#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s72 s ILE 2 N 0.00 1.99 0.10 -0.61 -4.36 -1.26 -5.11 121.20 111.95 1s72 s ILE 2 Ca 0.00 0.00 0.02 0.00 -0.26 0.00 0.00 60.65 60.41 1s72 s ILE 2 Cb 0.00 -2.98 -0.04 0.00 1.25 0.00 0.00 42.46 40.68 1s72 s ILE 2 CO 0.00 0.00 -0.07 -0.44 0.24 0.00 0.00 174.94 174.67 1s72 s SER 3 N -4.78 1.14 0.16 4.36 0.01 -1.26 -5.09 113.70 108.23 1s72 s SER 3 Ca 0.71 -1.00 -0.31 0.00 1.31 0.00 0.00 55.95 56.65 1s72 s SER 3 Cb -0.06 0.09 -0.11 0.00 0.21 0.00 0.00 66.02 66.16 1s72 s SER 3 CO 0.52 -0.46 1.74 -0.31 0.41 0.00 0.00 173.24 175.14 1s72 s TYR 4 N -3.61 2.58 -1.98 2.43 1.51 -1.26 -4.86 117.35 112.16 1s72 s TYR 4 Ca 0.12 0.23 0.27 0.00 -1.01 0.00 0.00 57.07 56.68 1s72 s TYR 4 Cb 0.05 -4.11 0.92 0.00 -0.11 0.00 0.00 41.96 38.71 1s72 s TYR 4 CO -0.05 -4.38 1.67 -1.13 -1.11 0.00 0.00 175.55 170.55 1s72 n SER 5 N 4.80 1.10 -4.23 2.29 3.41 -1.26 -4.85 113.62 114.87 1s72 n SER 5 Ca 0.16 -1.05 -0.24 0.00 -0.26 0.00 0.00 58.87 57.48 1s72 n SER 5 Cb 0.37 0.07 -0.14 0.00 -0.26 0.00 0.00 64.21 64.25 1s72 n SER 5 CO 0.00 0.00 0.00 -0.69 -0.16 0.00 0.00 175.04 174.19 1s72 s VAL 6 N -2.33 1.57 0.42 -3.33 1.01 -1.26 -5.13 120.40 111.35 1s72 s VAL 6 Ca 0.30 -1.18 -0.23 0.00 0.00 0.00 0.00 61.98 60.87 1s72 s VAL 6 Cb 0.20 -1.38 -0.09 0.00 0.00 0.00 0.00 36.38 35.12 1s72 s VAL 6 CO 0.45 0.16 1.06 -1.61 0.00 0.00 0.00 175.10 175.16 1s72 s GLU 7 N -1.20 4.06 -0.05 2.72 2.02 -1.26 -5.05 118.70 119.94 1s72 s GLU 7 Ca 0.06 1.51 -0.02 0.00 0.02 0.00 0.00 54.97 56.55 1s72 s GLU 7 Cb -0.09 -2.45 0.04 0.00 0.10 0.00 0.00 34.13 31.73 1s72 s GLU 7 CO 0.02 -0.23 0.10 0.00 0.02 0.00 0.00 175.26 175.16 1s72 s ALA 8 N -1.70 -0.00 -0.28 5.21 0.00 -1.26 -5.11 121.76 118.61 1s72 s ALA 8 Ca 0.60 0.41 -0.29 0.00 0.00 0.00 0.00 51.96 52.68 1s72 s ALA 8 Cb -0.22 -0.55 -0.01 0.00 0.00 0.00 0.00 23.12 22.35 1s72 s ALA 8 CO 0.27 -0.35 1.41 0.34 0.00 0.00 0.00 175.76 177.43 1s72 s ASP 9 N 1.74 6.55 0.45 0.00 -1.08 -1.26 -4.91 116.67 118.16 1s72 s ASP 9 Ca -0.02 1.31 0.21 0.00 -0.52 0.00 0.00 52.55 53.53 1s72 s ASP 9 Cb -0.12 -2.54 1.18 0.00 -1.46 0.00 0.00 42.92 39.99 1s72 s ASP 9 CO -0.04 -1.16 1.88 1.55 0.52 0.00 0.00 175.17 177.92 1s72 h PRO 10 N 9.86 0.28 0.00 4.34 0.13 -2.00 -1.61 132.00 143.01 1s72 h PRO 10 Ca -0.29 -0.02 0.00 0.00 -0.87 0.00 0.00 66.00 64.83 1s72 h PRO 10 Cb 1.12 -0.06 0.00 0.00 0.13 0.00 0.00 31.00 32.18 1s72 h PRO 10 CO 1.03 0.19 0.00 -0.44 -0.23 0.00 0.00 178.00 178.55 1s72 h ASP 11 N 0.29 0.00 0.00 1.44 3.32 -2.03 -3.24 116.42 116.20 1s72 h ASP 11 Ca 0.43 0.00 -0.04 0.00 0.02 0.00 0.00 57.03 57.44 1s72 h ASP 11 Cb 1.22 0.00 -0.09 0.00 0.22 0.00 0.00 39.33 40.68 1s72 h ASP 11 CO -0.12 0.00 -0.54 0.35 -1.72 0.00 0.00 179.24 177.21 1s72 n THR 12 N -2.84 0.55 -4.01 0.35 -2.24 -0.90 -5.06 114.28 100.14 1s72 n THR 12 Ca 0.02 -0.96 -0.11 0.00 -2.27 0.00 0.00 64.05 60.73 1s72 n THR 12 Cb 0.33 0.41 -0.12 0.00 -2.10 0.00 0.00 70.33 68.86 1s72 n THR 12 CO 0.00 0.00 0.00 -0.89 -0.57 0.00 0.00 175.07 173.61 1s72 s THR 13 N -0.83 0.26 0.00 4.28 2.01 -0.66 -2.29 115.64 118.43 1s72 s THR 13 Ca 0.18 -0.81 0.05 0.00 0.31 0.00 0.00 61.69 61.41 1s72 s THR 13 Cb 0.18 -0.35 -0.01 0.00 0.01 0.00 0.00 72.50 72.32 1s72 s THR 13 CO -0.04 -0.36 -0.14 0.00 -0.69 0.00 0.00 174.62 173.39 1s72 s ALA 14 N -1.16 1.18 0.29 7.40 0.00 -0.29 -4.76 121.76 124.42 1s72 s ALA 14 Ca -0.11 -0.68 0.07 0.00 0.00 0.00 0.00 51.96 51.25 1s72 s ALA 14 Cb -0.08 -0.27 -0.06 0.00 0.00 0.00 0.00 23.12 22.71 1s72 s ALA 14 CO -0.00 0.27 -0.07 0.15 0.00 0.00 0.00 175.76 176.10 1s72 s LYS 15 N -0.57 1.59 -0.04 0.00 1.02 -1.26 0.21 119.74 120.68 1s72 s LYS 15 Ca 0.04 -1.80 -0.29 0.00 0.02 0.00 0.00 55.97 53.94 1s72 s LYS 15 Cb -0.06 -1.27 0.10 0.00 -0.52 0.00 0.00 37.83 36.08 1s72 s LYS 15 CO 0.00 0.07 0.88 0.00 -0.92 0.00 0.00 175.35 175.39 1s72 s ALA 16 N -2.92 -1.84 0.03 5.17 0.00 -0.66 -4.60 121.76 116.95 1s72 s ALA 16 Ca 0.30 1.18 -0.17 0.00 0.00 0.00 0.00 51.96 53.27 1s72 s ALA 16 Cb 0.03 0.08 0.03 0.00 0.00 0.00 0.00 23.12 23.26 1s72 s ALA 16 CO 0.13 -0.55 0.37 -1.64 0.00 0.00 0.00 175.76 174.06 1s72 s MET 17 N -2.40 0.86 0.06 0.00 -1.94 -1.26 -1.46 119.30 113.16 1s72 s MET 17 Ca 0.01 -0.38 0.07 0.00 -1.71 0.00 0.00 55.69 53.68 1s72 s MET 17 Cb -0.01 0.38 -0.04 0.00 2.01 0.00 0.00 34.83 37.18 1s72 s MET 17 CO -0.04 -0.28 -0.15 -0.51 -0.01 0.00 0.00 175.02 174.03 1s72 s LEU 18 N -1.92 2.80 -0.07 -0.03 1.43 -0.65 -4.96 118.68 115.28 1s72 s LEU 18 Ca -0.06 -0.39 0.03 0.00 -1.03 0.00 0.00 54.13 52.68 1s72 s LEU 18 Cb -0.01 -1.63 0.00 0.00 0.03 0.00 0.00 46.19 44.58 1s72 s LEU 18 CO -0.02 0.23 -0.17 -0.13 0.23 0.00 0.00 176.35 176.49 1s72 s ARG 19 N -1.70 2.13 -1.58 1.70 1.81 -1.26 -2.36 118.95 117.70 1s72 s ARG 19 Ca 0.17 -0.61 -0.03 0.00 -1.72 0.00 0.00 55.73 53.54 1s72 s ARG 19 Cb -0.11 -1.72 0.03 0.00 -0.45 0.00 0.00 34.95 32.70 1s72 s ARG 19 CO 0.08 0.14 0.11 0.39 -0.68 0.00 0.00 175.30 175.33 1s72 n GLU 20 N 3.53 -1.11 -2.49 3.54 1.02 -1.08 -4.88 120.64 119.16 1s72 n GLU 20 Ca -0.20 0.12 -0.41 0.00 -0.02 0.00 0.00 57.16 56.65 1s72 n GLU 20 Cb 0.52 -3.79 -0.04 0.00 -0.02 0.00 0.00 31.44 28.11 1s72 n GLU 20 CO 0.00 0.00 0.00 1.03 1.18 0.00 0.00 177.13 179.34 1s72 s ARG 21 N -7.31 4.58 -1.00 3.49 1.81 0.30 -4.51 118.95 116.31 1s72 s ARG 21 Ca 0.10 1.75 -0.16 0.00 -1.72 0.00 0.00 55.73 55.70 1s72 s ARG 21 Cb -0.06 -3.27 0.16 0.00 -0.45 0.00 0.00 34.95 31.34 1s72 s ARG 21 CO 0.99 0.05 1.15 -0.65 -0.68 0.00 0.00 175.30 176.17 1s72 s GLN 22 N -0.38 3.77 0.27 3.54 -0.21 -1.26 0.33 119.66 125.73 1s72 s GLN 22 Ca 0.50 -2.18 -0.12 0.00 0.02 0.00 0.00 55.36 53.58 1s72 s GLN 22 Cb -0.30 -4.86 0.00 0.00 1.00 0.00 0.00 33.01 28.85 1s72 s GLN 22 CO 0.35 -1.66 0.50 0.00 -2.12 0.00 0.00 175.29 172.36 1s72 s MET 23 N 1.75 1.65 0.02 2.91 0.23 -1.23 -5.01 119.30 119.62 1s72 s MET 23 Ca 0.33 -1.34 -0.30 0.00 -1.03 0.00 0.00 55.69 53.35 1s72 s MET 23 Cb -0.05 0.48 -0.07 0.00 -1.53 0.00 0.00 34.83 33.65 1s72 s MET 23 CO -0.07 -0.69 1.70 0.45 -2.03 0.00 0.00 175.02 174.38 1s72 s SER 24 N -3.05 6.60 0.25 -1.18 0.15 -1.26 -4.53 113.70 110.68 1s72 s SER 24 Ca 0.23 2.43 0.07 0.00 0.70 0.00 0.00 55.95 59.38 1s72 s SER 24 Cb -0.01 -2.55 0.28 0.00 -1.71 0.00 0.00 66.02 62.03 1s72 s SER 24 CO 0.11 -0.93 1.57 0.15 1.20 0.00 0.00 173.24 175.34 1s72 h PHE 25 N 9.12 0.16 -0.26 3.44 3.57 -1.95 -2.43 116.94 128.58 1s72 h PHE 25 Ca -0.43 -0.06 -0.16 0.00 3.53 0.00 0.00 57.97 60.85 1s72 h PHE 25 Cb 1.20 -0.03 -0.01 0.00 2.79 0.00 0.00 35.95 39.91 1s72 h PHE 25 CO 0.85 0.72 -0.49 0.87 -2.23 0.00 0.00 178.31 178.02 1s72 h LYS 26 N 0.09 0.72 -0.03 1.11 1.57 -2.01 -2.06 116.57 115.96 1s72 h LYS 26 Ca -0.01 -0.42 -0.09 0.00 -1.87 0.00 0.00 60.65 58.26 1s72 h LYS 26 Cb 1.13 0.04 -0.01 0.00 0.08 0.00 0.00 32.23 33.47 1s72 h LYS 26 CO 0.09 1.04 -0.41 0.45 -0.57 0.00 0.00 179.45 180.05 1s72 h HIS 27 N 0.56 0.06 -0.37 -1.35 3.86 -1.94 -2.96 115.15 113.02 1s72 h HIS 27 Ca 0.03 -0.02 -0.15 0.00 -1.16 0.00 0.00 60.37 59.07 1s72 h HIS 27 Cb 1.05 -0.01 -0.01 0.00 1.06 0.00 0.00 27.41 29.50 1s72 h HIS 27 CO 0.05 0.46 -0.37 0.77 0.86 0.00 0.00 177.93 179.70 1s72 h SER 28 N 0.05 0.97 -0.50 2.45 0.02 -1.01 -1.81 113.55 113.71 1s72 h SER 28 Ca 0.00 -0.47 -0.02 0.00 -0.84 0.00 0.00 61.79 60.47 1s72 h SER 28 Cb 0.74 -0.27 -0.02 0.00 0.14 0.00 0.00 62.40 62.99 1s72 h SER 28 CO 0.06 1.24 0.25 0.11 -1.14 0.00 0.00 176.83 177.34 1s72 h LYS 29 N 0.71 0.72 -0.44 3.45 1.57 -1.29 -0.86 116.57 120.43 1s72 h LYS 29 Ca 0.06 -0.10 -0.01 0.00 -1.87 0.00 0.00 60.65 58.73 1s72 h LYS 29 Cb 0.97 -0.13 -0.02 0.00 0.08 0.00 0.00 32.23 33.12 1s72 h LYS 29 CO 0.09 0.59 0.25 0.00 -0.57 0.00 0.00 179.45 179.81 1s72 h ALA 30 N 1.09 0.56 -0.13 3.86 0.00 -1.45 -0.67 119.26 122.52 1s72 h ALA 30 Ca 0.17 -0.07 -0.02 0.00 0.00 0.00 0.00 54.91 54.99 1s72 h ALA 30 Cb 0.10 -0.17 -0.00 0.00 0.00 0.00 0.00 17.79 17.71 1s72 h ALA 30 CO -0.02 0.06 0.01 0.82 0.00 0.00 0.00 179.25 180.12 1s72 h ILE 31 N 0.57 1.24 0.04 0.00 2.04 -1.16 -2.07 117.51 118.16 1s72 h ILE 31 Ca 0.15 -0.76 0.02 0.00 1.00 0.00 0.00 64.86 65.27 1s72 h ILE 31 Cb 0.02 1.49 -0.02 0.00 -0.74 0.00 0.00 36.82 37.57 1s72 h ILE 31 CO -0.03 0.22 -0.13 0.00 0.00 0.00 0.00 178.15 178.21 1s72 h ALA 32 N 0.77 -0.18 -0.86 1.87 0.00 -1.07 -1.50 119.26 118.29 1s72 h ALA 32 Ca 0.04 -0.00 0.20 0.00 0.00 0.00 0.00 54.91 55.14 1s72 h ALA 32 Cb 0.33 0.22 -0.12 0.00 0.00 0.00 0.00 17.79 18.23 1s72 h ALA 32 CO 0.00 -0.64 0.36 -0.09 0.00 0.00 0.00 179.25 178.89 1s72 h ARG 33 N -0.24 0.40 -0.06 0.00 2.43 -1.05 -1.97 114.38 113.88 1s72 h ARG 33 Ca 0.04 -0.02 -0.22 0.00 -0.81 0.00 0.00 59.98 58.97 1s72 h ARG 33 Cb 0.28 -0.09 0.00 0.00 -0.42 0.00 0.00 29.97 29.75 1s72 h ARG 33 CO -0.11 0.26 -0.85 1.49 -1.51 0.00 0.00 179.97 179.26 1s72 h GLU 34 N 0.41 0.51 0.00 0.20 4.57 -0.77 -3.33 114.58 116.17 1s72 h GLU 34 Ca 0.52 -0.48 0.00 0.00 -1.18 0.00 0.00 59.36 58.22 1s72 h GLU 34 Cb 0.93 0.12 0.00 0.00 -0.16 0.00 0.00 28.75 29.64 1s72 h GLU 34 CO -0.50 1.11 -0.57 0.44 -1.18 0.00 0.00 179.01 178.31 1s72 n ILE 35 N -3.82 0.30 -1.68 2.32 -5.35 -0.62 -4.88 119.36 105.63 1s72 n ILE 35 Ca -0.06 -0.23 -0.40 0.00 -0.27 0.00 0.00 62.75 61.79 1s72 n ILE 35 Cb 0.78 -0.10 0.03 0.00 -1.74 0.00 0.00 39.64 38.61 1s72 n ILE 35 CO 0.00 0.00 0.00 1.17 -1.76 0.00 0.00 176.55 175.96 1s72 n LYS 36 N -2.01 1.55 0.00 6.28 4.81 -0.79 -1.38 118.16 126.62 1s72 n LYS 36 Ca 0.04 0.56 0.00 0.00 -0.87 0.00 0.00 58.31 58.04 1s72 n LYS 36 Cb 0.42 -2.34 0.00 0.00 0.02 0.00 0.00 35.03 33.13 1s72 n LYS 36 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1s72 n GLY 37 N 0.96 2.63 3.92 3.14 0.00 -0.66 -5.01 105.19 110.17 1s72 n GLY 37 Ca 0.10 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.85 1s72 n GLY 37 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1s72 s LYS 38 N -0.21 2.60 0.35 1.61 1.02 -0.48 -4.68 119.74 119.95 1s72 s LYS 38 Ca 0.00 -0.07 -0.20 0.00 0.02 0.00 0.00 55.97 55.72 1s72 s LYS 38 Cb 0.00 -2.20 -0.10 0.00 -0.52 0.00 