#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x9r s GLU 1 N 0.00 0.20 -0.23 2.12 2.56 -1.26 -5.04 118.70 117.05 1x9r s GLU 1 Ca 0.00 0.53 -0.09 0.00 0.00 0.00 0.00 54.97 55.41 1x9r s GLU 1 Cb 0.00 -0.12 -0.04 0.00 2.00 0.00 0.00 34.13 35.96 1x9r s GLU 1 CO 0.00 -0.17 0.11 -0.51 -0.56 0.00 0.00 175.26 174.13 1x9r s ASP 2 N 1.29 5.68 -0.11 -1.70 -0.00 -1.26 -1.38 116.67 119.19 1x9r s ASP 2 Ca -0.09 -0.01 -0.02 0.00 -0.00 0.00 0.00 52.55 52.44 1x9r s ASP 2 Cb -0.10 -2.02 -0.03 0.00 -0.00 0.00 0.00 42.92 40.77 1x9r s ASP 2 CO -0.08 0.05 -0.04 -0.31 -0.00 0.00 0.00 175.17 174.79 1x9r s TYR 3 N 1.13 3.04 -0.50 4.23 1.51 0.50 -4.98 117.35 122.28 1x9r s TYR 3 Ca 0.06 -0.04 -0.16 0.00 -1.01 0.00 0.00 57.07 55.92 1x9r s TYR 3 Cb -0.14 -1.83 0.10 0.00 -0.11 0.00 0.00 41.96 39.98 1x9r s TYR 3 CO 0.04 0.24 0.44 -0.51 -1.11 0.00 0.00 175.55 174.65 1x9r s ASP 4 N -0.40 6.16 -0.07 2.29 1.01 -1.26 -0.66 116.67 123.74 1x9r s ASP 4 Ca 0.07 -1.55 -0.34 0.00 0.71 0.00 0.00 52.55 51.43 1x9r s ASP 4 Cb -0.12 -2.19 -0.12 0.00 1.01 0.00 0.00 42.92 41.50 1x9r s ASP 4 CO 0.02 -0.75 1.85 0.52 0.21 0.00 0.00 175.17 177.03 1x9r n VAL 5 N 5.22 0.52 -0.07 -1.27 0.31 -0.56 0.18 118.33 122.66 1x9r n VAL 5 Ca -0.13 -0.09 0.00 0.00 -0.01 0.00 0.00 64.34 64.11 1x9r n VAL 5 Cb 0.42 -1.84 0.00 0.00 -0.91 0.00 0.00 33.84 31.51 1x9r n VAL 5 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1x9r n GLY 6 N 4.31 1.20 7.00 2.92 0.00 -1.26 -3.32 105.19 116.04 1x9r n GLY 6 Ca 0.22 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.24 1x9r n GLY 6 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1x9r n GLY 7 N -2.00 3.49 0.31 -0.02 0.00 0.13 -2.34 105.19 104.75 1x9r n GLY 7 Ca 0.00 -0.15 0.07 0.00 0.00 0.00 0.00 46.02 45.94 1x9r n GLY 7 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1x9r h ASP 8 N 1.95 0.55 0.59 1.61 3.32 -1.91 0.24 116.42 122.78 1x9r h ASP 8 Ca 0.00 0.09 0.00 0.00 0.02 0.00 0.00 57.03 57.14 1x9r h ASP 8 Cb 0.00 -0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.55 1x9r h ASP 8 CO 0.00 0.24 0.00 0.23 -1.72 0.00 0.00 179.24 177.99 1x9r n MET 9 N -4.85 0.02 0.00 3.56 2.81 -0.99 -4.99 117.12 112.69 1x9r n MET 9 Ca 0.17 0.19 0.00 0.00 -1.81 0.00 0.00 57.70 56.24 1x9r n MET 9 Cb 0.42 -1.50 0.00 0.00 -0.71 0.00 0.00 33.22 31.43 1x9r n MET 9 CO 0.00 0.00 0.00 0.39 1.51 0.00 0.00 175.97 177.87 1x9r n GLU 10 N -1.48 0.00 -3.00 0.03 1.02 0.07 -4.15 120.64 113.12 1x9r n GLU 10 Ca 0.05 0.00 -0.44 0.00 -0.02 0.00 0.00 57.16 56.75 1x9r n GLU 10 Cb 0.20 0.00 -0.04 0.00 -0.02 0.00 0.00 31.44 31.58 1x9r n GLU 10 CO 0.00 0.00 0.00 -0.46 1.18 0.00 0.00 177.13 177.85 1x9r s TRP 11 N 0.00 2.95 0.33 -0.32 -0.00 -0.89 -4.18 118.94 116.82 1x9r s TRP 11 Ca 0.00 -0.95 0.06 0.00 -0.00 0.00 0.00 56.10 55.21 1x9r s TRP 11 Cb 0.00 -4.15 -0.03 0.00 -0.00 0.00 0.00 33.47 