#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 -4.12 -4.61 3.17 4.13 -1.26 -4.87 115.26 107.70 1buq n ASN 2 Ca 0.00 -0.73 -0.43 0.00 1.68 0.00 0.00 54.58 55.11 1buq n ASN 2 Cb 0.00 -4.26 -0.02 0.00 -1.54 0.00 0.00 39.78 33.95 1buq n ASN 2 CO 0.00 0.00 0.00 0.28 0.28 0.00 0.00 177.26 177.82 1buq s THR 3 N -3.39 4.00 -1.95 3.41 -1.32 -1.26 -4.84 115.64 110.28 1buq s THR 3 Ca 0.45 1.07 0.22 0.00 -1.21 0.00 0.00 61.69 62.22 1buq s THR 3 Cb -0.22 -4.19 0.61 0.00 -1.51 0.00 0.00 72.50 67.20 1buq s THR 3 CO 0.80 -0.65 1.70 -0.81 -2.21 0.00 0.00 174.62 173.45 1buq n PRO 4 N 7.76 0.66 0.00 7.08 -0.04 -1.26 -4.05 135.00 145.15 1buq n PRO 4 Ca 0.16 0.01 0.00 0.00 -0.04 0.00 0.00 63.50 63.62 1buq n PRO 4 Cb 0.47 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.43 1buq n PRO 4 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 1buq n GLU 5 N -1.02 0.00 -0.33 0.54 1.02 -1.26 0.19 120.64 119.78 1buq n GLU 5 Ca 0.16 0.00 0.09 0.00 -0.02 0.00 0.00 57.16 57.39 1buq n GLU 5 Cb 0.08 -0.39 0.25 0.00 -0.02 0.00 0.00 31.44 31.37 1buq n GLU 5 CO 0.00 0.00 0.00 1.12 1.18 0.00 0.00 177.13 179.43 1buq h HIS 6 N 0.00 0.94 -1.00 -0.32 2.07 -2.00 0.20 115.15 115.03 1buq h HIS 6 Ca 0.00 0.03 0.15 0.00 -2.85 0.00 0.00 60.37 57.70 1buq h HIS 6 Cb 0.00 -0.28 -0.09 0.00 2.57 0.00 0.00 27.41 29.61 1buq h HIS 6 CO 0.00 0.26 0.62 0.52 -3.07 0.00 0.00 177.93 176.26 1buq h MET 7 N 0.75 0.86 -0.07 5.12 2.86 -1.69 0.93 114.93 123.69 1buq h MET 7 Ca 0.50 -0.05 -0.21 0.00 -2.06 0.00 0.00 59.70 57.88 1buq h MET 7 Cb 0.68 -0.19 0.00 0.00 0.06 0.00 0.00 31.60 32.15 1buq h MET 7 CO -0.34 0.57 -0.81 1.15 1.06 0.00 0.00 176.91 178.54 1buq h THR 8 N 0.89 1.35 -0.77 2.22 2.02 0.52 -3.10 112.91 116.04 1buq h THR 8 Ca 0.53 -2.18 0.13 0.00 0.77 0.00 0.00 66.41 65.66 1buq h THR 8 Cb 0.67 2.17 -0.09 0.00 -1.74 0.00 0.00 68.15 69.16 1buq h THR 8 CO -0.31 0.66 0.35 0.00 0.37 0.00 0.00 175.52 176.59 1buq h ALA 9 N 0.77 1.10 -1.03 6.16 0.00 0.62 0.78 119.26 127.67 1buq h ALA 9 Ca -0.05 0.10 0.27 0.00 0.00 0.00 0.00 54.91 55.22 1buq h ALA 9 Cb 1.42 0.04 -0.07 0.00 0.00 0.00 0.00 17.79 19.17 1buq h ALA 9 CO 0.15 -0.15 0.69 0.28 0.00 0.00 0.00 179.25 180.22 1buq h VAL 10 N 0.52 0.53 0.01 0.00 2.07 -1.27 0.12 116.25 118.23 1buq h VAL 10 Ca 0.42 -0.09 -0.13 0.00 0.82 0.00 0.00 66.70 67.72 1buq h VAL 10 Cb 0.59 0.25 0.01 0.00 -1.52 0.00 0.00 31.29 30.62 1buq h VAL 10 CO -0.37 0.05 -0.50 0.58 0.02 0.00 0.00 177.57 177.35 1buq h VAL 11 N 0.26 1.48 0.00 2.57 2.07 0.45 -1.77 116.25 121.30 1buq h VAL 11 Ca 0.55 -2.09 0.00 0.00 0.82 0.00 0.00 66.70 65.98 1buq h VAL 11 Cb 1.64 2.73 0.00 0.00 -1.52 0.00 0.00 31.29 34.14 1buq h VAL 11 CO -0.18 0.59 0.00 1.67 0.02 0.00 0.00 177.57 179.68 1buq n GLN 12 N -4.31 0.00 -0.32 1.57 7.27 0.24 -1.37 117.38 120.47 1buq n GLN 12 Ca -0.10 0.33 0.16 0.00 0.07 0.00 0.00 57.00 57.45 1buq n GLN 12 Cb 0.63 -1.32 0.32 0.00 2.41 0.00 0.00 30.24 32.29 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 0.09 -0.77 3.69 3.08 -1.23 1.85 114.38 121.10 1buq h ARG 13 Ca 0.00 -0.01 0.17 0.00 0.07 0.00 0.00 59.98 60.21 1buq h ARG 13 Cb 0.00 -0.02 -0.11 0.00 0.08 0.00 0.00 29.97 29.92 1buq h ARG 13 CO 0.00 0.06 0.24 -0.92 -1.07 0.00 0.00 179.97 178.28 1buq h TYR 14 N 0.09 0.38 0.13 3.04 5.03 -1.08 0.19 116.97 124.76 1buq h TYR 14 Ca 0.60 0.04 -0.35 0.00 2.58 0.00 0.00 58.73 61.60 1buq h TYR 14 Cb 1.29 -0.05 -0.01 0.00 1.55 0.00 0.00 36.73 39.51 1buq h TYR 14 CO -0.34 -0.05 -1.89 0.28 -1.32 0.00 0.00 178.16 174.84 1buq h VAL 15 N 0.33 0.74 -1.04 1.81 2.07 0.29 -3.08 116.25 117.37 1buq h VAL 15 Ca 0.44 -2.44 0.27 0.00 0.82 0.00 0.00 66.70 65.78 1buq h VAL 15 Cb 0.75 2.57 -0.09 0.00 -1.52 0.00 0.00 31.29 32.99 1buq h VAL 15 CO -0.49 0.85 0.67 0.00 0.02 0.00 0.00 177.57 178.62 1buq h ALA 16 N 0.20 2.22 -0.03 1.67 0.00 0.29 2.30 119.26 125.92 1buq h ALA 16 Ca -0.38 0.06 -0.17 0.00 0.00 0.00 0.00 54.91 54.42 1buq h ALA 16 Cb 2.05 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 19.85 1buq h ALA 16 CO 0.11 -0.63 -0.74 0.00 0.00 0.00 0.00 179.25 177.99 1buq