#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3khp n ASP 4 N 0.00 3.43 0.00 4.38 9.92 -1.21 -4.83 116.55 128.24 3khp n ASP 4 Ca 0.00 0.41 0.08 0.00 -0.53 0.00 0.00 54.79 54.75 3khp n ASP 4 Cb 0.00 -1.53 0.44 0.00 -0.64 0.00 0.00 41.12 39.39 3khp n ASP 4 CO 0.00 0.00 0.00 -2.65 0.13 0.00 0.00 177.20 174.68 3khp n PRO 5 N 8.36 0.43 0.21 -0.24 -0.02 -1.26 -1.88 135.00 140.59 3khp n PRO 5 Ca 0.28 0.03 0.15 0.00 -2.02 0.00 0.00 63.50 61.93 3khp n PRO 5 Cb 0.42 -1.50 0.60 0.00 -0.02 0.00 0.00 33.50 33.00 3khp n PRO 5 CO 0.00 0.00 0.00 -0.91 1.98 0.00 0.00 175.50 176.57 3khp h ASN 6 N 0.00 0.00 0.24 2.55 2.35 -1.99 -3.34 115.58 115.39 3khp h ASN 6 Ca 0.00 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.75 3khp h ASN 6 Cb 0.03 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.40 3khp h ASN 6 CO 0.00 0.00 0.00 -1.54 -1.65 0.00 0.00 177.43 174.24 3khp n SER 7 N -2.68 0.00 -4.71 5.81 3.41 -0.79 -4.88 113.62 109.78 3khp n SER 7 Ca 0.01 -0.54 -0.43 0.00 -0.26 0.00 0.00 58.87 57.66 3khp n SER 7 Cb 0.27 -0.13 -0.01 0.00 -0.26 0.00 0.00 64.21 64.07 3khp n SER 7 CO 0.00 0.00 0.00 -0.38 -0.16 0.00 0.00 175.04 174.50 3khp n ILE 8 N -1.13 1.52 -0.49 -1.33 5.41 -1.26 -1.70 119.36 120.38 3khp n ILE 8 Ca 0.18 -0.38 0.00 0.00 1.00 0.00 0.00 62.75 63.55 3khp n ILE 8 Cb 0.16 -1.68 0.00 0.00 -0.71 0.00 0.00 39.64 37.41 3khp n ILE 8 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 3khp n GLY 9 N 1.38 1.62 3.76 7.39 0.00 -0.35 -5.02 105.19 113.97 3khp n GLY 9 Ca 0.07 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.74 3khp n GLY 9 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3khp s ALA 10 N -3.35 2.57 0.04 4.61 0.00 -0.69 -4.84 121.76 120.10 3khp s ALA 10 Ca 0.00 0.84 0.03 0.00 0.00 0.00 0.00 51.96 52.83 3khp s ALA 10 Cb 0.00 -3.39 -0.02 0.00 0.00 0.00 0.00 23.12 19.71 3khp s ALA 10 CO 0.00 -1.06 -0.09 0.14 0.00 0.00 0.00 175.76 174.75 3khp s VAL 11 N -1.83 0.67 0.30 0.00 -7.23 -1.26 -2.25 120.40 108.81 3khp s VAL 11 Ca 0.73 -1.03 -0.11 0.00 -1.81 0.00 0.00 61.98 59.77 3khp s VAL 11 Cb -0.26 -0.69 -0.07 0.00 0.56 0.00 0.00 36.38 35.92 3khp s VAL 11 CO 0.33 -0.28 0.65 0.42 -0.31 0.00 0.00 175.10 175.91 3khp s THR 12 N -1.20 4.84 0.83 5.32 -4.23 -1.12 -5.01 115.64 115.08 3khp s THR 12 Ca -0.07 0.58 -0.12 0.00 -1.18 0.00 0.00 61.69 60.90 3khp s THR 12 Cb -0.09 -3.66 0.10 0.00 1.34 0.00 0.00 72.50 70.19 3khp s THR 12 CO 0.01 -0.24 1.18 -1.61 -0.54 0.00 0.00 174.62 173.42 3khp s GLU 13 N -3.20 1.50 0.49 3.99 0.41 -1.26 -4.41 118.70 116.22 3khp s GLU 13 Ca 0.50 1.68 -0.23 0.00 -0.41 0.00 0.00 54.97 56.50 3khp s GLU 13 Cb -0.11 -1.77 -0.07 0.00 -1.78 0.00 0.00 34.13 30.40 3khp s GLU 13 CO 0.24 -2.30 1.25 -2.30 -0.49 0.00 0.00 175.26 171.66 3khp n PRO 14 N -3.55 1.68 -4.85 0.39 -0.02 -1.26 -4.81 135.00 122.59 3khp n PRO 14 Ca 0.13 0.61 -0.27 0.00 -2.02 0.00 0.00 63.50 61.95 3khp n PRO 14 Cb 0.51 -2.41 -0.16 0.00 -0.02 0.00 0.00 33.50 31.42 3khp n PRO 14 CO 0.00 0.00 0.00 1.41 1.98 0.00 0.00 175.50 178.89 3khp s MET 15 N -2.51 1.96 -0.41 -0.52 1.75 0.89 -4.94 119.30 115.52 3khp s MET 15 Ca 0.67 -0.61 -0.29 0.00 -1.25 0.00 0.00 55.69 54.21 3khp s MET 15 Cb -0.46 -1.64 0.02 0.00 2.84 0.00 0.00 34.83 35.58 3khp s MET 15 CO 0.53 0.19 1.20 -1.17 -0.65 0.00 0.00 175.02 175.13 3khp s LEU 16 N 0.21 3.72 -0.22 4.11 2.96 -1.26 0.17 118.68 128.37 3khp s LEU 16 Ca -0.08 0.76 -0.09 0.00 -0.22 0.00 0.00 54.13 54.50 3khp s LEU 16 Cb -0.13 -3.55 -0.04 0.00 0.50 0.00 0.00 46.19 42.97 3khp s LEU 16 CO 0.03 -1.19 0.11 0.12 -1.32 0.00 0.00 176.35 174.10 3khp s PHE 17 N 4.48 3.27 -0.01 5.38 5.36 0.14 -4.96 117.98 131.64 3khp s PHE 17 Ca 0.51 0.10 0.06 0.00 -0.96 0.00 0.00 56.93 56.64 3khp s PHE 17 Cb -0.11 -2.19 -0.02 0.00 -0.34 0.00 0.00 43.02 40.37 3khp s PHE 17 CO 0.27 0.06 -0.19 -1.21 -1.46 0.00 0.00 175.22 172.70 3khp s GLU 18 N 0.81 1.48 0.02 10.12 2.02 -1.26 -0.64 118.70 131.24 3khp s GLU 18 Ca 0.06 -0.70 -0.20 0.00 0.02 0.00 0.00 54.97 54.15 3khp s GLU 18 Cb -0.13 -1.45 0.04 0.00 0.10 0.00 0.00 34.13 32.69 3khp s GLU 18 CO 0.02 0.39 0.45 1.67 0.02 0.00 0.00 175.26 177.81 3khp s TRP 19 N -0.49 -0.33 0.48 1.61 -2.14 -0.39 -5.01 118.94 112.67 3khp s TRP 19 Ca 0.07 0.39 0.03 0.00 2.66 0.00 0.00 56.10 59.25 3khp s TRP 19 Cb -0.07 0.24 0.03 0.00 -3.10 0.00 0.00 33.47 30.57 3khp s TRP 19 CO -0.00 -0.56 0.25 0.25 -2.66 0.00 0.00 176.95 174.23 3khp n THR 20 N 0.67 0.00 0.23 0.66 -2.24 -1.26 -1.13 114.28 111.20 3khp n THR 20 Ca -0.19 -2.00 0.06 0.00 -2.27 0.00 0.00 64.05 59.64 3khp n THR 20 Cb 0.59 0.08 0.51 0.00 -2.10 0.00 0.00 70.33 69.41 3khp n THR 20 CO 0.00 0.00 0.00 -2.24 -0.57 0.00 0.00 175.07 172.26 3khp h ASP 21 N 0.74 0.00 -0.89 3.42 2.03 -1.93 -2.09 116.42 117.70 3khp h ASP 21 Ca -0.33 0.00 0.06 0.00 -0.73 0.00 0.00 57.03 56.03 3khp h ASP 21 Cb 1.13 0.00 -0.06 0.00 -0.83 0.00 0.00 39.33 39.57 3khp h ASP 21 CO 0.53 0.17 0.56 -0.09 -1.03 0.00 0.00 179.24 179.38 3khp h ARG 22 N 0.00 1.00 -0.24 4.15 2.43 -1.96 -0.11 114.38 119.65 3khp h ARG 22 Ca -0.00 -0.06 -0.03 0.00 -0.81 0.00 0.00 59.98 59.08 3khp h ARG 22 Cb 0.30 -0.23 -0.01 0.00 -0.42 0.00 0.00 29.97 29.62 3khp h ARG 22 CO 0.02 0.66 0.03 -0.44 -1.51 0.00 0.00 179.97 178.74 3khp h ASP 23 N 1.03 0.38 0.37 -3.80 3.32 -1.71 0.03 116.42 116.05 3khp h ASP 23 Ca 0.38 -0.27 -0.17 0.00 0.02 0.00 0.00 57.03 56.99 3khp h ASP 23 Cb 0.13 -0.10 -0.01 0.00 0.22 0.00 0.00 39.33 39.57 3khp h ASP 23 CO -0.16 0.56 -0.70 0.71 -1.72 0.00 0.00 179.24 177.93 3khp h THR 24 N 0.20 1.41 -0.30 0.35 1.35 -1.49 -0.39 112.91 114.04 3khp h THR 24 Ca 0.07 -2.16 -0.05 0.00 -0.55 0.00 0.00 66.41 63.71 3khp h THR 24 Cb 0.34 2.13 -0.01 0.00 -1.73 0.00 0.00 68.15 68.88 3khp h THR 24 CO 0.01 0.64 -0.03 -0.07 -0.25 0.00 0.00 175.52 175.82 3khp h LEU 25 N 0.20 0.54 -0.56 3.87 3.38 -0.99 -2.02 115.31 119.72 3khp h LEU 25 Ca -0.02 -0.33 0.04 0.00 0.09 0.00 0.00 57.88 57.65 3khp h LEU 25 Cb 1.25 -0.14 -0.04 0.00 0.09 0.00 0.00 40.66 41.82 3khp h LEU 25 CO 0.11 0.74 0.32 0.25 0.09 0.00 0.00 178.44 179.95 3khp h LEU 26 N 0.32 0.50 -0.27 1.67 5.85 -0.86 -1.71 115.31 120.81 3khp h LEU 26 Ca 0.08 0.01 0.02 0.00 0.84 0.00 0.00 57.88 58.84 3khp h LEU 26 Cb 0.48 -0.09 -0.03 0.00 0.37 0.00 0.00 40.66 41.40 3khp h LEU 26 CO 0.02 0.35 0.12 0.22 -0.34 0.00 0.00 178.44 178.80 3khp h TYR 27 N 0.63 0.22 -0.81 1.25 3.20 -1.06 0.45 116.97 120.84 3khp h TYR 27 Ca 0.24 0.01 0.03 0.00 3.14 0.00 0.00 58.73 62.15 3khp h TYR 27 Cb 0.08 -0.06 -0.05 0.00 1.54 0.00 0.00 36.73 38.24 3khp h TYR 27 CO -0.07 0.11 0.52 0.00 -1.64 0.00 0.00 178.16 177.08 3khp h ALA 28 N 1.15 1.06 -0.28 1.82 0.00 -1.01 0.30 119.26 122.31 3khp h ALA 28 Ca 0.12 -0.04 -0.13 0.00 0.00 0.00 0.00 54.91 54.86 3khp h ALA 28 Cb 0.06 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.55 3khp h ALA 28 CO -0.10 0.36 -0.37 0.82 0.00 0.00 0.00 179.25 179.96 3khp h ILE 29 N 1.03 1.29 -0.92 0.00 2.04 -0.96 -0.85 117.51 119.14 3khp h ILE 29 Ca 0.32 -1.53 0.16 0.00 1.00 0.00 0.00 64.86 64.82 3khp h ILE 29 Cb -0.01 1.48 -0.08 0.00 -0.74 0.00 0.00 36.82 37.47 3khp h ILE 29 CO -0.11 0.49 0.59 1.23 0.00 0.00 0.00 178.15 180.35 3khp h GLY 30 N 1.01 1.25 -3.34 5.37 0.00 0.16 -0.65 103.07 106.86 3khp h GLY 30 Ca 0.05 -0.29 -0.09 0.00 0.00 0.00 0.00 47.33 47.00 3khp h GLY 30 CO 0.08 0.05 0.12 3.33 0.00 0.00 0.00 176.54 180.11 3khp n VAL 31 N -4.59 2.52 -0.45 4.60 0.24 -0.07 -4.39 118.33 116.19 3khp n VAL 31 Ca 0.19 -1.31 0.00 0.00 -2.04 0.00 0.00 64.34 61.18 3khp n VAL 31 Cb 0.53 -0.36 0.00 0.00 -1.47 0.00 0.00 33.84 32.55 3khp n VAL 31 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 3khp n GLY 32 N 0.24 0.74 3.77 7.63 0.00 -0.25 -4.24 105.19 113.08 3khp n GLY 32 Ca 0.30 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.97 3khp n GLY 32 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3khp s ALA 33 N -2.61 2.70 0.00 4.61 0.00 -0.36 -4.98 121.76 121.12 3khp s ALA 33 Ca 0.00 0.84 0.00 0.00 0.00 0.00 0.00 51.96 52.80 3khp s ALA 33 Cb 0.00 -3.37 0.00 0.00 0.00 0.00 0.00 23.12 19.75 3khp s ALA 33 CO 0.00 -0.79 0.00 0.41 0.00 0.00 0.00 175.76 175.38 3khp n GLY 34 N 0.19 4.96 0.22 0.00 0.00 -1.26 -4.31 105.19 104.99 3khp n GLY 34 Ca 0.12 -0.98 0.15 0.00 0.00 0.00 0.00 46.02 45.31 3khp n GLY 34 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 173.32 172.41 3khp h THR 35 N 0.00 0.00 -0.05 2.61 1.35 -1.99 -1.01 112.91 113.81 3khp h THR 35 Ca 0.00 -0.43 0.00 0.00 -0.55 0.00 0.00 66.41 65.43 3khp h THR 35 Cb 0.00 1.34 0.00 0.00 -1.73 0.00 0.00 68.15 67.76 3khp h THR 35 CO 0.00 0.00 0.00 0.61 -0.25 0.00 0.00 175.52 175.88 3khp n GLY 36 N 0.09 0.08 2.60 5.82 0.00 -1.26 -4.28 105.19 108.23 