0.00 37.83 35.01 1s72 s LYS 38 CO 0.00 -0.97 0.86 0.99 -0.92 0.00 0.00 175.35 175.31 1s72 s THR 39 N -3.14 4.45 0.18 2.17 2.01 -1.26 -0.70 115.64 119.35 1s72 s THR 39 Ca 0.57 1.39 -0.18 0.00 0.31 0.00 0.00 61.69 63.78 1s72 s THR 39 Cb -0.11 -3.73 0.12 0.00 0.01 0.00 0.00 72.50 68.79 1s72 s THR 39 CO 0.46 -0.11 1.64 0.00 -0.69 0.00 0.00 174.62 175.91 1s72 h ALA 40 N 2.49 0.16 -0.97 7.40 0.00 -0.78 0.26 119.26 127.82 1s72 h ALA 40 Ca -0.48 0.16 0.02 0.00 0.00 0.00 0.00 54.91 54.61 1s72 h ALA 40 Cb 1.18 0.46 -0.05 0.00 0.00 0.00 0.00 17.79 19.38 1s72 h ALA 40 CO 0.64 -0.53 0.64 0.78 0.00 0.00 0.00 179.25 180.78 1s72 h GLY 41 N -0.09 1.38 0.91 0.00 0.00 -1.49 -1.02 103.07 102.77 1s72 h GLY 41 Ca 0.21 -0.50 -0.02 0.00 0.00 0.00 0.00 47.33 47.02 1s72 h GLY 41 CO -0.50 0.47 0.11 0.83 0.00 0.00 0.00 176.54 177.46 1s72 h GLU 42 N 1.29 0.43 -0.39 4.80 5.08 -1.40 -2.10 114.58 122.29 1s72 h GLU 42 Ca 0.37 -0.08 0.06 0.00 -1.00 0.00 0.00 59.36 58.71 1s72 h GLU 42 Cb -0.10 -0.07 -0.06 0.00 0.50 0.00 0.00 28.75 29.02 1s72 h GLU 42 CO -0.09 0.46 0.05 0.00 -1.00 0.00 0.00 179.01 178.43 1s72 h ALA 43 N 0.95 0.41 -0.08 3.43 0.00 0.09 0.14 119.26 124.20 1s72 h ALA 43 Ca 0.09 0.09 0.02 0.00 0.00 0.00 0.00 54.91 55.11 1s72 h ALA 43 Cb 0.19 0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.10 1s72 h ALA 43 CO -0.01 -0.35 -0.04 0.28 0.00 0.00 0.00 179.25 179.14 1s72 h VAL 44 N 0.17 0.88 -0.84 0.00 2.07 -1.00 0.09 116.25 117.62 1s72 h VAL 44 Ca 0.19 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.73 1s72 h VAL 44 Cb 0.24 0.88 -0.05 0.00 -1.52 0.00 0.00 31.29 30.85 1s72 h VAL 44 CO -0.27 0.00 0.55 0.44 0.02 0.00 0.00 177.57 178.31 1s72 h ASP 45 N -0.03 0.94 0.38 0.57 3.32 -0.85 -1.47 116.42 119.28 1s72 h ASP 45 Ca 0.04 -0.02 -0.01 0.00 0.02 0.00 0.00 57.03 57.06 1s72 h ASP 45 Cb 0.09 -0.23 -0.00 0.00 0.22 0.00 0.00 39.33 39.41 1s72 h ASP 45 CO -0.10 0.67 -0.21 0.22 -1.72 0.00 0.00 179.24 178.10 1s72 h TYR 46 N 1.11 -0.56 -0.12 4.55 3.20 -0.14 -2.15 116.97 122.86 1s72 h TYR 46 Ca 0.32 -0.01 -0.02 0.00 3.14 0.00 0.00 58.73 62.16 1s72 h TYR 46 Cb -0.08 0.19 -0.01 0.00 1.54 0.00 0.00 36.73 38.38 1s72 h TYR 46 CO -0.02 -0.34 -0.02 -0.07 -1.64 0.00 0.00 178.16 176.08 1s72 h LEU 47 N -0.56 0.16 -0.94 2.82 3.38 -0.76 -1.01 115.31 118.40 1s72 h LEU 47 Ca -0.04 -0.02 -0.11 0.00 0.09 0.00 0.00 57.88 57.80 1s72 h LEU 47 Cb 0.45 -0.04 -0.01 0.00 0.09 0.00 0.00 40.66 41.14 1s72 h LEU 47 CO 0.06 0.22 -0.47 -0.33 0.09 0.00 0.00 178.44 178.00 1s72 h GLU 48 N 0.18 0.13 -0.05 1.13 5.08 -1.04 -0.40 114.58 119.60 1s72 h GLU 48 Ca 0.04 -0.07 -0.17 0.00 -1.00 0.00 0.00 59.36 58.16 1s72 h GLU 48 Cb 0.16 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.40 1s72 h GLU 48 CO 0.00 0.58 -0.71 0.00 -1.00 0.00 0.00 179.01 177.88 1s72 h ALA 49 N 1.41 0.70 -0.04 3.43 0.00 -0.56 -0.36 119.26 123.84 1s72 h ALA 49 Ca 0.00 -0.61 -0.01 0.00 0.00 0.00 0.00 54.91 54.30 1s72 h ALA 49 Cb 0.87 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.58 1s72 h ALA 49 CO 0.07 0.79 0.00 0.28 0.00 0.00 0.00 179.25 180.39 1s72 h VAL 50 N 0.17 1.22 -0.66 0.00 2.07 -0.79 0.18 116.25 118.45 1s72 h VAL 50 Ca -0.02 -0.67 0.01 0.00 0.82 0.00 0.00 66.70 66.84 1s72 h VAL 50 Cb 1.27 1.60 -0.03 0.00 -1.52 0.00 0.00 31.29 32.60 1s72 h VAL 50 CO 0.11 0.18 0.43 0.40 0.02 0.00 0.00 177.57 178.72 1s72 h ILE 51 N -0.20 1.17 0.00 4.57 2.04 -0.99 -0.72 117.51 123.39 1s72 h ILE 51 Ca 0.01 -0.32 -0.05 0.00 1.00 0.00 0.00 64.86 65.51 1s72 h ILE 51 Cb 0.29 0.20 -0.01 0.00 -0.74 0.00 0.00 36.82 36.56 1s72 h ILE 51 CO 0.00 0.17 -0.23 -0.08 0.00 0.00 0.00 178.15 178.00 1s72 h GLU 52 N 0.90 0.00 0.00 2.37 4.57 -0.77 -3.47 114.58 118.17 1s72 h GLU 52 Ca 0.24 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.42 1s72 h GLU 52 Cb -0.10 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.49 1s72 h GLU 52 CO -0.05 0.23 0.00 0.41 -1.18 0.00 0.00 179.01 178.42 1s72 n GLY 53 N 0.42 0.85 0.31 1.92 0.00 0.40 -4.95 105.19 104.14 1s72 n GLY 53 Ca 0.01 -0.01 0.11 0.00 0.00 0.00 0.00 46.02 46.13 1s72 n GLY 53 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1s72 n ASP 54 N 0.02 1.48 -3.70 1.61 8.00 0.19 -4.85 116.55 119.31 1s72 n ASP 54 Ca 0.00 -1.17 -0.21 0.00 0.71 0.00 0.00 54.79 54.11 1s72 n ASP 54 Cb 0.00 0.48 -0.18 0.00 -0.02 0.00 0.00 41.12 41.40 1s72 n ASP 54 CO 0.00 0.00 0.00 -1.58 -0.39 0.00 0.00 177.20 175.23 1s72 s GLN 55 N -2.62 0.16 0.28 -1.24 2.00 -1.02 -4.96 119.66 112.26 1s72 s GLN 55 Ca 0.17 0.24 -0.15 0.00 -2.00 0.00 0.00 55.36 53.63 1s72 s GLN 55 Cb 0.18 -0.78 -0.08 0.00 0.80 0.00 0.00 33.01 33.12 1s72 s GLN 55 CO 0.63 -0.35 0.70 -1.25 -0.50 0.00 0.00 175.29 174.51 1s72 s PRO 56 N 2.10 4.03 -0.27 1.67 0.04 -1.26 -3.88 135.00 137.42 1s72 s PRO 56 Ca 0.05 0.65 -0.13 0.00 0.04 0.00 0.00 61.00 61.61 1s72 s PRO 56 Cb -0.12 -2.58 -0.04 0.00 0.04 0.00 0.00 34.50 31.79 1s72 s PRO 56 CO -0.04 0.24 0.28 0.08 0.04 0.00 0.00 177.00 177.60 1s72 s VAL 57 N -1.84 5.24 0.17 -0.36 1.01 0.11 -4.86 120.40 