#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1r1s n SER 51 N 0.00 -2.62 0.26 1.61 2.88 -1.26 -4.29 113.62 110.20 1r1s n SER 51 Ca 0.00 -0.16 0.08 0.00 -1.33 0.00 0.00 58.87 57.46 1r1s n SER 51 Cb 0.00 -0.78 0.42 0.00 -0.75 0.00 0.00 64.21 63.10 1r1s n SER 51 CO 0.00 0.00 0.00 -0.26 -1.23 0.00 0.00 175.04 173.55 1r1s h PHE 52 N 0.91 0.00 -1.72 0.66 -1.00 -1.85 -3.43 116.94 110.52 1r1s h PHE 52 Ca -0.29 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.49 1r1s h PHE 52 Cb 0.70 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.26 1r1s h PHE 52 CO 0.02 0.00 0.00 1.51 -1.61 0.00 0.00 178.31 178.23 1r1s n ILE 53 N -2.41 0.00 0.00 -0.55 0.13 -1.26 -4.51 119.36 110.76 1r1s n ILE 53 Ca -0.01 0.00 0.00 0.00 -1.10 0.00 0.00 62.75 61.64 1r1s n ILE 53 Cb 0.52 0.00 0.00 0.00 -0.84 0.00 0.00 39.64 39.32 1r1s n ILE 53 CO 0.00 0.00 0.00 0.47 2.80 0.00 0.00 176.55 179.82 1r1s n ASP 54 N 1.18 0.00 0.14 9.51 10.43 -1.26 -5.09 116.55 131.46 1r1s n ASP 54 Ca 0.00 0.00 0.00 0.00 2.57 0.00 0.00 54.79 57.36 1r1s n ASP 54 Cb 0.00 0.00 0.00 0.00 1.84 0.00 0.00 41.12 42.96 1r1s n ASP 54 CO 0.00 0.00 0.00 0.00 -1.07 0.00 0.00 177.20 176.13 1r1s n ILE 55 N 0.00 0.00 -4.15 0.53 0.13 -1.26 -5.04 119.36 109.57 1r1s n ILE 55 Ca 0.00 0.00 -0.15 0.00 -1.10 0.00 0.00 62.75 61.50 1r1s n ILE 55 Cb 0.00 -0.26 -0.06 0.00 -0.84 0.00 0.00 39.64 38.48 1r1s n ILE 55 CO 0.00 0.00 0.00 -1.61 2.80 0.00 0.00 176.55 177.74 1r1s s GLU 56 N -2.00 1.76 0.18 9.51 2.02 -1.26 -3.29 118.70 125.63 1r1s s GLU 56 Ca 0.00 -1.78 -0.22 0.00 0.02 0.00 0.00 54.97 52.99 1r1s s GLU 56 Cb 0.00 0.39 -0.08 0.00 0.10 0.00 0.00 34.13 34.54 1r1s s GLU 56 CO 0.00 -0.70 0.73 0.12 0.02 0.00 0.00 175.26 175.43 1r1s s PHE 57 N -3.36 3.78 -0.75 1.61 5.36 -1.26 -0.23 117.98 123.12 1r1s s PHE 57 Ca 0.34 1.48 0.13 0.00 -0.96 0.00 0.00 56.93 57.92 1r1s s PHE 57 Cb 0.01 -2.67 0.65 0.00 -0.34 0.00 0.00 43.02 40.68 1r1s s PHE 57 CO 0.21 0.44 1.52 -0.35 -1.46 0.00 0.00 175.22 175.58 1r1s n PRO 58 N 1.20 3.84 0.18 10.12 -0.04 -1.26 -4.93 135.00 144.10 1r1s n PRO 58 Ca -0.05 -2.54 0.14 0.00 -0.04 0.00 0.00 63.50 61.01 1r1s n PRO 58 Cb 0.50 -1.99 0.49 0.00 -0.04 0.00 0.00 33.50 32.46 1r1s n PRO 58 CO 0.00 0.00 0.00 0.93 -0.04 0.00 0.00 175.50 176.39 1r1s h GLU 59 N 3.40 0.00 0.00 0.54 5.08 -1.03 -2.91 114.58 119.67 1r1s h GLU 59 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1r1s h GLU 59 Cb 1.53 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.78 1r1s h GLU 59 CO 0.32 0.00 0.00 -2.67 -1.00 0.00 0.00 179.01 175.66 1r1s n TRP 60 N -2.60 0.00 -4.16 4.33 4.27 -1.13 -4.64 117.44 113.51 1r1s n TRP 60 Ca 0.03 0.00 -0.15 0.00 -3.89 0.00 0.00 57.50 53.49 1r1s n TRP 60 Cb 0.33 -0.39 -0.11 0.00 -1.36 0.00 0.00 31.31 29.78 1r1s n TRP 60 CO 0.00 0.00 0.00 -0.59 -2.29 0.00 0.00 177.69 174.81 1r1s s PHE 61 N -2.78 1.01 -0.53 -2.67 -0.12 -1.10 -3.33 117.98 108.46 1r1s s PHE 61 Ca 0.12 -0.62 -0.22 0.00 -0.05 0.00 0.00 56.93 56.17 1r1s s PHE 61 Cb 0.11 -0.56 0.05 0.00 -0.63 0.00 0.00 43.02 41.99 1r1s s PHE 61 CO 0.28 -0.01 0.80 -1.58 -0.05 0.00 0.00 175.22 174.65 1r1s s HIS 62 N -2.17 2.91 0.27 3.49 5.65 -0.87 -4.98 115.29 119.59 1r1s s HIS 62 Ca 0.02 -0.24 -0.30 0.00 0.25 0.00 0.00 55.06 54.79 1r1s s HIS 62 Cb -0.05 -3.82 -0.11 0.00 -1.18 0.00 0.00 32.58 27.42 1r1s s