#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1buq n ASN 2 N 0.00 -1.44 -4.67 3.17 5.15 -1.26 -4.27 115.26 111.94 1buq n ASN 2 Ca 0.00 0.00 -0.42 0.00 -0.60 0.00 0.00 54.58 53.56 1buq n ASN 2 Cb 0.00 0.00 -0.03 0.00 -0.53 0.00 0.00 39.78 39.22 1buq n ASN 2 CO 0.00 0.00 0.00 0.28 1.40 0.00 0.00 177.26 178.94 1buq s THR 3 N 0.00 3.92 -1.46 -0.44 -1.32 -1.26 -4.85 115.64 110.23 1buq s THR 3 Ca 0.00 1.21 0.16 0.00 -1.21 0.00 0.00 61.69 61.85 1buq s THR 3 Cb 0.00 -3.78 0.29 0.00 -1.51 0.00 0.00 72.50 67.50 1buq s THR 3 CO 0.00 -0.06 1.46 -0.81 -2.21 0.00 0.00 174.62 173.01 1buq n PRO 4 N 6.10 0.24 -0.14 7.08 -0.04 -1.26 -2.96 135.00 144.02 1buq n PRO 4 Ca 0.14 0.13 -0.10 0.00 -0.04 0.00 0.00 63.50 63.63 1buq n PRO 4 Cb 0.44 -1.50 -0.01 0.00 -0.04 0.00 0.00 33.50 32.39 1buq n PRO 4 CO 0.00 0.00 0.00 1.49 -0.04 0.00 0.00 175.50 176.95 1buq h GLU 5 N 0.00 0.68 -0.27 0.54 4.57 -1.94 -1.50 114.58 116.65 1buq h GLU 5 Ca 0.00 -0.19 -0.00 0.00 -1.18 0.00 0.00 59.36 57.98 1buq h GLU 5 Cb 0.14 -0.07 -0.01 0.00 -0.16 0.00 0.00 28.75 28.65 1buq h GLU 5 CO 0.00 0.74 0.15 0.45 -1.18 0.00 0.00 179.01 179.17 1buq h HIS 6 N 0.52 0.37 -0.97 0.92 3.86 -1.95 -2.19 115.15 115.70 1buq h HIS 6 Ca 0.12 -0.01 0.06 0.00 -1.16 0.00 0.00 60.37 59.38 1buq h HIS 6 Cb 0.41 -0.12 -0.06 0.00 1.06 0.00 0.00 27.41 28.70 1buq h HIS 6 CO 0.03 0.31 0.63 0.52 0.86 0.00 0.00 177.93 180.28 1buq h MET 7 N 0.32 1.11 -0.92 2.45 2.86 -1.68 -0.15 114.93 118.92 1buq h MET 7 Ca 0.09 -0.07 0.17 0.00 -2.06 0.00 0.00 59.70 57.84 1buq h MET 7 Cb 0.06 -0.25 -0.08 0.00 0.06 0.00 0.00 31.60 31.39 1buq h MET 7 CO -0.02 0.73 0.59 1.15 1.06 0.00 0.00 176.91 180.43 1buq h THR 8 N 1.14 0.76 0.02 2.22 2.02 -0.62 -0.42 112.91 118.02 1buq h THR 8 Ca 0.41 -0.21 0.00 0.00 0.77 0.00 0.00 66.41 67.39 1buq h THR 8 Cb 0.16 0.09 -0.01 0.00 -1.74 0.00 0.00 68.15 66.65 1buq h THR 8 CO -0.16 0.11 -0.04 0.00 0.37 0.00 0.00 175.52 175.80 1buq h ALA 9 N 1.61 -0.06 -1.07 6.16 0.00 -0.87 0.39 119.26 125.42 1buq h ALA 9 Ca 0.48 -0.00 0.29 0.00 0.00 0.00 0.00 54.91 55.68 1buq h ALA 9 Cb 0.91 0.07 -0.08 0.00 0.00 0.00 0.00 17.79 18.69 1buq h ALA 9 CO -0.23 -0.55 0.71 0.28 0.00 0.00 0.00 179.25 179.46 1buq h VAL 10 N -0.09 0.49 0.20 0.00 2.07 -1.05 0.30 116.25 118.17 1buq h VAL 10 Ca 0.01 -0.09 -0.28 0.00 0.82 0.00 0.00 66.70 67.16 1buq h VAL 10 Cb 0.10 0.20 0.03 0.00 -1.52 0.00 0.00 31.29 30.09 1buq h VAL 10 CO -0.03 0.05 -1.27 0.58 0.02 0.00 0.00 177.57 176.92 1buq h VAL 11 N 0.27 1.31 0.00 2.57 2.07 -0.92 -2.49 116.25 119.06 1buq h VAL 11 Ca 0.58 -2.60 0.00 0.00 0.82 0.00 0.00 66.70 65.50 1buq h VAL 11 Cb 1.71 3.05 0.00 0.00 -1.52 0.00 0.00 31.29 34.53 1buq h VAL 11 CO -0.21 0.77 0.00 1.67 0.02 0.00 0.00 177.57 179.82 1buq n GLN 12 N -3.87 0.00 -0.32 1.57 7.27 0.12 -2.41 117.38 119.74 1buq n GLN 12 Ca -0.17 0.32 0.15 0.00 0.07 0.00 0.00 57.00 57.37 1buq n GLN 12 Cb 0.99 -1.24 0.31 0.00 2.41 0.00 0.00 30.24 32.71 1buq n GLN 12 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1buq h ARG 13 N 0.00 0.08 -0.96 3.69 3.08 -0.75 1.88 114.38 121.40 1buq h ARG 13 Ca 0.00 -0.01 0.30 0.00 0.07 0.00 0.00 59.98 60.35 1buq h ARG 13 Cb 0.00 -0.02 -0.15 0.00 0.08 0.00 0.00 29.97 29.88 1buq h ARG 13 CO 0.00 0.06 0.42 -0.92 -1.07 0.00 0.00 179.97 178.46 1buq h TYR 14 N 0.09 0.67 0.11 3.04 5.03 -1.36 0.40 116.97 124.95 1buq h TYR 14 Ca 0.60 0.04 -0.36 0.00 2.58 0.00 0.00 58.73 61.60 1buq h TYR 14 Cb 1.27 -0.14 -0.02 0.00 1.55 0.00 0.00 36.73 39.39 1buq h TYR 14 CO -0.35 -0.23 -1.97 0.28 -1.32 0.00 0.00 178.16 174.57 1buq n VAL 15 N -5.16 1.76 -0.32 1.81 0.31 0.58 -3.09 118.33 114.23 1buq n VAL 15 Ca 0.28 -0.68 0.25 0.00 -0.01 0.00 0.00 64.34 64.19 1buq n VAL 15 Cb 0.90 -1.63 0.55 0.00 -0.91 0.00 0.00 33.84 32.76 1buq n VAL 15 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1buq h ALA 16 N 0.21 2.38 -0.06 3.52 0.00 0.25 2.33 119.26 127.88 1buq h ALA 16 Ca -0.41 0.05 -0.20 0.00 0.00 0.00 0.00 54.91 54.35 1buq h ALA 16 Cb 2.03 0.04 -0.00 0.00 0.00 0.00 0.00 17.79 19.86 1buq h ALA 16 CO 0.09 -0.77 -0.79 0.00 0.00 0.00 0.00 179.25 177.78 1buq h ALA 17 N 1.59 0.52 0.77 0.00 0.00 -0.42 -1.71 119.26 120.01 1buq