h ALA 17 N 1.62 0.70 0.67 0.00 0.00 -0.73 -1.58 119.26 119.94 1buq h ALA 17 Ca 0.60 -0.63 -0.03 0.00 0.00 0.00 0.00 54.91 54.84 1buq h ALA 17 Cb 1.50 -0.08 0.01 0.00 0.00 0.00 0.00 17.79 19.22 1buq h ALA 17 CO -0.30 0.83 -0.32 -0.07 0.00 0.00 0.00 179.25 179.38 1buq h LEU 18 N 0.13 -0.76 -0.68 0.00 3.38 0.36 2.45 115.31 120.19 1buq h LEU 18 Ca -0.02 -0.00 0.13 0.00 0.09 0.00 0.00 57.88 58.07 1buq h LEU 18 Cb 1.30 0.20 -0.09 0.00 0.09 0.00 0.00 40.66 42.15 1buq h LEU 18 CO 0.11 -0.41 0.19 -1.13 0.09 0.00 0.00 178.44 177.30 1buq h ASN 19 N -1.15 0.09 -0.36 -0.43 -1.24 0.21 0.67 115.58 113.38 1buq h ASN 19 Ca -0.09 0.12 0.00 0.00 0.71 0.00 0.00 56.30 57.04 1buq h ASN 19 Cb 0.72 0.14 0.00 0.00 0.73 0.00 0.00 38.32 39.91 1buq h ASN 19 CO 0.15 0.03 0.00 0.00 -1.29 0.00 0.00 177.43 176.32 1buq n ALA 20 N -2.59 2.46 -2.82 1.57 0.00 -0.60 -4.83 120.51 113.71 1buq n ALA 20 Ca 0.12 -0.63 -0.12 0.00 0.00 0.00 0.00 53.44 52.80 1buq n ALA 20 Cb 0.38 -0.97 -0.01 0.00 0.00 0.00 0.00 19.45 18.85 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 1.06 -0.49 2.71 0.00 0.00 0.52 -4.78 105.19 104.20 1buq n GLY 21 Ca 0.12 0.02 -0.42 0.00 0.00 0.00 0.00 46.02 45.75 1buq n GLY 21 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1buq n ASP 22 N -1.83 6.26 -0.31 1.61 -0.08 0.70 -4.75 116.55 118.15 1buq n ASP 22 Ca -0.04 -3.12 0.13 0.00 -1.51 0.00 0.00 54.79 50.25 1buq n ASP 22 Cb 0.54 -1.43 0.31 0.00 2.34 0.00 0.00 41.12 42.88 1buq n ASP 22 CO 0.00 0.00 0.00 0.25 0.12 0.00 0.00 177.20 177.57 1buq h LEU 23 N 6.96 0.33 -1.73 -2.67 5.85 -1.87 0.65 115.31 122.84 1buq h LEU 23 Ca 0.51 0.15 0.48 0.00 0.84 0.00 0.00 57.88 59.87 1buq h LEU 23 Cb 0.50 0.13 -0.10 0.00 0.37 0.00 0.00 40.66 41.57 1buq h LEU 23 CO 1.57 -0.00 1.09 -0.78 -0.34 0.00 0.00 178.44 179.98 1buq h ASP 24 N 0.40 0.11 0.36 1.25 3.58 -1.95 1.72 116.42 121.89 1buq h ASP 24 Ca 0.56 0.06 -0.32 0.00 0.42 0.00 0.00 57.03 57.76 1buq h ASP 24 Cb 1.07 0.06 -0.01 0.00 1.72 0.00 0.00 39.33 42.18 1buq h ASP 24 CO -0.53 -0.09 -1.64 1.23 -2.88 0.00 0.00 179.24 175.34 1buq h GLY 25 N 0.04 0.31 0.94 -0.78 0.00 -0.09 -2.71 103.07 100.79 1buq h GLY 25 Ca 0.84 -0.80 -0.01 0.00 0.00 0.00 0.00 47.33 47.35 1buq h GLY 25 CO -0.20 0.70 -0.21 -2.22 0.00 0.00 0.00 176.54 174.62 1buq h ILE 26 N 0.07 0.57 -0.93 2.60 2.04 0.27 0.28 117.51 122.43 1buq h ILE 26 Ca -0.29 0.00 0.04 0.00 1.00 0.00 0.00 64.86 65.62 1buq h ILE 26 Cb 2.04 0.57 -0.06 0.00 -0.74 0.00 0.00 36.82 38.63 1buq h ILE 26 CO 0.16 0.00 0.60 0.58 0.00 0.00 0.00 178.15 179.48 1buq h VAL 27 N -0.54 1.12 -0.09 1.67 2.07 -0.71 0.24 116.25 120.02 1buq h VAL 27 Ca -0.04 -0.39 0.04 0.00 0.82 0.00 0.00 66.70 67.13 1buq h VAL 27 Cb 0.43 -0.11 -0.05 0.00 -1.52 0.00 0.00 31.29 30.05 1buq h VAL 27 CO 0.06 0.21 -0.19 0.00 0.02 0.00 0.00 177.57 177.66 1buq h ALA 28 N 1.40 -0.17 0.00 1.67 0.00 -0.98 0.26 119.26 121.43 1buq h ALA 28 Ca 0.38 0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.31 1buq h ALA 28 Cb 0.06 0.37 -0.00 0.00 0.00 0.00 0.00 17.79 18.22 1buq h ALA 28 CO -0.14 -0.66 -0.07 1.25 0.00 0.00 0.00 179.25 179.63 1buq h LEU 29 N -0.27 0.00 -9.37 0.00 5.85 0.68 -3.41 115.31 108.80 1buq h LEU 29 Ca 0.09 0.00 -0.55 0.00 0.84 0.00 0.00 57.88 58.26 1buq h LEU 29 Cb 0.39 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.40 1buq h LEU 29 CO -0.25 0.07 0.47 -0.36 -0.34 0.00 0.00 178.44 178.03 1buq s PHE 30 N -4.70 3.56 0.99 1.25 0.08 0.90 -2.41 117.98 117.66 1buq s PHE 30 Ca -0.04 1.59 -0.19 0.00 0.12 0.00 0.00 56.93 58.41 1buq s PHE 30 Cb 0.16 -3.19 -0.01 0.00 -0.57 0.00 0.00 43.02 39.40 1buq s PHE 30 CO 0.63 -0.30 -0.54 0.00 -0.10 0.00 0.00 175.22 174.91 1buq n ALA 31 N 4.32 -3.27 0.31 5.36 0.00 -1.18 -4.72 120.51 121.32 1buq n ALA 31 Ca 0.07 -1.16 0.17 0.00 0.00 0.00 0.00 53.44 52.52 1buq n ALA 31 Cb 0.50 -0.97 0.98 0.00 0.00 0.00 0.00 19.45 19.96 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 -1.77 0.00 -0.22 0.00 5.19 -1.89 -3.12 116.42 114.60 1buq h ASP 32 Ca -0.38 0.00 -0.20 0.00 -0.62 0.00 0.00 57.03 55.83 1buq h ASP 32 Cb 1.13 0.00 -0.30 0.00 0.18 0.00 0.00 39.33 40.34 1buq h ASP 32 CO 0.24 0.00 -0.77 0.47 -3.12 0.00 0.00 179.24 176.06 1buq n ASP 33 N -3.68 0.33 -3.98 6.45 9.92 -1.26 -1.41 116.55 122.92 1buq n ASP 33 Ca -0.03 -2.09 -0.28 0.00 -0.53 0.00 0.00 54.79 51.86 1buq n ASP 33 Cb 0.08 -0.02 0.21 0.00 -0.64 0.00 0.00 41.12 40.76 1buq n ASP 33 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1buq n ALA 34 N -0.81 -3.43 -2.47 2.24 0.00 -1.18 -3.57 120.51 111.29 1buq n ALA 34 Ca -0.04 -1.37 -0.33 0.00 0.00 0.00 0.00 53.44 51.71 1buq n ALA 34 Cb 0.85 -1.50 -0.13 0.00 0.00 0.00 0.00 19.45 18.67 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 -2.21 2.99 0.44 0.00 -4.23 0.32 -1.43 115.64 111.52 1buq s THR 35 Ca 0.57 -0.76 0.07 0.00 -1.18 0.00 0.00 61.69 60.39 1buq s THR 35 Cb -0.14 -2.16 -0.04 0.00 1.34 0.00 0.00 72.50 71.50 1buq s THR 35 CO 0.57 0.59 0.21 -0.69 -0.54 0.00 0.00 174.62 174.76 1buq s VAL 36 N -0.73 2.15 -0.18 2.29 1.01 -1.25 -0.69 120.40 122.99 1buq s VAL 36 Ca 0.11 -1.67 -0.07 0.00 0.00 0.00 0.00 61.98 60.36 1buq s VAL 36 Cb -0.11 -2.82 0.08 0.00 0.00 0.00 0.00 36.38 33.54 1buq s VAL 36 CO 0.00 0.00 0.39 -1.61 0.00 0.00 0.00 175.10 173.89 1buq s GLU 37 N -3.97 0.30 0.00 2.72 2.02 -1.22 -3.95 118.70 114.60 1buq s GLU 37 Ca 0.38 0.96 0.00 0.00 0.02 0.00 0.00 54.97 56.33 1buq s GLU 37 Cb 0.02 0.24 0.00 0.00 0.10 0.00 0.00 34.13 34.49 1buq s GLU 37 CO 0.21 -0.25 0.00 -3.47 0.02 0.00 0.00 175.26 171.78 1buq n ASP 38 N 5.26 0.00 0.00 -0.19 2.03 -1.26 -3.45 116.55 118.94 1buq n ASP 38 Ca -0.10 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.21 1buq n ASP 38 Cb 0.50 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.90 1buq n ASP 38 CO 0.00 0.00 0.00 -0.81 -1.92 0.00 0.00 177.20 174.47 1buq n PRO 39 N -0.37 0.00 -3.09 -0.67 -0.04 -1.26 -4.15 135.00 125.43 1buq n PRO 39 Ca 0.00 0.00 -0.19 0.00 -0.04 0.00 0.00 63.50 63.27 1buq n PRO 39 Cb 0.00 -0.27 -0.04 0.00 -0.04 0.00 0.00 33.50 33.15 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 -0.31 -0.58 0.00 0.52 0.24 -1.26 -4.79 118.33 112.14 1buq n VAL 40 Ca 0.00 -2.93 0.00 0.00 -2.04 0.00 0.00 64.34 59.37 1buq n VAL 40 Cb 0.00 -0.75 0.00 0.00 -1.47 0.00 0.00 33.84 31.62 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 2.01 0.09 0.00 7.63 0.00 -1.26 -5.11 105.19 108.55 1buq n GLY 41 Ca 0.20 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.22 1buq n GLY 41 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1buq n SER 42 N 0.00 0.00 -3.78 1.61 2.88 -1.26 -5.10 113.62 107.96 1buq n SER 42 Ca 0.00 0.00 -0.17 0.00 -1.33 0.00 0.00 58.87 57.37 1buq n SER 42 Cb 0.00 0.00 -0.16 0.00 -0.75 0.00 0.00 64.21 63.30 1buq n SER 42 CO 0.00 0.00 0.00 -1.83 -1.23 0.00 0.00 175.04 171.98 1buq s GLU 43 N 3.54 0.17 0.80 -1.46 4.04 -1.26 -4.95 118.70 119.58 1buq s GLU 43 Ca 0.00 0.15 -0.13 0.00 0.04 0.00 0.00 54.97 55.02 1buq s GLU 43 Cb 0.00 -0.43 0.21 0.00 0.02 0.00 0.00 34.13 33.92 1buq s GLU 43 CO 0.00 -0.17 0.52 -0.35 -1.84 0.00 0.00 175.26 173.42 1buq n PRO 44 N 4.33 -3.29 -3.32 -4.83 -0.04 -1.26 -4.72 135.00 121.86 1buq n PRO 44 Ca -0.24 -0.87 -0.11 0.00 -0.04 0.00 0.00 63.50 62.25 1buq n PRO 44 Cb 0.50 -1.04 -0.07 0.00 -0.04 0.00 0.00 33.50 32.86 1buq n PRO 44 CO 0.00 0.00 0.00 1.03 -0.04 0.00 0.00 175.50 176.49 1buq s ARG 45 N -4.23 0.39 0.64 0.54 1.81 -1.25 -4.98 118.95 111.86 1buq s ARG 45 Ca 0.38 0.09 -0.02 0.00 -1.72 0.00 0.00 55.73 54.47 1buq s ARG 45 Cb -0.06 -0.38 0.06 0.00 -0.45 0.00 0.00 34.95 34.12 1buq s ARG 45 CO 0.32 -1.02 0.90 -1.54 -0.68 0.00 0.00 175.30 173.28 1buq s SER 46 N 2.51 4.92 0.00 0.23 1.04 -1.26 -2.34 113.70 118.80 1buq s SER 46 Ca 0.10 0.07 0.00 0.00 0.48 0.00 0.00 55.95 56.60 1buq s SER 46 Cb -0.13 -0.77 0.00 0.00 0.10 0.00 0.00 66.02 65.22 1buq s SER 46 CO -0.30 -1.45 0.00 0.61 0.98 0.00 0.00 173.24 173.08 1buq n GLY 47 N -2.64 1.17 0.29 7.32 0.00 -0.51 -3.75 105.19 107.07 1buq n GLY 47 Ca 0.09 -1.72 -0.04 0.00 0.00 0.00 0.00 46.02 44.35 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 1.23 -0.20 2.61 2.02 -1.49 0.77 112.91 117.86 1buq