3khp n GLY 36 Ca 0.01 -0.44 -0.22 0.00 0.00 0.00 0.00 46.02 45.37 3khp n GLY 36 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3khp n ASP 37 N 0.22 3.53 0.28 1.61 8.00 -0.38 -4.93 116.55 124.87 3khp n ASP 37 Ca 0.18 -3.42 0.14 0.00 0.71 0.00 0.00 54.79 52.40 3khp n ASP 37 Cb 0.35 -0.52 0.86 0.00 -0.02 0.00 0.00 41.12 41.79 3khp n ASP 37 CO 0.00 0.00 0.00 -0.07 -0.39 0.00 0.00 177.20 176.74 3khp h LEU 38 N 2.82 0.00 -1.75 0.64 3.38 -1.75 -0.28 115.31 118.37 3khp h LEU 38 Ca 0.15 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 58.09 3khp h LEU 38 Cb 0.87 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.61 3khp h LEU 38 CO 0.73 0.00 -0.16 0.00 0.09 0.00 0.00 178.44 179.10 3khp h ALA 39 N 1.97 1.50 0.00 1.53 0.00 -1.86 -1.11 119.26 121.29 3khp h ALA 39 Ca 0.01 -0.15 -0.29 0.00 0.00 0.00 0.00 54.91 54.48 3khp h ALA 39 Cb 0.07 -0.03 -0.06 0.00 0.00 0.00 0.00 17.79 17.78 3khp h ALA 39 CO -0.00 0.21 -2.21 1.19 0.00 0.00 0.00 179.25 178.44 3khp n PHE 40 N -4.01 0.00 0.96 0.00 3.72 -0.20 0.23 117.46 118.17 3khp n PHE 40 Ca -0.02 0.00 0.10 0.00 -0.05 0.00 0.00 57.45 57.48 3khp n PHE 40 Cb 0.25 -0.84 -0.03 0.00 -0.94 0.00 0.00 39.48 37.91 3khp n PHE 40 CO 0.00 0.00 0.00 0.25 -0.05 0.00 0.00 176.76 176.96 3khp n THR 41 N -2.61 0.00 -4.15 4.37 -2.24 -0.72 -4.49 114.28 104.44 3khp n THR 41 Ca -0.27 -0.21 -0.12 0.00 -2.27 0.00 0.00 64.05 61.19 3khp n THR 41 Cb 1.02 1.19 -0.10 0.00 -2.10 0.00 0.00 70.33 70.33 3khp n THR 41 CO 0.00 0.00 0.00 0.42 -0.57 0.00 0.00 175.07 174.92 3khp s THR 42 N -2.54 0.70 -0.17 4.28 -4.23 -0.42 -4.97 115.64 108.29 3khp s THR 42 Ca 0.15 -1.68 0.06 0.00 -1.18 0.00 0.00 61.69 59.04 3khp s THR 42 Cb 0.17 -1.37 -0.08 0.00 1.34 0.00 0.00 72.50 72.55 3khp s THR 42 CO 0.62 -0.70 0.21 -1.84 -0.54 0.00 0.00 174.62 172.37 3khp n GLU 43 N 0.41 2.88 -0.61 3.99 0.00 -1.26 -4.27 120.64 121.78 3khp n GLU 43 Ca -0.15 -0.03 0.04 0.00 0.00 0.00 0.00 57.16 57.02 3khp n GLU 43 Cb 0.59 -0.95 0.06 0.00 0.00 0.00 0.00 31.44 31.14 3khp n GLU 43 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.13 177.40 3khp n ASN 44 N -1.40 0.99 -4.76 -1.84 6.94 -1.26 -4.49 115.26 109.44 3khp n ASN 44 Ca 0.00 -2.49 -0.40 0.00 -0.02 0.00 0.00 54.58 51.67 3khp n ASN 44 Cb 0.13 -0.32 -0.06 0.00 -2.36 0.00 0.00 39.78 37.17 3khp n ASN 44 CO 0.00 0.00 0.00 -0.44 -1.03 0.00 0.00 177.26 175.79 3khp s SER 45 N -1.93 7.60 0.03 0.53 0.01 -1.26 -4.95 113.70 113.72 3khp s SER 45 Ca 0.19 1.89 -0.32 0.00 1.31 0.00 0.00 55.95 59.02 3khp s SER 45 Cb 0.19 -2.59 -0.11 0.00 0.21 0.00 0.00 66.02 63.72 3khp s SER 45 CO -0.04 0.17 1.86 1.57 0.41 0.00 0.00 173.24 177.21 3khp n HIS 46 N 1.49 2.45 -1.12 2.43 -0.00 -1.26 -2.02 115.22 117.20 3khp n HIS 46 Ca -0.03 -0.11 -0.04 0.00 0.46 0.00 0.00 57.72 58.00 3khp n HIS 46 Cb 0.47 -2.71 -0.02 0.00 -0.12 0.00 0.00 29.99 27.62 3khp n HIS 46 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 3khp n GLY 47 N 4.28 0.68 2.67 1.57 0.00 -1.26 -5.01 105.19 108.13 3khp n GLY 47 Ca 0.20 -0.47 -0.26 0.00 0.00 0.00 0.00 46.02 45.49 3khp n GLY 47 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3khp s ILE 48 N -2.03 0.17 0.27 -0.61 1.01 -0.86 -5.12 121.20 114.03 3khp s ILE 48 Ca 0.00 -0.29 -0.26 0.00 0.00 0.00 0.00 60.65 60.10 3khp s ILE 48 Cb 0.00 -0.74 -0.09 0.00 0.01 0.00 0.00 42.46 41.64 3khp s ILE 48 CO 0.00 -0.22 0.90 -1.81 0.00 0.00 0.00 174.94 173.81 3khp s ASP 49 N 2.02 7.40 0.27 3.58 1.01 -1.26 -4.34 116.67 125.35 3khp s ASP 49 Ca 0.01 1.80 -0.30 0.00 0.71 0.00 0.00 52.55 54.77 3khp s ASP 49 Cb -0.16 -2.56 -0.10 0.00 1.01 0.00 0.00 42.92 41.10 3khp s ASP 49 CO -0.08 0.04 1.49 -1.58 0.21 0.00 0.00 175.17 175.24 3khp s GLN 50 N -1.69 4.22 0.10 8.23 0.74 -1.26 -4.77 119.66 125.23 3khp s GLN 50 Ca 0.45 2.39 0.07 0.00 0.05 0.00 0.00 55.36 58.32 3khp s GLN 50 Cb -0.21 -3.08 -0.04 0.00 1.10 0.00 0.00 33.01 30.78 3khp s GLN 50 CO 0.26 -0.48 -0.09 -0.65 -0.55 0.00 0.00 175.29 173.77 3khp s GLN 51 N -0.51 2.15 -0.18 1.67 -0.21 0.14 -4.84 119.66 117.88 3khp s GLN 51 Ca 0.60 -1.01 -0.07 0.00 0.02 0.00 0.00 55.36 54.90 3khp s GLN 51 Cb -0.44 -2.32 -0.04 0.00 1.00 0.00 0.00 33.01 31.21 3khp s GLN 51 CO 0.46 0.51 0.05 0.08 -2.12 0.00 0.00 175.29 174.27 3khp s VAL 52 N -1.22 4.65 0.21 1.09 1.01 -1.26 -4.41 120.40 120.47 3khp s VAL 52 Ca 0.22 -0.08 -0.30 0.00 0.00 0.00 0.00 61.98 61.81 3khp s VAL 52 Cb -0.11 -3.09 -0.09 0.00 0.00 0.00 0.00 36.38 33.08 3khp s VAL 52 CO 0.14 0.46 1.34 -0.76 0.00 0.00 0.00 175.10 176.27 3khp s LEU 53 N 0.45 4.41 0.53 3.92 1.43 -1.26 -4.74 118.68 123.41 3khp s LEU 53 Ca 0.02 2.45 0.23 0.00 -1.03 0.00 0.00 54.13 55.80 3khp s LEU 53 Cb -0.13 -3.61 1.37 0.00 0.03 0.00 0.00 46.19 43.85 3khp s LEU 53 CO 0.01 -0.57 2.04 1.55 0.23 0.00 0.00 176.35 179.61 3khp h PRO 54 N 5.37 0.00 0.00 1.29 0.13 -1.91 -0.15 132.00 136.73 3khp h PRO 54 Ca -0.45 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.68 3khp h PRO 54 Cb 1.21 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.34 3khp h PRO 54 CO 0.78 0.00 0.00 0.25 -0.23 0.00 0.00 178.00 178.80 3khp n THR 55 N -4.41 1.50 0.23 1.56 -2.24 -1.26 -1.21 114.28 108.45 3khp n THR 55 Ca 0.06 0.43 0.14 0.00 -2.27 0.00 0.00 64.05 62.41 3khp n THR 55 Cb 0.45 -1.35 0.69 0.00 -2.10 0.00 0.00 70.33 68.03 3khp n THR 55 CO 0.00 0.00 0.00 0.22 -0.57 0.00 0.00 175.07 174.72 3khp h TYR 56 N 0.00 0.00 -0.95 4.78 3.20 -1.39 -1.86 116.97 120.75 3khp h TYR 56 Ca 0.00 0.00 0.25 0.00 3.14 0.00 0.00 58.73 62.12 3khp h TYR 56 Cb 0.10 0.00 -0.06 0.00 1.54 0.00 0.00 36.73 38.31 3khp h TYR 56 CO 0.00 0.00 0.65 0.00 -1.64 0.00 0.00 178.16 177.17 3khp h ALA 57 N 2.04 2.53 0.00 1.82 0.00 -1.39 -0.24 119.26 124.01 3khp h ALA 57 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 3khp h ALA 57 Cb 0.07 0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.89 3khp h ALA 57 CO 0.00 -0.83 0.00 -0.39 0.00 0.00 0.00 179.25 178.03 3khp h VAL 58 N 0.22 0.00 0.03 0.00 -1.51 -1.60 0.60 116.25 113.98 3khp h VAL 58 Ca 0.48 -0.43 -0.38 0.00 -1.23 0.00 0.00 66.70 65.14 3khp h VAL 58 Cb 1.52 1.37 -0.05 0.00 -2.13 0.00 0.00 31.29 32.00 3khp h VAL 58 CO -0.12 0.00 -2.20 -0.38 -1.23 0.00 0.00 177.57 173.64 3khp n ILE 59 N -2.89 1.57 1.03 7.19 2.08 -0.18 -4.17 119.36 123.98 3khp n ILE 59 Ca 0.01 -0.44 0.12 0.00 0.56 0.00 0.00 62.75 63.00 3khp n ILE 59 Cb 0.28 -1.72 0.28 0.00 -0.75 0.00 0.00 39.64 37.73 3khp n ILE 59 CO 0.00 0.00 0.00 0.00 0.56 0.00 0.00 176.55 177.11 3khp s PRO 62 N -3.12 4.31 0.23 0.00 0.04 -1.26 -4.64 135.00 130.56 3khp s PRO 62 Ca 0.41 2.02 0.24 0.00 0.04 0.00 0.00 61.00 63.72 3khp s PRO 62 Cb 0.37 -3.39 0.92 0.00 0.04 0.00 0.00 34.50 32.44 3khp s PRO 62 CO -0.09 -0.49 1.73 0.00 0.04 0.00 0.00 177.00 178.19 3khp n ALA 63 N 4.55 1.86 0.36 8.56 0.00 -1.26 -4.21 120.51 130.37 3khp n ALA 63 Ca 0.12 0.04 0.12 0.00 0.00 0.00 0.00 53.44 53.72 3khp n ALA 63 Cb 0.43 -1.41 0.51 0.00 0.00 0.00 0.00 19.45 18.99 3khp n ALA 63 CO 0.00 0.00 0.00 1.97 0.00 0.00 0.00 177.50 179.47 3khp n PHE 64 N -2.20 0.83 0.06 0.00 -1.74 -1.26 -2.41 117.46 110.73 3khp n PHE 64 Ca 0.03 0.34 0.21 0.00 -0.56 0.00 0.00 57.45 57.48 3khp n PHE 64 Cb 0.29 -1.05 0.70 0.00 1.52 0.00 0.00 39.48 40.95 3khp n PHE 64 CO 0.00 0.00 0.00 0.78 -0.56 0.00 0.00 176.76 176.98 3khp h GLY 65 N 1.89 0.00 1.59 4.97 0.00 -1.98 -1.98 103.07 107.57 3khp h GLY 65 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 3khp h GLY 65 CO 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 176.54 176.26 3khp n ALA 66 N -2.30 2.65 -0.01 3.60 0.00 -1.01 -4.01 120.51 119.43 3khp n ALA 66 Ca 0.09 -0.15 -0.09 0.00 0.00 0.00 0.00 53.44 53.29 3khp n ALA 66 Cb 0.75 -1.33 -0.04 0.00 0.00 0.00 0.00 19.45 18.83 3khp n ALA 66 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3khp h ALA 67 N 2.63 0.03 -0.90 0.00 0.00 -1.59 -1.50 119.26 117.93 3khp h ALA 67 Ca 0.00 0.05 0.24 0.00 0.00 0.00 0.00 54.91 55.20 3khp h ALA 67 Cb 0.69 0.17 -0.05 0.00 0.00 0.00 0.00 17.79 18.59 3khp h ALA 67 CO 0.00 -0.52 0.62 0.00 0.00 0.00 0.00 179.25 179.35 3khp h ALA 68 N 1.04 2.55 0.00 0.00 0.00 -1.77 0.67 119.26 121.75 3khp h ALA 68 Ca 0.07 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.98 3khp h ALA 68 Cb 0.18 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.00 3khp h ALA 68 CO -0.17 -0.83 0.00 0.87 0.00 0.00 0.00 179.25 179.12 3khp h LYS 69 N 0.18 0.00 0.00 0.00 6.56 -1.50 -3.53 116.57 118.28 3khp h LYS 69 Ca 0.45 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 60.04 3khp h LYS 69 Cb 1.48 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 33.14 3khp h LYS 69 CO -0.09 0.00 0.00 0.28 -2.06 0.00 0.00 179.45 177.58 3khp n VAL 70 N -2.99 0.00 0.00 0.50 0.31 