#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i55 n ILE 2 N 0.00 0.00 -3.73 -0.61 -5.35 -1.26 -5.13 119.36 103.28 3i55 n ILE 2 Ca 0.00 0.00 -0.14 0.00 -0.27 0.00 0.00 62.75 62.34 3i55 n ILE 2 Cb 0.00 -1.35 -0.09 0.00 -1.74 0.00 0.00 39.64 36.46 3i55 n ILE 2 CO 0.00 0.00 0.00 -0.44 -1.76 0.00 0.00 176.55 174.35 3i55 s SER 3 N -1.00 -0.30 -0.19 7.28 0.01 -1.26 -5.10 113.70 113.14 3i55 s SER 3 Ca 0.00 0.36 -0.37 0.00 1.31 0.00 0.00 55.95 57.25 3i55 s SER 3 Cb 0.00 0.48 -0.13 0.00 0.21 0.00 0.00 66.02 66.58 3i55 s SER 3 CO 0.00 -0.37 1.86 -1.22 0.41 0.00 0.00 173.24 173.92 3i55 n TYR 4 N 1.73 2.17 1.95 2.43 4.02 -1.26 -4.80 117.16 123.40 3i55 n TYR 4 Ca -0.19 0.23 0.13 0.00 -0.01 0.00 0.00 57.90 58.06 3i55 n TYR 4 Cb 0.56 -2.58 0.75 0.00 -0.02 0.00 0.00 39.34 38.05 3i55 n TYR 4 CO 0.00 0.00 0.00 -1.13 -1.01 0.00 0.00 176.86 174.72 3i55 n SER 5 N 6.48 0.12 -4.12 7.72 3.41 -1.26 -4.79 113.62 121.18 3i55 n SER 5 Ca 0.26 -1.22 -0.18 0.00 -0.26 0.00 0.00 58.87 57.46 3i55 n SER 5 Cb 0.22 -0.00 -0.13 0.00 -0.26 0.00 0.00 64.21 64.04 3i55 n SER 5 CO 0.00 0.00 0.00 -0.69 -0.16 0.00 0.00 175.04 174.19 3i55 s VAL 6 N -1.99 0.97 0.45 -3.33 1.01 -1.26 -5.13 120.40 111.11 3i55 s VAL 6 Ca 0.39 -0.98 -0.21 0.00 0.00 0.00 0.00 61.98 61.18 3i55 s VAL 6 Cb 0.18 -0.90 -0.09 0.00 0.00 0.00 0.00 36.38 35.57 3i55 s VAL 6 CO 0.30 -0.07 1.01 -1.61 0.00 0.00 0.00 175.10 174.73 3i55 s GLU 7 N -1.18 4.02 -0.13 2.72 2.02 -1.26 -5.05 118.70 119.83 3i55 s GLU 7 Ca -0.00 1.31 -0.05 0.00 0.02 0.00 0.00 54.97 56.24 3i55 s GLU 7 Cb -0.08 -2.21 0.06 0.00 0.10 0.00 0.00 34.13 32.00 3i55 s GLU 7 CO 0.01 -0.24 0.28 0.00 0.02 0.00 0.00 175.26 175.34 3i55 s ALA 8 N -1.98 -0.64 -0.10 5.21 0.00 -1.26 -5.12 121.76 117.87 3i55 s ALA 8 Ca 0.64 1.03 -0.30 0.00 0.00 0.00 0.00 51.96 53.33 3i55 s ALA 8 Cb -0.15 -0.95 -0.02 0.00 0.00 0.00 0.00 23.12 21.99 3i55 s ALA 8 CO 0.19 -0.53 1.22 0.34 0.00 0.00 0.00 175.76 176.98 3i55 s ASP 9 N 2.11 7.01 0.40 0.00 -1.08 -1.26 -4.93 116.67 118.92 3i55 s ASP 9 Ca -0.02 1.76 0.07 0.00 -0.52 0.00 0.00 52.55 53.84 3i55 s ASP 9 Cb -0.11 -2.55 0.83 0.00 -1.46 0.00 0.00 42.92 39.63 3i55 s ASP 9 CO -0.09 -0.65 2.04 1.55 0.52 0.00 0.00 175.17 178.53 3i55 h PRO 10 N 7.75 0.59 0.00 4.34 0.13 -2.00 -1.82 132.00 140.98 3i55 h PRO 10 Ca -0.31 -0.04 -0.03 0.00 -0.87 0.00 0.00 66.00 64.75 3i55 h PRO 10 Cb 1.14 -0.13 -0.00 0.00 0.13 0.00 0.00 31.00 32.13 3i55 h PRO 10 CO 0.92 0.39 -0.15 -0.44 -0.23 0.00 0.00 178.00 178.48 3i55 h ASP 11 N 0.60 0.00 -0.44 1.44 3.32 -2.02 -3.09 116.42 116.23 3i55 h ASP 11 Ca 0.19 0.00 -0.32 0.00 0.02 0.00 0.00 57.03 56.92 3i55 h ASP 11 Cb 0.01 0.00 -0.36 0.00 0.22 0.00 0.00 39.33 39.20 3i55 h ASP 11 CO -0.04 0.15 -0.91 0.35 -1.72 0.00 0.00 179.24 177.06 3i55 n THR 12 N -4.33 1.70 -3.62 0.35 -2.24 -1.07 -5.02 114.28 100.05 3i55 n THR 12 Ca -0.03 -3.20 -0.14 0.00 -2.27 0.00 0.00 64.05 58.41 3i55 n THR 12 Cb 0.22 0.15 -0.07 0.00 -2.10 0.00 0.00 70.33 68.53 3i55 n THR 12 CO 0.00 0.00 0.00 -0.89 -0.57 0.00 0.00 175.07 173.61 3i55 s THR 13 N -3.53 0.00 -0.02 4.28 2.01 -0.71 -3.11 115.64 114.56 3i55 s THR 13 Ca 0.38 0.00 0.04 0.00 0.31 0.00 0.00 61.69 62.42 3i55 s THR 13 Cb 0.37 -1.00 -0.01 0.00 0.01 0.00 0.00 72.50 71.87 3i55 s THR 13 CO -0.03 0.00 -0.13 0.00 -0.69 0.00 0.00 174.62 173.77 3i55 s ALA 14 N 0.29 1.14 0.41 7.40 0.00 -0.13 -4.56 121.76 126.32 3i55 s ALA 14 Ca -0.00 -0.55 0.07 0.00 0.00 0.00 0.00 51.96 51.47 3i55 s ALA 14 Cb -0.05 -0.33 -0.06 0.00 0.00 0.00 0.00 23.12 22.69 3i55 s ALA 14 CO 0.01 0.25 0.15 0.15 0.00 0.00 0.00 175.76 176.32 3i55 s LYS 15 N -0.17 2.18 -0.18 0.00 1.02 -1.26 0.68 119.74 122.01 3i55 s LYS 15 Ca 0.02 -1.90 -0.29 0.00 0.02 0.00 0.00 55.97 53.83 3i55 s LYS 15 Cb -0.07 -1.92 0.12 0.00 -0.52 0.00 0.00 37.83 35.44 3i55 s LYS 15 CO 0.00 -0.11 0.95 0.00 -0.92 0.00 0.00 175.35 175.27 3i55 s ALA 16 N -2.62 -1.91 0.04 5.17 0.00 -0.64 -4.70 121.76 117.09 3i55 s ALA 16 Ca 0.40 1.64 -0.05 0.00 0.00 0.00 0.00 51.96 53.95 3i55 s ALA 16 Cb 0.05 -0.81 -0.01 0.00 0.00 0.00 0.00 23.12 22.34 3i55 s ALA 16 CO 0.22 -0.30 0.09 -1.64 0.00 0.00 0.00 175.76 174.12 3i55 s MET 17 N -0.72 0.59 0.04 0.00 -1.94 -1.26 -1.57 119.30 114.43 3i55 s MET 17 Ca -0.02 -0.79 0.08 0.00 -1.71 0.00 0.00 55.69 53.25 3i55 s MET 17 Cb -0.02 0.23 -0.03 0.00 2.01 0.00 0.00 34.83 37.02 3i55 s MET 17 CO 0.01 -0.15 -0.20 -0.51 -0.01 0.00 0.00 175.02 174.16 3i55 s LEU 18 N -2.18 2.50 -0.00 -0.03 1.43 -0.27 -4.95 118.68 115.17 3i55 s LEU 18 Ca -0.04 -0.46 0.06 0.00 -1.03 0.00 0.00 54.13 52.65 3i55 s LEU 18 Cb -0.01 -1.46 -0.02 0.00 0.03 0.00 0.00 46.19 44.74 3i55 s LEU 18 CO -0.05 0.26 -0.18 -0.13 0.23 0.00 0.00 176.35 176.48 3i55 s ARG 19 N -1.37 1.40 -1.27 1.70 1.81 -1.26 -1.85 118.95 118.11 3i55 s ARG 19 Ca 0.14 -0.68 -0.10 0.00 -1.72 0.00 0.00 55.73 53.37 3i55 s ARG 19 Cb -0.10 -1.37 0.10 0.00 -0.45 0.00 0.00 34.95 33.12 3i55 s ARG 19 CO 0.04 0.37 0.24 0.39 -0.68 0.00 0.00 175.30 175.67 3i55 n GLU 20 N 2.49 -0.86 -2.46 