#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i9b s LYS 3 N 0.00 3.94 0.14 0.54 1.02 -1.26 -4.97 119.74 119.14 3i9b s LYS 3 Ca 0.00 0.62 -0.32 0.00 0.02 0.00 0.00 55.97 56.29 3i9b s LYS 3 Cb 0.00 -3.75 -0.18 0.00 -0.52 0.00 0.00 37.83 33.39 3i9b s LYS 3 CO 0.00 -0.75 0.69 1.17 -0.92 0.00 0.00 175.35 175.54 3i9b n LYS 4 N 6.37 0.00 -3.77 1.68 3.00 -1.26 -4.40 118.16 119.79 3i9b n LYS 4 Ca 0.05 0.00 -0.29 0.00 -0.00 0.00 0.00 58.31 58.07 3i9b n LYS 4 Cb 0.48 -1.16 -0.16 0.00 0.00 0.00 0.00 35.03 34.20 3i9b n LYS 4 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 3i9b s VAL 5 N -0.69 0.90 0.00 3.15 1.01 -1.26 -0.92 120.40 122.59 3i9b s VAL 5 Ca 0.72 -1.15 0.00 0.00 0.00 0.00 0.00 61.98 61.56 3i9b s VAL 5 Cb -1.03 -1.52 0.00 0.00 0.00 0.00 0.00 36.38 33.82 3i9b s VAL 5 CO 0.56 -0.46 0.00 0.18 0.00 0.00 0.00 175.10 175.39 3i9b n LEU 6 N 4.87 0.00 -3.63 3.92 4.32 -0.30 -4.87 117.00 121.31 3i9b n LEU 6 Ca -0.05 0.00 -0.11 0.00 -0.02 0.00 0.00 56.01 55.82 3i9b n LEU 6 Cb 0.44 0.00 -0.05 0.00 -1.62 0.00 0.00 43.42 42.19 3i9b n LEU 6 CO 0.13 -0.17 0.18 -0.89 -1.22 0.00 0.00 177.39 175.41 3i9b s THR 7 N 1.53 0.06 -0.85 -5.08 2.01 -1.26 -1.76 115.64 110.29 3i9b s THR 7 Ca 0.00 -0.51 0.00 0.00 0.31 0.00 0.00 61.69 61.49 3i9b s THR 7 Cb 0.00 -1.10 0.00 0.00 0.01 0.00 0.00 72.50 71.41 3i9b s THR 7 CO 0.00 -0.28 0.00 0.61 -0.69 0.00 0.00 174.62 174.26 3i9b n GLY 8 N -0.04 -1.32 3.44 4.40 0.00 -0.89 -4.19 105.19 106.58 3i9b n GLY 8 Ca -0.17 -0.95 -0.33 0.00 0.00 0.00 0.00 46.02 44.57 3i9b n GLY 8 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3i9b s VAL 9 N -2.59 3.05 -0.55 1.61 1.01 -1.15 -1.14 120.40 120.64 3i9b s VAL 9 Ca 0.00 -0.71 -0.28 0.00 0.00 0.00 0.00 61.98 60.99 3i9b s VAL 9 Cb 0.00 -2.22 0.03 0.00 0.00 0.00 0.00 36.38 34.19 3i9b s VAL 9 CO 0.00 0.57 1.16 -0.69 0.00 0.00 0.00 175.10 176.14 3i9b s VAL 10 N -0.34 4.09 -1.42 2.92 1.01 -0.82 -0.43 120.40 125.41 3i9b s VAL 10 Ca 0.03 0.98 0.16 0.00 0.00 0.00 0.00 61.98 63.16 3i9b s VAL 10 Cb -0.13 -4.68 0.59 0.00 0.00 0.00 0.00 36.38 32.16 3i9b s VAL 10 CO 0.02 -1.22 1.48 1.33 0.00 0.00 0.00 175.10 176.70 3i9b n VAL 11 N 6.71 1.34 -3.63 2.92 0.24 -0.43 -1.54 118.33 123.94 3i9b n VAL 11 Ca 0.09 -0.93 -0.06 0.00 -2.04 0.00 0.00 64.34 61.40 3i9b n VAL 11 Cb 0.49 0.15 -0.06 0.00 -1.47 0.00 0.00 33.84 32.94 3i9b n VAL 11 CO 0.00 0.00 0.00 -0.55 -2.14 0.00 0.00 176.83 174.14 3i9b s SER 12 N -0.87 -0.24 -0.06 -1.34 0.15 -1.26 -4.98 113.70 105.10 3i9b s SER 12 Ca 0.42 0.40 0.19 0.00 0.70 0.00 0.00 55.95 57.66 3i9b s SER 12 Cb 0.26 0.38 0.35 0.00 -1.71 0.00 0.00 66.02 65.29 3i9b s SER 12 CO 0.22 -0.13 1.14 -0.90 1.20 0.00 0.00 173.24 174.78 3i9b n ASP 13 N 1.41 0.53 -1.05 5.45 5.75 -1.26 -2.53 116.55 124.85 3i9b n ASP 13 Ca -0.09 -2.01 -0.02 0.00 -0.01 0.00 0.00 54.79 52.66 3i9b n ASP 13 Cb 0.57 -0.15 0.08 0.00 -1.03 0.00 0.00 41.12 40.59 3i9b n ASP 13 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 3i9b n LYS 14 N 0.13 1.68 -4.31 0.11 5.02 -1.26 -4.84 118.16 114.68 3i9b n LYS 14 Ca -0.02 -0.77 -0.23 0.00 -2.02 0.00 0.00 58.31 55.27 3i9b n LYS 14 Cb 0.99 -1.51 -0.12 0.00 -0.02 0.00 0.00 35.03 34.37 3i9b n LYS 14 CO 0.00 0.00 0.00 -1.64 -0.52 0.00 0.00 177.40 175.24 3i9b s MET 15 N -1.16 1.21 -0.34 1.97 -1.94 -1.26 -5.10 119.30 112.68 3i9b s MET 15 Ca 0.14 -1.29 -0.28 