HIS 62 CO 0.00 -1.20 1.59 -2.00 -0.65 0.00 0.00 174.74 172.48 1r1s s GLU 63 N 3.35 4.15 0.00 2.88 2.12 -1.26 -3.21 118.70 126.73 1r1s s GLU 63 Ca 0.24 2.53 0.00 0.00 0.36 0.00 0.00 54.97 58.09 1r1s s GLU 63 Cb -0.15 -3.05 0.00 0.00 0.26 0.00 0.00 34.13 31.18 1r1s s GLU 63 CO 0.16 -0.61 0.00 0.41 -0.54 0.00 0.00 175.26 174.68 1r1s n GLY 64 N 2.53 0.98 3.70 -1.50 0.00 -1.26 -5.01 105.19 104.62 1r1s n GLY 64 Ca 0.09 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.70 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 0.00 4.29 0.59 0.99 2.96 -1.20 -5.04 118.68 121.27 1r1s s LEU 65 Ca 0.00 1.44 -0.04 0.00 -0.22 0.00 0.00 54.13 55.31 1r1s s LEU 65 Cb 0.00 -3.40 0.02 0.00 0.50 0.00 0.00 46.19 43.31 1r1s s LEU 65 CO 0.00 -0.30 0.87 -0.94 -1.32 0.00 0.00 176.35 174.65 1r1s s SER 66 N 1.02 5.40 0.14 3.68 1.04 -1.26 -4.75 113.70 118.96 1r1s s SER 66 Ca 0.46 0.46 -0.18 0.00 0.48 0.00 0.00 55.95 57.17 1r1s s SER 66 Cb -0.19 -1.40 -0.02 0.00 0.10 0.00 0.00 66.02 64.51 1r1s s SER 66 CO 0.20 -1.14 1.79 -0.09 0.98 0.00 0.00 173.24 174.98 1r1s h ARG 67 N -0.14 0.43 -0.18 4.02 2.43 -1.96 -1.42 114.38 117.56 1r1s h ARG 67 Ca -0.45 -0.03 -0.20 0.00 -0.81 0.00 0.00 59.98 58.49 1r1s h ARG 67 Cb 1.28 -0.09 0.00 0.00 -0.42 0.00 0.00 29.97 30.74 1r1s h ARG 67 CO 0.59 0.30 -0.70 0.45 -1.51 0.00 0.00 179.97 179.10 1r1s h HIS 68 N 0.43 0.97 -0.50 2.20 3.86 -2.00 -2.07 115.15 118.04 1r1s h HIS 68 Ca 0.12 -0.40 0.03 0.00 -1.16 0.00 0.00 60.37 58.95 1r1s h HIS 68 Cb -0.03 -0.16 -0.04 0.00 1.06 0.00 0.00 27.41 28.25 1r1s h HIS 68 CO -0.05 1.21 0.28 1.96 0.86 0.00 0.00 177.93 182.20 1r1s h GLN 69 N 0.52 0.55 -0.74 2.45 4.20 -1.95 -1.55 115.11 118.60 1r1s h GLN 69 Ca -0.03 -0.03 0.14 0.00 0.06 0.00 0.00 58.65 58.79 1r1s h GLN 69 Cb 1.30 -0.12 -0.09 0.00 0.30 0.00 0.00 27.48 28.87 1r1s h GLN 69 CO 0.14 0.36 0.28 0.00 -0.67 0.00 0.00 178.83 178.94 1r1s h ALA 70 N 1.23 1.02 -0.64 3.87 0.00 -1.00 -1.22 119.26 122.53 1r1s h ALA 70 Ca 0.20 0.12 -0.03 0.00 0.00 0.00 0.00 54.91 55.20 1r1s h ALA 70 Cb 0.05 0.10 -0.03 0.00 0.00 0.00 0.00 17.79 17.91 1r1s h ALA 70 CO -0.11 -0.22 0.29 0.93 0.00 0.00 0.00 179.25 180.14 1r1s h GLU 71 N 0.42 0.94 -0.91 0.00 5.08 -1.10 -2.00 114.58 117.00 1r1s h GLU 71 Ca 0.40 -0.15 0.08 0.00 -1.00 0.00 0.00 59.36 58.69 1r1s h GLU 71 Cb 0.61 -0.16 -0.07 0.00 0.50 0.00 0.00 28.75 29.63 1r1s h GLU 71 CO -0.41 0.76 0.56 -0.97 -1.00 0.00 0.00 179.01 177.96 1r1s h ASN 72 N 0.89 0.86 -0.22 1.42 -0.73 -0.77 -0.58 115.58 116.46 1r1s h ASN 72 Ca 0.22 0.03 -0.19 0.00 1.87 0.00 0.00 56.30 58.23 1r1s h ASN 72 Cb 0.15 -0.15 0.00 0.00 0.27 0.00 0.00 38.32 38.60 1r1s h ASN 72 CO -0.02 0.52 -0.60 -0.07 -0.37 0.00 0.00 177.43 176.89 1r1s h LEU 73 N 0.98 0.91 -0.05 0.34 4.07 -1.01 -3.22 115.31 117.33 1r1s h LEU 73 Ca 0.41 -0.58 -0.05 0.00 0.08 0.00 0.00 57.88 57.75 1r1s h LEU 73 Cb 0.27 -0.26 -0.01 0.00 1.08 0.00 0.00 40.66 41.74 1r1s h LEU 73 CO -0.21 1.32 -0.24 -0.07 -1.08 0.00 0.00 178.44 178.16 1r1s h LEU 74 N 0.54 0.00 -2.50 1.67 3.38 -1.06 -3.23 115.31 114.11 1r1s h LEU 74 Ca -0.01 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.95 1r1s h LEU 74 Cb 1.22 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.97 1r1s h LEU 74 CO 0.13 0.24 -0.02 0.24 0.09 0.00 0.00 178.44 179.12 1r1s h MET 75 N 0.00 0.00 -0.54 1.13 2.86 -1.11 0.12 114.93 117.38 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 1.17 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.83 1r1s h MET 75 CO 0.03 0.02 0.00 0.41 1.06 0.00 0.00 176.91 178.43 1r1s n GLY 76 N -1.00 1.57 3.61 8.32 0.00 -1.22 -4.90 105.19 111.58 1r1s n GLY 76 Ca -0.02 -0.56 -0.25 0.00 0.00 0.00 0.00 46.02 45.19 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 -1.48 2.04 0.72 1.61 -0.14 0.03 -5.14 119.74 117.38 1r1s s LYS 77 Ca 0.34 -1.74 -0.11 0.00 -1.36 0.00 0.00 55.97 53.11 1r1s s LYS 77 Cb 0.19 -1.92 0.03 0.00 -1.68 0.00 0.00 37.83 34.45 1r1s s LYS 77 CO 0.21 0.17 1.07 -0.51 -0.76 0.00 0.00 175.35 175.53 1r1s s ASP 78 N -3.69 5.03 0.12 2.83 -0.00 -1.26 -4.98 116.67 114.72 1r1s s ASP 78 Ca 0.34 1.71 -0.36 0.00 -0.00 0.00 0.00 52.55 54.24 1r1s s ASP 78 Cb -0.01 -2.51 -0.15 0.00 -0.00 0.00 0.00 42.92 40.25 1r1s s ASP 78 CO 0.19 -1.68 1.44 -0.38 -0.00 0.00 0.00 175.17 174.74 1r1s n ILE 79 N -3.26 0.00 0.00 0.77 5.41 -1.26 -2.48 119.36 118.54 1r1s n ILE 79 Ca 0.08 -0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.83 1r1s n ILE 79 Cb 0.53 -1.13 0.00 0.00 -0.71 0.00 0.00 39.64 38.33 1r1s n ILE 79 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 1r1s n GLY 80 N 2.91 0.97 3.81 7.39 0.00 0.77 -4.86 105.19 116.18 1r1s n GLY 80 Ca 0.18 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.87 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 -2.16 3.09 0.15 1.61 0.40 -1.04 -1.83 117.98 118.21 1r1s s PHE 81 Ca 0.00 1.53 -0.12 0.00 -0.60 0.00 0.00 56.93 57.74 1r1s s PHE 81 Cb 0.00 -2.98 0.01 0.00 0.51 0.00 0.00 43.02 40.56 1r1s s PHE 81 CO 0.00 -0.81 0.34 -0.59 0.70 0.00 0.00 175.22 174.86 1r1s s PHE 82 N -2.29 0.11 -0.02 0.36 -0.71 -1.23 -1.84 117.98 112.36 1r1s s PHE 82 Ca 0.64 -0.48 0.01 0.00 -1.04 0.00 0.00 56.93 56.06 1r1s s PHE 82 Cb -0.15 0.10 0.01 0.00 -1.21 0.00 0.00 43.02 41.78 1r1s s PHE 82 CO 0.28 -0.72 -0.04 0.42 -1.34 0.00 0.00 175.22 173.82 1r1s s ILE 83 N -3.89 0.35 -0.12 -4.49 1.01 -0.47 -4.97 121.20 108.62 1r1s s ILE 83 Ca 0.10 -0.12 -0.06 0.00 0.00 0.00 0.00 60.65 60.57 1r1s s ILE 83 Cb 0.02 -0.34 -0.04 0.00 0.01 0.00 0.00 42.46 42.12 1r1s s ILE 83 CO -0.05 0.13 0.09 -0.63 0.00 0.00 0.00 174.94 174.47 1r1s s ILE 84 N 0.29 5.05 0.05 2.92 1.01 -1.26 -0.87 121.20 128.38 1r1s s ILE 84 Ca -0.03 0.04 -0.09 0.00 0.00 0.00 0.00 60.65 60.57 1r1s s ILE 84 Cb -0.06 -3.20 0.00 0.00 0.01 0.00 0.00 42.46 39.21 1r1s s ILE 84 CO -0.00 0.58 0.19 0.00 0.00 0.00 0.00 174.94 175.71 1r1s s ARG 85 N -0.69 0.71 -0.21 2.79 1.70 -0.80 -2.06 118.95 120.40 1r1s s ARG 85 Ca 0.12 -0.68 -0.29 0.00 -0.47 0.00 0.00 55.73 54.41 1r1s s ARG 85 Cb -0.12 0.29 -0.03 0.00 -0.57 0.00 0.00 34.95 34.52 1r1s s ARG 85 CO 0.03 -0.21 1.71 0.00 -1.08 0.00 0.00 175.30 175.75 1r1s s ALA 86 N -2.76 3.21 0.21 7.88 0.00 -1.26 -0.05 121.76 128.98 1r1s s ALA 86 Ca -0.04 0.55 -0.32 0.00 0.00 0.00 0.00 51.96 52.15 1r1s s ALA 86 Cb -0.00 -3.89 -0.14 0.00 0.00 0.00 0.00 23.12 19.09 1r1s s ALA 86 CO -0.05 -2.06 1.39 0.45 0.00 0.00 0.00 175.76 175.50 1r1s n SER 87 N 8.83 2.53 -0.01 0.00 2.88 -0.16 -4.90 113.62 122.78 1r1s n SER 87 Ca 0.20 1.13 0.10 0.00 -1.33 0.00 0.00 58.87 58.97 1r1s n SER 87 Cb 0.45 -1.38 -0.16 0.00 -0.75 0.00 0.00 64.21 62.36 1r1s n SER 87 