3.54 1.02 -0.80 -4.83 120.64 118.75 3i55 n GLU 20 Ca -0.15 0.09 -0.42 0.00 -0.02 0.00 0.00 57.16 56.65 3i55 n GLU 20 Cb 0.54 -3.07 -0.03 0.00 -0.02 0.00 0.00 31.44 28.86 3i55 n GLU 20 CO 0.00 0.00 0.00 1.03 1.18 0.00 0.00 177.13 179.34 3i55 s ARG 21 N -5.83 4.45 -0.73 3.49 1.81 0.44 -4.51 118.95 118.07 3i55 s ARG 21 Ca 0.34 1.73 -0.20 0.00 -1.72 0.00 0.00 55.73 55.88 3i55 s ARG 21 Cb -0.20 -3.36 0.11 0.00 -0.45 0.00 0.00 34.95 31.05 3i55 s ARG 21 CO 0.74 -0.22 0.93 -0.65 -0.68 0.00 0.00 175.30 175.42 3i55 s GLN 22 N 1.00 3.26 0.12 3.54 -0.21 -1.26 0.16 119.66 126.27 3i55 s GLN 22 Ca 0.58 -1.33 -0.25 0.00 0.02 0.00 0.00 55.36 54.37 3i55 s GLN 22 Cb -0.29 -4.46 0.07 0.00 1.00 0.00 0.00 33.01 29.34 3i55 s GLN 22 CO 0.29 -1.70 0.74 0.00 -2.12 0.00 0.00 175.29 172.51 3i55 s MET 23 N 3.06 1.19 -0.15 2.91 0.23 -1.21 -5.01 119.30 120.31 3i55 s MET 23 Ca 0.22 -0.50 -0.33 0.00 -1.03 0.00 0.00 55.69 54.05 3i55 s MET 23 Cb -0.15 0.51 -0.11 0.00 -1.53 0.00 0.00 34.83 33.55 3i55 s MET 23 CO 0.02 -0.53 1.99 0.45 -2.03 0.00 0.00 175.02 174.93 3i55 n SER 24 N -0.36 3.23 0.17 -1.18 2.88 -1.26 -4.65 113.62 112.45 3i55 n SER 24 Ca -0.12 0.76 0.01 0.00 -1.33 0.00 0.00 58.87 58.19 3i55 n SER 24 Cb 0.63 -1.39 0.30 0.00 -0.75 0.00 0.00 64.21 63.00 3i55 n SER 24 CO 0.00 0.00 0.00 0.15 -1.23 0.00 0.00 175.04 173.96 3i55 h PHE 25 N 10.72 0.00 0.00 0.66 3.57 -1.95 -2.12 116.94 127.81 3i55 h PHE 25 Ca -0.44 0.00 -0.10 0.00 3.53 0.00 0.00 57.97 60.96 3i55 h PHE 25 Cb 1.27 0.00 -0.01 0.00 2.79 0.00 0.00 35.95 40.00 3i55 h PHE 25 CO 0.91 0.46 -0.46 0.87 -2.23 0.00 0.00 178.31 177.85 3i55 h LYS 26 N 0.00 0.00 0.04 1.11 1.57 -2.01 -2.54 116.57 114.74 3i55 h LYS 26 Ca -0.00 0.00 -0.23 0.00 -1.87 0.00 0.00 60.65 58.54 3i55 h LYS 26 Cb 0.82 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.13 3i55 h LYS 26 CO 0.06 0.46 -1.02 0.45 -0.57 0.00 0.00 179.45 178.83 3i55 h HIS 27 N 0.00 0.49 -0.41 -1.35 3.86 -1.82 -3.29 115.15 112.64 3i55 h HIS 27 Ca -0.00 -0.30 -0.02 0.00 -1.16 0.00 0.00 60.37 58.89 3i55 h HIS 27 Cb 0.89 -0.04 -0.02 0.00 1.06 0.00 0.00 27.41 29.30 3i55 h HIS 27 CO 0.00 1.15 0.19 0.77 0.86 0.00 0.00 177.93 180.90 3i55 h SER 28 N 0.15 0.53 -0.13 2.45 0.02 -1.06 -1.13 113.55 114.38 3i55 h SER 28 Ca -0.09 -0.13 0.05 0.00 -0.84 0.00 0.00 61.79 60.78 3i55 h SER 28 Cb 1.69 -0.14 -0.06 0.00 0.14 0.00 0.00 62.40 64.03 3i55 h SER 28 CO 0.17 0.51 -0.27 0.11 -1.14 0.00 0.00 176.83 176.21 3i55 h LYS 29 N 0.52 -0.32 -0.11 3.45 1.57 -1.54 0.21 116.57 120.34 3i55 h LYS 29 Ca 0.14 0.02 0.05 0.00 -1.87 0.00 0.00 60.65 58.99 3i55 h LYS 29 Cb 0.12 0.07 -0.06 0.00 0.08 0.00 0.00 32.23 32.44 3i55 h LYS 29 CO -0.02 -0.22 -0.30 0.00 -0.57 0.00 0.00 179.45 178.34 3i55 h ALA 30 N 0.58 -0.36 0.83 3.86 0.00 -1.56 0.12 119.26 122.72 3i55 h ALA 30 Ca 0.10 0.02 -0.04 0.00 0.00 0.00 0.00 54.91 54.99 3i55 h ALA 30 Cb 0.49 0.57 0.01 0.00 0.00 0.00 0.00 17.79 18.86 3i55 h ALA 30 CO -0.32 -0.78 -0.41 0.82 0.00 0.00 0.00 179.25 178.56 3i55 h ILE 31 N -0.39 0.17 -0.06 0.00 2.04 -0.81 -0.02 117.51 118.44 3i55 h ILE 31 Ca 0.09 0.00 0.01 0.00 1.00 0.00 0.00 64.86 65.96 3i55 h ILE 31 Cb 0.53 0.17 -0.01 0.00 -0.74 0.00 0.00 36.82 36.77 3i55 h ILE 31 CO -0.33 0.00 -0.05 0.00 0.00 0.00 0.00 178.15 177.77 3i55 h ALA 32 N -0.95 -0.15 -0.85 1.87 0.00 -0.41 -0.34 119.26 118.42 3i55 h ALA 32 Ca -0.11 0.01 0.09 0.00 0.00 0.00 0.00 54.91 54.89 3i55 h ALA 32 Cb 0.87 0.92 -0.11 0.00 0.00 0.00 0.00 17.79 19.47 3i55 h ALA 32 CO 0.18 -0.18 -0.47 -2.13 0.00 0.00 0.00 179.25 176.65 3i55 n ARG 33 N -3.08 -0.34 -0.15 0.00 0.63 0.39 -0.50 116.66 113.60 3i55 n ARG 33 Ca -0.00 1.29 0.14 0.00 -0.92 0.00 0.00 57.85 58.36 3i55 n ARG 33 Cb 0.02 -1.90 0.49 0.00 0.45 0.00 0.00 32.46 31.52 3i55 n ARG 33 CO 0.00 0.00 0.00 1.49 -2.51 0.00 0.00 177.63 176.61 3i55 h GLU 34 N 0.00 0.44 0.00 -0.14 4.57 0.60 -2.96 114.58 117.09 3i55 h GLU 34 Ca 0.17 -0.03 0.00 0.00 -1.18 0.00 0.00 59.36 58.32 3i55 h GLU 34 Cb 0.38 -0.10 0.00 0.00 -0.16 0.00 0.00 28.75 28.87 3i55 h GLU 34 CO -0.81 0.29 -1.31 0.44 -1.18 0.00 0.00 179.01 176.45 3i55 n ILE 35 N -4.48 0.35 -1.67 2.32 -5.35 0.34 -4.85 119.36 106.02 3i55 n ILE 35 Ca 0.13 -0.48 -0.52 0.00 -0.27 0.00 0.00 62.75 61.61 3i55 n ILE 35 Cb 0.47 -0.13 -0.06 0.00 -1.74 0.00 0.00 39.64 38.18 3i55 n ILE 35 CO 0.00 0.00 0.00 1.17 -1.76 0.00 0.00 176.55 175.96 3i55 n LYS 36 N -2.42 1.56 0.00 6.28 4.81 -0.75 -0.55 118.16 127.10 3i55 n LYS 36 Ca -0.01 0.57 0.00 0.00 -0.87 0.00 0.00 58.31 58.00 3i55 n LYS 36 Cb 0.53 -2.30 0.00 0.00 0.02 0.00 0.00 35.03 33.29 3i55 n LYS 36 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 3i55 n GLY 37 N 3.78 2.82 3.62 3.14 0.00 -0.81 -5.03 105.19 112.69 3i55 n GLY 37 Ca 0.22 -0.72 -0.30 0.00 0.00 0.00 0.00 46.02 45.23 3i55 n GLY 37 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i55 s LYS 38 N 0.00 0.35 -0.09 1.61 1.02 0.29 -4.40 119.74 118.51 3i55 s LYS 38 Ca 0.00 1.07 -0.26 0.00 0.02 0.00 0.00 55.97 56.80 3i55 s LYS 38 Cb 0.00 -1.68 -0.02 