#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1whw n SER 31 N 0.00 1.99 -0.22 1.61 2.88 -1.26 -4.85 113.62 113.77 1whw n SER 31 Ca 0.00 1.12 -0.04 0.00 -1.33 0.00 0.00 58.87 58.62 1whw n SER 31 Cb 0.00 -1.28 0.02 0.00 -0.75 0.00 0.00 64.21 62.21 1whw n SER 31 CO 0.00 0.00 0.00 -1.28 -1.23 0.00 0.00 175.04 172.53 1whw h SER 32 N 4.43 -1.08 0.00 -3.46 0.87 -2.03 -3.48 113.55 108.80 1whw h SER 32 Ca -0.45 0.23 0.00 0.00 -1.23 0.00 0.00 61.79 60.34 1whw h SER 32 Cb 1.31 0.56 0.00 0.00 -0.44 0.00 0.00 62.40 63.84 1whw h SER 32 CO 0.77 -0.29 0.00 0.61 -0.53 0.00 0.00 176.83 177.39 1whw n GLY 33 N -1.45 -0.23 3.26 5.77 0.00 -1.26 -4.94 105.19 106.35 1whw n GLY 33 Ca 0.06 -1.03 -0.44 0.00 0.00 0.00 0.00 46.02 44.61 1whw n GLY 33 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1whw s SER 34 N -4.00 6.17 -0.12 1.61 1.04 -1.26 -5.04 113.70 112.10 1whw s SER 34 Ca 0.00 -2.36 0.02 0.00 0.48 0.00 0.00 55.95 54.08 1whw s SER 34 Cb 0.00 -2.11 -0.01 0.00 0.10 0.00 0.00 66.02 64.00 1whw s SER 34 CO 0.00 -0.63 -0.18 -0.94 0.98 0.00 0.00 173.24 172.47 1whw s SER 35 N 2.34 3.58 -0.37 7.02 1.04 -1.26 -5.00 113.70 121.05 1whw s SER 35 Ca 0.12 -0.44 0.05 0.00 0.48 0.00 0.00 55.95 56.16 1whw s SER 35 Cb -0.19 -1.52 0.26 0.00 0.10 0.00 0.00 66.02 64.67 1whw s SER 35 CO -0.04 0.16 1.23 0.61 0.98 0.00 0.00 173.24 176.18 1whw n GLY 36 N 3.55 0.05 3.41 7.32 0.00 -1.26 -5.14 105.19 113.13 1whw n GLY 36 Ca -0.19 0.11 -0.33 0.00 0.00 0.00 0.00 46.02 45.62 1whw n GLY 36 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1whw s SER 37 N -0.72 4.14 -0.23 1.61 0.15 -1.26 -4.96 113.70 112.43 1whw s SER 37 Ca 0.16 -0.27 0.01 0.00 0.70 0.00 0.00 55.95 56.55 1whw s SER 37 Cb 0.26 -1.49 0.24 0.00 -1.71 0.00 0.00 66.02 63.32 1whw s SER 37 CO -0.08 0.20 1.65 0.61 1.20 0.00 0.00 173.24 176.83 1whw n GLY 38 N 3.27 3.42 3.88 9.45 0.00 -1.26 -4.88 105.19 119.07 1whw n GLY 38 Ca -0.18 -0.68 -0.34 0.00 0.00 0.00 0.00 46.02 44.83 1whw n GLY 38 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1whw s ARG 39 N -1.48 3.65 -0.08 1.61 3.52 -1.26 -0.09 118.95 124.81 1whw s ARG 39 Ca 0.25 0.00 -0.04 0.00 -0.13 0.00 0.00 55.73 55.82 1whw s ARG 39 Cb 0.21 -3.01 0.04 0.00 -1.56 0.00 0.00 34.95 30.63 1whw s ARG 39 CO 0.02 0.59 0.18 -0.51 -0.81 0.00 0.00 175.30 174.77 1whw s LEU 40 N -1.97 0.38 -0.07 -0.88 1.43 0.08 -4.28 118.68 113.38 1whw s LEU 40 Ca 0.32 0.37 -0.22 0.00 -1.03 0.00 0.00 54.13 53.57 1whw s LEU 40 Cb -0.13 0.44 -0.04 0.00 0.03 0.00 0.00 46.19 46.48 1whw s LEU 40 CO 0.18 -0.18 0.63 0.12 0.23 0.00 0.00 176.35 177.33 1whw s PHE 41 N 1.57 3.57 0.00 0.29 5.36 -0.77 -2.03 117.98 125.97 1whw s PHE 41 Ca -0.05 1.15 0.04 0.00 -0.96 0.00 0.00 56.93 57.11 1whw s PHE 41 Cb -0.12 -2.72 -0.01 0.00 -0.34 0.00 0.00 43.02 39.83 1whw s PHE 41 CO -0.07 0.14 -0.14 0.08 -1.46 0.00 0.00 175.22 173.77 1whw s VAL 42 N 0.65 1.10 0.20 3.12 1.01 -1.00 -1.26 120.40 124.22 1whw s VAL 42 Ca 0.34 -0.69 -0.02 0.00 0.00 0.00 0.00 61.98 61.61 1whw s VAL 42 Cb -0.17 -0.94 -0.04 0.00 0.00 0.00 0.00 36.38 35.24 1whw s VAL 42 CO 0.16 0.24 0.15 0.00 0.00 0.00 0.00 175.10 175.65 1whw s ARG 43 N -0.52 1.22 -0.36 2.72 1.70 -1.14 -1.51 118.95 121.06 1whw s ARG 43 Ca 0.05 -1.60 -0.01 0.00 -0.47 0.00 0.00 55.73 53.70 1whw s ARG 43 