#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3h42 s ALA 62 N 0.00 3.40 0.20 1.79 0.00 -1.26 -4.98 121.76 120.92 3h42 s ALA 62 Ca 0.00 0.88 0.07 0.00 0.00 0.00 0.00 51.96 52.91 3h42 s ALA 62 Cb 0.00 -3.42 -0.04 0.00 0.00 0.00 0.00 23.12 19.66 3h42 s ALA 62 CO 0.00 -0.37 0.08 0.95 0.00 0.00 0.00 175.76 176.42 3h42 s THR 63 N 0.42 4.06 -0.08 0.00 -4.23 -1.20 -4.97 115.64 109.63 3h42 s THR 63 Ca 0.55 -1.38 -0.02 0.00 -1.18 0.00 0.00 61.69 59.66 3h42 s THR 63 Cb -0.31 -3.10 -0.03 0.00 1.34 0.00 0.00 72.50 70.40 3h42 s THR 63 CO 0.33 -0.19 -0.00 0.12 -0.54 0.00 0.00 174.62 174.33 3h42 s PHE 64 N -1.90 3.14 0.04 3.99 5.36 -1.26 -1.33 117.98 126.02 3h42 s PHE 64 Ca 0.30 0.18 0.04 0.00 -0.96 0.00 0.00 56.93 56.49 3h42 s PHE 64 Cb -0.09 -1.78 -0.02 0.00 -0.34 0.00 0.00 43.02 40.79 3h42 s PHE 64 CO 0.21 0.46 -0.12 -1.01 -1.46 0.00 0.00 175.22 173.30 3h42 s HIS 65 N -0.87 1.07 0.11 10.12 3.76 -0.08 -4.97 115.29 124.43 3h42 s HIS 65 Ca 0.13 -0.36 -0.10 0.00 -0.15 0.00 0.00 55.06 54.58 3h42 s HIS 65 Cb -0.11 -0.63 0.00 0.00 1.11 0.00 0.00 32.58 32.94 3h42 s HIS 65 CO 0.02 0.01 0.24 -0.98 -0.85 0.00 0.00 174.74 173.19 3h42 s ARG 66 N -1.16 0.96 0.25 1.40 1.70 -1.26 -1.18 118.95 119.66 3h42 s ARG 66 Ca -0.01 -0.98 -0.30 0.00 -0.47 0.00 0.00 55.73 53.97 3h42 s ARG 66 Cb -0.08 0.37 -0.11 0.00 -0.57 0.00 0.00 34.95 34.56 3h42 s ARG 66 CO 0.01 -0.33 1.56 0.00 -1.08 0.00 0.00 175.30 175.46 3h42 h ALA 68 N 5.47 1.28 -1.69 0.00 0.00 -2.00 -3.40 119.26 118.92 3h42 h ALA 68 Ca -0.45 -0.24 -0.62 0.00 0.00 0.00 0.00 54.91 53.59 3h42 h ALA 68 Cb 1.21 -0.04 -0.14 0.00 0.00 0.00 0.00 17.79 18.82 3h42 h ALA 68 CO 0.83 0.33 0.55 0.15 0.00 0.00 0.00 179.25 181.11 3h42 s LYS 69 N -4.09 3.16 0.26 0.00 -0.14 -1.26 -4.93 119.74 112.73 3h42 s LYS 69 Ca -0.02 -0.70 -0.03 0.00 -1.36 0.00 0.00 55.97 53.86 3h42 s LYS 69 Cb 0.13 -4.19 0.42 0.00 -1.68 0.00 0.00 37.83 32.51 3h42 s LYS 69 CO 0.66 -1.75 1.84 0.22 -0.76 0.00 0.00 175.35 175.57 3h42 h ASP 70 N 9.52 0.83 0.54 2.83 3.58 -2.00 -0.30 116.42 131.42 3h42 h ASP 70 Ca -0.28 0.03 0.00 0.00 0.42 0.00 0.00 57.03 57.20 3h42 h ASP 70 Cb 1.07 -0.13 0.00 0.00 1.72 0.00 0.00 39.33 41.99 3h42 h ASP 70 CO 1.16 0.49 0.00 -0.81 -2.88 0.00 0.00 179.24 177.20 3h42 n PRO 71 N -4.65 0.02 0.00 0.28 -0.04 -1.26 -2.16 135.00 127.19 3h42 n PRO 71 Ca 0.15 0.26 0.12 0.00 -0.04 0.00 0.00 63.50 63.99 3h42 n PRO 71 Cb 0.26 -1.54 0.22 0.00 -0.04 0.00 0.00 33.50 32.39 3h42 n PRO 71 CO 0.00 0.00 0.00 0.91 -0.04 0.00 0.00 175.50 176.37 3h42 n TRP 72 N -1.58 0.00 -2.20 0.54 8.01 -0.13 -4.94 117.44 117.14 3h42 n TRP 72 Ca 0.03 0.00 -0.39 0.00 -1.31 0.00 0.00 57.50 55.83 3h42 n TRP 72 Cb 0.18 -0.04 -0.02 0.00 -2.01 0.00 0.00 31.31 29.42 3h42 n TRP 72 CO 0.00 0.00 0.00 1.03 -1.01 0.00 0.00 177.69 177.71 3h42 s ARG 73 N -2.35 4.10 -0.58 -0.99 0.52 -0.92 -1.02 118.95 117.72 3h42 s ARG 73 Ca 0.25 1.99 0.06 0.00 -0.52 0.00 0.00 55.73 57.51 3h42 s ARG 73 Cb 0.19 -2.79 0.23 0.00 0.52 0.00 0.00 34.95 33.11 3h42 s ARG 73 CO 0.48 -0.33 0.63 1.28 0.02 0.00 0.00 175.30 