#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wt5 s VAL 2 N 0.00 5.10 -0.04 -0.39 -7.23 -1.26 -4.37 120.40 112.21 1wt5 s VAL 2 Ca 0.00 0.39 0.01 0.00 -1.81 0.00 0.00 61.98 60.57 1wt5 s VAL 2 Cb 0.00 -3.64 0.02 0.00 0.56 0.00 0.00 36.38 33.32 1wt5 s VAL 2 CO 0.00 0.24 -0.05 -1.10 -0.31 0.00 0.00 175.10 173.88 1wt5 s GLN 3 N -2.04 0.83 -0.33 4.82 -1.52 0.12 -4.98 119.66 116.56 1wt5 s GLN 3 Ca 0.34 -0.15 -0.02 0.00 -1.95 0.00 0.00 55.36 53.58 1wt5 s GLN 3 Cb -0.14 -0.81 0.07 0.00 -0.22 0.00 0.00 33.01 31.91 1wt5 s GLN 3 CO 0.19 -0.03 0.06 -0.51 -0.25 0.00 0.00 175.29 174.75 1wt5 s LEU 4 N 0.68 4.30 -0.27 2.90 1.43 -1.26 -1.48 118.68 124.97 1wt5 s LEU 4 Ca -0.09 -1.52 -0.05 0.00 -1.03 0.00 0.00 54.13 51.44 1wt5 s LEU 4 Cb -0.12 -1.74 0.01 0.00 0.03 0.00 0.00 46.19 44.36 1wt5 s LEU 4 CO 0.00 -0.34 0.03 -0.69 0.23 0.00 0.00 176.35 175.59 1wt5 s VAL 5 N 1.20 3.70 0.63 -1.59 1.01 0.12 -3.58 120.40 121.89 1wt5 s VAL 5 Ca -0.01 -0.68 -0.02 0.00 0.00 0.00 0.00 61.98 61.27 1wt5 s VAL 5 Cb -0.20 -2.86 0.06 0.00 0.00 0.00 0.00 36.38 33.37 1wt5 s VAL 5 CO -0.02 0.17 0.89 -1.10 0.00 0.00 0.00 175.10 175.04 1wt5 s GLN 6 N 1.47 2.30 0.66 2.72 -0.21 -1.26 -1.11 119.66 124.23 1wt5 s GLN 6 Ca 0.03 -0.64 -0.11 0.00 0.02 0.00 0.00 55.36 54.66 1wt5 s GLN 6 Cb -0.16 -2.35 -0.01 0.00 1.00 0.00 0.00 33.01 31.48 1wt5 s GLN 6 CO 0.00 -1.00 1.05 -1.54 -2.12 0.00 0.00 175.29 171.68 1wt5 s SER 7 N -4.50 5.78 0.85 5.90 1.04 -1.01 -4.96 113.70 116.80 1wt5 s SER 7 Ca 0.60 1.52 -0.11 0.00 0.48 0.00 0.00 55.95 58.43 1wt5 s SER 7 Cb -0.10 -2.47 0.10 0.00 0.10 0.00 0.00 66.02 63.65 1wt5 s SER 7 CO 0.41 -1.17 1.10 -0.83 0.98 0.00 0.00 173.24 173.73 1wt5 s GLY 8 N -3.98 1.66 0.88 7.32 0.00 -1.26 -4.65 107.32 107.28 1wt5 s GLY 8 Ca 0.57 0.23 -0.14 0.00 0.00 0.00 0.00 44.72 45.37 1wt5 s GLY 8 CO 0.54 0.64 0.30 0.00 0.00 0.00 0.00 173.10 174.59 1wt5 n ALA 9 N -3.81 -2.60 -3.16 3.20 0.00 -1.26 -4.82 120.51 108.07 1wt5 n ALA 9 Ca 0.09 -0.50 -0.12 0.00 0.00 0.00 0.00 53.44 52.91 1wt5 n ALA 9 Cb 0.53 -1.74 -0.09 0.00 0.00 0.00 0.00 19.45 18.16 1wt5 n ALA 9 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 1wt5 s GLU 10 N -3.15 0.60 -0.09 0.00 2.02 -0.03 -4.98 118.70 113.07 1wt5 s GLU 10 Ca 0.58 -0.31 0.04 0.00 0.02 0.00 0.00 54.97 55.29 1wt5 s GLU 10 Cb -0.25 0.26 -0.01 0.00 0.10 0.00 0.00 34.13 34.23 1wt5 s GLU 10 CO 0.66 -0.16 -0.22 0.54 0.02 0.00 0.00 175.26 176.10 1wt5 s VAL 11 N -1.46 2.23 0.08 2.63 0.11 -1.26 -1.72 120.40 121.01 1wt5 s VAL 11 Ca -0.13 -0.97 0.06 0.00 -2.93 0.00 0.00 61.98 58.00 1wt5 s VAL 11 Cb -0.06 -1.85 -0.03 0.00 -1.53 0.00 0.00 36.38 32.91 1wt5 s VAL 11 CO 0.03 0.56 -0.15 -0.54 -3.33 0.00 0.00 175.10 171.66 1wt5 s LYS 12 N 0.20 0.87 0.16 1.54 -0.14 0.82 -4.94 119.74 118.26 1wt5 s LYS 12 Ca -0.14 -1.00 -0.16 0.00 -1.36 0.00 0.00 55.97 53.31 1wt5 s LYS 12 Cb -0.17 -0.92 -0.07 0.00 -1.68 0.00 0.00 37.83 35.00 1wt5 s LYS 12 CO 0.07 0.20 0.60 0.15 -0.76 0.00 0.00 175.35 175.61 1wt5 s LYS 13 N -1.80 4.07 0.27 1.68 3.01 -1.26 -4.92 119.74 120.78 1wt5 s LYS 13 Ca -0.00 0.61 -0.29 0.00 -1.01 0.00 0.00 55.97 55.28 1wt5 s LYS 13 Cb -0.10 -2.93 -0.14 0.00 -1.01 0.00 0.00 37.83 33.65 1wt5 s LYS 13 CO 0.03 0.46 1.03 -2.30 0.51 0.00 0.00 175.35 175.08 1wt5 n PRO 14 N 0.83 1.31 0.00 -1.68 -0.02 -1.26 -0.71 135.00 133.46 1wt5 n PRO 14 Ca -0.05 0.46 0.00 0.00 -2.02 0.00 0.00 63.50 61.89 1wt5 n PRO 14 Cb 0.52 -1.85 0.00 0.00 -0.02 0.00 0.00 33.50 32.15 1wt5 n PRO 14 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1wt5 n GLY 15 N 1.40 3.15 3.72 -1.23 0.00 0.14 -4.90 105.19 107.48 1wt5 n GLY 15 Ca 0.11 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.83 1wt5 n GLY 15 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wt5 