#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s72 n LYS 2 N 0.00 0.22 -2.44 4.33 2.85 -1.26 -4.81 118.16 117.06 1s72 n LYS 2 Ca 0.00 0.04 -0.43 0.00 -1.05 0.00 0.00 58.31 56.88 1s72 n LYS 2 Cb 0.00 -1.62 -0.02 0.00 -0.65 0.00 0.00 35.03 32.74 1s72 n LYS 2 CO 0.00 0.00 0.00 -0.65 -0.05 0.00 0.00 177.40 176.70 1s72 s GLN 3 N -3.14 4.25 0.27 -1.58 -0.21 -1.26 -4.95 119.66 113.04 1s72 s GLN 3 Ca 0.07 1.65 0.00 0.00 0.02 0.00 0.00 55.36 57.10 1s72 s GLN 3 Cb 0.15 -3.74 0.63 0.00 1.00 0.00 0.00 33.01 31.04 1s72 s GLN 3 CO 0.74 -0.68 1.68 -1.35 -2.12 0.00 0.00 175.29 173.56 1s72 h PRO 4 N 8.10 0.31 -0.43 2.91 0.11 -2.00 -1.72 132.00 139.28 1s72 h PRO 4 Ca -0.27 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.82 1s72 h PRO 4 Cb 1.11 -0.07 -0.02 0.00 0.11 0.00 0.00 31.00 32.13 1s72 h PRO 4 CO 0.96 0.20 0.27 -0.44 -0.21 0.00 0.00 178.00 178.78 1s72 h ASP 5 N 0.32 0.50 -0.04 -2.05 5.19 -2.00 -1.83 116.42 116.50 1s72 h ASP 5 Ca 0.51 -0.04 -0.09 0.00 -0.62 0.00 0.00 57.03 56.79 1s72 h ASP 5 Cb 0.94 -0.13 -0.01 0.00 0.18 0.00 0.00 39.33 40.31 1s72 h ASP 5 CO -0.55 0.39 -0.23 0.11 -3.12 0.00 0.00 179.24 175.84 1s72 h LYS 6 N 0.57 0.45 0.11 3.56 1.57 -1.75 -1.94 116.57 119.14 1s72 h LYS 6 Ca 0.15 -0.16 -0.01 0.00 -1.87 0.00 0.00 60.65 58.77 1s72 h LYS 6 Cb -0.03 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 32.25 1s72 h LYS 6 CO -0.03 0.66 -0.05 1.96 -0.57 0.00 0.00 179.45 181.42 1s72 h GLN 7 N 0.40 -0.14 -0.75 3.15 1.08 -1.03 -1.64 115.11 116.19 1s72 h GLN 7 Ca 0.06 0.01 -0.03 0.00 -1.45 0.00 0.00 58.65 57.24 1s72 h GLN 7 Cb 0.63 0.03 -0.03 0.00 -0.05 0.00 0.00 27.48 28.06 1s72 h GLN 7 CO 0.05 0.10 0.34 0.00 -0.95 0.00 0.00 178.83 178.37 1s72 h ARG 8 N -0.37 1.09 0.07 1.46 3.08 -1.33 -2.54 114.38 115.84 1s72 h ARG 8 Ca -0.01 -0.17 -0.00 0.00 0.07 0.00 0.00 59.98 59.86 1s72 h ARG 8 Cb 0.31 -0.19 0.00 0.00 0.08 0.00 0.00 29.97 30.17 1s72 h ARG 8 CO 0.02 0.86 -0.03 -0.22 -1.07 0.00 0.00 179.97 179.53 1s72 h LYS 9 N 1.08 -0.09 0.00 0.04 3.64 -1.27 -0.47 116.57 119.49 1s72 h LYS 9 Ca 0.26 0.01 -0.00 0.00 -1.27 0.00 0.00 60.65 59.64 1s72 h LYS 9 Cb 0.15 0.02 -0.00 0.00 -0.41 0.00 0.00 32.23 31.98 1s72 h LYS 9 CO -0.03 0.06 -0.02 0.66 -2.27 0.00 0.00 179.45 177.85 1s72 h SER 10 N -0.22 0.00 0.31 4.20 4.64 -1.17 0.43 113.55 121.73 1s72 h SER 10 Ca -0.01 0.00 -0.33 0.00 -0.47 0.00 0.00 61.79 60.98 1s72 h SER 10 Cb 0.19 0.00 0.02 0.00 -0.31 0.00 0.00 62.40 62.30 1s72 h SER 10 CO 0.02 0.02 -1.53 1.56 -0.87 0.00 0.00 176.83 176.02 1s72 h GLN 11 N 0.00 0.44 0.00 4.77 4.20 -1.02 -2.99 115.11 120.51 1s72 h GLN 11 Ca -0.00 -0.76 -0.03 0.00 0.06 0.00 0.00 58.65 57.93 1s72 h GLN 11 Cb 0.21 0.28 -0.00 0.00 0.30 0.00 0.00 27.48 28.27 1s72 h GLN 11 CO 0.00 1.35 -0.13 0.00 -0.67 0.00 0.00 178.83 179.38 1s72 h ARG 12 N 0.12 0.00 -0.17 1.46 3.08 -0.22 -3.31 114.38 115.35 1s72 h ARG 12 Ca -0.26 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.79 1s72 h ARG 12 Cb 2.12 0.00 0.00 0.00 0.08 0.00 0.00 29.97 32.17 1s72 h ARG 12 CO 0.23 0.13 0.00 0.54 -1.07 0.00 0.00 179.97 179.80 1s72 n ARG 13 N -3.15 1.65 -1.70 0.04 1.74 0.06 -5.02 116.66 110.28 1s72 n ARG 13 Ca 0.03 -1.58 -0.43 0.00 -0.77 0.00 0.00 57.85 55.10 1s72 n ARG 13 Cb 0.55 -1.23 -0.02 0.00 -1.02 0.00 0.00 32.46 30.73 1s72 n ARG 13 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1s72 n ALA 14 N 0.55 1.52 -1.01 7.54 0.00 -1.13 -4.94 120.51 123.04 1s72 n ALA 14 Ca 0.09 0.39 -0.32 0.00 0.00 0.00 0.00 53.44 53.59 1s72 n ALA 14 Cb 0.34 -2.32 0.13 0.00 0.00 0.00 0.00 19.45 17.61 1s72 n ALA 14 CO 0.00 0.00 0.00 -2.14 0.00 0.00 0.00 177.50 175.36 1s72 s PRO 15 N -0.82 1.57 0.30 0.00 0.02 -1.26 -4.75 135.00 130.05 1s72 s PRO 15 Ca 0.64 1.60 0.02 0.00 0.02 0.00 0.00 61.00 63.27 1s72 s PRO 15 Cb -0.59 -1.78 0.73 0.00 0.02 0.00 0.00 34.50 32.88 1s72 s PRO 15 CO 0.53 -2.23 1.60 -0.07 -0.33 0.00 0.00 177.00 176.50 1s72 h LEU 16 N -1.19 -0.27 0.00 -5.54 3.38 -1.99 0.18 115.31 109.88 1s72 h LEU 16 Ca -0.45 