177.39 3h42 n LEU 74 N 0.26 2.53 -4.73 2.53 4.77 -0.48 -4.85 117.00 117.03 3h42 n LEU 74 Ca 0.03 -5.17 -0.35 0.00 -0.03 0.00 0.00 56.01 50.50 3h42 n LEU 74 Cb 0.45 -0.29 0.08 0.00 -2.33 0.00 0.00 43.42 41.33 3h42 n LEU 74 CO 0.54 2.01 0.83 -2.16 -1.33 0.00 0.00 177.39 177.27 3h42 s PRO 75 N -1.87 2.35 0.00 3.23 0.04 -1.26 -3.51 135.00 133.97 3h42 s PRO 75 Ca 0.36 1.84 0.00 0.00 0.04 0.00 0.00 61.00 63.25 3h42 s PRO 75 Cb 0.12 -1.85 0.00 0.00 0.04 0.00 0.00 34.50 32.81 3h42 s PRO 75 CO -0.07 -1.70 0.00 0.41 0.04 0.00 0.00 177.00 175.68 3h42 n GLY 76 N 0.53 0.85 3.02 0.56 0.00 -1.26 -5.03 105.19 103.86 3h42 n GLY 76 Ca 0.14 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.96 3h42 n GLY 76 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3h42 s THR 77 N -2.20 0.82 0.00 2.61 2.01 -1.23 -1.33 115.64 116.32 3h42 s THR 77 Ca 0.00 -0.39 0.01 0.00 0.31 0.00 0.00 61.69 61.61 3h42 s THR 77 Cb 0.00 -0.72 -0.00 0.00 0.01 0.00 0.00 72.50 71.78 3h42 s THR 77 CO 0.00 0.25 -0.02 -0.31 -0.69 0.00 0.00 174.62 173.85 3h42 s TYR 78 N 0.10 0.18 -0.29 4.92 1.51 -0.38 -0.58 117.35 122.81 3h42 s TYR 78 Ca -0.02 -0.09 -0.13 0.00 -1.01 0.00 0.00 57.07 55.82 3h42 s TYR 78 Cb -0.08 -0.12 -0.04 0.00 -0.11 0.00 0.00 41.96 41.62 3h42 s TYR 78 CO 0.00 -0.02 0.29 0.08 -1.11 0.00 0.00 175.55 174.79 3h42 s VAL 79 N -0.22 5.23 -0.40 0.71 1.01 0.52 -1.07 120.40 126.19 3h42 s VAL 79 Ca -0.01 0.26 -0.17 0.00 0.00 0.00 0.00 61.98 62.05 3h42 s VAL 79 Cb -0.02 -3.66 0.01 0.00 0.00 0.00 0.00 36.38 32.71 3h42 s VAL 79 CO -0.00 0.13 0.44 -0.69 0.00 0.00 0.00 175.10 174.98 3h42 s VAL 80 N 1.92 5.08 -0.22 2.92 1.01 0.10 -0.70 120.40 130.50 3h42 s VAL 80 Ca 0.11 -0.16 -0.12 0.00 0.00 0.00 0.00 61.98 61.80 3h42 s VAL 80 Cb -0.16 -4.00 -0.05 0.00 0.00 0.00 0.00 36.38 32.17 3h42 s VAL 80 CO 0.11 -0.34 0.25 -0.69 0.00 0.00 0.00 175.10 174.42 3h42 s VAL 81 N 2.19 5.30 0.32 2.92 1.01 0.13 -1.81 120.40 130.47 3h42 s VAL 81 Ca 0.13 0.38 0.00 0.00 0.00 0.00 0.00 61.98 62.49 3h42 s VAL 81 Cb -0.17 -3.58 -0.04 0.00 0.00 0.00 0.00 36.38 32.60 3h42 s VAL 81 CO 0.14 0.32 0.52 -0.76 0.00 0.00 0.00 175.10 175.32 3h42 s LEU 82 N 1.09 4.06 0.53 3.92 1.43 -0.17 -0.66 118.68 128.89 3h42 s LEU 82 Ca 0.12 0.45 -0.21 0.00 -1.03 0.00 0.00 54.13 53.46 3h42 s LEU 82 Cb -0.14 -3.30 -0.07 0.00 0.03 0.00 0.00 46.19 42.72 3h42 s LEU 82 CO 0.05 -0.24 1.06 0.29 0.23 0.00 0.00 176.35 177.74 3h42 n LYS 83 N -1.55 1.22 -1.97 1.70 5.02 0.21 -4.58 118.16 118.20 3h42 n LYS 83 Ca -0.05 0.45 -0.34 0.00 -2.02 0.00 0.00 58.31 56.35 3h42 n LYS 83 Cb 0.56 -2.21 0.03 0.00 -0.02 0.00 0.00 35.03 33.38 3h42 n LYS 83 CO 0.00 0.00 0.00 -1.83 -0.52 0.00 0.00 177.40 175.05 3h42 s GLU 84 N -2.54 3.00 0.00 1.97 -1.05 -1.26 -2.48 118.70 116.34 3h42 s GLU 84 Ca 0.71 1.57 0.00 0.00 -0.15 0.00 0.00 54.97 57.10 3h42 s GLU 84 Cb -0.46 -1.96 0.00 0.00 -0.44 0.00 0.00 34.13 31.27 3h42 s GLU 84 CO 0.51 -1.12 0.00 0.39 0.95 0.00 0.00 175.26 175.99 3h42 n GLU 85 N -1.87 0.00 -1.91 -4.83 1.02 -1.26 -5.02 120.64 106.77 3h42 n GLU 85 Ca 0.12 0.00 -0.42 0.00 -0.02 0.00 0.00 57.16 56.84 3h42 n GLU 85 Cb 0.51 -1.58 -0.03 0.00 -0.02 0.00 0.00 31.44 30.32 3h42 n GLU 85 CO 0.00 0.00 0.00 0.99 1.18 0.00 0.00 177.13 179.30 3h42 s THR 86 N -3.17 2.51 0.50 2.62 2.01 -1.03 -5.00 115.64 114.09 3h42 s THR 86 Ca 0.00 0.39 -0.06 0.00 0.31 0.00 0.00 61.69 62.33 3h42 s THR 86 Cb 0.00 -3.25 -0.03 0.00 0.01 0.00 0.00 72.50 69.23 3h42 s THR 86 CO 0.00 0.04 0.81 -1.00 -0.69 0.00 0.00 174.62 173.78 3h42 s HIS 87 N 0.82 3.54 0.22 4.92 3.76 -1.26 -4.84 115.29 122.46 3h42 s HIS 87 Ca 0.68 0.83 -0.08 0.00 -0.15 0.00 0.00 55.06 56.35 3h42 s HIS 87 Cb -0.44 -2.37 0.34 0.00 1.11 0.00 0.00 32.58 31.22 3h42 s HIS 87 CO 0.35 -0.36 1.74 1.25 -0.85 0.00 0.00 174.74 176.88 3h42 h LEU 88 N 0.15 0.26 -1.62 0.89 5.85 -1.94 -0.49 115.31 118.40 3h42 h LEU 88 Ca -0.47 0.09 -0.04 0.00 0.84 0.00 0.00 57.88 58.30 3h42 h LEU 88 Cb 1.21 0.06 -0.01 0.00 0.37 0.00 0.00 40.66 42.29 3h42 h LEU 88 CO 0.62 0.14 -0.21 0.77 -0.34 0.00 0.00 178.44 179.41 3h42 h SER 89 N 0.44 0.00 -0.12 1.25 4.64 -1.99 0.11 113.55 117.88 3h42 h SER 89 Ca 0.34 0.00 -0.15 0.00 -0.47 0.00 0.00 61.79 61.51 3h42 h SER 89 Cb 0.45 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 62.55 3h42 h SER 89 CO -0.34 0.21 -0.53 1.56 -0.87 0.00 0.00 176.83 176.87 3h42 h GLN 90 N 0.00 0.57 -0.54 4.77 4.20 -1.50 -1.82 115.11 120.79 3h42 h GLN 90 Ca -0.00 -0.45 -0.02 0.00 0.06 0.00 0.00 58.65 58.24 3h42 h GLN 90 Cb 0.43 0.09 -0.03 0.00 0.30 0.00 0.00 27.48 28.27 3h42 h GLN 90 CO 0.03 1.08 0.28 0.77 -0.67 0.00 0.00 178.83 180.31 3h42 h SER 91 N 0.20 0.69 -0.32 1.46 0.02 -0.78 0.21 113.55 115.03 3h42 h SER 91 Ca -0.03 -0.11 0.04 0.00 -0.84 0.00 0.00 61.79 60.84 3h42 h SER 91 Cb 1.16 -0.18 -0.03 0.00 0.14 0.00 0.00 62.40 63.49 3h42 h SER 91 CO 0.11 0.61 0.11 -0.08 -1.14 0.00 0.00 176.83 176.44 3h42 h GLU 92 N 0.73 0.24 -0.43 3.45 4.22 -0.82 -1.34 114.58 120.64 3h42 h GLU 92 Ca 0.19 -0.01 -0.12 0.00 0.08 0.00 0.00 59.36 59.49 3h42 h GLU 92 Cb 0.08 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.27 3h42 h GLU 92 CO -0.03 0.16 -0.23 0.00 -2.18 0.00 0.00 179.01 176.74 3h42 h ARG 93 N 0.25 0.86 -0.73 1.92 3.08 -1.09 -2.63 114.38 116.05 3h42 h ARG 93 Ca 0.14 -0.36 -0.06 0.00 0.07 0.00 0.00 59.98 59.78 3h42 h ARG 93 Cb 0.11 -0.03 -0.03 0.00 0.08 0.00 0.00 29.97 30.10 3h42 h ARG 93 CO -0.15 1.00 0.24 1.15 -1.07 0.00 0.00 179.97 181.14 3h42 h THR 94 N 0.75 1.26 -0.47 2.04 2.02 -0.68 0.66 112.91 118.48 3h42 h THR 94 Ca 0.10 -0.88 -0.00 0.00 0.77 0.00 0.00 66.41 66.40 3h42 h THR 94 Cb 0.77 0.44 -0.02 0.00 -1.74 0.00 0.00 68.15 67.59 3h42 h THR 94 CO 0.06 0.35 0.29 0.00 0.37 0.00 0.00 175.52 176.60 3h42 h ALA 95 N 1.17 0.60 -0.01 6.16 0.00 -1.12 -0.97 119.26 125.08 3h42 h ALA 95 Ca 0.24 -0.05 -0.11 0.00 0.00 0.00 0.00 54.91 54.99 3h42 h ALA 95 Cb 0.29 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 3h42 h ALA 95 CO -0.01 0.08 -0.49 0.00 0.00 0.00 0.00 179.25 178.83 3h42 h ARG 96 N 0.63 0.04 -0.15 0.00 3.08 -1.10 -1.92 114.38 114.96 3h42 h ARG 96 Ca 0.17 -0.02 -0.01 0.00 0.07 