0.23 -4.80 118.33 111.58 3khp n VAL 70 Ca 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.35 3khp n VAL 70 Cb 0.35 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.28 3khp n VAL 70 CO 0.00 0.00 0.00 0.18 -1.32 0.00 0.00 176.83 175.69 3khp n LEU 78 N 0.00 0.85 -4.53 7.52 4.77 -1.26 -3.30 117.00 121.04 3khp n LEU 78 Ca 0.00 0.00 -0.56 0.00 -0.03 0.00 0.00 56.01 55.42 3khp n LEU 78 Cb 0.00 0.00 -0.07 0.00 -2.33 0.00 0.00 43.42 41.02 3khp n LEU 78 CO 0.00 0.04 0.68 -0.11 -1.33 0.00 0.00 177.39 176.67 3khp n LEU 79 N -2.23 0.63 0.00 2.23 7.94 -1.26 0.29 117.00 124.60 3khp n LEU 79 Ca 0.00 1.14 0.00 0.00 -1.11 0.00 0.00 56.01 56.04 3khp n LEU 79 Cb 0.22 -1.03 0.00 0.00 0.53 0.00 0.00 43.42 43.14 3khp n LEU 79 CO 0.00 -1.59 0.00 1.41 -1.11 0.00 0.00 177.39 176.10 3khp n HIS 80 N 1.84 0.00 -2.00 1.96 8.25 0.18 -4.64 115.22 120.82 3khp n HIS 80 Ca 0.19 0.00 -0.21 0.00 -0.26 0.00 0.00 57.72 57.44 3khp n HIS 80 Cb 0.13 0.00 0.13 0.00 1.12 0.00 0.00 29.99 31.37 3khp n HIS 80 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3khp n GLY 81 N -2.00 -0.68 3.21 -1.41 0.00 0.86 -4.69 105.19 100.48 3khp n GLY 81 Ca 0.00 -1.81 -0.12 0.00 0.00 0.00 0.00 46.02 44.09 3khp n GLY 81 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 3khp s SER 82 N -4.52 1.17 -0.02 1.61 0.01 -0.83 -0.89 113.70 110.23 3khp s SER 82 Ca 0.55 -1.12 -0.01 0.00 1.31 0.00 0.00 55.95 56.69 3khp s SER 82 Cb -0.02 0.11 0.02 0.00 0.21 0.00 0.00 66.02 66.34 3khp s SER 82 CO 0.38 -0.54 0.04 -1.58 0.41 0.00 0.00 173.24 171.96 3khp s GLN 83 N -3.89 0.01 0.13 12.44 2.00 -0.47 -1.68 119.66 128.19 3khp s GLN 83 Ca 0.20 0.14 0.08 0.00 -2.00 0.00 0.00 55.36 53.78 3khp s GLN 83 Cb 0.06 -0.13 -0.04 0.00 0.80 0.00 0.00 33.01 33.70 3khp s GLN 83 CO 0.01 -0.10 -0.19 0.20 -0.50 0.00 0.00 175.29 174.71 3khp s GLY 84 N 0.63 1.29 0.06 2.59 0.00 0.07 -1.25 107.32 110.71 3khp s GLY 84 Ca -0.05 -1.36 0.02 0.00 0.00 0.00 0.00 44.72 43.33 3khp s GLY 84 CO -0.02 -1.39 -0.07 -0.26 0.00 0.00 0.00 173.10 171.36 3khp s ILE 85 N -1.67 0.55 -0.07 0.90 -4.36 0.13 -0.64 121.20 116.04 3khp s ILE 85 Ca 0.11 -1.46 -0.03 0.00 -0.26 0.00 0.00 60.65 59.01 3khp s ILE 85 Cb -0.08 -1.07 0.04 0.00 1.25 0.00 0.00 42.46 42.60 3khp s ILE 85 CO 0.05 -0.62 0.16 -0.60 0.24 0.00 0.00 174.94 174.16 3khp s ARG 86 N -2.62 0.10 -0.06 0.37 3.52 0.49 -2.27 118.95 118.48 3khp s ARG 86 Ca -0.01 0.40 0.03 0.00 -0.13 0.00 0.00 55.73 56.02 3khp s ARG 86 Cb -0.03 -0.18 -0.03 0.00 -1.56 0.00 0.00 34.95 33.16 3khp s ARG 86 CO -0.02 -0.17 -0.12 -0.51 -0.81 0.00 0.00 175.30 173.67 3khp s LEU 87 N 1.24 2.88 -0.01 -0.88 2.01 0.14 -0.57 118.68 123.49 3khp s LEU 87 Ca -0.09 -0.14 0.14 0.00 0.01 0.00 0.00 54.13 54.06 3khp s LEU 87 Cb -0.11 -1.60 -0.18 0.00 0.01 0.00 0.00 46.19 44.31 3khp s LEU 87 CO -0.06 0.35 0.52 1.41 1.01 0.00 0.00 176.35 179.57 3khp n HIS 88 N 2.32 0.00 -4.03 0.29 8.25 0.64 -4.81 115.22 117.87 3khp n HIS 88 Ca -0.17 0.00 -0.09 0.00 -0.26 0.00 0.00 57.72 57.19 3khp n HIS 88 Cb 0.52 -0.10 -0.09 0.00 1.12 0.00 0.00 29.99 31.45 3khp n HIS 88 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3khp s ALA 89 N -2.55 0.36 0.30 -1.41 0.00 -1.24 -5.03 121.76 112.20 3khp s ALA 89 Ca 0.02 -1.11 -0.29 0.00 0.00 0.00 0.00 51.96 50.58 3khp s ALA 89 Cb 0.10 0.73 -0.10 0.00 0.00 0.00 0.00 23.12 23.85 3khp s ALA 89 CO 0.59 -0.53 1.25 -2.14 0.00 0.00 0.00 175.76 174.94 3khp s PRO 90 N -3.98 4.43 0.14 0.00 0.02 -1.26 -4.97 135.00 129.40 3khp s PRO 90 Ca 0.17 2.09 -0.30 0.00 0.02 0.00 0.00 61.00 62.98 3khp s PRO 90 Cb 0.06 -3.12 -0.07 0.00 0.02 0.00 0.00 34.50 31.39 3khp s PRO 90 CO -0.02 -0.09 1.08 -0.51 -0.33 0.00 0.00 177.00 177.12 3khp s LEU 91 N -1.52 4.47 0.34 -5.54 1.43 -1.26 -5.03 118.68 111.58 3khp s LEU 91 Ca 0.49 2.00 -0.17 0.00 -1.03 0.00 0.00 54.13 55.42 3khp s LEU 91 Cb -0.37 -3.60 -0.09 0.00 0.03 0.00 0.00 46.19 42.16 3khp s LEU 91 CO 0.48 -0.22 0.78 -2.16 0.23 0.00 0.00 176.35 175.46 3khp s PRO 92 N -0.08 4.07 0.31 1.29 0.04 -1.26 -4.27 135.00 135.10 3khp s PRO 92 Ca 0.50 0.78 0.08 0.00 0.04 0.00 0.00 61.00 62.40 3khp s PRO 92 Cb -0.28 -2.42 0.82 0.00 0.04 0.00 0.00 34.50 32.66 3khp s PRO 92 CO 0.33 0.14 1.75 0.00 0.04 0.00 0.00 177.00 179.26 3khp h ALA 93 N 2.29 1.74 -4.05 8.56 0.00 -1.94 -3.38 119.26 122.48 3khp h ALA 93 Ca -0.48 0.10 -0.49 0.00 0.00 0.00 0.00 54.91 54.04 3khp h ALA 93 Cb 1.18 -0.03 -0.27 0.00 0.00 0.00 0.00 17.79 18.66 3khp h ALA 93 CO 0.65 -0.16 -0.81 0.00 0.00 0.00 0.00 179.25 178.92 3khp s ALA 94 N -5.81 1.29 0.00 0.00 0.00 -1.26 -3.08 121.76 112.90 3khp s ALA 94 Ca -0.11 -0.76 0.00 0.00 0.00 0.00 0.00 51.96 51.09 3khp s ALA 94 Cb 0.26 -0.27 0.00 0.00 0.00 0.00 0.00 23.12 23.11 3khp s ALA 94 CO 0.80 0.29 0.00 0.41 0.00 0.00 0.00 175.76 177.26 3khp n GLY 95 N 2.32 -0.85 3.38 0.00 0.00 -0.29 -4.99 105.19 104.75 3khp n GLY 95 Ca -0.16 -0.89 -0.12 0.00 0.00 0.00 0.00 46.02 44.85 3khp n GLY 95 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3khp s LYS 96 N -0.88 1.15 -0.03 1.61 -2.85 -1.26 -1.26 119.74 116.22 3khp s LYS 96 Ca 0.00 -0.51 -0.03 0.00 -1.00 0.00 0.00 55.97 54.43 3khp s LYS 96 Cb 0.00 0.52 0.01 0.00 -2.06 0.00 0.00 37.83 36.29 3khp s LYS 96 CO 0.00 -0.46 0.09 -0.51 0.10 0.00 0.00 175.35 174.56 3khp s LEU 97 N -2.60 1.68 -0.30 2.77 1.43 0.18 -4.55 118.68 117.29 3khp s LEU 97 Ca 0.00 0.09 -0.21 0.00 -1.03 0.00 0.00 54.13 52.99 3khp s LEU 97 Cb 0.00 0.34 -0.01 0.00 0.03 0.00 0.00 46.19 46.56 3khp s LEU 97 CO -0.10 -0.09 0.66 -0.55 0.23 0.00 0.00 176.35 176.50 3khp s SER 98 N -0.22 6.53 -0.04 2.29 0.15 0.76 -0.68 113.70 122.50 3khp s SER 98 Ca -0.03 0.50 0.04 0.00 0.70 0.00 0.00 55.95 57.16 3khp s SER 98 Cb -0.02 -2.35 -0.03 0.00 -1.71 0.00 0.00 66.02 61.92 3khp s SER 98 CO 0.00 -0.49 -0.16 -0.69 1.20 0.00 0.00 173.24 173.10 3khp s VAL 99 N 2.66 2.94 -0.04 4.45 1.01 0.13 -0.90 120.40 130.65 3khp s VAL 99 Ca 0.27 -0.81 -0.02 0.00 0.00 0.00 0.00 61.98 61.41 3khp s VAL 99 Cb -0.15 -2.15 0.02 0.00 0.00 0.00 0.00 36.38 34.10 3khp s VAL 99 CO 0.12 0.56 0.09 -0.69 0.00 0.00 0.00 175.10 175.18 3khp s VAL 100 N -0.75 -0.02 0.08 2.92 1.01 -0.72 -0.08 120.40 122.84 3khp s VAL 100 Ca 0.12 0.09 0.10 0.00 0.00 0.00 0.00 61.98 62.28 3khp s VAL 100 Cb -0.11 -0.15 -0.03 0.00 0.00 0.00 0.00 36.38 36.09 3khp s VAL 100 CO 0.01 0.04 -0.26 0.42 0.00 0.00 0.00 175.10 175.30 3khp s THR 101 N 0.54 2.23 0.03 3.92 -4.23 -1.26 -1.18 115.64 115.69 3khp s THR 101 Ca -0.04 -1.53 0.03 0.00 -1.18 0.00 0.00 61.69 58.97 3khp s THR 101 Cb -0.06 -1.92 -0.02 0.00 1.34 0.00 0.00 72.50 71.84 3khp s THR 101 CO -0.02 0.25 -0.10 -0.70 -0.54 0.00 0.00 174.62 173.51 3khp s GLU 102 N -1.60 0.65 -0.60 3.99 2.12 0.51 -2.78 118.70 121.00 3khp s GLU 102 Ca 0.13 -0.62 -0.27 0.00 0.36 0.00 0.00 54.97 54.57 3khp s GLU 102 Cb -0.10 -0.57 0.03 0.00 0.26 0.00 0.00 34.13 33.76 3khp s GLU 102 CO 0.04 0.13 1.16 0.08 -0.54 0.00 0.00 175.26 176.13 3khp s VAL 103 N -0.87 4.04 -0.14 3.70 1.01 -0.95 0.64 120.40 127.84 3khp s VAL 103 Ca -0.03 0.73 0.15 0.00 0.00 0.00 0.00 61.98 62.84 3khp s VAL 103 Cb -0.07 -4.72 -0.01 0.00 0.00 0.00 0.00 36.38 31.58 3khp s VAL 103 CO 0.01 -1.37 1.26 0.00 0.00 0.00 0.00 175.10 174.99 3khp h ALA 104 N 9.56 0.65 0.00 5.51 0.00 -0.51 -0.93 119.26 133.55 3khp h ALA 104 Ca -0.26 -0.58 0.00 0.00 0.00 0.00 0.00 54.91 54.08 3khp h ALA 104 Cb 1.06 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.87 3khp h ALA 104 CO 1.18 0.72 0.00 -3.47 0.00 0.00 0.00 179.25 177.69 3khp n ASP 105 N -3.13 0.00 -4.20 0.00 2.03 -1.13 -4.82 116.55 105.31 3khp n ASP 105 Ca -0.01 0.00 -0.30 0.00 0.52 0.00 0.00 54.79 55.00 3khp n ASP 105 Cb 0.77 0.00 -0.17 0.00 -0.72 0.00 0.00 41.12 41.00 3khp n ASP 105 CO 0.00 0.00 0.00 -0.63 -1.92 0.00 0.00 177.20 174.65 3khp s ILE 106 N -0.61 1.85 -0.19 5.18 -1.09 -1.26 -0.35 121.20 124.73 3khp s ILE 106 Ca 0.00 -0.92 -0.01 0.00 -2.23 0.00 0.00 60.65 57.49 3khp s ILE 106 Cb 0.00 -1.59 0.01 0.00 -1.58 0.00 0.00 42.46 39.30 3khp s ILE 106 CO 0.00 0.52 -0.14 -1.10 -1.23 0.00 0.00 174.94 172.99 3khp s GLN 107 N 0.18 3.16 -0.28 2.79 -0.21 0.05 -5.03 119.66 120.32 3khp s GLN 107 Ca -0.11 -0.75 -0.18 0.00 0.02 0.00 0.00 55.36 54.34 3khp s GLN 107 Cb -0.15 -2.72 0.09 0.00 1.00 0.00 0.00 33.01 31.22 3khp s GLN 107 CO 0.06 -0.15 0.74 0.34 -2.12 0.00 0.00 175.29 174.15 3khp s ASP 108 N 1.24 -0.85 -0.01 5.90 2.15 -1.26 -3.50 116.67 120.34 3khp s ASP 108 Ca 0.03 1.40 0.06 0.00 0.43 0.00 0.00 52.55 54.46 3khp s ASP 108 Cb -0.14 1.36 -0.01 0.00 -0.30 0.00 0.00 42.92 43.83 3khp s ASP 108 CO -0.07 -0.22 -0.19 0.00 -0.17 0.00 0.00 175.17 174.52 3khp s ALA 115 N 1.37 1.55 -0.15 3.66 0.00 -0.30 -5.06 121.76 122.84 