h ALA 17 Ca 0.59 -0.64 -0.04 0.00 0.00 0.00 0.00 54.91 54.82 1buq h ALA 17 Cb 1.62 -0.05 0.01 0.00 0.00 0.00 0.00 17.79 19.37 1buq h ALA 17 CO -0.25 0.78 -0.37 -0.07 0.00 0.00 0.00 179.25 179.34 1buq h LEU 18 N 0.27 -0.88 -1.18 0.00 3.38 0.35 1.04 115.31 118.30 1buq h LEU 18 Ca -0.04 0.01 0.21 0.00 0.09 0.00 0.00 57.88 58.15 1buq h LEU 18 Cb 1.38 0.23 -0.10 0.00 0.09 0.00 0.00 40.66 42.26 1buq h LEU 18 CO 0.14 -0.57 0.62 -1.13 0.09 0.00 0.00 178.44 177.59 1buq h ASN 19 N -1.14 0.64 0.12 -0.43 -0.73 0.63 0.91 115.58 115.57 1buq h ASN 19 Ca -0.11 0.09 0.00 0.00 1.87 0.00 0.00 56.30 58.15 1buq h ASN 19 Cb 0.81 -0.02 0.00 0.00 0.27 0.00 0.00 38.32 39.38 1buq h ASN 19 CO 0.17 0.20 -0.10 0.00 -0.37 0.00 0.00 177.43 177.33 1buq n ALA 20 N -2.39 2.78 -3.95 1.57 0.00 -0.65 -4.92 120.51 112.95 1buq n ALA 20 Ca 0.23 -0.39 -0.31 0.00 0.00 0.00 0.00 53.44 52.97 1buq n ALA 20 Cb 0.67 -1.19 0.02 0.00 0.00 0.00 0.00 19.45 18.95 1buq n ALA 20 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1buq n GLY 21 N 1.23 -0.49 3.20 0.00 0.00 0.33 -4.90 105.19 104.57 1buq n GLY 21 Ca 0.16 0.19 -0.41 0.00 0.00 0.00 0.00 46.02 45.97 1buq n GLY 21 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1buq s ASP 22 N -3.31 6.14 0.67 1.61 2.15 0.41 -4.88 116.67 119.45 1buq s ASP 22 Ca 0.67 -3.14 0.27 0.00 0.43 0.00 0.00 52.55 50.79 1buq s ASP 22 Cb -0.34 -2.02 1.48 0.00 -0.30 0.00 0.00 42.92 41.74 1buq s ASP 22 CO 0.84 -0.37 1.83 -0.07 -0.17 0.00 0.00 175.17 177.24 1buq h LEU 23 N 6.93 0.00 0.50 -1.34 -0.00 -1.90 -1.44 115.31 118.06 1buq h LEU 23 Ca 0.09 0.00 -0.02 0.00 -0.00 0.00 0.00 57.88 57.95 1buq h LEU 23 Cb 0.93 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.60 1buq h LEU 23 CO 0.80 0.00 -0.24 0.44 -0.00 0.00 0.00 178.44 179.44 1buq h ASP 24 N 0.00 -0.57 0.07 -0.43 5.19 -1.96 0.17 116.42 118.89 1buq h ASP 24 Ca 0.00 -0.07 -0.01 0.00 -0.62 0.00 0.00 57.03 56.33 1buq h ASP 24 Cb 0.79 0.15 -0.00 0.00 0.18 0.00 0.00 39.33 40.45 1buq h ASP 24 CO -0.00 -0.23 -0.04 1.23 -3.12 0.00 0.00 179.24 177.07 1buq h GLY 25 N -0.94 0.00 0.24 2.75 0.00 -1.66 1.46 103.07 104.91 1buq h GLY 25 Ca -0.07 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.25 1buq h GLY 25 CO 0.11 0.00 -0.12 -2.22 0.00 0.00 0.00 176.54 174.32 1buq h ILE 26 N 0.00 0.00 -0.66 2.60 2.04 -1.22 0.52 117.51 120.79 1buq h ILE 26 Ca -0.00 -0.31 0.05 0.00 1.00 0.00 0.00 64.86 65.60 1buq h ILE 26 Cb 0.09 0.00 -0.04 0.00 -0.74 0.00 0.00 36.82 36.13 1buq h ILE 26 CO 0.01 0.00 0.43 0.58 0.00 0.00 0.00 178.15 179.17 1buq h VAL 27 N -0.63 1.05 0.65 1.67 2.07 -0.50 0.43 116.25 121.00 1buq h VAL 27 Ca -0.03 -0.25 -0.03 0.00 0.82 0.00 0.00 66.70 67.21 1buq h VAL 27 Cb 0.25 0.26 0.01 0.00 -1.52 0.00 0.00 31.29 30.29 1buq h VAL 27 CO 0.05 0.13 -0.31 0.00 0.02 0.00 0.00 177.57 177.46 1buq h ALA 28 N 1.63 -0.88 -0.06 1.67 0.00 0.20 -0.54 119.26 121.28 1buq h ALA 28 Ca 0.27 -0.19 0.02 0.00 0.00 0.00 0.00 54.91 55.01 1buq h ALA 28 Cb 0.16 0.34 -0.00 0.00 0.00 0.00 0.00 17.79 18.29 1buq h ALA 28 CO -0.08 -0.99 0.07 1.25 0.00 0.00 0.00 179.25 179.50 1buq h LEU 29 N -0.88 0.00 -9.95 0.00 5.85 0.10 -3.41 115.31 107.02 1buq h LEU 29 Ca -0.09 0.00 -0.52 0.00 0.84 0.00 0.00 57.88 58.11 1buq h LEU 29 Cb 0.67 0.00 -0.03 0.00 0.37 0.00 0.00 40.66 41.67 1buq h LEU 29 CO 0.15 0.00 0.02 -0.36 -0.34 0.00 0.00 178.44 177.91 1buq s PHE 30 N -4.65 3.46 0.00 1.25 0.08 0.14 -2.39 117.98 115.88 1buq s PHE 30 Ca -0.05 1.14 0.00 0.00 0.12 0.00 0.00 56.93 58.14 1buq s PHE 30 Cb 0.15 -2.46 0.00 0.00 -0.57 0.00 0.00 43.02 40.15 1buq s PHE 30 CO 0.55 0.23 0.00 0.00 -0.10 0.00 0.00 175.22 175.90 1buq n ALA 31 N 0.04 0.00 0.13 5.36 0.00 0.43 -4.78 120.51 121.68 1buq n ALA 31 Ca 0.01 0.00 0.04 0.00 0.00 0.00 0.00 53.44 53.49 1buq n ALA 31 Cb 0.52 0.00 0.02 0.00 0.00 0.00 0.00 19.45 20.00 1buq n ALA 31 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.50 177.06 1buq h ASP 32 N -1.17 0.00 -0.32 0.00 3.32 -1.87 -3.37 116.42 113.01 1buq h ASP 32 Ca 0.00 0.00 -0.22 0.00 0.02 0.00 0.00 57.03 56.83 1buq h ASP 32 Cb 0.00 0.00 -0.34 0.00 0.22 0.00 0.00 39.33 39.21 1buq h ASP 32 CO 0.00 0.39 -0.93 -0.90 -1.72 0.00 0.00 179.24 176.08 