119.88 1s72 s VAL 57 Ca 0.50 0.36 -0.32 0.00 0.00 0.00 0.00 61.98 62.53 1s72 s VAL 57 Cb -0.12 -3.61 -0.11 0.00 0.00 0.00 0.00 36.38 32.54 1s72 s VAL 57 CO 0.19 0.20 1.74 -2.84 0.00 0.00 0.00 175.10 174.39 1s72 s PRO 58 N 1.91 4.14 -0.71 2.72 0.02 -1.26 -1.77 135.00 140.05 1s72 s PRO 58 Ca 0.11 2.57 -0.11 0.00 0.02 0.00 0.00 61.00 63.59 1s72 s PRO 58 Cb -0.16 -3.27 0.19 0.00 0.02 0.00 0.00 34.50 31.28 1s72 s PRO 58 CO 0.10 -0.77 0.61 -0.06 -0.33 0.00 0.00 177.00 176.56 1s72 s PHE 59 N 1.73 3.59 -0.13 6.54 2.99 -0.42 -4.86 117.98 127.43 1s72 s PHE 59 Ca 0.76 -2.12 0.16 0.00 0.00 0.00 0.00 56.93 55.73 1s72 s PHE 59 Cb -0.48 -3.62 -0.08 0.00 0.00 0.00 0.00 43.02 38.85 1s72 s PHE 59 CO 0.33 -0.95 1.02 0.87 -0.00 0.00 0.00 175.22 176.49 1s72 h LYS 60 N 7.73 0.00 0.00 0.44 1.57 -1.92 -3.40 116.57 120.99 1s72 h LYS 60 Ca 0.01 0.00 -0.24 0.00 -1.87 0.00 0.00 60.65 58.55 1s72 h LYS 60 Cb 1.02 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 33.30 1s72 h LYS 60 CO 0.78 0.36 -1.81 0.94 -0.57 0.00 0.00 179.45 179.15 1s72 n GLN 61 N -2.99 0.32 -2.92 3.15 7.27 -1.26 -4.77 117.38 116.17 1s72 n GLN 61 Ca -0.06 0.12 -0.43 0.00 0.07 0.00 0.00 57.00 56.70 1s72 n GLN 61 Cb 0.81 -1.08 0.01 0.00 2.41 0.00 0.00 30.24 32.39 1s72 n GLN 61 CO 0.00 0.00 0.00 0.72 0.07 0.00 0.00 177.06 177.85 1s72 n HIS 62 N -3.48 2.38 -0.44 3.69 8.25 -1.26 -4.72 115.22 119.64 1s72 n HIS 62 Ca -0.28 -2.62 0.05 0.00 -0.26 0.00 0.00 57.72 54.61 1s72 n HIS 62 Cb 0.72 -1.36 0.11 0.00 1.12 0.00 0.00 29.99 30.58 1s72 n HIS 62 CO 0.00 0.00 0.00 0.27 0.64 0.00 0.00 176.34 177.25 1s72 n ASN 63 N 1.69 2.61 -4.66 0.41 6.94 -1.26 -4.96 115.26 116.03 1s72 n ASN 63 Ca 0.28 -2.41 -0.42 0.00 -0.02 0.00 0.00 54.58 52.01 1s72 n ASN 63 Cb 0.34 -0.24 -0.03 0.00 -2.36 0.00 0.00 39.78 37.49 1s72 n ASN 63 CO 0.00 0.00 0.00 -0.94 -1.03 0.00 0.00 177.26 175.29 1s72 s SER 64 N -1.57 6.51 0.00 0.53 1.04 -1.26 -1.26 113.70 117.69 1s72 s SER 64 Ca 0.20 2.56 0.00 0.00 0.48 0.00 0.00 55.95 59.19 1s72 s SER 64 Cb 0.15 -2.54 0.00 0.00 0.10 0.00 0.00 66.02 63.73 1s72 s SER 64 CO 0.06 -1.01 0.00 0.61 0.98 0.00 0.00 173.24 173.88 1s72 n GLY 65 N 4.39 0.82 3.70 7.32 0.00 -1.26 -5.00 105.19 115.16 1s72 n GLY 65 Ca 0.19 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.79 1s72 n GLY 65 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1s72 s VAL 66 N -3.31 4.56 0.46 1.61 1.01 -0.39 -5.01 120.40 119.32 1s72 s VAL 66 Ca 0.00 1.84 -0.23 0.00 0.00 0.00 0.00 61.98 63.59 1s72 s VAL 66 Cb 0.00 -4.18 -0.08 0.00 0.00 0.00 0.00 36.38 32.12 1s72 s VAL 66 CO 0.00 0.09 1.14 -0.83 0.00 0.00 0.00 175.10 175.50 1s72 s GLY 67 N 1.12 2.76 0.57 4.51 0.00 -1.26 -4.76 107.32 110.26 1s72 s GLY 67 Ca 0.53 0.89 -0.19 0.00 0.00 0.00 0.00 44.72 45.96 1s72 s GLY 67 CO 0.25 1.33 1.14 0.30 0.00 0.00 0.00 173.10 176.12 1s72 s HIS 68 N -1.58 2.61 -0.08 1.90 0.09 -1.26 -3.45 115.29 113.52 1s72 s HIS 68 Ca 0.63 1.54 0.02 0.00 -0.00 0.00 0.00 55.06 57.25 1s72 s HIS 68 Cb -0.27 -3.31 0.02 0.00 -0.00 0.00 0.00 32.58 29.02 1s72 s HIS 68 CO 0.33 -1.71 -0.12 0.15 -0.00 0.00 0.00 174.74 173.39 1s72 s LYS 69 N -3.41 1.79 0.39 1.40 -0.14 0.01 -4.88 119.74 114.89 1s72 s LYS 69 Ca 0.73 -0.42 0.07 0.00 -1.36 0.00 0.00 55.97 54.98 1s72 s LYS 69 Cb -0.24 -1.55 0.78 0.00 -1.68 0.00 0.00 37.83 35.14 1s72 s LYS 69 CO 0.30 -0.04 1.99 0.66 -0.76 0.00 0.00 175.35 177.49 1s72 h SER 70 N 7.28 0.44 0.56 2.83 4.64 -1.97 -2.39 113.55 124.94 1s72 h SER 70 Ca -0.31 -0.04 0.00 0.00 -0.47 0.00 0.00 61.79 60.97 1s72 h SER 70 Cb 1.17 -0.11 0.00 0.00 -0.31 0.00 0.00 62.40 63.15 1s72 h SER 70 CO 0.47 0.41 0.00 0.29 -0.87 0.00 0.00 176.83 177.12 1s72 n LYS 71 N -4.39 0.17 -2.61 4.77 5.02 -1.26 -4.71 118.16 115.15 1s72 n LYS 71 Ca 0.02 0.10 -0.43 0.00 -2.02 0.00 0.00 58.31 55.99 1s72 n LYS 71 Cb 0.14 -1.50 -0.02 0.00 -0.02 0.00 0.00 35.03 33.63 1s72 n LYS 71 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1s72 s VAL 72 N -2.77 4.60 -0.20 -0.18 1.01 -0.90 -4.95 120.40 117.01 1s72 s VAL 72 Ca 0.16 1.90 -0.08 0.00 0.00 0.00 0.00 61.98 63.96 1s72 s VAL 72 Cb 0.14 -4.22 -0.04 0.00 0.00 0.00 0.00 36.38 32.26 1s72 s VAL 72 CO 0.36 -0.05 0.09 -0.62 0.00 0.00 0.00 175.10 174.88 1s72 s ASP 73 N 1.28 5.74 0.00 3.32 2.15 -1.26 -4.31 116.67 123.59 1s72 s ASP 73 Ca 0.50 0.08 0.00 0.00 0.43 0.00 0.00 52.55 53.56 1s72 s ASP 73 Cb -0.19 -2.00 0.00 0.00 -0.30 0.00 0.00 42.92 40.43 1s72 s ASP 73 CO 0.16 0.14 0.00 0.61 -0.17 0.00 0.00 175.17 175.91 1s72 n GLY 74 N 3.76 0.50 3.82 2.66 0.00 -1.26 -4.96 105.19 109.71 1s72 n GLY 74 Ca -0.16 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.78 1s72 n GLY 74 CO 0.00 0.00 0.00 0.86 0.00 0.00 0.00 173.32 174.18 1s72 s TRP 75 N -2.08 0.03 0.02 1.61 -0.11 -1.26 -5.13 118.94 112.02 1s72 s TRP 75 Ca 0.00 -0.64 -0.01 0.00 1.22 0.00 0.00 56.10 56.67 1s72 s TRP 75 Cb 0.00 0.80 -0.01 0.00 -1.50 0.00 0.00 33.47 32.76 1s72 s TRP 75 CO 0.00 -1.45 -0.02 -0.40 -4.62 0.00 0.00 176.95 170.46 1s72 n ASP 76 N -1.14 0.54 -4.75 5.86 5.68 -1.26 -4.73 116.55 116.75 1s72 n ASP 76 Ca -0.07 0.07 -0.41 0.00 -0.50 0.00 0.00 54.79 53.89 1s72 n ASP 76 Cb 0.60 -0.18 -0.04 0.00 -1.14 0.00 0.00 41.12 40.36 1s72 n ASP 76 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1s72 s ALA 77 N -2.04 3.41 0.09 2.12 0.00 -1.26 -0.81 121.76 123.27 1s72 s ALA 77 Ca -0.02 0.91 -0.25 0.00 0.00 0.00 0.00 51.96 52.60 1s72 s ALA 77 Cb 0.01 -3.36 0.08 0.00 0.00 0.00 0.00 23.12 19.85 1s72 s ALA 77 CO 0.03 -0.23 0.70 0.20 0.00 0.00 0.00 175.76 176.46 1s72 s GLY 78 N -0.54 -0.56 0.22 0.00 0.00 -1.22 -1.30 107.32 103.92 1s72 s GLY 78 Ca 0.47 0.74 -0.00 0.00 0.00 0.00 0.00 44.72 45.92 1s72 s GLY 78 CO 0.40 0.28 0.30 0.54 0.00 0.00 0.00 173.10 174.62 1s72 n ARG 79 N -0.24 0.43 -3.32 2.90 1.74 -0.73 -4.73 116.66 112.72 1s72 n ARG 79 Ca -0.14 -1.83 -0.26 0.00 -0.77 0.00 0.00 57.85 54.85 1s72 n ARG 79 Cb 0.63 1.73 -0.07 0.00 -1.02 0.00 0.00 32.46 33.73 1s72 n ARG 79 CO 0.00 0.00 0.00 0.66 -1.52 0.00 0.00 177.63 176.77 1s72 n TYR 80 N -0.37 2.52 -1.64 -1.55 4.02 -1.26 0.07 117.16 118.93 1s72 n TYR 80 Ca 0.01 -3.98 -0.16 0.00 -0.01 0.00 0.00 57.90 53.76 1s72 n TYR 80 Cb 0.38 -0.50 -0.10 0.00 -0.02 0.00 0.00 39.34 39.10 1s72 n TYR 80 CO 0.00 0.00 0.00 -2.14 -1.01 0.00 0.00 176.86 173.71 1s72 s PRO 81 N -2.20 1.40 0.22 -0.72 0.02 -1.26 -4.81 135.00 127.65 1s72 s PRO 81 Ca 0.39 -0.24 -0.06 0.00 0.02 0.00 0.00 61.00 61.11 1s72 s PRO 81 Cb 0.17 -4.95 0.19 0.00 0.02 0.00 0.00 34.50 29.93 1s72 s PRO 81 CO -0.05 -5.09 1.69 1.05 -0.33 0.00 0.00 177.00 174.28 1s72 h GLU 82 N 11.76 0.94 0.57 5.54 4.11 -1.93 -2.05 114.58 133.52 1s72 h GLU 82 Ca 0.03 -0.28 -0.03 0.00 0.07 0.00 0.00 59.36 59.14 1s72 h GLU 82 Cb 0.99 -0.09 0.01 0.00 0.50 0.00 0.00 28.75 30.16 1s72 h GLU 82 CO 1.03 0.94 -0.27 -0.22 0.07 0.00 0.00 179.01 180.56 1s72 h LYS 83 N 0.86 -0.73 -0.71 1.06 3.64 -2.00 0.23 116.57 118.92 1s72 h LYS 83 Ca 0.16 0.05 0.06 0.00 -1.27 0.00 0.00 60.65 59.65 1s72 h LYS 83 Cb 0.53 0.17 -0.04 0.00 -0.41 0.00 0.00 32.23 32.47 1s72 h LYS 83 CO 0.03 -0.43 0.47 0.00 -2.27 0.00 0.00 179.45 177.25 1s72 h ALA 84 N -0.70 1.70 -0.59 5.00 0.00 -1.93 -0.97 119.26 121.77 1s72 h ALA 84 Ca -0.08 -0.02 -0.06 0.00 0.00 0.00 0.00 54.91 54.75 1s72 h ALA 84 Cb 0.65 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 18.22 1s72 h ALA 84 CO 0.13 0.19 0.11 0.77 0.00 0.00 0.00 179.25 180.45 1s72 h SER 85 N 0.75 0.89 -0.42 0.00 0.02 -1.17 -1.07 113.55 112.55 1s72 h SER 85 Ca 0.31 -0.19 -0.10 0.00 -0.84 0.00 0.00 61.79 60.97 1s72 h SER 85 Cb 0.25 -0.24 -0.02 0.00 0.14 0.00 0.00 62.40 62.53 1s72 h SER 85 CO -0.10 0.89 -0.11 0.11 -1.14 0.00 0.00 176.83 176.48 1s72 h LYS 86 N 0.90 0.88 -0.20 3.45 1.57 0.34 -0.78 116.57 122.74 1s72 h LYS 86 Ca 0.19 -0.31 -0.08 0.00 -1.87 0.00 0.00 60.65 58.58 1s72 h LYS 86 Cb 0.37 -0.07 -0.01 0.00 0.08 0.00 0.00 32.23 32.60 1s72 h LYS 86 CO 0.01 0.95 -0.22 0.00 -0.57 0.00 0.00 179.45 179.62 1s72 h ALA 87 N 1.08 1.26 -0.08 3.86 0.00 -0.85 -1.82 119.26 122.70 1s72 h ALA 87 Ca 0.13 -0.30 -0.16 0.00 0.00 0.00 0.00 54.91 54.59 1s72 h ALA 87 Cb 0.63 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 1s72 h ALA 87 CO 0.04 0.49 -0.63 0.74 0.00 0.00 0.00 179.25 179.89 1s72 h PHE 88 N 0.32 0.39 -0.44 0.00 -1.00 -0.76 -1.41 116.94 114.05 1s72 h PHE 88 Ca 0.05 -0.16 -0.05 0.00 2.81 0.00 0.00 57.97 60.63 1s72 h PHE 88 Cb 0.57 -0.07 -0.02 0.00 3.61 0.00 0.00 35.95 40.04 1s72 h PHE 88 CO 0.01 0.85 0.09 -0.07 -1.61 0.00 0.00 178.31 177.58 1s72 h LEU 89 N 0.22 0.62 -0.66 1.54 3.38 -0.51 0.19 115.31 120.10 1s72 h LEU 89 Ca -0.01 -0.11 -0.11 0.00 0.09 0.00 0.00 57.88 57.75 1s72 h LEU 89 Cb 1.15 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 41.72 1s72 h LEU 89 CO 0.10 0.64 -0.10 0.44 0.09 0.00 0.00 178.44 179.61 1s72 h ASP 90 N 0.65 0.94 -0.57 -0.43 5.19 -0.99 0.90 116.42 122.11 1s72 h ASP 90 Ca 0.15 -0.30 -0.07 0.00 -0.62 0.00 0.00 57.03 56.19 1s72 h ASP 90 Cb 0.28 -0.26 -0.02 0.00 0.18 0.00 0.00 39.33 39.51 1s72 h ASP 90 CO 0.00 1.05 0.09 0.25 -3.12 0.00 0.00 179.24 177.52 1s72 h LEU 91 N 0.85 0.91 -0.34 1.55 5.85 -0.17 -2.03 115.31 121.94 1s72 h LEU 91 Ca 0.14 -0.26 -0.19 0.00 0.84 0.00 0.00 57.88 58.40 1s72 h LEU 91 Cb 0.64 -0.24 -0.00 0.00 0.37 0.00 0.00 40.66 41.42 1s72 h LEU 91 CO 0.04 0.94 -0.76 -0.07 -0.34 0.00 0.00 178.44 178.26 1s72 h LEU 92 N 0.85 0.56 -0.97 2.25 3.38 -0.44 -1.30 115.31 119.63 1s72 h LEU 92 Ca 0.17 -0.38 -0.03 0.00 0.09 0.00 0.00 57.88 57.74 1s72 h LEU 92 Cb 0.42 -0.17 -0.04 0.00 0.09 0.00 0.00 40.66 40.97 1s72 h LEU 92 CO 0.01 1.13 0.40 -0.08 0.09 0.00 0.00 178.44 179.99 1s72 h GLU 93 N 0.31 1.13 0.19 1.13 4.81 -0.71 0.87 114.58 122.32 1s72 h GLU 93 Ca -0.04 -0.15 -0.01 0.00 -0.13 0.00 0.00 59.36 59.03 1s72 h GLU 93 Cb 1.35 -0.21 0.00 0.00 0.63 0.00 0.00 28.75 30.52 1s72 h GLU 93 CO 0.13 0.86 -0.09 -0.97 -0.73 0.00 0.00 179.01 178.21 1s72 h ASN 94 N 1.13 -0.22 0.24 1.04 -1.24 -1.25 -1.80 115.58 113.48 1s72 h ASN 94 Ca 0.28 -0.29 0.01 0.00 0.71 0.00 0.00 56.30 57.01 1s72 h ASN 94 