#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i9d s LYS 3 N 0.00 3.50 -0.22 0.54 1.02 -1.26 -4.94 119.74 118.39 3i9d s LYS 3 Ca 0.00 -1.06 -0.20 0.00 0.02 0.00 0.00 55.97 54.73 3i9d s LYS 3 Cb 0.00 -5.05 -0.09 0.00 -0.52 0.00 0.00 37.83 32.18 3i9d s LYS 3 CO 0.00 -2.11 0.86 1.17 -0.92 0.00 0.00 175.35 174.35 3i9d n LYS 4 N 8.55 0.00 -4.17 1.68 3.00 -1.26 -4.24 118.16 121.72 3i9d n LYS 4 Ca 0.25 0.00 -0.35 0.00 -0.00 0.00 0.00 58.31 58.21 3i9d n LYS 4 Cb 0.50 -0.66 -0.08 0.00 0.00 0.00 0.00 35.03 34.79 3i9d n LYS 4 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 3i9d s VAL 5 N 2.20 4.72 0.06 3.15 1.01 -1.26 -2.46 120.40 127.82 3i9d s VAL 5 Ca 0.51 -0.21 -0.03 0.00 0.00 0.00 0.00 61.98 62.25 3i9d s VAL 5 Cb -0.66 -3.06 -0.03 0.00 0.00 0.00 0.00 36.38 32.62 3i9d s VAL 5 CO 0.32 0.52 0.02 -0.76 0.00 0.00 0.00 175.10 175.20 3i9d s LEU 6 N -1.22 2.23 -0.21 3.92 1.43 -1.09 -4.98 118.68 118.76 3i9d s LEU 6 Ca 0.17 -0.93 -0.02 0.00 -1.03 0.00 0.00 54.13 52.32 3i9d s LEU 6 Cb -0.12 0.40 0.00 0.00 0.03 0.00 0.00 46.19 46.50 3i9d s LEU 6 CO 0.07 -0.63 -0.09 -0.89 0.23 0.00 0.00 176.35 175.03 3i9d s THR 7 N -3.91 2.92 0.07 5.49 2.01 -1.26 -1.92 115.64 119.04 3i9d s THR 7 Ca 0.07 -0.69 -0.01 0.00 0.31 0.00 0.00 61.69 61.37 3i9d s THR 7 Cb 0.07 -2.32 -0.04 0.00 0.01 0.00 0.00 72.50 70.22 3i9d s THR 7 CO -0.10 0.43 0.00 -0.83 -0.69 0.00 0.00 174.62 173.44 3i9d s GLY 8 N 1.40 0.60 0.18 4.40 0.00 0.42 -4.24 107.32 110.09 3i9d s GLY 8 Ca 0.05 -1.27 -0.12 0.00 0.00 0.00 0.00 44.72 43.39 3i9d s GLY 8 CO -0.06 -1.32 0.54 0.14 0.00 0.00 0.00 173.10 172.40 3i9d s VAL 9 N -3.95 4.91 -0.15 1.40 1.01 -0.73 -0.47 120.40 122.41 3i9d s VAL 9 Ca 0.12 0.63 -0.22 0.00 0.00 0.00 0.00 61.98 62.51 3i9d s VAL 9 Cb 0.08 -3.67 -0.03 0.00 0.00 0.00 0.00 36.38 32.76 3i9d s VAL 9 CO -0.07 0.09 0.65 -0.69 0.00 0.00 0.00 175.10 175.09 3i9d s VAL 10 N -1.63 5.03 -0.20 2.92 1.01 0.11 -0.10 120.40 127.55 3i9d s VAL 10 Ca 0.42 1.27 -0.12 0.00 0.00 0.00 0.00 61.98 63.55 3i9d s VAL 10 Cb -0.13 -3.97 -0.08 0.00 0.00 0.00 0.00 36.38 32.19 3i9d s VAL 10 CO 0.20 0.16 -0.28 1.33 0.00 0.00 0.00 175.10 176.51 3i9d n VAL 11 N 4.35 1.27 -5.24 2.92 0.24 0.28 -2.78 118.33 119.37 3i9d n VAL 11 Ca -0.01 -0.19 -0.31 0.00 -2.04 0.00 0.00 64.34 61.78 3i9d n VAL 11 Cb 0.50 -1.90 -0.17 0.00 -1.47 0.00 0.00 33.84 30.81 3i9d n VAL 11 CO 0.00 0.00 0.00 -0.55 -2.14 0.00 0.00 176.83 174.14 3i9d s SER 12 N -6.74 3.04 0.00 -1.34 0.15 -1.25 -4.71 113.70 102.84 3i9d s SER 12 Ca -0.29 -0.51 0.00 0.00 0.70 0.00 0.00 55.95 55.85 3i9d s SER 12 Cb 0.10 -0.93 -0.00 0.00 -1.71 0.00 0.00 66.02 63.47 3i9d s SER 12 CO 0.38 0.23 0.03 -0.90 1.20 0.00 0.00 173.24 174.18 3i9d n ASP 13 N 3.06 0.05 0.00 5.45 5.75 -1.26 -1.44 116.55 128.16 3i9d n ASP 13 Ca -0.18 -0.53 0.00 0.00 -0.01 0.00 0.00 54.79 54.08 3i9d n ASP 13 Cb 0.52 0.95 0.00 0.00 -1.03 0.00 0.00 41.12 41.57 3i9d n ASP 13 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 3i9d n LYS 14 N -0.96 0.00 -3.48 0.11 5.02 -1.26 -4.58 118.16 113.01 3i9d n LYS 14 Ca 0.00 0.00 -0.22 0.00 -2.02 0.00 0.00 58.31 56.07 3i9d n LYS 14 Cb 0.00 -1.10 0.01 0.00 -0.02 0.00 0.00 35.03 33.93 3i9d n LYS 14 CO 0.00 0.00 0.00 -1.64 -0.52 0.00 0.00 177.40 175.24 3i9d s MET 15 N -1.57 2.37 -0.23 1.97 -1.94 -1.26 -5.11 119.30 113.53 3i9d s MET 15 Ca 0.00 -1.74 -0.11 0.00 -1.71 0.00 0.00 55.69 52.13 3i9d s MET 15 Cb 0.00 -2.38 -0.05 0.00 2.01 0.00 0.00 34.83 34.41 3i9d s MET 15 CO 0.00 -0.59 0.16 -0.65 -0.01 0.00 0.00 175.02 173.94 3i9d s GLN 16 N -4.38 4.10 -1.71 2.03 -0.21 -1.26 -4.47 119.66 113.75 3i9d s GLN 16 Ca 0.48 -0.24 -0.19 0.00 0.02 0.00 0.00 55.36 55.43 3i9d s GLN 16 Cb -0.04 -3.51 0.16 0.00 1.00 0.00 0.00 33.01 30.62 3i9d s GLN 16 CO 0.29 0.11 0.79 1.63 -2.12 0.00 0.00 175.29 175.99 3i9d n LYS 17 N 4.12 -3.11 -3.52 2.91 5.02 -1.26 -4.91 118.16 117.41 3i9d n LYS 17 Ca -0.15 0.37 -0.16 0.00 -2.02 0.00 0.00 58.31 56.35 3i9d n LYS 17 Cb 0.52 -5.10 -0.05 0.00 -0.02 0.00 0.00 35.03 30.37 3i9d n LYS 17 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 3i9d s THR 18 N -3.27 0.00 0.06 -0.18 2.01 -1.26 -1.64 115.64 111.35 3i9d s THR 18 Ca 0.76 0.00 -0.06 0.00 0.31 0.00 0.00 61.69 62.69 3i9d s THR 18 Cb -0.41 -1.00 -0.01 0.00 0.01 0.00 0.00 72.50 71.09 3i9d s THR 18 CO 0.93 0.00 0.12 0.68 -0.69 0.00 0.00 174.62 175.66 3i9d s VAL 19 N -1.48 0.15 -0.32 3.82 -7.23 -0.83 -4.40 120.40 110.11 3i9d s VAL 19 Ca -0.08 -1.23 -0.13 0.00 -1.81 0.00 0.00 61.98 58.74 3i9d s VAL 19 Cb -0.00 -1.16 -0.03 0.00 0.56 0.00 0.00 36.38 35.75 3i9d s VAL 19 CO 0.06 -0.68 0.27 -0.89 -0.31 0.00 0.00 175.10 173.55 3i9d s THR 20 N -3.27 5.26 -0.32 5.32 2.01 -0.52 -1.43 115.64 122.69 3i9d s THR 20 Ca 0.01 -0.00 -0.11 0.00 0.31 0.00 0.00 61.69 61.89 3i9d s THR 20 Cb 0.03 -3.70 -0.02 0.00 0.01 0.00 0.00 72.50 68.82 3i9d s THR 20 CO -0.08 0.04 0.20 -0.69 -0.69 0.00 0.00 174.62 173.40 3i9d s VAL 21 N 1.83 5.00 -0.59 3.82 1.01 0.29 -0.56 120.40 131.20 3i9d s VAL 21 Ca 0.08 -0.25 -0.21 0.00 0.00 0.00 0.00 61.98 61.60 3i9d s VAL 21 Cb -0.17 -3.53 0.07 0.00 0.00 0.00 0.00 36.38 32.75 3i9d s VAL 21 CO 0.11 0.06 0.82 -0.22 0.00 0.00 0.00 175.10 175.86 3i9d s LEU 22 N 1.68 4.72 -0.27 3.92 2.96 0.86 -0.87 118.68 131.68 3i9d s LEU 22 Ca 0.06 -0.97 -0.17 0.00 -0.22 0.00 0.00 54.13 52.83 3i9d s LEU 22 Cb -0.17 -2.47 -0.03 0.00 0.50 0.00 0.00 46.19 44.02 3i9d s LEU 22 CO 0.09 -1.20 0.45 -0.69 -1.32 0.00 0.00 176.35 173.68 3i9d s VAL 23 N 3.37 5.11 -0.11 1.68 1.01 -0.92 -1.78 120.40 128.76 3i9d s VAL 23 Ca 0.19 0.69 -0.05 0.00 0.00 0.00 0.00 61.98 62.81 3i9d s VAL 23 Cb -0.18 -3.78 -0.04 0.00 0.00 0.00 0.00 36.38 32.38 3i9d s VAL 23 CO 0.11 0.09 0.10 -0.70 0.00 0.00 0.00 175.10 174.70 3i9d s GLU 24 N 2.20 3.32 0.01 2.72 2.12 -1.26 -1.21 118.70 126.61 3i9d s GLU 24 Ca 0.18 -0.22 0.01 0.00 0.36 0.00 0.00 54.97 55.30 3i9d s GLU 24 Cb -0.16 -3.07 -0.01 0.00 0.26 0.00 0.00 34.13 31.15 3i9d s GLU 24 CO 0.10 0.74 -0.05 -0.98 -0.54 0.00 0.00 175.26 174.52 3i9d s ARG 25 N -0.93 0.39 0.22 4.30 1.70 0.15 -4.97 118.95 119.81 3i9d s ARG 25 Ca 0.14 -0.30 0.11 0.00 -0.47 0.00 0.00 55.73 55.21 3i9d s ARG 25 Cb -0.12 -0.32 -0.05 0.00 -0.57 0.00 0.00 34.95 33.90 3i9d s ARG 25 CO 0.03 0.08 -0.16 1.14 -1.08 0.00 0.00 175.30 175.31 3i9d s GLN 26 N -0.46 1.79 -0.24 3.89 -2.07 -1.26 -0.84 119.66 120.47 3i9d s GLN 26 Ca -0.01 -1.52 -0.33 0.00 -1.82 0.00 0.00 55.36 51.68 3i9d s GLN 26 Cb -0.04 -1.94 0.16 0.00 -1.09 0.00 0.00 33.01 30.10 3i9d s GLN 26 CO -0.00 0.38 1.27 -0.59 -1.32 0.00 0.00 175.29 175.04 3i9d s PHE 27 N -1.99 -0.10 0.18 9.60 -0.12 -1.13 -5.02 117.98 119.40 3i9d s PHE 27 Ca 0.26 0.12 -0.30 0.00 -0.05 0.00 0.00 56.93 56.96 