3khp s ALA 115 Ca -0.08 -0.81 0.01 0.00 0.00 0.00 0.00 51.96 51.09 3khp s ALA 115 Cb -0.05 -0.39 0.01 0.00 0.00 0.00 0.00 23.12 22.69 3khp s ALA 115 CO -0.16 0.38 -0.19 0.42 0.00 0.00 0.00 175.76 176.21 3khp s ILE 116 N -0.45 2.30 -0.13 0.00 1.01 -1.23 0.57 121.20 123.28 3khp s ILE 116 Ca 0.07 -0.89 0.00 0.00 0.00 0.00 0.00 60.65 59.83 3khp s ILE 116 Cb -0.07 -1.94 0.02 0.00 0.01 0.00 0.00 42.46 40.48 3khp s ILE 116 CO -0.01 0.53 -0.12 -0.69 0.00 0.00 0.00 174.94 174.66 3khp s VAL 117 N 0.87 1.36 -0.29 2.92 1.01 -0.19 -0.77 120.40 125.31 3khp s VAL 117 Ca -0.05 -0.51 -0.08 0.00 0.00 0.00 0.00 61.98 61.34 3khp s VAL 117 Cb -0.15 -1.30 -0.00 0.00 0.00 0.00 0.00 36.38 34.93 3khp s VAL 117 CO -0.02 0.42 0.11 -0.69 0.00 0.00 0.00 175.10 174.91 3khp s VAL 118 N 1.46 4.26 -0.03 2.92 1.01 0.53 -0.07 120.40 130.48 3khp s VAL 118 Ca 0.03 -0.51 0.02 0.00 0.00 0.00 0.00 61.98 61.52 3khp s VAL 118 Cb -0.13 -3.16 -0.03 0.00 0.00 0.00 0.00 36.38 33.06 3khp s VAL 118 CO -0.08 0.12 -0.07 -0.76 0.00 0.00 0.00 175.10 174.30 3khp s LEU 119 N 1.56 3.14 0.04 3.92 1.43 0.31 0.28 118.68 129.36 3khp s LEU 119 Ca 0.04 -0.10 0.08 0.00 -1.03 0.00 0.00 54.13 53.12 3khp s LEU 119 Cb -0.17 -1.75 -0.02 0.00 0.03 0.00 0.00 46.19 44.28 3khp s LEU 119 CO 0.04 0.32 -0.22 -0.60 0.23 0.00 0.00 176.35 176.12 3khp s ARG 120 N -1.14 1.52 0.08 1.70 3.52 0.21 0.12 118.95 124.95 3khp s ARG 120 Ca 0.15 -0.95 0.05 0.00 -0.13 0.00 0.00 55.73 54.85 3khp s ARG 120 Cb -0.11 -1.62 -0.03 0.00 -1.56 0.00 0.00 34.95 31.63 3khp s ARG 120 CO 0.05 0.42 -0.15 0.20 -0.81 0.00 0.00 175.30 175.01 3khp s GLY 121 N -1.09 0.91 -0.02 8.12 0.00 0.65 0.19 107.32 116.08 3khp s GLY 121 Ca 0.08 -1.03 0.00 0.00 0.00 0.00 0.00 44.72 43.77 3khp s GLY 121 CO 0.01 -1.06 0.02 0.50 0.00 0.00 0.00 173.10 172.58 3khp s ARG 122 N -1.77 0.02 -0.09 2.90 0.52 -0.33 -1.05 118.95 119.15 3khp s ARG 122 Ca -0.01 0.15 0.03 0.00 -0.52 0.00 0.00 55.73 55.38 3khp s ARG 122 Cb -0.10 -0.27 0.01 0.00 0.52 0.00 0.00 34.95 35.11 3khp s ARG 122 CO 0.02 -0.15 -0.19 0.20 0.02 0.00 0.00 175.30 175.21 3khp s GLY 123 N 0.97 1.11 0.22 -3.53 0.00 0.42 -1.76 107.32 104.76 3khp s GLY 123 Ca -0.08 -0.75 0.11 0.00 0.00 0.00 0.00 44.72 44.00 3khp s GLY 123 CO -0.03 -0.13 -0.19 0.00 0.00 0.00 0.00 173.10 172.75 3khp s ASP 125 N -2.98 6.71 0.38 0.00 2.15 0.83 -0.17 116.67 123.59 3khp s ASP 125 Ca 0.25 2.29 0.06 0.00 0.43 0.00 0.00 52.55 55.58 3khp s ASP 125 Cb -0.07 -2.56 0.76 0.00 -0.30 0.00 0.00 42.92 40.75 3khp s ASP 125 CO 0.13 -0.83 1.99 -0.65 -0.17 0.00 0.00 175.17 175.63 3khp h PRO 126 N 8.40 0.54 0.12 4.34 0.11 -1.90 0.11 132.00 143.72 3khp h PRO 126 Ca -0.40 -0.06 -0.01 0.00 0.11 0.00 0.00 66.00 65.64 3khp h PRO 126 Cb 1.19 -0.11 0.00 0.00 0.11 0.00 0.00 31.00 32.19 3khp h PRO 126 CO 0.93 0.43 -0.06 0.93 -0.21 0.00 0.00 178.00 180.02 3khp h GLU 127 N 0.54 -0.15 0.00 1.05 3.07 -1.96 -3.35 114.58 113.77 3khp h GLU 127 Ca 0.14 0.01 0.00 0.00 -0.50 0.00 0.00 59.36 59.01 3khp h GLU 127 Cb 0.08 0.04 0.00 0.00 -0.84 0.00 0.00 28.75 28.03 3khp h GLU 127 CO -0.02 0.29 -0.11 0.66 -1.40 0.00 0.00 179.01 178.43 3khp h SER 128 N -0.92 0.00 -0.03 1.42 4.64 -1.97 -3.47 113.55 113.23 3khp h SER 128 Ca -0.02 -0.02 -0.01 0.00 -0.47 0.00 0.00 61.79 61.27 3khp h SER 128 Cb 0.51 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.60 3khp h SER 128 CO 0.03 0.01 -0.01 0.61 -0.87 0.00 0.00 176.83 176.60 3khp n GLY 129 N 1.24 0.25 3.76 -0.77 0.00 0.40 -4.99 105.19 105.07 3khp n GLY 129 Ca 0.05 -0.02 -0.40 0.00 0.00 0.00 0.00 46.02 45.65 3khp n GLY 129 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3khp s SER 130 N -2.04 7.25 0.10 1.61 0.15 -1.23 -4.69 113.70 114.84 3khp s SER 130 Ca 0.00 1.49 -0.31 0.00 0.70 0.00 0.00 55.95 57.83 3khp s SER 130 Cb 0.00 -2.47 -0.08 0.00 -1.71 0.00 0.00 66.02 61.76 3khp s SER 130 CO 0.00 0.09 1.54 -0.22 1.20 0.00 0.00 173.24 175.85 3khp s LEU 131 N -0.43 4.36 -0.15 3.45 2.96 -1.26 -0.12 118.68 127.49 3khp s LEU 131 Ca 0.37 2.45 -0.04 0.00 -0.22 0.00 0.00 54.13 56.69 3khp s LEU 131 Cb -0.21 -3.58 -0.08 0.00 0.50 0.00 0.00 46.19 42.82 3khp s LEU 131 CO 0.23 -0.80 -0.17 0.52 -1.32 0.00 0.00 176.35 174.81 3khp n VAL 132 N 4.34 0.86 -3.90 1.68 0.31 0.48 -4.69 118.33 117.41 3khp n VAL 132 Ca 0.14 -0.27 -0.11 0.00 -0.01 0.00 0.00 64.34 64.09 3khp n VAL 132 Cb 0.41 -1.38 -0.10 0.00 -0.91 0.00 0.00 33.84 31.85 3khp n VAL 132 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3khp s ALA 133 N -2.29 -0.21 0.00 3.52 0.00 -0.96 -0.26 121.76 121.56 3khp s ALA 133 Ca -0.21 -0.25 0.05 0.00 0.00 0.00 0.00 51.96 51.55 3khp s ALA 133 Cb 0.07 0.12 -0.01 0.00 0.00 0.00 0.00 23.12 23.29 3khp s ALA 133 CO 0.31 -0.19 -0.14 -1.21 0.00 0.00 0.00 175.76 174.52 3khp s GLU 134 N -1.38 1.10 0.08 0.00 2.02 0.26 -0.43 118.70 120.35 3khp s GLU 134 Ca -0.15 -0.59 0.04 0.00 0.02 0.00 0.00 54.97 54.29 3khp s GLU 134 Cb -0.08 -1.08 -0.03 0.00 0.10 0.00 0.00 34.13 33.03 3khp s GLU 134 CO 0.01 0.29 -0.11 0.95 0.02 0.00 0.00 175.26 176.42 3khp s THR 135 N -0.48 0.92 -0.13 3.63 -4.23 -0.22 -0.38 115.64 114.75 3khp s THR 135 Ca 0.05 -1.44 -0.03 0.00 -1.18 0.00 0.00 61.69 59.09 3khp s THR 135 Cb -0.06 -1.14 0.05 0.00 1.34 0.00 0.00 72.50 72.69 3khp s THR 135 CO 0.00 -0.43 0.05 -0.22 -0.54 0.00 0.00 174.62 173.48 3khp s LEU 136 N -2.08 0.62 -0.21 4.79 2.96 0.19 -0.25 118.68 124.70 3khp s LEU 136 Ca 0.00 -0.42 -0.00 0.00 -0.22 0.00 0.00 54.13 53.49 3khp s LEU 136 Cb -0.06 -0.38 0.02 0.00 0.50 0.00 0.00 46.19 46.27 3khp s LEU 136 CO 0.01 -0.28 -0.14 -0.89 -1.32 0.00 0.00 176.35 173.73 3khp s THR 137 N 2.02 2.43 -0.26 3.68 2.01 0.32 -0.75 115.64 125.09 3khp s THR 137 Ca 0.02 -0.97 -0.08 0.00 0.31 0.00 0.00 61.69 60.97 3khp s THR 137 Cb -0.15 -2.13 -0.03 0.00 0.01 0.00 0.00 72.50 70.20 3khp s THR 137 CO -0.07 0.39 0.10 -0.89 -0.69 0.00 0.00 174.62 173.47 3khp s THR 138 N 1.30 4.55 -0.20 -0.82 2.01 -0.68 0.12 115.64 121.92 3khp s THR 138 Ca 0.03 -0.13 -0.07 0.00 0.31 0.00 0.00 61.69 61.83 3khp s THR 138 Cb -0.15 -3.16 -0.03 0.00 0.01 0.00 0.00 72.50 69.17 3khp s THR 138 CO -0.09 0.29 0.05 -0.76 -0.69 0.00 0.00 174.62 173.42 3khp s LEU 139 N 1.65 3.56 -0.14 4.42 1.43 0.90 -1.96 118.68 128.53 3khp s LEU 139 Ca 0.06 -0.07 -0.08 0.00 -1.03 0.00 0.00 54.13 53.01 3khp s LEU 139 Cb -0.15 -1.91 -0.04 0.00 0.03 0.00 0.00 46.19 44.11 3khp s LEU 139 CO 0.05 0.09 0.13 -0.69 0.23 0.00 0.00 176.35 176.17 3khp s VAL 140 N 0.87 5.46 -0.03 -1.59 1.01 -1.26 -1.02 120.40 123.83 3khp s VAL 140 Ca 0.03 0.20 0.01 0.00 0.00 0.00 0.00 61.98 62.21 3khp s VAL 140 Cb -0.14 -3.41 -0.03 0.00 0.00 0.00 0.00 36.38 32.81 3khp s VAL 140 CO 0.02 0.57 -0.02 0.18 0.00 0.00 0.00 175.10 175.85 3khp n LEU 141 N 2.39 2.44 -0.40 3.92 4.77 0.19 -4.76 117.00 125.55 3khp n LEU 141 Ca -0.19 -0.02 -0.05 0.00 -0.03 0.00 0.00 56.01 55.72 3khp n LEU 141 Cb 0.54 -0.09 -0.01 0.00 -2.33 0.00 0.00 43.42 41.54 3khp n LEU 141 CO 0.33 0.47 0.07 -1.84 -1.33 0.00 0.00 177.39 175.09 3khp n GLU 153 N -2.51 0.00 -3.32 3.23 0.28 -1.26 -1.15 120.64 115.91 3khp n GLU 153 Ca -0.06 0.00 -0.41 0.00 -0.16 0.00 0.00 57.16 56.53 3khp n GLU 153 Cb 0.57 -0.13 -0.09 0.00 1.43 0.00 0.00 31.44 33.23 3khp n GLU 153 CO 0.00 0.00 0.00 1.03 -0.16 0.00 0.00 177.13 178.00 3khp s ARG 154 N 0.12 3.65 1.04 3.44 3.00 -1.26 -5.07 118.95 123.87 3khp s ARG 154 Ca 0.08 -0.23 -0.12 0.00 0.00 0.00 0.00 55.73 55.46 3khp s ARG 154 Cb -0.12 -3.79 0.19 0.00 0.00 0.00 0.00 34.95 31.23 3khp s ARG 154 CO 0.06 -0.55 0.90 -2.30 0.00 0.00 0.00 175.30 173.41 3khp n PRO 155 N 5.55 -1.34 -2.00 3.54 -0.02 -1.26 -4.84 135.00 134.63 3khp n PRO 155 Ca -0.07 -0.35 -0.42 0.00 -2.02 0.00 0.00 63.50 60.64 3khp n PRO 155 Cb 0.49 -2.17 -0.03 0.00 -0.02 0.00 0.00 33.50 31.77 3khp n PRO 155 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3khp s ALA 156 N -2.48 3.63 0.61 3.55 0.00 -1.26 -4.98 121.76 120.83 3khp s ALA 156 Ca 0.65 1.00 -0.18 0.00 0.00 0.00 0.00 51.96 53.44 3khp s ALA 156 Cb -0.23 -3.72 -0.06 0.00 0.00 0.00 0.00 23.12 19.11 3khp s ALA 156 CO 0.63 -1.28 0.72 0.00 0.00 0.00 0.00 175.76 175.82 3khp n ALA 157 N 6.60 -0.62 -0.97 0.00 0.00 -1.26 -4.98 120.51 119.28 3khp n ALA 157 Ca 0.17 -0.05 -0.30 0.00 0.00 0.00 0.00 53.44 53.26 3khp n ALA 157 Cb 0.42 -1.96 0.16 0.00 0.00 0.00 0.00 19.45 18.07 3khp n ALA 157 CO 0.00 0.00 0.00 -2.14 0.00 0.00 0.00 177.50 175.36 3khp s PRO 158 N -2.51 0.98 -0.19 0.00 0.02 -1.26 -5.02 135.00 127.02 3khp s PRO 158 Ca 0.72 1.07 -0.12 0.00 0.02 0.00 0.00 61.00 62.68 3khp s PRO 158 Cb -0.42 -1.76 -0.05 0.00 0.02 0.00 0.00 34.50 32.30 3khp s PRO 158 CO 0.51 -2.50 0.23 -1.83 -0.33 0.00 0.00 177.00 173.08 3khp s GLU 159 N -4.78 