#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1r1s n ILE 55 N 0.00 0.18 -1.82 2.12 5.41 -1.26 -5.01 119.36 118.98 1r1s n ILE 55 Ca 0.00 -0.59 -0.39 0.00 1.00 0.00 0.00 62.75 62.78 1r1s n ILE 55 Cb 0.00 1.26 0.03 0.00 -0.71 0.00 0.00 39.64 40.22 1r1s n ILE 55 CO 0.00 0.00 0.00 -0.70 0.00 0.00 0.00 176.55 175.85 1r1s s GLU 56 N -1.55 3.30 0.62 0.38 2.56 -1.26 -4.94 118.70 117.81 1r1s s GLU 56 Ca 0.27 2.25 -0.17 0.00 0.00 0.00 0.00 54.97 57.31 1r1s s GLU 56 Cb 0.18 -2.36 -0.02 0.00 2.00 0.00 0.00 34.13 33.93 1r1s s GLU 56 CO 0.26 -1.07 1.13 -0.06 -0.56 0.00 0.00 175.26 174.96 1r1s s PHE 57 N -1.29 2.57 0.58 5.30 0.08 -1.26 -4.99 117.98 118.97 1r1s s PHE 57 Ca 0.69 1.55 -0.20 0.00 0.12 0.00 0.00 56.93 59.08 1r1s s PHE 57 Cb -0.40 -3.26 -0.04 0.00 -0.57 0.00 0.00 43.02 38.75 1r1s s PHE 57 CO 0.49 -1.78 1.32 -2.30 -0.10 0.00 0.00 175.22 172.85 1r1s n PRO 58 N -2.00 1.46 0.18 0.24 -0.02 -1.26 -4.89 135.00 128.70 1r1s n PRO 58 Ca 0.11 0.55 0.17 0.00 -2.02 0.00 0.00 63.50 62.31 1r1s n PRO 58 Cb 0.51 -2.54 0.79 0.00 -0.02 0.00 0.00 33.50 32.25 1r1s n PRO 58 CO 0.00 0.00 0.00 1.05 1.98 0.00 0.00 175.50 178.53 1r1s h GLU 59 N 1.07 0.00 -0.30 -0.52 4.11 -2.03 -1.76 114.58 115.15 1r1s h GLU 59 Ca -0.51 0.00 0.00 0.00 0.07 0.00 0.00 59.36 58.92 1r1s h GLU 59 Cb 1.32 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.57 1r1s h GLU 59 CO 0.55 0.00 0.00 -2.67 0.07 0.00 0.00 179.01 176.96 1r1s n TRP 60 N -3.92 0.39 -3.34 2.06 4.27 -1.26 -4.81 117.44 110.82 1r1s n TRP 60 Ca 0.03 -0.19 -0.42 0.00 -3.89 0.00 0.00 57.50 53.02 1r1s n TRP 60 Cb 0.36 0.00 -0.09 0.00 -1.36 0.00 0.00 31.31 30.22 1r1s n TRP 60 CO 0.00 0.00 0.00 0.12 -2.29 0.00 0.00 177.69 175.52 1r1s s PHE 61 N -1.61 3.18 -0.37 -2.67 2.19 -0.66 -1.24 117.98 116.80 1r1s s PHE 61 Ca 0.35 -0.22 0.03 0.00 0.33 0.00 0.00 56.93 57.42 1r1s s PHE 61 Cb 0.20 -2.81 0.11 0.00 -1.31 0.00 0.00 43.02 39.20 1r1s s PHE 61 CO 0.28 -0.60 0.12 -1.01 1.83 0.00 0.00 175.22 175.84 1r1s s HIS 62 N 2.11 2.94 0.48 10.12 3.76 -0.39 -4.80 115.29 129.51 1r1s s HIS 62 Ca 0.12 -2.64 0.18 0.00 -0.15 0.00 0.00 55.06 52.57 1r1s s HIS 62 Cb -0.17 -2.48 1.19 0.00 1.11 0.00 0.00 32.58 32.23 1r1s s HIS 62 CO 0.13 -0.88 2.00 1.05 -0.85 0.00 0.00 174.74 176.19 1r1s h GLU 63 N 7.45 0.21 -0.01 1.40 4.11 -1.94 -2.84 114.58 122.95 1r1s h GLU 63 Ca -0.07 -0.01 0.00 0.00 0.07 0.00 0.00 59.36 59.35 1r1s h GLU 63 Cb 0.99 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 30.19 1r1s h GLU 63 CO 0.53 0.14 -0.53 0.41 0.07 0.00 0.00 179.01 179.63 1r1s n GLY 64 N -1.56 -0.10 3.72 1.06 0.00 -1.26 -1.77 105.19 105.28 1r1s n GLY 64 Ca 0.08 -0.62 -0.42 0.00 0.00 0.00 0.00 46.02 45.07 1r1s n GLY 64 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1r1s s LEU 65 N -2.50 4.39 0.86 0.99 2.96 -1.07 -4.99 118.68 119.31 1r1s s LEU 65 Ca 0.16 2.31 -0.12 0.00 -0.22 0.00 0.00 54.13 56.26 1r1s s LEU 65 Cb 0.17 -3.59 0.11 0.00 0.50 0.00 0.00 46.19 43.38 1r1s s LEU 65 CO 0.59 -0.59 1.10 -0.94 -1.32 0.00 0.00 176.35 175.20 1r1s s SER 66 N 0.85 3.88 0.26 3.68 1.04 -1.26 -4.72 113.70 117.43 1r1s s SER 66 Ca 0.61 1.31 -0.02 0.00 0.48 0.00 0.00 55.95 58.33 1r1s s SER 66 Cb -0.36 -1.99 0.53 0.00 0.10 0.00 0.00 66.02 64.30 