3i9d s PHE 27 Cb -0.07 0.50 -0.08 0.00 -0.63 0.00 0.00 43.02 42.73 3i9d s PHE 27 CO 0.14 -0.12 1.32 -2.14 -0.05 0.00 0.00 175.22 174.36 3i9d s PRO 28 N -1.65 4.38 0.10 1.99 0.02 -1.26 -1.53 135.00 137.05 3i9d s PRO 28 Ca 0.08 2.04 -0.31 0.00 0.02 0.00 0.00 61.00 62.84 3i9d s PRO 28 Cb -0.01 -3.21 -0.09 0.00 0.02 0.00 0.00 34.50 31.21 3i9d s PRO 28 CO -0.05 -0.28 1.72 -1.58 -0.33 0.00 0.00 177.00 176.49 3i9d s HIS 29 N 0.31 2.36 -1.30 6.54 2.46 0.56 -4.87 115.29 121.35 3i9d s HIS 29 Ca 0.58 0.20 0.00 0.00 0.47 0.00 0.00 55.06 56.30 3i9d s HIS 29 Cb -0.36 -4.06 0.00 0.00 -0.13 0.00 0.00 32.58 28.03 3i9d s HIS 29 CO 0.36 -4.27 0.00 -0.35 -2.47 0.00 0.00 174.74 168.01 3i9d n PRO 30 N 5.47 0.00 0.00 2.88 -0.04 -1.26 -0.68 135.00 141.37 3i9d n PRO 30 Ca 0.16 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.62 3i9d n PRO 30 Cb 0.39 -0.96 0.00 0.00 -0.04 0.00 0.00 33.50 32.89 3i9d n PRO 30 CO 0.00 0.00 0.00 -0.11 -0.04 0.00 0.00 175.50 175.35 3i9d n LEU 31 N -0.12 0.00 -0.27 1.53 7.94 -1.26 -4.90 117.00 119.92 3i9d n LEU 31 Ca 0.00 0.00 0.05 0.00 -1.11 0.00 0.00 56.01 54.95 3i9d n LEU 31 Cb 0.00 0.00 0.07 0.00 0.53 0.00 0.00 43.42 44.02 3i9d n LEU 31 CO 0.00 0.00 0.42 -1.22 -1.11 0.00 0.00 177.39 175.48 3i9d n TYR 32 N 0.00 0.00 0.00 1.96 4.02 -1.10 -5.03 117.16 117.01 3i9d n TYR 32 Ca 0.00 -0.51 0.00 0.00 -0.01 0.00 0.00 57.90 57.38 3i9d n TYR 32 Cb 0.00 -0.10 0.00 0.00 -0.02 0.00 0.00 39.34 39.22 3i9d n TYR 32 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 3i9d n GLY 33 N -0.74 -0.35 0.00 2.72 0.00 0.15 -4.80 105.19 102.16 3i9d n GLY 33 Ca 0.08 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.10 3i9d n GLY 33 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 3i9d n LYS 34 N 0.00 0.00 -2.49 1.61 4.81 -1.26 0.21 118.16 121.04 3i9d n LYS 34 Ca 0.00 0.00 -0.43 0.00 -0.87 0.00 0.00 58.31 57.01 3i9d n LYS 34 Cb 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 35.03 35.03 3i9d n LYS 34 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 3i9d s VAL 35 N 0.00 4.24 -0.14 3.15 1.01 -1.26 -0.10 120.40 127.29 3i9d s VAL 35 Ca 0.00 1.39 -0.03 0.00 0.00 0.00 0.00 61.98 63.34 3i9d s VAL 35 Cb 0.00 -4.26 -0.03 0.00 0.00 0.00 0.00 36.38 32.09 3i9d s VAL 35 CO 0.00 -0.52 -0.03 0.27 0.00 0.00 0.00 175.10 174.82 3i9d s ILE 36 N 4.21 4.00 0.06 2.22 -4.36 -0.58 -4.93 121.20 121.82 3i9d s ILE 36 Ca 0.53 -0.33 -0.11 0.00 -0.26 0.00 0.00 60.65 60.47 3i9d s ILE 36 Cb -0.15 -2.73 -0.06 0.00 1.25 0.00 0.00 42.46 40.77 3i9d s ILE 36 CO 0.22 0.52 0.41 -0.54 0.24 0.00 0.00 174.94 175.78 3i9d s LYS 37 N 0.07 3.81 0.12 0.37 1.02 -1.26 -2.84 119.74 121.03 3i9d s LYS 37 Ca 0.00 0.26 -0.02 0.00 0.02 0.00 0.00 55.97 56.23 3i9d s LYS 37 Cb -0.13 -3.06 -0.04 0.00 -0.52 0.00 0.00 37.83 34.08 3i9d s LYS 37 CO 0.02 0.60 0.06 0.50 -0.92 0.00 0.00 175.35 175.62 3i9d s ARG 38 N -1.65 0.88 -0.11 1.68 6.06 -0.02 -5.00 118.95 120.80 3i9d s ARG 38 Ca 0.30 -1.36 -0.10 0.00 -2.50 0.00 0.00 55.73 52.08 3i9d s ARG 38 Cb -0.15 0.25 0.03 0.00 0.06 0.00 0.00 34.95 35.14 3i9d s ARG 38 CO 0.16 -0.25 0.28 -1.54 -2.50 0.00 0.00 175.30 171.46 3i9d s SER 39 N -3.01 -0.30 -0.01 -2.12 1.04 -1.26 0.29 113.70 108.33 3i9d s SER 39 Ca 0.20 0.57 0.05 0.00 0.48 0.00 0.00 55.95 57.25 3i9d s SER 39 Cb 0.07 0.57 -0.01 0.00 0.10 0.00 0.00 66.02 66.75 3i9d s SER 39 CO -0.01 -0.10 -0.17 -0.75 0.98 0.00 0.00 173.24 173.19 3i9d s LYS 40 N 0.21 1.35 -0.25 4.02 2.20 -0.35 -4.98 119.74 121.93 3i9d s LYS 40 Ca -0.00 -0.60 -0.18 0.00 -0.36 0.00 0.00 55.97 54.83 3i9d s LYS 40 Cb -0.02 -1.30 -0.03 0.00 -1.51 0.00 0.00 37.83 34.96 3i9d s LYS 40 CO -0.00 0.36 0.50 0.15 -0.36 0.00 0.00 175.35 175.99 3i9d s LYS 41 N -0.41 4.08 -0.00 4.03 1.02 -1.26 -2.17 119.74 125.02 3i9d s LYS 41 Ca 0.06 0.31 0.03 0.00 0.02 0.00 0.00 55.97 56.39 3i9d s LYS 41 Cb -0.06 -3.64 -0.03 0.00 -0.52 0.00 0.00 37.83 33.58 3i9d s LYS 41 CO -0.01 -0.31 -0.05 0.71 -0.92 0.00 0.00 175.35 174.77 3i9d s TYR 42 N 2.17 2.93 -0.19 3.18 1.51 -0.05 -4.95 117.35 121.94 3i9d s TYR 42 Ca 0.21 -0.01 -0.05 0.00 -1.01 0.00 0.00 57.07 56.21 3i9d s TYR 42 Cb -0.16 -1.63 -0.03 0.00 -0.11 0.00 0.00 41.96 40.04 3i9d s TYR 42 CO 0.09 0.39 0.01 -0.51 -1.11 0.00 0.00 175.55 174.42 3i9d s LEU 43 N -1.40 3.37 0.13 -1.29 1.43 -1.26 0.11 118.68 119.77 3i9d s LEU 43 Ca 0.17 -0.14 0.09 0.00 -1.03 0.00 0.00 54.13 53.22 3i9d s LEU 43 Cb -0.11 -1.85 -0.04 0.00 0.03 0.00 0.00 46.19 44.22 3i9d s LEU 43 CO 0.08 0.09 -0.21 0.00 0.23 0.00 0.00 176.35 176.54 3i9d s ALA 44 N 0.83 2.00 0.03 4.21 0.00 -0.52 -3.81 121.76 124.49 3i9d s ALA 44 Ca 0.01 -1.38 -0.30 0.00 0.00 0.00 0.00 51.96 50.29 3i9d s ALA 44 Cb -0.14 -0.25 -0.05 0.00 0.00 0.00 0.00 23.12 22.68 3i9d s ALA 44 CO 0.02 0.35 1.13 -1.58 0.00 0.00 0.00 175.76 175.69 3i9d s HIS 45 N -1.45 3.47 -0.51 0.00 2.46 0.20 -1.96 115.29 117.50 3i9d s HIS 45 Ca 0.11 1.41 0.04 0.00 0.47 0.00 0.00 55.06 57.10 3i9d s HIS 45 Cb -0.09 -3.33 0.17 0.00 -0.13 0.00 0.00 32.58 29.21 3i9d s HIS 45 CO 0.06 -0.90 0.40 -3.47 -2.47 0.00 0.00 174.74 168.36 3i9d n ASP 46 N 4.09 0.73 -0.29 9.88 2.03 -0.65 -3.16 116.55 129.17 3i9d n ASP 46 Ca 0.08 -2.67 0.07 0.00 0.52 0.00 0.00 54.79 52.80 3i9d n ASP 46 Cb 0.48 -0.62 0.18 0.00 -0.72 0.00 0.00 41.12 40.43 3i9d n ASP 46 CO 0.00 0.00 0.00 -0.65 -1.92 0.00 0.00 177.20 174.63 3i9d h PRO 47 N 5.49 0.05 -1.08 -0.67 0.11 -1.96 -2.19 132.00 131.75 3i9d h PRO 47 Ca 0.23 -0.00 -0.64 0.00 0.11 0.00 0.00 66.00 65.69 3i9d h PRO 47 Cb 0.85 -0.01 -0.34 0.00 0.11 0.00 0.00 31.00 31.61 3i9d h PRO 47 CO 0.49 0.03 0.27 0.39 -0.21 0.00 0.00 178.00 178.98 3i9d n GLU 48 N -5.44 3.03 -1.21 1.05 1.02 -1.26 -4.93 120.64 112.90 3i9d n GLU 48 Ca 0.16 -3.67 0.00 0.00 -0.02 0.00 0.00 57.16 53.63 3i9d n GLU 48 Cb 0.53 -2.28 0.00 0.00 -0.02 0.00 0.00 31.44 29.67 3i9d n GLU 48 CO 0.00 0.00 0.00 -1.91 1.18 0.00 0.00 177.13 176.40 3i9d n GLU 49 N -0.78 -0.23 -0.38 3.49 4.07 -0.82 -4.71 120.64 121.28 3i9d n GLU 49 Ca 0.54 -0.11 0.08 0.00 -0.06 0.00 0.00 57.16 57.61 3i9d n GLU 49 Cb 0.70 0.20 0.23 0.00 -0.06 0.00 0.00 31.44 32.52 3i9d n GLU 49 CO 0.00 0.00 0.00 0.36 -0.06 0.00 0.00 177.13 177.43 3i9d n LYS 50 N -0.28 2.91 -4.25 5.31 2.85 -1.26 -4.98 118.16 118.45 3i9d n LYS 50 Ca 0.00 -2.65 -0.21 0.00 -1.05 0.00 0.00 58.31 54.40 3i9d n LYS 50 Cb 0.00 -1.70 -0.12 0.00 -0.65 0.00 0.00 35.03 32.56 3i9d n LYS 50 CO 0.00 0.00 0.00 0.71 -0.05 0.00 0.00 177.40 178.06 3i9d s TYR 51 N -2.39 1.56 0.13 5.58 1.51 -1.26 -5.13 117.35 117.35 3i9d s TYR 51 Ca 0.37 -0.45 -0.04 0.00 -1.01 0.00 0.00 57.07 55.94 3i9d s TYR 51 Cb 0.29 -0.85 0.01 0.00 -0.11 0.00 0.00 41.96 41.30 3i9d s TYR 51 CO 0.10 0.16 0.24 0.36 -1.11 0.00 0.00 175.55 175.30 