#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1r1q n ASP 54 N 0.00 1.38 0.00 7.28 2.03 -1.26 -5.01 116.55 120.97 1r1q n ASP 54 Ca 0.00 0.33 0.00 0.00 0.52 0.00 0.00 54.79 55.64 1r1q n ASP 54 Cb 0.00 -0.38 0.00 0.00 -0.72 0.00 0.00 41.12 40.02 1r1q n ASP 54 CO 0.00 0.00 0.00 2.30 -1.92 0.00 0.00 177.20 177.58 1r1q n ILE 55 N -3.22 0.00 -1.64 5.18 -5.35 -1.26 -4.85 119.36 108.22 1r1q n ILE 55 Ca -0.23 0.00 -0.49 0.00 -0.27 0.00 0.00 62.75 61.76 1r1q n ILE 55 Cb 1.05 0.00 -0.05 0.00 -1.74 0.00 0.00 39.64 38.90 1r1q n ILE 55 CO 0.00 0.00 0.00 -0.62 -1.76 0.00 0.00 176.55 174.17 1r1q n GLU 56 N 0.00 1.73 -1.38 6.28 1.02 -1.26 -4.97 120.64 122.06 1r1q n GLU 56 Ca 0.00 0.62 -0.32 0.00 -0.02 0.00 0.00 57.16 57.45 1r1q n GLU 56 Cb 0.00 -2.35 0.08 0.00 -0.02 0.00 0.00 31.44 29.16 1r1q n GLU 56 CO 0.00 0.00 0.00 -0.06 1.18 0.00 0.00 177.13 178.25 1r1q s PHE 57 N 0.98 2.47 0.89 -0.32 0.08 -1.26 -5.00 117.98 115.82 1r1q s PHE 57 Ca 0.82 1.58 -0.13 0.00 0.12 0.00 0.00 56.93 59.33 1r1q s PHE 57 Cb -0.80 -3.14 0.06 0.00 -0.57 0.00 0.00 43.02 38.57 1r1q s PHE 57 CO 0.43 -1.91 0.74 -2.30 -0.10 0.00 0.00 175.22 172.07 1r1q n PRO 58 N -3.18 -0.19 -0.09 0.24 -0.02 -1.26 -4.89 135.00 125.61 1r1q n PRO 58 Ca 0.10 0.00 0.07 0.00 -2.02 0.00 0.00 63.50 61.65 1r1q n PRO 58 Cb 0.52 -2.08 0.41 0.00 -0.02 0.00 0.00 33.50 32.34 1r1q n PRO 58 CO 0.00 0.00 0.00 0.93 1.98 0.00 0.00 175.50 178.41 1r1q h GLU 59 N -1.41 0.58 -0.08 -0.52 4.39 -2.04 -2.37 114.58 113.14 1r1q h GLU 59 Ca -0.44 -0.03 0.00 0.00 0.34 0.00 0.00 59.36 59.23 1r1q h GLU 59 Cb 1.29 -0.13 0.00 0.00 -0.10 0.00 0.00 28.75 29.81 1r1q h GLU 59 CO 0.39 0.38 0.00 -2.67 -1.16 0.00 0.00 179.01 175.95 1r1q n TRP 60 N -4.47 0.09 -3.19 4.33 4.27 -1.26 -4.85 117.44 112.36 1r1q n TRP 60 Ca 0.07 -0.05 -0.41 0.00 -3.89 0.00 0.00 57.50 53.22 1r1q n TRP 60 Cb 0.19 0.00 -0.07 0.00 -1.36 0.00 0.00 31.31 30.07 1r1q n TRP 60 CO 0.00 0.00 0.00 0.12 -2.29 0.00 0.00 177.69 175.52 1r1q s PHE 61 N -1.91 3.17 -0.47 -2.67 2.19 -0.89 -0.60 117.98 116.80 1r1q s PHE 61 Ca 0.36 0.23 0.03 0.00 0.33 0.00 0.00 56.93 57.88 1r1q s PHE 61 Cb 0.19 -3.00 0.15 0.00 -1.31 0.00 0.00 43.02 39.05 1r1q s PHE 61 CO 0.30 -0.57 0.31 -1.01 1.83 0.00 0.00 175.22 176.08 1r1q s HIS 62 N 2.51 1.85 0.24 10.12 3.76 1.00 -4.82 115.29 129.94 1r1q s HIS 62 Ca 0.21 -2.46 -0.08 0.00 -0.15 0.00 0.00 55.06 52.57 1r1q s HIS 62 Cb -0.15 -1.63 0.39 0.00 1.11 0.00 0.00 32.58 32.30 1r1q s HIS 62 CO 0.14 -0.76 1.64 1.49 -0.85 0.00 0.00 174.74 176.40 1r1q h GLU 63 N 6.20 0.09 -0.62 1.40 4.81 -1.94 -2.87 114.58 121.65 1r1q h GLU 63 Ca 0.11 -0.01 0.00 0.00 -0.13 0.00 0.00 59.36 59.33 1r1q h GLU 63 Cb 0.90 -0.02 0.00 0.00 0.63 0.00 0.00 28.75 30.26 1r1q h GLU 63 CO 0.46 0.06 0.00 0.41 -0.73 0.00 0.00 179.01 179.21 1r1q n GLY 64 N -1.42 2.10 3.68 1.92 0.00 -1.26 -1.98 105.19 108.23 1r1q n GLY 64 Ca 0.12 -0.64 -0.43 0.00 0.00 0.00 0.00 46.02 45.08 1r1q n GLY 64 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1r1q s LEU 65 N -1.54 4.22 0.90 0.99 2.96 -1.08 -5.05 118.68 120.08 1r1q s LEU 65 Ca 0.38 1.53 -0.11 0.00 -0.22 0.00 0.00 54.13 55.71 1r1q s LEU 65 Cb 0.25 -3.55 0.13 0.00 0.50 0.00 0.00 46.19 43.52 1r1q s LEU 65 CO 0.18 -0.50 1.09 -0.94 -1.32 0.00 0.00 176.35 