1r1s s SER 66 CO 0.33 -2.36 1.74 -0.09 0.98 0.00 0.00 173.24 173.83 1r1s h ARG 67 N -1.36 0.49 -0.02 4.02 2.43 -1.95 0.48 114.38 118.48 1r1s h ARG 67 Ca -0.49 -0.03 -0.14 0.00 -0.81 0.00 0.00 59.98 58.51 1r1s h ARG 67 Cb 1.29 -0.11 0.01 0.00 -0.42 0.00 0.00 29.97 30.74 1r1s h ARG 67 CO 0.58 0.33 -0.53 1.25 -1.51 0.00 0.00 179.97 180.09 1r1s h HIS 68 N 0.51 0.57 -0.63 2.20 2.76 -1.99 -1.62 115.15 116.94 1r1s h HIS 68 Ca 0.46 -0.30 -0.02 0.00 -2.20 0.00 0.00 60.37 58.30 1r1s h HIS 68 Cb 0.70 -0.07 -0.03 0.00 1.55 0.00 0.00 27.41 29.56 1r1s h HIS 68 CO -0.13 1.10 0.30 1.96 -1.30 0.00 0.00 177.93 179.86 1r1s h GLN 69 N -0.12 0.89 -0.49 5.26 4.20 -1.85 -1.64 115.11 121.36 1r1s h GLN 69 Ca -0.06 -0.12 -0.07 0.00 0.06 0.00 0.00 58.65 58.46 1r1s h GLN 69 Cb 1.23 -0.17 -0.02 0.00 0.30 0.00 0.00 27.48 28.83 1r1s h GLN 69 CO 0.11 0.69 0.03 0.00 -0.67 0.00 0.00 178.83 178.99 1r1s h ALA 70 N 1.44 0.66 0.49 3.87 0.00 0.26 -1.12 119.26 124.86 1r1s h ALA 70 Ca 0.22 -0.26 -0.02 0.00 0.00 0.00 0.00 54.91 54.84 1r1s h ALA 70 Cb 0.10 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 17.71 1r1s h ALA 70 CO -0.03 0.43 -0.24 0.93 0.00 0.00 0.00 179.25 180.35 1r1s h GLU 71 N 0.71 -0.64 -0.81 0.00 5.08 -1.03 -1.39 114.58 116.50 1r1s h GLU 71 Ca 0.14 0.04 0.19 0.00 -1.00 0.00 0.00 59.36 58.73 1r1s h GLU 71 Cb 0.46 0.15 -0.14 0.00 0.50 0.00 0.00 28.75 29.72 1r1s h GLU 71 CO 0.02 -0.41 -0.02 -0.91 -1.00 0.00 0.00 179.01 176.69 1r1s h ASN 72 N -0.71 -0.43 0.33 1.42 2.35 -1.24 -0.47 115.58 116.83 1r1s h ASN 72 Ca -0.07 0.22 -0.00 0.00 -0.55 0.00 0.00 56.30 55.90 1r1s h ASN 72 Cb 0.53 0.39 -0.02 0.00 0.05 0.00 0.00 38.32 39.27 1r1s h ASN 72 CO 0.11 -0.22 -0.30 0.25 -1.65 0.00 0.00 177.43 175.62 1r1s h LEU 73 N 0.08 -0.82 -0.38 1.61 5.85 -1.10 -3.29 115.31 117.26 1r1s h LEU 73 Ca 0.44 0.07 -0.03 0.00 0.84 0.00 0.00 57.88 59.21 1r1s h LEU 73 Cb 0.79 0.27 -0.00 0.00 0.37 0.00 0.00 40.66 42.09 1r1s h LEU 73 CO -0.73 -0.44 -0.12 -0.07 -0.34 0.00 0.00 178.44 176.74 1r1s h LEU 74 N -0.65 0.00 -2.01 2.25 3.38 -1.06 -1.33 115.31 115.89 1r1s h LEU 74 Ca -0.02 0.00 0.15 0.00 0.09 0.00 0.00 57.88 58.10 1r1s h LEU 74 Cb 0.59 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.32 1r1s h LEU 74 CO -0.05 0.12 0.43 0.24 0.09 0.00 0.00 178.44 179.27 1r1s h MET 75 N 0.00 0.00 -0.19 1.13 2.86 -1.15 -1.24 114.93 116.34 1r1s h MET 75 Ca -0.00 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.64 1r1s h MET 75 Cb 0.96 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.62 1r1s h MET 75 CO 0.02 0.00 0.00 0.41 1.06 0.00 0.00 176.91 178.40 1r1s n GLY 76 N -1.59 0.04 3.65 8.32 0.00 -0.50 -4.88 105.19 110.23 1r1s n GLY 76 Ca 0.10 -0.28 -0.29 0.00 0.00 0.00 0.00 46.02 45.54 1r1s n GLY 76 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1r1s s LYS 77 N -1.74 2.02 0.45 1.61 1.02 -0.47 -5.13 119.74 117.49 1r1s s LYS 77 Ca 0.22 -2.22 0.00 0.00 0.02 0.00 0.00 55.97 53.99 1r1s s LYS 77 Cb 0.11 -1.39 -0.01 0.00 -0.52 0.00 0.00 37.83 36.03 1r1s s LYS 77 CO 0.16 -0.25 0.67 -0.51 -0.92 0.00 0.00 175.35 174.50 1r1s s ASP 78 N -3.74 5.87 0.09 2.83 -0.00 -1.26 -4.98 116.67 115.48 1r1s s ASP 78 Ca 0.22 0.31 -0.36 0.00 -0.00 0.00 0.00 52.55 52.71 1r1s s ASP 78 Cb 