s ALA 16 N -1.61 1.25 0.11 4.61 0.00 0.11 -3.58 121.76 122.65 1wt5 s ALA 16 Ca 0.00 -0.98 0.07 0.00 0.00 0.00 0.00 51.96 51.06 1wt5 s ALA 16 Cb 0.00 -2.87 -0.04 0.00 0.00 0.00 0.00 23.12 20.22 1wt5 s ALA 16 CO 0.00 -3.08 -0.18 -1.54 0.00 0.00 0.00 175.76 170.95 1wt5 s SER 17 N -4.22 2.34 -0.02 0.00 1.04 -1.26 -0.43 113.70 111.15 1wt5 s SER 17 Ca 0.71 -0.72 0.05 0.00 0.48 0.00 0.00 55.95 56.47 1wt5 s SER 17 Cb -0.08 -0.12 -0.01 0.00 0.10 0.00 0.00 66.02 65.91 1wt5 s SER 17 CO 0.55 -0.01 -0.17 0.54 0.98 0.00 0.00 173.24 175.13 1wt5 s VAL 18 N -1.46 1.35 -0.30 5.02 0.11 -1.07 -4.98 120.40 119.06 1wt5 s VAL 18 Ca 0.07 -0.72 0.02 0.00 -2.93 0.00 0.00 61.98 58.42 1wt5 s VAL 18 Cb -0.09 -1.13 0.07 0.00 -1.53 0.00 0.00 36.38 33.70 1wt5 s VAL 18 CO 0.04 0.38 -0.01 -0.75 -3.33 0.00 0.00 175.10 171.43 1wt5 s LYS 19 N -0.28 2.04 -0.19 1.54 2.20 -1.26 -1.13 119.74 122.67 1wt5 s LYS 19 Ca 0.04 -1.53 -0.11 0.00 -0.36 0.00 0.00 55.97 54.02 1wt5 s LYS 19 Cb -0.08 -3.11 -0.05 0.00 -1.51 0.00 0.00 37.83 33.09 1wt5 s LYS 19 CO 0.00 -0.73 0.17 0.08 -0.36 0.00 0.00 175.35 174.50 1wt5 s VAL 20 N 1.08 5.39 0.24 4.02 1.01 0.01 -4.91 120.40 127.23 1wt5 s VAL 20 Ca -0.01 0.27 0.06 0.00 0.00 0.00 0.00 61.98 62.29 1wt5 s VAL 20 Cb -0.20 -3.50 -0.03 0.00 0.00 0.00 0.00 36.38 32.65 1wt5 s VAL 20 CO -0.05 0.43 0.31 -0.94 0.00 0.00 0.00 175.10 174.85 1wt5 s SER 21 N 0.34 6.07 -0.31 3.32 1.04 -1.26 -1.16 113.70 121.73 1wt5 s SER 21 Ca 0.10 -0.03 0.01 0.00 0.48 0.00 0.00 55.95 56.51 1wt5 s SER 21 Cb -0.11 -1.72 0.14 0.00 0.10 0.00 0.00 66.02 64.43 1wt5 s SER 21 CO -0.01 -0.06 0.33 0.00 0.98 0.00 0.00 173.24 174.49 1wt5 s LYS 23 N 2.14 4.33 0.15 0.00 2.20 -0.27 -1.23 119.74 127.06 1wt5 s LYS 23 Ca 0.11 0.43 0.06 0.00 -0.36 0.00 0.00 55.97 56.22 1wt5 s LYS 23 Cb -0.14 -3.44 -0.04 0.00 -1.51 0.00 0.00 37.83 32.70 1wt5 s LYS 23 CO -0.25 0.14 0.03 0.00 -0.36 0.00 0.00 175.35 174.91 1wt5 s ALA 24 N 0.69 3.29 -0.08 3.13 0.00 0.09 0.12 121.76 129.00 1wt5 s ALA 24 Ca 0.25 -1.28 -0.30 0.00 0.00 0.00 0.00 51.96 50.64 1wt5 s ALA 24 Cb -0.15 -1.11 0.10 0.00 0.00 0.00 0.00 23.12 21.95 1wt5 s ALA 24 CO 0.10 0.54 0.82 -1.54 0.00 0.00 0.00 175.76 175.67 1wt5 s SER 25 N -2.82 -0.52 0.00 0.00 1.04 -0.55 -4.81 113.70 106.05 1wt5 s SER 25 Ca 0.28 0.50 0.00 0.00 0.48 0.00 0.00 55.95 57.21 1wt5 s SER 25 Cb -0.10 0.44 0.00 0.00 0.10 0.00 0.00 66.02 66.46 1wt5 s SER 25 CO 0.19 -0.52 0.00 0.61 0.98 0.00 0.00 173.24 174.50 1wt5 n GLY 26 N 0.69 2.36 3.14 7.32 0.00 -1.26 0.15 105.19 117.58 1wt5 n GLY 26 Ca -0.15 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.68 1wt5 n GLY 26 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 173.32 174.90 1wt5 n TYR 27 N -0.58 -0.73 -2.69 1.61 4.11 -1.26 -4.67 117.16 112.96 1wt5 n TYR 27 Ca 0.00 -2.73 -0.42 0.00 -0.00 0.00 0.00 57.90 54.75 1wt5 n TYR 27 Cb 0.00 0.27 -0.03 0.00 -0.00 0.00 0.00 39.34 39.58 1wt5 n TYR 27 CO 0.00 0.00 0.00 0.99 -0.00 0.00 0.00 176.86 177.85 1wt5 s THR 28 N -3.31 4.08 0.32 -3.48 2.01 -1.26 -4.91 115.64 109.09 1wt5 s THR 28 Ca 0.38 -0.42 0.08 0.00 0.31 0.00 0.00 61.69 62.04 1wt5 s THR 28 Cb 0.02 -4.88 0.32 0.00 0.01 0.00 0.00 72.50 67.97 1wt5 s THR 28 CO 0.27 -1.73 1.65 0.15 -0.69 0.00 0.00 174.62 174.27 1wt5 h PHE 29 N 9.66 0.64 0.00 4.92 3.57 -1.96 -1.44 116.94 132.34 1wt5 h PHE 29 Ca -0.07 0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.47 1wt5 h PHE 29 Cb 1.04 -0.13 0.00 0.00 2.79 0.00 0.00 35.95 39.65 1wt5 h PHE 29 CO 1.14 -0.19 0.00 0.25 -2.23 0.00 0.00 178.31 177.28 1wt5 n THR 30 N -5.14 0.07 -0.38 4.41 -2.24 -1.26 -3.74 114.28 106.01 1wt5 n THR 30 Ca 0.27 0.02 0.08 0.00 -2.27 0.00 0.00 64.05 62.14 1wt5 n THR 30 Cb 0.83 -0.58 0.24 0.00 -2.10 0.00 0.00 70.33 68.72 1wt5 n THR 30 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96 1wt5 n SER 31 N -1.15 3.55 -3.99 3.42 3.41 -0.54 -2.64 113.62 115.69 1wt5 n SER 31 Ca 0.17 -2.18 -0.12 0.00 -0.26 0.00 0.00 58.87 56.48 1wt5 n SER 31 Cb 0.16 -0.38 -0.12 0.00 -0.26 0.00 0.00 64.21 63.61 1wt5 n SER 31 CO 0.00 0.00 0.00 -0.31 -0.16 0.00 0.00 175.04 174.57 1wt5 s TYR 32 N -1.32 0.41 0.33 7.33 2.02 -1.25 -5.08 117.35 119.79 1wt5 s TYR 32 Ca 0.36 -0.34 -0.27 0.00 -0.37 0.00 0.00 57.07 56.44 1wt5 s TYR 32 Cb 0.21 -0.26 -0.09 0.00 -0.40 0.00 0.00 41.96 41.42 1wt5 s TYR 32 CO 0.21 -0.08 1.06 -1.58 -1.57 0.00 0.00 175.55 173.58 1wt5 s TRP 33 N -0.92 3.47 -0.21 2.71 0.52 -1.26 -4.26 118.94 118.99 1wt5 s TRP 33 Ca -0.08 1.69 -0.03 0.00 0.02 0.00 0.00 56.10 57.70 1wt5 s TRP 33 Cb -0.07 -3.19 -0.01 0.00 -1.15 0.00 0.00 33.47 29.06 1wt5 s TRP 33 CO -0.00 -0.49 -0.06 1.41 0.02 0.00 0.00 176.95 177.82 1wt5 s MET 34 N -1.90 3.34 0.21 4.98 1.75 -0.06 -1.82 119.30 125.81 1wt5 s MET 34 Ca 0.50 -0.65 0.09 0.00 -1.25 0.00 0.00 55.69 54.38 1wt5 s MET 34 Cb -0.27 -2.96 -0.04 0.00 2.84 0.00 0.00 34.83 34.40 1wt5 s MET 34 CO 0.34 -0.19 -0.03 -1.01 -0.65 0.00 0.00 175.02 173.49 1wt5 s HIS 35 N 1.43 2.73 -0.13 4.11 0.09 0.67 -0.91 115.29 123.27 1wt5 s HIS 35 Ca 0.05 -0.20 0.02 0.00 -0.00 0.00 0.00 55.06 54.94 1wt5 s HIS 35 Cb -0.14 -1.28 0.00 0.00 -0.00 0.00 0.00 32.58 31.17 1wt5 s HIS 35 CO -0.04 0.56 -0.20 -1.58 -0.00 0.00 0.00 174.74 173.47 1wt5 s TRP 36 N -1.97 2.68 0.04 1.40 0.52 -0.75 -0.13 118.94 120.72 1wt5 s TRP 36 Ca 0.28 -1.18 0.06 0.00 0.02 0.00 0.00 56.10 55.28 1wt5 s TRP 36 Cb -0.08 -1.81 -0.02 0.00 -1.15 0.00 0.00 33.47 30.41 1wt5 s TRP 36 CO 0.18 -0.52 -0.18 0.08 0.02 0.00 0.00 176.95 176.53 1wt5 s VAL 37 N 0.69 1.46 0.12 4.03 1.01 -0.30 -0.45 120.40 126.96 1wt5 s VAL 37 Ca -0.09 -1.08 0.09 0.00 0.00 0.00 0.00 61.98 60.90 1wt5 s VAL 37 Cb -0.16 -1.28 -0.04 0.00 0.00 0.00 0.00 36.38 34.91 1wt5 s VAL 37 CO 0.01 0.17 -0.23 0.00 0.00 0.00 0.00 175.10 175.05 1wt5 s ARG 38 N -1.07 1.23 -0.65 2.72 1.70 -0.61 -0.64 118.95 121.63 1wt5 s ARG 38 Ca 0.06 -1.25 -0.07 0.00 -0.47 0.00 0.00 55.73 54.00 1wt5 s ARG 38 Cb -0.08 -1.56 0.17 0.00 -0.57 0.00 0.00 34.95 32.90 1wt5 s ARG 38 CO 0.01 0.36 0.50 -1.14 -1.08 0.00 0.00 175.30 173.96 1wt5 s GLN 39 N -2.03 2.81 0.01 3.89 0.74 -0.02 -1.82 119.66 123.24 1wt5 s GLN 39 Ca 0.10 -2.37 0.04 0.00 0.05 0.00 0.00 55.36 53.18 1wt5 s GLN 39 Cb -0.10 -3.94 -0.03 0.00 1.10 0.00 0.00 33.01 30.04 1wt5 s GLN 39 CO 0.05 -1.20 -0.09 0.00 -0.55 0.00 0.00 175.29 173.50 1wt5 s ALA 40 N 0.26 2.93 -0.26 1.58 0.00 -0.95 -2.03 121.76 123.29 1wt5 s ALA 40 Ca 0.15 -1.06 -0.43 0.00 0.00 0.00 0.00 51.96 50.62 1wt5 s ALA 40 Cb -0.19 -1.04 -0.19 0.00 0.00 0.00 0.00 23.12 21.70 1wt5 s ALA 40 CO -0.04 0.61 1.45 -2.30 0.00 0.00 0.00 175.76 175.47 1wt5 n PRO 41 N 1.54 0.33 -3.77 0.00 -0.02 -1.26 -1.35 135.00 130.47 1wt5 n PRO 41 Ca -0.15 0.12 -0.26 0.00 -2.02 0.00 0.00 63.50 61.19 1wt5 n PRO 41 Cb 0.52 -1.67 0.04 0.00 -0.02 0.00 0.00 33.50 32.38 1wt5 n PRO 41 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1wt5 n GLY 42 N 3.18 -0.44 0.00 -1.23 0.00 -1.26 -4.76 105.19 100.67 1wt5 n GLY 42 Ca 0.26 0.18 0.00 0.00 0.00 0.00 0.00 46.02 46.46 1wt5 n GLY 42 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1wt5 n GLN 43 N -4.60 0.00 0.00 1.61 -0.06 -0.45 -5.12 117.38 108.76 1wt5 n GLN 43 Ca -0.08 -0.02 0.00 0.00 -2.00 0.00 0.00 57.00 54.90 1wt5 n GLN 43 Cb 0.58 -0.02 0.00 0.00 -4.06 0.00 0.00 30.24 26.74 1wt5 n GLN 43 CO 0.00 0.00 0.00 0.41 -0.20 0.00 0.00 177.06 177.27 1wt5 n GLY 44 N 0.00 2.04 3.57 1.69 0.00 -1.13 -4.21 105.19 107.14 1wt5 n GLY 44 Ca 0.00 0.32 -0.33 0.00 0.00 0.00 