0.00 -0.52 0.00 0.00 37.83 35.60 3i55 s LYS 38 CO 0.00 -2.94 0.85 0.99 -0.92 0.00 0.00 175.35 173.33 3i55 s THR 39 N -2.66 4.91 0.07 2.17 2.01 -1.26 -1.63 115.64 119.26 3i55 s THR 39 Ca 0.66 1.73 0.00 0.00 0.31 0.00 0.00 61.69 64.39 3i55 s THR 39 Cb -0.22 -4.17 0.10 0.00 0.01 0.00 0.00 72.50 68.22 3i55 s THR 39 CO 0.60 0.12 0.38 0.00 -0.69 0.00 0.00 174.62 175.03 3i55 n ALA 40 N 4.49 0.11 0.06 7.40 0.00 0.10 0.30 120.51 132.97 3i55 n ALA 40 Ca 0.04 0.26 -0.19 0.00 0.00 0.00 0.00 53.44 53.55 3i55 n ALA 40 Cb 0.50 -0.19 -0.10 0.00 0.00 0.00 0.00 19.45 19.66 3i55 n ALA 40 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 3i55 h GLY 41 N 0.00 0.71 0.94 0.00 0.00 -1.47 -2.54 103.07 100.72 3i55 h GLY 41 Ca 0.14 -1.29 0.02 0.00 0.00 0.00 0.00 47.33 46.20 3i55 h GLY 41 CO -0.23 1.14 0.57 0.83 0.00 0.00 0.00 176.54 178.85 3i55 h GLU 42 N 0.35 1.11 -0.67 4.80 5.08 0.44 -1.24 114.58 124.44 3i55 h GLU 42 Ca -0.13 -0.07 -0.03 0.00 -1.00 0.00 0.00 59.36 58.14 3i55 h GLU 42 Cb 1.72 -0.25 -0.03 0.00 0.50 0.00 0.00 28.75 30.69 3i55 h GLU 42 CO 0.20 0.73 0.32 0.00 -1.00 0.00 0.00 179.01 179.26 3i55 h ALA 43 N 1.34 1.30 0.64 3.43 0.00 -0.71 0.54 119.26 125.80 3i55 h ALA 43 Ca 0.33 -0.14 -0.03 0.00 0.00 0.00 0.00 54.91 55.07 3i55 h ALA 43 Cb -0.07 -0.27 0.01 0.00 0.00 0.00 0.00 17.79 17.46 3i55 h ALA 43 CO -0.09 0.54 -0.31 0.28 0.00 0.00 0.00 179.25 179.67 3i55 h VAL 44 N 0.95 0.00 -0.81 0.00 2.07 -0.82 -1.67 116.25 115.96 3i55 h VAL 44 Ca 0.23 -0.23 0.20 0.00 0.82 0.00 0.00 66.70 67.72 3i55 h VAL 44 Cb 0.11 0.00 -0.13 0.00 -1.52 0.00 0.00 31.29 29.74 3i55 h VAL 44 CO -0.03 0.00 0.14 0.44 0.02 0.00 0.00 177.57 178.14 3i55 h ASP 45 N -1.09 -0.13 0.00 0.57 3.32 -1.18 -0.47 116.42 117.43 3i55 h ASP 45 Ca -0.09 0.19 0.00 0.00 0.02 0.00 0.00 57.03 57.15 3i55 h ASP 45 Cb 0.66 0.29 0.00 0.00 0.22 0.00 0.00 39.33 40.50 3i55 h ASP 45 CO 0.14 -0.15 0.00 0.00 -1.72 0.00 0.00 179.24 177.52 3i55 n TYR 46 N -5.26 0.00 -0.31 4.55 9.36 0.17 -1.26 117.16 124.41 3i55 n TYR 46 Ca 0.17 0.00 0.15 0.00 3.32 0.00 0.00 57.90 61.54 3i55 n TYR 46 Cb 0.57 -0.47 0.32 0.00 -0.63 0.00 0.00 39.34 39.12 3i55 n TYR 46 CO 0.00 0.00 0.00 -0.07 0.22 0.00 0.00 176.86 177.01 3i55 h LEU 47 N 0.00 -0.01 -0.39 2.98 3.38 -0.51 0.32 115.31 121.08 3i55 h LEU 47 Ca 0.00 0.21 0.04 0.00 0.09 0.00 0.00 57.88 58.22 3i55 h LEU 47 Cb 0.00 0.29 -0.04 0.00 0.09 0.00 0.00 40.66 41.00 3i55 h LEU 47 CO 0.00 -0.20 0.16 -0.33 0.09 0.00 0.00 178.44 178.16 3i55 h GLU 48 N 0.17 0.33 0.00 1.13 5.08 -0.48 0.82 114.58 121.63 3i55 h GLU 48 Ca 0.59 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.92 3i55 h GLU 48 Cb 1.24 -0.07 -0.00 0.00 0.50 0.00 0.00 28.75 30.42 3i55 h GLU 48 CO -0.70 0.22 -0.05 0.00 -1.00 0.00 0.00 179.01 177.47 3i55 h ALA 49 N 1.24 1.67 0.20 3.43 0.00 0.10 0.15 119.26 126.05 3i55 h ALA 49 Ca 0.18 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 55.03 3i55 h ALA 49 Cb 0.13 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.91 3i55 h ALA 49 CO -0.16 0.07 -0.09 0.28 0.00 0.00 0.00 179.25 179.35 3i55 h VAL 50 N 0.00 0.81 -0.89 0.00 2.07 -0.27 0.92 116.25 118.89 3i55 h VAL 50 Ca -0.00 -0.99 0.17 0.00 0.82 0.00 0.00 66.70 66.70 3i55 h VAL 50 Cb 0.11 1.32 -0.10 0.00 -1.52 0.00 0.00 31.29 31.10 3i55 h VAL 50 CO 0.01 0.19 0.45 0.40 0.02 0.00 0.00 177.57 178.64 3i55 h ILE 51 N -0.83 0.65 0.00 4.57 2.04 -0.14 2.44 117.51 126.25 3i55 h ILE 51 Ca -0.03 -0.20 0.00 0.00 1.00 0.00 0.00 64.86 65.63 3i55 h ILE 51 Cb 0.52 0.02 0.00 0.00 -0.74 0.00 0.00 36.82 36.62 3i55 h ILE 51 CO 0.04 0.11 0.00 -0.08 0.00 0.00 0.00 178.15 178.22 3i55 h GLU 52 N 0.58 0.00 0.00 2.37 4.57 -0.66 -3.47 114.58 117.98 3i55 h GLU 52 Ca 0.51 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.69 3i55 h GLU 52 Cb 0.81 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.40 3i55 h GLU 52 CO -0.41 0.00 0.00 0.41 -1.18 0.00 0.00 179.01 177.83 3i55 n GLY 53 N 0.08 0.49 0.17 1.92 0.00 0.82 -4.94 105.19 103.73 3i55 n GLY 53 Ca 0.01 -0.88 0.07 0.00 0.00 0.00 0.00 46.02 45.22 3i55 n GLY 53 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3i55 n ASP 54 N 1.82 1.10 -3.72 1.61 8.00 0.30 -4.87 116.55 120.78 3i55 n ASP 54 Ca 0.00 -1.05 -0.27 0.00 0.71 0.00 0.00 54.79 54.18 3i55 n ASP 54 Cb 0.29 0.72 -0.17 0.00 -0.02 0.00 0.00 41.12 41.94 3i55 n ASP 54 CO 0.00 0.00 0.00 -1.58 -0.39 0.00 0.00 177.20 175.23 3i55 s GLN 55 N -2.00 0.56 0.18 -1.24 2.00 -0.89 -4.94 119.66 113.33 3i55 s GLN 55 Ca 0.09 -0.32 -0.30 0.00 -2.00 0.00 0.00 55.36 52.83 3i55 s GLN 55 Cb 0.11 -1.95 -0.07 0.00 0.80 0.00 0.00 33.01 31.90 3i55 s GLN 55 CO 0.45 -0.61 0.98 -1.25 -0.50 0.00 0.00 175.29 174.37 3i55 s PRO 56 N 1.91 4.74 -0.36 1.67 0.04 -1.26 -3.90 135.00 137.84 3i55 s PRO 56 Ca 0.00 1.52 -0.22 0.00 0.04 0.00 0.00 61.00 62.34 3i55 s PRO 56 Cb -0.16 -3.32 0.01 0.00 0.04 0.00 0.00 34.50 31.06 3i55 s PRO 56 CO -0.08 0.31 0.73 0.08 0.04 0.00 0.00 177.00 178.08 3i55 s VAL 57 N -0.52 4.79 -0.11 -0.36 1.01 0.97 -4.85 120.40 121.34 3i55 s VAL 