3i9d n LYS 52 N 1.01 0.34 -1.47 -0.62 0.00 -1.26 -4.98 118.16 111.18 3i9d n LYS 52 Ca -0.19 -0.83 -0.47 0.00 -0.00 0.00 0.00 58.31 56.82 3i9d n LYS 52 Cb 0.54 0.95 -0.03 0.00 -0.00 0.00 0.00 35.03 36.50 3i9d n LYS 52 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 3i9d n LEU 53 N 0.00 -0.08 0.00 -5.58 4.32 -1.26 -1.78 117.00 112.62 3i9d n LEU 53 Ca -0.02 1.15 0.00 0.00 -0.02 0.00 0.00 56.01 57.12 3i9d n LEU 53 Cb 0.20 -1.07 0.00 0.00 -1.62 0.00 0.00 43.42 40.93 3i9d n LEU 53 CO 0.10 -2.35 0.00 0.61 -1.22 0.00 0.00 177.39 174.53 3i9d n GLY 54 N 1.73 2.68 3.71 -0.72 0.00 -1.12 -4.80 105.19 106.68 3i9d n GLY 54 Ca 0.15 -0.55 -0.57 0.00 0.00 0.00 0.00 46.02 45.05 3i9d n GLY 54 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3i9d n ASP 55 N 1.04 2.47 -4.56 1.61 9.92 -0.73 -3.54 116.55 122.76 3i9d n ASP 55 Ca 0.00 1.07 -0.41 0.00 -0.53 0.00 0.00 54.79 54.92 3i9d n ASP 55 Cb 0.00 -1.16 -0.08 0.00 -0.64 0.00 0.00 41.12 39.24 3i9d n ASP 55 CO 0.00 0.00 0.00 -0.69 0.13 0.00 0.00 177.20 176.64 3i9d s VAL 56 N 3.57 5.09 0.41 2.53 1.01 -1.26 -0.71 120.40 131.03 3i9d s VAL 56 Ca 0.98 0.26 0.04 0.00 0.00 0.00 0.00 61.98 63.25 3i9d s VAL 56 Cb -1.04 -3.89 -0.02 0.00 0.00 0.00 0.00 36.38 31.43 3i9d s VAL 56 CO 0.64 -0.13 0.12 0.68 0.00 0.00 0.00 175.10 176.41 3i9d s VAL 57 N 2.22 0.63 -0.01 2.92 -7.23 0.39 -1.95 120.40 117.37 3i9d s VAL 57 Ca 0.16 -2.00 0.02 0.00 -1.81 0.00 0.00 61.98 58.35 3i9d s VAL 57 Cb -0.16 -2.35 -0.00 0.00 0.56 0.00 0.00 36.38 34.43 3i9d s VAL 57 CO 0.12 0.00 -0.07 -1.61 -0.31 0.00 0.00 175.10 173.23 3i9d s GLU 58 N -3.72 0.67 0.26 4.82 2.02 -1.24 -0.44 118.70 121.07 3i9d s GLU 58 Ca 0.24 -0.25 0.07 0.00 0.02 0.00 0.00 54.97 55.05 3i9d s GLU 58 Cb 0.03 -0.65 -0.05 0.00 0.10 0.00 0.00 34.13 33.55 3i9d s GLU 58 CO 0.14 0.12 -0.08 0.96 0.02 0.00 0.00 175.26 176.43 3i9d s ILE 59 N 0.01 1.63 -0.08 -1.63 -0.00 -0.81 0.20 121.20 120.51 3i9d s ILE 59 Ca 0.00 -2.14 0.03 0.00 -0.00 0.00 0.00 60.65 58.54 3i9d s ILE 59 Cb -0.05 -2.35 0.01 0.00 -0.00 0.00 0.00 42.46 40.07 3i9d s ILE 59 CO -0.00 -0.37 -0.16 -0.51 -0.00 0.00 0.00 174.94 173.90 3i9d s ILE 60 N -3.03 1.48 -0.30 8.37 2.07 0.11 -2.66 121.20 127.24 3i9d s ILE 60 Ca 0.28 -0.67 -0.40 0.00 -1.41 0.00 0.00 60.65 58.45 3i9d s ILE 60 Cb 0.03 -1.32 -0.15 0.00 0.13 0.00 0.00 42.46 41.14 3i9d s ILE 60 CO 0.10 0.43 1.80 1.21 -1.91 0.00 0.00 174.94 176.58 3i9d n GLU 61 N 3.80 1.11 -0.95 3.50 2.13 -1.03 -3.25 120.64 125.95 3i9d n GLU 61 Ca -0.21 0.40 0.00 0.00 0.66 0.00 0.00 57.16 58.01 3i9d n GLU 61 Cb 0.52 -2.12 0.00 0.00 0.27 0.00 0.00 31.44 30.11 3i9d n GLU 61 CO 0.00 0.00 0.00 -1.13 -0.41 0.00 0.00 177.13 175.59 3i9d n SER 62 N 5.86 0.00 -4.70 4.31 3.41 -1.23 -4.77 113.62 116.49 3i9d n SER 62 Ca 0.29 -0.62 -0.35 0.00 -0.26 0.00 0.00 58.87 57.93 3i9d n SER 62 Cb 0.13 0.00 0.11 0.00 -0.26 0.00 0.00 64.21 64.19 3i9d n SER 62 CO 0.00 0.00 0.00 -1.14 -0.16 0.00 0.00 175.04 173.74 3i9d n ARG 63 N 0.00 0.46 -2.54 4.33 0.63 -1.26 -4.78 116.66 113.49 3i9d n ARG 63 Ca 0.00 0.23 -0.43 0.00 -0.92 0.00 0.00 57.85 56.73 3i9d n ARG 63 Cb 0.00 -2.46 -0.02 0.00 0.45 0.00 0.00 32.46 30.43 3i9d n ARG 63 CO 0.00 0.00 0.00 -2.14 -2.51 0.00 0.00 177.63 172.98 3i9d s PRO 64 N -3.88 4.27 -0.02 -0.14 0.02 -1.26 -4.61 135.00 129.37 3i9d s PRO 64 Ca 0.76 1.53 -0.04 0.00 0.02 0.00 0.00 