4.20 -0.19 5.54 1.03 -1.26 -5.01 118.70 118.24 3khp s GLU 159 Ca 0.65 -0.05 -0.08 0.00 0.03 0.00 0.00 54.97 55.51 3khp s GLU 159 Cb -0.20 -3.46 -0.04 0.00 -0.80 0.00 0.00 34.13 29.63 3khp s GLU 159 CO 0.58 0.20 0.09 -0.06 -1.33 0.00 0.00 175.26 174.74 3khp s PHE 160 N 0.63 3.32 0.29 4.83 0.08 -1.26 -4.97 117.98 120.90 3khp s PHE 160 Ca 0.13 0.18 -0.29 0.00 0.12 0.00 0.00 56.93 57.07 3khp s PHE 160 Cb -0.13 -2.11 -0.10 0.00 -0.57 0.00 0.00 43.02 40.12 3khp s PHE 160 CO 0.03 0.22 1.20 -1.25 -0.10 0.00 0.00 175.22 175.32 3khp s PRO 161 N 0.33 4.51 -1.12 0.24 0.04 -1.26 -4.93 135.00 132.80 3khp s PRO 161 Ca 0.05 1.99 -0.21 0.00 0.04 0.00 0.00 61.00 62.87 3khp s PRO 161 Cb -0.12 -3.14 0.03 0.00 0.04 0.00 0.00 34.50 31.31 3khp s PRO 161 CO -0.01 0.01 1.66 0.34 0.04 0.00 0.00 177.00 179.04 3khp s ASP 162 N -0.61 6.32 -0.00 6.66 2.15 -1.26 -4.80 116.67 125.13 3khp s ASP 162 Ca 0.47 -1.73 -0.30 0.00 0.43 0.00 0.00 52.55 51.42 3khp s ASP 162 Cb -0.35 -2.57 0.11 0.00 -0.30 0.00 0.00 42.92 39.80 3khp s ASP 162 CO 0.46 -1.69 1.13 0.00 -0.17 0.00 0.00 175.17 174.90 3khp s ARG 163 N 5.10 0.66 0.37 4.34 1.70 -1.26 -5.16 118.95 124.70 3khp s ARG 163 Ca 0.54 -0.33 -0.27 0.00 -0.47 0.00 0.00 55.73 55.20 3khp s ARG 163 Cb 0.01 0.24 -0.09 0.00 -0.57 0.00 0.00 34.95 34.54 3khp s ARG 163 CO -0.00 -0.30 1.22 -3.38 -1.08 0.00 0.00 175.30 171.76 3khp s HIS 164 N -2.75 3.07 0.70 5.89 -0.00 -1.26 -4.95 115.29 115.98 3khp s HIS 164 Ca 0.12 1.51 -0.16 0.00 -0.00 0.00 0.00 55.06 56.52 3khp s HIS 164 Cb 0.01 -3.51 -0.03 0.00 -0.00 0.00 0.00 32.58 29.06 3khp s HIS 164 CO -0.03 -1.52 0.70 -2.30 -0.00 0.00 0.00 174.74 171.59 3khp n PRO 165 N 0.38 0.43 0.07 -0.38 -0.02 -1.26 -4.90 135.00 129.32 3khp n PRO 165 Ca 0.03 0.19 -0.05 0.00 -2.02 0.00 0.00 63.50 61.64 3khp n PRO 165 Cb 0.45 -1.96 0.13 0.00 -0.02 0.00 0.00 33.50 32.09 3khp n PRO 165 CO 0.00 0.00 0.00 -0.44 1.98 0.00 0.00 175.50 177.04 3khp h ASP 166 N -0.22 0.31 -4.41 2.55 3.32 -1.28 -3.46 116.42 113.23 3khp h ASP 166 Ca -0.46 -0.17 -0.12 0.00 0.02 0.00 0.00 57.03 56.30 3khp h ASP 166 Cb 1.35 -0.09 -0.22 0.00 0.22 0.00 0.00 39.33 40.59 3khp h ASP 166 CO 0.45 0.81 -0.26 0.00 -1.72 0.00 0.00 179.24 178.51 3khp s ALA 167 N -3.86 -0.88 -0.17 3.45 0.00 -0.89 -5.01 121.76 114.39 3khp s ALA 167 Ca -0.05 0.72 0.01 0.00 0.00 0.00 0.00 51.96 52.65 3khp s ALA 167 Cb 0.12 -0.28 0.02 0.00 0.00 0.00 0.00 23.12 22.99 3khp s ALA 167 CO 0.80 -0.22 -0.18 0.50 0.00 0.00 0.00 175.76 176.66 3khp s ARG 168 N -0.54 2.74 -0.27 0.00 3.52 -1.26 -0.12 118.95 123.01 3khp s ARG 168 Ca -0.07 -0.77 -0.01 0.00 -0.13 0.00 0.00 55.73 54.76 3khp s ARG 168 Cb -0.04 -2.45 0.05 0.00 -1.56 0.00 0.00 34.95 30.95 3khp s ARG 168 CO 0.03 -0.24 -0.05 0.42 -0.81 0.00 0.00 175.30 174.65 3khp s ILE 169 N 1.34 2.75 -0.19 4.11 -1.09 0.17 -4.92 121.20 123.37 3khp s ILE 169 Ca 0.04 -1.34 -0.15 0.00 -2.23 0.00 0.00 60.65 56.98 3khp s ILE 169 Cb -0.13 -2.53 -0.04 0.00 -1.58 0.00 0.00 42.46 38.18 3khp s ILE 169 CO -0.12 0.01 0.34 -1.81 -1.23 0.00 0.00 174.94 172.13 3khp s ASP 170 N 1.24 6.40 -0.07 3.58 1.01 -1.26 -0.52 116.67 127.05 3khp s ASP 170 Ca -0.04 0.47 -0.00 0.00 0.71 0.00 0.00 52.55 53.68 3khp s ASP 170 Cb -0.19 -2.20 0.03 0.00 1.01 0.00 0.00 42.92 41.56 3khp s ASP 170 CO -0.03 -0.00 -0.03 -0.04 0.21 0.00 0.00 175.17 175.28 3khp s MET 171 N 1.00 0.89 0.78 8.23 -1.94 -0.50 -4.99 119.30 122.77 3khp s MET 171 Ca 0.17 -0.04 -0.11 0.00 -1.71 0.00 0.00 55.69 54.01 3khp s MET 171 Cb -0.14 -1.08 0.06 0.00 2.01 0.00 0.00 34.83 35.68 3khp s MET 171 CO 0.06 -0.23 1.08 -1.25 -0.01 0.00 0.00 175.02 174.68 3khp s PRO 172 N 1.61 2.23 0.15 2.03 0.04 -1.26 -1.13 135.00 138.67 3khp s PRO 172 Ca 0.00 0.95 0.08 0.00 0.04 0.00 0.00 61.00 62.07 3khp s PRO 172 Cb -0.13 -1.91 -0.04 0.00 0.04 0.00 0.00 34.50 32.46 3khp s PRO 172 CO -0.04 -1.60 -0.18 0.95 0.04 0.00 0.00 177.00 176.17 3khp s THR 173 N -2.99 1.75 0.26 1.26 -4.23 -1.06 -4.84 115.64 105.78 3khp s THR 173 Ca 0.61 -1.86 -0.02 0.00 -1.18 0.00 0.00 61.69 59.23 3khp s THR 173 Cb -0.16 -1.78 -0.04 0.00 1.34 0.00 0.00 72.50 71.85 3khp s THR 173 CO 0.56 -0.31 0.48 -0.13 -0.54 0.00 0.00 174.62 174.68 3khp s ARG 174 N -2.71 3.56 0.54 3.99 0.52 -1.26 -3.65 118.95 119.94 3khp s ARG 174 Ca 0.14 -0.20 0.25 0.00 -0.52 0.00 0.00 55.73 55.40 3khp s ARG 174 Cb -0.06 -2.74 1.52 0.00 0.52 0.00 0.00 34.95 34.19 3khp s ARG 174 CO 0.06 0.29 2.14 0.93 0.02 0.00 0.00 175.30 178.74 3khp h GLU 175 N 1.68 0.00 -0.59 3.54 5.08 -1.90 0.21 114.58 122.60 3khp h GLU 175 Ca -0.48 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 57.88 3khp h GLU 175 Cb 1.19 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.44 3khp h GLU 175 CO 0.66 0.07 0.00 -0.40 -1.00 0.00 0.00 179.01 178.34 3khp n ASP 176 N -3.90 3.34 -0.36 1.42 5.75 -1.26 -4.60 116.55 116.94 3khp n ASP 176 Ca -0.02 -2.26 0.03 0.00 -0.01 0.00 0.00 54.79 52.52 3khp n ASP 176 Cb 0.16 -0.46 0.17 0.00 -1.03 0.00 0.00 41.12 39.97 3khp n ASP 176 CO 0.00 0.00 0.00 -0.61 -0.11 0.00 0.00 177.20 176.48 3khp h GLN 177 N 2.86 1.10 0.00 0.11 5.75 -0.97 -1.19 115.11 122.78 3khp h GLN 177 Ca 0.00 -0.07 -0.11 0.00 -0.15 0.00 0.00 58.65 58.32 3khp h GLN 177 Cb 1.02 -0.25 -0.02 0.00 1.07 0.00 0.00 27.48 29.31 3khp h GLN 177 CO 0.14 0.73 -0.54 0.00 -2.65 0.00 0.00 178.83 176.51 3khp h ALA 178 N 1.45 1.04 -0.11 3.38 0.00 -1.81 -0.46 119.26 122.75 3khp h ALA 178 Ca 0.43 -0.49 -0.10 0.00 0.00 0.00 0.00 54.91 54.76 3khp h ALA 178 Cb 0.19 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 3khp h ALA 178 CO -0.18 0.67 -0.36 -0.07 0.00 0.00 0.00 179.25 179.31 3khp h LEU 179 N 0.00 0.23 0.00 0.00 3.38 -1.51 -1.90 115.31 115.51 3khp h LEU 179 Ca -0.01 -0.09 -0.00 0.00 0.09 0.00 0.00 57.88 57.87 3khp h LEU 179 Cb 1.00 -0.06 0.00 0.00 0.09 0.00 0.00 40.66 41.68 3khp h LEU 179 CO 0.07 0.58 -0.02 0.40 0.09 0.00 0.00 178.44 179.56 3khp h ILE 180 N 0.19 1.74 -0.48 1.22 2.04 -1.21 -3.36 117.51 117.65 3khp h ILE 180 Ca 0.02 -2.18 0.04 0.00 1.00 0.00 0.00 64.86 63.73 3khp h ILE 180 Cb 0.73 3.22 -0.03 0.00 -0.74 0.00 0.00 36.82 40.00 3khp h ILE 180 CO 0.06 0.57 0.32 0.22 0.00 0.00 0.00 178.15 179.31 3khp h TYR 181 N -0.91 0.50 0.00 1.37 3.20 -1.04 -0.43 116.97 119.66 3khp h TYR 181 Ca -0.00 0.01 0.00 0.00 3.14 0.00 0.00 58.73 61.88 3khp h TYR 181 Cb 0.94 -0.17 0.00 0.00 1.54 0.00 0.00 36.73 39.05 3khp h TYR 181 CO 0.25 0.29 0.00 0.07 -1.64 0.00 0.00 178.16 177.13 3khp h ARG 182 N 0.52 0.00 0.00 1.82 0.11 -1.49 0.98 114.38 116.32 3khp h ARG 182 Ca 0.20 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.28 3khp h ARG 182 Cb 0.14 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.22 3khp h ARG 182 CO -0.05 0.00 0.00 1.28 0.10 0.00 0.00 179.97 181.30 3khp n LEU 183 N -2.61 0.00 -1.12 0.08 4.77 -0.17 -1.61 117.00 116.34 3khp n LEU 183 Ca 0.01 0.00 0.09 0.00 -0.03 0.00 0.00 56.01 56.09 3khp n LEU 183 Cb 0.24 0.00 0.26 0.00 -2.33 0.00 0.00 43.42 41.60 3khp n LEU 183 CO 0.22 0.00 0.72 -1.20 -1.33 0.00 0.00 177.39 175.81 3khp n SER 184 N -0.70 3.24 0.00 -1.43 7.64 0.34 -4.95 113.62 117.76 3khp n SER 184 Ca 0.09 -2.03 0.00 0.00 1.01 0.00 0.00 58.87 57.94 3khp n SER 184 Cb 0.04 -0.41 0.00 0.00 -1.01 0.00 0.00 64.21 62.83 3khp n SER 184 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 3khp n GLY 185 N 1.41 2.88 3.42 0.23 0.00 -0.63 -4.99 105.19 107.52 3khp n GLY 185 Ca 0.20 -0.43 -0.44 0.00 0.00 0.00 0.00 46.02 45.35 3khp n GLY 185 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3khp s ASP 186 N -0.10 6.42 0.00 1.61 -1.08 -1.18 -4.88 116.67 117.47 3khp s ASP 186 Ca 0.00 -1.70 0.20 0.00 -0.52 0.00 0.00 52.55 50.53 3khp s ASP 186 Cb 0.00 -2.36 0.97 0.00 -1.46 0.00 0.00 42.92 40.07 3khp s ASP 186 CO 0.00 -1.12 1.66 0.54 0.52 0.00 0.00 175.17 176.76 3khp n ARG 187 N 6.54 1.33 -1.53 4.34 5.12 -1.26 -4.53 116.66 126.66 3khp n ARG 187 Ca 0.08 -0.49 -0.62 0.00 -1.93 0.00 0.00 57.85 54.89 3khp n ARG 187 Cb 0.46 -1.34 -0.10 0.00 -1.16 0.00 0.00 32.46 30.32 3khp n ARG 187 CO 0.00 0.00 0.00 -1.71 -1.93 0.00 0.00 177.63 173.99 3khp n ASN 188 N -0.30 1.30 0.21 0.55 2.85 -1.26 -4.81 115.26 113.79 3khp n ASN 188 Ca 0.15 0.91 0.15 0.00 -0.11 0.00 0.00 54.58 55.68 3khp n ASN 188 Cb 0.18 -0.96 0.74 0.00 1.24 0.00 0.00 39.78 40.98 3khp n ASN 188 CO 0.00 0.00 0.00 1.55 -2.11 0.00 0.00 177.26 176.70 3khp h PRO 189 N 7.50 0.00 -1.31 1.20 0.13 -1.95 -0.05 132.00 137.52 3khp h PRO 189 Ca -0.30 0.00 0.43 0.00 -0.87 0.00 0.00 66.00 65.26 3khp h PRO 189 Cb 1.38 0.00 -0.13 0.00 0.13 0.00 0.00 31.00 32.38 3khp h PRO 189 CO 1.02 0.00 0.84 1.25 -0.23 0.00 0.00 178.00 180.88 3khp h LEU 190 N 0.00 0.25 -0.78 1.56 5.85 -1.87 0.21 115.31 