57 Ca 0.45 0.79 -0.36 0.00 0.00 0.00 0.00 61.98 62.87 3i55 s VAL 57 Cb -0.26 -4.16 -0.13 0.00 0.00 0.00 0.00 36.38 31.84 3i55 s VAL 57 CO 0.32 -0.38 1.81 -2.65 0.00 0.00 0.00 175.10 174.20 3i55 n PRO 58 N 6.27 1.91 -3.49 2.72 -0.02 -1.26 -1.94 135.00 139.18 3i55 n PRO 58 Ca 0.02 0.70 -0.42 0.00 -2.02 0.00 0.00 63.50 61.77 3i55 n PRO 58 Cb 0.48 -2.50 -0.08 0.00 -0.02 0.00 0.00 33.50 31.39 3i55 n PRO 58 CO 0.00 0.00 0.00 -0.06 1.98 0.00 0.00 175.50 177.42 3i55 s PHE 59 N 3.62 3.34 -0.36 6.00 2.99 -0.68 -4.83 117.98 128.07 3i55 s PHE 59 Ca 0.93 -1.54 0.19 0.00 0.00 0.00 0.00 56.93 56.51 3i55 s PHE 59 Cb -0.79 -3.39 -0.26 0.00 0.00 0.00 0.00 43.02 38.58 3i55 s PHE 59 CO 0.54 -0.94 0.57 1.63 -0.00 0.00 0.00 175.22 177.02 3i55 n LYS 60 N 5.02 0.68 -0.01 0.44 5.02 -1.26 -4.55 118.16 123.51 3i55 n LYS 60 Ca -0.10 -0.11 -0.05 0.00 -2.02 0.00 0.00 58.31 56.03 3i55 n LYS 60 Cb 0.41 -1.43 -0.02 0.00 -0.02 0.00 0.00 35.03 33.98 3i55 n LYS 60 CO 0.00 0.00 0.00 0.94 -0.52 0.00 0.00 177.40 177.82 3i55 n GLN 61 N -1.88 0.22 -2.67 1.97 7.27 -1.26 -4.80 117.38 116.22 3i55 n GLN 61 Ca -0.01 0.09 -0.43 0.00 0.07 0.00 0.00 57.00 56.72 3i55 n GLN 61 Cb 0.42 -0.88 0.01 0.00 2.41 0.00 0.00 30.24 32.20 3i55 n GLN 61 CO 0.00 0.00 0.00 0.72 0.07 0.00 0.00 177.06 177.85 3i55 n HIS 62 N -3.83 2.95 0.15 3.69 8.25 -1.26 -4.62 115.22 120.55 3i55 n HIS 62 Ca -0.08 -2.81 0.02 0.00 -0.26 0.00 0.00 57.72 54.59 3i55 n HIS 62 Cb 0.27 -1.70 0.02 0.00 1.12 0.00 0.00 29.99 29.70 3i55 n HIS 62 CO 0.00 0.00 0.00 0.27 0.64 0.00 0.00 176.34 177.25 3i55 n ASN 63 N 3.00 1.31 -4.62 0.41 6.94 -1.26 -4.98 115.26 116.07 3i55 n ASN 63 Ca 0.34 -1.16 -0.57 0.00 -0.02 0.00 0.00 54.58 53.17 3i55 n ASN 63 Cb 0.36 -0.00 -0.07 0.00 -2.36 0.00 0.00 39.78 37.71 3i55 n ASN 63 CO 0.00 0.00 0.00 -1.54 -1.03 0.00 0.00 177.26 174.69 3i55 n SER 64 N 0.21 1.43 0.00 0.53 3.41 -1.26 0.41 113.62 118.34 3i55 n SER 64 Ca 0.02 1.12 0.00 0.00 -0.26 0.00 0.00 58.87 59.76 3i55 n SER 64 Cb 0.09 -1.09 0.00 0.00 -0.26 0.00 0.00 64.21 62.96 3i55 n SER 64 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3i55 n GLY 65 N 2.87 0.59 3.67 5.00 0.00 -1.26 -4.98 105.19 111.07 3i55 n GLY 65 Ca 0.22 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.83 3i55 n GLY 65 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3i55 s VAL 66 N -2.67 4.87 0.21 1.61 1.01 0.17 -5.01 120.40 120.57 3i55 s VAL 66 Ca 0.00 1.66 -0.30 0.00 0.00 0.00 0.00 61.98 63.34 3i55 s VAL 66 Cb 0.00 -4.15 -0.09 0.00 0.00 0.00 0.00 36.38 32.14 3i55 s VAL 66 CO 0.00 0.01 1.30 -0.83 0.00 0.00 0.00 175.10 175.58 3i55 s GLY 67 N 1.16 2.51 0.32 4.51 0.00 -1.26 -4.65 107.32 109.91 3i55 s GLY 67 Ca 0.39 1.10 -0.28 0.00 0.00 0.00 0.00 44.72 45.93 3i55 s GLY 67 CO 0.12 2.04 1.21 1.42 0.00 0.00 0.00 173.10 177.89 3i55 n HIS 68 N 2.50 1.98 -4.99 1.90 -0.00 -1.26 -4.06 115.22 111.29 3i55 n HIS 68 Ca 0.06 0.59 -0.32 0.00 -0.00 0.00 0.00 57.72 58.05 3i55 n HIS 68 Cb 0.43 -2.37 -0.16 0.00 -0.00 0.00 0.00 29.99 27.89 3i55 n HIS 68 CO 0.00 0.00 0.00 0.15 -0.00 0.00 0.00 176.34 176.49 3i55 s LYS 69 N -1.73 3.21 0.26 -0.41 -0.14 -0.27 -4.94 119.74 115.72 3i55 s LYS 69 Ca 0.57 -0.79 0.01 0.00 -1.36 0.00 0.00 55.97 54.40 3i55 s LYS 69 Cb -0.61 -2.46 0.33 0.00 -1.68 0.00 0.00 37.83 33.41 3i55 s LYS 69 CO 0.61 0.19 1.67 0.66 -0.76 0.00 0.00 175.35 177.71 3i55 h SER 70 N 6.73 0.50 0.29 2.83 4.64 -1.95 -2.86 113.55 123.74 3i55 h SER 70 Ca -0.23 -0.20 0.00 0.00 -0.47 0.00 0.00 61.79 60.90 3i55 h SER 70 Cb 1.23 -0.14 0.00 0.00 -0.31 0.00 0.00 62.40 63.18 3i55 h SER 70 CO 0.51 0.80 0.00 0.29 -0.87 0.00 0.00 176.83 177.57 3i55 n LYS 71 N -4.07 0.12 -1.48 4.77 5.02 -1.26 -4.71 118.16 116.55 3i55 n LYS 71 Ca -0.01 0.21 -0.29 0.00 -2.02 0.00 0.00 58.31 56.20 3i55 n LYS 71 Cb 0.46 -1.50 0.11 0.00 -0.02 0.00 0.00 35.03 34.08 3i55 n LYS 71 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3i55 s VAL 72 N -2.72 2.65 -0.01 -0.18 1.01 -1.08 -4.90 120.40 115.18 3i55 s VAL 72 Ca 0.10 0.21 -0.00 0.00 0.00 0.00 0.00 61.98 62.29 3i55 s VAL 72 Cb 0.08 -2.91 0.01 0.00 0.00 0.00 0.00 36.38 33.57 3i55 s VAL 72 CO 0.20 -0.28 0.02 -0.62 0.00 0.00 0.00 175.10 174.42 3i55 s ASP 73 N -3.84 0.03 0.00 3.32 2.15 -1.26 -4.79 116.67 112.27 3i55 s ASP 73 Ca 0.62 0.02 0.00 0.00 0.43 0.00 0.00 52.55 53.63 3i55 s ASP 73 Cb -0.15 -0.02 0.00 0.00 -0.30 0.00 0.00 42.92 42.44 3i55 s ASP 73 CO 0.55 -0.06 0.00 0.61 -0.17 0.00 0.00 175.17 176.10 3i55 n GLY 74 N 3.56 0.37 3.65 2.66 0.00 -1.26 -4.91 105.19 109.26 3i55 n GLY 74 Ca -0.19 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.72 3i55 n GLY 74 CO 0.00 0.00 0.00 0.86 0.00 0.00 0.00 173.32 174.18 3i55 s TRP 75 N -2.01 0.54 0.01 1.61 -0.11 -1.26 -5.13 118.94 112.58 3i55 s TRP 75 Ca 0.00 -0.97 -0.03 0.00 1.22 0.00 0.00 56.10 56.32 3i55 s TRP 75 Cb 0.00 0.35 -0.01 0.00 -1.50 0.00 0.00 33.47 32.31 3i55 s TRP 75 CO 0.00 -1.29 -0.06 -0.40 -4.62 0.00 0.00 176.95 170.58 3i55 n ASP 76 N -1.22 0.83 -4.78 5.86 5.68 -1.26 -4.81 116.55 116.84 