61.00 63.27 3i9d s PRO 64 Cb -0.32 -3.68 -0.28 0.00 0.02 0.00 0.00 34.50 30.25 3i9d s PRO 64 CO 0.48 -0.62 0.76 0.82 -0.33 0.00 0.00 177.00 178.11 3i9d h ILE 65 N 5.40 1.04 -1.10 2.83 5.03 -1.86 -3.49 117.51 125.36 3i9d h ILE 65 Ca -0.25 -2.70 0.27 0.00 -0.12 0.00 0.00 64.86 62.07 3i9d h ILE 65 Cb 1.10 2.71 -0.24 0.00 -3.03 0.00 0.00 36.82 37.35 3i9d h ILE 65 CO 0.96 0.81 0.94 -0.94 -0.68 0.00 0.00 178.15 179.24 3i9d s SER 66 N -6.97 -0.04 0.37 1.72 1.04 -1.21 -5.06 113.70 103.54 3i9d s SER 66 Ca -0.11 0.03 -0.20 0.00 0.48 0.00 0.00 55.95 56.15 3i9d s SER 66 Cb 0.07 0.04 -0.15 0.00 0.10 0.00 0.00 66.02 66.08 3i9d s SER 66 CO 0.84 -0.05 0.10 1.17 0.98 0.00 0.00 173.24 176.28 3i9d n LYS 67 N 0.28 0.00 -0.54 4.02 4.81 -1.26 0.34 118.16 125.81 3i9d n LYS 67 Ca 0.02 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.46 3i9d n LYS 67 Cb 0.58 -0.93 0.00 0.00 0.02 0.00 0.00 35.03 34.69 3i9d n LYS 67 CO 0.00 0.00 0.00 -2.13 1.17 0.00 0.00 177.40 176.44 3i9d n ARG 68 N 1.24 0.00 -3.64 1.64 3.00 -1.26 -4.86 116.66 112.78 3i9d n ARG 68 Ca 0.11 0.00 -0.28 0.00 -0.00 0.00 0.00 57.85 57.67 3i9d n ARG 68 Cb 0.37 -3.75 -0.12 0.00 0.00 0.00 0.00 32.46 28.96 3i9d n ARG 68 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.63 177.84 3i9d s LYS 69 N -0.56 1.39 -0.41 -0.14 2.20 0.15 -4.31 119.74 118.06 3i9d s LYS 69 Ca 0.00 -2.30 0.05 0.00 -0.36 0.00 0.00 55.97 53.35 3i9d s LYS 69 Cb 0.00 -2.23 0.47 0.00 -1.51 0.00 0.00 37.83 34.56 3i9d s LYS 69 CO 0.00 -1.26 1.53 0.54 -0.36 0.00 0.00 175.35 175.80 3i9d n ARG 70 N 2.99 2.86 -3.81 4.03 3.00 -1.26 -2.65 116.66 121.83 3i9d n ARG 70 Ca 0.18 -3.63 -0.12 0.00 -0.01 0.00 0.00 57.85 54.26 3i9d n ARG 70 Cb 0.39 -2.16 -0.11 0.00 0.00 0.00 0.00 32.46 30.58 3i9d n ARG 70 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.63 177.57 3i9d s PHE 71 N -3.58 -0.18 -0.10 -1.55 0.08 -1.25 -3.47 117.98 107.94 3i9d s PHE 71 Ca 0.54 0.40 0.04 0.00 0.12 0.00 0.00 56.93 58.03 3i9d s PHE 71 Cb 0.44 0.06 -0.00 0.00 -0.57 0.00 0.00 43.02 42.95 3i9d s PHE 71 CO 0.02 -0.20 -0.24 1.03 -0.10 0.00 0.00 175.22 175.73 3i9d s ARG 72 N -0.43 3.01 0.41 0.44 0.52 -1.20 0.61 118.95 122.30 3i9d s ARG 72 Ca -0.05 -0.88 -0.27 0.00 -0.52 0.00 0.00 55.73 54.01 3i9d s ARG 72 Cb -0.04 -2.30 -0.10 0.00 0.52 0.00 0.00 34.95 33.04 3i9d s ARG 72 CO 0.01 0.20 1.44 0.08 0.02 0.00 0.00 175.30 177.06 3i9d s VAL 73 N 0.29 2.11 -0.20 3.52 1.01 -1.19 -0.71 120.40 125.24 3i9d s VAL 73 Ca -0.17 0.11 -0.19 0.00 0.00 0.00 0.00 61.98 61.72 3i9d s VAL 73 Cb -0.18 -3.07 -0.16 0.00 0.00 0.00 0.00 36.38 32.98 3i9d s VAL 73 CO 0.08 0.02 0.11 -0.11 0.00 0.00 0.00 175.10 175.21 3i9d n LEU 74 N 0.18 1.86 0.00 3.92 -0.00 0.52 -4.80 117.00 118.67 3i9d n LEU 74 Ca 0.03 0.45 0.00 0.00 -0.00 0.00 0.00 56.01 56.49 3i9d n LEU 74 Cb 0.41 -0.94 0.00 0.00 -0.00 0.00 0.00 43.42 42.88 3i9d n LEU 74 CO 0.61 0.18 0.00 -2.11 -0.00 0.00 0.00 177.39 176.07 3i9d n ARG 75 N -4.45 0.00 -1.05 1.96 1.85 -1.22 -5.04 116.66 108.71 3i9d n ARG 75 Ca -0.30 0.00 -0.33 0.00 -1.00 0.00 0.00 57.85 56.22 3i9d n ARG 75 Cb 0.63 0.00 0.13 0.00 -1.05 0.00 0.00 32.46 32.17 3i9d n ARG 75 CO 0.00 0.00 0.00 -1.17 -0.01 0.00 0.00 177.63 176.45 3i9d s LEU 76 N 0.00 3.10 0.00 2.89 2.96 -1.26 -3.71 118.68 122.66 3i9d s LEU 76 Ca 0.00 2.36 0.00 0.00 -0.22 0.00 0.00 54.13 56.27 3i9d s LEU 76 