1buq n ASP 33 N -3.08 0.89 -3.59 6.45 5.75 -1.26 0.26 116.55 121.96 1buq n ASP 33 Ca -0.00 -2.06 -0.24 0.00 -0.01 0.00 0.00 54.79 52.48 1buq n ASP 33 Cb 0.71 -0.22 0.21 0.00 -1.03 0.00 0.00 41.12 40.78 1buq n ASP 33 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1buq n ALA 34 N -0.74 -2.68 -2.96 2.12 0.00 -1.25 -2.84 120.51 112.16 1buq n ALA 34 Ca 0.01 -1.38 -0.23 0.00 0.00 0.00 0.00 53.44 51.84 1buq n ALA 34 Cb 0.83 -1.24 -0.16 0.00 0.00 0.00 0.00 19.45 18.88 1buq n ALA 34 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 1buq s THR 35 N -2.12 1.09 -0.15 0.00 -4.23 0.23 -2.86 115.64 107.59 1buq s THR 35 Ca 0.51 -0.53 0.01 0.00 -1.18 0.00 0.00 61.69 60.49 1buq s THR 35 Cb -0.10 -0.95 0.02 0.00 1.34 0.00 0.00 72.50 72.82 1buq s THR 35 CO 0.46 0.32 -0.15 -0.69 -0.54 0.00 0.00 174.62 174.02 1buq s VAL 36 N 0.11 1.67 -0.54 2.29 1.01 -1.21 0.18 120.40 123.91 1buq s VAL 36 Ca -0.03 -0.70 -0.21 0.00 0.00 0.00 0.00 61.98 61.04 1buq s VAL 36 Cb -0.10 -1.55 0.06 0.00 0.00 0.00 0.00 36.38 34.79 1buq s VAL 36 CO 0.01 0.47 0.76 -1.61 0.00 0.00 0.00 175.10 174.74 1buq s GLU 37 N 1.42 3.19 -0.30 2.72 2.02 0.19 -3.05 118.70 124.88 1buq s GLU 37 Ca 0.04 -0.70 -0.22 0.00 0.02 0.00 0.00 54.97 54.10 1buq s GLU 37 Cb -0.13 -4.10 0.20 0.00 0.10 0.00 0.00 34.13 30.19 1buq s GLU 37 CO -0.11 -1.38 1.40 0.34 0.02 0.00 0.00 175.26 175.54 1buq s ASP 38 N 2.88 -0.04 0.00 -0.19 2.15 -1.26 -1.92 116.67 118.29 1buq s ASP 38 Ca 0.21 0.08 0.00 0.00 0.43 0.00 0.00 52.55 53.26 1buq s ASP 38 Cb -0.17 0.36 0.00 0.00 -0.30 0.00 0.00 42.92 42.81 1buq s ASP 38 CO 0.14 -0.01 0.00 -0.81 -0.17 0.00 0.00 175.17 174.31 1buq n PRO 39 N 2.01 2.70 0.00 4.34 -0.04 -1.26 -4.48 135.00 138.26 1buq n PRO 39 Ca -0.12 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.34 1buq n PRO 39 Cb 0.57 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 34.03 1buq n PRO 39 CO 0.00 0.00 0.00 1.33 -0.04 0.00 0.00 175.50 176.79 1buq n VAL 40 N 0.00 0.00 -0.05 0.52 0.24 -1.26 -4.16 118.33 113.61 1buq n VAL 40 Ca 0.00 0.00 0.19 0.00 -2.04 0.00 0.00 64.34 62.49 1buq n VAL 40 Cb 0.00 0.00 0.29 0.00 -1.47 0.00 0.00 33.84 32.66 1buq n VAL 40 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1buq n GLY 41 N 0.00 -0.66 0.00 7.63 0.00 -1.26 -3.65 105.19 107.26 1buq n GLY 41 Ca 0.00 0.25 0.00 0.00 0.00 0.00 0.00 46.02 46.27 1buq n GLY 41 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1buq n SER 42 N -2.95 0.00 0.00 1.61 7.64 -1.26 -4.87 113.62 113.79 1buq n SER 42 Ca 0.16 0.00 0.00 0.00 1.01 0.00 0.00 58.87 60.04 1buq n SER 42 Cb 1.33 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 64.53 1buq n SER 42 CO 0.00 0.00 0.00 -1.84 -3.01 0.00 0.00 175.04 170.19 1buq n GLU 43 N 0.00 0.00 0.00 1.43 0.28 -1.24 -5.02 120.64 116.10 1buq n GLU 43 Ca 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.00 1buq n GLU 43 Cb 0.00 0.00 0.00 0.00 1.43 0.00 0.00 31.44 32.87 1buq n GLU 43 CO 0.00 0.00 0.00 -0.35 -0.16 0.00 0.00 177.13 176.62 1buq n PRO 44 N 0.00 -0.86 -3.70 3.44 -0.04 -1.25 -4.57 135.00 128.02 1buq n PRO 44 Ca 0.00 0.00 -0.10 0.00 -0.04 0.00 0.00 63.50 63.36 1buq n PRO 44 Cb 0.00 0.00 -0.11 0.00 -0.04 0.00 0.00 33.50 33.35 1buq n PRO 44 CO 0.00 0.00 0.00 0.50 -0.04 0.00 0.00 175.50 175.96 1buq s ARG 45 N -2.35 0.40 0.06 0.54 6.06 -1.17 -4.95 118.95 117.54 1buq s ARG 45 Ca 0.00 0.79 0.06 0.00 -2.50 0.00 0.00 55.73 54.07 1buq s ARG 45 Cb 0.00 -0.02 -0.04 0.00 0.06 0.00 0.00 34.95 34.96 1buq s ARG 45 CO 0.00 -0.16 -0.10 -1.54 -2.50 0.00 0.00 175.30 171.00 1buq s SER 46 N 1.37 4.39 0.00 -2.12 1.04 -1.26 -3.32 113.70 113.80 1buq s SER 46 Ca -0.09 -0.31 0.00 0.00 0.48 0.00 0.00 55.95 56.02 1buq s SER 46 Cb -0.08 -0.88 0.00 0.00 0.10 0.00 0.00 66.02 65.15 1buq s SER 46 CO -0.12 0.22 0.00 0.61 0.98 0.00 0.00 173.24 174.93 1buq n GLY 47 N 1.09 2.22 0.17 7.32 0.00 -1.13 -4.35 105.19 110.51 1buq n GLY 47 Ca -0.14 -1.96 -0.06 0.00 0.00 0.00 0.00 46.02 43.86 1buq n GLY 47 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 1buq h THR 48 N 0.00 0.00 -0.44 2.61 2.02 -0.51 1.25 112.91 117.84 1buq h THR 48 Ca 0.00 -0.25 0.13 0.00 0.77 0.00 0.00 66.41 67.06 1buq h THR 48 Cb 0.00 