Cb -0.06 0.28 0.00 0.00 -0.57 0.00 0.00 34.95 34.61 1whw s ARG 43 CO -0.00 -0.40 0.31 -1.71 -1.08 0.00 0.00 175.30 172.41 1whw n ASN 44 N -0.27 -2.50 -4.83 -2.89 5.15 0.51 -2.37 115.26 108.06 1whw n ASN 44 Ca 0.02 -0.17 -0.35 0.00 -0.60 0.00 0.00 54.58 53.48 1whw n ASN 44 Cb 0.66 -1.83 -0.06 0.00 -0.53 0.00 0.00 39.78 38.02 1whw n ASN 44 CO 0.00 0.00 0.00 -0.76 1.40 0.00 0.00 177.26 177.90 1whw s LEU 45 N -3.09 4.23 -0.09 1.20 2.01 -0.19 -4.35 118.68 118.40 1whw s LEU 45 Ca 0.07 1.34 -0.25 0.00 0.01 0.00 0.00 54.13 55.29 1whw s LEU 45 Cb -0.03 -3.76 -0.03 0.00 0.01 0.00 0.00 46.19 42.39 1whw s LEU 45 CO 0.21 -0.06 0.80 -0.55 1.01 0.00 0.00 176.35 177.76 1whw s SER 46 N -1.90 7.05 0.29 2.29 0.15 -1.26 -4.14 113.70 116.17 1whw s SER 46 Ca 0.47 1.27 0.03 0.00 0.70 0.00 0.00 55.95 58.41 1whw s SER 46 Cb -0.14 -2.46 0.60 0.00 -1.71 0.00 0.00 66.02 62.31 1whw s SER 46 CO 0.20 -0.24 1.83 1.88 1.20 0.00 0.00 173.24 178.10 1whw h TYR 47 N 6.98 1.12 0.00 3.44 0.05 -1.97 0.31 116.97 126.90 1whw h TYR 47 Ca -0.37 0.03 0.00 0.00 0.05 0.00 0.00 58.73 58.44 1whw h TYR 47 Cb 1.18 -0.35 0.00 0.00 1.01 0.00 0.00 36.73 38.57 1whw h TYR 47 CO 0.68 0.41 0.00 0.25 -1.05 0.00 0.00 178.16 178.45 1whw n THR 48 N -4.64 1.19 -2.97 -2.88 -2.24 -1.26 -4.62 114.28 96.86 1whw n THR 48 Ca 0.20 0.70 -0.35 0.00 -2.27 0.00 0.00 64.05 62.32 1whw n THR 48 Cb 0.40 -1.70 -0.06 0.00 -2.10 0.00 0.00 70.33 66.86 1whw n THR 48 CO 0.00 0.00 0.00 -0.44 -0.57 0.00 0.00 175.07 174.06 1whw s SER 49 N -3.87 7.09 0.09 3.42 0.01 0.11 -5.08 113.70 115.47 1whw s SER 49 Ca -0.02 1.56 0.08 0.00 1.31 0.00 0.00 55.95 58.88 1whw s SER 49 Cb 0.05 -2.48 -0.04 0.00 0.21 0.00 0.00 66.02 63.77 1whw s SER 49 CO 0.17 -0.09 -0.15 -0.44 0.41 0.00 0.00 173.24 173.14 1whw s SER 50 N -1.81 4.05 0.51 2.44 0.01 -1.26 -4.96 113.70 112.69 1whw s SER 50 Ca 0.49 -0.45 0.36 0.00 1.31 0.00 0.00 55.95 57.66 1whw s SER 50 Cb -0.15 -0.67 1.24 0.00 0.21 0.00 0.00 66.02 66.64 1whw s SER 50 CO 0.20 0.20 1.29 1.21 0.41 0.00 0.00 173.24 176.55 1whw n GLU 51 N 1.00 0.01 -0.02 12.44 2.13 -1.26 0.19 120.64 135.13 1whw n GLU 51 Ca -0.15 0.94 -0.16 0.00 0.66 0.00 0.00 57.16 58.45 1whw n GLU 51 Cb 0.52 -2.23 -0.12 0.00 0.27 0.00 0.00 31.44 29.88 1whw n GLU 51 CO 0.00 0.00 0.00 1.49 -0.41 0.00 0.00 177.13 178.21 1whw h GLU 52 N 0.00 0.19 -0.80 5.31 4.22 -2.00 -3.13 114.58 118.37 1whw h GLU 52 Ca 0.67 -0.22 0.17 0.00 0.08 0.00 0.00 59.36 60.06 1whw h GLU 52 Cb 3.05 0.07 -0.11 0.00 0.50 0.00 0.00 28.75 32.26 1whw h GLU 52 CO -0.01 0.98 0.30 -0.44 -2.18 0.00 0.00 179.01 177.66 1whw h ASP 53 N -0.50 0.22 0.61 1.04 5.19 0.18 -1.86 116.42 121.30 1whw h ASP 53 Ca -0.04 0.14 -0.03 0.00 -0.62 0.00 0.00 57.03 56.47 1whw h ASP 53 Cb 1.10 0.14 0.01 0.00 0.18 0.00 0.00 39.33 40.75 1whw h ASP 53 CO 0.06 0.03 -0.29 -0.07 -3.12 0.00 0.00 179.24 175.85 1whw h LEU 54 N 0.38 -0.69 -0.77 1.55 3.38 -1.58 -2.60 115.31 114.98 1whw h LEU 54 Ca 0.47 -0.00 0.14 0.00 0.09 0.00 0.00 57.88 58.58 1whw h LEU 54 Cb 0.80 0.18 -0.14 0.00 0.09 0.00 0.00 40.66 41.58 1whw h LEU 54 CO -0.48 -0.45 -0.28 -0.33 0.09 0.00 0.00 178.44 176.99 1whw h GLU 55 N -0.89 -0.05 -0.49 1.13 5.08 -1.30 0.98 114.58 119.04 1whw h GLU 55 Ca -0.08 0.00 0.09 0.00 -1.00 0.00 0.00 59.36 58.37 1whw h GLU 55 Cb 0.65 