0.00 -1.71 0.00 0.00 55.69 52.55 3i9b s MET 15 Cb 0.11 -1.38 0.02 0.00 2.01 0.00 0.00 34.83 35.59 3i9b s MET 15 CO 0.03 0.30 1.03 -0.65 -0.01 0.00 0.00 175.02 175.72 3i9b s GLN 16 N -2.36 3.98 -1.37 2.03 -0.21 -1.26 -3.72 119.66 116.74 3i9b s GLN 16 Ca 0.11 0.89 -0.04 0.00 0.02 0.00 0.00 55.36 56.34 3i9b s GLN 16 Cb -0.08 -3.77 0.00 0.00 1.00 0.00 0.00 33.01 30.17 3i9b s GLN 16 CO 0.06 -0.94 0.54 1.63 -2.12 0.00 0.00 175.29 174.46 3i9b n LYS 17 N 6.89 -4.35 -3.74 2.91 5.02 -1.26 -5.02 118.16 118.61 3i9b n LYS 17 Ca 0.10 0.81 -0.13 0.00 -2.02 0.00 0.00 58.31 57.06 3i9b n LYS 17 Cb 0.48 -5.44 -0.09 0.00 -0.02 0.00 0.00 35.03 29.95 3i9b n LYS 17 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 3i9b s THR 18 N -3.11 0.03 -0.01 -0.18 2.01 -1.24 -2.81 115.64 110.33 3i9b s THR 18 Ca 0.27 -0.28 -0.00 0.00 0.31 0.00 0.00 61.69 61.99 3i9b s THR 18 Cb -0.12 -0.61 0.01 0.00 0.01 0.00 0.00 72.50 71.79 3i9b s THR 18 CO 0.33 -0.15 0.02 0.68 -0.69 0.00 0.00 174.62 174.81 3i9b s VAL 19 N -0.78 -0.02 -0.28 3.82 -7.23 -1.11 -4.27 120.40 110.54 3i9b s VAL 19 Ca -0.09 0.07 -0.20 0.00 -1.81 0.00 0.00 61.98 59.95 3i9b s VAL 19 Cb -0.04 -0.05 -0.02 0.00 0.56 0.00 0.00 36.38 36.83 3i9b s VAL 19 CO 0.03 0.03 0.62 -0.89 -0.31 0.00 0.00 175.10 174.58 3i9b s THR 20 N 0.34 4.97 -0.09 5.32 2.01 -1.05 -0.53 115.64 126.61 3i9b s THR 20 Ca -0.03 0.99 -0.01 0.00 0.31 0.00 0.00 61.69 62.95 3i9b s THR 20 Cb -0.04 -3.96 -0.03 0.00 0.01 0.00 0.00 72.50 68.48 3i9b s THR 20 CO -0.01 -0.05 -0.01 -0.69 -0.69 0.00 0.00 174.62 173.17 3i9b s VAL 21 N 2.54 4.18 -0.49 3.82 1.01 0.80 -1.31 120.40 130.95 3i9b s VAL 21 Ca 0.25 -0.30 -0.08 0.00 0.00 0.00 0.00 61.98 61.86 3i9b s VAL 21 Cb -0.15 -2.75 0.13 0.00 0.00 0.00 0.00 36.38 33.60 3i9b s VAL 21 CO 0.10 0.60 0.35 -0.22 0.00 0.00 0.00 175.10 175.93 3i9b s LEU 22 N -0.81 5.64 0.08 3.92 2.96 0.43 -1.25 118.68 129.65 3i9b s LEU 22 Ca 0.12 -2.05 -0.21 0.00 -0.22 0.00 0.00 54.13 51.77 3i9b s LEU 22 Cb -0.11 -1.98 -0.07 0.00 0.50 0.00 0.00 46.19 44.53 3i9b s LEU 22 CO 0.02 -0.64 0.64 -0.69 -1.32 0.00 0.00 176.35 174.36 3i9b s VAL 23 N 1.15 4.67 0.34 1.68 1.01 0.07 -2.94 120.40 126.37 3i9b s VAL 23 Ca 0.08 1.38 0.08 0.00 0.00 0.00 0.00 61.98 63.52 3i9b s VAL 23 Cb -0.24 -3.98 -0.04 0.00 0.00 0.00 0.00 36.38 32.11 3i9b s VAL 23 CO -0.02 0.51 0.14 -0.70 0.00 0.00 0.00 175.10 175.03 3i9b s GLU 24 N -0.89 2.38 -0.26 2.72 2.12 -1.26 -1.16 118.70 122.34 3i9b s GLU 24 Ca 0.32 -1.54 -0.15 0.00 0.36 0.00 0.00 54.97 53.96 3i9b s GLU 24 Cb -0.20 -2.18 0.08 0.00 0.26 0.00 0.00 34.13 32.09 3i9b s GLU 24 CO 0.21 0.13 0.64 -0.98 -0.54 0.00 0.00 175.26 174.72 3i9b s ARG 25 N -3.84 0.65 0.06 4.30 1.70 -0.39 -4.97 118.95 116.48 3i9b s ARG 25 Ca 0.37 1.17 0.07 0.00 -0.47 0.00 0.00 55.73 56.87 3i9b s ARG 25 Cb -0.03 0.14 -0.04 0.00 -0.57 0.00 0.00 34.95 34.46 3i9b s ARG 25 CO 0.23 -0.15 -0.16 1.14 -1.08 0.00 0.00 175.30 175.27 3i9b s GLN 26 N 1.66 2.06 0.17 3.89 -2.07 -1.26 -1.68 119.66 122.42 3i9b s GLN 26 Ca -0.10 -1.01 -0.24 0.00 -1.82 0.00 0.00 55.36 52.19 3i9b s GLN 26 Cb -0.06 -2.22 0.06 0.00 -1.09 0.00 0.00 33.01 29.70 3i9b s GLN 26 CO -0.19 0.53 0.81 -0.59 -1.32 0.00 0.00 175.29 174.53 3i9b s PHE 27 N -1.03 -0.26 0.23 9.60 -0.12 -1.03 -4.98 117.98 120.40 3i9b s PHE 27 Ca 0.17 -0.05 -0.30 0.00 -0.05 0.00 0.00 56.93 56.70 3i9b s PHE 27 