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1r1s n GLN 88 N 2.21 0.64 0.19 -1.46 6.02 -1.26 -3.65 117.38 120.06 1r1s n GLN 88 Ca 0.13 -0.19 0.04 0.00 -0.01 0.00 0.00 57.00 56.97 1r1s n GLN 88 Cb 0.29 -1.50 0.36 0.00 1.02 0.00 0.00 30.24 30.42 1r1s n GLN 88 CO 0.00 0.00 0.00 0.66 -1.01 0.00 0.00 177.06 176.71 1r1s h SER 89 N 0.00 0.00 -2.68 1.08 4.64 -1.99 -3.37 113.55 111.24 1r1s h SER 89 Ca -0.02 0.00 -0.60 0.00 -0.47 0.00 0.00 61.79 60.70 1r1s h SER 89 Cb 1.00 0.00 -0.39 0.00 -0.31 0.00 0.00 62.40 62.70 1r1s h SER 89 CO 0.00 0.38 -0.83 -0.44 -0.87 0.00 0.00 176.83 175.08 1r1s s SER 90 N -6.74 2.71 0.15 4.97 0.01 -1.26 -5.12 113.70 108.42 1r1s s SER 90 Ca -0.02 -3.27 -0.34 0.00 1.31 0.00 0.00 55.95 53.62 1r1s s SER 90 Cb 0.13 -0.86 -0.14 0.00 0.21 0.00 0.00 66.02 65.36 1r1s s SER 90 CO 0.71 -0.15 1.50 -2.65 0.41 0.00 0.00 173.24 173.06 1r1s n PRO 91 N 2.63 1.90 0.00 12.44 -0.02 -1.24 -1.27 135.00 149.45 1r1s n PRO 91 Ca 0.25 0.69 0.00 0.00 -2.02 0.00 0.00 63.50 62.41 1r1s n PRO 91 Cb 0.43 -2.41 0.00 0.00 -0.02 0.00 0.00 33.50 31.50 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 3.05 0.69 3.71 -1.23 0.00 -1.26 -5.08 105.19 105.06 1r1s n GLY 92 Ca 0.17 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.94 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 -1.92 4.41 0.14 1.61 -0.00 -0.40 -5.05 116.67 115.46 1r1s s ASP 93 Ca 0.00 -1.00 0.10 0.00 -0.00 0.00 0.00 52.55 51.66 1r1s s ASP 93 Cb 0.00 -0.55 -0.04 0.00 -0.00 0.00 0.00 42.92 42.33 1r1s s ASP 93 CO 0.00 -0.41 -0.22 -0.36 -0.00 0.00 0.00 175.17 174.18 1r1s s PHE 94 N -2.54 2.41 0.05 4.23 0.08 -1.26 -0.99 117.98 119.95 1r1s s PHE 94 Ca 0.39 -0.33 0.06 0.00 0.12 0.00 0.00 56.93 57.17 1r1s s PHE 94 Cb 0.02 -1.27 -0.02 0.00 -0.57 0.00 0.00 43.02 41.17 1r1s s PHE 94 CO 0.22 0.39 -0.16 -1.12 -0.10 0.00 0.00 175.22 174.45 1r1s s SER 95 N -2.23 1.88 -0.22 1.36 0.01 0.92 -2.45 113.70 112.96 1r1s s SER 95 Ca 0.17 -0.50 -0.03 0.00 1.31 0.00 0.00 55.95 56.90 1r1s s SER 95 Cb -0.10 -0.12 -0.00 0.00 0.21 0.00 0.00 66.02 66.01 1r1s s SER 95 CO 0.09 0.05 -0.05 -0.63 0.41 0.00 0.00 173.24 173.10 1r1s s ILE 96 N -0.89 3.22 -0.13 1.44 1.01 -0.17 -1.90 121.20 123.78 1r1s s ILE 96 Ca 0.03 -0.59 -0.06 0.00 0.00 0.00 0.00 60.65 60.02 1r1s s ILE 96 Cb -0.08 -2.48 -0.04 0.00 0.01 0.00 0.00 42.46 39.86 1r1s s ILE 96 CO 0.02 0.40 0.08 -0.44 0.00 0.00 0.00 174.94 175.00 1r1s s SER 97 N 1.45 5.90 -0.04 3.58 0.01 -0.05 0.35 113.70 124.89 1r1s s SER 97 Ca 0.05 0.27 -0.03 0.00 1.31 0.00 0.00 55.95 57.56 1r1s s SER 97 Cb -0.14 -1.89 0.02 0.00 0.21 0.00 0.00 66.02 64.22 1r1s s SER 97 CO -0.04 0.33 0.10 -0.69 0.41 0.00 0.00 173.24 173.35 1r1s s VAL 98 N -0.55 -0.03 -0.39 3.43 1.01 0.83 -1.36 120.40 123.35 1r1s s VAL 98 Ca 0.11 0.09 -0.29 0.00 0.00 0.00 0.00 61.98 61.89 1r1s s VAL 98 Cb -0.12 -0.17 0.02 0.00 0.00 0.00 0.00 36.38 36.11 1r1s s VAL 98 CO 0.02 0.04 1.23 -0.60 0.00 0.00 0.00 175.10 175.78 1r1s s ARG 99 N 0.58 3.81 0.36 2.72 6.06 -0.77 -0.84 118.95 130.88 1r1s s ARG 99 Ca -0.04 0.92 -0.02 0.00 -2.50 0.00 0.00 55.73 54.09 1r1s s ARG 99 Cb -0.06 -3.89 0.07 0.00 0.06 0.00 0.00 34.95 31.13 1r1s s ARG 99 CO -0.02 -1.26 0.49 0.72 -2.50 0.00 0.00 175.30 172.73 1r1s n HIS 100 N 7.80 -3.35 -0.18 5.12 8.25 0.16 -0.16 115.22 132.86 1r1s n HIS 100 Ca 0.14 -0.76 -0.08 0.00 -0.26 0.00 0.00 57.72 56.76 1r1s n HIS 100 Cb 0.48 -0.37 0.01 0.00 1.12 0.00 0.00 29.99 31.23 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 0.78 0.00 -0.41 4.81 -1.98 -3.35 114.58 114.44 1r1s h GLU 101 Ca -0.16 -0.15 0.00 0.00 -0.13 0.00 0.00 59.36 58.91 1r1s h GLU 101 Cb 0.56 -0.12 0.00 0.00 0.63 0.00 0.00 28.75 29.82 1r1s h GLU 101 CO 0.16 0.71 0.00 -0.25 -0.73 0.00 0.00 179.01 178.89 1r1s n ASP 102 N -4.52 0.07 -3.45 1.04 8.00 -1.26 -4.99 116.55 111.44 1r1s n ASP 102 Ca 0.02 -0.51 -0.19 0.00 0.71 0.00 0.00 54.79 54.81 1r1s n ASP 102 Cb 0.17 0.89 -0.08 0.00 -0.02 0.00 0.00 41.12 42.08 1r1s n ASP 102 CO 0.00 0.00 0.00 1.51 -0.39 0.00 0.00 177.20 178.32 1r1s s ASP 103 N -0.89 1.65 -0.14 -2.24 1.47 -1.26 -5.15 116.67 110.12 1r1s s ASP 103 Ca 0.00 -1.73 -0.13 0.00 1.18 0.00 0.00 52.55 51.87 1r1s s ASP 103 Cb 0.00 0.54 -0.05 0.00 -0.34 0.00 0.00 42.92 43.08 1r1s s ASP 103 CO 0.00 -1.04 0.28 -0.69 0.68 0.00 0.00 175.17 174.40 1r1s s VAL 104 N -3.48 5.30 0.27 2.11 1.01 -1.26 -0.66 120.40 123.69 1r1s s VAL 104 Ca 0.40 0.53 0.12 0.00 0.00 0.00 0.00 61.98 63.02 1r1s s VAL 104 Cb 0.03 -3.61 -0.05 0.00 0.00 0.00 0.00 36.38 32.75 1r1s s VAL 104 CO 0.26 0.44 -0.20 -1.10 0.00 0.00 0.00 175.10 174.50 1r1s s GLN 105 N 0.10 1.65 -0.01 2.72 -0.21 -0.02 -4.91 119.66 118.99 1r1s s GLN 105 Ca 0.17 -1.75 0.05 0.00 0.02 0.00 0.00 55.36 53.85 1r1s s GLN 105 Cb -0.13 -1.73 -0.01 0.00 1.00 0.00 0.00 33.01 32.13 1r1s s GLN 105 CO 0.05 0.32 -0.16 -1.01 -2.12 0.00 0.00 175.29 172.37 1r1s s HIS 106 N -2.51 1.45 0.05 0.91 3.76 -1.26 -0.12 115.29 117.58 1r1s s HIS 106 Ca 0.29 -0.28 0.08 0.00 -0.15 0.00 0.00 55.06 55.00 1r1s s HIS 106 Cb -0.05 -0.93 -0.03 0.00 1.11 0.00 0.00 32.58 32.69 1r1s s HIS 106 CO 0.14 -0.02 -0.22 -0.06 -0.85 0.00 0.00 174.74 173.74 1r1s s PHE 107 N -0.42 1.89 -0.18 1.40 0.40 0.16 -4.95 117.98 116.27 1r1s s PHE 107 Ca 0.06 -0.38 -0.08 0.00 -0.60 0.00 0.00 56.93 55.93 1r1s s PHE 107 Cb -0.06 -1.11 -0.04 0.00 0.51 0.00 0.00 43.02 42.31 1r1s s PHE 107 CO -0.00 0.11 0.07 0.21 0.70 0.00 0.00 175.22 176.31 1r1s s LYS 108 N -1.27 4.01 -0.23 0.44 2.20 -1.26 -1.00 119.74 122.63 1r1s s LYS 108 Ca 0.08 -0.32 -0.29 0.00 -0.36 0.00 0.00 55.97 55.08 1r1s s LYS 108 Cb -0.09 -3.25 -0.00 0.00 -1.51 0.00 0.00 37.83 32.98 1r1s s LYS 108 CO 0.02 0.28 1.24 0.08 -0.36 0.00 0.00 175.35 176.61 1r1s s VAL 109 N 0.36 4.29 -0.00 4.02 1.01 -1.03 -4.65 120.40 124.40 1r1s s VAL 109 Ca 0.04 1.52 -0.03 0.00 0.00 0.00 0.00 61.98 63.51 1r1s s VAL 109 Cb -0.12 -4.13 -0.04 0.00 0.00 0.00 0.00 36.38 32.09 1r1s s VAL 109 CO -0.00 -0.29 0.19 -0.04 0.00 0.00 0.00 175.10 174.96 1r1s s MET 110 N 3.72 3.46 0.25 2.72 1.00 0.38 -4.63 119.30 126.19 1r1s s MET 110 Ca 0.53 -0.30 0.08 0.00 0.00 0.00 0.00 55.69 56.00 1r1s s MET 110 Cb -0.18 -3.09 -0.05 0.00 0.00 0.00 0.00 34.83 31.50 1r1s s MET 110 CO 0.17 0.67 -0.11 1.03 0.00 0.00 0.00 175.02 176.78 1r1s s ARG 111 N -1.95 1.48 0.29 2.03 1.81 -1.26 -2.10 118.95 119.25 1r1s s ARG 111 Ca 0.28 -1.70 0.03 0.00 -1.72 0.00 0.00 55.73 52.62 1r1s s ARG 111 Cb -0.13 -1.21 -0.06 0.00 -0.45 0.00 0.00 34.95 33.10 1r1s s ARG 111 CO 0.19 0.13 0.05 0.16 -0.68 0.00 0.00 175.30 175.14 1r1s s ASP 112 N -3.40 2.01 0.47 0.23 3.84 -1.14 -4.98 116.67 113.70 1r1s s ASP 112 Ca 0.27 -1.33 0.22 0.00 -0.00 0.00 0.00 