174.86 1r1q s SER 66 N 1.16 3.44 0.20 3.68 1.04 -1.26 -4.68 113.70 117.28 1r1q s SER 66 Ca 0.48 1.53 -0.11 0.00 0.48 0.00 0.00 55.95 58.34 1r1q s SER 66 Cb -0.18 -2.21 0.20 0.00 0.10 0.00 0.00 66.02 63.93 1r1q s SER 66 CO 0.16 -2.66 1.80 -0.09 0.98 0.00 0.00 173.24 173.43 1r1q h ARG 67 N -1.57 0.59 -0.62 4.02 2.43 -1.96 -0.90 114.38 116.38 1r1q h ARG 67 Ca -0.49 -0.04 -0.09 0.00 -0.81 0.00 0.00 59.98 58.56 1r1q h ARG 67 Cb 1.28 -0.13 -0.02 0.00 -0.42 0.00 0.00 29.97 30.67 1r1q h ARG 67 CO 0.54 0.39 0.05 1.25 -1.51 0.00 0.00 179.97 180.69 1r1q h HIS 68 N 0.61 1.14 -0.23 2.20 2.76 -1.99 -0.83 115.15 118.80 1r1q h HIS 68 Ca 0.27 -0.18 -0.14 0.00 -2.20 0.00 0.00 60.37 58.12 1r1q h HIS 68 Cb 0.17 -0.30 -0.01 0.00 1.55 0.00 0.00 27.41 28.81 1r1q h HIS 68 CO -0.09 0.99 -0.45 1.96 -1.30 0.00 0.00 177.93 179.04 1r1q h GLN 69 N 0.96 0.59 -0.50 5.26 4.20 -1.87 -0.98 115.11 122.77 1r1q h GLN 69 Ca 0.18 -0.32 -0.04 0.00 0.06 0.00 0.00 58.65 58.53 1r1q h GLN 69 Cb 0.50 0.02 -0.02 0.00 0.30 0.00 0.00 27.48 28.28 1r1q h GLN 69 CO 0.02 0.92 0.16 0.00 -0.67 0.00 0.00 178.83 179.26 1r1q h ALA 70 N 1.03 0.66 -0.24 3.87 0.00 -0.85 -0.98 119.26 122.75 1r1q h ALA 70 Ca 0.03 -0.18 0.05 0.00 0.00 0.00 0.00 54.91 54.81 1r1q h ALA 70 Cb 0.97 -0.19 -0.05 0.00 0.00 0.00 0.00 17.79 18.51 1r1q h ALA 70 CO 0.09 0.31 -0.09 0.93 0.00 0.00 0.00 179.25 180.49 1r1q h GLU 71 N 0.68 -0.05 -0.61 0.00 5.08 -0.86 -0.62 114.58 118.21 1r1q h GLU 71 Ca 0.16 0.00 0.01 0.00 -1.00 0.00 0.00 59.36 58.54 1r1q h GLU 71 Cb 0.27 0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.50 1r1q h GLU 71 CO -0.01 -0.03 0.40 -0.91 -1.00 0.00 0.00 179.01 177.47 1r1q h ASN 72 N -0.05 0.68 -0.08 1.42 4.21 -0.96 -0.29 115.58 120.51 1r1q h ASN 72 Ca 0.12 -0.02 -0.09 0.00 1.21 0.00 0.00 56.30 57.53 1r1q h ASN 72 Cb 0.23 -0.17 0.00 0.00 -1.12 0.00 0.00 38.32 37.27 1r1q h ASN 72 CO -0.28 0.49 -0.30 0.25 -1.29 0.00 0.00 177.43 176.30 1r1q h LEU 73 N 0.80 0.40 -0.03 1.61 5.85 -0.92 -3.30 115.31 119.71 1r1q h LEU 73 Ca 0.23 -0.63 0.00 0.00 0.84 0.00 0.00 57.88 58.32 1r1q h LEU 73 Cb -0.05 -0.12 0.00 0.00 0.37 0.00 0.00 40.66 40.86 1r1q h LEU 73 CO -0.05 0.96 0.00 -0.07 -0.34 0.00 0.00 178.44 178.94 1r1q h LEU 74 N -0.15 0.00 -1.48 2.25 3.38 -0.82 -2.94 115.31 115.56 1r1q h LEU 74 Ca -0.02 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.90 1r1q h LEU 74 Cb 0.94 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.68 1r1q h LEU 74 CO 0.06 0.00 -0.26 0.24 0.09 0.00 0.00 178.44 178.58 1r1q h MET 75 N 0.00 0.00 0.00 1.13 2.86 -1.13 -1.07 114.93 116.72 1r1q h MET 75 Ca 0.00 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.64 1r1q h MET 75 Cb 0.92 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.58 1r1q h MET 75 CO 0.00 0.26 0.00 0.41 1.06 0.00 0.00 176.91 178.64 1r1q n GLY 76 N -0.50 -0.57 3.61 8.32 0.00 -1.11 -4.90 105.19 110.04 1r1q n GLY 76 Ca -0.02 -0.08 -0.27 0.00 0.00 0.00 0.00 46.02 45.64 1r1q n GLY 76 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1r1q s LYS 77 N -2.20 1.94 0.72 1.61 1.02 -0.41 -5.15 119.74 117.28 1r1q s LYS 77 Ca 0.19 -2.12 -0.10 0.00 0.02 0.00 0.00 55.97 53.96 1r1q s LYS 77 Cb 0.10 -1.43 0.04 0.00 -0.52 0.00 0.00 37.83 36.02 1r1q s LYS 77 CO 0.19 -0.15 1.08 0.34 -0.92 