Cb 0.09 0.06 -0.04 0.00 0.73 0.00 0.00 38.32 39.16 1s72 h ASN 94 CO -0.04 0.21 -0.42 0.00 -1.29 0.00 0.00 177.43 175.89 1s72 h ALA 95 N -0.05 -0.82 -0.63 1.57 0.00 -1.05 0.18 119.26 118.45 1s72 h ALA 95 Ca -0.03 -0.11 0.14 0.00 0.00 0.00 0.00 54.91 54.92 1s72 h ALA 95 Cb 0.49 0.67 -0.04 0.00 0.00 0.00 0.00 17.79 18.92 1s72 h ALA 95 CO 0.04 -1.02 0.43 0.28 0.00 0.00 0.00 179.25 178.99 1s72 h VAL 96 N -0.74 0.79 -0.16 0.00 2.07 -0.91 0.24 116.25 117.55 1s72 h VAL 96 Ca -0.00 -0.08 -0.17 0.00 0.82 0.00 0.00 66.70 67.26 1s72 h VAL 96 Cb 0.71 0.53 0.01 0.00 -1.52 0.00 0.00 31.29 31.02 1s72 h VAL 96 CO -0.17 0.04 -0.58 1.23 0.02 0.00 0.00 177.57 178.11 1s72 h GLY 97 N 0.24 0.73 0.99 2.17 0.00 -0.33 -1.66 103.07 105.22 1s72 h GLY 97 Ca 0.30 -0.99 -0.03 0.00 0.00 0.00 0.00 47.33 46.62 1s72 h GLY 97 CO -0.06 0.88 0.25 3.43 0.00 0.00 0.00 176.54 181.04 1s72 h ASN 98 N 0.35 0.78 -0.54 0.19 -0.26 0.64 -1.82 115.58 114.91 1s72 h ASN 98 Ca -0.03 -0.15 0.06 0.00 -0.56 0.00 0.00 56.30 55.62 1s72 h ASN 98 Cb 1.21 -0.20 -0.05 0.00 -1.06 0.00 0.00 38.32 38.21 1s72 h ASN 98 CO 0.12 0.72 0.25 0.00 -1.06 0.00 0.00 177.43 177.46 1s72 h ALA 99 N 1.09 0.69 -0.41 -0.83 0.00 -0.51 -2.71 119.26 116.59 1s72 h ALA 99 Ca 0.19 0.04 -0.08 0.00 0.00 0.00 0.00 54.91 55.07 1s72 h ALA 99 Cb 0.17 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.92 1s72 h ALA 99 CO -0.02 -0.13 -0.04 -0.44 0.00 0.00 0.00 179.25 178.62 1s72 h ASP 100 N 0.47 0.75 0.14 0.00 3.32 -0.97 -2.23 116.42 117.89 1s72 h ASP 100 Ca 0.25 -0.33 0.00 0.00 0.02 0.00 0.00 57.03 56.97 1s72 h ASP 100 Cb 0.22 -0.20 0.00 0.00 0.22 0.00 0.00 39.33 39.56 1s72 h ASP 100 CO -0.21 0.90 0.00 1.57 -1.72 0.00 0.00 179.24 179.79 1s72 n HIS 101 N -4.38 0.00 0.49 4.55 -0.00 -0.71 -1.18 115.22 113.98 1s72 n HIS 101 Ca -0.01 0.00 0.06 0.00 0.46 0.00 0.00 57.72 58.23 1s72 n HIS 101 Cb 0.32 -0.33 0.05 0.00 -0.12 0.00 0.00 29.99 29.92 1s72 n HIS 101 CO 0.00 0.00 0.00 1.04 0.46 0.00 0.00 176.34 177.84 1s72 n GLN 102 N -1.33 0.72 0.00 1.57 6.02 -0.93 -5.00 117.38 118.44 1s72 n GLN 102 Ca 0.03 -1.24 0.00 0.00 -0.01 0.00 0.00 57.00 55.78 1s72 n GLN 102 Cb 0.05 -1.23 0.00 0.00 1.02 0.00 0.00 30.24 30.08 1s72 n GLN 102 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1s72 n GLY 103 N 0.68 0.89 3.89 1.08 0.00 -0.33 -5.08 105.19 106.32 1s72 n GLY 103 Ca 0.07 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.80 1s72 n GLY 103 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1s72 s PHE 104 N -2.24 2.10 -0.79 1.61 0.40 -0.89 -4.99 117.98 113.18 1s72 s PHE 104 Ca 0.00 0.53 -0.14 0.00 -0.60 0.00 0.00 56.93 56.73 1s72 s PHE 104 Cb 0.00 -3.79 0.21 0.00 0.51 0.00 0.00 43.02 39.94 1s72 s PHE 104 CO 0.00 -2.39 0.72 0.34 0.70 0.00 0.00 175.22 174.59 1s72 s ASP 105 N -4.64 6.62 0.04 1.36 2.15 -1.26 -4.24 116.67 116.70 1s72 s ASP 105 Ca 0.69 -2.61 -0.09 0.00 0.43 0.00 0.00 52.55 50.96 1s72 s ASP 105 Cb -0.08 -2.19 -0.02 0.00 -0.30 0.00 0.00 42.92 40.33 1s72 s ASP 105 CO 0.52 -0.59 1.15 1.23 -0.17 0.00 0.00 175.17 177.31 1s72 h GLY 106 N 7.84 -2.11 -0.14 2.66 0.00 -1.84 -2.58 103.07 106.90 1s72 h GLY 106 Ca 0.06 1.02 0.24 0.00 0.00 0.00 0.00 47.33 48.66 1s72 h GLY 106 CO 0.78 -0.71 0.58 0.83 0.00 0.00 0.00 176.54 178.02 1s72 h GLU 107 N -0.02 0.56 0.00 4.80 5.08 -1.94 -1.05 114.58 122.01 1s72 h GLU 107 Ca 0.04 -0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.37 1s72 h GLU 107 Cb 0.13 -0.13 0.00 0.00 0.50 0.00 0.00 28.75 29.25 1s72 h GLU 107 CO -0.25 0.37 0.00 0.00 -1.00 0.00 0.00 179.01 178.13 1s72 n ALA 108 N -2.32 2.04 -1.78 3.43 0.00 -0.98 -1.32 120.51 119.58 1s72 n ALA 108 Ca 0.26 -0.07 -0.36 0.00 0.00 0.00 0.00 53.44 53.28 1s72 n ALA 108 Cb 0.73 -1.38 -0.01 0.00 0.00 0.00 0.00 19.45 18.79 1s72 n ALA 108 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.50 175.86 1s72 s MET 109 N -3.02 3.62 0.21 0.00 -1.94 -0.40 -4.67 119.30 113.09 1s72 s MET 109 Ca 0.11 1.62 -0.20 0.00 -1.71 0.00 0.00 55.69 55.50 1s72 s MET 109 Cb 0.14 -2.19 -0.08 0.00 2.01 0.00 0.00 34.83 34.71 1s72 s MET 109 CO 0.43 -0.63 0.72 0.99 -0.01 0.00 0.00 175.02 176.52 1s72 s THR 110 N -1.72 4.55 -0.85 2.05 2.01 -0.20 -0.97 115.64 120.50 1s72 s THR 110 Ca 0.68 1.34 -0.24 0.00 0.31 0.00 0.00 61.69 63.78 1s72 s THR 110 Cb -0.24 -3.90 0.06 0.00 0.01 0.00 0.00 72.50 68.43 1s72 s THR 110 CO 0.28 0.27 1.26 -0.63 -0.69 0.00 0.00 174.62 175.11 1s72 s ILE 111 N -1.44 4.06 0.09 1.82 1.01 0.12 -0.43 121.20 126.43 1s72 s ILE 111 Ca 0.41 -0.44 -0.16 0.00 0.00 0.00 0.00 60.65 60.46 1s72 s ILE 111 Cb -0.18 -4.90 -0.09 0.00 0.01 0.00 0.00 42.46 37.30 1s72 s ILE 111 CO 0.22 -1.76 1.41 0.50 0.00 0.00 0.00 174.94 175.31 1s72 h LYS 112 N 9.68 0.64 -3.23 2.79 3.64 -1.25 -1.76 116.57 127.07 1s72 h LYS 112 Ca -0.05 -0.33 -0.21 0.00 -1.27 0.00 0.00 60.65 58.79 1s72 h LYS 112 Cb 1.04 0.01 -0.29 0.00 -0.41 0.00 0.00 32.23 32.57 1s72 h LYS 112 CO 1.29 0.94 -0.54 -1.58 -2.27 0.00 0.00 179.45 177.28 1s72 s HIS 113 N -4.36 -0.21 -0.15 1.91 5.04 -1.07 -4.80 115.29 