120.53 3khp h LEU 190 Ca 0.00 0.14 0.00 0.00 0.84 0.00 0.00 57.88 58.86 3khp h LEU 190 Cb 0.11 0.13 0.00 0.00 0.37 0.00 0.00 40.66 41.27 3khp h LEU 190 CO 0.00 -0.19 -0.51 1.41 -0.34 0.00 0.00 178.44 178.80 3khp n HIS 191 N -4.72 0.00 0.00 1.25 8.25 -0.03 -2.56 115.22 117.40 3khp n HIS 191 Ca 0.37 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.83 3khp n HIS 191 Cb 1.43 -0.02 0.00 0.00 1.12 0.00 0.00 29.99 32.51 3khp n HIS 191 CO 0.00 0.00 0.00 -1.13 0.64 0.00 0.00 176.34 175.85 3khp n SER 192 N -0.34 1.53 -4.28 0.41 3.41 -0.23 -4.58 113.62 109.55 3khp n SER 192 Ca 0.09 0.00 -0.38 0.00 -0.26 0.00 0.00 58.87 58.32 3khp n SER 192 Cb 0.43 0.20 -0.12 0.00 -0.26 0.00 0.00 64.21 64.46 3khp n SER 192 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 3khp s ASP 193 N -1.28 5.32 0.41 4.04 2.15 0.56 -4.98 116.67 122.89 3khp s ASP 193 Ca 0.00 -1.13 0.12 0.00 0.43 0.00 0.00 52.55 51.97 3khp s ASP 193 Cb 0.00 -1.87 0.94 0.00 -0.30 0.00 0.00 42.92 41.69 3khp s ASP 193 CO 0.00 -0.32 1.95 -0.65 -0.17 0.00 0.00 175.17 175.97 3khp h PRO 194 N 8.22 0.51 -0.01 4.34 0.11 -1.94 -1.93 132.00 141.30 3khp h PRO 194 Ca -0.23 -0.03 -0.00 0.00 0.11 0.00 0.00 66.00 65.85 3khp h PRO 194 Cb 1.08 -0.11 -0.00 0.00 0.11 0.00 0.00 31.00 32.08 3khp h PRO 194 CO 0.60 0.34 0.00 2.35 -0.21 0.00 0.00 178.00 181.08 3khp h TRP 195 N 0.52 0.02 -0.55 0.65 7.01 -1.93 -2.57 115.95 119.09 3khp h TRP 195 Ca 0.33 -0.00 -0.02 0.00 2.11 0.00 0.00 58.89 61.31 3khp h TRP 195 Cb 0.57 -0.00 -0.03 0.00 -2.10 0.00 0.00 29.16 27.60 3khp h TRP 195 CO -0.00 0.15 0.27 0.35 -2.79 0.00 0.00 178.44 176.43 3khp h PHE 196 N -0.12 0.78 -0.44 2.65 3.57 -1.72 0.12 116.94 121.78 3khp h PHE 196 Ca 0.00 -0.03 -0.08 0.00 3.53 0.00 0.00 57.97 61.39 3khp h PHE 196 Cb 0.14 -0.24 -0.02 0.00 2.79 0.00 0.00 35.95 38.62 3khp h PHE 196 CO -0.03 0.60 -0.04 0.00 -2.23 0.00 0.00 178.31 176.61 3khp h ALA 197 N 1.11 1.11 0.02 2.41 0.00 -1.33 -1.93 119.26 120.64 3khp h ALA 197 Ca 0.19 -0.27 -0.35 0.00 0.00 0.00 0.00 54.91 54.47 3khp h ALA 197 Cb 0.10 -0.18 -0.06 0.00 0.00 0.00 0.00 17.79 17.65 3khp h ALA 197 CO -0.03 0.56 -2.19 0.25 0.00 0.00 0.00 179.25 177.85 3khp n THR 198 N -4.21 1.52 0.22 0.00 -2.24 -0.98 -1.26 114.28 107.33 3khp n THR 198 Ca 0.02 -0.76 0.11 0.00 -2.27 0.00 0.00 64.05 61.15 3khp n THR 198 Cb 0.31 -0.96 -0.10 0.00 -2.10 0.00 0.00 70.33 67.48 3khp n THR 198 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3khp n GLN 199 N -3.02 0.52 0.00 -0.78 1.13 0.42 -4.23 117.38 111.42 3khp n GLN 199 Ca -0.31 -0.09 0.00 0.00 -1.94 0.00 0.00 57.00 54.66 3khp n GLN 199 Cb 1.08 -1.59 0.00 0.00 0.11 0.00 0.00 30.24 29.85 3khp n GLN 199 CO 0.00 0.00 0.00 1.28 -1.44 0.00 0.00 177.06 176.90 3khp n LEU 200 N -2.20 0.28 -0.19 1.08 4.77 -0.87 -4.86 117.00 115.01 3khp n LEU 200 Ca -0.01 0.00 0.07 0.00 -0.03 0.00 0.00 56.01 56.04 3khp n LEU 200 Cb 0.52 0.00 -0.04 0.00 -2.33 0.00 0.00 43.42 41.57 3khp n LEU 200 CO 0.44 0.05 0.12 0.00 -1.33 0.00 0.00 177.39 176.66 3khp n ALA 201 N -2.01 3.54 -0.73 -1.18 0.00 -0.78 -5.01 120.51 114.33 3khp n ALA 201 Ca 0.00 -0.48 0.00 0.00 0.00 0.00 0.00 53.44 52.96 3khp n ALA 201 Cb 0.49 -0.55 0.00 0.00 0.00 0.00 0.00 19.45 19.38 3khp n ALA 201 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3khp n GLY 202 N 1.24 0.55 3.82 0.00 0.00 -0.77 -4.95 105.19 105.09 3khp n GLY 202 Ca 0.05 -0.73 -0.22 0.00 0.00 0.00 0.00 46.02 45.12 3khp n GLY 202 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3khp s PHE 203 N -2.00 3.04 -0.21 1.61 0.08 -0.39 -5.00 117.98 115.12 3khp s PHE 203 Ca 0.00 -0.16 0.28 0.00 0.12 0.00 0.00 56.93 57.17 3khp s PHE 203 Cb 0.00 -1.49 0.88 0.00 -0.57 0.00 0.00 43.02 41.83 3khp s PHE 203 CO 0.00 0.44 1.80 -1.00 -0.10 0.00 0.00 175.22 176.36 3khp h PRO 204 N 1.44 0.00 -2.55 0.24 0.13 -1.94 -3.32 132.00 126.01 3khp h PRO 204 Ca -0.47 0.00 0.14 0.00 -0.87 0.00 0.00 66.00 64.79 3khp h PRO 204 Cb 1.24 0.00 -0.06 0.00 0.13 0.00 0.00 31.00 32.32 3khp h PRO 204 CO 0.60 0.00 0.44 -1.59 -0.23 0.00 0.00 178.00 177.22 3khp s LYS 205 N -3.42 1.43 0.62 0.86 -2.85 -1.26 -4.90 119.74 110.21 3khp s LYS 205 Ca 0.04 -0.83 -0.19 0.00 -1.00 0.00 0.00 55.97 53.99 3khp s LYS 205 Cb 0.07 0.45 -0.02 0.00 -2.06 0.00 0.00 37.83 36.28 3khp s LYS 205 CO 0.59 -0.66 1.27 -2.14 0.10 0.00 0.00 175.35 174.52 3khp s PRO 206 N -3.05 2.76 0.13 1.78 0.02 -1.26 -4.85 135.00 130.53 3khp s PRO 206 Ca 0.14 2.00 0.05 0.00 0.02 0.00 0.00 61.00 63.21 3khp s PRO 206 Cb -0.03 -1.92 -0.04 0.00 0.02 0.00 0.00 34.50 32.54 3khp s PRO 206 CO 0.05 -1.42 0.09 0.96 -0.33 0.00 0.00 177.00 176.35 3khp s ILE 207 N -1.45 4.38 0.28 2.83 -4.36 -1.06 -4.52 121.20 117.30 3khp s ILE 207 Ca 0.80 -1.00 -0.29 0.00 -0.26 0.00 0.00 60.65 59.90 3khp s ILE 207 Cb -0.35 -3.18 -0.10 0.00 1.25 0.00 0.00 42.46 40.08 3khp s ILE 207 CO 0.38 -0.01 1.21 -0.22 0.24 0.00 0.00 174.94 176.54 3khp s LEU 208 N -2.77 4.48 0.14 0.37 2.96 -0.07 -4.18 118.68 119.61 3khp s LEU 208 Ca 0.30 2.43 -0.34 0.00 -0.22 0.00 0.00 54.13 56.29 3khp s LEU 208 Cb -0.11 -3.63 -0.16 0.00 0.50 0.00 0.00 46.19 42.79 3khp s LEU 208 CO 0.22 -0.35 1.29 1.41 -1.32 0.00 0.00 176.35 177.60 3khp n HIS 209 N 1.38 1.53 -0.25 5.38 8.25 -1.26 -4.61 115.22 125.64 3khp n HIS 209 Ca 0.01 0.61 0.00 0.00 -0.26 0.00 0.00 57.72 58.08 3khp n HIS 209 Cb 0.43 -2.34 0.12 0.00 1.12 0.00 0.00 29.99 29.33 3khp n HIS 209 CO 0.00 0.00 0.00 0.78 0.64 0.00 0.00 176.34 177.76 3khp h GLY 210 N 4.17 1.06 1.74 -1.41 0.00 -1.96 0.23 103.07 106.89 3khp h GLY 210 Ca -0.45 -0.25 0.02 0.00 0.00 0.00 0.00 47.33 46.64 3khp h GLY 210 CO 0.75 0.12 0.11 1.41 0.00 0.00 0.00 176.54 178.94 3khp h LEU 211 N 0.67 0.00 0.09 3.11 3.38 -1.99 -1.00 115.31 119.58 3khp h LEU 211 Ca 0.33 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 58.30 3khp h LEU 211 Cb 0.28 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.03 3khp h LEU 211 CO -0.22 0.00 -0.04 0.00 0.09 0.00 0.00 178.44 178.26 3khp h THR 213 N -0.80 0.68 -0.52 0.00 2.02 -1.07 0.45 112.91 113.68 3khp h THR 213 Ca -0.01 -0.20 0.04 0.00 0.77 0.00 0.00 66.41 67.01 3khp h THR 213 Cb 0.58 0.03 -0.04 0.00 -1.74 0.00 0.00 68.15 66.98 3khp h THR 213 CO 0.02 0.11 0.27 0.22 0.37 0.00 0.00 175.52 176.51 3khp h TYR 214 N 0.60 0.49 -0.63 3.16 3.20 -1.20 0.06 116.97 122.65 3khp h TYR 214 Ca 0.49 0.02 -0.05 0.00 3.14 0.00 0.00 58.73 62.34 3khp h TYR 214 Cb 0.75 -0.14 -0.03 0.00 1.54 0.00 0.00 36.73 38.85 3khp h TYR 214 CO -0.09 0.24 0.21 0.78 -1.64 0.00 0.00 178.16 177.66 3khp h GLY 215 N 0.52 1.01 1.05 1.82 0.00 -0.02 0.69 103.07 108.14 3khp h GLY 215 Ca 0.23 -0.56 -0.10 0.00 0.00 0.00 0.00 47.33 46.90 3khp h GLY 215 CO -0.15 0.53 -0.09 -2.08 0.00 0.00 0.00 176.54 174.74 3khp h VAL 216 N 0.91 1.27 -0.58 4.60 2.07 -0.52 -0.74 116.25 123.26 3khp h VAL 216 Ca 0.21 -1.22 -0.10 0.00 0.82 0.00 0.00 66.70 66.40 3khp h VAL 216 Cb 0.25 1.04 -0.02 0.00 -1.52 0.00 0.00 31.29 31.04 3khp h VAL 216 CO -0.01 0.42 -0.05 0.00 0.02 0.00 0.00 177.57 177.96 3khp h ALA 217 N 0.90 0.81 -0.88 1.67 0.00 -0.28 -1.41 119.26 120.07 3khp h ALA 217 Ca 0.13 -0.33 0.20 0.00 0.00 0.00 0.00 54.91 54.91 3khp h ALA 217 Cb 0.64 -0.21 -0.12 0.00 0.00 0.00 0.00 17.79 18.10 3khp h ALA 217 CO 0.04 0.67 0.41 0.78 0.00 0.00 0.00 179.25 181.16 3khp h GLY 218 N 0.97 1.50 1.21 0.00 0.00 0.84 -0.60 103.07 106.98 3khp h GLY 218 Ca 0.16 -0.20 -0.14 0.00 0.00 0.00 0.00 47.33 47.15 3khp h GLY 218 CO 0.04 -0.20 -0.33 3.21 0.00 0.00 0.00 176.54 179.26 3khp h ARG 219 N 0.47 0.88 -0.60 4.80 3.08 -0.32 -1.50 114.38 121.19 3khp h ARG 219 Ca 0.53 -0.42 -0.01 0.00 0.07 0.00 0.00 59.98 60.15 3khp h ARG 219 Cb 0.95 -0.00 -0.03 0.00 0.08 0.00 0.00 29.97 30.96 3khp h ARG 219 CO -0.48 1.07 0.35 0.00 -1.07 0.00 0.00 179.97 179.84 3khp h ALA 220 N 0.89 0.76 -0.28 0.04 0.00 -0.23 -2.47 119.26 117.97 3khp h ALA 220 Ca 0.07 -0.08 -0.01 0.00 0.00 0.00 0.00 54.91 54.89 3khp h ALA 220 Cb 0.89 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.43 3khp h ALA 220 CO 0.08 0.25 0.12 -0.07 0.00 0.00 0.00 179.25 179.63 3khp h LEU 221 N 0.81 0.38 -1.13 0.00 3.38 -0.85 -2.31 115.31 115.60 3khp h LEU 221 Ca 0.21 -0.16 0.07 0.00 0.09 0.00 0.00 57.88 58.09 3khp h LEU 221 Cb 0.00 -0.10 -0.06 0.00 0.09 0.00 0.00 40.66 40.59 3khp h LEU 221 CO -0.04 0.43 0.60 0.58 0.09 0.00 0.00 178.44 180.10 3khp h VAL 222 N 0.31 1.07 -0.07 1.22 2.07 -1.17 0.29 116.25 119.97 3khp h VAL 222 Ca 0.09 -0.36 -0.06 0.00 0.82 0.00 0.00 66.70 67.19 3khp h VAL 222 Cb 0.17 -0.07 0.00 0.00 -1.52 0.00 0.00 31.29 29.86 3khp h VAL 222 CO -0.01 0.19 -0.20 0.00 0.02 0.00 0.00 177.57 177.57 3khp h ALA 223 N 1.50 0.12 0.18 1.67 0.00 -1.30 0.10 119.26 121.54 3khp h ALA 223 