0.00 -0.02 0.00 -1.74 0.00 0.00 68.15 66.39 1buq h THR 48 CO 0.00 0.00 0.69 0.00 0.37 0.00 0.00 175.52 176.58 1buq h ALA 49 N -1.56 2.16 0.00 6.16 0.00 -1.90 0.25 119.26 124.37 1buq h ALA 49 Ca -0.04 -0.02 -0.08 0.00 0.00 0.00 0.00 54.91 54.77 1buq h ALA 49 Cb 0.31 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.12 1buq h ALA 49 CO 0.07 -0.92 -0.77 0.00 0.00 0.00 0.00 179.25 177.63 1buq n ALA 50 N -2.12 0.56 -0.31 0.00 0.00 -1.09 -2.10 120.51 115.45 1buq n ALA 50 Ca 0.09 -0.44 0.08 0.00 0.00 0.00 0.00 53.44 53.17 1buq n ALA 50 Cb 0.86 -0.18 0.24 0.00 0.00 0.00 0.00 19.45 20.36 1buq n ALA 50 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.50 178.32 1buq h ILE 51 N -1.00 0.75 -0.01 0.00 1.08 0.27 0.33 117.51 118.92 1buq h ILE 51 Ca -0.12 -0.24 -0.02 0.00 -0.39 0.00 0.00 64.86 64.09 1buq h ILE 51 Cb 0.78 -0.00 0.00 0.00 -3.07 0.00 0.00 36.82 34.53 1buq h ILE 51 CO -0.07 0.13 -0.07 -0.09 -0.69 0.00 0.00 178.15 177.35 1buq h ARG 52 N 0.69 0.07 -0.77 2.37 2.43 -0.74 0.11 114.38 118.55 1buq h ARG 52 Ca 0.48 -0.06 0.22 0.00 -0.81 0.00 0.00 59.98 59.82 1buq h ARG 52 Cb 0.67 0.01 -0.03 0.00 -0.42 0.00 0.00 29.97 30.20 1buq h ARG 52 CO -0.35 0.72 0.55 0.93 -1.51 0.00 0.00 179.97 180.31 1buq h GLU 53 N -0.56 0.00 0.00 0.20 5.08 -0.75 1.62 114.58 120.17 1buq h GLU 53 Ca -0.00 -0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1buq h GLU 53 Cb 0.73 -0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.98 1buq h GLU 53 CO 0.01 0.00 0.00 0.34 -1.00 0.00 0.00 179.01 178.36 1buq n PHE 54 N -4.31 0.00 -0.23 4.33 -0.00 0.11 -2.15 117.46 115.21 1buq n PHE 54 Ca 0.15 0.00 0.31 0.00 -0.00 0.00 0.00 57.45 57.92 1buq n PHE 54 Cb 0.84 -0.39 0.73 0.00 -0.00 0.00 0.00 39.48 40.66 1buq n PHE 54 CO 0.00 0.00 0.00 0.35 -0.00 0.00 0.00 176.76 177.11 1buq h PHE 55 N 0.00 0.00 -0.17 -5.13 3.04 -0.57 1.06 116.94 115.17 1buq h PHE 55 Ca 0.00 0.00 -0.20 0.00 3.98 0.00 0.00 57.97 61.75 1buq h PHE 55 Cb 0.00 0.00 0.00 0.00 2.56 0.00 0.00 35.95 38.51 1buq h PHE 55 CO 0.00 0.00 -0.68 0.00 -2.02 0.00 0.00 178.31 175.61 1buq h ALA 56 N 1.39 0.48 -0.25 2.41 0.00 0.23 -2.12 119.26 121.41 1buq h ALA 56 Ca 0.48 -0.57 -0.06 0.00 0.00 0.00 0.00 54.91 54.76 1buq h ALA 56 Cb 2.03 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 19.76 1buq h ALA 56 CO -0.01 0.70 -0.13 -0.97 0.00 0.00 0.00 179.25 178.85 1buq h ASN 57 N 0.48 0.39 -0.36 0.00 -1.24 0.16 -2.48 115.58 112.55 1buq h ASN 57 Ca -0.02 -0.10 -0.12 0.00 0.71 0.00 0.00 56.30 56.77 1buq h ASN 57 Cb 1.28 -0.10 -0.01 0.00 0.73 0.00 0.00 38.32 40.22 1buq h ASN 57 CO 0.13 0.55 -0.26 -1.28 -1.29 0.00 0.00 177.43 175.29 1buq h SER 58 N 0.38 0.84 0.00 1.15 0.87 -1.02 -2.22 113.55 113.56 1buq h SER 58 Ca 0.07 -0.44 0.00 0.00 -1.23 0.00 0.00 61.79 60.20 1buq h SER 58 Cb 0.46 -0.24 0.00 0.00 -0.44 0.00 0.00 62.40 62.18 1buq h SER 58 CO 0.03 1.10 0.02 0.25 -0.53 0.00 0.00 176.83 177.70 1buq h LEU 59 N 0.59 0.00 0.00 2.23 5.85 -0.93 0.25 115.31 123.30 1buq h LEU 59 Ca 0.07 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.79 1buq h LEU 59 Cb 0.82 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.85 1buq h LEU 59 CO 0.07 0.00 0.00 0.29 -0.34 0.00 0.00 178.44 178.46 1buq n LYS 60 N -2.90 0.21 -3.02 1.25 5.02 -0.83 -4.51 118.16 113.38 1buq n LYS 60 Ca -0.03 0.14 -0.42 0.00 -2.02 0.00 0.00 58.31 55.98 1buq n LYS 60 Cb 0.08 -1.50 -0.06 0.00 -0.02 0.00 0.00 35.03 33.53 1buq n LYS 60 CO 0.00 0.00 0.00 -1.17 -0.52 0.00 0.00 177.40 175.71 1buq s LEU 61 N -2.56 4.24 -0.86 -0.35 0.20 0.87 -4.97 118.68 115.25 1buq s LEU 61 Ca 0.14 0.07 -0.25 0.00 0.69 0.00 0.00 54.13 54.78 1buq s LEU 61 Cb 0.10 -2.91 -0.06 0.00 -0.43 0.00 0.00 46.19 42.89 1buq s LEU 61 CO 0.22 -0.76 2.00 -2.16 -0.29 0.00 0.00 176.35 175.36 1buq s PRO 62 N 3.03 2.45 0.21 0.98 0.04 -1.26 -4.89 135.00 135.56 1buq s PRO 62 Ca 0.28 -0.10 -0.12 0.00 0.04 0.00 0.00 61.00 61.10 1buq s PRO 62 Cb -0.13 -4.97 -0.00 0.00 0.04 0.00 0.00 34.50 29.44 1buq s PRO 62 CO 0.19 -3.44 0.41 -0.51 0.04 0.00 0.00 177.00 173.68 1buq s LEU 63 N 10.56 0.52 -0.20 -3.56 1.43 -1.26 -4.31 118.68 121.86 1buq s LEU 63 Ca 0.73 -0.85 -0.07 0.00 -1.03 0.00 0.00 54.13 52.91 1buq s