111.65 1s72 s HIS 113 Ca -0.13 0.54 -0.08 0.00 -1.54 0.00 0.00 55.06 53.85 1s72 s HIS 113 Cb 0.08 0.00 0.06 0.00 0.04 0.00 0.00 32.58 32.76 1s72 s HIS 113 CO 0.81 -0.15 0.36 0.54 -2.34 0.00 0.00 174.74 173.96 1s72 s VAL 114 N 0.79 -0.05 -0.24 0.89 0.11 -1.26 -0.19 120.40 120.46 1s72 s VAL 114 Ca -0.06 0.11 -0.26 0.00 -2.93 0.00 0.00 61.98 58.85 1s72 s VAL 114 Cb -0.07 -0.54 0.08 0.00 -1.53 0.00 0.00 36.38 34.31 1s72 s VAL 114 CO -0.04 0.05 0.76 0.00 -3.33 0.00 0.00 175.10 172.54 1s72 s ALA 115 N 1.40 -1.81 0.04 1.54 0.00 -0.90 -4.78 121.76 117.24 1s72 s ALA 115 Ca -0.09 1.90 0.00 0.00 0.00 0.00 0.00 51.96 53.77 1s72 s ALA 115 Cb -0.09 -1.04 -0.04 0.00 0.00 0.00 0.00 23.12 21.95 1s72 s ALA 115 CO -0.11 -0.33 0.13 0.00 0.00 0.00 0.00 175.76 175.45 1s72 s ALA 116 N 0.11 3.75 -0.02 0.00 0.00 -1.26 -1.64 121.76 122.69 1s72 s ALA 116 Ca -0.01 -0.89 0.00 0.00 0.00 0.00 0.00 51.96 51.06 1s72 s ALA 116 Cb -0.04 -1.65 0.02 0.00 0.00 0.00 0.00 23.12 21.45 1s72 s ALA 116 CO 0.01 0.76 0.00 -1.01 0.00 0.00 0.00 175.76 175.52 1s72 s HIS 117 N -1.36 0.19 -0.37 0.00 3.76 -0.10 -4.96 115.29 112.46 1s72 s HIS 117 Ca 0.29 0.02 -0.29 0.00 -0.15 0.00 0.00 55.06 54.94 1s72 s HIS 117 Cb -0.12 -0.27 0.02 0.00 1.11 0.00 0.00 32.58 33.32 1s72 s HIS 117 CO 0.21 -0.08 1.08 0.21 -0.85 0.00 0.00 174.74 175.31 1s72 s LYS 118 N 0.69 3.94 0.00 1.40 2.20 -1.26 -1.25 119.74 125.46 1s72 s LYS 118 Ca -0.06 0.87 0.24 0.00 -0.36 0.00 0.00 55.97 56.65 1s72 s LYS 118 Cb -0.09 -3.79 0.21 0.00 -1.51 0.00 0.00 37.83 32.65 1s72 s LYS 118 CO -0.02 -1.04 1.23 0.28 -0.36 0.00 0.00 175.35 175.44 1s72 n VAL 119 N 6.16 0.00 -2.81 4.02 0.31 0.05 -4.97 118.33 121.09 1s72 n VAL 119 Ca 0.11 -0.27 0.00 0.00 -0.01 0.00 0.00 64.34 64.17 1s72 n VAL 119 Cb 0.48 1.11 0.00 0.00 -0.91 0.00 0.00 33.84 34.51 1s72 n VAL 119 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1s72 n GLY 120 N 1.38 -1.18 2.84 2.92 0.00 -1.21 -4.97 105.19 104.98 1s72 n GLY 120 Ca 0.11 -1.36 -0.15 0.00 0.00 0.00 0.00 46.02 44.61 1s72 n GLY 120 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1s72 s GLU 121 N -1.97 0.21 -0.43 1.61 2.02 -1.26 -0.05 118.70 118.82 1s72 s GLU 121 Ca 0.00 0.04 -0.28 0.00 0.02 0.00 0.00 54.97 54.75 1s72 s GLU 121 Cb 0.00 -0.34 0.03 0.00 0.10 0.00 0.00 34.13 33.92 1s72 s GLU 121 CO 0.00 -0.08 1.09 -1.14 0.02 0.00 0.00 175.26 175.15 1s72 s GLN 122 N 0.66 3.79 0.33 1.61 0.74 0.72 -4.86 119.66 122.64 1s72 s GLN 122 Ca -0.06 0.64 -0.28 0.00 0.05 0.00 0.00 55.36 55.71 1s72 s GLN 122 Cb -0.09 -3.87 -0.09 0.00 1.10 0.00 0.00 33.01 30.06 1s72 s GLN 122 CO -0.01 -1.23 1.13 -0.65 -0.55 0.00 0.00 175.29 173.98 1s72 s GLN 123 N 4.15 4.41 0.07 1.67 -0.21 -1.26 -1.49 119.66 127.00 1s72 s GLN 123 Ca 0.46 1.82 -0.02 0.00 0.02 0.00 0.00 55.36 57.64 1s72 s GLN 123 Cb -0.09 -2.97 -0.04 0.00 1.00 0.00 0.00 33.01 30.91 1s72 s GLN 123 CO 0.27 0.00 0.01 0.20 -2.12 0.00 0.00 175.29 173.65 1s72 s GLY 124 N -0.98 0.55 -0.04 3.09 0.00 -1.08 -4.93 107.32 103.92 1s72 s GLY 124 Ca 0.50 -1.21 0.03 0.00 0.00 0.00 0.00 44.72 44.04 1s72 s GLY 124 CO 0.40 -1.28 -0.13 -1.60 0.00 0.00 0.00 173.10 170.50 1s72 s ARG 125 N -3.94 1.47 -0.21 2.90 6.06 -1.26 -0.85 118.95 123.12 1s72 s ARG 125 Ca 0.11 -0.44 0.00 0.00 -2.50 0.00 0.00 55.73 52.90 1s72 s ARG 125 Cb 0.08 -1.28 0.03 0.00 0.06 0.00 0.00 34.95 33.83 1s72 s ARG 125 CO -0.07 0.13 -0.14 0.21 -2.50 0.00 0.00 175.30 172.93 1s72 s LYS 126 N 0.29 2.85 0.32 5.12 2.47 0.36 -4.84 119.74 126.31 1s72 s LYS 126 Ca -0.07 -0.94 -0.29 0.00 -1.56 0.00 0.00 55.97 53.10 1s72 s LYS 126 Cb -0.12 -2.77 -0.11 0.00 -1.46 0.00 0.00 37.83 33.37 1s72 s LYS 126 CO 0.02 -0.32 1.57 -2.30 0.16 0.00 0.00 175.35 174.47 1s72 n PRO 127 N 4.61 2.69 -4.67 4.03 -0.02 -1.26 -1.67 135.00 138.71 1s72 n PRO 127 Ca -0.18 0.95 -0.30 0.00 -2.02 0.00 0.00 63.50 61.95 1s72 n PRO 127 Cb 0.48 -2.72 -0.08 0.00 -0.02 0.00 0.00 33.50 31.15 1s72 n PRO 127 CO 0.00 0.00 0.00 1.03 1.98 0.00 0.00 175.50 178.51 1s72 s ARG 128 N -0.96 2.08 0.86 -0.52 1.81 0.41 -4.90 118.95 117.72 1s72 s ARG 128 Ca 0.61 -2.30 -0.11 0.00 -1.72 0.00 0.00 55.73 52.21 1s72 s ARG 128 Cb -0.49 -1.24 0.11 0.00 -0.45 0.00 0.00 34.95 32.88 1s72 s ARG 128 CO 0.53 -0.37 1.09 0.00 -0.68 0.00 0.00 175.30 175.87 1s72 s ALA 129 N -2.98 1.77 -1.10 2.13 0.00 -1.26 -3.71 121.76 116.61 1s72 s ALA 129 Ca 0.14 0.03 0.00 0.00 0.00 0.00 0.00 51.96 52.13 1s72 s ALA 129 Cb 0.03 -3.21 0.00 0.00 0.00 0.00 0.00 23.12 19.93 1s72 s ALA 129 CO 0.08 -2.17 0.00 -1.33 0.00 0.00 0.00 175.76 172.34 1s72 n MET 130 N -3.77 -0.77 -1.67 0.00 2.81 -1.26 -3.35 117.12 109.11 1s72 n MET 130 Ca 0.08 0.81 -0.07 0.00 -1.81 0.00 0.00 57.70 56.70 1s72 n MET 130 Cb 0.55 -4.79 -0.02 0.00 -0.71 0.00 0.00 33.22 28.24 1s72 n MET 130 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1s72 n GLY 131 N -1.53 0.51 3.33 3.03 0.00 -1.25 -5.03 105.19 104.24 1s72 n GLY 131 Ca -0.11 -0.66 -0.25 0.00 0.00 0.00 0.00 46.02 45.01 1s72 n GLY 131 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1s72 