0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.89 1whw h GLU 55 CO 0.14 -0.04 0.33 0.87 -1.00 0.00 0.00 179.01 179.31 1whw h LYS 56 N -0.05 0.27 0.11 2.33 1.57 -1.30 1.42 116.57 120.92 1whw h LYS 56 Ca 0.33 -0.02 -0.01 0.00 -1.87 0.00 0.00 60.65 59.09 1whw h LYS 56 Cb 0.58 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 32.83 1whw h LYS 56 CO -0.81 0.18 -0.05 1.25 -0.57 0.00 0.00 179.45 179.45 1whw h LEU 57 N 0.28 -0.12 0.41 2.94 5.85 0.12 -3.14 115.31 121.64 1whw h LEU 57 Ca 0.22 -0.34 -0.02 0.00 0.84 0.00 0.00 57.88 58.59 1whw h LEU 57 Cb 0.52 0.03 0.00 0.00 0.37 0.00 0.00 40.66 41.59 1whw h LEU 57 CO -0.05 0.49 -0.20 -0.26 -0.34 0.00 0.00 178.44 178.09 1whw h PHE 58 N -0.96 -0.51 -1.00 1.25 0.04 -0.23 -3.27 116.94 112.27 1whw h PHE 58 Ca -0.01 -0.01 0.37 0.00 2.80 0.00 0.00 57.97 61.11 1whw h PHE 58 Cb 0.46 0.17 -0.18 0.00 2.20 0.00 0.00 35.95 38.60 1whw h PHE 58 CO 0.09 -0.31 0.40 1.03 -0.60 0.00 0.00 178.31 178.92 1whw h SER 59 N -1.14 0.12 -0.95 2.17 0.87 0.18 0.58 113.55 115.38 1whw h SER 59 Ca -0.06 0.26 0.30 0.00 -1.23 0.00 0.00 61.79 61.06 1whw h SER 59 Cb 0.43 0.32 -0.16 0.00 -0.44 0.00 0.00 62.40 62.55 1whw h SER 59 CO 0.09 -0.39 0.34 0.00 -0.53 0.00 0.00 176.83 176.34 1whw h ALA 60 N 1.98 1.58 -0.39 6.23 0.00 -1.59 0.45 119.26 127.53 1whw h ALA 60 Ca 0.77 0.24 -0.10 0.00 0.00 0.00 0.00 54.91 55.83 1whw h ALA 60 Cb 1.92 0.33 -0.01 0.00 0.00 0.00 0.00 17.79 20.03 1whw h ALA 60 CO -0.79 -0.60 -0.15 1.88 0.00 0.00 0.00 179.25 179.59 1whw h TYR 61 N 0.17 0.89 -2.52 0.00 -1.99 0.02 -3.48 116.97 110.06 1whw h TYR 61 Ca 0.66 -0.21 0.16 0.00 2.00 0.00 0.00 58.73 61.34 1whw h TYR 61 Cb 1.47 -0.21 -0.04 0.00 2.00 0.00 0.00 36.73 39.95 1whw h TYR 61 CO -0.20 0.94 0.57 0.20 -0.00 0.00 0.00 178.16 179.68 1whw s GLY 62 N -3.54 0.08 -0.13 3.88 0.00 0.16 -4.97 107.32 102.79 1whw s GLY 62 Ca -0.12 -0.29 -0.29 0.00 0.00 0.00 0.00 44.72 44.01 1whw s GLY 62 CO 0.83 2.12 1.55 2.56 0.00 0.00 0.00 173.10 180.15 1whw s PRO 63 N -2.28 4.09 -0.02 2.90 0.04 -1.26 -4.06 135.00 134.41 1whw s PRO 63 Ca 0.21 1.91 -0.30 0.00 0.04 0.00 0.00 61.00 62.86 1whw s PRO 63 Cb -0.02 -3.94 -0.03 0.00 0.04 0.00 0.00 34.50 30.54 1whw s PRO 63 CO 0.05 -0.93 0.98 -0.51 0.04 0.00 0.00 177.00 176.62 1whw s LEU 64 N 4.22 4.35 0.05 -3.56 1.43 -1.26 -1.37 118.68 122.53 1whw s LEU 64 Ca 0.68 1.63 0.13 0.00 -1.03 0.00 0.00 54.13 55.54 1whw s LEU 64 Cb -0.28 -3.55 -0.17 0.00 0.03 0.00 0.00 46.19 42.22 1whw s LEU 64 CO 0.26 -0.29 0.88 -1.28 0.23 0.00 0.00 176.35 176.15 1whw h SER 65 N 6.85 0.00 -2.96 2.29 0.87 -0.23 -3.44 113.55 116.93 1whw h SER 65 Ca -0.39 0.00 0.08 0.00 -1.23 0.00 0.00 61.79 60.25 1whw h SER 65 Cb 1.21 0.00 -0.27 0.00 -0.44 0.00 0.00 62.40 62.90 1whw h SER 65 CO 0.77 0.80 0.46 -0.70 -0.53 0.00 0.00 176.83 177.63 1whw s GLU 66 N -2.76 0.45 0.04 2.24 2.12 -0.87 -4.99 118.70 114.93 1whw s GLU 66 Ca -0.02 0.59 0.09 0.00 0.36 0.00 0.00 54.97 55.98 1whw s GLU 66 Cb 0.08 0.19 -0.03 0.00 0.26 0.00 0.00 34.13 34.63 1whw s GLU 66 CO 0.81 -0.06 -0.24 -1.17 -0.54 0.00 0.00 175.26 174.05 1whw s LEU 67 N 0.53 2.16 -0.15 2.70 2.96 -1.26 -1.28 118.68 124.33 1whw s LEU 67 Ca 0.00 -0.56 0.00 0.00 -0.22 0.00 0.00 54.13 53.35 1whw s LEU 67 Cb -0.05 -1.18 0.03 0.00 0.50 0.00 0.00 46.19 