h THR 48 Ca 0.00 -0.93 -0.11 0.00 0.77 0.00 0.00 66.41 66.14 1buq h THR 48 Cb 0.00 0.82 -0.00 0.00 -1.74 0.00 0.00 68.15 67.23 1buq h THR 48 CO 0.00 0.33 -0.30 0.00 0.37 0.00 0.00 175.52 175.93 1buq h ALA 49 N 1.30 0.30 0.20 6.16 0.00 -1.85 -2.51 119.26 122.86 1buq h ALA 49 Ca 0.15 -0.41 -0.01 0.00 0.00 0.00 0.00 54.91 54.64 1buq h ALA 49 Cb 0.40 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.13 1buq h ALA 49 CO 0.01 0.32 -0.10 0.00 0.00 0.00 0.00 179.25 179.48 1buq h ALA 50 N 0.61 -0.27 -1.18 0.00 0.00 -1.59 0.20 119.26 117.02 1buq h ALA 50 Ca 0.02 -0.16 0.38 0.00 0.00 0.00 0.00 54.91 55.15 1buq h ALA 50 Cb 0.88 0.11 -0.13 0.00 0.00 0.00 0.00 17.79 18.64 1buq h ALA 50 CO 0.07 -0.29 0.74 0.82 0.00 0.00 0.00 179.25 180.59 1buq h ILE 51 N -0.99 0.22 0.00 0.00 2.04 0.96 0.95 117.51 120.69 1buq h ILE 51 Ca -0.03 -0.06 0.00 0.00 1.00 0.00 0.00 64.86 65.77 1buq h ILE 51 Cb 0.42 0.02 0.00 0.00 -0.74 0.00 0.00 36.82 36.52 1buq h ILE 51 CO 0.05 0.03 -0.04 -0.09 0.00 0.00 0.00 178.15 178.10 1buq h ARG 52 N 0.18 0.00 -1.30 2.37 2.43 -1.44 -1.00 114.38 115.62 1buq h ARG 52 Ca 0.76 0.00 0.38 0.00 -0.81 0.00 0.00 59.98 60.31 1buq h ARG 52 Cb 2.18 0.00 -0.05 0.00 -0.42 0.00 0.00 29.97 31.68 1buq h ARG 52 CO -0.46 0.00 1.03 1.49 -1.51 0.00 0.00 179.97 180.52 1buq h GLU 53 N -0.64 0.00 0.00 0.20 4.81 0.28 1.36 114.58 120.59 1buq h GLU 53 Ca 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 1buq h GLU 53 Cb 0.04 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.42 1buq h GLU 53 CO 0.00 0.00 0.00 0.34 -0.73 0.00 0.00 179.01 178.62 1buq n PHE 54 N -3.91 0.00 -0.09 0.92 7.35 0.32 -2.17 117.46 119.89 1buq n PHE 54 Ca 0.29 0.00 0.26 0.00 -0.76 0.00 0.00 57.45 57.23 1buq n PHE 54 Cb 1.44 -0.43 0.61 0.00 0.35 0.00 0.00 39.48 41.46 1buq n PHE 54 CO 0.00 0.00 0.00 0.35 -0.76 0.00 0.00 176.76 176.35 1buq h PHE 55 N 0.00 0.00 -0.08 -5.13 3.04 -0.27 0.89 116.94 115.39 1buq h PHE 55 Ca 0.00 0.00 -0.05 0.00 3.98 0.00 0.00 57.97 61.90 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 -0.15 0.00 -2.02 0.00 0.00 178.31 176.14 1buq h ALA 56 N 1.05 0.13 -0.32 2.41 0.00 0.17 -1.81 119.26 120.89 1buq h ALA 56 Ca 0.37 -0.35 0.07 0.00 0.00 0.00 0.00 54.91 55.00 1buq h ALA 56 Cb 2.04 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 19.79 1buq h ALA 56 CO -0.00 0.03 0.22 -0.97 0.00 0.00 0.00 179.25 178.53 1buq h ASN 57 N -0.21 0.09 -0.20 0.00 -0.73 0.13 -0.15 115.58 114.52 1buq h ASN 57 Ca 0.00 0.00 -0.19 0.00 1.87 0.00 0.00 56.30 57.98 1buq h ASN 57 Cb 0.73 -0.02 0.01 0.00 0.27 0.00 0.00 38.32 39.30 1buq h ASN 57 CO 0.03 0.06 -0.63 -1.28 -0.37 0.00 0.00 177.43 175.25 1buq h SER 58 N 0.10 0.89 0.46 1.15 0.87 -1.12 -2.83 113.55 113.08 1buq h SER 58 Ca 0.15 -0.59 -0.01 0.00 -1.23 0.00 0.00 61.79 60.10 1buq h SER 58 Cb 0.45 -0.26 -0.00 0.00 -0.44 0.00 0.00 62.40 62.14 1buq h SER 58 CO -0.02 1.33 -0.05 0.25 -0.53 0.00 0.00 176.83 177.81 1buq h LEU 59 N 0.50 0.00 -1.78 2.23 5.85 -0.19 -2.53 115.31 119.39 1buq h LEU 59 Ca -0.02 0.00 0.27 0.00 0.84 0.00 0.00 57.88 58.97 1buq h LEU 59 Cb 1.25 0.00 -0.04 0.00 0.37 0.00 0.00 40.66 42.24 1buq h LEU 59 CO 0.13 0.05 0.83 0.11 -0.34 0.00 0.00 178.44 179.23 1buq h LYS 60 N 0.00 0.00 -5.52 1.25 1.57 -1.01 -3.31 116.57 109.55 1buq h LYS 60 Ca -0.00 0.00 -0.64 0.00 -1.87 0.00 0.00 60.65 58.14 1buq h LYS 60 Cb 0.29 0.00 -0.14 0.00 0.08 0.00 0.00 32.23 32.46 1buq h LYS 60 CO 0.01 0.00 0.29 -1.17 -0.57 0.00 0.00 179.45 178.00 1buq s LEU 61 N -7.59 4.44 -0.21 2.94 0.20 -0.95 -5.00 118.68 112.51 1buq s LEU 61 Ca -0.04 -0.43 -0.29 0.00 0.69 0.00 0.00 54.13 54.06 1buq s LEU 61 Cb 0.19 -2.75 -0.02 0.00 -0.43 0.00 0.00 46.19 43.18 1buq s LEU 61 CO 0.65 -0.97 1.53 -2.16 -0.29 0.00 0.00 176.35 175.11 1buq s PRO 62 N 3.21 3.91 0.04 0.98 0.04 -1.25 -4.96 135.00 136.97 1buq s PRO 62 Ca 0.25 1.66 -0.00 0.00 0.04 0.00 0.00 61.00 62.94 1buq s PRO 62 Cb -0.14 -3.98 0.00 0.00 0.04 0.00 0.00 34.50 30.42 1buq s PRO 62 CO 0.18 -1.15 0.06 1.47 0.04 0.00 0.00 177.00 177.61 1buq n LEU 63 N 7.96 0.00 -4.30 -3.56 -0.00 -1.26 -4.53 