0.00 0.00 175.35 175.90 1r1q s ASP 78 N -3.69 5.03 0.17 2.83 -1.08 -1.26 -4.97 116.67 113.70 1r1q s ASP 78 Ca 0.30 0.83 -0.33 0.00 -0.52 0.00 0.00 52.55 52.83 1r1q s ASP 78 Cb 0.08 -1.53 -0.16 0.00 -1.46 0.00 0.00 42.92 39.86 1r1q s ASP 78 CO 0.15 -1.54 1.19 -0.38 0.52 0.00 0.00 175.17 175.10 1r1q n ILE 79 N -3.04 0.82 0.00 4.11 5.41 -1.26 -2.12 119.36 123.27 1r1q n ILE 79 Ca 0.07 -0.20 0.00 0.00 1.00 0.00 0.00 62.75 63.62 1r1q n ILE 79 Cb 0.59 -0.86 0.00 0.00 -0.71 0.00 0.00 39.64 38.66 1r1q n ILE 79 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 1r1q n GLY 80 N 2.06 2.61 3.76 7.39 0.00 0.83 -4.84 105.19 117.00 1r1q n GLY 80 Ca 0.15 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.80 1r1q n GLY 80 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1r1q s PHE 81 N -2.16 2.46 0.12 1.61 0.40 -0.90 -1.88 117.98 117.62 1r1q s PHE 81 Ca 0.00 1.47 -0.19 0.00 -0.60 0.00 0.00 56.93 57.61 1r1q s PHE 81 Cb 0.00 -3.57 0.05 0.00 0.51 0.00 0.00 43.02 40.01 1r1q s PHE 81 CO 0.00 -2.30 0.48 -0.59 0.70 0.00 0.00 175.22 173.52 1r1q s PHE 82 N -1.47 -0.35 0.07 0.36 -0.71 -1.26 -0.87 117.98 113.75 1r1q s PHE 82 Ca 0.72 0.15 -0.01 0.00 -1.04 0.00 0.00 56.93 56.75 1r1q s PHE 82 Cb -0.34 0.36 -0.04 0.00 -1.21 0.00 0.00 43.02 41.79 1r1q s PHE 82 CO 0.39 -0.73 -0.02 0.96 -1.34 0.00 0.00 175.22 174.48 1r1q s ILE 83 N -3.45 0.26 -0.11 -4.49 -5.25 -0.23 -4.91 121.20 103.02 1r1q s ILE 83 Ca 0.00 -1.85 0.01 0.00 -0.99 0.00 0.00 60.65 57.82 1r1q s ILE 83 Cb 0.00 -1.66 -0.02 0.00 2.95 0.00 0.00 42.46 43.74 1r1q s ILE 83 CO -0.10 -0.87 -0.13 -0.63 -1.79 0.00 0.00 174.94 171.42 1r1q s ILE 84 N -3.91 3.09 0.05 8.37 1.01 0.23 -0.64 121.20 129.39 1r1q s ILE 84 Ca 0.11 -0.67 -0.03 0.00 0.00 0.00 0.00 60.65 60.06 1r1q s ILE 84 Cb 0.08 -2.27 -0.02 0.00 0.01 0.00 0.00 42.46 40.25 1r1q s ILE 84 CO -0.07 0.54 0.03 0.00 0.00 0.00 0.00 174.94 175.45 1r1q s ARG 85 N 0.03 0.59 0.43 2.79 1.70 -0.33 -0.00 118.95 124.16 1r1q s ARG 85 Ca -0.04 -0.97 -0.24 0.00 -0.47 0.00 0.00 55.73 54.01 1r1q s ARG 85 Cb -0.14 0.22 -0.08 0.00 -0.57 0.00 0.00 34.95 34.38 1r1q s ARG 85 CO 0.04 -0.13 1.19 0.00 -1.08 0.00 0.00 175.30 175.32 1r1q s ALA 86 N -3.19 3.07 0.34 7.88 0.00 -0.84 -0.18 121.76 128.84 1r1q s ALA 86 Ca 0.00 1.00 -0.27 0.00 0.00 0.00 0.00 51.96 52.69 1r1q s ALA 86 Cb 0.02 -3.40 -0.09 0.00 0.00 0.00 0.00 23.12 19.65 1r1q s ALA 86 CO -0.07 -0.66 1.15 0.45 0.00 0.00 0.00 175.76 176.63 1r1q s SER 87 N -1.18 6.87 -0.14 0.00 0.15 0.14 -4.70 113.70 114.85 1r1q s SER 87 Ca 0.61 2.34 -0.22 0.00 0.70 0.00 0.00 55.95 59.37 1r1q s SER 87 Cb -0.31 -2.62 -0.20 0.00 -1.71 0.00 0.00 66.02 61.18 1r1q s SER 87 CO 0.38 -0.43 0.55 1.56 1.20 0.00 0.00 173.24 176.50 1r1q h GLN 88 N 3.19 0.00 0.00 5.44 4.20 -1.93 -3.37 115.11 122.64 1r1q h GLN 88 Ca -0.48 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.23 1r1q h GLN 88 Cb 1.22 0.00 0.00 0.00 0.30 0.00 0.00 27.48 29.00 1r1q h GLN 88 CO 0.65 0.77 0.00 0.66 -0.67 0.00 0.00 178.83 180.23 1r1q h SER 89 N -1.00 0.00 -3.05 1.46 4.64 -1.99 -3.33 113.55 110.28 1r1q h SER 89 Ca -0.02 0.00 -0.61 0.00 -0.47 0.00 0.00 61.79 60.69 1r1q h SER 89 Cb 0.80 0.00 -0.40 0.00 -0.31 0.00 0.00 62.40 62.49 1r1q h SER 89 CO -0.01 0.00 -0.75 -0.44 -0.87 0.00 0.00 