Cb -0.11 0.63 -0.09 0.00 -0.63 0.00 0.00 43.02 42.83 3i9b s PHE 27 CO 0.08 -0.91 0.98 -2.14 -0.05 0.00 0.00 175.22 173.18 3i9b s PRO 28 N -3.53 4.79 0.63 1.99 0.02 -1.26 -0.81 135.00 136.83 3i9b s PRO 28 Ca 0.09 1.56 -0.18 0.00 0.02 0.00 0.00 61.00 62.49 3i9b s PRO 28 Cb -0.03 -3.27 -0.02 0.00 0.02 0.00 0.00 34.50 31.21 3i9b s PRO 28 CO -0.01 0.42 1.21 -1.58 -0.33 0.00 0.00 177.00 176.70 3i9b s HIS 29 N -1.04 2.31 -1.18 6.54 2.46 -0.05 -4.88 115.29 119.45 3i9b s HIS 29 Ca 0.42 1.53 0.26 0.00 0.47 0.00 0.00 55.06 57.75 3i9b s HIS 29 Cb -0.27 -3.47 1.19 0.00 -0.13 0.00 0.00 32.58 29.89 3i9b s HIS 29 CO 0.34 -2.31 1.85 -0.35 -2.47 0.00 0.00 174.74 171.79 3i9b n PRO 30 N -1.92 0.16 0.00 2.88 -0.04 -1.26 -3.55 135.00 131.27 3i9b n PRO 30 Ca 0.13 0.05 0.00 0.00 -0.04 0.00 0.00 63.50 63.65 3i9b n PRO 30 Cb 0.50 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.46 3i9b n PRO 30 CO 0.00 0.00 0.00 -0.11 -0.04 0.00 0.00 175.50 175.35 3i9b n LEU 31 N -1.41 0.09 -1.33 1.53 7.94 -1.26 -4.84 117.00 117.72 3i9b n LEU 31 Ca 0.09 0.00 -0.07 0.00 -1.11 0.00 0.00 56.01 54.92 3i9b n LEU 31 Cb 0.26 0.00 0.20 0.00 0.53 0.00 0.00 43.42 44.41 3i9b n LEU 31 CO 0.22 0.01 0.78 -1.22 -1.11 0.00 0.00 177.39 176.07 3i9b n TYR 32 N -0.91 1.38 -1.34 1.96 4.02 -1.26 -5.00 117.16 116.00 3i9b n TYR 32 Ca 0.00 -1.65 0.00 0.00 -0.01 0.00 0.00 57.90 56.24 3i9b n TYR 32 Cb 0.06 -0.56 0.00 0.00 -0.02 0.00 0.00 39.34 38.82 3i9b n TYR 32 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 3i9b n GLY 33 N -1.13 0.00 3.71 2.72 0.00 -1.23 -4.77 105.19 104.50 3i9b n GLY 33 Ca 0.37 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 46.13 3i9b n GLY 33 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3i9b s LYS 34 N -1.68 2.57 -0.39 1.61 2.20 -1.26 -4.70 119.74 118.09 3i9b s LYS 34 Ca 0.00 -1.04 -0.29 0.00 -0.36 0.00 0.00 55.97 54.28 3i9b s LYS 34 Cb 0.00 -2.45 0.02 0.00 -1.51 0.00 0.00 37.83 33.89 3i9b s LYS 34 CO 0.00 0.46 1.20 0.08 -0.36 0.00 0.00 175.35 176.73 3i9b s VAL 35 N -1.77 4.22 -0.00 4.02 1.01 -1.26 -0.87 120.40 125.75 3i9b s VAL 35 Ca 0.29 1.33 0.08 0.00 0.00 0.00 0.00 61.98 63.67 3i9b s VAL 35 Cb -0.09 -4.40 -0.02 0.00 0.00 0.00 0.00 36.38 31.86 3i9b s VAL 35 CO 0.20 -0.72 -0.24 0.27 0.00 0.00 0.00 175.10 174.61 3i9b s ILE 36 N 4.38 2.24 -0.11 2.22 -4.36 0.01 -4.92 121.20 120.66 3i9b s ILE 36 Ca 0.51 -1.13 -0.03 0.00 -0.26 0.00 0.00 60.65 59.74 3i9b s ILE 36 Cb -0.11 -1.82 -0.03 0.00 1.25 0.00 0.00 42.46 41.74 3i9b s ILE 36 CO 0.26 0.51 -0.01 -0.54 0.24 0.00 0.00 174.94 175.40 3i9b s LYS 37 N -0.83 3.26 0.29 0.37 1.02 -1.26 -2.45 119.74 120.13 3i9b s LYS 37 Ca 0.11 -0.44 0.05 0.00 0.02 0.00 0.00 55.97 55.70 3i9b s LYS 37 Cb -0.10 -2.85 -0.06 0.00 -0.52 0.00 0.00 37.83 34.30 3i9b s LYS 37 CO 0.00 0.53 0.00 1.03 -0.92 0.00 0.00 175.35 176.00 3i9b s ARG 38 N -0.41 1.55 0.10 1.68 1.81 -0.68 -5.00 118.95 118.00 3i9b s ARG 38 Ca 0.07 -1.82 -0.12 0.00 -1.72 0.00 0.00 55.73 52.14 3i9b s ARG 38 Cb -0.12 -0.93 0.02 0.00 -0.45 0.00 0.00 34.95 33.46 3i9b s ARG 38 CO 0.02 -0.08 0.29 -1.54 -0.68 0.00 0.00 175.30 173.30 3i9b s SER 39 N -3.44 -0.05 0.08 0.23 1.04 -1.26 -1.26 113.70 109.05 3i9b s SER 39 Ca 0.32 -0.46 -0.08 0.00 0.48 0.00 0.00 55.95 56.21 3i9b s SER 39 Cb 0.06 0.39 -0.00 0.00 0.10 0.00 0.00 66.02 66.57 3i9b s SER 39 CO 0.13 -0.76 0.17 -0.75 0.98 