3i55 n ASP 76 Ca -0.03 0.12 -0.37 0.00 -0.50 0.00 0.00 54.79 54.01 3i55 n ASP 76 Cb 0.61 -0.33 -0.03 0.00 -1.14 0.00 0.00 41.12 40.23 3i55 n ASP 76 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 3i55 s ALA 77 N -2.27 3.06 -0.18 2.12 0.00 -1.26 -1.11 121.76 122.12 3i55 s ALA 77 Ca -0.05 0.83 -0.35 0.00 0.00 0.00 0.00 51.96 52.40 3i55 s ALA 77 Cb 0.01 -3.33 0.14 0.00 0.00 0.00 0.00 23.12 19.93 3i55 s ALA 77 CO 0.07 -0.43 1.20 0.20 0.00 0.00 0.00 175.76 176.81 3i55 s GLY 78 N -1.41 -0.29 0.00 0.00 0.00 -1.26 -1.69 107.32 102.68 3i55 s GLY 78 Ca 0.59 1.62 0.00 0.00 0.00 0.00 0.00 44.72 46.93 3i55 s GLY 78 CO 0.32 0.55 0.00 0.54 0.00 0.00 0.00 173.10 174.51 3i55 n ARG 79 N -0.07 0.00 -3.27 2.90 1.74 -0.82 -4.71 116.66 112.43 3i55 n ARG 79 Ca -0.00 0.00 -0.26 0.00 -0.77 0.00 0.00 57.85 56.82 3i55 n ARG 79 Cb 0.58 0.00 -0.07 0.00 -1.02 0.00 0.00 32.46 31.96 3i55 n ARG 79 CO 0.00 0.00 0.00 0.66 -1.52 0.00 0.00 177.63 176.77 3i55 n TYR 80 N 0.00 2.81 -1.79 -1.55 4.02 -1.26 -0.02 117.16 119.37 3i55 n TYR 80 Ca 0.00 -4.00 -0.20 0.00 -0.01 0.00 0.00 57.90 53.69 3i55 n TYR 80 Cb 0.00 -0.50 -0.09 0.00 -0.02 0.00 0.00 39.34 38.73 3i55 n TYR 80 CO 0.00 0.00 0.00 -1.25 -1.01 0.00 0.00 176.86 174.60 3i55 s PRO 81 N -2.44 1.70 0.30 -0.72 0.04 -1.26 -4.75 135.00 127.86 3i55 s PRO 81 Ca 0.41 -0.66 0.05 0.00 0.04 0.00 0.00 61.00 60.84 3i55 s PRO 81 Cb 0.19 -5.07 0.48 0.00 0.04 0.00 0.00 34.50 30.14 3i55 s PRO 81 CO -0.06 -4.87 1.73 1.05 0.04 0.00 0.00 177.00 174.90 3i55 h GLU 82 N 10.96 0.33 0.90 4.56 4.11 -1.92 -1.93 114.58 131.59 3i55 h GLU 82 Ca 0.09 -0.13 -0.04 0.00 0.07 0.00 0.00 59.36 59.34 3i55 h GLU 82 Cb 0.98 -0.02 0.01 0.00 0.50 0.00 0.00 28.75 30.22 3i55 h GLU 82 CO 1.10 0.62 -0.43 -0.22 0.07 0.00 0.00 179.01 180.14 3i55 h LYS 83 N 0.29 -1.17 -0.06 1.06 3.64 -2.00 0.45 116.57 118.79 3i55 h LYS 83 Ca 0.04 0.08 -0.01 0.00 -1.27 0.00 0.00 60.65 59.49 3i55 h LYS 83 Cb 0.71 0.26 -0.00 0.00 -0.41 0.00 0.00 32.23 32.79 3i55 h LYS 83 CO 0.05 -0.78 -0.00 0.00 -2.27 0.00 0.00 179.45 176.45 3i55 h ALA 84 N -1.41 1.89 -0.32 5.00 0.00 -1.94 -1.64 119.26 120.83 3i55 h ALA 84 Ca -0.12 -0.04 -0.04 0.00 0.00 0.00 0.00 54.91 54.70 3i55 h ALA 84 Cb 0.93 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.67 3i55 h ALA 84 CO 0.20 0.09 0.03 0.77 0.00 0.00 0.00 179.25 180.35 3i55 h SER 85 N 0.08 0.53 -0.90 0.00 0.02 -1.11 -1.67 113.55 110.49 3i55 h SER 85 Ca 0.02 -0.28 0.03 0.00 -0.84 0.00 0.00 61.79 60.72 3i55 h SER 85 Cb 0.07 -0.14 -0.05 0.00 0.14 0.00 0.00 62.40 62.42 3i55 h SER 85 CO 0.00 0.68 0.59 0.11 -1.14 0.00 0.00 176.83 177.07 3i55 h LYS 86 N 0.36 1.12 -0.29 3.45 1.57 -0.04 -1.82 116.57 120.92 3i55 h LYS 86 Ca 0.09 -0.07 -0.05 0.00 -1.87 0.00 0.00 60.65 58.76 3i55 h LYS 86 Cb 0.39 -0.25 -0.02 0.00 0.08 0.00 0.00 32.23 32.43 3i55 h LYS 86 CO 0.01 0.74 -0.03 0.00 -0.57 0.00 0.00 179.45 179.60 3i55 h ALA 87 N 1.46 1.42 0.00 3.86 0.00 -0.75 -2.34 119.26 122.91 3i55 h ALA 87 Ca 0.35 -0.20 -0.14 0.00 0.00 0.00 0.00 54.91 54.93 3i55 h ALA 87 Cb -0.02 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.62 3i55 h ALA 87 CO -0.10 0.41 -0.65 0.74 0.00 0.00 0.00 179.25 179.65 3i55 h PHE 88 N 0.43 0.00 0.00 0.00 -1.00 -0.50 -2.51 116.94 113.35 3i55 h PHE 88 Ca 0.09 0.00 -0.04 0.00 2.81 0.00 0.00 57.97 60.83 3i55 h PHE 88 Cb 0.33 0.00 -0.01 0.00 3.61 0.00 0.00 35.95 39.88 3i55 h PHE 88 CO 0.01 0.65 -0.19 -0.07 -1.61 0.00 0.00 178.31 177.10 3i55 h LEU 89 N 0.00 0.00 -0.04 1.54 3.38 -0.87 0.48 115.31 119.80 3i55 h LEU 89 Ca -0.01 0.00 -0.26 0.00 0.09 0.00 0.00 57.88 57.71 3i55 h LEU 89 Cb 1.17 0.00 0.02 0.00 0.09 0.00 0.00 40.66 41.94 3i55 h LEU 89 CO 0.08 0.19 -1.02 0.44 0.09 0.00 0.00 178.44 178.23 3i55 h ASP 90 N 0.00 0.84 -0.10 -0.43 3.32 -1.28 -0.85 116.42 117.92 3i55 h ASP 90 Ca -0.00 -0.67 -0.09 0.00 0.02 0.00 0.00 57.03 56.29 3i55 h ASP 90 Cb 0.47 -0.26 -0.01 0.00 0.22 0.00 0.00 39.33 39.74 3i55 h ASP 90 CO 0.02 1.47 -0.20 0.25 -1.72 0.00 0.00 179.24 179.07 3i55 h LEU 91 N 0.37 0.50 0.00 1.55 5.85 -0.81 -1.30 115.31 121.47 3i55 h LEU 91 Ca -0.12 -0.15 0.00 0.00 0.84 0.00 0.00 57.88 58.45 3i55 h LEU 91 Cb 1.67 -0.13 0.00 0.00 0.37 0.00 0.00 40.66 42.56 3i55 h LEU 91 CO 0.20 0.71 -0.22 -0.07 -0.34 0.00 0.00 178.44 178.72 3i55 h LEU 92 N 0.45 0.00 0.16 2.25 3.38 -0.04 -1.12 115.31 120.39 3i55 h LEU 92 Ca 0.07 -0.06 -0.30 0.00 0.09 0.00 0.00 57.88 57.68 3i55 h LEU 92 Cb 0.61 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.37 3i55 h LEU 92 CO 0.04 0.03 -1.37 -0.08 0.09 0.00 0.00 178.44 177.15 3i55 h GLU 93 N 0.00 0.34 -0.06 1.13 4.81 -0.60 -2.57 114.58 117.63 3i55 h GLU 93 Ca 0.00 -0.58 -0.23 0.00 -0.13 0.00 0.00 59.36 58.41 3i55 h GLU 93 Cb 0.78 0.22 0.01 0.00 0.63 0.00 0.00 28.75 30.39 3i55 h GLU 93 CO 0.00 1.26 -0.89 -0.97 -0.73 0.00 0.00 179.01 177.68 3i55 h ASN 94 N 0.09 0.77 0.47 1.04 -1.24 -1.24 -1.00 115.58 114.47 3i55 h ASN 94 Ca -0.19 -0.56 -0.02 0.00 0.71 0.00 0.00 56.30 56.23 3i55 h ASN 94 Cb 2.04 -0.23 0.00 0.00 0.73 