52.55 51.70 1r1s s ASP 112 Cb 0.01 -0.01 1.19 0.00 -1.38 0.00 0.00 42.92 42.72 1r1s s ASP 112 CO 0.10 -0.60 1.99 0.71 -0.00 0.00 0.00 175.17 177.38 1r1s h THR 113 N 2.27 0.81 0.00 2.11 1.35 -2.02 0.16 112.91 117.59 1r1s h THR 113 Ca -0.40 -0.73 0.00 0.00 -0.55 0.00 0.00 66.41 64.73 1r1s h THR 113 Cb 1.24 1.44 0.00 0.00 -1.73 0.00 0.00 68.15 69.10 1r1s h THR 113 CO 0.66 0.18 0.00 0.29 -0.25 0.00 0.00 175.52 176.41 1r1s n LYS 114 N -3.85 0.77 -0.66 4.72 5.02 -1.26 -4.90 118.16 118.00 1r1s n LYS 114 Ca -0.02 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.27 1r1s n LYS 114 Cb 0.28 -1.32 0.00 0.00 -0.02 0.00 0.00 35.03 33.97 1r1s n LYS 114 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1r1s n GLY 115 N 0.45 0.72 3.77 0.72 0.00 0.05 -5.07 105.19 105.82 1r1s n GLY 115 Ca 0.12 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.82 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 -2.32 4.69 -0.05 1.61 0.01 -1.26 -4.82 114.94 112.80 1r1s s ASN 116 Ca 0.00 1.84 0.06 0.00 -0.71 0.00 0.00 52.86 54.05 1r1s s ASN 116 Cb 0.00 -2.52 -0.01 0.00 0.41 0.00 0.00 41.25 39.12 1r1s s ASN 116 CO 0.00 -1.91 -0.24 -0.31 -1.51 0.00 0.00 177.10 173.13 1r1s s TYR 117 N -2.82 2.30 0.13 2.20 2.02 0.32 -2.88 117.35 118.62 1r1s s TYR 117 Ca 0.62 -0.64 -0.19 0.00 -0.37 0.00 0.00 57.07 56.49 1r1s s TYR 117 Cb -0.17 -1.51 0.05 0.00 -0.40 0.00 0.00 41.96 39.93 1r1s s TYR 117 CO 0.53 -0.18 0.49 -0.59 -1.57 0.00 0.00 175.55 174.24 1r1s s PHE 118 N -0.21 -0.36 -0.15 2.71 -0.71 -0.89 -0.39 117.98 117.98 1r1s s PHE 118 Ca -0.01 0.14 -0.05 0.00 -1.04 0.00 0.00 56.93 55.97 1r1s s PHE 118 Cb -0.13 0.38 -0.07 0.00 -1.21 0.00 0.00 43.02 41.99 1r1s s PHE 118 CO 0.03 -0.75 -0.17 1.28 -1.34 0.00 0.00 175.22 174.27 1r1s n LEU 119 N -0.18 1.70 0.00 -1.99 4.77 -1.26 -0.47 117.00 119.56 1r1s n LEU 119 Ca -0.17 0.10 0.00 0.00 -0.03 0.00 0.00 56.01 55.91 1r1s n LEU 119 Cb 0.64 -0.46 0.00 0.00 -2.33 0.00 0.00 43.42 41.27 1r1s n LEU 119 CO 0.16 0.45 0.00 0.79 -1.33 0.00 0.00 177.39 177.46 1r1s n TRP 120 N -3.42 0.00 -0.10 -1.77 7.02 -1.26 -4.90 117.44 113.01 1r1s n TRP 120 Ca -0.28 0.00 -0.11 0.00 -1.02 0.00 0.00 57.50 56.09 1r1s n TRP 120 Cb 0.73 0.00 -0.15 0.00 -2.42 0.00 0.00 31.31 29.47 1r1s n TRP 120 CO 0.00 0.00 0.00 0.25 -2.02 0.00 0.00 177.69 175.92 1r1s n THR 121 N 0.00 1.38 -2.40 -0.99 -2.24 -1.26 -4.97 114.28 103.81 1r1s n THR 121 Ca 0.00 -0.80 -0.42 0.00 -2.27 0.00 0.00 64.05 60.56 1r1s n THR 121 Cb 0.00 -0.62 -0.03 0.00 -2.10 0.00 0.00 70.33 67.58 1r1s n THR 121 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 1r1s s GLU 122 N -2.49 4.39 0.12 -0.78 8.01 -1.26 -5.02 118.70 121.68 1r1s s GLU 122 Ca -0.14 1.78 0.08 0.00 0.01 0.00 0.00 54.97 56.70 1r1s s GLU 122 Cb 0.06 -3.42 -0.04 0.00 -4.31 0.00 0.00 34.13 26.42 1r1s s GLU 122 CO 0.78 -0.35 -0.12 0.15 0.01 0.00 0.00 175.26 175.73 1r1s s LYS 123 N 1.51 2.03 0.03 1.61 1.02 -1.26 -4.49 119.74 120.18 1r1s s LYS 123 Ca 0.59 -1.11 0.06 0.00 0.02 0.00 0.00 55.97 55.53 1r1s s LYS 123 Cb -0.29 -2.23 -0.02 0.00 -0.52 0.00 0.00 37.83 34.77 1r1s s LYS 123 CO 0.27 0.49 -0.17 -0.06 -0.92 0.00 0.00 175.35 174.96 1r1s s PHE 124 N -1.29 1.46 -0.88 3.18 0.08 0.48 -4.97 117.98 116.04 1r1s s PHE 124 Ca 0.21 -0.33 0.21 0.00 0.12 0.00 0.00 56.93 57.14 1r1s s PHE 124 Cb -0.11 -0.89 0.87 