0.24 0.00 0.00 0.09 0.00 0.00 57.88 57.76 1s72 h LEU 16 Cb 1.28 0.39 0.00 0.00 0.09 0.00 0.00 40.66 42.41 1s72 h LEU 16 CO 0.46 -0.27 0.00 0.00 0.09 0.00 0.00 178.44 178.71 1s72 n HIS 17 N -5.37 0.00 1.16 1.13 1.44 -1.26 -1.97 115.22 110.34 1s72 n HIS 17 Ca 0.22 0.00 0.12 0.00 -2.01 0.00 0.00 57.72 56.05 1s72 n HIS 17 Cb 0.73 -0.50 0.23 0.00 0.12 0.00 0.00 29.99 30.56 1s72 n HIS 17 CO 0.00 0.00 0.00 0.39 -2.81 0.00 0.00 176.34 173.92 1s72 n GLU 18 N -1.50 1.13 0.01 -1.40 1.02 0.60 -4.03 120.64 116.48 1s72 n GLU 18 Ca 0.05 -0.81 0.12 0.00 -0.02 0.00 0.00 57.16 56.50 1s72 n GLU 18 Cb 0.24 -1.48 0.23 0.00 -0.02 0.00 0.00 31.44 30.41 1s72 n GLU 18 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 1s72 n ARG 19 N -0.23 0.07 -0.30 3.49 1.74 -0.83 -3.81 116.66 116.78 1s72 n ARG 19 Ca 0.12 0.02 0.02 0.00 -0.77 0.00 0.00 57.85 57.23 1s72 n ARG 19 Cb 0.41 -1.54 0.21 0.00 -1.02 0.00 0.00 32.46 30.52 1s72 n ARG 19 CO 0.00 0.00 0.00 0.45 -1.52 0.00 0.00 177.63 176.56 1s72 h HIS 20 N 0.00 1.08 0.00 -1.55 3.86 -1.70 0.98 115.15 117.82 1s72 h HIS 20 Ca 0.00 0.03 0.00 0.00 -1.16 0.00 0.00 60.37 59.24 1s72 h HIS 20 Cb 0.56 -0.36 0.00 0.00 1.06 0.00 0.00 27.41 28.67 1s72 h HIS 20 CO 0.00 0.62 0.00 0.36 0.86 0.00 0.00 177.93 179.77 1s72 n LYS 21 N -4.45 0.07 0.00 2.45 2.85 -1.25 -1.34 118.16 116.50 1s72 n LYS 21 Ca 0.12 0.41 0.13 0.00 -1.05 0.00 0.00 58.31 57.92 1s72 n LYS 21 Cb 0.11 -1.67 0.34 0.00 -0.65 0.00 0.00 35.03 33.16 1s72 n LYS 21 CO 0.00 0.00 0.00 1.04 -0.05 0.00 0.00 177.40 178.39 1s72 n GLN 22 N -1.82 0.58 -2.06 -1.58 6.02 0.34 -3.97 117.38 114.88 1s72 n GLN 22 Ca 0.02 -0.34 -0.25 0.00 -0.01 0.00 0.00 57.00 56.42 1s72 n GLN 22 Cb 0.13 -1.49 0.02 0.00 1.02 0.00 0.00 30.24 29.91 1s72 n GLN 22 CO 0.00 0.00 0.00 1.33 -1.01 0.00 0.00 177.06 177.38 1s72 n VAL 23 N -0.91 2.53 -3.85 5.09 0.24 -0.45 -4.74 118.33 116.24 1s72 n VAL 23 Ca 0.10 -4.28 -0.30 0.00 -2.04 0.00 0.00 64.34 57.82 1s72 n VAL 23 Cb 0.34 -1.16 -0.04 0.00 -1.47 0.00 0.00 33.84 31.52 1s72 n VAL 23 CO 0.00 0.00 0.00 -0.13 -2.14 0.00 0.00 176.83 174.56 1s72 s ARG 24 N -3.60 3.48 0.04 7.34 0.52 -1.25 -1.59 118.95 123.90 1s72 s ARG 24 Ca 0.51 -0.38 0.01 0.00 -0.52 0.00 0.00 55.73 55.35 1s72 s ARG 24 Cb 0.41 -2.97 -0.03 0.00 0.52 0.00 0.00 34.95 32.88 1s72 s ARG 24 CO 0.01 0.55 -0.05 0.00 0.02 0.00 0.00 175.30 175.83 1s72 s ALA 25 N -1.60 0.43 0.64 2.13 0.00 0.25 -4.19 121.76 119.42 1s72 s ALA 25 Ca 0.36 -0.79 -0.17 0.00 0.00 0.00 0.00 51.96 51.36 1s72 s ALA 25 Cb -0.12 0.11 -0.01 0.00 0.00 0.00 0.00 23.12 23.10 1s72 s ALA 25 CO 0.27 -0.12 1.20 -0.08 0.00 0.00 0.00 175.76 177.04 1s72 s THR 26 N -1.82 2.57 0.20 0.00 -1.32 -1.25 -0.86 115.64 113.17 1s72 s THR 26 Ca -0.09 0.32 0.01 0.00 -1.21 0.00 0.00 61.69 60.72 1s72 s THR 26 Cb -0.07 -3.02 -0.04 0.00 -1.51 0.00 0.00 72.50 67.86 1s72 s THR 26 CO -0.01 -0.11 0.37 -0.76 -2.21 0.00 0.00 174.62 171.90 1s72 s LEU 27 N -4.47 4.25 0.78 9.08 1.43 0.05 -1.54 118.68 128.27 1s72 s LEU 27 Ca 0.76 0.29 -0.12 0.00 -1.03 0.00 0.00 54.13 54.03 1s72 s LEU 27 Cb -0.29 -3.06 0.07 0.00 0.03 0.00 0.00 46.19 42.93 1s72 s LEU 27 CO 0.38 -0.04 1.13 -0.94 0.23 0.00 0.00 176.35 177.11 1s72 s SER 28 N -3.38 4.09 0.27 2.29 1.04 -0.84 -4.69 113.70 112.48 1s72 s SER 28 Ca 0.37 2.07 0.01 0.00 0.48 0.00 0.00 55.95 58.87 1s72 s SER 28 Cb -0.11 -2.55 0.62 0.00 0.10 0.00 0.00 66.02 64.08 1s72 s SER 28 CO 0.29 -2.32 1.72 0.00 0.98 0.00 0.00 173.24 173.91 1s72 h ALA 29 N -0.97 1.31 0.10 5.32 0.00 -1.98 -0.87 119.26 122.17 1s72 h ALA 29 Ca -0.45 0.13 -0.00 0.00 0.00 0.00 0.00 54.91 54.59 1s72 h ALA 29 Cb 1.26 0.10 0.00 0.00 0.00 0.00 0.00 17.79 19.15 1s72 h ALA 29 CO 0.49 -0.25 -0.05 -0.44 0.00 0.00 0.00 179.25 179.00 1s72 h ASP 30 N 0.46 -0.12 -0.44 0.00 3.32 -1.98 -2.52 116.42 115.15 1s72 h ASP 30 Ca 0.50 -0.03 -0.05 0.00 0.02 0.00 0.00 57.03 57.47 1s72 h ASP 30 Cb 0.86 0.03 -0.02 0.00 0.22 0.00 0.00 39.33 40.42 1s72 h ASP 30 CO -0.46 -0.05 0.11 -0.07 -1.72 0.00 0.00 179.24 