0.05 -1.57 -0.18 0.00 -0.00 0.00 0.00 42.92 41.23 1r1s s ASP 78 CO 0.11 -0.68 1.12 0.00 -0.00 0.00 0.00 175.17 175.73 1r1s n ILE 79 N -2.07 0.45 0.00 0.77 3.06 -1.26 -2.37 119.36 117.94 1r1s n ILE 79 Ca 0.01 -0.11 0.00 0.00 -2.50 0.00 0.00 62.75 60.15 1r1s n ILE 79 Cb 0.58 -0.48 0.00 0.00 0.54 0.00 0.00 39.64 40.27 1r1s n ILE 79 CO 0.00 0.00 0.00 0.61 -2.50 0.00 0.00 176.55 174.66 1r1s n GLY 80 N 1.99 3.12 3.74 4.50 0.00 -0.77 -4.82 105.19 112.96 1r1s n GLY 80 Ca 0.18 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.82 1r1s n GLY 80 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1r1s s PHE 81 N -2.94 2.18 0.15 1.61 0.40 -1.00 -1.55 117.98 116.84 1r1s s PHE 81 Ca 0.00 1.41 -0.17 0.00 -0.60 0.00 0.00 56.93 57.56 1r1s s PHE 81 Cb 0.00 -3.78 0.04 0.00 0.51 0.00 0.00 43.02 39.78 1r1s s PHE 81 CO 0.00 -2.98 0.46 -0.59 0.70 0.00 0.00 175.22 172.82 1r1s s PHE 82 N -1.32 -0.21 0.22 0.36 -0.71 -1.26 -0.27 117.98 114.79 1r1s s PHE 82 Ca 0.76 -0.11 0.01 0.00 -1.04 0.00 0.00 56.93 56.55 1r1s s PHE 82 Cb -0.40 0.33 -0.05 0.00 -1.21 0.00 0.00 43.02 41.70 1r1s s PHE 82 CO 0.45 -0.79 0.07 0.96 -1.34 0.00 0.00 175.22 174.57 1r1s s ILE 83 N -3.82 0.46 -0.04 -4.49 -5.25 -0.38 -4.87 121.20 102.81 1r1s s ILE 83 Ca 0.05 -1.99 0.06 0.00 -0.99 0.00 0.00 60.65 57.79 1r1s s ILE 83 Cb 0.01 -2.43 -0.01 0.00 2.95 0.00 0.00 42.46 42.98 1r1s s ILE 83 CO -0.09 -0.17 -0.24 -0.63 -1.79 0.00 0.00 174.94 172.03 1r1s s ILE 84 N -3.82 1.90 0.05 8.37 1.01 -0.37 -1.70 121.20 126.63 1r1s s ILE 84 Ca 0.33 -1.00 -0.00 0.00 0.00 0.00 0.00 60.65 59.98 1r1s s ILE 84 Cb 0.07 -1.60 -0.04 0.00 0.01 0.00 0.00 42.46 40.91 1r1s s ILE 84 CO 0.10 0.53 -0.03 0.00 0.00 0.00 0.00 174.94 175.54 1r1s s ARG 85 N -0.30 0.56 0.13 2.79 1.70 -0.36 -1.26 118.95 122.21 1r1s s ARG 85 Ca 0.02 -1.08 -0.31 0.00 -0.47 0.00 0.00 55.73 53.88 1r1s s ARG 85 Cb -0.12 0.14 -0.09 0.00 -0.57 0.00 0.00 34.95 34.32 1r1s s ARG 85 CO 0.02 -0.09 1.46 0.00 -1.08 0.00 0.00 175.30 175.61 1r1s s ALA 86 N -3.29 3.66 0.26 7.88 0.00 -0.73 -0.78 121.76 128.77 1r1s s ALA 86 Ca 0.02 1.21 -0.30 0.00 0.00 0.00 0.00 51.96 52.90 1r1s s ALA 86 Cb 0.03 -3.57 -0.14 0.00 0.00 0.00 0.00 23.12 19.45 1r1s s ALA 86 CO -0.07 -0.67 1.17 0.45 0.00 0.00 0.00 175.76 176.64 1r1s n SER 87 N 3.94 1.86 -0.06 0.00 2.88 -0.15 -4.71 113.62 117.37 1r1s n SER 87 Ca 0.12 1.17 -0.21 0.00 -1.33 0.00 0.00 58.87 58.62 1r1s n SER 87 Cb 0.41 -1.33 -0.13 0.00 -0.75 0.00 0.00 64.21 62.41 1r1s n SER 87 CO 0.00 0.00 0.00 1.67 -1.23 0.00 0.00 175.04 175.48 1r1s n GLN 88 N 1.21 0.69 0.17 -1.46 7.27 -1.26 -4.36 117.38 119.64 1r1s n GLN 88 Ca 0.10 0.25 0.06 0.00 0.07 0.00 0.00 57.00 57.49 1r1s n GLN 88 Cb 0.31 -1.63 0.12 0.00 2.41 0.00 0.00 30.24 31.44 1r1s n GLN 88 CO 0.00 0.00 0.00 0.66 0.07 0.00 0.00 177.06 177.79 1r1s h SER 89 N -0.13 0.00 -3.45 1.69 4.64 -1.99 -3.38 113.55 110.93 1r1s h SER 89 Ca -0.49 0.00 -0.61 0.00 -0.47 0.00 0.00 61.79 60.22 1r1s h SER 89 Cb 1.89 0.00 -0.40 0.00 -0.31 0.00 0.00 62.40 63.58 1r1s h SER 89 CO -0.04 0.33 -0.73 -0.44 -0.87 0.00 0.00 176.83 175.07 1r1s s SER 90 N -6.35 4.09 0.19 4.97 0.01 -1.26 -5.11 113.70 110.24 1r1s s SER 90 Ca 0.04 -2.14 -0.33 0.00 1.31 0.00 0.00 55.95 54.84 1r1s s SER 90 