45.49 1whw s LEU 67 CO -0.09 0.23 -0.13 -2.28 -1.32 0.00 0.00 176.35 172.76 1whw s HIS 68 N -0.79 2.13 -0.38 5.38 5.65 -0.45 -5.00 115.29 121.84 1whw s HIS 68 Ca 0.10 -1.23 0.01 0.00 0.25 0.00 0.00 55.06 54.19 1whw s HIS 68 Cb -0.10 -1.56 0.12 0.00 -1.18 0.00 0.00 32.58 29.87 1whw s HIS 68 CO 0.02 -0.67 0.18 -0.47 -0.65 0.00 0.00 174.74 173.15 1whw s TYR 69 N 1.50 1.66 0.31 3.88 5.04 -1.26 -2.56 117.35 125.92 1whw s TYR 69 Ca 0.04 -2.04 -0.29 0.00 -2.44 0.00 0.00 57.07 52.34 1whw s TYR 69 Cb -0.13 -1.66 -0.10 0.00 0.35 0.00 0.00 41.96 40.41 1whw s TYR 69 CO -0.10 -0.82 1.23 -1.25 -1.34 0.00 0.00 175.55 173.26 1whw s PRO 70 N 0.94 4.47 -0.06 4.97 0.04 -1.26 -5.04 135.00 139.05 1whw s PRO 70 Ca 0.15 2.06 -0.02 0.00 0.04 0.00 0.00 61.00 63.22 1whw s PRO 70 Cb -0.22 -3.12 0.04 0.00 0.04 0.00 0.00 34.50 31.24 1whw s PRO 70 CO -0.09 -0.03 0.12 0.42 0.04 0.00 0.00 177.00 177.46 1whw s ILE 71 N -1.14 -0.09 0.22 0.56 -1.09 -1.26 -3.99 121.20 114.40 1whw s ILE 71 Ca 0.47 0.23 -0.32 0.00 -2.23 0.00 0.00 60.65 58.80 1whw s ILE 71 Cb -0.37 -0.21 -0.12 0.00 -1.58 0.00 0.00 42.46 40.18 1whw s ILE 71 CO 0.48 0.09 1.66 -0.67 -1.23 0.00 0.00 174.94 175.28 1whw n ASP 72 N 4.44 3.76 0.00 3.58 2.03 -0.68 -4.81 116.55 124.87 1whw n ASP 72 Ca -0.22 1.08 0.10 0.00 0.52 0.00 0.00 54.79 56.27 1whw n ASP 72 Cb 0.51 -1.55 0.60 0.00 -0.72 0.00 0.00 41.12 39.96 1whw n ASP 72 CO 0.00 0.00 0.00 -0.24 -1.92 0.00 0.00 177.20 175.04 1whw n SER 73 N 3.46 0.00 -0.09 1.67 2.88 -1.26 0.49 113.62 120.77 1whw n SER 73 Ca 0.15 -0.99 -0.16 0.00 -1.33 0.00 0.00 58.87 56.54 1whw n SER 73 Cb 0.34 0.00 -0.05 0.00 -0.75 0.00 0.00 64.21 63.75 1whw n SER 73 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 1whw n LEU 74 N -0.89 1.74 0.02 2.46 4.77 -1.26 -4.68 117.00 119.17 1whw n LEU 74 Ca 0.15 0.30 0.11 0.00 -0.03 0.00 0.00 56.01 56.54 1whw n LEU 74 Cb 0.07 -0.69 -0.02 0.00 -2.33 0.00 0.00 43.42 40.46 1whw n LEU 74 CO 0.11 0.05 -0.11 0.35 -1.33 0.00 0.00 177.39 176.46 1whw n THR 75 N -4.19 0.16 -1.90 -5.08 -2.24 -1.24 -4.96 114.28 94.83 1whw n THR 75 Ca -0.28 -0.28 -0.13 0.00 -2.27 0.00 0.00 64.05 61.09 1whw n THR 75 Cb 0.62 0.20 -0.03 0.00 -2.10 0.00 0.00 70.33 69.03 1whw n THR 75 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 1whw n LYS 76 N -2.02 -0.99 -4.57 -0.78 4.76 0.18 -4.99 118.16 109.76 1whw n LYS 76 Ca 0.01 0.76 -0.25 0.00 -2.87 0.00 0.00 58.31 55.97 1whw n LYS 76 Cb 0.45 -4.92 -0.14 0.00 -1.84 0.00 0.00 35.03 28.59 1whw n LYS 76 CO 0.00 0.00 0.00 0.15 -1.37 0.00 0.00 177.40 176.18 1whw s LYS 77 N -4.04 1.30 0.68 1.97 1.02 -1.24 -4.77 119.74 114.66 1whw s LYS 77 Ca 0.00 -0.94 -0.14 0.00 0.02 0.00 0.00 55.97 54.91 1whw s LYS 77 Cb 0.00 -1.42 0.01 0.00 -0.52 0.00 0.00 37.83 35.90 1whw s LYS 77 CO 0.00 0.36 1.11 -1.25 -0.92 0.00 0.00 175.35 174.64 1whw s PRO 78 N -1.25 2.71 0.00 -1.68 0.04 -1.26 -1.68 135.00 131.88 1whw s PRO 78 Ca 0.07 1.34 0.29 0.00 0.04 0.00 0.00 61.00 62.74 1whw s PRO 78 Cb -0.09 -1.94 1.34 0.00 0.04 0.00 0.00 34.50 33.85 1whw s PRO 78 CO 0.02 -1.32 1.91 1.63 0.04 0.00 0.00 177.00 179.28 1whw n LYS 79 N -2.62 1.20 -1.00 4.56 4.01 -1.26 -4.79 118.16 118.26 1whw n LYS 79 Ca 0.10 -0.48 0.00 0.00 -0.51 0.00 0.00 58.31 57.42 1whw n LYS 79 Cb 0.52 -1.49 0.00 0.00 -0.51 0.00 