0.00 46.02 46.01 1wt5 n GLY 44 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1wt5 s LEU 45 N 0.00 3.09 -0.06 0.99 1.43 -1.26 -2.23 118.68 120.64 1wt5 s LEU 45 Ca 0.00 -0.07 -0.04 0.00 -1.03 0.00 0.00 54.13 52.99 1wt5 s LEU 45 Cb 0.00 -1.68 0.03 0.00 0.03 0.00 0.00 46.19 44.56 1wt5 s LEU 45 CO 0.00 0.35 0.15 -1.83 0.23 0.00 0.00 176.35 175.25 1wt5 s GLU 46 N -0.89 0.13 0.36 1.70 -1.05 -0.75 -4.96 118.70 113.24 1wt5 s GLU 46 Ca 0.13 0.30 -0.27 0.00 -0.15 0.00 0.00 54.97 54.98 1wt5 s GLU 46 Cb -0.11 -0.05 -0.09 0.00 -0.44 0.00 0.00 34.13 33.44 1wt5 s GLU 46 CO 0.02 -0.10 1.21 -0.46 0.95 0.00 0.00 175.26 176.88 1wt5 s TRP 47 N 0.66 3.11 -0.07 4.83 -0.00 -1.26 -1.58 118.94 124.64 1wt5 s TRP 47 Ca -0.05 1.53 0.04 0.00 -0.00 0.00 0.00 56.10 57.62 1wt5 s TRP 47 Cb -0.06 -3.48 -0.07 0.00 -0.00 0.00 0.00 33.47 29.86 1wt5 s TRP 47 CO -0.03 -1.42 -0.01 -1.33 -0.00 0.00 0.00 176.95 174.16 1wt5 n MET 48 N 0.43 2.12 -3.90 5.86 2.81 0.41 -4.79 117.12 120.05 1wt5 n MET 48 Ca 0.02 0.01 0.00 0.00 -1.81 0.00 0.00 57.70 55.93 1wt5 n MET 48 Cb 0.45 -1.17 0.00 0.00 -0.71 0.00 0.00 33.22 31.79 1wt5 n MET 48 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1wt5 n GLY 49 N 2.75 -1.86 3.75 3.03 0.00 -1.23 -1.26 105.19 110.38 1wt5 n GLY 49 Ca -0.12 -1.23 -0.08 0.00 0.00 0.00 0.00 46.02 44.60 1wt5 n GLY 49 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1wt5 s ASN 50 N -2.61 -0.17 -0.04 1.61 6.03 -0.05 -1.81 114.94 117.91 1wt5 s ASN 50 Ca 0.00 -0.77 -0.18 0.00 -1.03 0.00 0.00 52.86 50.89 1wt5 s ASN 50 Cb 0.00 0.68 0.03 0.00 -3.03 0.00 0.00 41.25 38.93 1wt5 s ASN 50 CO 0.00 -1.28 0.39 -0.51 -2.03 0.00 0.00 177.10 173.67 1wt5 s ILE 51 N -3.89 0.04 -0.38 0.54 2.07 -0.09 -2.00 121.20 117.48 1wt5 s ILE 51 Ca 0.16 -0.34 -0.10 0.00 -1.41 0.00 0.00 60.65 58.96 1wt5 s ILE 51 Cb -0.04 -0.68 0.05 0.00 0.13 0.00 0.00 42.46 41.92 1wt5 s ILE 51 CO 0.08 -0.19 0.21 -0.47 -1.91 0.00 0.00 174.94 172.66 1wt5 s TYR 52 N -1.14 3.27 0.31 3.50 5.04 -0.40 -0.88 117.35 127.05 1wt5 s TYR 52 Ca -0.12 -1.22 0.07 0.00 -2.44 0.00 0.00 57.07 53.37 1wt5 s TYR 52 Cb -0.04 -2.57 0.84 0.00 0.35 0.00 0.00 41.96 40.54 1wt5 s TYR 52 CO 0.05 -0.73 1.69 -1.35 -1.34 0.00 0.00 175.55 173.88 1wt5 h PRO 53 N 8.39 0.41 -0.22 4.97 0.11 -1.81 1.18 132.00 145.04 1wt5 h PRO 53 Ca -0.24 -0.02 -0.06 0.00 0.11 0.00 0.00 66.00 65.78 1wt5 h PRO 53 Cb 1.09 -0.09 -0.01 0.00 0.11 0.00 0.00 31.00 32.10 1wt5 h PRO 53 CO 0.69 0.27 -0.13 0.78 -0.21 0.00 0.00 178.00 179.40 1wt5 h GLY 54 N 0.42 0.39 0.00 -0.55 0.00 -1.78 -3.28 103.07 98.26 1wt5 h GLY 54 Ca 0.62 -0.25 0.00 0.00 0.00 0.00 0.00 47.33 47.69 1wt5 h GLY 54 CO -0.54 0.24 -0.44 -1.26 0.00 0.00 0.00 176.54 174.54 1wt5 n SER 55 N -4.23 0.88 0.00 0.19 2.88 -0.49 -4.98 113.62 107.87 1wt5 n SER 55 Ca -0.00 -0.51 0.00 0.00 -1.33 0.00 0.00 58.87 57.02 1wt5 n SER 55 Cb 0.30 1.05 0.00 0.00 -0.75 0.00 0.00 64.21 64.80 1wt5 n SER 55 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1wt5 n GLY 56 N 1.32 0.51 3.77 0.46 0.00 0.40 -4.96 105.19 106.69 1wt5 n GLY 56 Ca 0.01 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.64 1wt5 n GLY 56 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1wt5 s GLY 57 N -2.00 2.90 0.37 -0.02 0.00 -1.25 -4.72 107.32 102.60 1wt5 s GLY 57 Ca 0.00 1.04 0.03 0.00 0.00 0.00 0.00 44.72 45.79 1wt5 s GLY 57 CO 0.00 1.58 0.10 -0.51 0.00 0.00 0.00 173.10 174.27 1wt5 s THR 58 N -1.35 0.81 -0.20 0.90 -4.23 -1.26 -1.28 115.64 109.03 1wt5 s THR 58 Ca 0.56 -2.00 -0.15 0.00 -1.18 0.00 0.00 61.69 58.92 1wt5 s THR 58 Cb -0.33 -2.53 0.06 0.00 1.34 0.00 0.00 72.50 71.04 1wt5 s THR 58 CO 0.42 0.00 0.51 0.20 -0.54 0.00 0.00 174.62 175.21 1wt5 s ASN 59 N -3.54 -0.61 -0.03 3.99 0.01 -0.85 -4.99 