LEU 63 Cb -0.08 1.59 -0.04 0.00 0.03 0.00 0.00 46.19 47.69 1buq s LEU 63 CO 0.02 -1.03 0.06 0.00 0.23 0.00 0.00 176.35 175.64 1buq s ALA 64 N -3.98 3.33 -0.23 4.21 0.00 -0.91 -4.91 121.76 119.27 1buq s ALA 64 Ca 0.19 -0.85 -0.09 0.00 0.00 0.00 0.00 51.96 51.21 1buq s ALA 64 Cb 0.01 -1.96 -0.04 0.00 0.00 0.00 0.00 23.12 21.13 1buq s ALA 64 CO 0.04 0.01 0.13 0.08 0.00 0.00 0.00 175.76 176.02 1buq s VAL 65 N 0.69 5.06 -0.21 0.00 1.01 -1.26 -2.94 120.40 122.76 1buq s VAL 65 Ca 0.03 0.08 -0.04 0.00 0.00 0.00 0.00 61.98 62.05 1buq s VAL 65 Cb -0.13 -3.35 0.11 0.00 0.00 0.00 0.00 36.38 33.00 1buq s VAL 65 CO 0.02 0.35 0.35 -0.70 0.00 0.00 0.00 175.10 175.12 1buq s GLU 66 N 1.10 0.29 1.08 2.72 2.12 -1.23 -4.70 118.70 120.09 1buq s GLU 66 Ca 0.06 0.62 -0.16 0.00 0.36 0.00 0.00 54.97 55.85 1buq s GLU 66 Cb -0.14 -0.36 0.18 0.00 0.26 0.00 0.00 34.13 34.07 1buq s GLU 66 CO 0.04 -0.52 0.32 1.28 -0.54 0.00 0.00 175.26 175.85 1buq n LEU 67 N 5.36 -1.41 0.00 2.70 4.77 -1.26 -3.45 117.00 123.71 1buq n LEU 67 Ca -0.05 -0.40 0.00 0.00 -0.03 0.00 0.00 56.01 55.53 1buq n LEU 67 Cb 0.50 -0.83 0.00 0.00 -2.33 0.00 0.00 43.42 40.76 1buq n LEU 67 CO 0.05 -3.37 0.00 1.07 -1.33 0.00 0.00 177.39 173.80 1buq n THR 68 N -4.57 0.00 -0.64 -5.08 5.66 -1.26 -4.79 114.28 103.60 1buq n THR 68 Ca 0.06 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.06 1buq n THR 68 Cb 0.43 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.21 1buq n THR 68 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1buq n GLN 69 N -1.35 3.67 -4.87 1.09 10.64 -1.26 -5.09 117.38 120.21 1buq n GLN 69 Ca 0.00 0.00 -0.33 0.00 -1.83 0.00 0.00 57.00 54.84 1buq n GLN 69 Cb 0.00 0.00 -0.14 0.00 -0.86 0.00 0.00 30.24 29.24 1buq n GLN 69 CO 0.00 0.00 0.00 -2.00 -1.83 0.00 0.00 177.06 173.23 1buq s GLU 70 N 3.79 2.87 0.64 2.61 2.12 -1.26 -5.06 118.70 124.40 1buq s GLU 70 Ca 0.00 -0.71 -0.17 0.00 0.36 0.00 0.00 54.97 54.45 1buq s GLU 70 Cb 0.00 -2.47 -0.01 0.00 0.26 0.00 0.00 34.13 31.91 1buq s GLU 70 CO 0.00 0.44 1.17 0.08 -0.54 0.00 0.00 175.26 176.41 1buq s VAL 71 N -0.25 2.76 -0.02 3.70 1.01 -1.26 -4.79 120.40 121.56 1buq s VAL 71 Ca 0.01 0.42 0.07 0.00 0.00 0.00 0.00 61.98 62.48 1buq s VAL 71 Cb -0.13 -3.05 -0.02 0.00 0.00 0.00 0.00 36.38 33.17 1buq s VAL 71 CO 0.03 -0.16 -0.23 -0.13 0.00 0.00 0.00 175.10 174.62 1buq s ARG 72 N -3.65 2.19 -0.15 2.72 1.81 0.43 -4.97 118.95 117.34 1buq s ARG 72 Ca 0.74 -0.88 -0.10 0.00 -1.72 0.00 0.00 55.73 53.76 1buq s ARG 72 Cb -0.27 -2.13 0.05 0.00 -0.45 0.00 0.00 34.95 32.15 1buq s ARG 72 CO 0.37 0.57 0.37 0.00 -0.68 0.00 0.00 175.30 175.93 1buq s ALA 73 N -0.67 -0.92 0.20 2.13 0.00 -1.26 -0.19 121.76 121.05 1buq s ALA 73 Ca 0.11 1.23 -0.22 0.00 0.00 0.00 0.00 51.96 53.08 1buq s ALA 73 Cb -0.10 -0.74 0.05 0.00 0.00 0.00 0.00 23.12 22.33 1buq s ALA 73 CO -0.00 -0.21 0.63 0.14 0.00 0.00 0.00 175.76 176.31 1buq s VAL 74 N 0.82 0.00 0.00 0.00 -7.23 -1.09 -4.93 120.40 107.98 1buq s VAL 74 Ca -0.05 -0.35 0.00 0.00 -1.81 0.00 0.00 61.98 59.77 1buq s VAL 74 Cb -0.06 -1.33 0.00 0.00 0.56 0.00 0.00 36.38 35.55 1buq s VAL 74 CO -0.06 -0.01 0.00 0.00 -0.31 0.00 0.00 175.10 174.72 1buq n ALA 75 N -0.40 0.00 -0.82 1.32 0.00 -1.26 -0.38 120.51 118.98 1buq n ALA 75 Ca -0.13 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.31 1buq n ALA 75 Cb 0.63 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.08 1buq n ALA 75 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1buq n ASN 76 N 2.48 0.43 -0.23 0.00 3.02 -1.26 -4.61 115.26 115.09 1buq n ASN 76 Ca 0.00 -1.24 0.00 0.00 -0.03 0.00 0.00 54.58 53.31 1buq n ASN 76 Cb 0.00 -0.01 0.00 0.00 -0.61 0.00 0.00 39.78 39.16 1buq n ASN 76 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1buq n GLU 77 N -0.11 3.58 -3.64 3.52 1.02 0.49 0.28 120.64 125.77 1buq n GLU 77 Ca 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 57.16 57.15 1buq n GLU 77 Cb 0.45 0.00 -0.06 0.00 -0.02 0.00 0.00 31.44 31.81 1buq n GLU 77 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1buq s ALA 78 N -2.00 -2.60 -0.12 0.62 0.00 0.12 -2.66 121.76 115.13 1buq s ALA 78 Ca 0.00 2.03 0.01 0.00 0.00 0.00 0.00 51.96 54.00 1buq s ALA 78 