177.05 1s72 h LEU 31 N -0.17 0.71 -0.12 1.55 3.38 -1.71 0.49 115.31 119.44 1s72 h LEU 31 Ca -0.01 -0.12 0.00 0.00 0.09 0.00 0.00 57.88 57.83 1s72 h LEU 31 Cb 0.14 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 40.70 1s72 h LEU 31 CO 0.02 0.71 0.08 0.03 0.09 0.00 0.00 178.44 179.36 1s72 h ARG 32 N 0.74 0.16 -0.32 1.13 3.08 -1.08 -1.30 114.38 116.79 1s72 h ARG 32 Ca 0.16 -0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.20 1s72 h ARG 32 Cb 0.28 -0.03 -0.02 0.00 0.08 0.00 0.00 29.97 30.28 1s72 h ARG 32 CO -0.00 0.13 0.21 1.49 -1.07 0.00 0.00 179.97 180.73 1s72 h GLU 33 N 0.14 0.43 -0.74 0.04 4.57 -1.13 0.26 114.58 118.14 1s72 h GLU 33 Ca 0.04 -0.03 -0.00 0.00 -1.18 0.00 0.00 59.36 58.20 1s72 h GLU 33 Cb 0.01 -0.10 -0.04 0.00 -0.16 0.00 0.00 28.75 28.47 1s72 h GLU 33 CO -0.01 0.29 0.46 1.49 -1.18 0.00 0.00 179.01 180.06 1s72 h GLU 34 N 0.43 1.00 -0.01 1.92 4.81 -0.56 -3.32 114.58 118.86 1s72 h GLU 34 Ca 0.12 -0.08 0.00 0.00 -0.13 0.00 0.00 59.36 59.27 1s72 h GLU 34 Cb -0.04 -0.21 0.00 0.00 0.63 0.00 0.00 28.75 29.12 1s72 h GLU 34 CO -0.03 0.69 -0.11 0.66 -0.73 0.00 0.00 179.01 179.50 1s72 n TYR 35 N -4.53 0.00 -3.10 0.92 4.02 -0.52 -5.02 117.16 108.93 1s72 n TYR 35 Ca 0.07 0.00 -0.13 0.00 -0.01 0.00 0.00 57.90 57.83 1s72 n TYR 35 Cb 0.04 0.00 0.05 0.00 -0.02 0.00 0.00 39.34 39.41 1s72 n TYR 35 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 1s72 n GLY 36 N 0.72 0.11 2.94 2.72 0.00 0.91 -4.78 105.19 107.81 1s72 n GLY 36 Ca 0.05 -0.15 -0.11 0.00 0.00 0.00 0.00 46.02 45.81 1s72 n GLY 36 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1s72 s GLN 37 N -5.69 0.17 0.15 1.61 -0.21 -1.20 -5.05 119.66 109.43 1s72 s GLN 37 Ca 0.31 -0.27 0.14 0.00 0.02 0.00 0.00 55.36 55.57 1s72 s GLN 37 Cb -0.14 0.06 -0.08 0.00 1.00 0.00 0.00 33.01 33.86 1s72 s GLN 37 CO 0.41 -0.03 1.11 -0.09 -2.12 0.00 0.00 175.29 174.58 1s72 h ARG 38 N 5.40 0.00 -3.95 2.91 2.43 -1.96 -3.38 114.38 115.84 1s72 h ARG 38 Ca -0.28 0.00 -0.18 0.00 -0.81 0.00 0.00 59.98 58.71 1s72 h ARG 38 Cb 1.21 0.00 -0.09 0.00 -0.42 0.00 0.00 29.97 30.67 1s72 h ARG 38 CO 0.46 0.48 -0.18 0.54 -1.51 0.00 0.00 179.97 179.75 1s72 s ASN 39 N -6.19 0.46 0.14 -3.80 4.22 -1.26 -0.77 114.94 107.74 1s72 s ASN 39 Ca 0.00 -1.27 -0.11 0.00 -2.14 0.00 0.00 52.86 49.34 1s72 s ASN 39 Cb 0.08 0.62 0.00 0.00 1.28 0.00 0.00 41.25 43.24 1s72 s ASN 39 CO 0.79 -1.22 0.30 0.54 -2.04 0.00 0.00 177.10 175.47 1s72 s VAL 40 N -3.45 0.09 -0.48 3.54 0.11 -0.04 -4.81 120.40 115.36 1s72 s VAL 40 Ca 0.28 -1.13 -0.29 0.00 -2.93 0.00 0.00 61.98 57.91 1s72 s VAL 40 Cb -0.00 -1.55 0.03 0.00 -1.53 0.00 0.00 36.38 33.33 1s72 s VAL 40 CO 0.15 -0.39 1.12 -0.60 -3.33 0.00 0.00 175.10 172.05 1s72 s ARG 41 N -3.90 3.71 0.10 1.54 3.52 -1.20 -0.58 118.95 122.14 1s72 s ARG 41 Ca 0.10 0.53 -0.34 0.00 -0.13 0.00 0.00 55.73 55.89 1s72 s ARG 41 Cb 0.03 -3.91 -0.14 0.00 -1.56 0.00 0.00 34.95 29.37 1s72 s ARG 41 CO -0.06 -1.37 1.61 0.28 -0.81 0.00 0.00 175.30 174.95 1s72 n VAL 42 N 6.82 0.10 -4.16 7.11 0.31 -0.62 -4.96 118.33 122.93 1s72 n VAL 42 Ca 0.12 -0.02 -0.22 0.00 -0.01 0.00 0.00 64.34 64.20 1s72 n VAL 42 Cb 0.49 -1.52 -0.06 0.00 -0.91 0.00 0.00 33.84 31.84 1s72 n VAL 42 CO 0.00 0.00 0.00 0.20 -1.32 0.00 0.00 176.83 175.71 1s72 s ASN 43 N 1.45 4.97 0.00 4.52 0.01 -1.26 -4.97 114.94 119.65 1s72 s ASN 43 Ca 0.82 -0.52 0.05 0.00 -0.71 0.00 0.00 52.86 52.51 1s72 s ASN 43 Cb -0.71 -1.03 0.31 0.00 0.41 0.00 0.00 41.25 40.22 1s72 s ASN 43 CO 0.41 -0.09 0.73 0.00 -1.51 0.00 0.00 177.10 176.65 1s72 n ALA 44 N -1.07 1.95 -0.04 0.60 0.00 -1.26 -2.35 120.51 118.34 1s72 n ALA 44 Ca -0.06 -0.03 -0.02 0.00 0.00 0.00 0.00 53.44 53.33 1s72 n ALA 44 Cb 0.59 -1.08 -0.08 0.00 0.00 0.00 0.00 19.45 18.87 1s72 n ALA 44 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1s72 n GLY 45 N -0.11 -0.50 3.67 0.00 0.00 -1.26 -4.48 105.19 102.51 1s72 n GLY 45 Ca 0.04 -0.20 -0.32 0.00 0.00 0.00 0.00 46.02 45.54 1s72 n GLY 45 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1s72 