0.00 0.00 59.98 60.19 3h42 h ARG 96 Cb -0.03 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.01 3h42 h ARG 96 CO -0.03 0.52 0.05 -0.09 -1.07 0.00 0.00 179.97 179.35 3h42 h ARG 97 N 0.03 0.23 -0.59 0.04 2.43 -0.55 -1.81 114.38 114.16 3h42 h ARG 97 Ca -0.00 -0.05 0.04 0.00 -0.81 0.00 0.00 59.98 59.16 3h42 h ARG 97 Cb 0.88 -0.03 -0.05 0.00 -0.42 0.00 0.00 29.97 30.35 3h42 h ARG 97 CO 0.07 0.35 0.33 1.25 -1.51 0.00 0.00 179.97 180.45 3h42 h LEU 98 N 0.07 0.50 -0.59 3.80 5.85 -0.89 -0.99 115.31 123.05 3h42 h LEU 98 Ca 0.05 0.02 0.03 0.00 0.84 0.00 0.00 57.88 58.82 3h42 h LEU 98 Cb 0.21 -0.08 -0.04 0.00 0.37 0.00 0.00 40.66 41.12 3h42 h LEU 98 CO -0.00 0.34 0.36 1.56 -0.34 0.00 0.00 178.44 180.36 3h42 h GLN 99 N 0.63 0.70 -0.42 1.25 4.20 -1.20 -0.67 115.11 119.60 3h42 h GLN 99 Ca 0.25 -0.04 -0.14 0.00 0.06 0.00 0.00 58.65 58.78 3h42 h GLN 99 Cb 0.12 -0.16 -0.01 0.00 0.30 0.00 0.00 27.48 27.73 3h42 h GLN 99 CO -0.15 0.46 -0.31 0.00 -0.67 0.00 0.00 178.83 178.16 3h42 h ALA 100 N 1.26 0.66 -0.58 3.87 0.00 -0.82 -0.36 119.26 123.30 3h42 h ALA 100 Ca 0.24 -0.42 -0.05 0.00 0.00 0.00 0.00 54.91 54.67 3h42 h ALA 100 Cb 0.02 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.65 3h42 h ALA 100 CO -0.10 0.67 0.15 1.96 0.00 0.00 0.00 179.25 181.93 3h42 h GLN 101 N 0.78 0.92 -0.17 0.00 4.20 -0.96 -2.40 115.11 117.47 3h42 h GLN 101 Ca 0.08 -0.21 -0.12 0.00 0.06 0.00 0.00 58.65 58.46 3h42 h GLN 101 Cb 0.89 -0.12 -0.01 0.00 0.30 0.00 0.00 27.48 28.53 3h42 h GLN 101 CO 0.08 0.84 -0.40 0.00 -0.67 0.00 0.00 178.83 178.68 3h42 h ALA 102 N 1.03 0.99 -0.44 3.87 0.00 -0.88 -2.94 119.26 120.89 3h42 h ALA 102 Ca 0.18 -0.42 -0.11 0.00 0.00 0.00 0.00 54.91 54.56 3h42 h ALA 102 Cb 0.33 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.00 3h42 h ALA 102 CO 0.00 0.62 -0.15 0.00 0.00 0.00 0.00 179.25 179.72 3h42 h ALA 103 N 1.25 0.90 0.00 0.00 0.00 -0.89 0.70 119.26 121.22 3h42 h ALA 103 Ca 0.03 -0.34 -0.01 0.00 0.00 0.00 0.00 54.91 54.58 3h42 h ALA 103 Cb 0.85 -0.17 -0.00 0.00 0.00 0.00 0.00 17.79 18.47 3h42 h ALA 103 CO 0.07 0.63 -0.06 0.00 0.00 0.00 0.00 179.25 179.89 3h42 h ARG 104 N 0.74 0.00 -0.51 0.00 3.08 -1.26 -1.72 114.38 114.71 3h42 h ARG 104 Ca 0.12 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.17 3h42 h ARG 104 Cb 0.66 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.71 3h42 h ARG 104 CO 0.05 0.06 0.00 0.54 -1.07 0.00 0.00 179.97 179.55 3h42 n ARG 105 N -3.29 2.43 -0.52 0.04 1.74 -0.82 -4.93 116.66 111.31 3h42 n ARG 105 Ca -0.01 -2.19 0.00 0.00 -0.77 0.00 0.00 57.85 54.88 3h42 n ARG 105 Cb 0.25 -1.50 0.00 0.00 -1.02 0.00 0.00 32.46 30.19 3h42 n ARG 105 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3h42 n GLY 106 N 1.48 0.70 3.50 -0.13 0.00 -0.65 -5.06 105.19 105.04 3h42 n GLY 106 Ca 0.20 -0.35 -0.34 0.00 0.00 0.00 0.00 46.02 45.53 3h42 n GLY 106 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3h42 s TYR 107 N -2.00 3.04 0.11 1.61 2.02 0.18 -5.00 117.35 117.31 3h42 s TYR 107 Ca 0.00 -0.30 -0.28 0.00 -0.37 0.00 0.00 57.07 56.12 