0.00 0.00 38.32 40.86 3i55 h ASN 94 CO 0.21 1.35 -0.23 0.00 -1.29 0.00 0.00 177.43 177.48 3i55 h ALA 95 N 0.61 -1.16 0.00 1.57 0.00 -1.24 -0.10 119.26 118.94 3i55 h ALA 95 Ca -0.08 -0.14 -0.00 0.00 0.00 0.00 0.00 54.91 54.69 3i55 h ALA 95 Cb 1.52 0.26 -0.00 0.00 0.00 0.00 0.00 17.79 19.57 3i55 h ALA 95 CO 0.17 -1.12 -0.01 0.28 0.00 0.00 0.00 179.25 178.58 3i55 h VAL 96 N -0.64 0.07 0.23 0.00 2.07 -1.58 0.20 116.25 116.61 3i55 h VAL 96 Ca -0.06 -0.10 -0.01 0.00 0.82 0.00 0.00 66.70 67.35 3i55 h VAL 96 Cb 0.49 1.09 0.00 0.00 -1.52 0.00 0.00 31.29 31.35 3i55 h VAL 96 CO 0.10 0.01 -0.11 1.23 0.02 0.00 0.00 177.57 178.82 3i55 h GLY 97 N 0.33 -0.32 0.39 2.17 0.00 -0.58 -1.86 103.07 103.19 3i55 h GLY 97 Ca -0.00 0.12 0.11 0.00 0.00 0.00 0.00 47.33 47.56 3i55 h GLY 97 CO 0.00 -0.12 0.39 3.43 0.00 0.00 0.00 176.54 180.24 3i55 h ASN 98 N -0.35 0.50 -0.37 0.19 -0.26 -0.62 -2.48 115.58 112.19 3i55 h ASN 98 Ca -0.03 0.07 0.05 0.00 -0.56 0.00 0.00 56.30 55.83 3i55 h ASN 98 Cb 0.24 -0.01 -0.08 0.00 -1.06 0.00 0.00 38.32 37.40 3i55 h ASN 98 CO 0.05 0.26 -0.53 0.00 -1.06 0.00 0.00 177.43 176.15 3i55 h ALA 99 N 1.48 -0.73 -0.23 -0.83 0.00 -0.56 -1.40 119.26 117.00 3i55 h ALA 99 Ca 0.39 0.00 -0.02 0.00 0.00 0.00 0.00 54.91 55.29 3i55 h ALA 99 Cb 0.46 1.06 -0.01 0.00 0.00 0.00 0.00 17.79 19.31 3i55 h ALA 99 CO -0.30 -1.02 0.08 -0.44 0.00 0.00 0.00 179.25 177.56 3i55 h ASP 100 N -0.41 0.32 -0.94 0.00 3.32 -1.05 -1.97 116.42 115.69 3i55 h ASP 100 Ca 0.08 -0.19 0.26 0.00 0.02 0.00 0.00 57.03 57.20 3i55 h ASP 100 Cb 0.61 -0.08 -0.05 0.00 0.22 0.00 0.00 39.33 40.03 3i55 h ASP 100 CO -0.57 0.43 0.66 -0.74 -1.72 0.00 0.00 179.24 177.30 3i55 h HIS 101 N 0.20 0.15 -0.04 4.55 2.76 -1.07 2.13 115.15 123.84 3i55 h HIS 101 Ca 0.07 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.25 3i55 h HIS 101 Cb 0.22 -0.04 0.00 0.00 1.55 0.00 0.00 27.41 29.13 3i55 h HIS 101 CO -0.00 0.03 0.00 1.04 -1.30 0.00 0.00 177.93 177.70 3i55 n GLN 102 N -4.33 1.22 -1.39 5.26 6.02 -0.56 -4.87 117.38 118.73 3i55 n GLN 102 Ca 0.20 -0.33 0.00 0.00 -0.01 0.00 0.00 57.00 56.86 3i55 n GLN 102 Cb 0.94 -1.35 0.00 0.00 1.02 0.00 0.00 30.24 30.85 3i55 n GLN 102 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 3i55 n GLY 103 N 0.92 0.70 3.95 1.08 0.00 0.72 -5.07 105.19 107.48 3i55 n GLY 103 Ca 0.16 -0.72 -0.22 0.00 0.00 0.00 0.00 46.02 45.24 3i55 n GLY 103 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 3i55 n PHE 104 N -3.20 -1.68 -3.52 1.61 3.01 -0.78 -4.99 117.46 107.91 3i55 n PHE 104 Ca 0.00 -2.23 -0.37 0.00 1.01 0.00 0.00 57.45 55.86 3i55 n PHE 104 Cb 0.31 -0.53 -0.05 0.00 -0.01 0.00 0.00 39.48 39.20 3i55 n PHE 104 CO 0.00 0.00 0.00 -3.47 1.01 0.00 0.00 176.76 174.30 3i55 n ASP 105 N -2.15 4.55 0.00 4.37 2.03 -1.26 -4.28 116.55 119.81 3i55 n ASP 105 Ca 0.10 -3.18 0.00 0.00 0.52 0.00 0.00 54.79 52.23 3i55 n ASP 105 Cb 0.62 -1.07 0.00 0.00 -0.72 0.00 0.00 41.12 39.95 3i55 n ASP 105 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 3i55 n GLY 106 N 2.09 -2.88 0.33 0.27 0.00 -1.26 -2.24 105.19 101.49 3i55 n GLY 106 Ca 0.23 0.59 0.21 0.00 0.00 0.00 0.00 46.02 47.05 3i55 n GLY 106 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 3i55 h GLU 107 N 0.00 0.02 0.00 1.61 5.08 -1.94 0.53 114.58 119.88 3i55 h GLU 107 Ca 0.00 -0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 3i55 h GLU 107 Cb 0.00 -0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 3i55 h GLU 107 CO 0.00 0.01 0.00 0.00 -1.00 0.00 0.00 179.01 178.02 3i55 n ALA 108 N -2.81 2.56 -1.70 3.43 0.00 -0.95 -1.36 120.51 119.68 3i55 n ALA 108 Ca 0.28 -0.18 -0.32 0.00 0.00 0.00 0.00 53.44 53.22 3i55 n ALA 108 Cb 0.94 -1.46 0.00 0.00 0.00 0.00 0.00 19.45 18.94 3i55 n ALA 108 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.50 175.86 3i55 s MET 109 N -2.00 3.43 -0.01 0.00 -1.94 0.18 -4.67 119.30 114.29 3i55 s MET 109 Ca 0.42 1.11 -0.12 0.00 -1.71 0.00 0.00 55.69 55.38 3i55 s MET 109 Cb 0.19 -2.05 -0.05 0.00 2.01 0.00 0.00 34.83 34.93 3i55 s MET 109 CO 0.33 -0.71 0.36 0.99 -0.01 0.00 0.00 175.02 175.97 3i55 s THR 110 N -2.58 5.13 -0.79 2.05 2.01 -0.78 0.01 115.64 120.70 3i55 s THR 110 Ca 0.62 0.66 -0.26 0.00 0.31 0.00 0.00 61.69 63.02 3i55 s THR 110 Cb -0.14 -3.64 0.02 0.00 0.01 0.00 0.00 72.50 68.74 3i55 s THR 110 CO 0.38 0.54 1.48 -0.63 -0.69 0.00 0.00 174.62 175.71 3i55 s ILE 111 N -1.12 3.67 0.08 1.82 1.01 -0.64 -1.05 121.20 124.97 3i55 s ILE 111 Ca 0.23 0.06 -0.14 0.00 0.00 0.00 0.00 60.65 60.80 3i55 s ILE 111 Cb -0.15 -4.69 -0.19 0.00 0.01 0.00 0.00 42.46 37.44 3i55 s ILE 111 CO 0.12 -1.63 1.25 0.50 0.00 0.00 0.00 174.94 175.19 3i55 h LYS 112 N 11.02 0.72 -2.54 2.79 3.64 -0.82 -2.17 116.57 129.21 3i55 h LYS 112 Ca -0.14 -0.65 -0.09 0.00 -1.27 0.00 0.00 60.65 58.49 3i55 h LYS 112 Cb 1.06 0.15 -0.24 0.00 -0.41 0.00 0.00 32.23 32.79 3i55 h LYS 112 CO 1.29 1.25 -0.20 -1.58 -2.27 0.00 0.00 179.45 177.95 3i55 s HIS 113 N -3.59 -0.62 -0.24 1.91 5.04 -1.02 -4.84 115.29 111.93 3i55 s HIS 113 Ca -0.11 1.39 -0.04 0.00 -1.54 0.00 0.00 55.06 54.75 3i55 s HIS 113 Cb 0.07 0.27 0.13 0.00 0.04 0.00 0.00 32.58 33.09 3i55 s HIS 113 CO 0.90 -0.33 0.44 0.54 -2.34 0.00 0.00 174.74 173.95 3i55 s VAL 114 N 0.92 -0.70 0.07 0.89 0.11 -1.26 0.59 120.40 121.02 3i55 s VAL 114 Ca -0.05 0.03 0.02 0.00 -2.93 0.00 0.00 61.98 59.05 3i55 s VAL 114 Cb -0.06 -0.80 -0.03 0.00 -1.53 0.00 0.00 36.38 33.96 3i55 s VAL 114 CO -0.08 -0.03 -0.08 0.00 -3.33 0.00 0.00 175.10 171.58 3i55 s ALA 115 N 2.64 0.82 0.03 1.54 0.00 -1.05 -4.62 121.76 121.12 3i55 s ALA 115 Ca 0.08 -1.03 0.06 0.00 0.00 0.00 0.00 51.96 51.06 3i55 s ALA 115 Cb -0.14 0.07 -0.03 0.00 0.00 0.00 0.00 23.12 23.02 3i55 s ALA 115 CO -0.16 -0.08 -0.14 0.00 0.00 0.00 0.00 175.76 175.38 3i55 s ALA 116 N -2.26 2.75 -0.03 0.00 0.00 -1.26 -1.47 121.76 119.49 3i55 s ALA 116 Ca -0.00 -1.14 0.01 0.00 0.00 0.00 0.00 51.96 50.83 3i55 s ALA 116 Cb -0.04 -0.87 0.02 0.00 0.00 0.00 0.00 23.12 22.23 3i55 s ALA 116 CO -0.01 0.59 -0.01 -1.01 0.00 0.00 0.00 175.76 175.31 3i55 s HIS 117 N -0.96 0.38 -0.89 0.00 3.76 -0.35 -4.96 115.29 112.27 3i55 s HIS 117 Ca 0.16 -0.04 -0.25 0.00 -0.15 0.00 0.00 55.06 54.78 3i55 s HIS 117 Cb -0.11 -0.41 0.03 0.00 1.11 0.00 0.00 32.58 33.21 3i55 s HIS 117 CO 0.06 -0.11 1.45 0.21 -0.85 0.00 0.00 174.74 175.50 3i55 s LYS 118 N 0.79 3.32 0.38 1.40 2.20 -1.26 -2.05 119.74 124.52 3i55 s LYS 118 Ca -0.08 -0.66 0.28 0.00 -0.36 0.00 0.00 55.97 55.14 3i55 s LYS 118 Cb -0.12 -4.88 1.07 0.00 -1.51 0.00 0.00 37.83 32.39 3i55 s LYS 118 CO -0.01 -2.31 1.82 -0.24 -0.36 0.00 0.00 175.35 174.25 3i55 h VAL 119 N 6.58 0.00 0.00 4.02 3.04 -1.68 -3.48 116.25 124.72 3i55 h VAL 119 Ca 0.00 -0.41 0.00 0.00 -1.01 0.00 0.00 66.70 65.28 3i55 h VAL 119 Cb 1.03 1.29 0.00 0.00 -2.01 0.00 0.00 31.29 31.60 3i55 h VAL 119 CO 1.35 0.00 0.00 0.61 -1.01 0.00 0.00 177.57 178.52 3i55 n GLY 120 N 0.21 -0.67 3.44 3.17 0.00 -1.07 -4.74 105.19 105.53 3i55 n GLY 120 Ca 0.02 -0.75 0.00 0.00 0.00 0.00 0.00 46.02 45.29 3i55 n GLY 120 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3i55 s GLU 121 N -0.49 0.56 0.11 1.61 2.12 -1.26 -1.78 118.70 119.57 3i55 s GLU 121 Ca 0.00 1.26 -0.31 0.00 0.36 0.00 0.00 54.97 56.29 3i55 s GLU 121 Cb 0.00 0.71 -0.07 0.00 0.26 0.00 0.00 34.13 35.03 3i55 s GLU 121 CO 0.00 -0.35 1.25 -1.14 -0.54 0.00 0.00 175.26 174.48 3i55 s GLN 122 N 2.86 4.42 0.19 4.30 0.74 0.17 -4.87 119.66 127.47 3i55 s GLN 122 Ca 0.04 1.89 -0.06 0.00 0.05 0.00 0.00 55.36 57.27 3i55 s GLN 122 Cb -0.13 -3.29 -0.06 0.00 1.10 0.00 0.00 33.01 30.63 3i55 s GLN 122 CO -0.19 -0.26 0.46 -0.65 -0.55 0.00 0.00 175.29 174.10 3i55 s GLN 123 N 0.66 3.68 0.13 1.67 -0.21 -1.26 -0.28 119.66 124.05 3i55 s GLN 123 Ca 0.58 0.04 -0.14 0.00 0.02 0.00 0.00 55.36 55.87 3i55 s GLN 123 Cb -0.32 -2.75 0.02 0.00 1.00 0.00 0.00 33.01 30.95 3i55 s GLN 123 CO 0.32 0.38 0.35 0.20 -2.12 0.00 0.00 175.29 174.43 3i55 s GLY 124 N -2.51 -0.09 -0.01 3.09 0.00 -1.15 -4.89 107.32 101.77 3i55 s GLY 124 Ca 0.44 -0.29 0.03 0.00 0.00 0.00 0.00 44.72 44.90 3i55 s GLY 124 CO 0.24 -0.47 -0.11 -1.60 0.00 0.00 0.00 173.10 171.16 3i55 s ARG 125 N -3.84 0.92 -0.11 2.90 6.06 -1.26 -1.02 118.95 122.60 3i55 s ARG 125 Ca 0.06 -0.40 0.01 0.00 -2.50 0.00 0.00 55.73 52.90 3i55 s ARG 125 Cb 0.02 -0.89 0.02 0.00 0.06 0.00 0.00 34.95 34.16 3i55 s ARG 125 CO -0.09 0.24 -0.14 0.21 -2.50 0.00 0.00 175.30 173.02 3i55 s LYS 126 N -0.24 2.06 0.32 5.12 2.47 -0.47 -4.84 119.74 124.15 3i55 s LYS 126 Ca 0.04 -0.49 -0.29 0.00 -1.56 0.00 0.00 55.97 53.67 3i55 s LYS 126 Cb -0.05 -1.81 -0.10 0.00 -1.46 0.00 0.00 37.83 34.41 3i55 s LYS 126 CO -0.00 -0.11 1.37 -2.14 0.16 0.00 0.00 175.35 174.63 3i55 s PRO 127 N 1.13 4.29 0.44 4.03 0.02 -1.26 -1.00 135.00 142.65 3i55 s PRO 127 Ca -0.04 2.29 0.03 0.00 0.02 0.00 0.00 61.00 63.30 3i55 s PRO 127 Cb -0.14 -3.07 -0.02 0.00 0.02 0.00 0.00 34.50 31.29 3i55 s PRO 127 CO -0.03 -0.30 0.08 1.03 -0.33 0.00 0.00 177.00 177.44 3i55 s ARG 128 N -1.45 2.01 0.98 5.54 1.81 0.27 -4.89 118.95 123.21 3i55 s ARG 128 Ca 0.52 -2.24 -0.12 0.00 -1.72 0.00 0.00 55.73 52.18 3i55 s ARG 128 Cb -0.41 -0.96 0.18 0.00 -0.45 0.00 0.00 34.95 33.30 3i55 s ARG 128 CO 0.52 -0.41 1.08 0.00 -0.68 0.00 0.00 175.30 175.81 3i55 s ALA 129 N -3.09 0.97 -1.69 2.13 0.00 -1.26 -3.60 121.76 115.22 3i55 s ALA 129 Ca 0.19 -0.04 0.00 0.00 0.00 0.00 0.00 51.96 52.11 3i55 s ALA 129 Cb 0.03 -3.23 0.00 0.00 0.00 0.00 0.00 23.12 19.92 3i55 s ALA 129 CO 0.11 -2.83 0.00 -1.33 0.00 0.00 0.00 175.76 171.71 3i55 n MET 130 N -4.22 -1.35 -2.87 0.00 2.81 -1.26 -3.10 117.12 107.13 3i55 n MET 130 Ca 0.06 0.98 -0.17 0.00 -1.81 0.00 0.00 57.70 56.77 3i55 n MET 130 Cb 0.55 -5.37 0.03 0.00 -0.71 0.00 0.00 33.22 27.71 3i55 n MET 130 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 3i55 n GLY 131 N -0.91 -0.21 3.47 3.03 0.00 -1.25 -5.02 105.19 104.30 3i55 n GLY 131 Ca -0.20 -0.09 -0.24 0.00 0.00 0.00 0.00 46.02 45.49 3i55 n GLY 131 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 3i55 s ARG 