Cb 0.07 -1.13 -0.13 0.00 0.21 0.00 0.00 66.02 65.04 1r1s s SER 90 CO 0.71 -0.35 1.57 -2.65 0.41 0.00 0.00 173.24 172.93 1r1s n PRO 91 N 4.22 2.26 0.00 12.44 -0.02 -1.26 -0.85 135.00 151.78 1r1s n PRO 91 Ca 0.03 0.81 0.00 0.00 -2.02 0.00 0.00 63.50 62.32 1r1s n PRO 91 Cb 0.39 -2.57 0.00 0.00 -0.02 0.00 0.00 33.50 31.30 1r1s n PRO 91 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1r1s n GLY 92 N 3.16 3.25 3.86 -1.23 0.00 -1.26 -5.07 105.19 107.90 1r1s n GLY 92 Ca 0.15 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.88 1r1s n GLY 92 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1r1s s ASP 93 N -0.85 4.11 0.16 1.61 -0.00 -0.03 -4.97 116.67 116.71 1r1s s ASP 93 Ca 0.00 0.83 0.09 0.00 -0.00 0.00 0.00 52.55 53.47 1r1s s ASP 93 Cb 0.00 -1.33 -0.04 0.00 -0.00 0.00 0.00 42.92 41.54 1r1s s ASP 93 CO 0.00 -2.16 -0.20 -0.36 -0.00 0.00 0.00 175.17 172.45 1r1s s PHE 94 N -3.48 1.91 0.01 4.23 0.08 -1.26 -0.98 117.98 118.49 1r1s s PHE 94 Ca 0.63 -0.44 0.03 0.00 0.12 0.00 0.00 56.93 57.27 1r1s s PHE 94 Cb -0.12 -0.96 -0.01 0.00 -0.57 0.00 0.00 43.02 41.36 1r1s s PHE 94 CO 0.51 0.35 -0.10 -1.12 -0.10 0.00 0.00 175.22 174.76 1r1s s SER 95 N -2.60 1.22 -0.22 1.36 0.01 0.04 -1.82 113.70 111.70 1r1s s SER 95 Ca 0.16 -0.27 -0.05 0.00 1.31 0.00 0.00 55.95 57.10 1r1s s SER 95 Cb -0.07 -0.11 -0.02 0.00 0.21 0.00 0.00 66.02 66.04 1r1s s SER 95 CO 0.07 0.07 0.00 -0.63 0.41 0.00 0.00 173.24 173.16 1r1s s ILE 96 N -0.46 3.81 -0.11 1.44 1.01 -0.73 -1.23 121.20 124.93 1r1s s ILE 96 Ca 0.02 -0.35 -0.02 0.00 0.00 0.00 0.00 60.65 60.30 1r1s s ILE 96 Cb -0.05 -2.74 -0.03 0.00 0.01 0.00 0.00 42.46 39.65 1r1s s ILE 96 CO 0.00 0.40 -0.04 -0.44 0.00 0.00 0.00 174.94 174.86 1r1s s SER 97 N 1.33 4.80 -0.01 3.58 0.01 -0.69 -0.63 113.70 122.09 1r1s s SER 97 Ca 0.04 -0.05 0.01 0.00 1.31 0.00 0.00 55.95 57.26 1r1s s SER 97 Cb -0.15 -1.52 -0.00 0.00 0.21 0.00 0.00 66.02 64.56 1r1s s SER 97 CO 0.00 0.27 -0.04 -0.69 0.41 0.00 0.00 173.24 173.19 1r1s s VAL 98 N -0.23 0.31 -0.05 3.43 1.01 -0.41 -1.25 120.40 123.22 1r1s s VAL 98 Ca 0.04 -0.16 -0.30 0.00 0.00 0.00 0.00 61.98 61.56 1r1s s VAL 98 Cb -0.13 -0.28 -0.03 0.00 0.00 0.00 0.00 36.38 35.95 1r1s s VAL 98 CO 0.02 0.09 1.08 -0.60 0.00 0.00 0.00 175.10 175.69 1r1s s ARG 99 N -0.02 4.44 0.00 2.72 6.06 0.63 -1.63 118.95 131.15 1r1s s ARG 99 Ca 0.01 1.52 0.00 0.00 -2.50 0.00 0.00 55.73 54.76 1r1s s ARG 99 Cb -0.02 -3.50 0.00 0.00 0.06 0.00 0.00 34.95 31.48 1r1s s ARG 99 CO -0.00 -0.28 0.00 0.72 -2.50 0.00 0.00 175.30 173.23 1r1s n HIS 100 N 4.68 0.00 0.04 5.12 8.25 0.22 -1.84 115.22 131.69 1r1s n HIS 100 Ca 0.09 0.00 -0.12 0.00 -0.26 0.00 0.00 57.72 57.42 1r1s n HIS 100 Cb 0.48 0.00 -0.09 0.00 1.12 0.00 0.00 29.99 31.50 1r1s n HIS 100 CO 0.00 0.00 0.00 1.49 0.64 0.00 0.00 176.34 178.47 1r1s h GLU 101 N 0.00 -0.14 -0.01 -0.41 4.81 -1.98 -3.30 114.58 113.56 1r1s h GLU 101 Ca 0.00 0.01 0.00 0.00 -0.13 0.00 0.00 59.36 59.24 1r1s h GLU 101 Cb 0.00 0.03 0.00 0.00 0.63 0.00 0.00 28.75 29.41 1r1s h GLU 101 CO 0.00 0.31 -0.01 -0.25 -0.73 0.00 0.00 179.01 178.33 1r1s n ASP 102 N -4.92 1.63 -2.28 1.04 10.43 -1.26 -4.96 116.55 116.23 1r1s n ASP 102 Ca -0.08 -1.32 -0.04 0.00 2.57 0.00 0.00 54.79 55.92 