117.00 111.31 1buq n LEU 63 Ca 0.17 -0.33 -0.33 0.00 -0.00 0.00 0.00 56.01 55.52 1buq n LEU 63 Cb 0.45 0.32 -0.15 0.00 -0.00 0.00 0.00 43.42 44.04 1buq n LEU 63 CO 0.63 -0.08 -0.47 0.00 -0.00 0.00 0.00 177.39 177.47 1buq s ALA 64 N -1.62 2.53 -0.22 1.47 0.00 -1.21 -4.92 121.76 117.78 1buq s ALA 64 Ca 0.03 -1.00 -0.07 0.00 0.00 0.00 0.00 51.96 50.92 1buq s ALA 64 Cb -0.00 -1.22 -0.03 0.00 0.00 0.00 0.00 23.12 21.86 1buq s ALA 64 CO 0.02 0.05 0.07 0.08 0.00 0.00 0.00 175.76 175.98 1buq s VAL 65 N 0.68 4.46 -0.30 0.00 1.01 -1.26 -2.89 120.40 122.10 1buq s VAL 65 Ca -0.07 -0.13 0.01 0.00 0.00 0.00 0.00 61.98 61.79 1buq s VAL 65 Cb -0.16 -3.06 0.15 0.00 0.00 0.00 0.00 36.38 33.32 1buq s VAL 65 CO 0.02 0.38 0.37 -0.70 0.00 0.00 0.00 175.10 175.17 1buq s GLU 66 N 1.18 0.42 1.02 2.72 2.56 -1.24 -4.69 118.70 120.67 1buq s GLU 66 Ca 0.04 -0.08 -0.23 0.00 0.00 0.00 0.00 54.97 54.71 1buq s GLU 66 Cb -0.14 -0.46 -0.06 0.00 2.00 0.00 0.00 34.13 35.47 1buq s GLU 66 CO 0.03 -1.06 -0.84 1.28 -0.56 0.00 0.00 175.26 174.12 1buq n LEU 67 N 5.20 -2.64 0.00 2.70 4.32 -1.26 -3.85 117.00 121.47 1buq n LEU 67 Ca 0.01 -0.07 0.00 0.00 -0.02 0.00 0.00 56.01 55.93 1buq n LEU 67 Cb 0.48 -0.68 0.00 0.00 -1.62 0.00 0.00 43.42 41.61 1buq n LEU 67 CO -0.00 -2.72 0.00 0.35 -1.22 0.00 0.00 177.39 173.80 1buq n THR 68 N -3.87 0.00 0.00 -5.08 -2.24 -1.26 -4.80 114.28 97.03 1buq n THR 68 Ca -0.01 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.77 1buq n THR 68 Cb 0.66 -0.18 0.00 0.00 -2.10 0.00 0.00 70.33 68.71 1buq n THR 68 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1buq n GLN 69 N -0.67 2.25 -4.44 -0.78 10.64 -1.26 -4.95 117.38 118.17 1buq n GLN 69 Ca 0.00 0.00 -0.34 0.00 -1.83 0.00 0.00 57.00 54.83 1buq n GLN 69 Cb 0.00 0.00 -0.12 0.00 -0.86 0.00 0.00 30.24 29.26 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 0.00 3.47 0.62 2.61 2.12 -1.26 -5.07 118.70 121.18 1buq s GLU 70 Ca 0.00 -0.51 -0.19 0.00 0.36 0.00 0.00 54.97 54.63 1buq s GLU 70 Cb 0.00 -2.85 -0.03 0.00 0.26 0.00 0.00 34.13 31.51 1buq s GLU 70 CO 0.00 0.35 1.13 0.28 -0.54 0.00 0.00 175.26 176.48 1buq n VAL 71 N 3.20 4.23 -4.82 3.70 0.31 -1.26 -4.85 118.33 118.83 1buq n VAL 71 Ca -0.18 -0.50 -0.33 0.00 -0.01 0.00 0.00 64.34 63.33 1buq n VAL 71 Cb 0.53 -1.33 -0.14 0.00 -0.91 0.00 0.00 33.84 31.99 1buq n VAL 71 CO 0.00 0.00 0.00 -0.60 -1.32 0.00 0.00 176.83 174.91 1buq s ARG 72 N -3.01 3.12 -0.22 5.55 6.06 0.31 -4.98 118.95 125.77 1buq s ARG 72 Ca 0.78 -0.69 -0.04 0.00 -2.50 0.00 0.00 55.73 53.28 1buq s ARG 72 Cb -0.40 -2.55 0.12 0.00 0.06 0.00 0.00 34.95 32.18 1buq s ARG 72 CO 0.44 0.33 0.35 0.00 -2.50 0.00 0.00 175.30 173.93 1buq s ALA 73 N 0.03 -0.94 0.13 6.12 0.00 -1.26 0.18 121.76 126.03 1buq s ALA 73 Ca -0.05 0.89 0.04 0.00 0.00 0.00 0.00 51.96 52.85 1buq s ALA 73 Cb -0.14 -1.53 -0.04 0.00 0.00 0.00 0.00 23.12 21.41 1buq s ALA 73 CO 0.04 -1.14 -0.10 0.08 0.00 0.00 0.00 175.76 174.64 1buq s VAL 74 N 2.51 1.13 0.00 0.00 1.01 -1.18 -4.77 120.40 119.10 1buq s VAL 74 Ca 0.09 -1.95 0.00 0.00 0.00 0.00 0.00 61.98 60.12 1buq s VAL 74 Cb -0.15 -1.73 0.00 0.00 0.00 0.00 0.00 36.38 34.50 1buq s VAL 74 CO -0.14 -0.69 0.00 0.00 0.00 0.00 0.00 175.10 174.27 1buq n ALA 75 N 0.00 0.00 0.13 5.51 0.00 -1.26 -2.54 120.51 122.36 1buq n ALA 75 Ca -0.12 0.00 0.04 0.00 0.00 0.00 0.00 53.44 53.36 1buq n ALA 75 Cb 0.60 0.00 0.03 0.00 0.00 0.00 0.00 19.45 20.07 1buq n ALA 75 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 177.50 176.59 1buq h ASN 76 N 3.97 0.00 -1.47 0.00 -0.26 -1.93 -3.46 115.58 112.42 1buq h ASN 76 Ca 0.00 0.00 0.00 0.00 -0.56 0.00 0.00 56.30 55.74 1buq h ASN 76 Cb 0.00 0.00 0.00 0.00 -1.06 0.00 0.00 38.32 37.26 1buq h ASN 76 CO 0.00 0.41 0.00 -0.62 -1.06 0.00 0.00 177.43 176.16 1buq n GLU 77 N -3.12 1.63 -3.58 0.81 1.02 -1.05 -1.72 120.64 114.63 1buq n GLU 77 Ca 0.00 0.00 0.03 0.00 -0.02 0.00 0.00 57.16 57.17 1buq n GLU 77 Cb 0.71 0.00 -0.00 0.00 -0.02 0.00 0.00 31.44 32.13 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 -3.01 -2.40 -0.14 0.62 0.00 0.24 -3.08 121.76 