Cb 0.00 -4.59 0.00 0.00 0.50 0.00 0.00 46.19 42.10 3i9d s LEU 76 CO 0.00 -2.74 0.00 0.52 -1.32 0.00 0.00 176.35 172.81 3i9d n VAL 77 N -3.43 0.00 -1.63 1.68 0.31 -0.82 -4.95 118.33 109.50 3i9d n VAL 77 Ca 0.13 0.00 -0.02 0.00 -0.01 0.00 0.00 64.34 64.44 3i9d n VAL 77 Cb 0.51 0.10 -0.02 0.00 -0.91 0.00 0.00 33.84 33.52 3i9d n VAL 77 CO 0.00 0.00 0.00 1.21 -1.32 0.00 0.00 176.83 176.72 3i9d n GLU 78 N 0.00 0.00 -1.03 5.55 2.13 -1.14 -4.97 120.64 121.17 3i9d n GLU 78 Ca 0.00 -0.29 -0.40 0.00 0.66 0.00 0.00 57.16 57.13 3i9d n GLU 78 Cb 0.00 0.46 -0.06 0.00 0.27 0.00 0.00 31.44 32.11 3i9d n GLU 78 CO 0.00 0.00 0.00 0.45 -0.41 0.00 0.00 177.13 177.17 3i9d n SER 79 N 0.00 0.69 0.00 4.31 2.88 -1.26 -4.09 113.62 116.15 3i9d n SER 79 Ca -0.08 0.71 0.00 0.00 -1.33 0.00 0.00 58.87 58.17 3i9d n SER 79 Cb 0.37 -0.52 0.00 0.00 -0.75 0.00 0.00 64.21 63.31 3i9d n SER 79 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 3i9d n GLY 80 N 2.32 0.40 3.48 0.46 0.00 -1.23 -4.93 105.19 105.68 3i9d n GLY 80 Ca 0.18 0.08 -0.63 0.00 0.00 0.00 0.00 46.02 45.65 3i9d n GLY 80 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i9d n ARG 81 N 0.00 0.00 -0.04 1.61 1.74 -1.26 -4.75 116.66 113.96 3i9d n ARG 81 Ca 0.00 0.00 -0.04 0.00 -0.77 0.00 0.00 57.85 57.04 3i9d n ARG 81 Cb 0.00 -1.43 -0.08 0.00 -1.02 0.00 0.00 32.46 29.93 3i9d n ARG 81 CO 0.00 0.00 0.00 -1.33 -1.52 0.00 0.00 177.63 174.78 3i9d n MET 82 N 4.60 2.14 0.10 5.56 2.81 -1.26 -4.14 117.12 126.94 3i9d n MET 82 Ca 0.35 -0.02 0.04 0.00 -1.81 0.00 0.00 57.70 56.27 3i9d n MET 82 Cb -0.05 -1.26 0.24 0.00 -0.71 0.00 0.00 33.22 31.44 3i9d n MET 82 CO 0.00 0.00 0.00 -0.40 1.51 0.00 0.00 175.97 177.08 3i9d n ASP 83 N -2.32 0.23 -0.07 7.83 5.75 -1.26 -0.77 116.55 125.94 3i9d n ASP 83 Ca -0.15 0.48 -0.06 0.00 -0.01 0.00 0.00 54.79 55.05 3i9d n ASP 83 Cb 0.77 -0.45 -0.03 0.00 -1.03 0.00 0.00 41.12 40.38 3i9d n ASP 83 CO 0.00 0.00 0.00 -0.07 -0.11 0.00 0.00 177.20 177.02 3i9d h LEU 84 N 0.00 0.00 0.00 -2.12 3.38 -1.98 -3.06 115.31 111.53 3i9d h LEU 84 Ca 0.00 -0.12 0.00 0.00 0.09 0.00 0.00 57.88 57.85 3i9d h LEU 84 Cb 0.49 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.24 3i9d h LEU 84 CO 0.00 0.79 0.11 0.52 0.09 0.00 0.00 178.44 179.95 3i9d n VAL 85 N -4.64 0.95 -0.04 1.22 0.31 0.05 -0.77 118.33 115.42 3i9d n VAL 85 Ca -0.09 0.34 -0.02 0.00 -0.01 0.00 0.00 64.34 64.57 3i9d n VAL 85 Cb 0.26 -1.34 -0.01 0.00 -0.91 0.00 0.00 33.84 31.84 3i9d n VAL 85 CO 0.00 0.00 0.00 -0.33 -1.32 0.00 0.00 176.83 175.18 3i9d h GLU 86 N 0.00 0.00 -1.03 5.55 4.39 -1.31 -2.84 114.58 119.34 3i9d h GLU 86 Ca 0.00 0.00 0.37 0.00 0.34 0.00 0.00 59.36 60.07 3i9d h GLU 86 Cb 0.21 0.00 -0.16 0.00 -0.10 0.00 0.00 28.75 28.70 3i9d h GLU 86 CO 0.00 0.00 0.58 0.87 -1.16 0.00 0.00 179.01 179.30 3i9d h LYS 87 N -0.65 0.17 -0.21 2.33 1.79 -0.84 0.35 116.57 119.51 3i9d h LYS 87 Ca 0.00 -0.01 -0.12 0.00 -2.18 0.00 0.00 60.65 58.34 3i9d h LYS 87 Cb 0.20 -0.04 -0.00 0.00 -1.58 0.00 0.00 32.23 30.81 3i9d h LYS 87 CO 0.00 0.11 -0.33 -0.92 -1.08 0.00 0.00 179.45 177.23 3i9d h TYR 88 N 0.17 0.74 0.00 -1.35 3.20 -1.49 -2.74 116.97 115.50 3i9d h TYR 88 Ca 0.79 -0.25 -0.06 0.00 3.14 0.00 0.00 58.73 62.35 3i9d h TYR 88 Cb 1.98 -0.14 -0.01 0.00 1.54 0.00 0.00 36.73 40.10 3i9d h TYR 88 CO -0.01 0.98 -0.51 -0.07 -1.64 0.00 0.00 178.16 176.91 