n ASP 46 N -2.21 0.40 -4.66 1.61 8.00 -0.99 -4.51 116.55 114.19 1s72 n ASP 46 Ca -0.12 0.45 -0.34 0.00 0.71 0.00 0.00 54.79 55.49 1s72 n ASP 46 Cb 0.65 -1.48 -0.10 0.00 -0.02 0.00 0.00 41.12 40.18 1s72 n ASP 46 CO 0.00 0.00 0.00 -0.89 -0.39 0.00 0.00 177.20 175.92 1s72 s THR 47 N -2.53 4.11 0.10 -3.53 2.01 -0.70 -0.77 115.64 114.34 1s72 s THR 47 Ca 0.68 -0.41 -0.00 0.00 0.31 0.00 0.00 61.69 62.27 1s72 s THR 47 Cb -0.24 -2.75 -0.04 0.00 0.01 0.00 0.00 72.50 69.48 1s72 s THR 47 CO 0.57 0.54 0.01 -0.69 -0.69 0.00 0.00 174.62 174.36 1s72 s VAL 48 N -0.92 0.26 -0.08 3.82 1.01 0.61 -1.85 120.40 123.25 1s72 s VAL 48 Ca 0.15 -1.88 0.02 0.00 0.00 0.00 0.00 61.98 60.27 1s72 s VAL 48 Cb -0.11 -1.82 0.01 0.00 0.00 0.00 0.00 36.38 34.46 1s72 s VAL 48 CO 0.04 -0.70 -0.14 -1.83 0.00 0.00 0.00 175.10 172.46 1s72 s GLU 49 N -3.97 2.01 -0.08 2.72 -1.05 0.11 -1.46 118.70 116.99 1s72 s GLU 49 Ca 0.17 -0.51 -0.30 0.00 -0.15 0.00 0.00 54.97 54.18 1s72 s GLU 49 Cb 0.07 -1.66 -0.03 0.00 -0.44 0.00 0.00 34.13 32.07 1s72 s GLU 49 CO -0.03 0.01 1.29 0.08 0.95 0.00 0.00 175.26 177.56 1s72 s VAL 50 N 0.76 4.11 -1.11 1.83 1.01 -0.48 -1.16 120.40 125.37 1s72 s VAL 50 Ca -0.12 1.42 0.14 0.00 0.00 0.00 0.00 61.98 63.42 1s72 s VAL 50 Cb -0.16 -3.91 -0.06 0.00 0.00 0.00 0.00 36.38 32.25 1s72 s VAL 50 CO 0.02 -0.05 0.73 0.18 0.00 0.00 0.00 175.10 175.99 1s72 n LEU 51 N 5.82 1.22 0.00 3.92 4.77 0.10 -0.01 117.00 132.83 1s72 n LEU 51 Ca 0.13 -0.67 0.00 0.00 -0.03 0.00 0.00 56.01 55.44 1s72 n LEU 51 Cb 0.45 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.54 1s72 n LEU 51 CO 0.57 0.25 -0.12 0.54 -1.33 0.00 0.00 177.39 177.30 1s72 n ARG 52 N -0.57 0.26 0.00 3.23 5.12 -1.20 -4.83 116.66 118.66 1s72 n ARG 52 Ca 0.05 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.97 1s72 n ARG 52 Cb 0.28 -0.62 0.00 0.00 -1.16 0.00 0.00 32.46 30.96 1s72 n ARG 52 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1s72 n GLY 53 N 1.73 -2.81 0.23 -0.13 0.00 -1.26 -4.62 105.19 98.33 1s72 n GLY 53 Ca 0.00 -1.20 0.14 0.00 0.00 0.00 0.00 46.02 44.96 1s72 n GLY 53 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1s72 h ASP 54 N 0.00 0.00 -0.43 1.61 3.45 -2.00 -2.59 116.42 116.45 1s72 h ASP 54 Ca 0.00 0.00 0.00 0.00 0.43 0.00 0.00 57.03 57.46 1s72 h ASP 54 Cb 0.00 0.00 0.00 0.00 -0.56 0.00 0.00 39.33 38.77 1s72 h ASP 54 CO 0.00 0.00 0.00 0.49 -1.57 0.00 0.00 179.24 178.16 1s72 n PHE 55 N -2.95 0.58 -1.61 4.55 3.01 -1.26 -4.96 117.46 114.81 1s72 n PHE 55 Ca 0.03 -0.29 -0.47 0.00 1.01 0.00 0.00 57.45 57.73 1s72 n PHE 55 Cb 0.40 0.00 -0.03 0.00 -0.01 0.00 0.00 39.48 39.84 1s72 n PHE 55 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 1s72 n ALA 56 N 0.87 -0.04 0.00 4.37 0.00 -0.98 -1.76 120.51 122.96 1s72 n ALA 56 Ca 0.16 0.43 0.00 0.00 0.00 0.00 0.00 53.44 54.04 1s72 n ALA 56 Cb 0.41 -2.11 0.00 0.00 0.00 0.00 0.00 19.45 17.75 1s72 n ALA 56 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1s72 n GLY 57 N 1.91 2.77 3.80 0.00 0.00 0.98 -4.98 105.19 109.68 1s72 n GLY 57 Ca 0.13 -0.60 -0.32 0.00 0.00 0.00 0.00 46.02 45.23 1s72 n GLY 57 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1s72 s GLU 58 N 0.00 2.90 0.11 1.61 2.02 -0.72 -4.80 118.70 119.82 1s72 s GLU 58 Ca 0.00 1.11 0.05 0.00 0.02 0.00 0.00 54.97 56.14 1s72 s GLU 58 Cb 0.00 -1.98 -0.04 0.00 0.10 0.00 0.00 34.13 32.21 1s72 s GLU 58 CO 0.00 -1.14 -0.12 -1.21 0.02 0.00 0.00 175.26 172.81 1s72 s GLU 59 N -4.66 0.95 -0.08 1.61 2.02 -1.26 -1.38 118.70 115.90 1s72 s GLU 59 Ca 0.61 -1.20 -0.32 0.00 0.02 0.00 0.00 54.97 54.07 1s72 s GLU 59 Cb -0.16 -0.74 0.14 0.00 0.10 0.00 0.00 34.13 33.47 1s72 s GLU 59 CO 0.49 0.13 1.40 0.20 0.02 0.00 0.00 175.26 177.50 1s72 s GLY 60 N -2.46 -0.45 0.13 -1.39 0.00 -0.53 -5.00 107.32 97.62 1s72 s GLY 60 Ca 0.07 0.82 -0.20 0.00 0.00 0.00 0.00 44.72 45.41 1s72 s GLY 60 CO 0.02 0.92 0.65 1.85 0.00 0.00 0.00 173.10 176.54 1s72 s GLU 61 N -2.09 4.29 -0.16 2.90 2.12 -1.26 -0.28 