113.98 1buq s ALA 78 Ca 0.00 0.98 -0.11 0.00 0.00 0.00 0.00 51.96 52.83 1buq s ALA 78 Cb 0.00 0.21 0.04 0.00 0.00 0.00 0.00 23.12 23.37 1buq s ALA 78 CO 0.00 -1.01 0.37 0.00 0.00 0.00 0.00 175.76 175.12 1buq s ALA 79 N -2.15 -0.91 0.13 0.00 0.00 0.48 0.21 121.76 119.53 1buq s ALA 79 Ca 0.14 1.17 -0.12 0.00 0.00 0.00 0.00 51.96 53.15 1buq s ALA 79 Cb 0.06 -0.69 0.01 0.00 0.00 0.00 0.00 23.12 22.50 1buq s ALA 79 CO -0.06 -0.20 0.31 -0.59 0.00 0.00 0.00 175.76 175.22 1buq s PHE 80 N 0.63 0.11 0.11 0.00 -0.71 0.12 0.11 117.98 118.36 1buq s PHE 80 Ca -0.04 -0.49 0.02 0.00 -1.04 0.00 0.00 56.93 55.39 1buq s PHE 80 Cb -0.05 0.07 -0.01 0.00 -1.21 0.00 0.00 43.02 41.83 1buq s PHE 80 CO -0.04 -0.68 0.07 0.00 -1.34 0.00 0.00 175.22 173.23 1buq n ALA 81 N -0.18 0.21 0.00 1.99 0.00 -1.26 0.24 120.51 121.50 1buq n ALA 81 Ca -0.12 -0.62 0.00 0.00 0.00 0.00 0.00 53.44 52.70 1buq n ALA 81 Cb 0.63 0.47 0.00 0.00 0.00 0.00 0.00 19.45 20.55 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 -0.23 0.00 -4.34 0.00 1.16 -1.11 -4.48 117.46 108.46 1buq n PHE 82 Ca 0.01 0.00 -0.18 0.00 -1.87 0.00 0.00 57.45 55.41 1buq n PHE 82 Cb 0.19 0.00 -0.15 0.00 -1.61 0.00 0.00 39.48 37.91 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 0.69 -0.31 1.97 -4.23 -1.25 -3.41 115.64 106.10 1buq s THR 83 Ca 0.00 -0.40 -0.07 0.00 -1.18 0.00 0.00 61.69 60.03 1buq s THR 83 Cb 0.00 -0.58 0.02 0.00 1.34 0.00 0.00 72.50 73.27 1buq s THR 83 CO 0.00 0.17 0.10 -0.69 -0.54 0.00 0.00 174.62 173.67 1buq s VAL 84 N -0.25 4.03 -0.84 2.29 1.01 -0.93 -3.66 120.40 122.06 1buq s VAL 84 Ca 0.03 -0.79 -0.05 0.00 0.00 0.00 0.00 61.98 61.17 1buq s VAL 84 Cb -0.04 -3.14 0.21 0.00 0.00 0.00 0.00 36.38 33.42 1buq s VAL 84 CO -0.00 -0.01 0.72 -0.94 0.00 0.00 0.00 175.10 174.87 1buq s SER 85 N 1.49 6.07 0.70 3.32 1.04 -1.14 0.97 113.70 126.15 1buq s SER 85 Ca 0.02 -3.30 0.01 0.00 0.48 0.00 0.00 55.95 53.16 1buq s SER 85 Cb -0.18 -1.98 0.13 0.00 0.10 0.00 0.00 66.02 64.09 1buq s SER 85 CO 0.03 -0.31 0.92 2.22 0.98 0.00 0.00 173.24 177.08 1buq n PHE 86 N 2.95 -2.86 -4.21 5.02 -1.74 -0.16 -3.35 117.46 113.12 1buq n PHE 86 Ca 0.17 -1.73 -0.30 0.00 -0.56 0.00 0.00 57.45 55.03 1buq n PHE 86 Cb 0.39 -0.67 -0.09 0.00 1.52 0.00 0.00 39.48 40.63 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 -4.90 2.30 -0.35 3.97 2.12 -1.26 -1.40 118.70 119.18 1buq s GLU 87 Ca 0.62 -0.94 -0.02 0.00 0.36 0.00 0.00 54.97 54.99 1buq s GLU 87 Cb -0.04 -2.40 0.08 0.00 0.26 0.00 0.00 34.13 32.03 1buq s GLU 87 CO 0.41 0.52 0.10 -0.06 -0.54 0.00 0.00 175.26 175.69 1buq s PHE 88 N -1.24 3.44 0.00 5.30 0.08 0.38 -4.71 117.98 121.23 1buq s PHE 88 Ca 0.23 -2.17 0.00 0.00 0.12 0.00 0.00 56.93 55.11 1buq s PHE 88 Cb -0.11 -2.65 0.00 0.00 -0.57 0.00 0.00 43.02 39.68 1buq s PHE 88 CO 0.15 -0.88 0.00 0.00 -0.10 0.00 0.00 175.22 174.39 1buq n GLN 89 N 4.59 0.00 -0.10 0.44 10.64 -1.26 0.13 117.38 131.82 1buq n GLN 89 Ca -0.07 0.00 -0.10 0.00 -1.83 0.00 0.00 57.00 54.99 1buq n GLN 89 Cb 0.42 0.00 -0.14 0.00 -0.86 0.00 0.00 30.24 29.67 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 0.00 -0.80 3.30 2.61 0.00 -1.26 -4.99 105.19 104.05 1buq n GLY 90 Ca 0.00 -0.28 -0.21 0.00 0.00 0.00 0.00 46.02 45.53 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 -2.77 -0.21 -4.74 1.61 1.74 0.34 -5.11 116.66 107.52 1buq n ARG 91 Ca -0.32 -2.21 -0.24 0.00 -0.77 0.00 0.00 57.85 54.31 1buq n ARG 91 Cb 1.07 -0.68 -0.15 0.00 -1.02 0.00 0.00 32.46 31.68 1buq n ARG 91 CO 0.00 0.00 0.00 -1.59 -1.52 0.00 0.00 177.63 174.52 1buq s LYS 92 N -4.85 1.30 0.22 5.56 0.00 -1.26 0.14 119.74 120.86 1buq s LYS 92 Ca 0.58 -0.61 0.09 0.00 0.00 0.00 0.00 55.97 56.02 1buq s LYS 92 Cb -0.03 -1.27 -0.05 0.00 0.00 0.00 0.00 37.83 36.48 1buq s LYS 92 CO 0.39 0.35 -0.16 0.95 0.00 0.00 0.00 175.35 176.87 1buq s THR 93 N -0.43 1.96 0.28 3.79 -4.23 -0.49 -4.25 115.64 112.25 1buq s THR 93 Ca 0.06 -2.26 0.03 0.00 -1.18 0.00 0.00 61.69 58.35 1buq s THR 93 Cb -0.07 -2.11 -0.04 0.00 1.34 0.00 0.00 72.50 71.63 1buq s THR 93 CO -0.00 -0.53 0.20 0.54 -0.54 0.00 