1r1s n ASP 102 Cb 0.26 0.03 0.02 0.00 1.84 0.00 0.00 41.12 43.27 1r1s n ASP 102 CO 0.00 0.00 0.00 -0.90 -1.07 0.00 0.00 177.20 175.23 1r1s n ASP 103 N 0.40 -1.34 -4.18 -2.24 5.75 -1.24 -5.14 116.55 108.55 1r1s n ASP 103 Ca 0.05 -1.86 -0.32 0.00 -0.01 0.00 0.00 54.79 52.65 1r1s n ASP 103 Cb 0.20 2.22 -0.17 0.00 -1.03 0.00 0.00 41.12 42.34 1r1s n ASP 103 CO 0.00 0.00 0.00 -0.69 -0.11 0.00 0.00 177.20 176.40 1r1s s VAL 104 N -2.35 1.99 0.33 2.12 1.01 -1.26 0.72 120.40 122.96 1r1s s VAL 104 Ca 0.12 -0.96 0.09 0.00 0.00 0.00 0.00 61.98 61.24 1r1s s VAL 104 Cb -0.03 -1.74 -0.06 0.00 0.00 0.00 0.00 36.38 34.56 1r1s s VAL 104 CO 0.06 0.54 -0.04 -1.10 0.00 0.00 0.00 175.10 174.56 1r1s s GLN 105 N 0.61 1.99 -0.02 2.72 -1.52 -0.65 -4.90 119.66 117.89 1r1s s GLN 105 Ca -0.13 -1.77 0.02 0.00 -1.95 0.00 0.00 55.36 51.54 1r1s s GLN 105 Cb -0.17 -1.88 -0.00 0.00 -0.22 0.00 0.00 33.01 30.75 1r1s s GLN 105 CO 0.03 0.17 -0.08 -1.01 -0.25 0.00 0.00 175.29 174.15 1r1s s HIS 106 N -2.52 0.84 -0.00 0.91 3.76 -1.26 -1.28 115.29 115.73 1r1s s HIS 106 Ca 0.33 -0.19 0.05 0.00 -0.15 0.00 0.00 55.06 55.11 1r1s s HIS 106 Cb -0.00 -0.58 -0.01 0.00 1.11 0.00 0.00 32.58 33.09 1r1s s HIS 106 CO 0.18 -0.06 -0.17 -0.06 -0.85 0.00 0.00 174.74 173.79 1r1s s PHE 107 N 0.04 1.48 -0.15 1.40 0.40 0.20 -4.99 117.98 116.36 1r1s s PHE 107 Ca -0.00 -0.29 -0.17 0.00 -0.60 0.00 0.00 56.93 55.86 1r1s s PHE 107 Cb -0.06 -0.94 -0.04 0.00 0.51 0.00 0.00 43.02 42.49 1r1s s PHE 107 CO 0.00 -0.01 0.44 0.21 0.70 0.00 0.00 175.22 176.56 1r1s s LYS 108 N -0.53 4.27 -0.26 0.44 2.20 -1.26 -1.77 119.74 122.83 1r1s s LYS 108 Ca 0.06 0.34 -0.29 0.00 -0.36 0.00 0.00 55.97 55.72 1r1s s LYS 108 Cb -0.07 -3.48 0.01 0.00 -1.51 0.00 0.00 37.83 32.78 1r1s s LYS 108 CO -0.00 0.08 1.14 0.08 -0.36 0.00 0.00 175.35 176.28 1r1s s VAL 109 N 0.91 4.46 0.06 4.02 1.01 -0.75 -4.71 120.40 125.39 1r1s s VAL 109 Ca 0.23 1.72 -0.10 0.00 0.00 0.00 0.00 61.98 63.83 1r1s s VAL 109 Cb -0.15 -4.27 -0.06 0.00 0.00 0.00 0.00 36.38 31.91 1r1s s VAL 109 CO 0.09 -0.33 0.38 -0.04 0.00 0.00 0.00 175.10 175.20 1r1s s MET 110 N 3.57 3.76 0.13 2.72 1.00 -0.29 -4.59 119.30 125.59 1r1s s MET 110 Ca 0.48 0.18 0.06 0.00 0.00 0.00 0.00 55.69 56.41 1r1s s MET 110 Cb -0.15 -3.04 -0.04 0.00 0.00 0.00 0.00 34.83 31.60 1r1s s MET 110 CO 0.14 0.59 -0.14 1.03 0.00 0.00 0.00 175.02 176.64 1r1s s ARG 111 N -1.76 1.04 0.51 2.03 1.81 -1.26 -1.32 118.95 119.99 1r1s s ARG 111 Ca 0.31 -1.26 0.02 0.00 -1.72 0.00 0.00 55.73 53.08 1r1s s ARG 111 Cb -0.14 -0.91 -0.01 0.00 -0.45 0.00 0.00 34.95 33.44 1r1s s ARG 111 CO 0.17 0.17 0.05 0.16 -0.68 0.00 0.00 175.30 175.17 1r1s s ASP 112 N -2.49 4.18 0.47 0.23 3.84 -1.19 -5.00 116.67 116.71 1r1s s ASP 112 Ca 0.10 -1.59 0.21 0.00 -0.00 0.00 0.00 52.55 51.26 1r1s s ASP 112 Cb -0.05 0.47 1.16 0.00 -1.38 0.00 0.00 42.92 43.11 1r1s s ASP 112 CO 0.03 -0.86 1.99 0.71 -0.00 0.00 0.00 175.17 177.04 1r1s h THR 113 N 1.30 0.86 0.00 2.11 1.35 -2.02 0.10 112.91 116.61 1r1s h THR 113 Ca -0.43 -0.73 0.00 0.00 -0.55 0.00 0.00 66.41 64.70 1r1s h THR 113 Cb 1.31 1.43 0.00 0.00 -1.73 0.00 0.00 68.15 69.16 1r1s h THR 113 CO 0.73 0.19 0.00 0.29 -0.25 0.00 0.00 175.52 176.47 1r1s n LYS 114 N -3.91 0.70 -0.55 4.72 4.01 -1.26 -4.89 118.16 116.99 1r1s n LYS 114 Ca -0.02 0.01 0.00 0.00 -0.51 0.00 0.00 58.31 57.79 1r1s n LYS 114 Cb 0.28 -1.50 0.00 0.00 -0.51 0.00 0.00 35.03 33.30 1r1s n LYS 114 CO 0.00 0.00 0.00 0.41 -1.11 0.00 0.00 177.40 176.70 1r1s n GLY 115 N 0.89 0.73 3.69 0.72 0.00 0.36 -5.05 105.19 106.53 1r1s n GLY 115 Ca 0.18 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.89 1r1s n GLY 115 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1r1s s ASN 116 N -2.10 3.31 -0.06 1.61 0.01 -1.26 -4.82 114.94 111.63 1r1s s ASN 116 Ca 0.00 2.18 0.03 0.00 -0.71 0.00 0.00 52.86 54.36 1r1s s ASN 116 Cb 0.00 -2.57 -0.03 0.00 0.41 0.00 0.00 41.25 39.07 1r1s s ASN 116 CO 0.00 -2.85 -0.13 -0.31 -1.51 0.00 0.00 177.10 172.30 1r1s s TYR 117 N -2.56 2.74 0.14 2.20 2.02 0.51 -3.15 117.35 119.24 1r1s s TYR 117 Ca 0.67 -0.19 -0.20 0.00 -0.37 0.00 0.00 57.07 56.99 1r1s s TYR 117 Cb -0.23 -1.66 0.05 0.00 -0.40 0.00 0.00 41.96 39.72 1r1s s TYR 117 CO 0.56 0.16 0.50 -0.59 -1.57 0.00 0.00 175.55 174.61 1r1s s PHE 118 N -0.63 -0.38 -0.06 2.71 -0.71 -0.43 -0.87 117.98 117.61 1r1s s PHE 118 Ca 0.09 0.14 0.05 0.00 -1.04 0.00 0.00 56.93 56.18 1r1s s PHE 118 Cb -0.11 0.41 -0.07 0.00 -1.21 0.00 0.00 43.02 42.03 1r1s s PHE 118 CO 0.01 -0.77 0.02 1.28 -1.34 0.00 0.00 175.22 174.43 1r1s n LEU 119 N -0.25 0.00 0.00 -1.99 4.77 -1.26 -1.14 117.00 117.13 1r1s n LEU 119 Ca -0.17 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.81 1r1s n LEU 119 Cb 0.64 0.14 0.00 0.00 -2.33 0.00 0.00 43.42 41.87 1r1s n LEU 119 CO 0.15 0.14 0.00 0.79 -1.33 0.00 0.00 177.39 177.14 1r1s n TRP 120 N -2.20 0.00 0.02 -1.77 7.02 -1.26 -4.92 117.44 114.32 1r1s n TRP 120 Ca -0.09 0.00 -0.02 0.00 -1.02 0.00 0.00 57.50 56.37 1r1s n TRP 120 Cb 0.68 0.00 -0.01 0.00 -2.42 0.00 0.00 31.31 29.56 1r1s n TRP 120 CO 0.00 0.00 0.00 2.41 -2.02 0.00 0.00 177.69 178.08 1r1s n THR 121 N 0.00 1.11 -1.95 -0.99 -1.04 -1.26 -5.05 114.28 105.10 1r1s n THR 121 Ca 0.00 0.29 -0.39 0.00 -2.04 0.00 0.00 64.05 61.91 1r1s n THR 121 Cb 0.00 -1.70 0.01 0.00 -1.82 0.00 0.00 70.33 66.82 1r1s n THR 121 CO 0.00 0.00 0.00 -0.70 -0.64 0.00 0.00 175.07 173.73 1r1s s GLU 122 N -2.15 3.76 0.15 -2.82 2.56 -1.26 -5.03 118.70 113.91 1r1s s GLU 122 Ca -0.05 2.23 0.10 0.00 0.00 0.00 0.00 54.97 57.24 1r1s s GLU 122 Cb 0.01 -2.64 -0.04 0.00 2.00 0.00 0.00 34.13 33.46 1r1s s GLU 122 CO 0.08 -0.69 -0.18 0.15 -0.56 0.00 0.00 175.26 174.06 1r1s s LYS 123 N -2.42 1.77 0.01 4.30 1.02 -1.26 -4.50 119.74 118.65 1r1s s LYS 123 Ca 0.60 -1.28 0.03 0.00 0.02 0.00 0.00 55.97 55.35 1r1s s LYS 123 Cb -0.40 -2.06 -0.01 0.00 -0.52 0.00 0.00 37.83 34.84 1r1s s LYS 123 CO 0.50 0.45 -0.09 -0.06 -0.92 0.00 0.00 175.35 175.24 1r1s s PHE 124 N -1.36 0.80 -0.63 3.18 0.08 -0.05 -4.97 117.98 115.02 1r1s s PHE 124 Ca 0.20 -0.24 0.24 0.00 0.12 0.00 0.00 56.93 57.25 1r1s s PHE 124 Cb -0.10 -0.50 0.91 0.00 -0.57 0.00 0.00 43.02 42.77 1r1s s PHE 124 CO 0.11 -0.01 1.72 -0.35 -0.10 0.00 0.00 175.22 176.59 1r1s n PRO 125 N 2.45 0.19 -3.82 0.24 -0.04 -1.26 -0.36 135.00 132.39 1r1s n PRO 125 Ca -0.16 0.32 -0.11 0.00 -0.04 0.00 0.00 63.50 63.51 1r1s n PRO 125 Cb 0.56 -1.80 -0.08 0.00 -0.04 0.00 0.00 33.50 32.14 1r1s n PRO 125 