3h42 s TYR 107 Cb 0.00 -1.98 -0.06 0.00 -0.40 0.00 0.00 41.96 39.52 3h42 s TYR 107 CO 0.00 -0.06 0.87 -1.17 -1.57 0.00 0.00 175.55 173.63 3h42 s LEU 108 N 0.45 4.51 0.12 -1.29 2.96 -1.26 -3.21 118.68 120.96 3h42 s LEU 108 Ca -0.03 1.68 0.03 0.00 -0.22 0.00 0.00 54.13 55.59 3h42 s LEU 108 Cb -0.14 -3.44 -0.04 0.00 0.50 0.00 0.00 46.19 43.07 3h42 s LEU 108 CO 0.03 0.02 -0.07 0.42 -1.32 0.00 0.00 176.35 175.44 3h42 s THR 109 N -0.31 0.83 -0.07 3.68 -4.23 -1.26 -4.69 115.64 109.58 3h42 s THR 109 Ca 0.42 -1.98 0.01 0.00 -1.18 0.00 0.00 61.69 58.96 3h42 s THR 109 Cb -0.23 -1.80 0.02 0.00 1.34 0.00 0.00 72.50 71.83 3h42 s THR 109 CO 0.27 -0.78 -0.09 -0.54 -0.54 0.00 0.00 174.62 172.95 3h42 s LYS 110 N -3.82 1.45 -0.22 3.99 1.02 -0.47 -5.00 119.74 116.69 3h42 s LYS 110 Ca 0.15 -0.29 -0.27 0.00 0.02 0.00 0.00 55.97 55.58 3h42 s LYS 110 Cb 0.05 -1.32 -0.00 0.00 -0.52 0.00 0.00 37.83 36.03 3h42 s LYS 110 CO -0.02 -0.08 0.93 0.42 -0.92 0.00 0.00 175.35 175.68 3h42 s ILE 111 N 1.02 4.77 -0.12 2.17 -1.09 -1.26 -0.24 121.20 126.45 3h42 s ILE 111 Ca -0.08 1.80 0.20 0.00 -2.23 0.00 0.00 60.65 60.33 3h42 s ILE 111 Cb -0.15 -4.21 -0.22 0.00 -1.58 0.00 0.00 42.46 36.30 3h42 s ILE 111 CO -0.00 -0.10 0.53 0.18 -1.23 0.00 0.00 174.94 174.32 3h42 n LEU 112 N 5.99 0.33 -3.63 2.97 4.77 0.73 -4.98 117.00 123.18 3h42 n LEU 112 Ca 0.08 0.14 -0.08 0.00 -0.03 0.00 0.00 56.01 56.12 3h42 n LEU 112 Cb 0.47 0.14 -0.06 0.00 -2.33 0.00 0.00 43.42 41.64 3h42 n LEU 112 CO 0.50 0.14 0.84 -2.28 -1.33 0.00 0.00 177.39 175.26 3h42 s HIS 113 N -3.08 -0.36 -0.19 -1.77 5.04 -1.19 -4.97 115.29 108.76 3h42 s HIS 113 Ca -0.06 0.83 -0.01 0.00 -1.54 0.00 0.00 55.06 54.28 3h42 s HIS 113 Cb 0.10 0.41 0.01 0.00 0.04 0.00 0.00 32.58 33.14 3h42 s HIS 113 CO 0.85 -0.21 -0.15 0.08 -2.34 0.00 0.00 174.74 172.97 3h42 s VAL 114 N -0.13 2.47 0.25 0.89 1.01 -1.26 -0.23 120.40 123.39 3h42 s VAL 114 Ca 0.03 -0.80 -0.26 0.00 0.00 0.00 0.00 61.98 60.95 3h42 s VAL 114 Cb -0.04 -2.07 -0.09 0.00 0.00 0.00 0.00 36.38 34.18 3h42 s VAL 114 CO -0.06 0.50 0.88 -0.36 0.00 0.00 0.00 175.10 176.06 3h42 s PHE 115 N 1.35 3.84 -0.25 5.22 0.40 0.17 -4.97 117.98 123.74 3h42 s PHE 115 Ca 0.05 1.75 -0.21 0.00 -0.60 0.00 0.00 56.93 57.92 3h42 s PHE 115 Cb -0.13 -2.87 0.07 0.00 0.51 0.00 0.00 43.02 40.59 3h42 s PHE 115 CO -0.10 0.38 0.65 -3.38 0.70 0.00 0.00 175.22 173.47 3h42 s HIS 116 N -1.35 -0.79 0.00 0.36 -3.43 -1.22 -3.41 115.29 105.46 3h42 s HIS 116 Ca 0.43 1.82 0.00 0.00 -0.80 0.00 0.00 55.06 56.50 3h42 s HIS 116 Cb -0.22 0.33 0.00 0.00 -1.43 0.00 0.00 32.58 31.26 3h42 s HIS 116 CO 0.27 -0.39 0.00 0.41 -2.00 0.00 0.00 174.74 173.03 3h42 n GLY 117 N 3.15 2.89 0.57 -1.38 0.00 -1.26 -4.84 105.19 104.32 3h42 n GLY 117 Ca -0.16 -0.98 -0.02 0.00 0.00 0.00 0.00 46.02 44.86 3h42 n GLY 117 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 3h42 n LEU 118 N 0.00 0.88 -4.32 0.99 7.94 -1.26 -5.05 117.00 116.18 3h42 n LEU 118 Ca 0.00 0.13 -0.26 0.00 -1.11 0.00 0.00 56.01 54.78 3h42 n LEU 118 Cb 0.00 -0.41 -0.13 0.00 0.53 0.00 0.00 