132 N -5.46 1.68 0.00 1.61 3.52 -1.18 -5.00 118.95 114.13 3i55 s ARG 132 Ca 0.25 -1.78 0.01 0.00 -0.13 0.00 0.00 55.73 54.08 3i55 s ARG 132 Cb -0.11 -1.75 -0.01 0.00 -1.56 0.00 0.00 34.95 31.52 3i55 s ARG 132 CO 0.31 0.31 -0.05 0.00 -0.81 0.00 0.00 175.30 175.06 3i55 s ALA 133 N -2.53 0.39 0.11 6.12 0.00 -1.26 0.97 121.76 125.55 3i55 s ALA 133 Ca 0.30 -0.29 0.07 0.00 0.00 0.00 0.00 51.96 52.04 3i55 s ALA 133 Cb -0.04 -0.06 -0.03 0.00 0.00 0.00 0.00 23.12 22.98 3i55 s ALA 133 CO 0.15 0.06 -0.17 -1.54 0.00 0.00 0.00 175.76 174.26 3i55 s SER 134 N -0.38 2.18 0.49 0.00 1.04 -0.17 -4.89 113.70 111.96 3i55 s SER 134 Ca -0.01 -0.72 -0.19 0.00 0.48 0.00 0.00 55.95 55.51 3i55 s SER 134 Cb -0.03 -0.10 -0.13 0.00 0.10 0.00 0.00 66.02 65.86 3i55 s SER 134 CO -0.00 -0.04 0.22 0.00 0.98 0.00 0.00 173.24 174.39 3i55 n ALA 135 N 0.90 -2.24 -2.85 5.32 0.00 -1.26 -1.37 120.51 119.01 3i55 n ALA 135 Ca -0.18 0.03 -0.11 0.00 0.00 0.00 0.00 53.44 53.18 3i55 n ALA 135 Cb 0.55 -1.60 0.02 0.00 0.00 0.00 0.00 19.45 18.42 3i55 n ALA 135 CO 0.00 0.00 0.00 1.87 0.00 0.00 0.00 177.50 179.37 3i55 n TRP 136 N -1.34 -2.81 -3.36 0.00 -0.00 -0.19 -4.64 117.44 105.10 3i55 n TRP 136 Ca 0.10 -2.07 -0.22 0.00 -0.00 0.00 0.00 57.50 55.31 3i55 n TRP 136 Cb 0.44 1.18 -0.00 0.00 -0.00 0.00 0.00 31.31 32.93 3i55 n TRP 136 CO 0.00 0.00 0.00 -0.80 -0.00 0.00 0.00 177.69 176.89 3i55 s ASN 137 N -1.22 6.04 -0.13 5.87 0.01 -1.26 -2.93 114.94 121.32 3i55 s ASN 137 Ca 0.32 0.14 0.02 0.00 -0.71 0.00 0.00 52.86 52.63 3i55 s ASN 137 Cb 0.18 -1.59 -0.00 0.00 0.41 0.00 0.00 41.25 40.25 3i55 s ASN 137 CO -0.20 -0.44 -0.19 -0.44 -1.51 0.00 0.00 177.10 174.32 3i55 s SER 138 N -4.13 3.47 0.37 -1.22 0.01 0.61 -4.95 113.70 107.87 3i55 s SER 138 Ca 0.43 -0.49 -0.26 0.00 1.31 0.00 0.00 55.95 56.94 3i55 s SER 138 Cb -0.10 -1.51 -0.09 0.00 0.21 0.00 0.00 66.02 64.54 3i55 s SER 138 CO 0.34 0.12 1.19 -2.84 0.41 0.00 0.00 173.24 172.47 3i55 s PRO 139 N 0.57 4.17 -0.20 12.44 0.02 -1.26 0.42 135.00 151.16 3i55 s PRO 139 Ca -0.11 1.92 -0.03 0.00 0.02 0.00 0.00 61.00 62.81 3i55 s PRO 139 Cb -0.16 -2.82 -0.00 0.00 0.02 0.00 0.00 34.50 31.54 3i55 s PRO 139 CO 0.04 -0.24 -0.08 -0.65 -0.33 0.00 0.00 177.00 175.74 3i55 s GLN 140 N -2.10 3.32 -0.02 5.54 -0.21 -0.73 -3.36 119.66 122.10 3i55 s GLN 140 Ca 0.54 -0.66 0.05 0.00 0.02 0.00 0.00 55.36 55.31 3i55 s GLN 140 Cb -0.33 -2.89 -0.03 0.00 1.00 0.00 0.00 33.01 30.77 3i55 s GLN 140 CO 0.42 -0.14 -0.16 0.08 -2.12 0.00 0.00 175.29 173.37 3i55 s VAL 141 N 1.28 2.89 0.14 1.09 1.01 0.41 -1.76 120.40 125.46 3i55 s VAL 141 Ca 0.03 -0.90 0.11 0.00 0.00 0.00 0.00 61.98 61.22 3i55 s VAL 141 Cb -0.14 -2.15 -0.04 0.00 0.00 0.00 0.00 36.38 34.05 3i55 s VAL 141 CO -0.04 0.51 -0.24 -1.81 0.00 0.00 0.00 175.10 173.52 3i55 s ASP 142 N -0.94 3.47 -0.23 3.32 1.11 -0.87 0.17 116.67 122.69 3i55 s ASP 142 Ca 0.12 -0.73 -0.13 0.00 0.18 0.00 0.00 52.55 51.99 3i55 s ASP 142 Cb -0.11 -0.30 0.07 0.00 1.07 0.00 0.00 42.92 43.66 3i55 s ASP 142 CO 0.02 0.17 0.57 0.54 1.18 0.00 0.00 175.17 177.65 3i55 s VAL 143 N -1.22 -0.05 0.28 -1.27 0.11 -0.77 -1.21 120.40 116.27 3i55 s VAL 143 Ca 0.16 0.04 0.03 0.00 -2.93 0.00 0.00 61.98 59.28 3i55 s VAL 143 Cb -0.10 -0.84 -0.03 0.00 -1.53 0.00 0.00 36.38 33.89 3i55 s VAL 143 CO 0.08 0.02 0.44 -1.83 -3.33 0.00 0.00 175.10 170.48 3i55 s GLU 144 N 1.60 3.46 -0.21 1.54 -1.05 -0.54 -1.12 118.70 122.39 3i55 s GLU 144 Ca -0.10 -0.55 -0.15 0.00 -0.15 0.00 0.00 54.97 54.03 3i55 s GLU 144 Cb -0.07 -2.79 0.06 0.00 -0.44 0.00 0.00 34.13 30.90 3i55 s GLU 144 CO -0.17 0.31 0.53 -1.17 0.95 0.00 0.00 175.26 175.70 3i55 s LEU 145 N -4.08 -0.26 -0.14 1.83 2.96 -0.61 -2.53 118.68 115.85 3i55 s LEU 145 Ca 0.37 1.11 -0.00 0.00 -0.22 0.00 0.00 54.13 55.39 3i55 s LEU 145 Cb -0.09 1.80 0.03 0.00 0.50 0.00 0.00 46.19 48.42 3i55 s LEU 145 CO 0.32 -0.20 -0.07 -0.63 -1.32 0.00 0.00 176.35 174.45 3i55 s ILE 146 N 0.96 1.06 -0.15 6.68 1.01 0.20 -1.62 121.20 129.34 3i55 s ILE 146 Ca -0.05 -0.43 -0.11 0.00 0.00 0.00 0.00 60.65 60.05 3i55 s ILE 146 Cb -0.06 -1.15 -0.05 0.00 0.01 0.00 0.00 42.46 41.22 3i55 s ILE 146 CO -0.08 0.27 0.22 -0.76 0.00 0.00 0.00 174.94 174.58 3i55 s LEU 147 N 1.68 4.28 -0.04 2.97 1.43 0.21 -0.08 118.68 129.14 3i55 s LEU 147 Ca 0.03 0.45 0.04 0.00 -1.03 0.00 0.00 54.13 53.62 3i55 s LEU 147 Cb -0.14 -2.24 -0.00 0.00 0.03 0.00 0.00 46.19 43.84 3i55 s LEU 147 CO -0.08 0.21 -0.16 -0.70 0.23 0.00 0.00 176.35 175.85 3i55 s GLU 148 N 0.00 1.63 0.22 1.70 2.12 -0.22 -0.95 118.70 123.21 3i55 s GLU 148 Ca 0.14 -0.55 -0.32 0.00 0.36 0.00 0.00 54.97 54.61 3i55 s GLU 148 Cb -0.12 -1.43 -0.14 0.00 0.26 0.00 0.00 34.13 32.70 3i55 s GLU 148 CO 0.03 0.21 1.36 0.39 -0.54 0.00 0.00 175.26 176.72 3i55 n GLU 149 N 3.19 1.86 0.00 4.30 1.02 -1.18 -1.86 120.64 127.97 3i55 n GLU 149 Ca -0.18 0.66 0.07 0.00 -0.02 0.00 0.00 57.16 57.69 3i55 n GLU 149 Cb 0.53 -2.29 0.41 0.00 -0.02 0.00 0.00 31.44 30.07 3i55 n GLU 149 CO 0.00 0.00 0.00 -0.35 1.18 0.00 0.00 177.13 177.96