Cb 0.00 -1.93 -0.01 0.00 0.00 0.00 0.00 23.12 21.17 1buq s ALA 78 CO 0.00 -0.33 -0.15 0.00 0.00 0.00 0.00 175.76 175.28 1buq s ALA 79 N 1.13 2.56 0.28 0.00 0.00 0.73 0.25 121.76 126.72 1buq s ALA 79 Ca -0.08 -0.91 -0.09 0.00 0.00 0.00 0.00 51.96 50.88 1buq s ALA 79 Cb -0.03 -1.14 -0.00 0.00 0.00 0.00 0.00 23.12 21.96 1buq s ALA 79 CO -0.11 0.28 0.48 -0.59 0.00 0.00 0.00 175.76 175.82 1buq s PHE 80 N 0.26 0.61 0.00 0.00 -0.12 0.51 0.16 117.98 119.40 1buq s PHE 80 Ca -0.10 -0.95 0.00 0.00 -0.05 0.00 0.00 56.93 55.83 1buq s PHE 80 Cb -0.16 0.10 0.00 0.00 -0.63 0.00 0.00 43.02 42.34 1buq s PHE 80 CO 0.06 -1.06 0.00 0.00 -0.05 0.00 0.00 175.22 174.17 1buq n ALA 81 N -0.44 0.00 0.00 1.99 0.00 -1.26 0.22 120.51 121.02 1buq n ALA 81 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.43 1buq n ALA 81 Cb 0.62 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.07 1buq n ALA 81 CO 0.00 0.00 0.00 1.97 0.00 0.00 0.00 177.50 179.47 1buq n PHE 82 N 0.00 0.00 -4.15 0.00 1.16 -1.11 -4.63 117.46 108.72 1buq n PHE 82 Ca 0.00 0.00 -0.16 0.00 -1.87 0.00 0.00 57.45 55.42 1buq n PHE 82 Cb 0.00 0.00 -0.14 0.00 -1.61 0.00 0.00 39.48 37.73 1buq n PHE 82 CO 0.00 0.00 0.00 0.95 -1.87 0.00 0.00 176.76 175.84 1buq s THR 83 N -3.00 0.43 -0.24 1.97 -4.23 -1.22 -3.37 115.64 105.97 1buq s THR 83 Ca 0.00 -0.32 -0.05 0.00 -1.18 0.00 0.00 61.69 60.14 1buq s THR 83 Cb 0.00 -0.38 -0.00 0.00 1.34 0.00 0.00 72.50 73.45 1buq s THR 83 CO 0.00 0.06 -0.01 -0.69 -0.54 0.00 0.00 174.62 173.44 1buq s VAL 84 N -0.27 3.54 -0.27 2.29 1.01 0.44 -3.47 120.40 123.68 1buq s VAL 84 Ca 0.01 -0.58 0.02 0.00 0.00 0.00 0.00 61.98 61.43 1buq s VAL 84 Cb -0.03 -2.69 0.06 0.00 0.00 0.00 0.00 36.38 33.72 1buq s VAL 84 CO -0.00 0.31 -0.08 -0.94 0.00 0.00 0.00 175.10 174.38 1buq s SER 85 N 1.48 4.55 0.33 3.32 1.04 -1.15 0.60 113.70 123.87 1buq s SER 85 Ca 0.04 -1.36 0.03 0.00 0.48 0.00 0.00 55.95 55.15 1buq s SER 85 Cb -0.15 -1.59 -0.01 0.00 0.10 0.00 0.00 66.02 64.36 1buq s SER 85 CO -0.01 -0.21 0.11 2.22 0.98 0.00 0.00 173.24 176.33 1buq n PHE 86 N 4.48 0.14 -4.35 5.02 -1.74 -0.70 -2.13 117.46 118.18 1buq n PHE 86 Ca -0.14 -2.12 -0.25 0.00 -0.56 0.00 0.00 57.45 54.38 1buq n PHE 86 Cb 0.42 -0.01 -0.12 0.00 1.52 0.00 0.00 39.48 41.29 1buq n PHE 86 CO 0.00 0.00 0.00 -2.00 -0.56 0.00 0.00 176.76 174.20 1buq s GLU 87 N -3.27 1.30 0.54 3.97 -6.30 -1.26 -2.61 118.70 111.08 1buq s GLU 87 Ca 0.16 -1.34 0.05 0.00 -2.50 0.00 0.00 54.97 51.34 1buq s GLU 87 Cb 0.01 -1.58 0.04 0.00 0.00 0.00 0.00 34.13 32.60 1buq s GLU 87 CO 0.11 0.35 0.39 -0.06 0.02 0.00 0.00 175.26 176.08 1buq s PHE 88 N -1.48 1.64 -0.39 5.30 0.08 0.51 -4.86 117.98 118.78 1buq s PHE 88 Ca 0.13 -0.84 -0.22 0.00 0.12 0.00 0.00 56.93 56.12 1buq s PHE 88 Cb -0.08 -1.91 -0.23 0.00 -0.57 0.00 0.00 43.02 40.23 1buq s PHE 88 CO 0.06 -0.46 1.71 0.00 -0.10 0.00 0.00 175.22 176.44 1buq n GLN 89 N -1.75 0.78 0.00 0.44 10.64 -1.26 -3.01 117.38 123.22 1buq n GLN 89 Ca -0.02 -1.33 0.00 0.00 -1.83 0.00 0.00 57.00 53.82 1buq n GLN 89 Cb 0.64 -2.62 0.00 0.00 -0.86 0.00 0.00 30.24 27.40 1buq n GLN 89 CO 0.00 0.00 0.00 0.41 -1.83 0.00 0.00 177.06 175.64 1buq n GLY 90 N 4.61 0.97 0.74 2.61 0.00 -1.26 -5.07 105.19 107.78 1buq n GLY 90 Ca 0.43 -0.01 -0.05 0.00 0.00 0.00 0.00 46.02 46.39 1buq n GLY 90 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1buq n ARG 91 N 0.00 1.41 -3.81 1.61 1.74 -1.17 -4.95 116.66 111.49 1buq n ARG 91 Ca 0.00 -0.68 -0.12 0.00 -0.77 0.00 0.00 57.85 56.27 1buq n ARG 91 Cb 0.00 0.09 -0.10 0.00 -1.02 0.00 0.00 32.46 31.43 1buq n ARG 91 CO 0.00 0.00 0.00 0.21 -1.52 0.00 0.00 177.63 176.32 1buq s LYS 92 N -2.43 0.49 0.03 5.56 2.36 -0.83 0.19 119.74 125.12 1buq s LYS 92 Ca 0.05 -0.11 -0.02 0.00 -2.55 0.00 0.00 55.97 53.34 1buq s LYS 92 Cb -0.00 0.22 -0.02 0.00 -1.05 0.00 0.00 37.83 36.97 1buq s LYS 92 CO 0.03 -0.11 0.01 0.95 1.55 0.00 0.00 175.35 177.78 1buq s THR 93 N -0.91 0.14 0.31 3.43 -4.23 -1.07 -3.30 115.64 110.01 1buq s THR 93 Ca -0.10 -1.17 0.03 0.00 -1.18 0.00 0.00 61.69 59.26 1buq s THR 93 Cb -0.05 -0.76 -0.05 0.00 1.34 0.00 0.00 72.50 72.98 1buq s THR 93 CO 0.02 -0.65 0.11 0.54 -0.54 0.00 0.00 174.62 174.10 