43.42 43.42 3h42 n LEU 118 CO 0.00 -0.52 -0.53 -0.76 -1.11 0.00 0.00 177.39 174.47 3h42 s LEU 119 N -6.43 2.31 -0.07 -1.96 1.43 -1.26 -5.13 118.68 107.57 3h42 s LEU 119 Ca -0.08 -0.71 -0.21 0.00 -1.03 0.00 0.00 54.13 52.10 3h42 s LEU 119 Cb 0.01 -0.99 -0.04 0.00 0.03 0.00 0.00 46.19 45.20 3h42 s LEU 119 CO 0.12 0.10 0.60 -2.16 0.23 0.00 0.00 176.35 175.23 3h42 s PRO 120 N -1.96 4.38 0.00 1.29 0.04 -1.26 -3.38 135.00 134.10 3h42 s PRO 120 Ca 0.09 0.70 0.00 0.00 0.04 0.00 0.00 61.00 61.83 3h42 s PRO 120 Cb -0.10 -3.42 0.00 0.00 0.04 0.00 0.00 34.50 31.02 3h42 s PRO 120 CO 0.05 0.16 0.00 0.41 0.04 0.00 0.00 177.00 177.66 3h42 n GLY 121 N 3.02 -0.23 3.49 0.56 0.00 -1.22 -1.00 105.19 109.82 3h42 n GLY 121 Ca -0.04 -1.27 -0.10 0.00 0.00 0.00 0.00 46.02 44.61 3h42 n GLY 121 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3h42 s PHE 122 N -2.99 -0.15 -0.19 1.61 -0.12 -0.75 0.45 117.98 115.83 3h42 s PHE 122 Ca 0.00 -0.18 -0.04 0.00 -0.05 0.00 0.00 56.93 56.66 3h42 s PHE 122 Cb 0.00 0.39 -0.02 0.00 -0.63 0.00 0.00 43.02 42.75 3h42 s PHE 122 CO 0.00 -0.89 -0.02 -1.17 -0.05 0.00 0.00 175.22 173.09 3h42 s LEU 123 N -2.86 3.21 -0.04 -1.99 2.96 0.68 -0.72 118.68 119.91 3h42 s LEU 123 Ca 0.08 -0.20 0.02 0.00 -0.22 0.00 0.00 54.13 53.81 3h42 s LEU 123 Cb -0.01 -1.80 0.01 0.00 0.50 0.00 0.00 46.19 44.89 3h42 s LEU 123 CO -0.04 0.09 -0.09 0.54 -1.32 0.00 0.00 176.35 175.52 3h42 s VAL 124 N 0.86 0.86 -0.32 1.68 0.11 -0.23 -0.19 120.40 123.17 3h42 s VAL 124 Ca 0.00 -0.36 -0.15 0.00 -2.93 0.00 0.00 61.98 58.54 3h42 s VAL 124 Cb -0.14 -0.79 -0.02 0.00 -1.53 0.00 0.00 36.38 33.89 3h42 s VAL 124 CO 0.02 0.28 0.37 -0.75 -3.33 0.00 0.00 175.10 171.69 3h42 s LYS 125 N 0.49 3.71 0.18 1.54 2.20 0.66 -1.25 119.74 127.28 3h42 s LYS 125 Ca -0.09 -0.26 -0.23 0.00 -0.36 0.00 0.00 55.97 55.03 3h42 s LYS 125 Cb -0.12 -3.76 0.05 0.00 -1.51 0.00 0.00 37.83 32.49 3h42 s LYS 125 CO 0.01 -0.45 0.74 0.00 -0.36 0.00 0.00 175.35 175.29 3h42 s MET 126 N 2.06 1.41 0.35 4.03 0.23 -0.44 -1.36 119.30 125.57 3h42 s MET 126 Ca 0.13 -0.68 -0.28 0.00 -1.03 0.00 0.00 55.69 53.83 3h42 s MET 126 Cb -0.16 0.54 -0.10 0.00 -1.53 0.00 0.00 34.83 33.58 3h42 s MET 126 CO 0.11 -0.63 1.28 0.45 -2.03 0.00 0.00 175.02 174.20 3h42 s SER 127 N -2.81 6.70 0.34 -1.18 0.15 -1.26 -4.29 113.70 111.35 3h42 s SER 127 Ca 0.07 2.62 0.25 0.00 0.70 0.00 0.00 55.95 59.58 3h42 s SER 127 Cb -0.03 -2.64 1.24 0.00 -1.71 0.00 0.00 66.02 62.88 3h42 s SER 127 CO -0.03 -0.58 1.75 1.23 1.20 0.00 0.00 173.24 176.82 3h42 h GLY 128 N 3.21 0.00 0.87 9.45 0.00 -1.97 -1.83 103.07 112.81 3h42 h GLY 128 Ca -0.49 0.00 0.16 0.00 0.00 0.00 0.00 47.33 47.00 3h42 h GLY 128 CO 0.65 0.00 0.41 -0.55 0.00 0.00 0.00 176.54 177.05 3h42 h ASP 129 N 0.00 0.00 -0.05 0.19 3.32 -2.04 -2.47 116.42 115.37 3h42 h ASP 129 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 3h42 h ASP 129 Cb 0.11 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.66 3h42 h ASP 129 CO 0.00 0.00 0.00 0.18 -1.72 0.00 0.00 179.24 177.70 3h42 n LEU 130 N -4.30 1.51 -0.28 