114.94 108.92 1wt5 s ASN 59 Ca 0.29 1.08 0.03 0.00 -0.71 0.00 0.00 52.86 53.55 1wt5 s ASN 59 Cb 0.05 1.02 0.00 0.00 0.41 0.00 0.00 41.25 42.74 1wt5 s ASN 59 CO 0.15 -0.20 -0.11 -0.31 -1.51 0.00 0.00 177.10 175.12 1wt5 s TYR 60 N 0.92 1.15 0.55 2.20 4.12 -1.26 -0.87 117.35 124.16 1wt5 s TYR 60 Ca -0.05 -0.31 -0.21 0.00 0.02 0.00 0.00 57.07 56.52 1wt5 s TYR 60 Cb -0.06 -0.81 -0.04 0.00 -1.52 0.00 0.00 41.96 39.53 1wt5 s TYR 60 CO -0.08 -0.12 1.32 0.00 0.02 0.00 0.00 175.55 176.68 1wt5 s ALA 61 N 0.19 2.75 0.44 3.71 0.00 -0.39 -4.70 121.76 123.77 1wt5 s ALA 61 Ca -0.04 1.25 0.10 0.00 0.00 0.00 0.00 51.96 53.27 1wt5 s ALA 61 Cb -0.10 -3.54 0.98 0.00 0.00 0.00 0.00 23.12 20.46 1wt5 s ALA 61 CO 0.01 -1.31 2.08 0.93 0.00 0.00 0.00 175.76 177.46 1wt5 h GLU 62 N 1.35 0.39 -0.02 0.00 5.08 -1.97 -0.64 114.58 118.78 1wt5 h GLU 62 Ca -0.51 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 57.83 1wt5 h GLU 62 Cb 1.30 -0.09 -0.00 0.00 0.50 0.00 0.00 28.75 30.46 1wt5 h GLU 62 CO 0.57 0.26 0.17 -0.22 -1.00 0.00 0.00 179.01 178.79 1wt5 h LYS 63 N 0.40 0.00 0.00 2.33 3.64 -1.95 -2.91 116.57 118.09 1wt5 h LYS 63 Ca 0.12 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.50 1wt5 h LYS 63 Cb 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.82 1wt5 h LYS 63 CO -0.03 0.00 0.00 1.19 -2.27 0.00 0.00 179.45 178.34 1wt5 n PHE 64 N -3.05 0.00 0.30 1.91 3.01 -0.77 -4.84 117.46 114.02 1wt5 n PHE 64 Ca -0.02 0.00 0.18 0.00 1.01 0.00 0.00 57.45 58.62 1wt5 n PHE 64 Cb 0.24 0.00 0.94 0.00 -0.01 0.00 0.00 39.48 40.65 1wt5 n PHE 64 CO 0.00 0.00 0.00 -0.22 1.01 0.00 0.00 176.76 177.55 1wt5 h LYS 65 N 0.00 0.00 -0.05 -1.08 3.64 -0.93 0.80 116.57 118.96 1wt5 h LYS 65 Ca 0.00 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 1wt5 h LYS 65 Cb 0.16 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.98 1wt5 h LYS 65 CO 0.00 0.00 0.00 0.27 -2.27 0.00 0.00 179.45 177.45 1wt5 n ASN 66 N -3.15 2.09 0.00 4.20 0.23 -1.26 -4.40 115.26 112.96 1wt5 n ASN 66 Ca -0.01 -1.70 0.00 0.00 -0.53 0.00 0.00 54.58 52.34 1wt5 n ASN 66 Cb 0.29 -0.02 0.00 0.00 -2.08 0.00 0.00 39.78 37.97 1wt5 n ASN 66 CO 0.00 0.00 0.00 0.54 -0.93 0.00 0.00 177.26 176.87 1wt5 n ARG 67 N 0.62 2.84 -3.06 -3.83 1.74 -0.11 -5.00 116.66 109.86 1wt5 n ARG 67 Ca 0.17 0.00 -0.21 0.00 -0.77 0.00 0.00 57.85 57.04 1wt5 n ARG 67 Cb 0.44 -0.70 0.01 0.00 -1.02 0.00 0.00 32.46 31.19 1wt5 n ARG 67 CO 0.00 0.00 0.00 0.14 -1.52 0.00 0.00 177.63 176.25 1wt5 s VAL 68 N -1.04 3.73 -0.28 1.55 -7.23 0.09 -0.74 120.40 116.49 1wt5 s VAL 68 Ca 0.00 -0.69 -0.16 0.00 -1.81 0.00 0.00 61.98 59.32 1wt5 s VAL 68 Cb 0.00 -3.35 0.08 0.00 0.56 0.00 0.00 36.38 33.67 1wt5 s VAL 68 CO 0.00 -0.21 0.68 -0.89 -0.31 0.00 0.00 175.10 174.37 1wt5 s THR 69 N -2.48 -0.00 0.02 5.32 2.01 -1.00 -4.88 115.64 114.63 1wt5 s THR 69 Ca 0.49 0.00 0.08 0.00 0.31 0.00 0.00 61.69 62.58 1wt5 s THR 69 Cb -0.10 -0.99 -0.03 0.00 0.01 0.00 0.00 72.50 71.40 1wt5 s THR 69 CO 0.36 0.00 -0.24 -0.04 -0.69 0.00 0.00 174.62 174.01 1wt5 s MET 70 N 1.62 1.98 0.34 4.92 -1.94 -1.26 -1.70 119.30 123.25 1wt5 s MET 70 Ca -0.10 -1.01 -0.04 0.00 -1.71 0.00 0.00 55.69 52.83 1wt5 s MET 70 Cb -0.05 -2.05 0.01 0.00 2.01 0.00 0.00 34.83 34.74 1wt5 s MET 70 CO -0.20 0.54 0.49 0.95 -0.01 0.00 0.00 175.02 176.79 1wt5 s THR 71 N -0.76 0.00 0.15 2.05 -4.23 -0.88 -4.98 115.64 106.99 1wt5 s THR 71 Ca 0.12 -1.55 -0.21 0.00 -1.18 0.00 0.00 61.69 58.86 1wt5 s THR 71 Cb -0.10 -2.62 0.06 0.00 1.34 0.00 0.00 72.50 71.18 1wt5 s THR 71 CO 0.01 0.00 0.55 0.00 -0.54 0.00 0.00 174.62 174.64 1wt5 s ARG 72 N -3.09 1.22 -0.27 3.99 3.03 -1.26 -1.22 118.95 121.35 1wt5 s ARG 72 Ca 0.29 -0.51 -0.01 0.00 2.03 0.00 0.00 55.73 57.52 1wt5 s ARG 72 Cb -0.01 0.56 