0.00 174.62 174.29 1buq s VAL 94 N -2.80 0.05 0.11 2.29 0.11 -1.25 -0.99 120.40 117.92 1buq s VAL 94 Ca 0.24 -2.00 -0.04 0.00 -2.93 0.00 0.00 61.98 57.25 1buq s VAL 94 Cb -0.02 -2.50 -0.03 0.00 -1.53 0.00 0.00 36.38 32.30 1buq s VAL 94 CO 0.09 0.00 0.11 -0.69 -3.33 0.00 0.00 175.10 171.28 1buq s VAL 95 N -3.75 0.13 -0.42 2.04 1.01 0.27 0.14 120.40 119.83 1buq s VAL 95 Ca 0.39 -1.64 0.08 0.00 0.00 0.00 0.00 61.98 60.81 1buq s VAL 95 Cb 0.05 -1.75 0.24 0.00 0.00 0.00 0.00 36.38 34.92 1buq s VAL 95 CO 0.20 -0.59 0.53 0.00 0.00 0.00 0.00 175.10 175.24 1buq n ALA 96 N -0.07 2.62 -2.03 5.51 0.00 0.24 -2.19 120.51 124.60 1buq n ALA 96 Ca -0.10 -3.52 -0.21 0.00 0.00 0.00 0.00 53.44 49.62 1buq n ALA 96 Cb 0.63 -0.82 0.08 0.00 0.00 0.00 0.00 19.45 19.34 1buq n ALA 96 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 1buq s PRO 97 N -1.23 2.07 0.04 0.00 0.04 -1.22 -4.80 135.00 129.90 1buq s PRO 97 Ca 0.35 -1.55 -0.03 0.00 0.04 0.00 0.00 61.00 59.81 1buq s PRO 97 Cb 0.16 -2.55 -0.02 0.00 0.04 0.00 0.00 34.50 32.13 1buq s PRO 97 CO -0.11 -1.09 0.04 0.42 0.04 0.00 0.00 177.00 176.31 1buq s ILE 98 N -2.83 0.16 0.16 0.56 1.09 -0.94 -2.73 121.20 116.67 1buq s ILE 98 Ca 0.64 -1.32 0.05 0.00 -1.10 0.00 0.00 60.65 58.92 1buq s ILE 98 Cb -0.05 -1.04 -0.04 0.00 -1.06 0.00 0.00 42.46 40.26 1buq s ILE 98 CO 0.41 -0.73 -0.12 -0.62 -0.10 0.00 0.00 174.94 173.79 1buq s ASP 99 N -2.35 2.00 0.43 3.58 -1.08 0.65 -1.29 116.67 118.61 1buq s ASP 99 Ca -0.02 -1.00 0.07 0.00 -0.52 0.00 0.00 52.55 51.09 1buq s ASP 99 Cb 0.01 -0.05 -0.03 0.00 -1.46 0.00 0.00 42.92 41.40 1buq s ASP 99 CO -0.06 -0.28 0.30 -2.28 0.52 0.00 0.00 175.17 173.37 1buq s HIS 100 N -3.14 2.58 -0.02 -5.34 5.65 0.32 0.16 115.29 115.50 1buq s HIS 100 Ca 0.17 -0.56 -0.01 0.00 0.25 0.00 0.00 55.06 54.92 1buq s HIS 100 Cb 0.01 -2.07 0.01 0.00 -1.18 0.00 0.00 32.58 29.36 1buq s HIS 100 CO 0.02 -0.03 0.04 -0.06 -0.65 0.00 0.00 174.74 174.06 1buq s PHE 101 N -2.55 -0.03 -0.22 3.88 0.08 0.57 -3.58 117.98 116.14 1buq s PHE 101 Ca 0.44 0.14 -0.01 0.00 0.12 0.00 0.00 56.93 57.61 1buq s PHE 101 Cb -0.00 -0.07 0.06 0.00 -0.57 0.00 0.00 43.02 42.44 1buq s PHE 101 CO 0.25 -0.05 0.01 0.50 -0.10 0.00 0.00 175.22 175.83 1buq s ARG 102 N 0.45 0.99 0.43 0.44 3.52 0.50 0.80 118.95 126.07 1buq s ARG 102 Ca -0.04 -0.67 0.04 0.00 -0.13 0.00 0.00 55.73 54.93 1buq s ARG 102 Cb -0.05 -2.27 0.04 0.00 -1.56 0.00 0.00 34.95 31.11 1buq s ARG 102 CO -0.01 -0.66 0.36 1.19 -0.81 0.00 0.00 175.30 175.37 1buq n PHE 103 N 4.90 -1.03 0.08 5.12 3.72 -0.70 0.68 117.46 130.23 1buq n PHE 103 Ca -0.09 -1.77 0.08 0.00 -0.05 0.00 0.00 57.45 55.62 1buq n PHE 103 Cb 0.46 -0.36 0.16 0.00 -0.94 0.00 0.00 39.48 38.80 1buq n PHE 103 CO 0.00 0.00 0.00 0.27 -0.05 0.00 0.00 176.76 176.98 1buq n ASN 104 N -1.96 2.96 0.00 4.37 0.23 -1.26 -4.60 115.26 115.01 1buq n ASN 104 Ca 0.00 -1.88 0.00 0.00 -0.53 0.00 0.00 54.58 52.18 1buq n ASN 104 Cb 0.48 -0.21 0.00 0.00 -2.08 0.00 0.00 39.78 37.97 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 0.93 0.57 0.00 4.83 0.00 -1.26 -4.74 105.19 105.52 1buq n GLY 105 Ca 0.14 -0.06 0.00 0.00 0.00 0.00 0.00 46.02 46.10 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 -2.55 4.61 0.00 -1.26 -4.97 120.51 116.35 1buq n ALA 106 Ca 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 53.44 53.28 1buq n ALA 106 Cb 0.00 0.00 0.02 0.00 0.00 0.00 0.00 19.45 19.47 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 3.71 5.53 0.00 0.00 -1.26 -5.10 105.19 108.07 1buq n GLY 107 Ca 0.00 -1.95 0.00 0.00 0.00 0.00 0.00 46.02 44.07 1buq n GLY 107 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1buq n LYS 108 N -0.35 0.00 -2.59 1.61 4.76 -1.26 -4.84 118.16 115.49 1buq n LYS 108 Ca 0.23 0.00 -0.24 0.00 -2.87 0.00 0.00 58.31 55.43 1buq n LYS 108 Cb 0.78 0.00 0.03 0.00 -1.84 0.00 0.00 35.03 34.00 1buq n LYS 108 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 1buq s VAL 109 N 0.00 3.25 0.28 -0.18 1.01 -1.01 -4.19 120.40 119.55 1buq s VAL 109 Ca 0.00 -0.35 0.00 0.00 0.00 0.00 0.00 61.98 61.63 1buq s VAL 