118.70 124.21 1s72 s GLU 61 Ca 0.17 0.85 -0.29 0.00 0.36 0.00 0.00 54.97 56.06 1s72 s GLU 61 Cb 0.06 -3.14 -0.03 0.00 0.26 0.00 0.00 34.13 31.28 1s72 s GLU 61 CO -0.06 0.56 1.46 0.08 -0.54 0.00 0.00 175.26 176.76 1s72 s VAL 62 N -1.24 3.92 -0.12 3.70 1.01 0.05 -0.29 120.40 127.43 1s72 s VAL 62 Ca 0.34 1.09 0.17 0.00 0.00 0.00 0.00 61.98 63.59 1s72 s VAL 62 Cb -0.19 -3.79 -0.15 0.00 0.00 0.00 0.00 36.38 32.24 1s72 s VAL 62 CO 0.21 -0.19 0.76 -0.38 0.00 0.00 0.00 175.10 175.51 1s72 n ILE 63 N 5.75 1.16 -3.52 2.22 2.08 0.31 -4.11 119.36 123.25 1s72 n ILE 63 Ca 0.16 -0.69 -0.17 0.00 0.56 0.00 0.00 62.75 62.61 1s72 n ILE 63 Cb 0.45 -0.70 -0.06 0.00 -0.75 0.00 0.00 39.64 38.58 1s72 n ILE 63 CO 0.00 0.00 0.00 0.21 0.56 0.00 0.00 176.55 177.32 1s72 s ASN 64 N -5.72 -0.61 -0.14 4.38 2.47 -1.08 -4.95 114.94 109.29 1s72 s ASN 64 Ca -0.04 0.64 -0.02 0.00 0.42 0.00 0.00 52.86 53.86 1s72 s ASN 64 Cb 0.09 0.51 0.04 0.00 -1.45 0.00 0.00 41.25 40.44 1s72 s ASN 64 CO 0.82 -0.59 -0.00 -0.69 -3.72 0.00 0.00 177.10 172.92 1s72 s VAL 65 N -1.31 0.65 -0.35 -5.21 1.01 -1.26 -0.60 120.40 113.32 1s72 s VAL 65 Ca -0.09 -0.34 -0.13 0.00 0.00 0.00 0.00 61.98 61.42 1s72 s VAL 65 Cb -0.00 -0.93 -0.01 0.00 0.00 0.00 0.00 36.38 35.44 1s72 s VAL 65 CO 0.08 0.06 0.24 -0.62 0.00 0.00 0.00 175.10 174.85 1s72 s ASP 66 N 1.83 5.99 0.11 3.32 -1.08 0.88 -4.97 116.67 122.75 1s72 s ASP 66 Ca 0.02 -0.58 -0.15 0.00 -0.52 0.00 0.00 52.55 51.32 1s72 s ASP 66 Cb -0.15 -2.12 -0.06 0.00 -1.46 0.00 0.00 42.92 39.13 1s72 s ASP 66 CO -0.07 -0.29 1.48 -0.07 0.52 0.00 0.00 175.17 176.74 1s72 h LEU 67 N 8.50 0.72 -0.15 -1.34 3.38 -1.94 0.70 115.31 125.18 1s72 h LEU 67 Ca -0.30 -0.41 0.02 0.00 0.09 0.00 0.00 57.88 57.28 1s72 h LEU 67 Cb 1.14 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 41.67 1s72 h LEU 67 CO 0.65 0.97 0.02 -0.78 0.09 0.00 0.00 178.44 179.40 1s72 h ASP 68 N 0.47 -0.01 -0.02 -0.43 1.82 -1.95 -1.99 116.42 114.30 1s72 h ASP 68 Ca 0.07 0.03 0.00 0.00 -0.39 0.00 0.00 57.03 56.74 1s72 h ASP 68 Cb 0.70 0.04 0.00 0.00 0.68 0.00 0.00 39.33 40.75 1s72 h ASP 68 CO 0.05 0.02 0.00 0.29 -1.61 0.00 0.00 179.24 177.99 1s72 n LYS 69 N -5.09 1.64 -3.87 0.28 5.02 -1.24 -4.95 118.16 109.94 1s72 n LYS 69 Ca -0.04 -0.92 -0.33 0.00 -2.02 0.00 0.00 58.31 55.00 1s72 n LYS 69 Cb 0.08 -1.48 0.01 0.00 -0.02 0.00 0.00 35.03 33.62 1s72 n LYS 69 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1s72 n ALA 70 N 0.13 -2.37 -2.50 7.82 0.00 0.13 -4.97 120.51 118.75 1s72 n ALA 70 Ca 0.19 -0.32 -0.09 0.00 0.00 0.00 0.00 53.44 53.22 1s72 n ALA 70 Cb 0.34 -2.88 -0.09 0.00 0.00 0.00 0.00 19.45 16.82 1s72 n ALA 70 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 1s72 s VAL 71 N -3.67 0.16 0.11 0.00 1.01 -0.56 -4.64 120.40 112.80 1s72 s VAL 71 Ca 0.31 -1.32 0.06 0.00 0.00 0.00 0.00 61.98 61.03 1s72 s VAL 71 Cb -0.13 -1.17 -0.04 0.00 0.00 0.00 0.00 36.38 35.04 1s72 s VAL 71 CO 0.90 -0.73 -0.15 0.27 0.00 0.00 0.00 175.10 175.38 1s72 s ILE 72 N -3.27 1.37 -0.21 2.22 -4.36 -0.72 -0.08 121.20 116.14 1s72 s ILE 72 Ca 0.01 -1.60 -0.06 0.00 -0.26 0.00 0.00 60.65 58.73 1s72 s ILE 72 Cb 0.03 -1.44 -0.03 0.00 1.25 0.00 0.00 42.46 42.27 1s72 s ILE 72 CO -0.08 -0.31 0.04 -1.00 0.24 0.00 0.00 174.94 173.84 1s72 s HIS 73 N -1.77 3.10 -0.13 1.37 3.76 0.23 -1.94 115.29 119.92 1s72 s HIS 73 Ca 0.06 -0.33 -0.02 0.00 -0.15 0.00 0.00 55.06 54.63 1s72 s HIS 73 Cb -0.07 -2.14 -0.03 0.00 1.11 0.00 0.00 32.58 31.45 1s72 s HIS 73 CO 0.03 -0.20 -0.05 0.08 -0.85 0.00 0.00 174.74 173.75 1s72 s VAL 74 N 1.10 3.81 0.23 -0.90 1.01 -1.26 0.11 120.40 124.49 1s72 s VAL 74 Ca 0.03 -0.41 -0.31 0.00 0.00 0.00 0.00 61.98 61.30 1s72 s VAL 74 Cb -0.14 -2.63 -0.14 0.00 0.00 0.00 0.00 36.38 33.47 1s72 s VAL 74 CO 0.02 0.53 1.30 1.21 0.00 0.00 0.00 175.10 178.17 1s72 n GLU 75 N 3.09 1.74 -0.55 2.72 2.13 0.60 -1.78 120.64 128.59 1s72 n GLU 75 Ca -0.18 0.62 0.00 0.00 0.66 0.00 0.00 57.16 58.26 1s72 n GLU 75 Cb 0.53 -2.20 0.00 0.00 0.27 0.00 0.00 