s ARG 132 N -3.47 1.24 0.20 1.61 3.52 -1.21 -5.01 118.95 115.83 1s72 s ARG 132 Ca 0.00 -1.29 0.11 0.00 -0.13 0.00 0.00 55.73 54.42 1s72 s ARG 132 Cb 0.00 -1.51 -0.04 0.00 -1.56 0.00 0.00 34.95 31.84 1s72 s ARG 132 CO 0.00 0.34 -0.22 0.00 -0.81 0.00 0.00 175.30 174.61 1s72 s ALA 133 N -1.39 2.43 0.16 6.12 0.00 -1.26 0.15 121.76 127.97 1s72 s ALA 133 Ca 0.11 -1.65 -0.00 0.00 0.00 0.00 0.00 51.96 50.42 1s72 s ALA 133 Cb -0.09 -0.27 -0.04 0.00 0.00 0.00 0.00 23.12 22.72 1s72 s ALA 133 CO 0.06 0.34 0.06 -1.54 0.00 0.00 0.00 175.76 174.68 1s72 s SER 134 N -2.85 0.54 0.62 0.00 1.04 -0.67 -4.90 113.70 107.48 1s72 s SER 134 Ca 0.21 -1.25 -0.19 0.00 0.48 0.00 0.00 55.95 55.21 1s72 s SER 134 Cb -0.07 0.26 -0.02 0.00 0.10 0.00 0.00 66.02 66.29 1s72 s SER 134 CO 0.10 -0.71 1.31 0.00 0.98 0.00 0.00 173.24 174.91 1s72 s ALA 135 N -3.96 2.51 -0.49 5.32 0.00 -1.26 -0.48 121.76 123.39 1s72 s ALA 135 Ca 0.28 1.24 0.06 0.00 0.00 0.00 0.00 51.96 53.54 1s72 s ALA 135 Cb 0.07 -3.55 0.19 0.00 0.00 0.00 0.00 23.12 19.83 1s72 s ALA 135 CO 0.05 -1.52 0.66 1.87 0.00 0.00 0.00 175.76 176.82 1s72 n TRP 136 N -1.64 -3.17 -3.38 0.00 -0.00 -0.03 -4.61 117.44 104.61 1s72 n TRP 136 Ca 0.14 -1.82 -0.20 0.00 -0.00 0.00 0.00 57.50 55.63 1s72 n TRP 136 Cb 0.47 1.22 -0.02 0.00 -0.00 0.00 0.00 31.31 32.98 1s72 n TRP 136 CO 0.00 0.00 0.00 -0.80 -0.00 0.00 0.00 177.69 176.89 1s72 s ASN 137 N 0.45 5.24 -0.12 5.87 0.01 -1.26 -2.62 114.94 122.50 1s72 s ASN 137 Ca 0.31 -0.65 0.01 0.00 -0.71 0.00 0.00 52.86 51.82 1s72 s ASN 137 Cb 0.03 -0.57 0.02 0.00 0.41 0.00 0.00 41.25 41.14 1s72 s ASN 137 CO -0.10 -0.71 -0.14 -0.44 -1.51 0.00 0.00 177.10 174.21 1s72 s SER 138 N -4.21 2.49 0.59 -1.22 0.01 -0.56 -4.95 113.70 105.85 1s72 s SER 138 Ca 0.50 -0.43 -0.19 0.00 1.31 0.00 0.00 55.95 57.14 1s72 s SER 138 Cb -0.05 -1.09 -0.04 0.00 0.21 0.00 0.00 66.02 65.05 1s72 s SER 138 CO 0.30 -0.02 1.21 -2.84 0.41 0.00 0.00 173.24 172.30 1s72 s PRO 139 N 1.23 2.98 -0.14 12.44 0.02 -1.26 -0.20 135.00 150.07 1s72 s PRO 139 Ca -0.01 1.84 0.02 0.00 0.02 0.00 0.00 61.00 62.87 1s72 s PRO 139 Cb -0.14 -1.94 0.01 0.00 0.02 0.00 0.00 34.50 32.45 1s72 s PRO 139 CO -0.05 -1.20 -0.21 -0.65 -0.33 0.00 0.00 177.00 174.55 1s72 s GLN 140 N -3.31 3.04 -0.07 5.54 -0.21 0.92 -3.53 119.66 122.05 1s72 s GLN 140 Ca 0.77 -0.85 0.05 0.00 0.02 0.00 0.00 55.36 55.36 1s72 s GLN 140 Cb -0.31 -2.45 -0.00 0.00 1.00 0.00 0.00 33.01 31.25 1s72 s GLN 140 CO 0.34 0.00 -0.22 0.08 -2.12 0.00 0.00 175.29 173.36 1s72 s VAL 141 N 0.78 1.87 0.15 1.09 1.01 0.15 -0.77 120.40 124.68 1s72 s VAL 141 Ca -0.08 -0.94 0.05 0.00 0.00 0.00 0.00 61.98 61.01 1s72 s VAL 141 Cb -0.16 -1.60 -0.04 0.00 0.00 0.00 0.00 36.38 34.58 1s72 s VAL 141 CO -0.01 0.52 0.14 -1.81 0.00 0.00 0.00 175.10 173.94 1s72 s ASP 142 N 0.09 5.58 -0.19 3.32 1.11 -0.38 -0.54 116.67 125.65 1s72 s ASP 142 Ca -0.09 -0.09 -0.14 0.00 0.18 0.00 0.00 52.55 52.41 1s72 s ASP 142 Cb -0.15 -1.48 0.06 0.00 1.07 0.00 0.00 42.92 42.42 1s72 s ASP 142 CO 0.05 0.08 0.48 0.54 1.18 0.00 0.00 175.17 177.51 1s72 s VAL 143 N -1.69 -0.01 0.07 -1.27 0.11 -0.99 -0.92 120.40 115.69 1s72 s VAL 143 Ca 0.31 0.04 0.04 0.00 -2.93 0.00 0.00 61.98 59.44 1s72 s VAL 143 Cb -0.10 -0.69 -0.04 0.00 -1.53 0.00 0.00 36.38 34.01 1s72 s VAL 143 CO 0.24 0.01 -0.02 -1.83 -3.33 0.00 0.00 175.10 170.17 1s72 s GLU 144 N 0.88 2.52 -0.08 1.54 -1.05 -0.65 -1.64 118.70 120.22 1s72 s GLU 144 Ca -0.05 -0.82 -0.04 0.00 -0.15 0.00 0.00 54.97 53.91 1s72 s GLU 144 Cb -0.06 -2.52 0.04 0.00 -0.44 0.00 0.00 34.13 31.15 1s72 s GLU 144 CO -0.07 0.56 0.18 -1.17 0.95 0.00 0.00 175.26 175.71 1s72 s LEU 145 N -2.07 0.71 -0.17 1.83 2.96 -0.53 -2.12 118.68 119.27 1s72 s LEU 145 Ca 0.23 0.38 0.00 0.00 -0.22 0.00 0.00 54.13 54.53 1s72 s LEU 145 Cb -0.11 0.52 0.03 0.00 0.50 0.00 0.00 46.19 47.12 1s72 s LEU 145 CO 0.15 -0.14 -0.11 -0.63 -1.32 0.00 0.00 176.35 174.30 1s72 s ILE 146 N 1.05 1.55 0.05 6.68 1.01 0.73 -1.66 121.20 130.61 1s72 s ILE 146 Ca -0.08 -0.80 -0.12 0.00 0.00 0.00 0.00 60.65 59.65 1s72 s ILE 146 Cb -0.10 -1.56 -0.06 0.00 0.01 0.00 0.00 42.46 40.75 1s72 s ILE 146 CO -0.06 0.29 0.40 -0.76 0.00 0.00 0.00 174.94 174.81 1s72 s LEU 147 N 1.46 4.39 0.00 2.97 1.43 0.13 -0.73 118.68 128.34 1s72 s LEU 147 Ca 0.02 0.86 0.01 0.00 -1.03 0.00 0.00 54.13 53.99 1s72 s LEU 147 Cb -0.15 -2.83 -0.01 0.00 0.03 0.00 0.00 46.19 43.24 1s72 s LEU 147 CO -0.09 0.23 -0.04 -0.70 0.23 0.00 0.00 176.35 175.98 1s72 s GLU 148 N -1.59 0.30 0.34 1.70 2.12 0.43 -1.14 118.70 120.86 1s72 s GLU 148 Ca 0.29 -0.20 -0.29 0.00 0.36 0.00 0.00 54.97 55.14 1s72 s GLU 148 Cb -0.15 -0.25 -0.11 0.00 0.26 0.00 0.00 34.13 33.88 1s72 s GLU 148 CO 0.16 0.07 1.55 0.39 -0.54 0.00 0.00 175.26 176.88 1s72 n GLU 149 N 2.80 2.70 0.00 4.30 1.02 -0.97 -1.04 120.64 129.46 1s72 n GLU 149 Ca -0.14 0.95 0.00 0.00 -0.02 0.00 0.00 57.16 57.95 1s72 n GLU 149 Cb 0.58 -2.71 0.00 0.00 -0.02 0.00 0.00 31.44 29.29 1s72 n GLU 149 CO 0.00 0.00 0.00 -2.30 1.18 0.00 0.00 177.13 176.01