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 1r1s s SER 126 N -4.15 -0.02 0.21 3.54 1.04 -1.26 -4.77 113.70 108.29 1r1s s SER 126 Ca 0.07 -0.26 -0.16 0.00 0.48 0.00 0.00 55.95 56.09 1r1s s SER 126 Cb 0.11 0.29 0.23 0.00 0.10 0.00 0.00 66.02 66.75 1r1s s SER 126 CO 0.45 -0.52 1.60 0.25 0.98 0.00 0.00 173.24 175.99 1r1s h LEU 127 N 3.59 -0.90 -1.63 2.42 5.85 -1.95 -2.01 115.31 120.69 1r1s h LEU 127 Ca -0.32 0.23 0.07 0.00 0.84 0.00 0.00 57.88 58.71 1r1s h LEU 127 Cb 1.19 0.51 -0.03 0.00 0.37 0.00 0.00 40.66 42.70 1r1s h LEU 127 CO 0.46 -0.27 0.37 -1.13 -0.34 0.00 0.00 178.44 177.53 1r1s h ASN 128 N -0.06 0.39 0.73 1.25 -1.24 -1.99 -0.77 115.58 113.89 1r1s h ASN 128 Ca 0.31 0.00 -0.17 0.00 0.71 0.00 0.00 56.30 57.15 1r1s h ASN 128 Cb 0.54 -0.08 -0.02 0.00 0.73 0.00 0.00 38.32 39.49 1r1s h ASN 128 CO -0.74 0.25 -0.80 0.11 -1.29 0.00 0.00 177.43 174.96 1r1s h LYS 129 N 0.44 0.05 -0.56 6.67 1.57 -1.87 -1.89 116.57 120.98 1r1s h LYS 129 Ca 0.24 -0.05 -0.09 0.00 -1.87 0.00 0.00 60.65 58.89 1r1s h LYS 129 Cb 0.39 0.01 -0.02 0.00 0.08 0.00 0.00 32.23 32.70 1r1s h LYS 129 CO -0.07 0.82 0.01 1.25 -0.57 0.00 0.00 179.45 180.90 1r1s h LEU 130 N 0.03 0.95 -0.46 2.94 6.46 -0.57 -2.43 115.31 122.23 1r1s h LEU 130 Ca -0.02 -0.30 -0.06 0.00 -0.12 0.00 0.00 57.88 57.38 1r1s h LEU 130 Cb 1.41 -0.26 -0.02 0.00 -0.73 0.00 0.00 40.66 41.07 1r1s h LEU 130 CO 0.11 1.02 0.05 0.58 -0.62 0.00 0.00 178.44 179.57 1r1s h VAL 131 N 0.86 1.25 -0.17 1.05 2.07 -0.56 -2.75 116.25 118.00 1r1s h VAL 131 Ca 0.16 -0.96 -0.19 0.00 0.82 0.00 0.00 66.70 66.52 1r1s h VAL 131 Cb 0.52 0.98 0.00 0.00 -1.52 0.00 0.00 31.29 31.28 1r1s h VAL 131 CO 0.03 0.34 -0.68 0.44 0.02 0.00 0.00 177.57 177.71 1r1s h ASP 132 N 0.64 0.77 0.24 0.57 3.45 -1.19 -2.25 116.42 118.64 1r1s h ASP 132 Ca 0.14 -0.47 -0.04 0.00 0.43 0.00 0.00 57.03 57.08 1r1s h ASP 132 Cb 0.43 -0.22 -0.01 0.00 -0.56 0.00 0.00 39.33 38.97 1r1s h ASP 132 CO 0.01 1.24 -0.21 0.22 -1.57 0.00 0.00 179.24 178.93 1r1s h TYR 133 N 0.48 0.00 -0.25 4.55 5.03 -1.27 -1.89 116.97 123.61 1r1s h TYR 133 Ca -0.02 0.00 0.00 0.00 2.58 0.00 0.00 58.73 61.29 1r1s h TYR 133 Cb 1.27 0.00 0.00 0.00 1.55 0.00 0.00 36.73 39.55 1r1s h TYR 133 CO 0.06 0.21 0.00 0.66 -1.32 0.00 0.00 178.16 177.77 1r1s n TYR 134 N -4.20 0.34 0.15 -3.82 4.02 -0.87 -2.20 117.16 110.58 1r1s n TYR 134 Ca -0.02 -0.17 0.04 0.00 -0.01 0.00 0.00 57.90 57.73 1r1s n TYR 134 Cb 0.27 0.00 0.11 0.00 -0.02 0.00 0.00 39.34 39.70 1r1s n TYR 134 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 1r1s h ARG 135 N 1.66 0.00 0.00 -0.72 3.08 -1.12 0.12 114.38 117.40 1r1s h ARG 135 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 1r1s h ARG 135 Cb 0.38 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.43 1r1s h ARG 135 CO 0.00 0.46 -0.04 0.25 -1.07 0.00 0.00 179.97 179.57 1r1s n THR 136 N -3.28 0.57 -4.68 2.04 -2.24 -1.08 -4.59 114.28 101.02 1r1s n THR 136 Ca 0.01 -0.60 -0.24 0.00 -2.27 0.00 0.00 64.05 60.95 1r1s n THR 136 Cb 0.68 0.65 -0.16 0.00 -2.10 0.00 0.00 70.33 69.40 1r1s n THR 136 CO 0.00 0.00 0.00 -0.89 -0.57 0.00 0.00 175.07 173.61 1r1s s THR 137 N -0.65 1.21 0.19 4.28 2.01 -0.94 -5.10 115.64 116.64 1r1s s THR 137 Ca 0.03 -0.59 -0.31 0.00 0.31 