1.55 4.77 -0.69 -4.33 117.00 115.24 3h42 n LEU 130 Ca 0.10 -0.54 -0.04 0.00 -0.03 0.00 0.00 56.01 55.51 3h42 n LEU 130 Cb 0.64 -0.02 0.07 0.00 -2.33 0.00 0.00 43.42 41.78 3h42 n LEU 130 CO 0.36 0.27 1.20 -0.07 -1.33 0.00 0.00 177.39 177.82 3h42 h LEU 131 N 2.29 0.88 -0.68 2.23 3.38 -1.63 0.21 115.31 122.00 3h42 h LEU 131 Ca 0.00 -0.02 -0.03 0.00 0.09 0.00 0.00 57.88 57.92 3h42 h LEU 131 Cb 0.49 -0.22 -0.03 0.00 0.09 0.00 0.00 40.66 40.99 3h42 h LEU 131 CO 0.00 0.64 0.33 -0.33 0.09 0.00 0.00 178.44 179.16 3h42 h GLU 132 N 1.04 0.98 -0.47 1.13 4.39 -1.83 0.40 114.58 120.22 3h42 h GLU 132 Ca 0.29 -0.14 0.02 0.00 0.34 0.00 0.00 59.36 59.86 3h42 h GLU 132 Cb -0.11 -0.18 -0.03 0.00 -0.10 0.00 0.00 28.75 28.34 3h42 h GLU 132 CO -0.07 0.77 0.29 1.25 -1.16 0.00 0.00 179.01 180.09 3h42 h LEU 133 N 0.94 0.48 -0.70 1.33 5.85 -1.65 -3.02 115.31 118.54 3h42 h LEU 133 Ca 0.23 -0.00 -0.14 0.00 0.84 0.00 0.00 57.88 58.82 3h42 h LEU 133 Cb 0.12 -0.10 -0.01 0.00 0.37 0.00 0.00 40.66 41.03 3h42 h LEU 133 CO -0.03 0.34 -0.49 0.00 -0.34 0.00 0.00 178.44 177.92 3h42 h ALA 134 N 1.20 0.88 0.00 1.25 0.00 -0.33 -2.41 119.26 119.85 3h42 h ALA 134 Ca 0.18 -0.48 0.00 0.00 0.00 0.00 0.00 54.91 54.62 3h42 h ALA 134 Cb -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.69 3h42 h ALA 134 CO -0.07 0.66 0.00 -0.07 0.00 0.00 0.00 179.25 179.77 3h42 h LEU 135 N 0.32 0.00 -0.81 0.00 3.38 -0.81 -2.18 115.31 115.20 3h42 h LEU 135 Ca 0.02 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.99 3h42 h LEU 135 Cb 0.98 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.73 3h42 h LEU 135 CO 0.08 0.00 -0.33 0.29 0.09 0.00 0.00 178.44 178.57 3h42 n LYS 136 N -2.42 1.12 -1.81 1.13 5.02 -0.91 -4.63 118.16 115.66 3h42 n LYS 136 Ca 0.00 -0.81 -0.37 0.00 -2.02 0.00 0.00 58.31 55.11 3h42 n LYS 136 Cb 0.15 -1.48 0.06 0.00 -0.02 0.00 0.00 35.03 33.74 3h42 n LYS 136 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3h42 s LEU 137 N -2.44 3.60 0.49 -0.35 1.43 -0.82 -4.96 118.68 115.62 3h42 s LEU 137 Ca 0.23 2.57 -0.23 0.00 -1.03 0.00 0.00 54.13 55.67 3h42 s LEU 137 Cb 0.19 -4.61 -0.06 0.00 0.03 0.00 0.00 46.19 41.73 3h42 s LEU 137 CO 0.52 -1.91 1.27 -2.16 0.23 0.00 0.00 176.35 174.31 3h42 s PRO 138 N -3.36 3.51 0.00 1.29 0.04 -1.26 -3.29 135.00 131.92 3h42 s PRO 138 Ca 0.81 2.04 0.00 0.00 0.04 0.00 0.00 61.00 63.89 3h42 s PRO 138 Cb -0.36 -2.39 0.00 0.00 0.04 0.00 0.00 34.50 31.79 3h42 s PRO 138 CO 0.38 -0.84 0.00 0.72 0.04 0.00 0.00 177.00 177.31 3h42 n HIS 139 N -0.65 0.00 -2.30 0.56 8.25 -1.26 -4.98 115.22 114.84 3h42 n HIS 139 Ca 0.08 0.00 -0.42 0.00 -0.26 0.00 0.00 57.72 57.12 3h42 n HIS 139 Cb 0.46 -0.01 -0.03 0.00 1.12 0.00 0.00 29.99 31.54 3h42 n HIS 139 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 3h42 s VAL 140 N -3.20 4.00 -0.14 1.59 1.01 -1.21 0.64 120.40 123.10 3h42 s VAL 140 Ca 0.00 1.29 -0.11 0.00 0.00 0.00 0.00 61.98 63.16 3h42 s VAL 140 Cb 0.00 -3.83 -0.08 0.00 0.00 0.00 0.00 36.38 32.47 3h42 s VAL 140 CO 0.00 -0.06 0.07 -0.78 0.00 0.00 0.00 175.10 174.32 3h42 