31.44 30.03 1s72 n GLU 75 CO 0.00 0.00 0.00 -0.25 -0.41 0.00 0.00 177.13 176.47 1s72 n ASP 76 N 1.99 0.00 -4.43 4.31 8.00 -1.26 -4.63 116.55 120.53 1s72 n ASP 76 Ca 0.12 0.00 -0.44 0.00 0.71 0.00 0.00 54.79 55.18 1s72 n ASP 76 Cb 0.30 -0.60 -0.01 0.00 -0.02 0.00 0.00 41.12 40.79 1s72 n ASP 76 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 1s72 s VAL 77 N -2.90 5.17 0.39 2.53 1.01 -0.74 -4.97 120.40 120.89 1s72 s VAL 77 Ca 0.00 -2.51 0.04 0.00 0.00 0.00 0.00 61.98 59.50 1s72 s VAL 77 Cb 0.00 -4.80 -0.03 0.00 0.00 0.00 0.00 36.38 31.55 1s72 s VAL 77 CO 0.00 -1.48 0.12 0.42 0.00 0.00 0.00 175.10 174.16 1s72 s THR 78 N 1.26 0.69 0.08 3.92 -4.23 -1.26 -1.14 115.64 114.96 1s72 s THR 78 Ca 0.37 -2.00 0.08 0.00 -1.18 0.00 0.00 61.69 58.96 1s72 s THR 78 Cb -0.05 -2.43 -0.03 0.00 1.34 0.00 0.00 72.50 71.33 1s72 s THR 78 CO -0.04 0.00 -0.22 -0.76 -0.54 0.00 0.00 174.62 173.06 1s72 s LEU 79 N -3.57 2.25 -0.46 4.79 1.43 0.42 -4.74 118.68 118.80 1s72 s LEU 79 Ca 0.26 -0.63 -0.21 0.00 -1.03 0.00 0.00 54.13 52.53 1s72 s LEU 79 Cb 0.04 -0.96 0.03 0.00 0.03 0.00 0.00 46.19 45.33 1s72 s LEU 79 CO 0.15 0.11 0.66 -0.70 0.23 0.00 0.00 176.35 176.80 1s72 s GLU 80 N -1.63 3.25 1.01 1.70 2.56 -1.26 -1.03 118.70 123.31 1s72 s GLU 80 Ca 0.08 -0.47 -0.14 0.00 0.00 0.00 0.00 54.97 54.44 1s72 s GLU 80 Cb -0.10 -3.99 0.20 0.00 2.00 0.00 0.00 34.13 32.24 1s72 s GLU 80 CO 0.03 -1.09 1.12 0.15 -0.56 0.00 0.00 175.26 174.91 1s72 s LYS 81 N 2.86 0.30 0.09 4.30 1.02 0.07 -4.91 119.74 123.47 1s72 s LYS 81 Ca 0.22 0.30 -0.19 0.00 0.02 0.00 0.00 55.97 56.32 1s72 s LYS 81 Cb -0.15 -1.74 -0.08 0.00 -0.52 0.00 0.00 37.83 35.34 1s72 s LYS 81 CO 0.18 -2.77 1.60 1.15 -0.92 0.00 0.00 175.35 174.59 1s72 h THR 82 N -1.91 1.19 0.00 2.17 2.02 -1.97 -2.11 112.91 112.30 1s72 h THR 82 Ca -0.52 -0.61 0.00 0.00 0.77 0.00 0.00 66.41 66.05 1s72 h THR 82 Cb 1.32 1.17 0.00 0.00 -1.74 0.00 0.00 68.15 68.91 1s72 h THR 82 CO 0.54 0.20 0.00 -0.90 0.37 0.00 0.00 175.52 175.73 1s72 n ASP 83 N -4.77 0.00 0.00 4.18 5.68 -1.26 -4.81 116.55 115.57 1s72 n ASP 83 Ca -0.04 -0.37 0.00 0.00 -0.50 0.00 0.00 54.79 53.89 1s72 n ASP 83 Cb 0.15 -0.01 0.00 0.00 -1.14 0.00 0.00 41.12 40.12 1s72 n ASP 83 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1s72 n GLY 84 N -0.22 0.71 3.72 6.12 0.00 -0.79 -5.06 105.19 109.67 1s72 n GLY 84 Ca 0.09 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.79 1s72 n GLY 84 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1s72 s GLU 85 N -0.79 1.74 -0.26 1.61 2.12 -1.26 -4.65 118.70 117.20 1s72 s GLU 85 Ca 0.00 1.49 -0.01 0.00 0.36 0.00 0.00 54.97 56.81 1s72 s GLU 85 Cb 0.00 -1.81 0.04 0.00 0.26 0.00 0.00 34.13 32.62 1s72 s GLU 85 CO 0.00 -2.09 -0.05 -2.00 -0.54 0.00 0.00 175.26 170.58 1s72 s GLU 86 N -4.50 2.62 0.17 4.30 2.12 -1.26 -0.75 118.70 121.39 1s72 s GLU 86 Ca 0.67 -1.12 0.08 0.00 0.36 0.00 0.00 54.97 54.96 1s72 s GLU 86 Cb -0.23 -3.02 -0.04 0.00 0.26 0.00 0.00 34.13 31.10 1s72 s GLU 86 CO 0.53 -0.49 -0.07 0.14 -0.54 0.00 0.00 175.26 174.83 1s72 s VAL 87 N 1.27 3.35 0.52 3.70 -7.23 -0.19 -4.89 120.40 116.93 1s72 s VAL 87 Ca -0.03 -1.53 -0.21 0.00 -1.81 0.00 0.00 61.98 58.40 1s72 s VAL 87 Cb -0.18 -2.65 -0.06 0.00 0.56 0.00 0.00 36.38 34.05 1s72 s VAL 87 CO -0.04 -0.07 1.22 -2.16 -0.31 0.00 0.00 175.10 173.74 1s72 s PRO 88 N -2.75 3.38 -0.43 4.82 0.04 -1.26 0.16 135.00 138.95 1s72 s PRO 88 Ca 0.25 1.89 -0.10 0.00 0.04 0.00 0.00 61.00 63.08 1s72 s PRO 88 Cb -0.09 -2.22 0.08 0.00 0.04 0.00 0.00 34.50 32.31 1s72 s PRO 88 CO 0.16 -0.90 0.29 0.50 0.04 0.00 0.00 177.00 177.09 1s72 s ARG 89 N -2.95 2.66 0.21 4.56 6.06 -0.30 -4.64 118.95 124.54 1s72 s ARG 89 Ca 0.70 -1.47 -0.31 0.00 -2.50 0.00 0.00 55.73 52.14 1s72 s ARG 89 Cb -0.32 -3.85 -0.15 0.00 0.06 0.00 0.00 34.95 30.69 1s72 s ARG 89 CO 0.37 -0.99 1.16 -2.30 -2.50 0.00 0.00 175.30 171.04 1s72 n PRO 90 N 4.96 1.33 -4.58 5.12 -0.02 -1.26 -4.76 135.00 135.79 1s72 n PRO 90 Ca -0.10 0.47 -0.26 0.00 -2.02 0.00 0.00 63.50 