1buq s VAL 94 N -2.39 0.64 -0.06 2.29 0.11 -1.26 -1.72 120.40 118.01 1buq s VAL 94 Ca -0.07 -2.00 -0.15 0.00 -2.93 0.00 0.00 61.98 56.83 1buq s VAL 94 Cb -0.03 -2.60 0.03 0.00 -1.53 0.00 0.00 36.38 32.25 1buq s VAL 94 CO -0.04 0.00 0.34 -0.69 -3.33 0.00 0.00 175.10 171.38 1buq s VAL 95 N -3.54 0.04 -0.57 2.04 1.01 0.20 -0.46 120.40 119.12 1buq s VAL 95 Ca 0.35 -0.30 0.06 0.00 0.00 0.00 0.00 61.98 62.09 1buq s VAL 95 Cb 0.06 -0.60 0.22 0.00 0.00 0.00 0.00 36.38 36.07 1buq s VAL 95 CO 0.15 -0.17 0.57 0.00 0.00 0.00 0.00 175.10 175.65 1buq n ALA 96 N 1.78 3.35 -2.73 5.51 0.00 0.84 -0.42 120.51 128.84 1buq n ALA 96 Ca -0.19 -4.14 -0.23 0.00 0.00 0.00 0.00 53.44 48.89 1buq n ALA 96 Cb 0.56 -0.89 0.10 0.00 0.00 0.00 0.00 19.45 19.23 1buq n ALA 96 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 1buq n PRO 97 N 1.58 0.13 -3.85 0.00 -0.04 -1.22 -4.69 135.00 126.91 1buq n PRO 97 Ca 0.25 -2.75 -0.12 0.00 -0.04 0.00 0.00 63.50 60.85 1buq n PRO 97 Cb 0.43 -0.52 -0.12 0.00 -0.04 0.00 0.00 33.50 33.26 1buq n PRO 97 CO 0.00 0.00 0.00 0.42 -0.04 0.00 0.00 175.50 175.88 1buq s ILE 98 N -2.82 0.04 0.32 0.52 1.09 -1.18 -2.77 121.20 116.39 1buq s ILE 98 Ca 0.62 -0.31 0.10 0.00 -1.10 0.00 0.00 60.65 59.96 1buq s ILE 98 Cb -0.04 -0.28 -0.05 0.00 -1.06 0.00 0.00 42.46 41.03 1buq s ILE 98 CO 0.41 -0.17 -0.07 -0.62 -0.10 0.00 0.00 174.94 174.38 1buq s ASP 99 N -0.55 3.94 0.50 3.58 -1.08 0.59 -2.36 116.67 121.29 1buq s ASP 99 Ca -0.06 -1.02 0.04 0.00 -0.52 0.00 0.00 52.55 50.98 1buq s ASP 99 Cb -0.04 -0.45 -0.01 0.00 -1.46 0.00 0.00 42.92 40.96 1buq s ASP 99 CO 0.01 -0.13 0.17 -2.28 0.52 0.00 0.00 175.17 173.45 1buq s HIS 100 N -2.52 1.95 -0.15 -5.34 2.46 0.59 -0.36 115.29 111.92 1buq s HIS 100 Ca 0.33 -0.84 -0.11 0.00 0.47 0.00 0.00 55.06 54.91 1buq s HIS 100 Cb -0.01 -1.78 0.04 0.00 -0.13 0.00 0.00 32.58 30.70 1buq s HIS 100 CO 0.17 -0.00 0.37 -0.06 -2.47 0.00 0.00 174.74 172.75 1buq s PHE 101 N -2.79 -0.46 -0.27 3.88 0.08 0.69 -3.58 117.98 115.53 1buq s PHE 101 Ca 0.23 1.06 0.03 0.00 0.12 0.00 0.00 56.93 58.37 1buq s PHE 101 Cb 0.01 0.17 0.07 0.00 -0.57 0.00 0.00 43.02 42.70 1buq s PHE 101 CO 0.13 -0.25 -0.06 0.50 -0.10 0.00 0.00 175.22 175.44 1buq s ARG 102 N 0.68 1.96 0.56 0.44 3.52 0.34 0.15 118.95 126.60 1buq s ARG 102 Ca -0.04 -1.41 -0.03 0.00 -0.13 0.00 0.00 55.73 54.12 1buq s ARG 102 Cb -0.05 -2.90 0.02 0.00 -1.56 0.00 0.00 34.95 30.45 1buq s ARG 102 CO -0.05 -0.66 0.83 -0.06 -0.81 0.00 0.00 175.30 174.55 1buq s PHE 103 N 1.11 3.14 -0.38 5.12 0.08 0.78 -1.24 117.98 126.58 1buq s PHE 103 Ca -0.04 0.39 0.05 0.00 0.12 0.00 0.00 56.93 57.45 1buq s PHE 103 Cb -0.20 -2.68 -0.01 0.00 -0.57 0.00 0.00 43.02 39.56 1buq s PHE 103 CO -0.06 -0.78 0.38 0.27 -0.10 0.00 0.00 175.22 174.93 1buq n ASN 104 N -2.45 0.70 0.00 1.36 0.23 -1.26 -4.75 115.26 109.09 1buq n ASN 104 Ca 0.05 -0.85 0.00 0.00 -0.53 0.00 0.00 54.58 53.25 1buq n ASN 104 Cb 0.58 0.60 0.00 0.00 -2.08 0.00 0.00 39.78 38.88 1buq n ASN 104 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1buq n GLY 105 N 0.77 -1.64 0.00 4.83 0.00 -1.26 -5.07 105.19 102.83 1buq n GLY 105 Ca 0.02 0.57 0.00 0.00 0.00 0.00 0.00 46.02 46.61 1buq n GLY 105 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1buq n ALA 106 N 0.00 0.00 0.00 4.61 0.00 -1.26 -5.00 120.51 118.85 1buq n ALA 106 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1buq n ALA 106 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 1buq n ALA 106 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1buq n GLY 107 N 0.00 -1.71 3.92 0.00 0.00 -1.26 -5.07 105.19 101.07 1buq n GLY 107 Ca 0.00 0.60 -0.25 0.00 0.00 0.00 0.00 46.02 46.37 1buq n GLY 107 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1buq s LYS 108 N 0.00 2.27 0.15 1.61 1.02 -1.26 -4.95 119.74 118.58 1buq s LYS 108 Ca 0.00 -1.95 0.06 0.00 0.02 0.00 0.00 55.97 54.10 1buq s LYS 108 Cb 0.00 -2.18 -0.04 0.00 -0.52 0.00 0.00 37.83 35.09 1buq s LYS 108 CO 0.00 -0.63 0.03 0.08 -0.92 0.00 0.00 175.35 173.91 1buq s VAL 109 N -2.74 3.98 0.11 3.17 1.01 -1.00 -4.28 120.40 120.64 1buq s VAL 109 Ca 0.38 -1.22 0.00 0.00 0.00 0.00 0.00 61.98 61.15 1buq s VAL 109 Cb -0.03 -2.98 