Ca 0.40 -0.38 -0.33 0.00 0.00 0.00 0.00 54.91 54.59 3khp h ALA 223 Cb 0.20 -0.01 0.01 0.00 0.00 0.00 0.00 17.79 17.99 3khp h ALA 223 CO -0.15 0.08 -1.56 1.49 0.00 0.00 0.00 179.25 179.10 3khp h GLU 224 N -0.24 0.38 0.00 0.00 4.57 -1.14 -3.31 114.58 114.85 3khp h GLU 224 Ca -0.01 -0.66 -0.03 0.00 -1.18 0.00 0.00 59.36 57.49 3khp h GLU 224 Cb 0.82 0.24 -0.01 0.00 -0.16 0.00 0.00 28.75 29.65 3khp h GLU 224 CO 0.04 1.29 -1.52 1.28 -1.18 0.00 0.00 179.01 178.92 3khp n LEU 225 N -3.58 0.00 -0.15 1.64 4.77 1.00 -4.57 117.00 116.10 3khp n LEU 225 Ca -0.18 0.00 0.11 0.00 -0.03 0.00 0.00 56.01 55.91 3khp n LEU 225 Cb 1.07 0.04 0.12 0.00 -2.33 0.00 0.00 43.42 42.32 3khp n LEU 225 CO 0.54 0.04 0.32 0.61 -1.33 0.00 0.00 177.39 177.57 3khp n GLY 226 N 1.98 -0.78 2.26 -0.72 0.00 -0.77 -4.84 105.19 102.31 3khp n GLY 226 Ca -0.04 -0.50 -0.10 0.00 0.00 0.00 0.00 46.02 45.38 3khp n GLY 226 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3khp n GLY 227 N 1.45 0.74 3.02 -0.02 0.00 -1.05 -2.20 105.19 107.14 3khp n GLY 227 Ca 0.07 -0.54 0.00 0.00 0.00 0.00 0.00 46.02 45.56 3khp n GLY 227 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3khp n GLY 228 N -1.50 1.45 3.43 -0.02 0.00 -0.05 -4.99 105.19 103.51 3khp n GLY 228 Ca -0.11 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.48 3khp n GLY 228 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3khp s VAL 229 N -3.71 5.22 0.37 1.61 1.01 -0.93 -4.93 120.40 119.03 3khp s VAL 229 Ca 0.00 -0.83 0.09 0.00 0.00 0.00 0.00 61.98 61.24 3khp s VAL 229 Cb 0.00 -4.05 0.13 0.00 0.00 0.00 0.00 36.38 32.46 3khp s VAL 229 CO 0.00 -0.47 1.87 0.00 0.00 0.00 0.00 175.10 176.49 3khp h ALA 230 N 8.71 1.42 -0.20 5.51 0.00 -1.86 -0.83 119.26 132.01 3khp h ALA 230 Ca -0.28 -0.26 0.06 0.00 0.00 0.00 0.00 54.91 54.43 3khp h ALA 230 Cb 1.11 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.81 3khp h ALA 230 CO 0.82 0.41 0.21 0.00 0.00 0.00 0.00 179.25 180.69 3khp h ALA 231 N 1.59 1.87 0.00 0.00 0.00 -1.92 -2.60 119.26 118.21 3khp h ALA 231 Ca 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.94 3khp h ALA 231 Cb 0.49 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.29 3khp h ALA 231 CO 0.03 -0.32 0.00 0.09 0.00 0.00 0.00 179.25 179.06 3khp n ASN 232 N -3.88 0.00 -4.45 0.00 3.02 -0.32 -4.42 115.26 105.21 3khp n ASN 232 Ca 0.02 0.49 -0.40 0.00 -0.03 0.00 0.00 54.58 54.66 3khp n ASN 232 Cb 0.34 -0.50 -0.11 0.00 -0.61 0.00 0.00 39.78 38.90 3khp n ASN 232 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 3khp s ILE 233 N -3.00 4.90 -0.04 2.41 -1.09 -0.98 0.40 121.20 123.80 3khp s ILE 233 Ca 0.08 -0.51 0.00 0.00 -2.23 0.00 0.00 60.65 58.00 3khp s ILE 233 Cb 0.11 -3.60 -0.26 0.00 -1.58 0.00 0.00 42.46 37.14 3khp s ILE 233 CO 0.31 -0.09 0.67 0.74 -1.23 0.00 0.00 174.94 175.34 3khp h THR 234 N 5.66 0.92 -2.52 2.92 2.02 -0.38 -3.46 112.91 118.07 3khp h THR 234 Ca -0.29 -2.65 -0.09 0.00 0.77 0.00 0.00 66.41 64.14 3khp h THR 234 Cb 1.13 2.59 -0.22 0.00 -1.74 0.00 0.00 68.15 69.91 3khp h THR 234 CO 0.65 0.75 -0.11 -0.94 0.37 0.00 0.00 175.52 176.25 3khp s SER 235 N -6.74 -0.50 -0.02 4.18 1.04 -0.87 0.23 113.70 111.02 3khp s SER 235 Ca -0.11 0.87 -0.01 0.00 0.48 0.00 0.00 55.95 57.18 3khp s SER 235 Cb 0.07 0.90 0.02 0.00 0.10 0.00 0.00 66.02 67.10 3khp s SER 235 CO 0.82 -0.25 0.05 -0.63 0.98 0.00 0.00 173.24 174.21 3khp s ILE 236 N -0.08 -0.02 -0.03 -1.02 1.01 -0.96 -1.36 121.20 118.74 3khp s ILE 236 Ca -0.03 0.08 -0.02 0.00 0.00 0.00 0.00 60.65 60.68 3khp s ILE 236 Cb -0.03 -0.09 0.01 0.00 0.01 0.00 0.00 42.46 42.36 3khp s ILE 236 CO 0.02 0.03 0.07 0.00 0.00 0.00 0.00 174.94 175.07 3khp s ALA 237 N 0.46 -0.15 0.21 9.38 0.00 -0.58 -0.70 121.76 130.39 3khp s ALA 237 Ca -0.04 0.28 -0.16 0.00 0.00 0.00 0.00 51.96 52.05 3khp s ALA 237 Cb -0.05 -0.18 0.02 0.00 0.00 0.00 0.00 23.12 22.90 3khp s ALA 237 CO -0.02 -0.06 0.51 0.00 0.00 0.00 0.00 175.76 176.19 3khp s ALA 238 N 0.36 -0.73 -0.08 0.00 0.00 -0.38 -1.57 121.76 119.36 3khp s ALA 238 Ca -0.03 -0.43 0.01 0.00 0.00 0.00 0.00 51.96 51.52 3khp s ALA 238 Cb -0.04 0.90 -0.03 0.00 0.00 0.00 0.00 23.12 23.95 3khp s ALA 238 CO -0.01 -0.82 -0.11 0.50 0.00 0.00 0.00 175.76 175.32 3khp s ARG 239 N -3.92 2.81 -0.35 0.00 3.52 0.37 -1.37 118.95 120.00 3khp s ARG 239 Ca 0.13 -0.63 -0.20 0.00 -0.13 0.00 0.00 55.73 54.90 3khp s ARG 239 Cb -0.01 -2.53 0.00 0.00 -1.56 0.00 0.00 34.95 30.85 3khp s ARG 239 CO 0.01 0.55 0.61 -0.06 -0.81 0.00 0.00 175.30 175.60 3khp s PHE 240 N -0.52 3.16 -0.11 5.12 0.08 -0.07 -0.52 117.98 125.12 3khp s PHE 240 Ca 0.07 0.32 0.07 0.00 0.12 0.00 0.00 56.93 57.51 3khp s PHE 240 Cb -0.12 -3.09 -0.12 0.00 -0.57 0.00 0.00 43.02 39.13 3khp s PHE 240 CO 0.02 -0.61 -0.01 0.25 -0.10 0.00 0.00 175.22 174.78 3khp n THR 241 N 5.55 0.72 -4.00 0.64 -2.24 -0.55 0.49 114.28 114.89 3khp n THR 241 Ca -0.02 -0.40 -0.09 0.00 -2.27 0.00 0.00 64.05 61.27 3khp n THR 241 Cb 0.49 -0.79 -0.08 0.00 -2.10 0.00 0.00 70.33 67.84 3khp n THR 241 CO 0.00 0.00 0.00 -0.54 -0.57 0.00 0.00 175.07 173.96 3khp s LYS 242 N -2.25 0.96 0.54 -0.78 1.02 -1.23 -4.84 119.74 113.16 3khp s LYS 242 Ca -0.09 -1.19 -0.08 0.00 0.02 0.00 0.00 55.97 54.63 3khp s LYS 242 Cb 0.03 0.32 -0.04 0.00 -0.52 0.00 0.00 37.83 37.62 3khp s LYS 242 CO 0.39 -0.31 0.90 -1.25 -0.92 0.00 0.00 175.35 174.16 3khp s PRO 243 N -3.95 3.60 0.09 -1.68 0.04 -1.26 -4.65 135.00 127.19 3khp s PRO 243 Ca 0.15 0.48 0.10 0.00 0.04 0.00 0.00 61.00 61.76 3khp s PRO 243 Cb 0.05 -2.24 -0.04 0.00 0.04 0.00 0.00 34.50 32.32 3khp s PRO 243 CO -0.04 -0.35 -0.23 0.08 0.04 0.00 0.00 177.00 176.50 3khp s VAL 244 N -2.90 2.45 -0.00 -0.36 1.01 -1.26 -4.98 120.40 114.36 3khp s VAL 244 Ca 0.51 -1.53 0.05 0.00 0.00 0.00 0.00 61.98 61.01 3khp s VAL 244 Cb -0.11 -2.06 -0.03 0.00 0.00 0.00 0.00 36.38 34.18 3khp s VAL 244 CO 0.47 0.19 -0.15 -0.36 0.00 0.00 0.00 175.10 175.26 3khp s PHE 245 N -1.00 2.67 0.22 5.22 0.08 -1.26 -0.90 117.98 123.01 3khp s PHE 245 Ca 0.14 -0.18 -0.31 0.00 0.12 0.00 0.00 56.93 56.70 3khp s PHE 245 Cb -0.10 -1.55 -0.11 0.00 -0.57 0.00 0.00 43.02 40.68 3khp s PHE 245 CO 0.06 0.24 1.66 -2.14 -0.10 0.00 0.00 175.22 174.94 3khp s PRO 246 N -1.16 4.14 0.00 0.24 0.01 -1.26 -1.84 135.00 135.13 3khp s PRO 246 Ca 0.14 2.55 0.00 0.00 0.01 0.00 0.00 61.00 63.70 3khp s PRO 246 Cb -0.11 -3.08 0.00 0.00 0.01 0.00 0.00 34.50 31.33 3khp s PRO 246 CO 0.04 -0.69 0.00 0.41 0.01 0.00 0.00 177.00 176.77 3khp n GLY 247 N 3.44 2.03 3.80 0.52 0.00 -1.12 -4.47 105.19 109.40 3khp n GLY 247 Ca 0.13 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.80 3khp n GLY 247 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3khp s GLU 248 N -0.39 4.41 -0.03 1.61 2.02 -0.77 -4.42 118.70 121.13 3khp s GLU 248 Ca 0.00 1.18 -0.27 0.00 0.02 0.00 0.00 54.97 55.90 3khp s GLU 248 Cb 0.00 -2.60 -0.03 0.00 0.10 0.00 0.00 34.13 31.60 3khp s GLU 248 CO 0.00 0.19 0.84 0.99 0.02 0.00 0.00 175.26 177.30 3khp s THR 249 N -1.80 4.96 -0.23 3.63 2.01 -1.26 -2.56 115.64 120.40 3khp s THR 249 Ca 0.53 1.75 -0.07 0.00 0.31 0.00 0.00 61.69 64.21 3khp s THR 249 Cb -0.15 -4.18 -0.03 0.00 0.01 0.00 0.00 72.50 68.15 3khp s THR 249 CO 0.20 0.21 0.05 -0.76 -0.69 0.00 0.00 174.62 173.63 3khp s LEU 250 N 0.90 3.47 -0.30 4.42 1.43 -0.29 -4.41 118.68 123.89 3khp s LEU 250 Ca 0.45 -0.15 -0.05 0.00 -1.03 0.00 0.00 54.13 53.34 3khp s LEU 250 Cb -0.19 -1.91 0.03 0.00 0.03 0.00 0.00 46.19 44.15 3khp s LEU 250 CO 0.23 0.02 0.05 -0.55 0.23 0.00 0.00 176.35 176.33 3khp s SER 251 N 1.26 5.01 -0.26 2.29 0.15 0.14 -1.40 113.70 120.88 3khp s SER 251 Ca 0.04 -1.00 -0.12 0.00 0.70 0.00 0.00 55.95 55.58 3khp s SER 251 Cb -0.15 -1.81 -0.05 0.00 -1.71 0.00 0.00 66.02 62.31 3khp s SER 251 CO 0.03 -0.24 0.23 -0.89 1.20 0.00 0.00 173.24 173.56 3khp s THR 252 N 1.39 5.29 -0.18 6.45 2.01 0.32 -0.54 115.64 130.37 3khp s THR 252 Ca -0.01 0.28 -0.05 0.00 0.31 0.00 0.00 61.69 62.21 3khp s THR 252 Cb -0.18 -3.56 -0.03 0.00 0.01 0.00 0.00 72.50 68.73 3khp s THR 252 CO 0.01 0.26 0.01 0.68 -0.69 0.00 0.00 174.62 174.89 3khp s VAL 253 N 1.59 4.20 -0.04 3.82 -7.23 0.35 0.45 120.40 123.55 3khp s VAL 253 Ca 0.09 -0.24 0.03 0.00 -1.81 0.00 0.00 61.98 60.06 3khp s VAL 253 Cb -0.15 -2.88 0.00 0.00 0.56 0.00 0.00 36.38 33.91 3khp s VAL 253 CO 0.09 0.45 -0.12 -0.63 -0.31 0.00 0.00 175.10 174.58 3khp s ILE 254 N 0.62 1.06 -0.12 -0.62 1.01 0.83 -1.98 121.20 122.00 3khp s ILE 254 Ca 0.00 -0.50 0.02 0.00 0.00 0.00 0.00 60.65 60.17 3khp s ILE 254 Cb -0.14 -0.93 0.01 0.00 0.01 0.00 0.00 42.46 41.41 3khp s ILE 254 CO 0.02 0.32 -0.20 0.26 0.00 0.00 0.00 174.94 175.34 3khp s TRP 255 N 0.20 2.40 -0.25 3.97 0.51 -0.25 -0.70 118.94 