h ASP 141 N 8.20 0.00 -5.01 3.32 1.82 -1.14 -3.40 116.42 120.21 3h42 h ASP 141 Ca -0.33 -0.22 0.05 0.00 -0.39 0.00 0.00 57.03 56.14 3h42 h ASP 141 Cb 1.15 0.00 -0.08 0.00 0.68 0.00 0.00 39.33 41.08 3h42 h ASP 141 CO 0.93 0.83 0.25 -0.72 -1.61 0.00 0.00 179.24 178.92 3h42 s TYR 142 N -2.04 -0.30 -0.06 0.28 -0.85 -0.95 -3.27 117.35 110.15 3h42 s TYR 142 Ca -0.13 -0.07 0.04 0.00 -0.52 0.00 0.00 57.07 56.40 3h42 s TYR 142 Cb 0.01 0.65 -0.00 0.00 0.38 0.00 0.00 41.96 43.01 3h42 s TYR 142 CO 0.27 -1.08 -0.20 0.42 -1.52 0.00 0.00 175.55 173.44 3h42 s ILE 143 N -3.81 1.71 -0.08 -3.49 1.01 -0.44 -0.69 121.20 115.42 3h42 s ILE 143 Ca 0.08 -0.85 0.05 0.00 0.00 0.00 0.00 60.65 59.92 3h42 s ILE 143 Cb -0.04 -1.48 -0.00 0.00 0.01 0.00 0.00 42.46 40.95 3h42 s ILE 143 CO 0.00 0.48 -0.23 -0.70 0.00 0.00 0.00 174.94 174.50 3h42 s GLU 144 N 0.15 2.62 0.17 2.79 2.12 0.12 -0.90 118.70 125.77 3h42 s GLU 144 Ca -0.09 -0.82 -0.30 0.00 0.36 0.00 0.00 54.97 54.12 3h42 s GLU 144 Cb -0.14 -2.09 -0.08 0.00 0.26 0.00 0.00 34.13 32.08 3h42 s GLU 144 CO 0.05 0.24 1.18 -2.00 -0.54 0.00 0.00 175.26 174.19 3h42 s GLU 145 N 0.17 4.50 0.87 4.30 2.12 -0.32 -0.35 118.70 129.98 3h42 s GLU 145 Ca -0.12 1.84 -0.11 0.00 0.36 0.00 0.00 54.97 56.94 3h42 s GLU 145 Cb -0.16 -3.26 0.12 0.00 0.26 0.00 0.00 34.13 31.10 3h42 s GLU 145 CO 0.06 -0.08 1.16 0.34 -0.54 0.00 0.00 175.26 176.20 3h42 s ASP 146 N 0.20 3.20 0.28 -1.70 -1.08 0.25 -4.61 116.67 113.20 3h42 s ASP 146 Ca 0.53 2.23 -0.21 0.00 -0.52 0.00 0.00 52.55 54.58 3h42 s ASP 146 Cb -0.32 -2.57 0.02 0.00 -1.46 0.00 0.00 42.92 38.59 3h42 s ASP 146 CO 0.35 -2.92 0.71 -0.94 0.52 0.00 0.00 175.17 172.89 3h42 s SER 147 N -2.54 -0.26 0.30 -0.34 1.04 -1.26 -1.38 113.70 109.25 3h42 s SER 147 Ca 0.68 -0.61 -0.14 0.00 0.48 0.00 0.00 55.95 56.37 3h42 s SER 147 Cb -0.24 0.72 -0.09 0.00 0.10 0.00 0.00 66.02 66.51 3h42 s SER 147 CO 0.55 -1.33 0.69 -0.44 0.98 0.00 0.00 173.24 173.69 3h42 s SER 148 N -2.92 6.74 0.19 7.02 0.01 -0.19 -4.90 113.70 119.65 3h42 s SER 148 Ca 0.11 1.19 0.09 0.00 1.31 0.00 0.00 55.95 58.66 3h42 s SER 148 Cb -0.06 -2.34 -0.04 0.00 0.21 0.00 0.00 66.02 63.79 3h42 s SER 148 CO 0.07 -0.17 -0.19 0.68 0.41 0.00 0.00 173.24 174.03 3h42 s VAL 149 N -1.94 1.97 0.01 3.43 -7.23 -1.26 -5.02 120.40 110.36 3h42 s VAL 149 Ca 0.52 -2.02 0.02 0.00 -1.81 0.00 0.00 61.98 58.70 3h42 s VAL 149 Cb -0.10 -1.96 -0.01 0.00 0.56 0.00 0.00 36.38 34.87 3h42 s VAL 149 CO 0.18 -0.32 -0.07 -0.36 -0.31 0.00 0.00 175.10 174.23 3h42 s PHE 150 N -2.12 0.59 0.29 2.82 0.40 -1.26 -5.12 117.98 113.58 3h42 s PHE 150 Ca 0.19 -0.20 -0.28 0.00 -0.60 0.00 0.00 56.93 56.03 3h42 s PHE 150 Cb -0.06 -0.37 -0.14 0.00 0.51 0.00 0.00 43.02 42.97 3h42 s PHE 150 CO 0.08 -0.02 1.09 0.00 0.70 0.00 0.00 175.22 177.07 3h42 n ALA 151 N 2.56 0.13 0.42 5.36 0.00 -1.26 -5.37 120.51 122.35 3h42 n ALA 151 Ca -0.15 0.39 0.05 0.00 0.00 0.00 0.00 53.44 53.72 3h42 n ALA 151 Cb 0.57 -2.08 0.04 0.00 0.00 0.00 0.00 19.45 17.98 3h42 n ALA 151 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54