0.09 0.00 -1.03 0.00 0.00 34.95 34.56 1wt5 s ARG 72 CO 0.19 -0.52 0.06 0.34 -1.13 0.00 0.00 175.30 174.24 1wt5 s ASP 73 N -2.73 3.74 0.54 -2.89 -1.08 0.11 -4.99 116.67 109.37 1wt5 s ASP 73 Ca 0.01 -1.39 0.34 0.00 -0.52 0.00 0.00 52.55 51.00 1wt5 s ASP 73 Cb -0.00 -0.84 1.50 0.00 -1.46 0.00 0.00 42.92 42.12 1wt5 s ASP 73 CO -0.12 -0.37 2.02 0.74 0.52 0.00 0.00 175.17 177.96 1wt5 h THR 74 N 6.52 0.00 0.00 1.71 2.02 -1.89 -0.75 112.91 120.52 1wt5 h THR 74 Ca -0.15 -0.39 -0.05 0.00 0.77 0.00 0.00 66.41 66.60 1wt5 h THR 74 Cb 1.05 1.36 -0.01 0.00 -1.74 0.00 0.00 68.15 68.81 1wt5 h THR 74 CO 0.43 0.00 -0.22 0.77 0.37 0.00 0.00 175.52 176.87 1wt5 h SER 75 N 0.00 0.00 0.00 4.18 4.64 -1.96 -3.22 113.55 117.19 1wt5 h SER 75 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1wt5 h SER 75 Cb 0.41 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.50 1wt5 h SER 75 CO 0.00 0.22 -0.10 2.30 -0.87 0.00 0.00 176.83 178.38 1wt5 n ILE 76 N -3.26 1.36 -4.16 0.95 -5.35 -0.96 -5.02 119.36 102.91 1wt5 n ILE 76 Ca 0.01 -1.61 -0.41 0.00 -0.27 0.00 0.00 62.75 60.47 1wt5 n ILE 76 Cb 0.50 0.02 -0.02 0.00 -1.74 0.00 0.00 39.64 38.41 1wt5 n ILE 76 CO 0.00 0.00 0.00 -1.20 -1.76 0.00 0.00 176.55 173.59 1wt5 n SER 77 N -1.01 -2.32 -3.98 7.28 7.64 -0.35 -4.76 113.62 116.12 1wt5 n SER 77 Ca 0.11 -1.29 -0.15 0.00 1.01 0.00 0.00 58.87 58.55 1wt5 n SER 77 Cb 0.61 -1.65 -0.13 0.00 -1.01 0.00 0.00 64.21 62.02 1wt5 n SER 77 CO 0.00 0.00 0.00 -0.89 -3.01 0.00 0.00 175.04 171.14 1wt5 s THR 78 N -3.83 0.41 0.12 0.44 2.01 -0.85 -0.74 115.64 113.21 1wt5 s THR 78 Ca 0.32 -0.48 0.10 0.00 0.31 0.00 0.00 61.69 61.94 1wt5 s THR 78 Cb -0.18 -0.40 -0.04 0.00 0.01 0.00 0.00 72.50 71.89 1wt5 s THR 78 CO 0.98 -0.05 -0.22 0.00 -0.69 0.00 0.00 174.62 174.64 1wt5 s ALA 79 N -0.52 2.57 0.07 7.40 0.00 -0.36 0.05 121.76 130.96 1wt5 s ALA 79 Ca -0.02 -1.40 0.04 0.00 0.00 0.00 0.00 51.96 50.58 1wt5 s ALA 79 Cb -0.04 -0.54 -0.03 0.00 0.00 0.00 0.00 23.12 22.50 1wt5 s ALA 79 CO -0.00 0.57 -0.12 0.71 0.00 0.00 0.00 175.76 176.92 1wt5 s TYR 80 N -1.12 1.06 -0.05 0.00 2.02 -0.36 -0.19 117.35 118.71 1wt5 s TYR 80 Ca 0.16 -0.49 -0.02 0.00 -0.37 0.00 0.00 57.07 56.35 1wt5 s TYR 80 Cb -0.10 -0.60 0.03 0.00 -0.40 0.00 0.00 41.96 40.89 1wt5 s TYR 80 CO 0.09 0.02 0.04 0.00 -1.57 0.00 0.00 175.55 174.12 1wt5 s MET 81 N -1.83 0.17 -0.22 -0.62 0.23 -0.31 -2.08 119.30 114.64 1wt5 s MET 81 Ca -0.03 0.27 -0.05 0.00 -1.03 0.00 0.00 55.69 54.85 1wt5 s MET 81 Cb -0.09 -0.66 -0.02 0.00 -1.53 0.00 0.00 34.83 32.52 1wt5 s MET 81 CO 0.02 -0.31 0.01 -1.21 -2.03 0.00 0.00 175.02 171.50 1wt5 s GLU 82 N 2.04 3.57 -0.45 3.16 2.02 -0.69 -0.81 118.70 127.54 1wt5 s GLU 82 Ca 0.04 -0.53 -0.08 0.00 0.02 0.00 0.00 54.97 54.42 1wt5 s GLU 82 Cb -0.12 -3.14 0.11 0.00 0.10 0.00 0.00 34.13 31.07 1wt5 s GLU 82 CO -0.04 -0.11 0.30 -1.17 0.02 0.00 0.00 175.26 174.27 1wt5 s LEU 83 N 1.32 5.49 0.57 1.80 0.20 -0.28 -2.37 118.68 125.41 1wt5 s LEU 83 Ca 0.04 -1.83 -0.07 0.00 0.69 0.00 0.00 54.13 52.96 1wt5 s LEU 83 Cb -0.15 -1.98 -0.02 0.00 -0.43 0.00 0.00 46.19 43.62 1wt5 s LEU 83 CO 0.01 -0.63 0.91 -0.44 -0.29 0.00 0.00 176.35 175.91 1wt5 s SER 84 N 2.41 6.01 -1.10 3.68 0.01 0.08 -2.61 113.70 122.18 1wt5 s SER 84 Ca 0.05 1.02 -0.18 0.00 1.31 0.00 0.00 55.95 58.16 1wt5 s SER 84 Cb -0.25 -2.14 -0.01 0.00 0.21 0.00 0.00 66.02 63.83 1wt5 s SER 84 CO -0.01 -0.85 0.80 0.54 0.41 0.00 0.00 173.24 174.13 1wt5 n ARG 85 N -2.54 -1.31 -1.36 12.44 1.74 -1.00 -4.83 116.66 119.79 1wt5 n ARG 85 Ca 0.04 0.55 -0.31 0.00 -0.77 0.00 0.00 57.85 57.35 1wt5 n ARG 85 Cb 0.56 -4.26 0.08 0.00 -1.02 0.00 0.00 32.46 27.81 1wt5 n ARG 85 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 1wt5 s LEU 86 N -6.21 