0.00 35.03 33.55 1whw n LYS 79 CO 0.00 0.00 0.00 0.41 -1.11 0.00 0.00 177.40 176.70 1whw n GLY 80 N 1.15 1.00 3.48 0.72 0.00 -1.26 -4.83 105.19 105.46 1whw n GLY 80 Ca 0.19 -0.28 -0.17 0.00 0.00 0.00 0.00 46.02 45.76 1whw n GLY 80 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1whw s PHE 81 N -2.38 -0.60 0.28 1.61 -0.12 -1.26 0.19 117.98 115.70 1whw s PHE 81 Ca 0.00 1.00 -0.20 0.00 -0.05 0.00 0.00 56.93 57.69 1whw s PHE 81 Cb 0.00 0.38 0.05 0.00 -0.63 0.00 0.00 43.02 42.82 1whw s PHE 81 CO 0.00 -0.59 0.86 0.00 -0.05 0.00 0.00 175.22 175.44 1whw s ALA 82 N -1.29 -1.18 -0.11 1.99 0.00 -0.57 -4.26 121.76 116.35 1whw s ALA 82 Ca -0.11 -0.42 -0.01 0.00 0.00 0.00 0.00 51.96 51.42 1whw s ALA 82 Cb -0.01 0.73 0.03 0.00 0.00 0.00 0.00 23.12 23.87 1whw s ALA 82 CO 0.09 -1.03 -0.04 -0.06 0.00 0.00 0.00 175.76 174.72 1whw s PHE 83 N -2.78 1.17 -0.05 0.00 0.40 -1.06 -2.37 117.98 113.29 1whw s PHE 83 Ca 0.15 -0.55 -0.02 0.00 -0.60 0.00 0.00 56.93 55.91 1whw s PHE 83 Cb -0.04 -1.07 -0.04 0.00 0.51 0.00 0.00 43.02 42.39 1whw s PHE 83 CO 0.08 -0.46 0.07 0.08 0.70 0.00 0.00 175.22 175.69 1whw s VAL 84 N 1.81 4.73 -0.21 -0.44 1.01 -0.86 -1.34 120.40 125.10 1whw s VAL 84 Ca 0.04 -0.24 -0.02 0.00 0.00 0.00 0.00 61.98 61.76 1whw s VAL 84 Cb -0.13 -3.09 0.06 0.00 0.00 0.00 0.00 36.38 33.23 1whw s VAL 84 CO -0.07 0.49 0.03 -0.89 0.00 0.00 0.00 175.10 174.66 1whw s THR 85 N -1.06 0.64 0.28 3.92 2.01 -0.40 -0.74 115.64 120.29 1whw s THR 85 Ca 0.18 -0.71 -0.24 0.00 0.31 0.00 0.00 61.69 61.23 1whw s THR 85 Cb -0.12 -1.17 -0.09 0.00 0.01 0.00 0.00 72.50 71.13 1whw s THR 85 CO 0.08 -0.26 0.87 -0.36 -0.69 0.00 0.00 174.62 174.26 1whw s PHE 86 N 1.79 3.71 0.34 4.92 0.08 0.87 0.48 117.98 130.17 1whw s PHE 86 Ca -0.00 1.66 0.04 0.00 0.12 0.00 0.00 56.93 58.76 1whw s PHE 86 Cb -0.17 -2.83 0.67 0.00 -0.57 0.00 0.00 43.02 40.12 1whw s PHE 86 CO -0.10 0.28 1.92 1.98 -0.10 0.00 0.00 175.22 179.20 1whw h MET 87 N 3.35 0.83 -6.16 0.44 4.05 -1.51 -3.40 114.93 112.52 1whw h MET 87 Ca -0.47 -0.05 -0.57 0.00 -0.28 0.00 0.00 59.70 58.33 1whw h MET 87 Cb 1.19 -0.19 -0.23 0.00 -0.80 0.00 0.00 31.60 31.57 1whw h MET 87 CO 0.65 0.55 -0.83 -0.06 0.23 0.00 0.00 176.91 177.44 1whw s PHE 88 N -5.76 1.82 -0.01 1.39 0.08 -1.26 -4.93 117.98 109.30 1whw s PHE 88 Ca -0.10 -0.40 -0.25 0.00 0.12 0.00 0.00 56.93 56.30 1whw s PHE 88 Cb 0.20 -1.03 -0.19 0.00 -0.57 0.00 0.00 43.02 41.43 1whw s PHE 88 CO 0.79 0.16 1.28 -1.00 -0.10 0.00 0.00 175.22 176.35 1whw h PRO 89 N 4.39 0.07 -0.91 0.24 0.13 -1.90 -3.06 132.00 130.96 1whw h PRO 89 Ca -0.45 -0.04 0.30 0.00 -0.87 0.00 0.00 66.00 64.95 1whw h PRO 89 Cb 1.17 0.00 -0.17 0.00 0.13 0.00 0.00 31.00 32.14 1whw h PRO 89 CO 0.41 0.53 0.20 -0.85 -0.23 0.00 0.00 178.00 178.06 1whw n GLU 90 N -4.80 -0.07 -0.03 0.86 0.28 -1.26 0.67 120.64 116.29 1whw n GLU 90 Ca -0.08 1.32 -0.14 0.00 -0.16 0.00 0.00 57.16 58.11 1whw n GLU 90 Cb 0.27 -2.20 -0.09 0.00 1.43 0.00 0.00 31.44 30.85 1whw n GLU 90 CO 0.00 0.00 0.00 0.45 -0.16 0.00 0.00 177.13 177.42 1whw h HIS 91 N 0.00 0.25 -1.20 -1.84 3.86 -1.93 -3.11 115.15 111.17 1whw h HIS 91 Ca 0.63 -0.09 0.35 0.00 -1.16 0.00 0.00 60.37 60.10 1whw h HIS 91 Cb 1.48 -0.04 -0.05 0.00 1.06 0.00 0.00 27.41 29.85 1whw h HIS 91 CO -0.29 0.73 0.88 0.00 0.86 