109 Cb 0.00 -3.26 0.00 0.00 0.00 0.00 0.00 36.38 33.12 1buq s VAL 109 CO 0.00 -0.23 0.00 0.52 0.00 0.00 0.00 175.10 175.39 1buq n VAL 110 N -2.44 0.11 -4.14 2.92 0.31 0.70 -3.07 118.33 112.71 1buq n VAL 110 Ca 0.05 0.04 -0.09 0.00 -0.01 0.00 0.00 64.34 64.33 1buq n VAL 110 Cb 0.59 -0.60 -0.10 0.00 -0.91 0.00 0.00 33.84 32.82 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 -5.09 0.44 0.04 4.52 0.01 0.21 0.12 113.70 113.95 1buq s SER 111 Ca 0.00 -1.14 -0.08 0.00 1.31 0.00 0.00 55.95 56.05 1buq s SER 111 Cb 0.00 0.25 -0.00 0.00 0.21 0.00 0.00 66.02 66.48 1buq s SER 111 CO 0.00 -0.67 0.15 -0.32 0.41 0.00 0.00 173.24 172.81 1buq s MET 112 N -4.00 0.66 -0.20 12.44 1.75 0.13 0.19 119.30 130.28 1buq s MET 112 Ca 0.18 -0.72 -0.04 0.00 -1.25 0.00 0.00 55.69 53.86 1buq s MET 112 Cb 0.08 0.27 0.08 0.00 2.84 0.00 0.00 34.83 38.09 1buq s MET 112 CO -0.02 -0.18 0.13 1.03 -0.65 0.00 0.00 175.02 175.33 1buq s ARG 113 N -2.72 0.12 0.21 4.11 1.81 -1.23 -3.46 118.95 117.78 1buq s ARG 113 Ca -0.04 -0.09 -0.12 0.00 -1.72 0.00 0.00 55.73 53.76 1buq s ARG 113 Cb -0.00 -1.56 -0.07 0.00 -0.45 0.00 0.00 34.95 32.86 1buq s ARG 113 CO -0.05 -0.73 0.58 0.00 -0.68 0.00 0.00 175.30 174.42 1buq s ALA 114 N 2.18 3.54 -0.00 2.13 0.00 -1.22 0.12 121.76 128.50 1buq s ALA 114 Ca 0.04 -0.17 0.01 0.00 0.00 0.00 0.00 51.96 51.85 1buq s ALA 114 Cb -0.16 -2.52 -0.00 0.00 0.00 0.00 0.00 23.12 20.44 1buq s ALA 114 CO -0.15 0.46 -0.05 -1.17 0.00 0.00 0.00 175.76 174.86 1buq s LEU 115 N -2.50 2.01 0.00 0.00 0.20 -0.41 -4.86 118.68 113.11 1buq s LEU 115 Ca 0.45 -0.09 0.00 0.00 0.69 0.00 0.00 54.13 55.18 1buq s LEU 115 Cb -0.13 -0.24 0.00 0.00 -0.43 0.00 0.00 46.19 45.39 1buq s LEU 115 CO 0.20 0.06 0.00 2.22 -0.29 0.00 0.00 176.35 178.54 1buq n PHE 116 N 2.97 0.00 0.00 5.38 -1.74 -1.26 -2.22 117.46 120.58 1buq n PHE 116 Ca -0.13 0.00 0.00 0.00 -0.56 0.00 0.00 57.45 56.76 1buq n PHE 116 Cb 0.58 0.00 0.00 0.00 1.52 0.00 0.00 39.48 41.58 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 -1.02 0.00 4.97 0.00 -1.26 -4.94 105.19 102.94 1buq n GLY 117 Ca 0.00 -1.10 0.10 0.00 0.00 0.00 0.00 46.02 45.02 1buq n GLY 117 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1buq n GLU 118 N -0.28 0.43 -0.02 1.61 2.13 -1.26 -2.30 120.64 120.95 1buq n GLU 118 Ca 0.00 0.06 -0.07 0.00 0.66 0.00 0.00 57.16 57.81 1buq n GLU 118 Cb 0.00 -1.50 -0.13 0.00 0.27 0.00 0.00 31.44 30.08 1buq n GLU 118 CO 0.00 0.00 0.00 1.17 -0.41 0.00 0.00 177.13 177.89 1buq n LYS 119 N -1.16 0.63 -0.31 5.31 4.81 -1.26 -3.81 118.16 122.37 1buq n LYS 119 Ca 0.12 0.25 0.04 0.00 -0.87 0.00 0.00 58.31 57.85 1buq n LYS 119 Cb 0.12 -1.77 0.17 0.00 0.02 0.00 0.00 35.03 33.56 1buq n LYS 119 CO 0.00 0.00 0.00 -1.71 1.17 0.00 0.00 177.40 176.86 1buq n ASN 120 N -2.98 2.57 -1.61 3.14 4.05 -0.97 -4.85 115.26 114.61 1buq n ASN 120 Ca -0.17 -2.25 0.00 0.00 0.45 0.00 0.00 54.58 52.61 1buq n ASN 120 Cb 1.02 -0.44 0.00 0.00 1.23 0.00 0.00 39.78 41.59 1buq n ASN 120 CO 0.00 0.00 0.00 -0.38 -3.05 0.00 0.00 177.26 173.83 1buq n ILE 121 N 0.36 0.00 -3.71 -1.44 2.08 -1.24 0.81 119.36 116.22 1buq n ILE 121 Ca 0.12 0.00 -0.13 0.00 0.56 0.00 0.00 62.75 63.30 1buq n ILE 121 Cb 0.51 -1.50 -0.07 0.00 -0.75 0.00 0.00 39.64 37.83 1buq n ILE 121 CO 0.00 0.00 0.00 -2.28 0.56 0.00 0.00 176.55 174.83 1buq s HIS 122 N 0.79 -0.21 -0.23 1.39 2.46 0.12 -4.47 115.29 115.13 1buq s HIS 122 Ca 0.00 0.19 -0.11 0.00 0.47 0.00 0.00 55.06 55.62 1buq s HIS 122 Cb 0.00 0.16 0.09 0.00 -0.13 0.00 0.00 32.58 32.70 1buq s HIS 122 CO 0.00 -0.51 0.54 0.00 -2.47 0.00 0.00 174.74 172.30 1buq s ALA 123 N -2.20 -1.52 0.00 1.58 0.00 -1.26 -3.90 121.76 114.47 1buq s ALA 123 Ca -0.07 1.94 0.00 0.00 0.00 0.00 0.00 51.96 53.83 1buq s ALA 123 Cb -0.02 -1.35 0.00 0.00 0.00 0.00 0.00 23.12 21.75 1buq s ALA 123 CO -0.01 -0.57 0.00 0.41 0.00 0.00 0.00 175.76 175.60 1buq n GLY 124 N 4.82 -0.56 0.94 0.00 0.00 -1.26 -5.05 105.19 104.08 1buq n GLY 124 Ca -0.16 -1.31 0.12 0.00 0.00 0.00 0.00 46.02 44.66 1buq n GLY 124 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32