176.83 174.76 1r1q s SER 90 N -5.59 3.43 0.15 4.97 0.01 -1.26 -5.11 113.70 110.31 1r1q s SER 90 Ca 0.08 -3.18 -0.34 0.00 1.31 0.00 0.00 55.95 53.81 1r1q s SER 90 Cb 0.08 -1.08 -0.15 0.00 0.21 0.00 0.00 66.02 65.08 1r1q s SER 90 CO 0.63 -0.18 1.45 -2.65 0.41 0.00 0.00 173.24 172.90 1r1q n PRO 91 N 2.79 1.77 0.00 12.44 -0.02 -1.25 -0.90 135.00 149.83 1r1q n PRO 91 Ca 0.18 0.64 0.00 0.00 -2.02 0.00 0.00 63.50 62.30 1r1q n PRO 91 Cb 0.38 -2.33 0.00 0.00 -0.02 0.00 0.00 33.50 31.54 1r1q n PRO 91 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1r1q n GLY 92 N 2.83 1.03 3.99 -1.23 0.00 -1.26 -5.06 105.19 105.48 1r1q n GLY 92 Ca 0.16 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.99 1r1q n GLY 92 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1r1q s ASP 93 N -1.71 5.60 0.16 1.61 -0.00 -0.08 -4.99 116.67 117.26 1r1q s ASP 93 Ca 0.00 -0.17 0.10 0.00 -0.00 0.00 0.00 52.55 52.48 1r1q s ASP 93 Cb 0.00 -0.91 -0.04 0.00 -0.00 0.00 0.00 42.92 41.97 1r1q s ASP 93 CO 0.00 -0.83 -0.19 -0.36 -0.00 0.00 0.00 175.17 173.79 1r1q s PHE 94 N -2.48 2.45 0.11 4.23 0.08 -1.26 0.25 117.98 121.36 1r1q s PHE 94 Ca 0.54 -0.30 0.08 0.00 0.12 0.00 0.00 56.93 57.36 1r1q s PHE 94 Cb -0.10 -1.25 -0.04 0.00 -0.57 0.00 0.00 43.02 41.06 1r1q s PHE 94 CO 0.35 0.45 -0.20 -1.12 -0.10 0.00 0.00 175.22 174.60 1r1q s SER 95 N -2.47 2.46 -0.15 1.36 0.01 0.75 -0.82 113.70 114.84 1r1q s SER 95 Ca 0.20 -0.72 0.01 0.00 1.31 0.00 0.00 55.95 56.75 1r1q s SER 95 Cb -0.09 -0.13 -0.00 0.00 0.21 0.00 0.00 66.02 66.01 1r1q s SER 95 CO 0.11 0.02 -0.17 -0.63 0.41 0.00 0.00 173.24 172.98 1r1q s ILE 96 N -1.37 2.54 -0.17 1.44 1.01 0.35 -1.19 121.20 123.81 1r1q s ILE 96 Ca 0.07 -0.82 -0.06 0.00 0.00 0.00 0.00 60.65 59.85 1r1q s ILE 96 Cb -0.09 -2.06 -0.04 0.00 0.01 0.00 0.00 42.46 40.29 1r1q s ILE 96 CO 0.04 0.52 0.02 -0.44 0.00 0.00 0.00 174.94 175.09 1r1q s SER 97 N 0.76 5.28 -0.04 3.58 0.01 0.19 -0.57 113.70 122.92 1r1q s SER 97 Ca -0.07 -0.00 -0.00 0.00 1.31 0.00 0.00 55.95 57.19 1r1q s SER 97 Cb -0.16 -1.89 0.03 0.00 0.21 0.00 0.00 66.02 64.21 1r1q s SER 97 CO 0.00 0.17 -0.00 -0.69 0.41 0.00 0.00 173.24 173.14 1r1q s VAL 98 N 0.36 0.26 0.05 3.43 1.01 0.22 -1.07 120.40 124.66 1r1q s VAL 98 Ca 0.00 0.09 -0.31 0.00 0.00 0.00 0.00 61.98 61.76 1r1q s VAL 98 Cb -0.13 -0.37 -0.07 0.00 0.00 0.00 0.00 36.38 35.81 1r1q s VAL 98 CO 0.01 0.19 1.55 -0.60 0.00 0.00 0.00 175.10 176.25 1r1q s ARG 99 N 1.29 4.23 0.31 2.72 6.06 -0.05 -1.70 118.95 131.82 1r1q s ARG 99 Ca -0.06 2.20 0.04 0.00 -2.50 0.00 0.00 55.73 55.41 1r1q s ARG 99 Cb -0.13 -3.57 0.04 0.00 0.06 0.00 0.00 34.95 31.35 1r1q s ARG 99 CO -0.02 -0.67 0.31 0.72 -2.50 0.00 0.00 175.30 173.14 1r1q n HIS 100 N 5.44 -1.65 -0.32 5.12 8.25 0.25 -0.12 115.22 132.20 1r1q n HIS 100 Ca 0.15 -1.24 -0.04 0.00 -0.26 0.00 0.00 57.72 56.33 1r1q n HIS 100 Cb 0.42 -0.27 0.08 0.00 1.12 0.00 0.00 29.99 31.34 1r1q n HIS 100 CO 0.00 0.00 0.00 1.49 0.64 0.00 0.00 176.34 178.47 1r1q h GLU 101 N 0.00 1.16 -0.00 -0.41 4.81 -1.98 -3.31 114.58 114.85 1r1q h GLU 101 Ca -0.18 -0.10 0.00 0.00 -0.13 0.00 0.00 59.36 58.95 1r1q h GLU 101 Cb 0.70 -0.25 0.00 0.00 0.63 0.00 0.00 28.75 29.83 1r1q h GLU 101 CO 0.27 0.81 -0.00 -0.25 -0.73 0.00 0.00 179.01 179.10 1r1q n ASP 102 