3.10 0.21 0.55 1.43 0.43 -4.65 118.68 113.54 1wt5 s LEU 86 Ca 0.44 1.83 -0.11 0.00 -1.03 0.00 0.00 54.13 55.26 1wt5 s LEU 86 Cb -0.15 -4.52 -0.00 0.00 0.03 0.00 0.00 46.19 41.54 1wt5 s LEU 86 CO 0.85 -1.93 0.40 0.00 0.23 0.00 0.00 176.35 175.90 1wt5 s ARG 87 N -4.79 1.39 0.25 1.70 3.03 -1.26 0.29 118.95 119.56 1wt5 s ARG 87 Ca 0.62 -1.21 -0.12 0.00 2.03 0.00 0.00 55.73 57.05 1wt5 s ARG 87 Cb -0.17 0.43 0.35 0.00 -1.03 0.00 0.00 34.95 34.53 1wt5 s ARG 87 CO 0.54 -0.55 1.58 1.03 -1.13 0.00 0.00 175.30 176.76 1wt5 h SER 88 N 2.36 -0.94 0.00 -2.89 0.87 -1.97 0.29 113.55 111.27 1wt5 h SER 88 Ca -0.29 0.27 0.00 0.00 -1.23 0.00 0.00 61.79 60.54 1wt5 h SER 88 Cb 1.25 0.58 0.00 0.00 -0.44 0.00 0.00 62.40 63.79 1wt5 h SER 88 CO 0.41 -0.29 0.12 -2.24 -0.53 0.00 0.00 176.83 174.29 1wt5 h ASP 89 N -0.01 0.00 0.58 6.23 3.04 -2.02 -1.12 116.42 123.12 1wt5 h ASP 89 Ca 0.40 0.00 0.00 0.00 -3.24 0.00 0.00 57.03 54.19 1wt5 h ASP 89 Cb 0.63 0.00 0.00 0.00 -1.04 0.00 0.00 39.33 38.92 1wt5 h ASP 89 CO -0.91 0.00 -0.06 0.47 -2.04 0.00 0.00 179.24 176.71 1wt5 n ASP 90 N -2.66 0.15 -4.56 4.15 8.00 0.09 -4.79 116.55 116.94 1wt5 n ASP 90 Ca -0.02 -0.15 -0.43 0.00 0.71 0.00 0.00 54.79 54.90 1wt5 n ASP 90 Cb 0.16 -0.24 -0.04 0.00 -0.02 0.00 0.00 41.12 40.99 1wt5 n ASP 90 CO 0.00 0.00 0.00 0.41 -0.39 0.00 0.00 177.20 177.22 1wt5 n THR 91 N -1.25 0.20 -3.67 -3.53 -1.04 -0.43 -4.83 114.28 99.74 1wt5 n THR 91 Ca 0.13 -0.50 -0.02 0.00 -2.04 0.00 0.00 64.05 61.61 1wt5 n THR 91 Cb 0.27 -2.42 -0.01 0.00 -1.82 0.00 0.00 70.33 66.35 1wt5 n THR 91 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1wt5 s ALA 92 N 9.20 -1.93 -0.14 2.41 0.00 -0.86 -4.27 121.76 126.17 1wt5 s ALA 92 Ca 1.03 0.54 -0.21 0.00 0.00 0.00 0.00 51.96 53.32 1wt5 s ALA 92 Cb -0.41 0.45 -0.03 0.00 0.00 0.00 0.00 23.12 23.13 1wt5 s ALA 92 CO 0.36 -0.98 0.62 0.08 0.00 0.00 0.00 175.76 175.84 1wt5 s VAL 93 N -2.87 5.06 -0.15 0.00 1.01 -0.86 -2.09 120.40 120.49 1wt5 s VAL 93 Ca 0.12 1.22 -0.08 0.00 0.00 0.00 0.00 61.98 63.24 1wt5 s VAL 93 Cb 0.01 -3.95 -0.04 0.00 0.00 0.00 0.00 36.38 32.40 1wt5 s VAL 93 CO -0.02 0.19 0.12 -0.31 0.00 0.00 0.00 175.10 175.09 1wt5 s TYR 94 N 1.33 3.48 0.11 5.22 1.51 0.87 -0.84 117.35 129.03 1wt5 s TYR 94 Ca 0.31 0.40 0.08 0.00 -1.01 0.00 0.00 57.07 56.85 1wt5 s TYR 94 Cb -0.16 -2.03 -0.04 0.00 -0.11 0.00 0.00 41.96 39.63 1wt5 s TYR 94 CO 0.13 0.51 -0.21 0.71 -1.11 0.00 0.00 175.55 175.58 1wt5 s TYR 95 N -0.39 1.80 0.12 2.71 2.02 0.18 0.46 117.35 124.26 1wt5 s TYR 95 Ca 0.11 -0.42 0.09 0.00 -0.37 0.00 0.00 57.07 56.48 1wt5 s TYR 95 Cb -0.12 -0.98 -0.04 0.00 -0.40 0.00 0.00 41.96 40.42 1wt5 s TYR 95 CO 0.01 0.22 -0.17 0.00 -1.57 0.00 0.00 175.55 174.04 1wt5 s ALA 97 N -1.20 -1.60 0.45 0.00 0.00 0.81 -0.64 121.76 119.58 1wt5 s ALA 97 Ca 0.19 2.10 -0.10 0.00 0.00 0.00 0.00 51.96 54.15 1wt5 s ALA 97 Cb -0.10 -1.24 -0.06 0.00 0.00 0.00 0.00 23.12 21.71 1wt5 s ALA 97 CO 0.11 -0.34 0.82 -0.98 0.00 0.00 0.00 175.76 175.37 1wt5 s ARG 98 N 1.44 3.73 -0.03 0.00 1.70 -0.95 -0.24 118.95 124.60 1wt5 s ARG 98 Ca -0.09 0.49 0.02 0.00 -0.47 0.00 0.00 55.73 55.68 1wt5 s ARG 98 Cb -0.06 -2.33 -0.03 0.00 -0.57 0.00 0.00 34.95 31.96 1wt5 s ARG 98 CO -0.16 -0.15 -0.06 -1.54 -1.08 0.00 0.00 175.30 172.32 1wt5 s SER 99 N -3.44 4.73 -0.14 -2.89 1.04 -0.75 -3.04 113.70 109.21 1wt5 s SER 99 Ca 0.52 -0.05 -0.26 0.00 0.48 0.00 0.00 55.95 56.63 1wt5 s SER 99 Cb -0.10 -1.17 -0.26 0.00 0.10 0.00 0.00 66.02 64.59 1wt5 s SER 99 CO 0.36 0.32 0.69 1.23 0.98 0.00 0.00 173.24 176.83 1wt5 h GLY 100 N 4.87 0.05 0.00 7.32 0.00 -0.70 -3.39 103.07 111.23 1wt5 h GLY 100 Ca -0.49 -0.14 0.00 0.00 0.00 0.00 0.00 47.33 46.70 1wt5 h GLY 100 CO 0.53 0.12 0.00 0.61 0.00 0.00 