61.59 1s72 n PRO 90 Cb 0.43 -1.96 -0.14 0.00 -0.02 0.00 0.00 33.50 31.81 1s72 n PRO 90 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 1s72 s LEU 91 N 0.55 2.20 -0.11 2.45 1.43 -0.82 -4.95 118.68 119.44 1s72 s LEU 91 Ca 0.69 -0.58 -0.22 0.00 -1.03 0.00 0.00 54.13 53.00 1s72 s LEU 91 Cb -0.79 -1.00 -0.03 0.00 0.03 0.00 0.00 46.19 44.40 1s72 s LEU 91 CO 0.53 0.15 0.66 -0.62 0.23 0.00 0.00 176.35 177.30 1s72 s ASP 92 N -1.38 6.87 0.64 2.29 -1.08 -1.26 -1.75 116.67 121.00 1s72 s ASP 92 Ca 0.08 1.05 0.32 0.00 -0.52 0.00 0.00 52.55 53.48 1s72 s ASP 92 Cb -0.09 -2.38 1.73 0.00 -1.46 0.00 0.00 42.92 40.72 1s72 s ASP 92 CO 0.03 -0.15 2.01 0.71 0.52 0.00 0.00 175.17 178.29 1s72 h THR 93 N 4.87 0.14 0.00 1.71 1.35 -1.84 -0.72 112.91 118.43 1s72 h THR 93 Ca -0.38 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.48 1s72 h THR 93 Cb 1.18 0.74 0.00 0.00 -1.73 0.00 0.00 68.15 68.34 1s72 h THR 93 CO 0.76 0.00 0.00 -1.28 -0.25 0.00 0.00 175.52 174.75 1s72 h SER 94 N 0.00 0.00 -0.42 5.36 0.87 -1.91 -1.50 113.55 115.95 1s72 h SER 94 Ca 0.05 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.61 1s72 h SER 94 Cb 0.62 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.58 1s72 h SER 94 CO -0.00 0.00 0.00 0.59 -0.53 0.00 0.00 176.83 176.89 1s72 n ASN 95 N -3.06 4.76 -4.27 6.23 3.02 -0.28 -4.96 115.26 116.70 1s72 n ASN 95 Ca -0.02 -2.94 -0.15 0.00 -0.03 0.00 0.00 54.58 51.44 1s72 n ASN 95 Cb 0.15 -0.61 -0.10 0.00 -0.61 0.00 0.00 39.78 38.61 1s72 n ASN 95 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 1s72 s VAL 96 N -2.73 1.30 -0.04 2.41 1.01 -0.56 -0.72 120.40 121.07 1s72 s VAL 96 Ca 0.48 -2.05 0.01 0.00 0.00 0.00 0.00 61.98 60.42 1s72 s VAL 96 Cb 0.37 -1.85 0.02 0.00 0.00 0.00 0.00 36.38 34.92 1s72 s VAL 96 CO 0.13 -0.68 -0.05 -0.60 0.00 0.00 0.00 175.10 173.90 1s72 s ARG 97 N -3.60 0.77 -0.26 2.72 3.52 -0.31 -3.77 118.95 118.03 1s72 s ARG 97 Ca 0.17 -0.12 -0.26 0.00 -0.13 0.00 0.00 55.73 55.39 1s72 s ARG 97 Cb 0.01 -0.78 0.00 0.00 -1.56 0.00 0.00 34.95 32.62 1s72 s ARG 97 CO 0.02 -0.05 0.90 0.08 -0.81 0.00 0.00 175.30 175.44 1s72 s VAL 98 N 0.77 4.76 -0.09 7.11 1.01 -0.59 0.10 120.40 133.46 1s72 s VAL 98 Ca -0.10 1.64 0.16 0.00 0.00 0.00 0.00 61.98 63.68 1s72 s VAL 98 Cb -0.13 -4.20 -0.25 0.00 0.00 0.00 0.00 36.38 31.80 1s72 s VAL 98 CO 0.00 -0.17 0.39 0.35 0.00 0.00 0.00 175.10 175.67 1s72 n THR 99 N 5.38 0.00 -3.85 3.92 -2.24 -0.77 -2.00 114.28 114.72 1s72 n THR 99 Ca 0.07 -0.35 -0.12 0.00 -2.27 0.00 0.00 64.05 61.39 1s72 n THR 99 Cb 0.47 0.21 -0.12 0.00 -2.10 0.00 0.00 70.33 68.79 1s72 n THR 99 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1s72 s ASP 100 N -3.74 -0.05 -0.05 3.42 -1.08 -1.13 -4.95 116.67 109.08 1s72 s ASP 100 Ca -0.05 0.07 0.05 0.00 -0.52 0.00 0.00 52.55 52.10 1s72 s ASP 100 Cb 0.11 0.22 -0.02 0.00 -1.46 0.00 0.00 42.92 41.76 1s72 s ASP 100 CO 0.67 -0.13 -0.18 -0.76 0.52 0.00 0.00 175.17 175.29 1s72 s LEU 101 N -0.39 2.53 -0.53 -1.34 1.43 -1.26 -1.72 118.68 117.41 1s72 s LEU 101 Ca -0.05 -0.29 -0.21 0.00 -1.03 0.00 0.00 54.13 52.56 1s72 s LEU 101 Cb -0.03 -1.49 0.05 0.00 0.03 0.00 0.00 46.19 44.75 1s72 s LEU 101 CO 0.00 0.33 0.74 -0.62 0.23 0.00 0.00 176.35 177.03 1s72 s ASP 102 N -0.62 6.26 -0.41 2.29 -1.08 -1.26 -4.91 116.67 116.93 1s72 s ASP 102 Ca 0.09 -0.76 0.05 0.00 -0.52 0.00 0.00 52.55 51.42 1s72 s ASP 102 Cb -0.11 -2.34 0.55 0.00 -1.46 0.00 0.00 42.92 39.56 1s72 s ASP 102 CO 0.01 -1.03 1.70 0.18 0.52 0.00 0.00 175.17 176.55 1s72 n LEU 103 N 6.64 5.74 0.03 -1.34 4.77 -1.26 -4.64 117.00 126.95 1s72 n LEU 103 Ca -0.04 -3.91 0.06 0.00 -0.03 0.00 0.00 56.01 52.09 1s72 n LEU 103 Cb 0.46 -0.74 0.25 0.00 -2.33 0.00 0.00 43.42 41.06 1s72 n LEU 103 CO 0.58 1.31 0.68 -0.62 -1.33 0.00 0.00 177.39 178.00 1s72 n GLU 104 N -1.06 0.04 -3.58 3.23 1.02 -1.26 -4.56 120.64 114.47 1s72 n GLU 104 Ca 0.49 0.39 -0.37 0.00 -0.02 0.00 0.00 57.16 57.64 1s72 n GLU 104 Cb 1.19 -1.59 -0.09 0.00 -0.02 0.00 0.00 31.44 30.93 1s72 n GLU 