N -4.43 0.71 -1.19 1.04 10.43 -1.26 -5.01 116.55 116.83 1r1q n ASP 102 Ca 0.09 -0.85 -0.00 0.00 2.57 0.00 0.00 54.79 56.59 1r1q n ASP 102 Cb 0.05 0.31 0.00 0.00 1.84 0.00 0.00 41.12 43.32 1r1q n ASP 102 CO 0.00 0.00 0.00 -0.90 -1.07 0.00 0.00 177.20 175.23 1r1q n ASP 103 N -0.30 -0.16 -4.26 -2.24 5.68 -1.25 -5.15 116.55 108.87 1r1q n ASP 103 Ca 0.00 -1.09 -0.32 0.00 -0.50 0.00 0.00 54.79 52.88 1r1q n ASP 103 Cb 0.00 0.26 -0.16 0.00 -1.14 0.00 0.00 41.12 40.09 1r1q n ASP 103 CO 0.00 0.00 0.00 -0.69 -1.33 0.00 0.00 177.20 175.18 1r1q s VAL 104 N -2.61 2.36 0.25 2.12 1.01 -1.26 -0.58 120.40 121.69 1r1q s VAL 104 Ca 0.02 -0.91 0.09 0.00 0.00 0.00 0.00 61.98 61.19 1r1q s VAL 104 Cb -0.00 -1.94 -0.04 0.00 0.00 0.00 0.00 36.38 34.40 1r1q s VAL 104 CO 0.01 0.55 -0.03 -1.10 0.00 0.00 0.00 175.10 174.53 1r1q s GLN 105 N 0.40 2.24 0.00 2.72 -1.52 -0.69 -4.92 119.66 117.90 1r1q s GLN 105 Ca -0.15 -1.39 0.06 0.00 -1.95 0.00 0.00 55.36 51.92 1r1q s GLN 105 Cb -0.17 -2.16 -0.02 0.00 -0.22 0.00 0.00 33.01 30.45 1r1q s GLN 105 CO 0.07 0.38 -0.18 -1.01 -0.25 0.00 0.00 175.29 174.30 1r1q s HIS 106 N -2.20 1.58 0.09 0.91 3.76 -1.26 -0.61 115.29 117.55 1r1q s HIS 106 Ca 0.30 -0.32 0.08 0.00 -0.15 0.00 0.00 55.06 54.98 1r1q s HIS 106 Cb -0.07 -0.99 -0.03 0.00 1.11 0.00 0.00 32.58 32.60 1r1q s HIS 106 CO 0.19 0.00 -0.21 -0.06 -0.85 0.00 0.00 174.74 173.81 1r1q s PHE 107 N -0.53 1.82 -0.22 1.40 0.40 0.27 -4.96 117.98 116.16 1r1q s PHE 107 Ca 0.06 -0.40 -0.11 0.00 -0.60 0.00 0.00 56.93 55.88 1r1q s PHE 107 Cb -0.07 -1.02 -0.05 0.00 0.51 0.00 0.00 43.02 42.39 1r1q s PHE 107 CO -0.00 0.18 0.17 0.21 0.70 0.00 0.00 175.22 176.47 1r1q s LYS 108 N -1.70 4.13 -0.15 0.44 2.20 -1.26 -0.50 119.74 122.91 1r1q s LYS 108 Ca 0.07 -0.21 -0.29 0.00 -0.36 0.00 0.00 55.97 55.18 1r1q s LYS 108 Cb -0.10 -3.48 -0.03 0.00 -1.51 0.00 0.00 37.83 32.71 1r1q s LYS 108 CO 0.04 0.16 1.42 0.08 -0.36 0.00 0.00 175.35 176.69 1r1q s VAL 109 N 0.75 4.01 0.17 4.02 1.01 -0.00 -4.73 120.40 125.63 1r1q s VAL 109 Ca 0.09 1.21 -0.04 0.00 0.00 0.00 0.00 61.98 63.24 1r1q s VAL 109 Cb -0.12 -3.82 -0.05 0.00 0.00 0.00 0.00 36.38 32.38 1r1q s VAL 109 CO 0.02 -0.15 0.39 -0.04 0.00 0.00 0.00 175.10 175.32 1r1q s MET 110 N 3.82 3.59 0.06 2.72 1.00 0.18 -4.63 119.30 126.04 1r1q s MET 110 Ca 0.62 -0.16 0.01 0.00 0.00 0.00 0.00 55.69 56.16 1r1q s MET 110 Cb -0.25 -2.83 -0.03 0.00 0.00 0.00 0.00 34.83 31.71 1r1q s MET 110 CO 0.21 0.43 -0.05 1.03 0.00 0.00 0.00 175.02 176.64 1r1q s ARG 111 N -2.91 0.62 0.51 2.03 1.81 -1.26 -1.06 118.95 118.69 1r1q s ARG 111 Ca 0.40 -1.06 0.01 0.00 -1.72 0.00 0.00 55.73 53.36 1r1q s ARG 111 Cb -0.12 -0.05 0.01 0.00 -0.45 0.00 0.00 34.95 34.35 1r1q s ARG 111 CO 0.26 -0.04 0.09 -0.40 -0.68 0.00 0.00 175.30 174.54 1r1q n ASP 112 N 0.58 3.25 0.01 0.23 3.85 -1.16 -5.00 116.55 118.31 1r1q n ASP 112 Ca -0.17 -3.13 0.07 0.00 -0.71 0.00 0.00 54.79 50.85 1r1q n ASP 112 Cb 0.59 0.27 0.32 0.00 -1.35 0.00 0.00 41.12 40.94 1r1q n ASP 112 CO 0.00 0.00 0.00 0.35 -1.01 0.00 0.00 177.20 176.54 1r1q n THR 113 N -1.37 0.98 1.25 2.12 -2.24 -1.26 -0.99 114.28 112.76 1r1q n THR 113 Ca -0.17 0.25 0.13 0.00 -2.27 0.00 0.00 64.05 61.99 1r1q n THR 113 Cb 0.63 -1.00 0.35 0.00 -2.10 0.00 0.00 70.33 68.21 1r1q n