0.00 -0.57 0.00 0.00 43.02 42.32 1r1s s PHE 124 CO 0.13 0.04 1.66 -0.35 -0.10 0.00 0.00 175.22 176.60 1r1s n PRO 125 N 2.12 0.06 -3.88 0.24 -0.04 -1.26 -0.52 135.00 131.71 1r1s n PRO 125 Ca -0.17 0.21 -0.10 0.00 -0.04 0.00 0.00 63.50 63.40 1r1s n PRO 125 Cb 0.54 -1.60 -0.09 0.00 -0.04 0.00 0.00 33.50 32.32 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 -3.37 0.10 0.19 3.54 1.04 -1.26 -4.85 113.70 109.08 1r1s s SER 126 Ca 0.09 -0.46 -0.08 0.00 0.48 0.00 0.00 55.95 55.98 1r1s s SER 126 Cb 0.12 0.27 0.11 0.00 0.10 0.00 0.00 66.02 66.62 1r1s s SER 126 CO 0.39 -0.55 1.68 0.25 0.98 0.00 0.00 173.24 175.99 1r1s h LEU 127 N 3.47 1.05 -1.20 2.42 6.46 -1.96 -2.65 115.31 122.91 1r1s h LEU 127 Ca -0.32 -0.27 -0.04 0.00 -0.12 0.00 0.00 57.88 57.13 1r1s h LEU 127 Cb 1.19 -0.28 -0.02 0.00 -0.73 0.00 0.00 40.66 40.82 1r1s h LEU 127 CO 0.50 1.06 0.12 -1.13 -0.62 0.00 0.00 178.44 178.38 1r1s h ASN 128 N 1.01 0.63 -0.37 1.25 -0.00 -1.84 0.18 115.58 116.43 1r1s h ASN 128 Ca 0.19 -0.09 -0.13 0.00 -0.00 0.00 0.00 56.30 56.26 1r1s h ASN 128 Cb 0.49 -0.16 -0.01 0.00 -0.00 0.00 0.00 38.32 38.64 1r1s h ASN 128 CO 0.02 0.62 -0.28 0.11 -0.00 0.00 0.00 177.43 177.89 1r1s h LYS 129 N 0.67 0.85 -0.26 6.67 1.57 -1.89 0.11 116.57 124.29 1r1s h LYS 129 Ca 0.15 -0.42 0.06 0.00 -1.87 0.00 0.00 60.65 58.57 1r1s h LYS 129 Cb 0.23 -0.00 -0.06 0.00 0.08 0.00 0.00 32.23 32.48 1r1s h LYS 129 CO -0.01 1.06 -0.11 1.25 -0.57 0.00 0.00 179.45 181.07 1r1s h LEU 130 N 0.65 -0.39 -0.21 2.94 6.46 -1.10 -1.20 115.31 122.47 1r1s h LEU 130 Ca 0.07 0.10 -0.00 0.00 -0.12 0.00 0.00 57.88 57.93 1r1s h LEU 130 Cb 0.86 0.22 -0.01 0.00 -0.73 0.00 0.00 40.66 41.00 1r1s h LEU 130 CO 0.08 -0.15 0.12 0.58 -0.62 0.00 0.00 178.44 178.45 1r1s h VAL 131 N -0.08 1.10 -0.45 1.05 2.07 -0.81 -2.86 116.25 116.27 1r1s h VAL 131 Ca 0.14 -0.25 0.05 0.00 0.82 0.00 0.00 66.70 67.46 1r1s h VAL 131 Cb 0.28 0.89 -0.05 0.00 -1.52 0.00 0.00 31.29 30.89 1r1s h VAL 131 CO -0.31 0.09 0.19 0.44 0.02 0.00 0.00 177.57 178.00 1r1s h ASP 132 N 0.24 0.24 -0.84 0.57 3.45 -0.57 -1.37 116.42 118.14 1r1s h ASP 132 Ca 0.07 0.04 0.08 0.00 0.43 0.00 0.00 57.03 57.65 1r1s h ASP 132 Cb 0.04 0.00 -0.07 0.00 -0.56 0.00 0.00 39.33 38.75 1r1s h ASP 132 CO -0.01 0.17 0.50 0.22 -1.57 0.00 0.00 179.24 178.55 1r1s h TYR 133 N 0.39 0.92 -0.09 4.55 5.03 -1.10 -1.94 116.97 124.72 1r1s h TYR 133 Ca 0.21 0.03 0.00 0.00 2.58 0.00 0.00 58.73 61.55 1r1s h TYR 133 Cb 0.17 -0.29 0.00 0.00 1.55 0.00 0.00 36.73 38.16 1r1s h TYR 133 CO -0.13 0.42 0.00 0.66 -1.32 0.00 0.00 178.16 177.79 1r1s n TYR 134 N -4.69 0.12 0.20 -3.82 4.02 -0.56 -2.19 117.16 110.25 1r1s n TYR 134 Ca 0.13 -0.06 0.09 0.00 -0.01 0.00 0.00 57.90 58.05 1r1s n TYR 134 Cb 0.23 0.00 0.23 0.00 -0.02 0.00 0.00 39.34 39.78 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 1.21 0.00 0.00 -0.72 3.08 -0.89 -1.18 114.38 115.88 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 0.26 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.31 1r1s h ARG 135 CO 0.00 0.21 0.00 0.25 -1.07 0.00 0.00 179.97 179.36 1r1s n THR 136 N -3.20 0.00 -5.07 2.04 -2.24 -1.18 -4.47 114.28 100.17 1r1s n THR 136 Ca 0.02 -0.19 -0.29 0.00 -2.27 0.00 0.00 64.05 61.32 1r1s n THR 136 Cb 0.56 1.42 -0.16 0.00 -2.10 0.00 0.00 70.33 70.04 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 -0.12 1.77 0.34 4.28 2.01 -0.93 -5.11 115.64 117.87 1r1s s THR 137 Ca 0.00 -0.91 -0.29 0.00 0.31 0.00 0.00 61.69 60.81 1r1s s THR 137 Cb 0.00 -1.50 -0.12 0.00 0.01 0.00 0.00 72.50 70.89 1r1s s THR 137 CO 0.00 0.50 1.42 -0.24 -0.69 0.00 0.00 174.62 175.61 1r1s n SER 138 N 3.00 3.33 0.13 3.53 2.88 -1.26 -4.19 113.62 121.04 1r1s n SER 138 Ca -0.18 1.20 0.12 0.00 -1.33 0.00 0.00 58.87 58.69 1r1s n SER 138 Cb 0.52 -1.55 0.17 0.00 -0.75 0.00 0.00 64.21 62.60 1r1s n SER 138 CO 0.00 0.00 0.00 -0.29 -1.23 0.00 0.00 175.04 173.52 1r1s h ILE 139 N 2.86 0.00 -2.83 2.46 2.10 -1.42 -3.46 117.51 117.22 1r1s h ILE 139 Ca -0.48 -0.77 -0.64 0.00 1.08 0.00 0.00 64.86 64.05 1r1s h ILE 139 Cb 1.26 1.52 -0.06 0.00 -1.09 0.00 0.00 36.82 38.45 1r1s h ILE 139 CO 0.66 0.00 -0.34 -0.55 -1.08 0.00 0.00 178.15 176.85 1r1s s SER 140 N -5.15 6.60 0.00 2.19 0.15 -1.26 -4.94 113.70 111.29 1r1s s SER 140 Ca 0.05 0.72 0.25 0.00 0.70 0.00 0.00 55.95 57.68 1r1s s SER 140 Cb 0.10 -2.16 0.55 0.00 -1.71 0.00 0.00 66.02 62.80 1r1s s SER 140 CO 0.70 0.37 1.44 0.29 1.20 0.00 0.00 173.24 177.24 1r1s n LYS 141 N 1.88 0.20 -0.06 5.44 4.76 -1.26 -4.34 118.16 124.78 1r1s n LYS 141 Ca -0.17 -0.12 -0.22 0.00 -2.87 0.00 0.00 58.31 54.93 1r1s n LYS 141 Cb 0.54 -1.50 -0.13 0.00 -1.84 0.00 0.00 35.03 32.10 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 -1.30 0.67 -2.47 1.97 1.13 -1.26 -5.02 117.38 111.10 1r1s n GLN 142 Ca 0.07 0.36 -0.05 0.00 -1.94 0.00 0.00 57.00 55.44 1r1s n GLN 142 Cb 0.34 -1.68 -0.01 0.00 0.11 0.00 0.00 30.24 28.99 1r1s n GLN 142 CO 0.00 0.00 0.00 1.63 -1.44 0.00 0.00 177.06 177.25 1r1s n LYS 143 N -3.86 0.53 -3.06 -1.09 4.01 -1.26 -5.10 118.16 108.33 1r1s n LYS 143 Ca -0.36 -0.68 -0.44 0.00 -0.51 0.00 0.00 58.31 56.32 1r1s n LYS 143 Cb 0.90 0.45 -0.05 0.00 -0.51 0.00 0.00 35.03 35.82 1r1s n LYS 143 CO 0.00 0.00 0.00 -0.65 -1.11 0.00 0.00 177.40 175.64 1r1s s GLN 144 N -2.30 3.11 -0.19 1.97 -1.52 -1.26 -4.27 119.66 115.20 1r1s s GLN 144 Ca 0.06 -0.98 -0.01 0.00 -1.95 0.00 0.00 55.36 52.48 1r1s s GLN 144 Cb 0.00 -4.18 0.05 0.00 -0.22 0.00 0.00 33.01 28.67 1r1s s GLN 144 CO 0.04 -1.47 -0.02 0.08 -0.25 0.00 0.00 175.29 173.67 1r1s s VAL 145 N 3.03 1.04 -0.15 1.09 1.01 -1.26 -5.03 120.40 120.13 1r1s s VAL 145 Ca 0.16 -0.77 -0.05 0.00 0.00 0.00 0.00 61.98 61.32 1r1s s VAL 145 Cb -0.20 -1.35 -0.03 0.00 0.00 0.00 0.00 36.38 34.80 1r1s s VAL 145 CO 0.10 -0.05 0.02 -0.36 0.00 0.00 0.00 175.10 174.81 1r1s s PHE 146 N 1.64 3.16 0.58 5.22 0.08 -1.26 -1.28 117.98 126.12 1r1s s PHE 146 Ca -0.02 -0.02 -0.20 0.00 0.12 0.00 0.00 56.93 56.81 1r1s s PHE 146 Cb -0.17 -1.97 -0.04 0.00 -0.57 0.00 0.00 43.02 40.27 1r1s s PHE 146 CO -0.07 0.17 1.31 -0.51 -0.10 0.00 0.00 175.22 176.01 1r1s s LEU 147 N 0.07 3.74 -0.10 -0.37 1.43 -0.45 -4.32 118.68 118.69 1r1s s LEU 147 Ca 0.03 2.64 -0.22 0.00 -1.03 0.00 0.00 54.13 55.55 1r1s s LEU 147 Cb -0.13 -4.43 0.05 0.00 0.03 0.00 0.00 46.19 41.71 1r1s s LEU 147 CO 0.02 -1.69 0.54 0.00 0.23 0.00 0.00 176.35 175.45 1r1s s ARG 148 N -3.11 0.81 0.00 1.70 1.70 -0.76 -4.49 118.95 114.80 1r1s s ARG 148 Ca 0.76 0.33 0.00 0.00 -0.47 0.00 0.00 55.73 56.34 1r1s s ARG 148 Cb -0.38 0.38 0.00 0.00 -0.57 0.00 0.00 34.95 34.38 1r1s s ARG 148 CO 0.42 -0.20 0.16 -0.40 -1.08 0.00 0.00 175.30 174.20