104 CO 0.00 0.00 0.00 0.34 1.18 0.00 0.00 177.13 178.65 1s72 s ASP 105 N -3.24 6.16 0.18 1.62 -1.08 -1.26 -4.96 116.67 114.09 1s72 s ASP 105 Ca 0.04 0.17 -0.13 0.00 -0.52 0.00 0.00 52.55 52.10 1s72 s ASP 105 Cb 0.06 -2.14 0.11 0.00 -1.46 0.00 0.00 42.92 39.49 1s72 s ASP 105 CO 0.19 -0.00 1.81 -0.33 0.52 0.00 0.00 175.17 177.36 1s72 h GLU 106 N 7.71 0.59 -0.09 4.34 5.08 -2.00 -2.06 114.58 128.15 1s72 h GLU 106 Ca -0.37 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 57.96 1s72 h GLU 106 Cb 1.17 -0.13 -0.01 0.00 0.50 0.00 0.00 28.75 30.28 1s72 h GLU 106 CO 0.65 0.39 0.04 0.87 -1.00 0.00 0.00 179.01 179.96 1s72 h LYS 107 N 0.61 0.09 0.34 2.33 1.57 -1.95 0.18 116.57 119.74 1s72 h LYS 107 Ca 0.21 -0.01 -0.02 0.00 -1.87 0.00 0.00 60.65 58.97 1s72 h LYS 107 Cb 0.03 -0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.33 1s72 h LYS 107 CO -0.10 0.06 -0.16 -0.09 -0.57 0.00 0.00 179.45 178.59 1s72 h ARG 108 N 0.10 -0.44 -0.79 3.15 2.43 -1.90 -0.82 114.38 116.10 1s72 h ARG 108 Ca 0.03 0.03 0.09 0.00 -0.81 0.00 0.00 59.98 59.32 1s72 h ARG 108 Cb 0.00 0.10 -0.07 0.00 -0.42 0.00 0.00 29.97 29.58 1s72 h ARG 108 CO -0.02 -0.29 0.45 1.49 -1.51 0.00 0.00 179.97 180.08 1s72 h GLU 109 N -0.45 0.74 -0.07 0.20 4.81 -1.28 -0.36 114.58 118.17 1s72 h GLU 109 Ca -0.05 -0.04 0.02 0.00 -0.13 0.00 0.00 59.36 59.16 1s72 h GLU 109 Cb 0.35 -0.17 -0.02 0.00 0.63 0.00 0.00 28.75 29.54 1s72 h GLU 109 CO 0.08 0.49 -0.05 0.00 -0.73 0.00 0.00 179.01 178.80 1s72 h ALA 110 N 1.44 0.01 -0.63 2.92 0.00 -0.33 -1.47 119.26 121.20 1s72 h ALA 110 Ca 0.38 0.03 0.05 0.00 0.00 0.00 0.00 54.91 55.37 1s72 h ALA 110 Cb 0.33 0.10 -0.05 0.00 0.00 0.00 0.00 17.79 18.17 1s72 h ALA 110 CO -0.24 -0.52 0.34 0.00 0.00 0.00 0.00 179.25 178.84 1s72 h ARG 111 N -0.05 0.63 -0.16 0.00 3.08 -0.29 -1.39 114.38 116.19 1s72 h ARG 111 Ca 0.04 -0.04 0.03 0.00 0.07 0.00 0.00 59.98 60.09 1s72 h ARG 111 Cb 0.11 -0.14 -0.03 0.00 0.08 0.00 0.00 29.97 29.99 1s72 h ARG 111 CO -0.10 0.41 -0.05 -0.07 -1.07 0.00 0.00 179.97 179.10 1s72 h LEU 112 N 0.65 -0.17 -0.16 3.04 3.38 -0.64 -3.22 115.31 118.19 1s72 h LEU 112 Ca 0.28 0.05 -0.04 0.00 0.09 0.00 0.00 57.88 58.26 1s72 h LEU 112 Cb 0.17 0.11 -0.00 0.00 0.09 0.00 0.00 40.66 41.02 1s72 h LEU 112 CO -0.17 -0.06 -0.07 -0.33 0.09 0.00 0.00 178.44 177.90 1s72 h GLU 113 N -0.01 0.33 -6.54 1.13 5.08 -0.98 -3.46 114.58 110.12 1s72 h GLU 113 Ca 0.08 -0.14 -0.56 0.00 -1.00 0.00 0.00 59.36 57.75 1s72 h GLU 113 Cb 0.13 -0.01 0.20 0.00 0.50 0.00 0.00 28.75 29.57 1s72 h GLU 113 CO -0.17 0.63 -0.70 -1.13 -1.00 0.00 0.00 179.01 176.64 1s72 n SER 114 N -4.64 -2.28 -0.79 1.42 3.41 -0.55 -4.89 113.62 105.30 1s72 n SER 114 Ca -0.05 0.48 0.08 0.00 -0.26 0.00 0.00 58.87 59.11 1s72 n SER 114 Cb 0.29 -1.12 0.14 0.00 -0.26 0.00 0.00 64.21 63.26 1s72 n SER 114 CO 0.00 0.00 0.00 -1.84 -0.16 0.00 0.00 175.04 173.04 1s72 n GLU 115 N -0.35 2.02 -0.03 4.33 0.28 -1.26 -4.36 120.64 121.28 1s72 n GLU 115 Ca 0.07 -1.88 0.04 0.00 -0.16 0.00 0.00 57.16 55.24 1s72 n GLU 115 Cb 0.51 -1.35 0.05 0.00 1.43 0.00 0.00 31.44 32.08 1s72 n GLU 115 CO 0.00 0.00 0.00 -0.25 -0.16 0.00 0.00 177.13 176.72 1s72 n ASP 116 N 0.95 1.90 -3.81 -1.84 8.00 -1.26 -5.00 116.55 115.49 1s72 n ASP 116 Ca 0.13 -1.48 -0.12 0.00 0.71 0.00 0.00 54.79 54.03 1s72 n ASP 116 Cb 0.46 -0.03 -0.10 0.00 -0.02 0.00 0.00 41.12 41.42 1s72 n ASP 116 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 1s72 s ASP 117 N -0.76 -0.15 0.02 -2.24 -1.08 -1.26 -5.16 116.67 106.04 1s72 s ASP 117 Ca 0.11 0.17 0.05 0.00 -0.52 0.00 0.00 52.55 52.36 1s72 s ASP 117 Cb 0.07 0.36 -0.03 0.00 -1.46 0.00 0.00 42.92 41.86 1s72 s ASP 117 CO 0.11 -0.26 -0.12 -0.94 0.52 0.00 0.00 175.17 174.48 1s72 s SER 118 N -0.69 4.23 0.00 -0.34 1.04 -1.26 -4.64 113.70 112.04 1s72 s SER 118 Ca -0.08 -0.27 0.12 0.00 0.48 0.00 0.00 55.95 56.20 1s72 s SER 118 Cb -0.04 -0.86 0.09 0.00 0.10 0.00 0.00 66.02 65.31 1s72 s SER 118 CO 0.02 0.28 0.87 0.00 0.98 0.00 0.00 173.24 175.38