THR 113 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 1r1q n LYS 114 N -1.53 1.94 -0.98 -0.78 5.02 -1.26 -4.96 118.16 115.61 1r1q n LYS 114 Ca 0.03 -1.37 0.00 0.00 -2.02 0.00 0.00 58.31 54.95 1r1q n LYS 114 Cb 0.17 -1.47 0.00 0.00 -0.02 0.00 0.00 35.03 33.72 1r1q n LYS 114 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1r1q n GLY 115 N 1.25 0.68 3.69 0.72 0.00 -0.17 -5.03 105.19 106.33 1r1q n GLY 115 Ca 0.17 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.87 1r1q n GLY 115 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1r1q s ASN 116 N -2.35 3.39 -0.02 1.61 0.01 -1.26 -4.84 114.94 111.49 1r1q s ASN 116 Ca 0.00 2.23 0.07 0.00 -0.71 0.00 0.00 52.86 54.45 1r1q s ASN 116 Cb 0.00 -2.57 -0.02 0.00 0.41 0.00 0.00 41.25 39.07 1r1q s ASN 116 CO 0.00 -2.79 -0.24 -0.31 -1.51 0.00 0.00 177.10 172.25 1r1q s TYR 117 N -2.45 2.39 0.12 2.20 2.02 -0.22 -2.99 117.35 118.42 1r1q s TYR 117 Ca 0.69 -0.39 -0.21 0.00 -0.37 0.00 0.00 57.07 56.79 1r1q s TYR 117 Cb -0.25 -1.51 0.06 0.00 -0.40 0.00 0.00 41.96 39.86 1r1q s TYR 117 CO 0.54 0.01 0.53 -0.59 -1.57 0.00 0.00 175.55 174.47 1r1q s PHE 118 N -0.65 -0.43 -0.15 2.71 -0.71 -0.22 -1.04 117.98 117.50 1r1q s PHE 118 Ca 0.10 0.27 0.05 0.00 -1.04 0.00 0.00 56.93 56.31 1r1q s PHE 118 Cb -0.10 0.42 -0.12 0.00 -1.21 0.00 0.00 43.02 42.01 1r1q s PHE 118 CO -0.00 -0.76 -0.08 1.28 -1.34 0.00 0.00 175.22 174.32 1r1q n LEU 119 N -0.12 1.98 0.00 -1.99 4.77 -1.26 -0.65 117.00 119.73 1r1q n LEU 119 Ca -0.17 -0.06 0.00 0.00 -0.03 0.00 0.00 56.01 55.75 1r1q n LEU 119 Cb 0.63 -0.27 0.00 0.00 -2.33 0.00 0.00 43.42 41.45 1r1q n LEU 119 CO 0.15 0.62 0.00 0.79 -1.33 0.00 0.00 177.39 177.62 1r1q n TRP 120 N -2.80 0.00 -0.04 -1.77 7.02 -1.26 -4.91 117.44 113.68 1r1q n TRP 120 Ca -0.26 0.00 -0.09 0.00 -1.02 0.00 0.00 57.50 56.14 1r1q n TRP 120 Cb 0.84 0.00 -0.03 0.00 -2.42 0.00 0.00 31.31 29.70 1r1q n TRP 120 CO 0.00 0.00 0.00 2.41 -2.02 0.00 0.00 177.69 178.08 1r1q n THR 121 N 0.00 0.46 -1.73 -0.99 -1.04 -1.26 -5.03 114.28 104.69 1r1q n THR 121 Ca 0.00 -0.12 -0.42 0.00 -2.04 0.00 0.00 64.05 61.46 1r1q n THR 121 Cb 0.00 -1.52 -0.02 0.00 -1.82 0.00 0.00 70.33 66.97 1r1q n THR 121 CO 0.00 0.00 0.00 1.21 -0.64 0.00 0.00 175.07 175.64 1r1q n GLU 122 N -3.31 2.61 -4.30 -2.82 4.07 -1.26 -5.02 120.64 110.62 1r1q n GLU 122 Ca -0.16 0.93 -0.27 0.00 -0.06 0.00 0.00 57.16 57.60 1r1q n GLU 122 Cb 0.62 -2.70 -0.09 0.00 -0.06 0.00 0.00 31.44 29.21 1r1q n GLU 122 CO 0.00 0.00 0.00 0.15 -0.06 0.00 0.00 177.13 177.22 1r1q s LYS 123 N -0.44 2.05 0.04 5.31 1.02 -1.26 -4.45 119.74 122.00 1r1q s LYS 123 Ca 0.65 -1.29 0.02 0.00 0.02 0.00 0.00 55.97 55.37 1r1q s LYS 123 Cb -0.52 -2.15 -0.02 0.00 -0.52 0.00 0.00 37.83 34.62 1r1q s LYS 123 CO 0.48 0.43 -0.07 -0.06 -0.92 0.00 0.00 175.35 175.21 1r1q s PHE 124 N -1.73 0.62 -0.67 3.18 0.08 -0.20 -4.95 117.98 114.30 1r1q s PHE 124 Ca 0.25 -0.47 0.24 0.00 0.12 0.00 0.00 56.93 57.07 1r1q s PHE 124 Cb -0.09 -0.38 0.91 0.00 -0.57 0.00 0.00 43.02 42.90 1r1q s PHE 124 CO 0.15 -0.09 1.73 -0.35 -0.10 0.00 0.00 175.22 176.56 1r1q n PRO 125 N 1.57 0.18 -3.66 0.24 -0.04 -1.26 -1.06 135.00 130.98 1r1q n PRO 125 Ca -0.22 0.29 -0.12 0.00 -0.04 0.00 0.00 63.50 63.41 1r1q n PRO 125 Cb 0.55 -1.77 -0.06 0.00 -0.04 0.00 0.00 33.50 32.18 1r1q n PRO 125 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 1r1q s SER 126 N -4.09 -0.26 0.31 3.54 1.04 -1.26 -4.84 113.70 108.13 1r1q s SER 126 Ca 0.08 -0.13 0.01 0.00 0.48 0.00 0.00 55.95 56.38 1r1q s SER 126 Cb 0.11 0.44 0.53 0.00 0.10 0.00 0.00 66.02 67.20 1r1q s SER 126 CO 0.46 -0.73 1.93 -0.07 0.98 0.00 0.00 173.24 175.80 1r1q h LEU 127 N 2.77 0.90 -0.65 2.42 3.38 -1.96 -2.19 115.31 119.98 1r1q h LEU 127 Ca -0.32 -0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.64 1r1q h LEU 127 Cb 1.22 -0.19 -0.03 0.00 0.09 0.00 0.00 40.66 41.75 1r1q h LEU 127 CO 0.45 0.59 0.38 0.78 0.09 0.00 0.00 178.44 180.73 1r1q h ASN 128 N 1.03 0.79 -0.14 -0.43 4.21 -1.99 -0.64 115.58 118.40 1r1q h ASN 128 Ca 0.37 -0.07 -0.10 0.00 1.21 0.00 0.00 56.30 57.70 1r1q h ASN 128 Cb 0.14 -0.20 -0.01 0.00 -1.12 0.00 0.00 38.32 37.13 1r1q h ASN 128 CO -0.13 0.63 -0.25 0.11 -1.29 0.00 0.00 177.43 176.51 1r1q h LYS 129 N 0.88 0.59 -0.08 0.81 1.79 -1.92 -0.88 116.57 117.76 1r1q h LYS 129 Ca 0.23 -0.23 0.01 0.00 -2.18 0.00 0.00 60.65 58.48 1r1q h LYS 129 Cb -0.01 -0.03 -0.01 0.00 -1.58 0.00 0.00 32.23 30.60 1r1q h LYS 129 CO -0.04 0.79 -0.01 1.25 -1.08 0.00 0.00 179.45 180.36 1r1q h LEU 130 N 0.52 -0.04 -0.49 2.94 6.46 -0.88 -1.58 115.31 122.23 1r1q h LEU 130 Ca 0.07 0.02 0.01 0.00 -0.12 0.00 0.00 57.88 57.86 1r1q h LEU 130 Cb 0.70 0.03 -0.03 0.00 -0.73 0.00 0.00 40.66 40.64 1r1q h LEU 130 CO 0.05 -0.01 0.31 0.58 -0.62 0.00 0.00 178.44 178.76 1r1q h VAL 131 N 0.02 1.10 -0.89 1.05 2.07 -0.89 -2.36 116.25 116.34 1r1q h VAL 131 Ca 0.04 -0.22 0.03 0.00 0.82 0.00 0.00 66.70 67.37 1r1q h VAL 131 Cb 0.05 0.41 -0.05 0.00 -1.52 0.00 0.00 31.29 30.17 1r1q h VAL 131 CO -0.07 0.12 0.58 -0.78 0.02 0.00 0.00 177.57 177.44 1r1q h ASP 132 N 0.64 0.96 -0.80 0.57 1.82 -1.05 -1.90 116.42 116.66 1r1q h ASP 132 Ca 0.19 -0.01 -0.02 0.00 -0.39 0.00 0.00 57.03 56.80 1r1q h ASP 132 Cb -0.04 -0.22 -0.04 0.00 0.68 0.00 0.00 39.33 39.71 1r1q h ASP 132 CO -0.06 0.66 0.43 0.22 -1.61 0.00 0.00 179.24 178.88 1r1q h TYR 133 N 1.12 1.12 -0.01 0.28 5.03 -0.79 -2.78 116.97 120.93 1r1q h TYR 133 Ca 0.36 -0.03 0.00 0.00 2.58 0.00 0.00 58.73 61.64 1r1q h TYR 133 Cb 0.00 -0.36 0.00 0.00 1.55 0.00 0.00 36.73 37.93 1r1q h TYR 133 CO -0.02 0.78 0.00 0.66 -1.32 0.00 0.00 178.16 178.27 1r1q n TYR 134 N -4.34 0.02 0.19 -3.82 4.02 -0.73 -1.78 117.16 110.71 1r1q n TYR 134 Ca 0.08 -0.01 0.06 0.00 -0.01 0.00 0.00 57.90 58.02 1r1q n TYR 134 Cb 0.11 0.00 0.30 0.00 -0.02 0.00 0.00 39.34 39.73 1r1q n TYR 134 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 1r1q h ARG 135 N 0.23 0.00 0.00 -0.72 3.08 -1.26 -0.04 114.38 115.67 1r1q h ARG 135 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 1r1q h ARG 135 Cb 0.05 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.10 1r1q h ARG 135 CO 0.00 0.36 0.00 0.25 -1.07 0.00 0.00 179.97 179.51 1r1q n THR 136 N -3.43 0.00 -5.03 2.04 -2.24 -1.08 -4.53 114.28 100.01 1r1q n THR 136 Ca 0.00 -0.10 -0.28 0.00 -2.27 0.00 0.00 64.05 61.40 1r1q n THR 136 Cb 0.54 1.79 -0.16 0.00 -2.10 0.00 0.00 70.33 70.40 1r1q n THR 136 CO 0.00 0.00 0.00 -0.89 -0.57 0.00 0.00 175.07 173.61 1r1q s THR 137 N -0.00 1.69 0.21 4.28 2.01 -0.74 -5.12 115.64 117.97 1r1q