0.00 0.00 173.24 173.01 3i9b s LYS 40 N -3.64 0.82 -0.09 4.02 2.20 -0.31 -5.00 119.74 117.73 3i9b s LYS 40 Ca 0.03 -0.96 0.02 0.00 -0.36 0.00 0.00 55.97 54.70 3i9b s LYS 40 Cb 0.03 0.33 -0.02 0.00 -1.51 0.00 0.00 37.83 36.66 3i9b s LYS 40 CO -0.10 -0.25 -0.16 0.15 -0.36 0.00 0.00 175.35 174.62 3i9b s LYS 41 N -3.82 2.95 0.11 4.03 1.02 -1.26 -0.75 119.74 122.02 3i9b s LYS 41 Ca 0.05 -0.74 0.10 0.00 0.02 0.00 0.00 55.97 55.40 3i9b s LYS 41 Cb 0.05 -2.44 -0.04 0.00 -0.52 0.00 0.00 37.83 34.88 3i9b s LYS 41 CO -0.11 0.36 -0.26 0.71 -0.92 0.00 0.00 175.35 175.13 3i9b s TYR 42 N -0.06 2.28 -0.27 3.18 1.51 -0.38 -4.94 117.35 118.67 3i9b s TYR 42 Ca -0.04 -0.39 -0.08 0.00 -1.01 0.00 0.00 57.07 55.55 3i9b s TYR 42 Cb -0.14 -1.27 -0.03 0.00 -0.11 0.00 0.00 41.96 40.41 3i9b s TYR 42 CO 0.04 0.28 0.10 -0.51 -1.11 0.00 0.00 175.55 174.36 3i9b s LEU 43 N -1.85 3.66 0.33 -1.29 1.43 -1.26 -0.14 118.68 119.57 3i9b s LEU 43 Ca 0.13 -0.24 0.02 0.00 -1.03 0.00 0.00 54.13 53.01 3i9b s LEU 43 Cb -0.10 -1.97 -0.03 0.00 0.03 0.00 0.00 46.19 44.12 3i9b s LEU 43 CO 0.05 -0.07 0.52 0.00 0.23 0.00 0.00 176.35 177.08 3i9b s ALA 44 N 1.64 3.79 -0.50 4.21 0.00 0.31 -4.07 121.76 127.13 3i9b s ALA 44 Ca 0.06 -1.03 -0.14 0.00 0.00 0.00 0.00 51.96 50.85 3i9b s ALA 44 Cb -0.16 -2.00 0.11 0.00 0.00 0.00 0.00 23.12 21.07 3i9b s ALA 44 CO 0.05 -0.01 0.42 -1.58 0.00 0.00 0.00 175.76 174.65 3i9b s HIS 45 N -2.26 3.29 -0.91 0.00 2.46 -0.98 -2.75 115.29 114.13 3i9b s HIS 45 Ca 0.40 -1.31 -0.05 0.00 0.47 0.00 0.00 55.06 54.56 3i9b s HIS 45 Cb -0.09 -3.50 0.23 0.00 -0.13 0.00 0.00 32.58 29.08 3i9b s HIS 45 CO 0.34 -0.94 0.82 0.34 -2.47 0.00 0.00 174.74 172.83 3i9b s ASP 46 N 3.03 6.35 0.13 9.88 3.68 -1.12 -3.81 116.67 134.80 3i9b s ASP 46 Ca 0.04 -3.44 0.21 0.00 2.13 0.00 0.00 52.55 51.49 3i9b s ASP 46 Cb -0.27 -2.02 0.86 0.00 -1.45 0.00 0.00 42.92 40.04 3i9b s ASP 46 CO 0.03 -0.29 1.66 -0.81 0.13 0.00 0.00 175.17 175.89 3i9b n PRO 47 N 2.80 0.11 -0.03 4.34 -0.04 -1.26 -3.21 135.00 137.71 3i9b n PRO 47 Ca 0.19 0.28 0.03 0.00 -0.04 0.00 0.00 63.50 63.97 3i9b n PRO 47 Cb 0.39 -1.68 0.04 0.00 -0.04 0.00 0.00 33.50 32.21 3i9b n PRO 47 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 3i9b n GLU 48 N -1.89 0.83 -1.32 0.54 1.02 -1.26 -4.99 120.64 113.57 3i9b n GLU 48 Ca 0.04 -1.17 -0.11 0.00 -0.02 0.00 0.00 57.16 55.90 3i9b n GLU 48 Cb 0.25 -1.13 -0.05 0.00 -0.02 0.00 0.00 31.44 30.49 3i9b n GLU 48 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 3i9b n GLU 49 N 0.26 -1.53 0.12 3.49 -0.58 -1.20 -4.88 120.64 116.33 3i9b n GLU 49 Ca 0.05 0.87 0.15 0.00 -0.42 0.00 0.00 57.16 57.81 3i9b n GLU 49 Cb 0.22 -5.21 0.68 0.00 -0.57 0.00 0.00 31.44 26.56 3i9b n GLU 49 CO 0.00 0.00 0.00 -0.22 -0.48 0.00 0.00 177.13 176.43 3i9b h LYS 50 N 0.04 0.00 -5.25 3.49 1.63 -1.94 -3.42 116.57 111.11 3i9b h LYS 50 Ca -0.23 0.00 -0.61 0.00 -0.85 0.00 0.00 60.65 58.96 3i9b h LYS 50 Cb 1.11 0.00 -0.14 0.00 -0.60 0.00 0.00 32.23 32.60 3i9b h LYS 50 CO 0.33 0.00 -0.52 0.71 -3.45 0.00 0.00 179.45 176.52 3i9b s TYR 51 N -5.00 3.34 0.46 1.91 1.51 -1.26 -5.09 117.35 113.21 3i9b s TYR 51 Ca -0.05 0.21 0.05 0.00 -1.01 0.00 0.00 57.07 56.27 3i9b s TYR 51 Cb 0.18 -2.14 -0.04 0.00 -0.11 0.00 0.00 41.96 39.85 3i9b s TYR 51 CO 0.69 0.21 0.09 -1.59 -1.11 0.00 0.00 175.55 173.84 3i9b s LYS 52 N 0.44 2.13 