0.00 0.00 61.69 61.13 1r1s s THR 137 Cb 0.02 -1.05 -0.10 0.00 0.01 0.00 0.00 72.50 71.38 1r1s s THR 137 CO 0.00 0.36 1.52 -0.55 -0.69 0.00 0.00 174.62 175.26 1r1s s SER 138 N 0.13 6.61 0.37 3.53 0.15 -1.26 -4.35 113.70 118.88 1r1s s SER 138 Ca -0.04 2.63 0.19 0.00 0.70 0.00 0.00 55.95 59.43 1r1s s SER 138 Cb -0.11 -2.60 0.55 0.00 -1.71 0.00 0.00 66.02 62.15 1r1s s SER 138 CO 0.02 -0.78 1.67 -0.29 1.20 0.00 0.00 173.24 175.05 1r1s h ILE 139 N 3.87 0.75 -3.17 6.45 2.10 -1.34 -3.43 117.51 122.74 1r1s h ILE 139 Ca -0.44 -1.61 -0.61 0.00 1.08 0.00 0.00 64.86 63.29 1r1s h ILE 139 Cb 1.21 2.04 -0.10 0.00 -1.09 0.00 0.00 36.82 38.88 1r1s h ILE 139 CO 0.87 0.35 -0.39 -0.55 -1.08 0.00 0.00 178.15 177.35 1r1s s SER 140 N -6.36 6.39 0.00 2.19 0.15 -1.26 -4.98 113.70 109.84 1r1s s SER 140 Ca 0.02 0.45 0.30 0.00 0.70 0.00 0.00 55.95 57.42 1r1s s SER 140 Cb 0.09 -2.14 1.56 0.00 -1.71 0.00 0.00 66.02 63.82 1r1s s SER 140 CO 0.69 0.19 2.03 0.29 1.20 0.00 0.00 173.24 177.64 1r1s n LYS 141 N 3.19 1.14 -0.00 5.44 4.76 -1.26 -4.31 118.16 127.12 1r1s n LYS 141 Ca -0.14 -0.32 0.01 0.00 -2.87 0.00 0.00 58.31 54.99 1r1s n LYS 141 Cb 0.52 -1.49 -0.02 0.00 -1.84 0.00 0.00 35.03 32.20 1r1s n LYS 141 CO 0.00 0.00 0.00 1.04 -1.37 0.00 0.00 177.40 177.07 1r1s n GLN 142 N -0.66 0.55 -4.15 1.97 6.02 -1.26 -5.03 117.38 114.83 1r1s n GLN 142 Ca 0.21 -0.02 -0.16 0.00 -0.01 0.00 0.00 57.00 57.01 1r1s n GLN 142 Cb 0.21 -1.04 -0.05 0.00 1.02 0.00 0.00 30.24 30.38 1r1s n GLN 142 CO 0.00 0.00 0.00 0.15 -1.01 0.00 0.00 177.06 176.20 1r1s s LYS 143 N -2.13 1.90 -0.31 -1.09 1.02 -1.26 -5.12 119.74 112.76 1r1s s LYS 143 Ca -0.01 -1.86 -0.16 0.00 0.02 0.00 0.00 55.97 53.96 1r1s s LYS 143 Cb 0.02 0.41 -0.02 0.00 -0.52 0.00 0.00 37.83 37.72 1r1s s LYS 143 CO 0.12 -0.77 0.41 -0.65 -0.92 0.00 0.00 175.35 173.54 1r1s s GLN 144 N -3.09 3.78 -0.09 1.68 -1.52 -1.26 -4.44 119.66 114.71 1r1s s GLN 144 Ca 0.34 -0.15 -0.04 0.00 -1.95 0.00 0.00 55.36 53.56 1r1s s GLN 144 Cb 0.00 -3.74 0.05 0.00 -0.22 0.00 0.00 33.01 29.10 1r1s s GLN 144 CO 0.23 -0.45 0.20 0.08 -0.25 0.00 0.00 175.29 175.11 1r1s s VAL 145 N 2.14 -0.16 -0.11 1.09 1.01 -1.26 -5.02 120.40 118.08 1r1s s VAL 145 Ca 0.15 0.23 0.01 0.00 0.00 0.00 0.00 61.98 62.37 1r1s s VAL 145 Cb -0.16 -0.33 0.02 0.00 0.00 0.00 0.00 36.38 35.90 1r1s s VAL 145 CO 0.11 0.09 -0.14 -0.36 0.00 0.00 0.00 175.10 174.81 1r1s s PHE 146 N 1.67 1.86 0.17 5.22 0.08 -1.26 -1.08 117.98 124.64 1r1s s PHE 146 Ca -0.05 -0.88 -0.34 0.00 0.12 0.00 0.00 56.93 55.79 1r1s s PHE 146 Cb -0.11 -1.37 -0.15 0.00 -0.57 0.00 0.00 43.02 40.82 1r1s s PHE 146 CO -0.07 -0.47 1.41 1.28 -0.10 0.00 0.00 175.22 177.27 1r1s n LEU 147 N 4.29 2.51 -3.98 -0.37 4.77 0.43 -4.43 117.00 120.22 1r1s n LEU 147 Ca -0.19 1.12 -0.13 0.00 -0.03 0.00 0.00 56.01 56.78 1r1s n LEU 147 Cb 0.51 -1.34 -0.13 0.00 -2.33 0.00 0.00 43.42 40.13 1r1s n LEU 147 CO 0.23 -0.68 -0.39 0.00 -1.33 0.00 0.00 177.39 175.22 1r1s s ARG 148 N 0.26 0.36 0.00 3.23 1.70 -0.59 -4.36 118.95 119.55 1r1s s ARG 148 Ca 0.76 -0.39 0.00 0.00 -0.47 0.00 0.00 55.73 55.63 1r1s s ARG 148 Cb -0.76 -0.22 0.00 0.00 -0.57 0.00 0.00 34.95 33.40 1r1s s ARG 148 CO 0.45 0.05 0.32 -0.40 -1.08 0.00 0.00 175.30 174.64