0.00 176.54 177.81 1wt5 n GLY 101 N 1.60 0.99 0.23 4.60 0.00 -1.26 -4.84 105.19 106.51 1wt5 n GLY 101 Ca -0.15 -0.16 0.11 0.00 0.00 0.00 0.00 46.02 45.82 1wt5 n GLY 101 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wt5 h PRO 102 N 0.00 0.00 -5.02 1.61 0.13 -2.06 -3.43 132.00 123.22 1wt5 h PRO 102 Ca 0.00 0.00 -0.47 0.00 -0.87 0.00 0.00 66.00 64.66 1wt5 h PRO 102 Cb 0.00 0.00 -0.14 0.00 0.13 0.00 0.00 31.00 30.99 1wt5 h PRO 102 CO 0.00 0.20 -0.56 1.52 -0.23 0.00 0.00 178.00 178.92 1wt5 s TYR 103 N -3.72 1.75 0.00 1.56 1.13 -1.26 -5.16 117.35 111.65 1wt5 s TYR 103 Ca 0.00 -1.22 0.00 0.00 -1.41 0.00 0.00 57.07 54.44 1wt5 s TYR 103 Cb 0.10 -1.07 0.00 0.00 -1.10 0.00 0.00 41.96 39.89 1wt5 s TYR 103 CO 0.62 -0.29 0.00 1.19 -2.51 0.00 0.00 175.55 174.56 1wt5 n PHE 104 N -0.71 0.00 -1.86 -3.49 3.72 -1.26 -2.71 117.46 111.15 1wt5 n PHE 104 Ca -0.02 0.00 -0.22 0.00 -0.05 0.00 0.00 57.45 57.16 1wt5 n PHE 104 Cb 0.65 0.00 -0.09 0.00 -0.94 0.00 0.00 39.48 39.11 1wt5 n PHE 104 CO 0.00 0.00 0.00 -0.06 -0.05 0.00 0.00 176.76 176.65 1wt5 s PHE 105 N 1.61 1.61 -0.05 1.38 2.99 -1.25 -0.69 117.98 123.59 1wt5 s PHE 105 Ca 0.00 1.32 0.13 0.00 0.00 0.00 0.00 56.93 58.38 1wt5 s PHE 105 Cb 0.00 -3.69 -0.10 0.00 0.00 0.00 0.00 43.02 39.23 1wt5 s PHE 105 CO 0.00 -0.97 1.16 0.38 -0.00 0.00 0.00 175.22 175.78 1wt5 h ASP 106 N 10.64 0.00 -3.44 1.36 2.03 -1.89 -3.45 116.42 121.68 1wt5 h ASP 106 Ca 0.12 0.00 -0.50 0.00 -0.73 0.00 0.00 57.03 55.92 1wt5 h ASP 106 Cb 0.97 0.00 -0.33 0.00 -0.83 0.00 0.00 39.33 39.13 1wt5 h ASP 106 CO 1.13 0.74 -0.81 -0.31 -1.03 0.00 0.00 179.24 178.95 1wt5 s TYR 107 N -2.83 1.38 0.17 4.15 1.51 -1.26 -5.06 117.35 115.41 1wt5 s TYR 107 Ca 0.00 -0.50 0.10 0.00 -1.01 0.00 0.00 57.07 55.67 1wt5 s TYR 107 Cb 0.09 -1.02 -0.04 0.00 -0.11 0.00 0.00 41.96 40.87 1wt5 s TYR 107 CO 0.79 -0.26 -0.17 -1.58 -1.11 0.00 0.00 175.55 173.22 1wt5 s TRP 108 N 0.66 2.47 0.83 2.71 0.52 -1.26 -2.24 118.94 122.64 1wt5 s TRP 108 Ca -0.14 -0.29 -0.12 0.00 0.02 0.00 0.00 56.10 55.57 1wt5 s TRP 108 Cb -0.15 -1.24 0.09 0.00 -1.15 0.00 0.00 33.47 31.02 1wt5 s TRP 108 CO 0.03 0.48 1.15 0.20 0.02 0.00 0.00 176.95 178.83 1wt5 s GLY 109 N -2.61 1.59 0.34 0.98 0.00 0.19 -4.51 107.32 103.30 1wt5 s GLY 109 Ca 0.22 -0.53 0.26 0.00 0.00 0.00 0.00 44.72 44.67 1wt5 s GLY 109 CO 0.12 -0.04 1.78 0.06 0.00 0.00 0.00 173.10 175.02 1wt5 h GLN 110 N -1.17 0.00 0.00 2.90 -0.00 -1.89 -3.45 115.11 111.50 1wt5 h GLN 110 Ca -0.48 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.17 1wt5 h GLN 110 Cb 1.32 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 28.80 1wt5 h GLN 110 CO 0.64 0.00 0.00 0.41 -0.00 0.00 0.00 178.83 179.88 1wt5 n GLY 111 N 0.48 2.35 2.80 0.06 0.00 -1.26 -5.04 105.19 104.59 1wt5 n GLY 111 Ca 0.03 -1.76 -0.27 0.00 0.00 0.00 0.00 46.02 44.01 1wt5 n GLY 111 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1wt5 s THR 112 N -2.11 0.78 0.03 2.61 2.01 0.17 -4.87 115.64 114.26 1wt5 s THR 112 Ca 0.00 -0.57 -0.30 0.00 0.31 0.00 0.00 61.69 61.13 1wt5 s THR 112 Cb 0.00 -1.13 -0.04 0.00 0.01 0.00 0.00 72.50 71.34 1wt5 s THR 112 CO 0.00 -0.05 1.03 -0.22 -0.69 0.00 0.00 174.62 174.68 1wt5 s LEU 113 N 1.76 4.39 -0.10 4.42 2.96 -1.26 -0.09 118.68 130.76 1wt5 s LEU 113 Ca -0.00 1.77 0.00 0.00 -0.22 0.00 0.00 54.13 55.67 1wt5 s LEU 113 Cb -0.16 -3.58 0.02 0.00 0.50 0.00 0.00 46.19 42.98 1wt5 s LEU 113 CO -0.07 -0.28 -0.08 -0.69 -1.32 0.00 0.00 176.35 173.91 1wt5 s VAL 114 N 0.84 1.01 -1.18 1.68 1.01 -0.89 -0.85 120.40 122.03 1wt5 s VAL 114 Ca 0.53 -0.30 0.09 0.00 0.00 0.00 0.00 61.98 62.30 1wt5 s VAL 114 Cb -0.23 -1.02 0.07 0.00 0.00 0.00 0.00 36.38 35.20 1wt5 s VAL 114 CO 0.29 0.36 0.80 0.35 0.00 0.00 0.00 175.10 176.90