0.63 -0.62 0.00 -1.26 -5.00 119.74 116.06 3i9b s LYS 52 Ca 0.06 -2.13 -0.17 0.00 0.00 0.00 0.00 55.97 53.73 3i9b s LYS 52 Cb -0.12 -1.74 -0.09 0.00 0.00 0.00 0.00 37.83 35.88 3i9b s LYS 52 CO -0.01 -0.23 0.28 -0.11 0.00 0.00 0.00 175.35 175.29 3i9b n LEU 53 N -1.22 -0.72 -1.39 2.77 7.94 -1.26 -3.36 117.00 119.76 3i9b n LEU 53 Ca -0.08 0.63 -0.15 0.00 -1.11 0.00 0.00 56.01 55.30 3i9b n LEU 53 Cb 0.66 -1.08 -0.04 0.00 0.53 0.00 0.00 43.42 43.49 3i9b n LEU 53 CO 0.44 -3.69 -0.16 0.61 -1.11 0.00 0.00 177.39 173.48 3i9b n GLY 54 N 2.03 0.75 3.88 -3.96 0.00 -0.59 -4.84 105.19 102.46 3i9b n GLY 54 Ca 0.09 -0.29 -0.36 0.00 0.00 0.00 0.00 46.02 45.46 3i9b n GLY 54 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3i9b s ASP 55 N -2.62 6.34 -0.34 1.61 1.01 -1.21 -3.51 116.67 117.95 3i9b s ASP 55 Ca 0.00 0.42 -0.15 0.00 0.71 0.00 0.00 52.55 53.53 3i9b s ASP 55 Cb 0.00 -2.03 -0.01 0.00 1.01 0.00 0.00 42.92 41.89 3i9b s ASP 55 CO 0.00 0.36 0.35 -0.69 0.21 0.00 0.00 175.17 175.41 3i9b s VAL 56 N -1.11 5.18 0.12 -1.27 1.01 -0.47 -1.95 120.40 121.91 3i9b s VAL 56 Ca 0.19 0.05 0.06 0.00 0.00 0.00 0.00 61.98 62.27 3i9b s VAL 56 Cb -0.12 -3.81 -0.04 0.00 0.00 0.00 0.00 36.38 32.41 3i9b s VAL 56 CO 0.08 -0.08 -0.14 0.68 0.00 0.00 0.00 175.10 175.65 3i9b s VAL 57 N 2.00 1.33 0.04 2.92 -7.23 -0.30 0.13 120.40 119.29 3i9b s VAL 57 Ca 0.11 -1.70 -0.21 0.00 -1.81 0.00 0.00 61.98 58.38 3i9b s VAL 57 Cb -0.17 -1.51 -0.06 0.00 0.56 0.00 0.00 36.38 35.20 3i9b s VAL 57 CO 0.12 -0.40 0.61 -1.61 -0.31 0.00 0.00 175.10 173.50 3i9b s GLU 58 N -2.62 4.30 -0.10 4.82 2.02 -1.02 -2.09 118.70 124.01 3i9b s GLU 58 Ca 0.08 0.78 0.04 0.00 0.02 0.00 0.00 54.97 55.89 3i9b s GLU 58 Cb -0.05 -3.30 -0.00 0.00 0.10 0.00 0.00 34.13 30.87 3i9b s GLU 58 CO 0.03 0.47 -0.23 0.42 0.02 0.00 0.00 175.26 175.97 3i9b s ILE 59 N -0.56 2.13 -0.04 -1.63 -1.09 -0.72 0.16 121.20 119.45 3i9b s ILE 59 Ca 0.31 -1.00 0.06 0.00 -2.23 0.00 0.00 60.65 57.78 3i9b s ILE 59 Cb -0.19 -1.81 -0.02 0.00 -1.58 0.00 0.00 42.46 38.86 3i9b s ILE 59 CO 0.19 0.56 -0.20 -0.51 -1.23 0.00 0.00 174.94 173.74 3i9b s ILE 60 N 0.26 2.55 0.71 2.92 2.07 -0.67 -1.15 121.20 127.89 3i9b s ILE 60 Ca -0.16 -0.92 -0.16 0.00 -1.41 0.00 0.00 60.65 58.00 3i9b s ILE 60 Cb -0.17 -1.95 0.00 0.00 0.13 0.00 0.00 42.46 40.47 3i9b s ILE 60 CO 0.08 0.58 1.01 1.21 -1.91 0.00 0.00 174.94 175.91 3i9b n GLU 61 N 2.45 0.58 -3.59 3.50 2.13 -0.09 -2.04 120.64 123.58 3i9b n GLU 61 Ca -0.17 0.26 0.01 0.00 0.66 0.00 0.00 57.16 57.92 3i9b n GLU 61 Cb 0.52 -2.26 -0.01 0.00 0.27 0.00 0.00 31.44 29.96 3i9b n GLU 61 CO 0.00 0.00 0.00 -1.54 -0.41 0.00 0.00 177.13 175.18 3i9b s SER 62 N -1.60 -0.03 0.22 4.31 1.04 -1.21 -4.70 113.70 111.74 3i9b s SER 62 Ca 0.75 -0.03 -0.25 0.00 0.48 0.00 0.00 55.95 56.90 3i9b s SER 62 Cb -0.35 0.05 -0.16 0.00 0.10 0.00 0.00 66.02 65.66 3i9b s SER 62 CO 0.49 -0.09 0.40 -1.14 0.98 0.00 0.00 173.24 173.89 3i9b n ARG 63 N -0.32 0.00 -1.36 4.02 0.63 -1.26 -4.38 116.66 113.98 3i9b n ARG 63 Ca -0.04 0.00 -0.33 0.00 -0.92 0.00 0.00 57.85 56.55 3i9b n ARG 63 Cb 0.61 -0.93 0.10 0.00 0.45 0.00 0.00 32.46 32.69 3i9b n ARG 63 CO 0.00 0.00 0.00 -2.14 -2.51 0.00 0.00 177.63 172.98 3i9b s PRO 64 N -0.93 2.08 0.00 -0.14 0.02 -1.26 -4.64 135.00 130.14 3i9b s PRO 64 Ca 0.59 1.62 0.00 0.00 0.02 0.00 0.00 61.00 63.23 3i9b s PRO 