0.00 0.00 177.93 180.11 1whw h ALA 92 N 0.47 3.13 0.06 2.45 0.00 0.35 0.86 119.26 126.58 1whw h ALA 92 Ca 0.00 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 54.87 1whw h ALA 92 Cb 0.72 0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.60 1whw h ALA 92 CO 0.03 -1.50 -0.03 0.28 0.00 0.00 0.00 179.25 178.03 1whw h VAL 93 N 0.00 1.20 -0.82 0.00 2.07 -1.22 0.31 116.25 117.78 1whw h VAL 93 Ca 0.57 -0.91 0.09 0.00 0.82 0.00 0.00 66.70 67.27 1whw h VAL 93 Cb 2.33 1.79 -0.07 0.00 -1.52 0.00 0.00 31.29 33.82 1whw h VAL 93 CO -0.01 0.23 0.47 0.50 0.02 0.00 0.00 177.57 178.78 1whw h LYS 94 N -0.50 0.78 -0.06 1.57 3.64 -0.90 0.34 116.57 121.44 1whw h LYS 94 Ca -0.01 -0.05 -0.03 0.00 -1.27 0.00 0.00 60.65 59.30 1whw h LYS 94 Cb 0.43 -0.18 -0.00 0.00 -0.41 0.00 0.00 32.23 32.08 1whw h LYS 94 CO 0.01 0.51 -0.07 0.00 -2.27 0.00 0.00 179.45 177.64 1whw h ALA 95 N 1.45 0.09 0.00 5.00 0.00 -1.42 -2.14 119.26 122.23 1whw h ALA 95 Ca 0.39 -0.29 0.00 0.00 0.00 0.00 0.00 54.91 55.01 1whw h ALA 95 Cb 0.34 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.12 1whw h ALA 95 CO -0.24 -0.09 0.00 -0.92 0.00 0.00 0.00 179.25 178.00 1whw h TYR 96 N -0.31 0.00 0.07 0.00 3.20 -0.50 0.71 116.97 120.15 1whw h TYR 96 Ca 0.01 0.00 -0.29 0.00 3.14 0.00 0.00 58.73 61.59 1whw h TYR 96 Cb 0.60 0.00 -0.02 0.00 1.54 0.00 0.00 36.73 38.85 1whw h TYR 96 CO 0.10 0.00 -1.48 0.00 -1.64 0.00 0.00 178.16 175.14 1whw h ALA 97 N 2.04 0.40 0.00 1.82 0.00 -0.19 -3.30 119.26 120.02 1whw h ALA 97 Ca 0.00 -1.16 -0.01 0.00 0.00 0.00 0.00 54.91 53.74 1whw h ALA 97 Cb 0.26 0.25 -0.00 0.00 0.00 0.00 0.00 17.79 18.30 1whw h ALA 97 CO 0.00 1.27 -0.88 0.39 0.00 0.00 0.00 179.25 180.03 1whw n GLU 98 N -3.35 0.51 -0.29 0.00 -0.58 -0.82 -4.58 120.64 111.53 1whw n GLU 98 Ca -0.14 0.32 -0.05 0.00 -0.42 0.00 0.00 57.16 56.87 1whw n GLU 98 Cb 1.02 -1.52 -0.00 0.00 -0.57 0.00 0.00 31.44 30.37 1whw n GLU 98 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 1whw h VAL 99 N -1.00 0.06 -0.81 2.62 2.07 0.19 -3.37 116.25 116.01 1whw h VAL 99 Ca -0.02 0.00 -0.46 0.00 0.82 0.00 0.00 66.70 67.05 1whw h VAL 99 Cb 0.86 0.06 -0.04 0.00 -1.52 0.00 0.00 31.29 30.65 1whw h VAL 99 CO -0.01 0.00 1.64 -0.90 0.02 0.00 0.00 177.57 178.32 1whw n ASP 100 N -5.42 1.30 0.00 0.57 5.75 -1.24 0.08 116.55 117.58 1whw n ASP 100 Ca 0.05 -0.26 0.00 0.00 -0.01 0.00 0.00 54.79 54.58 1whw n ASP 100 Cb 0.36 -1.27 0.00 0.00 -1.03 0.00 0.00 41.12 39.18 1whw n ASP 100 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1whw n GLY 101 N 6.24 1.58 3.65 6.12 0.00 -1.19 -4.94 105.19 116.66 1whw n GLY 101 Ca 0.51 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 46.25 1whw n GLY 101 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1whw s GLN 102 N -0.31 2.40 -0.22 1.61 -2.07 0.11 -5.00 119.66 116.18 1whw s GLN 102 Ca 0.00 -1.00 -0.11 0.00 -1.82 0.00 0.00 55.36 52.43 1whw s GLN 102 Cb 0.00 -2.41 -0.05 0.00 -1.09 0.00 0.00 33.01 29.46 1whw s GLN 102 CO 0.00 0.50 0.17 0.08 -1.32 0.00 0.00 175.29 174.72 1whw s VAL 103 N -1.48 5.36 -0.51 3.63 1.01 -1.26 -2.12 120.40 125.04 1whw s VAL 103 Ca 0.26 0.24 -0.10 0.00 0.00 0.00 0.00 61.98 62.37 1whw s VAL 103 Cb -0.10 -3.51 0.13 0.00 0.00 0.00 0.00 36.38 32.89 1whw s VAL 103 CO 0.17 0.37 0.39 0.12 0.00 0.00 