0.00 0.00 0.00 0.00 0.00 36.38 33.37 1buq s VAL 109 CO 0.24 -0.04 0.00 0.52 0.00 0.00 0.00 175.10 175.82 1buq n VAL 110 N 0.03 0.75 -4.35 2.92 0.31 -0.38 -0.43 118.33 117.17 1buq n VAL 110 Ca -0.10 0.25 -0.25 0.00 -0.01 0.00 0.00 64.34 64.24 1buq n VAL 110 Cb 0.54 -1.23 -0.09 0.00 -0.91 0.00 0.00 33.84 32.16 1buq n VAL 110 CO 0.00 0.00 0.00 -0.44 -1.32 0.00 0.00 176.83 175.07 1buq s SER 111 N -5.55 4.15 -0.18 4.52 0.01 -0.91 0.74 113.70 116.46 1buq s SER 111 Ca 0.00 -0.99 -0.15 0.00 1.31 0.00 0.00 55.95 56.11 1buq s SER 111 Cb 0.00 -0.52 0.05 0.00 0.21 0.00 0.00 66.02 65.76 1buq s SER 111 CO 0.00 -0.22 0.48 -0.32 0.41 0.00 0.00 173.24 173.59 1buq s MET 112 N -3.70 0.53 0.39 12.44 1.75 0.48 0.13 119.30 131.32 1buq s MET 112 Ca 0.34 0.71 0.08 0.00 -1.25 0.00 0.00 55.69 55.57 1buq s MET 112 Cb -0.00 0.21 -0.05 0.00 2.84 0.00 0.00 34.83 37.83 1buq s MET 112 CO 0.19 -0.09 0.17 1.03 -0.65 0.00 0.00 175.02 175.67 1buq s ARG 113 N 0.53 2.26 -0.15 4.11 0.52 -1.23 0.54 118.95 125.52 1buq s ARG 113 Ca -0.02 -1.76 -0.08 0.00 -0.52 0.00 0.00 55.73 53.34 1buq s ARG 113 Cb -0.04 -2.04 0.06 0.00 0.52 0.00 0.00 34.95 33.44 1buq s ARG 113 CO -0.03 -0.06 0.37 0.00 0.02 0.00 0.00 175.30 175.61 1buq s ALA 114 N -2.55 -0.94 0.01 2.13 0.00 -0.81 0.22 121.76 119.82 1buq s ALA 114 Ca 0.40 1.41 0.04 0.00 0.00 0.00 0.00 51.96 53.81 1buq s ALA 114 Cb 0.02 -0.86 -0.01 0.00 0.00 0.00 0.00 23.12 22.26 1buq s ALA 114 CO 0.23 -0.25 -0.12 -1.17 0.00 0.00 0.00 175.76 174.44 1buq s LEU 115 N 1.36 2.09 0.00 0.00 0.20 -0.99 -4.63 118.68 116.70 1buq s LEU 115 Ca -0.09 -0.32 0.00 0.00 0.69 0.00 0.00 54.13 54.41 1buq s LEU 115 Cb -0.09 -0.58 0.00 0.00 -0.43 0.00 0.00 46.19 45.09 1buq s LEU 115 CO -0.12 0.09 0.00 2.22 -0.29 0.00 0.00 176.35 178.25 1buq n PHE 116 N 2.40 0.00 0.00 5.38 -1.74 -1.26 -3.12 117.46 119.12 1buq n PHE 116 Ca -0.16 0.00 0.00 0.00 -0.56 0.00 0.00 57.45 56.73 1buq n PHE 116 Cb 0.55 0.00 0.00 0.00 1.52 0.00 0.00 39.48 41.55 1buq n PHE 116 CO 0.00 0.00 0.00 0.41 -0.56 0.00 0.00 176.76 176.61 1buq n GLY 117 N 0.00 -0.88 0.36 4.97 0.00 -1.26 -4.91 105.19 103.47 1buq n GLY 117 Ca 0.00 -1.03 0.15 0.00 0.00 0.00 0.00 46.02 45.14 1buq n GLY 117 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 1buq h GLU 118 N 0.00 0.00 0.00 1.61 4.81 -2.03 2.06 114.58 121.03 1buq h GLU 118 Ca 0.00 0.00 -0.03 0.00 -0.13 0.00 0.00 59.36 59.20 1buq h GLU 118 Cb 0.00 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 29.38 1buq h GLU 118 CO 0.00 0.00 -0.14 -0.22 -0.73 0.00 0.00 179.01 177.92 1buq h LYS 119 N 0.00 0.00 -0.01 1.92 3.64 -2.00 -2.50 116.57 117.63 1buq h LYS 119 Ca 0.08 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.46 1buq h LYS 119 Cb 1.14 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.96 1buq h LYS 119 CO -0.00 0.14 -0.20 0.27 -2.27 0.00 0.00 179.45 177.40 1buq n ASN 120 N -3.23 0.89 -1.43 4.20 6.94 0.70 -4.87 115.26 118.46 1buq n ASN 120 Ca 0.01 -0.84 0.00 0.00 -0.02 0.00 0.00 54.58 53.73 1buq n ASN 120 Cb 0.44 0.06 0.00 0.00 -2.36 0.00 0.00 39.78 37.92 1buq n ASN 120 CO 0.00 0.00 0.00 -0.38 -1.03 0.00 0.00 177.26 175.85 1buq n ILE 121 N -0.68 0.00 -3.33 1.53 2.08 -0.94 0.29 119.36 118.31 1buq n ILE 121 Ca 0.13 0.00 0.00 0.00 0.56 0.00 0.00 62.75 63.44 1buq n ILE 121 Cb 0.33 -1.41 0.00 0.00 -0.75 0.00 0.00 39.64 37.80 1buq n ILE 121 CO 0.00 0.00 0.00 1.57 0.56 0.00 0.00 176.55 178.68 1buq n HIS 122 N -0.36 -0.58 -3.65 1.39 -0.00 0.40 -4.57 115.22 107.84 1buq n HIS 122 Ca 0.00 0.00 -0.07 0.00 0.46 0.00 0.00 57.72 58.11 1buq n HIS 122 Cb 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 29.87 1buq n HIS 122 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 1buq n ALA 123 N -3.00 -0.77 0.00 1.57 0.00 -1.26 -4.56 120.51 112.49 1buq n ALA 123 Ca 0.00 -0.90 0.00 0.00 0.00 0.00 0.00 53.44 52.54 1buq n ALA 123 Cb 0.00 0.72 0.00 0.00 0.00 0.00 0.00 19.45 20.17 1buq n ALA 123 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1buq n GLY 124 N -0.35 -1.92 0.53 0.00 0.00 -1.21 -4.71 105.19 97.54 1buq n GLY 124 Ca -0.03 -1.18 0.07 0.00 0.00 0.00 0.00 46.02 44.88 1buq n GLY 124 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32