64 Cb -0.81 -1.84 0.00 0.00 0.02 0.00 0.00 34.50 31.87 3i9b s PRO 64 CO 0.53 -1.85 0.00 -0.89 -0.33 0.00 0.00 177.00 174.47 3i9b n ILE 65 N -2.96 0.00 0.00 2.83 5.41 -0.74 -5.01 119.36 118.89 3i9b n ILE 65 Ca 0.12 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.87 3i9b n ILE 65 Cb 0.51 0.29 0.00 0.00 -0.71 0.00 0.00 39.64 39.73 3i9b n ILE 65 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 176.55 175.01 3i9b n SER 66 N -0.87 0.00 -4.52 4.38 3.41 -1.22 -5.06 113.62 109.74 3i9b n SER 66 Ca 0.00 0.00 -0.64 0.00 -0.26 0.00 0.00 58.87 57.97 3i9b n SER 66 Cb 0.00 0.00 -0.09 0.00 -0.26 0.00 0.00 64.21 63.86 3i9b n SER 66 CO 0.00 0.00 0.00 1.17 -0.16 0.00 0.00 175.04 176.05 3i9b n LYS 67 N -0.00 0.00 -2.32 4.33 4.81 -1.26 -1.30 118.16 122.41 3i9b n LYS 67 Ca 0.00 0.00 -0.04 0.00 -0.87 0.00 0.00 58.31 57.40 3i9b n LYS 67 Cb 0.00 -1.44 0.02 0.00 0.02 0.00 0.00 35.03 33.63 3i9b n LYS 67 CO 0.00 0.00 0.00 -2.13 1.17 0.00 0.00 177.40 176.44 3i9b n ARG 68 N 3.56 -0.89 0.00 1.64 3.00 -1.26 -5.02 116.66 117.69 3i9b n ARG 68 Ca 0.28 0.71 0.00 0.00 -0.00 0.00 0.00 57.85 58.85 3i9b n ARG 68 Cb -0.04 -3.64 0.00 0.00 0.00 0.00 0.00 32.46 28.78 3i9b n ARG 68 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.63 178.80 3i9b n LYS 69 N -1.88 0.00 -2.65 -0.14 4.81 -0.42 -4.83 118.16 113.05 3i9b n LYS 69 Ca -0.02 0.00 -0.15 0.00 -0.87 0.00 0.00 58.31 57.27 3i9b n LYS 69 Cb 0.53 0.00 0.01 0.00 0.02 0.00 0.00 35.03 35.59 3i9b n LYS 69 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 3i9b n ARG 70 N 0.00 1.86 -3.19 1.64 3.00 -1.26 -1.79 116.66 116.91 3i9b n ARG 70 Ca 0.00 -3.67 0.01 0.00 -0.01 0.00 0.00 57.85 54.18 3i9b n ARG 70 Cb 0.00 -1.60 -0.02 0.00 0.00 0.00 0.00 32.46 30.84 3i9b n ARG 70 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.63 177.57 3i9b s PHE 71 N -3.20 -1.49 0.56 -1.55 0.08 -1.26 -3.33 117.98 107.79 3i9b s PHE 71 Ca 0.35 1.41 -0.18 0.00 0.12 0.00 0.00 56.93 58.63 3i9b s PHE 71 Cb 0.43 0.41 -0.05 0.00 -0.57 0.00 0.00 43.02 43.24 3i9b s PHE 71 CO -0.04 -0.89 1.08 1.03 -0.10 0.00 0.00 175.22 176.30 3i9b s ARG 72 N 2.79 3.37 -0.55 0.44 0.52 -0.87 -2.32 118.95 122.33 3i9b s ARG 72 Ca 0.17 1.38 -0.20 0.00 -0.52 0.00 0.00 55.73 56.56 3i9b s ARG 72 Cb -0.14 -2.03 0.07 0.00 0.52 0.00 0.00 34.95 33.37 3i9b s ARG 72 CO -0.21 -0.79 0.72 0.54 0.02 0.00 0.00 175.30 175.58 3i9b s VAL 73 N -2.14 4.74 0.00 3.52 0.11 -1.25 -1.66 120.40 123.71 3i9b s VAL 73 Ca 0.67 -0.52 0.00 0.00 -2.93 0.00 0.00 61.98 59.21 3i9b s VAL 73 Cb -0.19 -4.42 0.00 0.00 -1.53 0.00 0.00 36.38 30.24 3i9b s VAL 73 CO 0.31 -1.01 0.56 -0.11 -3.33 0.00 0.00 175.10 171.52 3i9b n LEU 74 N 6.55 0.00 -3.53 2.54 -0.00 0.12 -4.94 117.00 117.74 3i9b n LEU 74 Ca -0.06 0.56 -0.07 0.00 -0.00 0.00 0.00 56.01 56.44 3i9b n LEU 74 Cb 0.45 -0.06 -0.02 0.00 -0.00 0.00 0.00 43.42 43.79 3i9b n LEU 74 CO 0.58 -0.06 0.73 0.00 -0.00 0.00 0.00 177.39 178.63 3i9b s ARG 75 N -1.25 0.78 -0.07 1.96 1.04 -1.22 -4.98 118.95 115.21 3i9b s ARG 75 Ca 0.00 -0.31 -0.29 0.00 -1.04 0.00 0.00 55.73 54.09 3i9b s ARG 75 Cb 0.00 0.35 -0.07 0.00 -2.04 0.00 0.00 34.95 33.19 3i9b s ARG 75 CO 0.00 -0.34 2.06 -1.17 -0.04 0.00 0.00 175.30 175.81 3i9b s LEU 76 N -2.49 4.02 -0.02 -1.89 2.96 -1.26 -2.44 118.68 117.56 3i9b s LEU 76 Ca 0.06 2.34 -0.00 0.00 -0.22 0.00 0.00 54.13 56.30 3i9b s LEU 76 Cb -0.01 -3.52 -0.26 0.00 0.50 0.00 0.00 46.19 42.90 3i9b s LEU 76 CO -0.08 -1.43 0.78 0.58 -1.32 0.00 0.00 176.35 174.89 3i9b h VAL 77 N 6.26 1.06 -0.28 1.68 2.07 -0.66 -3.47 116.25 122.90 3i9b h VAL 77 Ca -0.46 -2.75 0.25 0.00 0.82 0.00 0.00 66.70 64.56 3i9b h VAL 77 Cb 1.24 2.67 -0.29 0.00 -1.52 0.00 0.00 31.29 33.39 3i9b h VAL 77 CO 0.95 0.78 0.59 -1.83 0.02 0.00 0.00 177.57 178.07 3i9b s GLU 78 N -2.61 0.03 1.06 1.57 -1.05 -0.96 -5.00 118.70 111.74 3i9b s GLU 78 Ca -0.09 0.07 -0.16 0.00 -0.15 0.00 0.00 54.97 54.63 3i9b s GLU 78 Cb 0.07 0.04 0.22 0.00 -0.44 0.00 0.00 34.13 34.02 3i9b s GLU 78 CO 0.83 -0.01 1.19 0.45 0.95 0.00 0.00 175.26 178.67 3i9b s SER 79 N 1.85 2.23 0.08 0.83 0.15 -1.26 -1.37 113.70 116.21 3i9b s SER 79 Ca -0.01 0.60 0.00 0.00 0.70 0.00 0.00 55.95 57.24 3i9b s SER 79 Cb -0.01 -0.86 0.00 0.00 -1.71 0.00 0.00 66.02 63.44 3i9b s SER 79 CO -0.15 -3.31 0.00 0.61 1.20 0.00 0.00 173.24 171.59 3i9b n GLY 80 N -2.14 -1.85 0.70 9.45 0.00 -1.23 -4.84 105.19 105.28 3i9b n GLY 80 Ca 0.12 -1.44 0.00 0.00 0.00 0.00 0.00 46.02 44.70 3i9b n GLY 80 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i9b n ARG 81 N -2.43 0.00 -0.01 1.61 1.74 -1.26 -4.45 116.66 111.87 3i9b n ARG 81 Ca -0.00 0.23 0.09 0.00 -0.77 0.00 0.00 57.85 57.40 3i9b n ARG 81 Cb 0.12 -0.47 -0.14 0.00 -1.02 0.00 0.00 32.46 30.95 3i9b n ARG 81 CO 0.00 0.00 0.00 -1.33 -1.52 0.00 0.00 177.63 174.78 3i9b n MET 82 N 0.18 0.65 -0.26 5.56 2.81 -1.26 -4.47 117.12 120.33 3i9b n MET 82 Ca 0.00 -0.13 -0.04 0.00 -1.81 0.00 0.00 57.70 55.72 3i9b n MET 82 Cb 0.00 -1.44 0.07 0.00 -0.71 0.00 0.00 33.22 31.14 3i9b n MET 82 CO 0.00 0.00 0.00 0.38 1.51 0.00 0.00 175.97 177.86 3i9b h ASP 83 N 0.00 0.78 0.68 7.83 2.03 -1.98 0.84 116.42 126.60 3i9b h ASP 83 Ca 0.00 -0.01 -0.09 0.00 -0.73 0.00 0.00 57.03 56.20 3i9b h ASP 83 Cb 0.77 -0.18 -0.01 0.00 -0.83 0.00 0.00 39.33 39.07 3i9b h ASP 83 CO 0.00 0.55 -0.44 -0.07 -1.03 0.00 0.00 179.24 178.25 3i9b h LEU 84 N 0.92 0.00 0.01 0.15 3.38 -1.99 -2.45 115.31 115.33 3i9b h LEU 84 Ca 0.28 0.00 -0.16 0.00 0.09 0.00 0.00 57.88 58.08 3i9b h LEU 84 Cb -0.04 0.00 0.01 0.00 0.09 0.00 0.00 40.66 40.72 3i9b h LEU 84 CO -0.08 0.44 -0.65 0.58 0.09 0.00 0.00 178.44 178.82 3i9b h VAL 85 N 0.00 1.43 -0.52 1.22 2.07 -1.60 -3.23 116.25 115.62 3i9b h VAL 85 Ca -0.00 -2.13 0.06 0.00 0.82 0.00 0.00 66.70 65.44 3i9b h VAL 85 Cb 0.90 2.64 -0.09 0.00 -1.52 0.00 0.00 31.29 33.22 3i9b h VAL 85 CO 0.06 0.62 -0.56 -0.33 0.02 0.00 0.00 177.57 177.38 3i9b h GLU 86 N -0.10 -0.31 -0.70 1.57 4.39 0.98 -0.61 114.58 119.80 3i9b h GLU 86 Ca -0.08 0.02 0.11 0.00 0.34 0.00 0.00 59.36 59.75 3i9b h GLU 86 Cb 1.37 0.07 -0.12 0.00 -0.10 0.00 0.00 28.75 29.96 3i9b h GLU 86 CO 0.13 -0.21 -0.38 0.87 -1.16 0.00 0.00 179.01 178.27 3i9b h LYS 87 N -0.32 -0.13 0.10 2.33 1.79 -1.51 0.15 116.57 118.98 3i9b h LYS 87 Ca 0.09 0.01 0.00 0.00 -2.18 0.00 0.00 60.65 58.57 3i9b h LYS 87 Cb 0.56 0.03 -0.02 0.00 -1.58 0.00 0.00 32.23 31.21 3i9b h LYS 87 CO -0.66 -0.09 -0.27 -0.92 -1.08 0.00 0.00 179.45 176.44 3i9b h TYR 88 N -0.13 -0.77 -0.79 -1.35 3.20 -1.17 0.25 116.97 116.20 3i9b h TYR 88 Ca 0.25 0.02 0.19 0.00 3.14 0.00 0.00 58.73 62.32 3i9b h TYR 88 Cb 0.56 0.32 -0.14 0.00 1.54 0.00 0.00 36.73 39.02 3i9b h TYR 88 CO -0.72 -0.31 0.02 -0.07 -1.64 0.00 0.00 178.16 175.44 3i9b h LEU 89 N -0.41 -0.34 -0.14 2.82 3.38 -0.22 0.32 115.31 120.71 3i9b h LEU 89 Ca -0.01 0.21 -0.05 0.00 0.09 0.00 0.00 57.88 58.12 3i9b h LEU 89 Cb 0.40 0.36 -0.00 0.00 0.09 0.00 0.00 40.66 41.50 3i9b h LEU 89 CO -0.12 -0.19 -0.09 0.40 0.09 0.00 0.00 178.44 178.52 3i9b h ILE 90 N 0.10 1.33 -0.38 1.22 1.08 -0.49 -0.21 117.51 120.16 3i9b h ILE 90 Ca 0.44 -1.18 0.11 0.00 -0.39 0.00 0.00 64.86 63.84 3i9b h ILE 90 Cb 0.80 1.79 -0.02 0.00 -3.07 0.00 0.00 36.82 36.33 3i9b h ILE 90 CO -0.70 0.34 0.34 0.03 -0.69 0.00 0.00 178.15 177.48 3i9b h ARG 91 N -0.03 0.00 0.00 2.37 3.08 0.87 0.21 114.38 120.88 3i9b h ARG 91 Ca 0.03 0.00 -0.15 0.00 0.07 0.00 0.00 59.98 59.93 3i9b h ARG 91 Cb 0.59 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.61 3i9b h ARG 91 CO 0.03 0.00 -0.86 -0.09 -1.07 0.00 0.00 179.97 177.98 3i9b h ARG 92 N 0.00 0.00 0.00 0.04 2.43 0.19 -3.36 114.38 113.68 3i9b h ARG 92 Ca 0.18 0.00 -0.00 0.00 -0.81 0.00 0.00 59.98 59.35 3i9b h ARG 92 Cb 0.86 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.41 3i9b h ARG 92 CO -0.00 0.55 -0.00 0.37 -1.51 0.00 0.00 179.97 179.38 3i9b h GLN 93 N 0.00 -0.00 0.00 0.20 4.15 0.12 -3.17 115.11 116.41 3i9b h GLN 93 Ca -0.05 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.37 3i9b h GLN 93 Cb 1.53 0.00 0.00 0.00 0.21 0.00 0.00 27.48 29.22 3i9b h GLN 93 CO 0.07 0.67 0.37 0.09 -1.93 0.00 0.00 178.83 178.10 3i9b n ASN 94 N -4.77 0.05 0.00 -0.69 4.13 -0.99 0.24 115.26 113.23 3i9b n ASN 94 Ca -0.09 0.23 0.09 0.00 1.68 0.00 0.00 54.58 56.50 3i9b n ASN 94 Cb 0.33 -0.20 0.51 0.00 -1.54 0.00 0.00 39.78 38.88 3i9b n ASN 94 CO 0.00 0.00 0.00 -1.22 0.28 0.00 0.00 177.26 176.32 3i9b n TYR 95 N -1.36 0.00 -0.03 3.10 4.01 -1.20 -2.40 117.16 119.28 3i9b n TYR 95 Ca -0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 57.90 57.53 3i9b n TYR 95 Cb 0.37 -0.16 -0.13 0.00 -0.31 0.00 0.00 39.34 39.11 3i9b n TYR 95 CO 0.00 0.00 0.00 0.39 -0.46 0.00 0.00 176.86 176.79 3i9b n GLU 96 N -1.16 0.72 -0.38 -0.72 1.02 0.14 -4.02 120.64 116.24 3i9b n GLU 96 Ca 0.11 0.26 -0.04 0.00 -0.02 0.00 0.00 57.16 57.47 3i9b n GLU 96 Cb 0.11 -1.67 0.02 0.00 -0.02 0.00 0.00 31.44 29.89 3i9b n GLU 96 CO 0.00 0.00 0.00 -1.13 1.18 0.00 0.00 177.13 177.18 3i9b n SER 97 N -3.51 4.31 0.00 1.62 3.41 -1.01 -3.61 113.62 114.83 3i9b n SER 97 Ca -0.36 -2.41 0.00 0.00 -0.26 0.00 0.00 58.87 55.85 3i9b n SER 97 Cb 1.01 -0.81 0.00 0.00 -0.26 0.00 0.00 64.21 64.15 3i9b n SER 97 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 3i9b n LEU 98 N 0.68 0.00 0.00 1.04 4.77 -1.23 -5.00 117.00 117.26 3i9b n LEU 98 Ca 0.09 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.07 3i9b n LEU 98 Cb 0.60 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.69 3i9b n LEU 98 CO 0.10 0.00 0.00 -1.54 -1.33 0.00 0.00 177.39 174.62 3i9b n SER 99 N -1.25 0.00 -4.52 -1.43 3.41 -1.24 -4.76 113.62 103.84 3i9b n SER 99 Ca 0.00 0.00 -0.43 0.00 -0.26 0.00 0.00 58.87 58.18 3i9b n SER 99 Cb 0.21 0.00 -0.01 0.00 -0.26 0.00 0.00 64.21 64.15 3i9b n SER 99 CO 0.00 0.00 0.00 -0.54 -0.16 0.00 0.00 175.04 174.34 3i9b s LYS 100 N 0.00 3.92 0.00 4.33 -0.14 -1.26 -5.14 119.74 121.46 3i9b s LYS 100 Ca 0.00 -2.07 0.00 0.00 -1.36 0.00 0.00 55.97 52.54 3i9b s LYS 100 Cb 0.00 -5.25 0.00 0.00 -1.68 0.00 0.00 37.83 30.90 3i9b s LYS 100 CO 0.00 -2.00 0.44 -2.13 -0.76 0.00 0.00 175.35 170.90