0.00 175.10 176.15 1whw s PHE 104 N 0.86 3.42 -0.81 5.22 5.36 0.45 -4.61 117.98 127.87 1whw s PHE 104 Ca 0.09 -1.85 0.00 0.00 -0.96 0.00 0.00 56.93 54.21 1whw s PHE 104 Cb -0.13 -3.54 0.00 0.00 -0.34 0.00 0.00 43.02 39.01 1whw s PHE 104 CO 0.03 -0.99 0.00 0.00 -1.46 0.00 0.00 175.22 172.80 1whw n GLN 105 N 4.84 -2.02 0.00 10.12 10.64 -1.26 -0.75 117.38 138.95 1whw n GLN 105 Ca -0.07 0.46 0.00 0.00 -1.83 0.00 0.00 57.00 55.56 1whw n GLN 105 Cb 0.41 -4.89 0.00 0.00 -0.86 0.00 0.00 30.24 24.90 1whw n GLN 105 CO 0.00 0.00 0.00 0.41 -1.83 0.00 0.00 177.06 175.64 1whw n GLY 106 N -0.53 1.99 2.80 2.61 0.00 -1.26 -5.10 105.19 105.69 1whw n GLY 106 Ca -0.10 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.66 1whw n GLY 106 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1whw s ARG 107 N -0.81 0.90 -0.81 1.61 1.81 0.07 -5.07 118.95 116.65 1whw s ARG 107 Ca 0.00 -0.25 -0.25 0.00 -1.72 0.00 0.00 55.73 53.51 1whw s ARG 107 Cb 0.00 -1.66 -0.02 0.00 -0.45 0.00 0.00 34.95 32.82 1whw s ARG 107 CO 0.00 -0.45 1.81 1.41 -0.68 0.00 0.00 175.30 177.40 1whw s MET 108 N 1.83 2.74 -0.08 3.54 1.75 -1.26 -0.41 119.30 127.41 1whw s MET 108 Ca 0.02 -0.09 -0.30 0.00 -1.25 0.00 0.00 55.69 54.07 1whw s MET 108 Cb -0.15 -4.81 -0.03 0.00 2.84 0.00 0.00 34.83 32.68 1whw s MET 108 CO -0.07 -2.94 1.28 -0.51 -0.65 0.00 0.00 175.02 172.13 1whw s LEU 109 N 8.85 4.26 -0.44 4.11 1.43 -0.90 -4.62 118.68 131.37 1whw s LEU 109 Ca 0.64 1.86 -0.09 0.00 -1.03 0.00 0.00 54.13 55.50 1whw s LEU 109 Cb -0.08 -3.55 0.09 0.00 0.03 0.00 0.00 46.19 42.68 1whw s LEU 109 CO 0.06 -0.68 0.29 -1.00 0.23 0.00 0.00 176.35 175.25 1whw s HIS 110 N 2.74 3.36 0.00 0.29 3.76 -1.00 -3.14 115.29 121.31 1whw s HIS 110 Ca 0.58 -1.62 -0.15 0.00 -0.15 0.00 0.00 55.06 53.72 1whw s HIS 110 Cb -0.26 -3.15 -0.06 0.00 1.11 0.00 0.00 32.58 30.23 1whw s HIS 110 CO 0.21 -0.90 0.42 0.08 -0.85 0.00 0.00 174.74 173.71 1whw s VAL 111 N 1.41 5.01 -0.06 -0.90 1.01 -1.26 -2.87 120.40 122.74 1whw s VAL 111 Ca 0.04 0.87 -0.05 0.00 0.00 0.00 0.00 61.98 62.85 1whw s VAL 111 Cb -0.24 -3.73 0.02 0.00 0.00 0.00 0.00 36.38 32.43 1whw s VAL 111 CO 0.01 0.57 0.15 -0.22 0.00 0.00 0.00 175.10 175.61 1whw s LEU 112 N -1.04 1.30 0.13 3.92 2.96 -0.39 -4.87 118.68 120.69 1whw s LEU 112 Ca 0.24 0.30 -0.31 0.00 -0.22 0.00 0.00 54.13 54.14 1whw s LEU 112 Cb -0.17 0.47 -0.08 0.00 0.50 0.00 0.00 46.19 46.92 1whw s LEU 112 CO 0.14 -0.07 1.35 -2.16 -1.32 0.00 0.00 176.35 174.29 1whw s PRO 113 N 0.30 4.35 -0.20 0.98 0.04 -1.26 -1.85 135.00 137.35 1whw s PRO 113 Ca -0.02 2.04 -0.00 0.00 0.04 0.00 0.00 61.00 63.06 1whw s PRO 113 Cb -0.03 -3.25 0.02 0.00 0.04 0.00 0.00 34.50 31.28 1whw s PRO 113 CO -0.01 -0.38 -0.15 0.45 0.04 0.00 0.00 177.00 176.95 1whw s SER 114 N 0.94 3.52 0.13 6.66 0.15 -1.26 -4.94 113.70 118.91 1whw s SER 114 Ca 0.62 -0.64 0.03 0.00 0.70 0.00 0.00 55.95 56.66 1whw s SER 114 Cb -0.36 -1.55 -0.04 0.00 -1.71 0.00 0.00 66.02 62.36 1whw s SER 114 CO 0.32 -0.02 -0.07 -0.89 1.20 0.00 0.00 173.24 173.78 1whw s THR 115 N 1.32 0.90 -0.47 6.45 2.01 -1.26 -4.76 115.64 119.83 1whw s THR 115 Ca 0.04 -2.00 -0.45 0.00 0.31 0.00 0.00 61.69 59.59 1whw s THR 115 Cb -0.14 -1.83 -0.19 0.00 0.01 0.00 0.00 72.50 70.35 1whw s THR 115 CO -0.10 -0.75 1.81 -0.38 -0.69 