3i9d h LEU 89 N 0.28 0.00 -0.20 2.82 3.38 -0.24 -3.15 115.31 118.18 3i9d h LEU 89 Ca 0.02 0.00 -0.16 0.00 0.09 0.00 0.00 57.88 57.83 3i9d h LEU 89 Cb 0.91 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.64 3i9d h LEU 89 CO 0.08 0.26 -0.78 0.40 0.09 0.00 0.00 178.44 178.49 3i9d h ILE 90 N 0.00 1.42 -0.14 1.22 1.08 -0.61 -1.47 117.51 119.01 3i9d h ILE 90 Ca -0.02 -2.79 0.02 0.00 -0.39 0.00 0.00 64.86 61.68 3i9d h ILE 90 Cb 1.22 2.56 -0.02 0.00 -3.07 0.00 0.00 36.82 37.51 3i9d h ILE 90 CO 0.03 0.76 0.01 -0.09 -0.69 0.00 0.00 178.15 178.17 3i9d h ARG 91 N 0.00 0.06 -0.13 2.37 2.43 -1.45 -0.09 114.38 117.57 3i9d h ARG 91 Ca -0.01 -0.00 -0.13 0.00 -0.81 0.00 0.00 59.98 59.02 3i9d h ARG 91 Cb 1.50 -0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 31.03 3i9d h ARG 91 CO 0.10 0.04 -0.51 0.00 -1.51 0.00 0.00 179.97 178.09 3i9d h ARG 92 N 0.06 0.35 0.00 0.20 2.47 -1.51 -2.54 114.38 113.41 3i9d h ARG 92 Ca 0.06 -0.20 -0.03 0.00 -1.26 0.00 0.00 59.98 58.55 3i9d h ARG 92 Cb 0.07 0.02 -0.00 0.00 -1.65 0.00 0.00 29.97 28.40 3i9d h ARG 92 CO -0.10 0.77 -0.13 0.37 0.56 0.00 0.00 179.97 181.44 3i9d h GLN 93 N 0.27 0.00 -0.03 0.04 4.15 -0.67 -2.60 115.11 116.27 3i9d h GLN 93 Ca 0.01 0.00 -0.06 0.00 0.77 0.00 0.00 58.65 59.37 3i9d h GLN 93 Cb 0.99 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.68 3i9d h GLN 93 CO 0.08 0.13 -0.20 -0.91 -1.93 0.00 0.00 178.83 176.00 3i9d h ASN 94 N 0.00 0.23 -0.96 -0.69 2.35 -0.61 -3.30 115.58 112.61 3i9d h ASN 94 Ca -0.00 -0.69 0.29 0.00 -0.55 0.00 0.00 56.30 55.34 3i9d h ASN 94 Cb 0.35 -0.07 -0.17 0.00 0.05 0.00 0.00 38.32 38.48 3i9d h ASN 94 CO 0.02 0.88 0.17 1.88 -1.65 0.00 0.00 177.43 178.73 3i9d h TYR 95 N -0.41 0.21 -0.99 1.19 0.05 -1.27 1.17 116.97 116.93 3i9d h TYR 95 Ca -0.02 0.06 0.23 0.00 0.05 0.00 0.00 58.73 59.06 3i9d h TYR 95 Cb 0.89 0.06 -0.12 0.00 1.01 0.00 0.00 36.73 38.57 3i9d h TYR 95 CO 0.15 -0.38 0.57 1.49 -1.05 0.00 0.00 178.16 178.95 3i9d h GLU 96 N 0.06 0.57 0.00 4.88 4.57 -1.63 0.31 114.58 123.35 3i9d h GLU 96 Ca 0.63 -0.03 0.00 0.00 -1.18 0.00 0.00 59.36 58.77 3i9d h GLU 96 Cb 1.37 -0.13 0.00 0.00 -0.16 0.00 0.00 28.75 29.83 3i9d h GLU 96 CO -0.82 0.38 0.00 0.43 -1.18 0.00 0.00 179.01 177.82 3i9d n SER 97 N -4.88 0.00 -0.12 1.04 7.64 0.40 -3.54 113.62 114.15 3i9d n SER 97 Ca 0.26 -1.25 -0.18 0.00 1.01 0.00 0.00 58.87 58.70 3i9d n SER 97 Cb 0.70 0.00 -0.12 0.00 -1.01 0.00 0.00 64.21 63.78 3i9d n SER 97 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 3i9d n LEU 98 N -0.86 2.94 -0.51 -3.43 4.77 0.11 -5.01 117.00 115.00 3i9d n LEU 98 Ca 0.17 -0.11 -0.07 0.00 -0.03 0.00 0.00 56.01 55.97 3i9d n LEU 98 Cb 0.08 -0.92 -0.01 0.00 -2.33 0.00 0.00 43.42 40.24 3i9d n LEU 98 CO 0.13 0.93 0.08 -1.54 -1.33 0.00 0.00 177.39 175.66 3i9d n SER 99 N -3.30 0.04 -4.52 -1.43 3.41 -1.12 -4.38 113.62 102.32 3i9d n SER 99 Ca -0.45 0.13 -0.25 0.00 -0.26 0.00 0.00 58.87 58.04 3i9d n SER 99 Cb 0.99 -0.10 -0.14 0.00 -0.26 0.00 0.00 64.21 64.70 3i9d n SER 99 CO 0.00 0.00 0.00 1.17 -0.16 0.00 0.00 175.04 176.05 3i9d n LYS 100 N 0.25 0.32 0.00 4.33 3.00 -1.26 -5.12 118.16 119.67 3i9d n LYS 100 Ca 0.03 -0.25 0.00 0.00 -0.00 0.00 0.00 58.31 58.08 3i9d n LYS 100 Cb 0.00 -2.24 0.00 0.00 0.00 0.00 0.00 35.03 32.79 3i9d n LYS 100 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.40 175.27