s THR 137 Ca 0.00 -0.88 -0.31 0.00 0.31 0.00 0.00 61.69 60.81 1r1q s THR 137 Cb 0.00 -1.43 -0.11 0.00 0.01 0.00 0.00 72.50 70.98 1r1q s THR 137 CO 0.00 0.48 1.57 -0.55 -0.69 0.00 0.00 174.62 175.43 1r1q s SER 138 N -0.23 6.53 0.35 3.53 0.15 -1.26 -4.30 113.70 118.47 1r1q s SER 138 Ca 0.01 2.72 0.24 0.00 0.70 0.00 0.00 55.95 59.62 1r1q s SER 138 Cb -0.11 -2.61 0.37 0.00 -1.71 0.00 0.00 66.02 61.97 1r1q s SER 138 CO 0.01 -0.84 1.55 -0.29 1.20 0.00 0.00 173.24 174.87 1r1q h ILE 139 N 3.79 0.00 -2.81 6.45 2.10 -1.11 -3.44 117.51 122.49 1r1q h ILE 139 Ca -0.44 -0.89 -0.64 0.00 1.08 0.00 0.00 64.86 63.97 1r1q h ILE 139 Cb 1.21 1.80 -0.07 0.00 -1.09 0.00 0.00 36.82 38.67 1r1q h ILE 139 CO 0.87 0.00 -0.37 -0.55 -1.08 0.00 0.00 178.15 177.02 1r1q s SER 140 N -5.72 6.54 0.00 2.19 0.15 -1.25 -4.99 113.70 110.62 1r1q s SER 140 Ca 0.07 0.65 0.24 0.00 0.70 0.00 0.00 55.95 57.60 1r1q s SER 140 Cb 0.07 -2.14 0.33 0.00 -1.71 0.00 0.00 66.02 62.57 1r1q s SER 140 CO 0.68 0.37 1.29 0.29 1.20 0.00 0.00 173.24 177.06 1r1q n LYS 141 N 1.99 0.04 -0.07 5.44 4.76 -1.26 -4.46 118.16 124.59 1r1q n LYS 141 Ca -0.17 -0.02 -0.12 0.00 -2.87 0.00 0.00 58.31 55.12 1r1q n LYS 141 Cb 0.54 -1.50 -0.15 0.00 -1.84 0.00 0.00 35.03 32.08 1r1q n LYS 141 CO 0.00 0.00 0.00 1.04 -1.37 0.00 0.00 177.40 177.07 1r1q n GLN 142 N -1.46 0.68 -4.38 1.97 6.02 -1.26 -5.00 117.38 113.94 1r1q n GLN 142 Ca 0.05 0.13 -0.20 0.00 -0.01 0.00 0.00 57.00 56.97 1r1q n GLN 142 Cb 0.34 -1.61 -0.10 0.00 1.02 0.00 0.00 30.24 29.89 1r1q n GLN 142 CO 0.00 0.00 0.00 0.15 -1.01 0.00 0.00 177.06 176.20 1r1q s LYS 143 N -2.53 1.61 -0.35 -1.09 3.01 -1.26 -5.13 119.74 114.00 1r1q s LYS 143 Ca -0.15 -1.91 -0.14 0.00 -1.01 0.00 0.00 55.97 52.76 1r1q s LYS 143 Cb 0.07 -0.40 -0.01 0.00 -1.01 0.00 0.00 37.83 36.48 1r1q s LYS 143 CO 0.78 -0.35 0.29 -1.14 0.51 0.00 0.00 175.35 175.43 1r1q s GLN 144 N -3.88 3.43 -0.08 1.68 0.74 -1.26 -4.36 119.66 115.93 1r1q s GLN 144 Ca 0.34 -0.63 -0.02 0.00 0.05 0.00 0.00 55.36 55.10 1r1q s GLN 144 Cb 0.06 -3.83 0.03 0.00 1.10 0.00 0.00 33.01 30.37 1r1q s GLN 144 CO 0.15 -0.52 0.03 0.08 -0.55 0.00 0.00 175.29 174.48 1r1q s VAL 145 N 1.81 0.23 -0.14 1.34 1.01 -1.26 -5.02 120.40 118.38 1r1q s VAL 145 Ca 0.08 0.11 -0.03 0.00 0.00 0.00 0.00 61.98 62.13 1r1q s VAL 145 Cb -0.17 -0.49 -0.03 0.00 0.00 0.00 0.00 36.38 35.69 1r1q s VAL 145 CO 0.11 0.15 -0.04 -0.36 0.00 0.00 0.00 175.10 174.96 1r1q s PHE 146 N 2.02 3.02 0.49 5.22 0.08 -1.26 -0.63 117.98 126.92 1r1q s PHE 146 Ca 0.04 -0.23 -0.23 0.00 0.12 0.00 0.00 56.93 56.63 1r1q s PHE 146 Cb -0.13 -1.92 -0.07 0.00 -0.57 0.00 0.00 43.02 40.33 1r1q s PHE 146 CO -0.05 0.04 1.27 1.28 -0.10 0.00 0.00 175.22 177.66 1r1q n LEU 147 N 3.28 4.53 -3.64 -0.37 4.77 -0.03 -4.25 117.00 121.29 1r1q n LEU 147 Ca -0.18 1.03 -0.11 0.00 -0.03 0.00 0.00 56.01 56.72 1r1q n LEU 147 Cb 0.53 -1.52 -0.05 0.00 -2.33 0.00 0.00 43.42 40.05 1r1q n LEU 147 CO 0.32 -0.76 0.16 0.00 -1.33 0.00 0.00 177.39 175.79 1r1q s ARG 148 N -2.51 1.04 0.00 3.23 1.70 -0.79 -4.37 118.95 117.25 1r1q s ARG 148 Ca 0.66 -0.62 0.05 0.00 -0.47 0.00 0.00 55.73 55.35 1r1q s ARG 148 Cb -0.46 0.46 0.04 0.00 -0.57 0.00 0.00 34.95 34.42 1r1q s ARG 148 CO 0.54 -0.40 0.66 -0.25 -1.08 0.00 0.00 175.30 174.77