0.00 0.00 174.62 174.51 1whw n ILE 116 N -0.15 0.04 -2.05 1.82 -0.00 -1.26 -4.76 119.36 113.00 1whw n ILE 116 Ca -0.10 -0.01 -0.37 0.00 -0.00 0.00 0.00 62.75 62.26 1whw n ILE 116 Cb 0.61 -0.61 -0.03 0.00 -0.00 0.00 0.00 39.64 39.61 1whw n ILE 116 CO 0.00 0.00 0.00 0.29 -0.00 0.00 0.00 176.55 176.84 1whw n LYS 117 N 5.39 2.24 -3.70 0.38 5.02 -1.26 -4.84 118.16 121.40 1whw n LYS 117 Ca 0.39 -2.65 -0.14 0.00 -2.02 0.00 0.00 58.31 53.89 1whw n LYS 117 Cb -0.03 -3.48 -0.09 0.00 -0.02 0.00 0.00 35.03 31.42 1whw n LYS 117 CO 0.00 0.00 0.00 0.15 -0.52 0.00 0.00 177.40 177.03 1whw s LYS 118 N 5.15 0.63 -0.32 1.97 1.02 -1.26 -5.13 119.74 121.80 1whw s LYS 118 Ca 0.60 0.49 0.02 0.00 0.02 0.00 0.00 55.97 57.10 1whw s LYS 118 Cb 0.05 0.30 0.09 0.00 -0.52 0.00 0.00 37.83 37.76 1whw s LYS 118 CO 0.09 -0.11 0.05 -1.21 -0.92 0.00 0.00 175.35 173.25 1whw s GLU 119 N -0.15 1.23 -0.10 1.68 0.41 -1.26 -5.10 118.70 115.41 1whw s GLU 119 Ca -0.03 -1.47 0.03 0.00 -0.41 0.00 0.00 54.97 53.09 1whw s GLU 119 Cb -0.03 -2.68 0.01 0.00 -1.78 0.00 0.00 34.13 29.64 1whw s GLU 119 CO 0.02 -0.91 -0.20 0.00 -0.49 0.00 0.00 175.26 173.68 1whw s ALA 120 N 1.22 1.93 -0.35 5.21 0.00 -1.26 -5.03 121.76 123.48 1whw s ALA 120 Ca 0.08 -0.84 0.13 0.00 0.00 0.00 0.00 51.96 51.34 1whw s ALA 120 Cb -0.18 -0.78 0.45 0.00 0.00 0.00 0.00 23.12 22.61 1whw s ALA 120 CO -0.14 0.19 1.05 0.45 0.00 0.00 0.00 175.76 177.31 1whw n SER 121 N 3.70 2.96 -0.22 0.00 2.88 -1.26 -4.91 113.62 116.77 1whw n SER 121 Ca -0.20 -3.09 0.02 0.00 -1.33 0.00 0.00 58.87 54.27 1whw n SER 121 Cb 0.52 -0.48 0.11 0.00 -0.75 0.00 0.00 64.21 63.62 1whw n SER 121 CO 0.00 0.00 0.00 0.06 -1.23 0.00 0.00 175.04 173.87 1whw h GLN 122 N 2.72 0.09 -2.27 -1.46 3.07 -2.02 -3.41 115.11 111.82 1whw h GLN 122 Ca 0.08 -0.01 -0.03 0.00 0.09 0.00 0.00 58.65 58.78 1whw h GLN 122 Cb 1.13 -0.02 -0.23 0.00 0.08 0.00 0.00 27.48 28.44 1whw h GLN 122 CO 0.61 0.06 -0.13 0.45 0.09 0.00 0.00 178.83 179.91 1whw s SER 123 N -5.22 -0.76 -0.81 0.06 0.15 -1.26 -5.10 113.70 100.76 1whw s SER 123 Ca -0.14 1.26 0.02 0.00 0.70 0.00 0.00 55.95 57.79 1whw s SER 123 Cb 0.20 1.19 0.22 0.00 -1.71 0.00 0.00 66.02 65.92 1whw s SER 123 CO 0.74 -0.22 0.75 0.61 1.20 0.00 0.00 173.24 176.32 1whw n GLY 124 N 4.39 4.32 3.62 9.45 0.00 -1.26 -5.04 105.19 120.67 1whw n GLY 124 Ca -0.20 -2.64 -0.43 0.00 0.00 0.00 0.00 46.02 42.75 1whw n GLY 124 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1whw s PRO 125 N -1.75 3.64 0.15 1.61 0.04 -1.26 -4.90 135.00 132.54 1whw s PRO 125 Ca 0.30 1.52 -0.30 0.00 0.04 0.00 0.00 61.00 62.56 1whw s PRO 125 Cb -0.01 -4.08 -0.07 0.00 0.04 0.00 0.00 34.50 30.38 1whw s PRO 125 CO -0.10 -1.48 0.97 -1.12 0.04 0.00 0.00 177.00 175.31 1whw s SER 126 N 4.73 7.52 -0.12 6.66 0.01 -1.26 -4.92 113.70 126.33 1whw s SER 126 Ca 0.73 1.87 -0.05 0.00 1.31 0.00 0.00 55.95 59.80 1whw s SER 126 Cb -0.23 -2.60 0.05 0.00 0.21 0.00 0.00 66.02 63.46 1whw s SER 126 CO 0.31 -0.02 0.25 -0.44 0.41 0.00 0.00 173.24 173.76 1whw s SER 127 N -0.35 0.02 0.00 2.44 0.01 -1.26 -5.21 113.70 109.34 1whw s SER 127 Ca 0.45 0.55 0.00 0.00 1.31 0.00 0.00 55.95 58.27 1whw s SER 127 Cb -0.25 0.53 0.00 0.00 0.21 0.00 0.00 66.02 66.52 1whw s SER 127 CO 0.31 -0.20 0.00 0.61 0.41 0.00 0.00 173.24 174.37