124.82 3khp s TRP 255 Ca -0.05 -1.15 -0.28 0.00 -2.12 0.00 0.00 56.10 52.49 3khp s TRP 255 Cb -0.11 -1.66 0.01 0.00 -0.81 0.00 0.00 33.47 30.91 3khp s TRP 255 CO 0.01 -0.54 1.02 1.03 -0.51 0.00 0.00 176.95 177.97 3khp s ARG 256 N 0.80 4.20 0.00 4.98 0.52 -1.26 -1.39 118.95 126.80 3khp s ARG 256 Ca -0.09 1.24 0.00 0.00 -0.52 0.00 0.00 55.73 56.36 3khp s ARG 256 Cb -0.16 -3.66 0.00 0.00 0.52 0.00 0.00 34.95 31.65 3khp s ARG 256 CO -0.00 -0.68 0.00 0.25 0.02 0.00 0.00 175.30 174.89 3khp n THR 257 N 5.44 0.00 -4.00 0.02 -2.24 -1.14 -5.00 114.28 107.36 3khp n THR 257 Ca 0.11 0.00 -0.30 0.00 -2.27 0.00 0.00 64.05 61.60 3khp n THR 257 Cb 0.46 -0.39 -0.05 0.00 -2.10 0.00 0.00 70.33 68.25 3khp n THR 257 CO 0.00 0.00 0.00 -0.70 -0.57 0.00 0.00 175.07 173.80 3khp s GLU 258 N 0.02 3.11 0.26 -0.78 2.12 -1.25 -4.99 118.70 117.20 3khp s GLU 258 Ca 0.00 -0.63 -0.29 0.00 0.36 0.00 0.00 54.97 54.41 3khp s GLU 258 Cb 0.00 -2.84 -0.14 0.00 0.26 0.00 0.00 34.13 31.41 3khp s GLU 258 CO 0.00 0.56 1.12 -2.30 -0.54 0.00 0.00 175.26 174.10 3khp n PRO 259 N 0.20 1.47 -1.24 4.30 -0.02 -1.26 -1.24 135.00 137.21 3khp n PRO 259 Ca -0.07 0.52 -0.08 0.00 -2.02 0.00 0.00 63.50 61.84 3khp n PRO 259 Cb 0.52 -1.97 -0.04 0.00 -0.02 0.00 0.00 33.50 32.00 3khp n PRO 259 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3khp n GLY 260 N 1.46 0.99 3.15 -1.23 0.00 -1.26 -4.98 105.19 103.32 3khp n GLY 260 Ca 0.10 -0.40 -0.11 0.00 0.00 0.00 0.00 46.02 45.62 3khp n GLY 260 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3khp s ARG 261 N -2.47 0.62 0.27 1.61 0.52 -0.37 -1.48 118.95 117.65 3khp s ARG 261 Ca 0.00 -0.56 -0.21 0.00 -0.52 0.00 0.00 55.73 54.44 3khp s ARG 261 Cb 0.00 0.26 0.02 0.00 0.52 0.00 0.00 34.95 35.75 3khp s ARG 261 CO 0.00 -0.17 0.72 0.00 0.02 0.00 0.00 175.30 175.88 3khp s ALA 262 N -2.18 -1.24 0.09 2.13 0.00 -0.42 -2.87 121.76 117.27 3khp s ALA 262 Ca -0.08 -0.28 0.04 0.00 0.00 0.00 0.00 51.96 51.63 3khp s ALA 262 Cb -0.03 0.85 -0.03 0.00 0.00 0.00 0.00 23.12 23.90 3khp s ALA 262 CO -0.02 -1.03 -0.11 0.14 0.00 0.00 0.00 175.76 174.73 3khp s VAL 263 N -3.90 0.98 0.20 0.00 -7.23 -0.49 -1.03 120.40 108.94 3khp s VAL 263 Ca 0.11 -1.52 -0.17 0.00 -1.81 0.00 0.00 61.98 58.60 3khp s VAL 263 Cb -0.06 -1.24 0.02 0.00 0.56 0.00 0.00 36.38 35.67 3khp s VAL 263 CO 0.07 -0.45 0.51 0.72 -0.31 0.00 0.00 175.10 175.64 3khp s PHE 264 N -2.03 -0.03 0.17 2.82 -0.12 0.06 -1.09 117.98 117.76 3khp s PHE 264 Ca 0.03 -0.33 0.03 0.00 -0.05 0.00 0.00 56.93 56.61 3khp s PHE 264 Cb -0.05 0.36 -0.05 0.00 -0.63 0.00 0.00 43.02 42.65 3khp s PHE 264 CO 0.01 -0.93 -0.03 1.03 -0.05 0.00 0.00 175.22 175.25 3khp s ARG 265 N -3.90 1.10 -0.07 1.99 0.52 -0.84 -1.18 118.95 116.58 3khp s ARG 265 Ca 0.11 -1.52 0.03 0.00 -0.52 0.00 0.00 55.73 53.84 3khp s ARG 265 Cb -0.01 -0.39 0.01 0.00 0.52 0.00 0.00 34.95 35.08 3khp s ARG 265 CO -0.01 -0.07 -0.15 0.99 0.02 0.00 0.00 175.30 176.08 3khp s THR 266 N -3.55 1.34 0.06 0.02 2.01 -0.44 -0.50 115.64 114.58 3khp s THR 266 Ca 0.22 -0.61 0.05 0.00 0.31 0.00 0.00 61.69 61.66 3khp s THR 266 Cb 0.05 -1.19 -0.03 0.00 0.01 0.00 0.00 72.50 71.35 3khp s THR 266 CO 0.03 0.40 -0.14 -1.61 -0.69 0.00 0.00 174.62 172.60 3khp s GLU 267 N 0.48 0.86 -0.27 4.92 2.02 0.30 -0.17 118.70 126.83 3khp s GLU 267 Ca -0.13 -0.90 -0.10 0.00 0.02 0.00 0.00 54.97 53.86 3khp s GLU 267 Cb -0.15 -0.88 -0.05 0.00 0.10 0.00 0.00 34.13 33.16 3khp s GLU 267 CO 0.04 0.20 0.16 0.08 0.02 0.00 0.00 175.26 175.77 3khp s VAL 268 N -1.14 5.09 0.01 2.63 1.01 0.10 0.29 120.40 128.39 3khp s VAL 268 Ca -0.01 0.10 -0.35 0.00 0.00 0.00 0.00 61.98 61.72 3khp s VAL 268 Cb -0.09 -3.42 -0.14 0.00 0.00 0.00 0.00 36.38 32.73 3khp s VAL 268 CO 0.02 0.27 1.65 0.00 0.00 0.00 0.00 175.10 177.04 3khp n ALA 269 N 5.02 0.56 -1.20 5.51 0.00 -1.26 -1.25 120.51 127.88 3khp n ALA 269 Ca -0.14 0.40 -0.30 0.00 0.00 0.00 0.00 53.44 53.39 3khp n ALA 269 Cb 0.52 -2.33 0.12 0.00 0.00 0.00 0.00 19.45 17.76 3khp n ALA 269 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.50 177.70 3khp s GLY 270 N 2.17 1.64 -0.31 0.00 0.00 -1.26 -4.86 107.32 104.71 3khp s GLY 270 Ca 0.87 0.07 0.08 0.00 0.00 0.00 0.00 44.72 45.74 3khp s GLY 270 CO 0.48 0.51 1.45 -1.14 0.00 0.00 0.00 173.10 174.39 3khp n SER 271 N -3.77 3.01 0.00 1.64 3.41 -1.26 -4.91 113.62 111.74 3khp n SER 271 Ca 0.08 -3.80 0.00 0.00 -0.26 0.00 0.00 58.87 54.88 3khp n SER 271 Cb 0.54 -0.61 0.00 0.00 -0.26 0.00 0.00 64.21 63.88 3khp n SER 271 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3khp n ALA 274 N -1.06 0.00 -1.78 7.33 0.00 -1.26 -5.21 120.51 118.53 3khp n ALA 274 Ca 0.35 0.00 -0.37 0.00 0.00 0.00 0.00 53.44 53.42 3khp n ALA 274 Cb 0.98 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 20.39 3khp n ALA 274 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.50 175.67 3khp s GLU 275 N -1.52 4.23 0.35 0.00 4.04 -1.26 -4.99 118.70 119.54 3khp s GLU 275 Ca 0.00 1.55 -0.28 0.00 0.04 0.00 0.00 54.97 56.27 3khp s GLU 275 Cb 0.00 -2.63 -0.10 0.00 0.02 0.00 0.00 34.13 31.42 3khp s GLU 275 CO 0.00 -0.09 1.36 0.00 -1.84 0.00 0.00 175.26 174.69 3khp s ALA 276 N -1.59 3.50 -0.11 -0.84 0.00 -1.26 -4.08 121.76 117.38 3khp s ALA 276 Ca 0.56 1.35 -0.19 0.00 0.00 0.00 0.00 51.96 53.69 3khp s ALA 276 Cb -0.23 -3.52 -0.04 0.00 0.00 0.00 0.00 23.12 19.33 3khp s ALA 276 CO 0.29 -0.78 0.49 0.50 0.00 0.00 0.00 175.76 176.27 3khp s ARG 277 N -1.92 4.34 -0.26 0.00 3.52 -0.38 -4.87 118.95 119.39 3khp s ARG 277 Ca 0.51 0.48 -0.13 0.00 -0.13 0.00 0.00 55.73 56.46 3khp s ARG 277 Cb -0.42 -3.43 -0.04 0.00 -1.56 0.00 0.00 34.95 29.50 3khp s ARG 277 CO 0.56 0.16 0.29 0.08 -0.81 0.00 0.00 175.30 175.58 3khp s VAL 278 N 0.60 5.25 -0.06 7.11 1.01 -1.26 -0.73 120.40 132.32 3khp s VAL 278 Ca 0.27 0.42 0.08 0.00 0.00 0.00 0.00 61.98 62.75 3khp s VAL 278 Cb -0.15 -3.62 -0.12 0.00 0.00 0.00 0.00 36.38 32.48 3khp s VAL 278 CO 0.11 0.23 0.10 1.33 0.00 0.00 0.00 175.10 176.87 3khp n VAL 279 N 4.85 0.36 -4.75 2.92 0.24 0.76 -3.48 118.33 119.23 3khp n VAL 279 Ca -0.11 -0.31 -0.25 0.00 -2.04 0.00 0.00 64.34 61.63 3khp n VAL 279 Cb 0.51 -0.34 -0.16 0.00 -1.47 0.00 0.00 33.84 32.38 3khp n VAL 279 CO 0.00 0.00 0.00 -0.76 -2.14 0.00 0.00 176.83 173.93 3khp s LEU 280 N -4.24 1.88 0.29 1.34 1.43 -0.66 -1.48 118.68 117.24 3khp s LEU 280 Ca -0.04 -0.32 0.02 0.00 -1.03 0.00 0.00 54.13 52.76 3khp s LEU 280 Cb 0.04 -0.89 -0.05 0.00 0.03 0.00 0.00 46.19 45.32 3khp s LEU 280 CO 0.37 0.13 0.11 -0.62 0.23 0.00 0.00 176.35 176.57 3khp s ASP 281 N 0.09 1.57 -1.75 2.29 -1.08 0.32 -1.33 116.67 116.79 3khp s ASP 281 Ca -0.04 -1.45 -0.01 0.00 -0.52 0.00 0.00 52.55 50.53 3khp s ASP 281 Cb -0.11 0.21 0.00 0.00 -1.46 0.00 0.00 42.92 41.56 3khp s ASP 281 CO 0.02 -0.77 0.11 0.47 0.52 0.00 0.00 175.17 175.52 3khp n ASP 282 N -0.68 -5.98 -4.74 -0.34 8.00 -1.26 -0.48 116.55 111.08 3khp n ASP 282 Ca -0.01 -0.07 -0.41 0.00 0.71 0.00 0.00 54.79 55.02 3khp n ASP 282 Cb 0.66 -4.95 -0.04 0.00 -0.02 0.00 0.00 41.12 36.77 3khp n ASP 282 CO 0.00 0.00 0.00 -0.83 -0.39 0.00 0.00 177.20 175.98 3khp s GLY 283 N -2.17 2.85 -0.02 0.44 0.00 -0.32 -4.52 107.32 103.58 3khp s GLY 283 Ca 0.05 0.78 0.01 0.00 0.00 0.00 0.00 44.72 45.56 3khp s GLY 283 CO 0.07 1.64 -0.01 0.00 0.00 0.00 0.00 173.10 174.80 3khp s ALA 284 N -0.13 0.25 0.01 3.20 0.00 -0.61 -0.76 121.76 123.72 3khp s ALA 284 Ca 0.49 0.06 0.05 0.00 0.00 0.00 0.00 51.96 52.56 3khp s ALA 284 Cb -0.28 -0.19 -0.02 0.00 0.00 0.00 0.00 23.12 22.63 3khp s ALA 284 CO 0.34 -0.02 -0.16 0.08 0.00 0.00 0.00 175.76 176.00 3khp s VAL 285 N 0.53 1.29 -0.09 0.00 1.01 -0.20 -1.52 120.40 121.42 3khp s VAL 285 Ca -0.05 -0.85 0.03 0.00 0.00 0.00 0.00 61.98 61.10 3khp s VAL 285 Cb -0.08 -1.11 -0.01 0.00 0.00 0.00 0.00 36.38 35.18 3khp s VAL 285 CO -0.01 0.24 -0.17 -1.61 0.00 0.00 0.00 175.10 173.54 3khp s GLU 286 N -0.72 2.97 0.23 2.72 2.02 -0.46 -1.31 118.70 124.15 3khp s GLU 286 Ca 0.05 -0.76 0.01 0.00 0.02 0.00 0.00 54.97 54.29 3khp s GLU 286 Cb -0.07 -2.43 -0.04 0.00 0.10 0.00 0.00 34.13 31.69 3khp s GLU 286 CO 0.00 0.34 0.15 1.52 0.02 0.00 0.00 175.26 177.29 3khp s TYR 287 N 0.00 1.29 0.02 1.61 -0.85 -0.55 0.28 117.35 119.15 3khp s TYR 287 Ca -0.06 -1.41 0.07 0.00 -0.52 0.00 0.00 57.07 55.16 3khp s TYR 287 Cb -0.15 -0.62 -0.03 0.00 0.38 0.00 0.00 41.96 41.55 3khp s TYR 287 CO 0.05 -0.65 -0.22 0.08 -1.52 0.00 0.00 175.55 173.29 3khp s VAL 288 N -4.01 2.50 -2.37 -3.49 1.01 0.16 -4.55 120.40 109.65 3khp s VAL 288 Ca 0.39 -1.18 0.19 0.00 0.00 0.00 0.00 61.98 61.38 3khp s VAL 288 Cb 0.06 -1.99 0.15 0.00 0.00 0.00 0.00 36.38 34.61 3khp s VAL 288 CO 0.15 0.42 1.10 0.00 0.00 0.00 0.00 175.10 176.77