29.30 1x9r s TRP 11 CO 0.00 -1.44 0.30 -1.59 -0.00 0.00 0.00 176.95 174.22 1x9r s LYS 12 N 3.02 1.78 -0.42 5.86 0.00 -1.26 -4.62 119.74 124.10 1x9r s LYS 12 Ca 0.19 -2.00 -0.28 0.00 0.00 0.00 0.00 55.97 53.89 1x9r s LYS 12 Cb -0.18 0.34 0.02 0.00 0.00 0.00 0.00 37.83 38.02 1x9r s LYS 12 CO 0.04 -0.67 1.04 0.50 0.00 0.00 0.00 175.35 176.26 1x9r s ARG 13 N -3.40 3.77 0.48 1.78 3.52 -1.26 -4.76 118.95 119.08 1x9r s ARG 13 Ca 0.40 0.57 -0.21 0.00 -0.13 0.00 0.00 55.73 56.36 1x9r s ARG 13 Cb 0.02 -3.86 -0.08 0.00 -1.56 0.00 0.00 34.95 29.47 1x9r s ARG 13 CO 0.27 -1.17 1.07 -1.25 -0.81 0.00 0.00 175.30 173.41 1x9r s PRO 14 N 3.96 3.75 0.26 5.12 0.04 -1.26 -4.96 135.00 141.91 1x9r s PRO 14 Ca 0.43 1.47 0.18 0.00 0.04 0.00 0.00 61.00 63.12 1x9r s PRO 14 Cb -0.10 -2.16 0.07 0.00 0.04 0.00 0.00 34.50 32.36 1x9r s PRO 14 CO 0.25 -0.49 1.31 0.77 0.04 0.00 0.00 177.00 178.88 1x9r h SER 15 N 1.65 0.00 -3.25 6.66 0.02 -1.95 -3.43 113.55 113.25 1x9r h SER 15 Ca -0.49 0.00 -0.67 0.00 -0.84 0.00 0.00 61.79 59.79 1x9r h SER 15 Cb 1.23 0.00 -0.31 0.00 0.14 0.00 0.00 62.40 63.46 1x9r h SER 15 CO 0.59 0.35 -0.81 -0.62 -1.14 0.00 0.00 176.83 175.20 1x9r s ASP 16 N -6.13 3.60 0.00 3.07 2.15 -1.26 -5.00 116.67 113.09 1x9r s ASP 16 Ca 0.03 -0.50 0.17 0.00 0.43 0.00 0.00 52.55 52.68 1x9r s ASP 16 Cb 0.07 -1.56 1.02 0.00 -0.30 0.00 0.00 42.92 42.15 1x9r s ASP 16 CO 0.75 0.06 1.46 -0.81 -0.17 0.00 0.00 175.17 176.45 1x9r n PRO 17 N 4.23 0.50 -0.01 4.34 -0.04 -1.25 -2.21 135.00 140.56 1x9r n PRO 17 Ca -0.19 0.02 0.11 0.00 -0.04 0.00 0.00 63.50 63.39 1x9r n PRO 17 Cb 0.51 -1.50 0.10 0.00 -0.04 0.00 0.00 33.50 32.57 1x9r n PRO 17 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 1x9r n LYS 18 N -1.04 1.99 -0.20 0.54 4.76 -1.26 -4.65 118.16 118.29 1x9r n LYS 18 Ca 0.12 -1.80 0.01 0.00 -2.87 0.00 0.00 58.31 53.77 1x9r n LYS 18 Cb 0.07 -1.41 0.11 0.00 -1.84 0.00 0.00 35.03 31.96 1x9r n LYS 18 CO 0.00 0.00 0.00 0.35 -1.37 0.00 0.00 177.40 176.38 1x9r h PHE 19 N 4.16 0.14 0.00 2.13 3.57 -1.78 0.34 116.94 125.50 1x9r h PHE 19 Ca 0.00 0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.54 1x9r h PHE 19 Cb 0.89 0.03 0.00 0.00 2.79 0.00 0.00 35.95 39.66 1x9r h PHE 19 CO 0.02 -0.07 -0.26 1.88 -2.23 0.00 0.00 178.31 177.65 1x9r h TYR 20 N 0.22 0.00 -0.24 0.41 0.05 -1.83 -1.25 116.97 114.33 1x9r h TYR 20 Ca 0.32 0.00 -0.20 0.00 0.05 0.00 0.00 58.73 58.90 1x9r h TYR 20 Cb 0.49 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.24 1x9r h TYR 20 CO -0.28 0.00 -0.62 0.82 -1.05 0.00 0.00 178.16 177.03 1x9r h ILE 21 N 0.00 1.28 -0.40 -2.88 2.04 -1.63 -2.37 117.51 113.54 1x9r h ILE 21 Ca 0.00 -1.81 -0.15 0.00 1.00 0.00 0.00 64.86 63.91 1x9r h ILE 21 Cb 0.92 1.76 -0.01 0.00 -0.74 0.00 0.00 36.82 38.75 1x9r h ILE 21 CO 0.00 0.58 -0.33 0.74 0.00 0.00 0.00 178.15 179.15 1x9r h THR 22 N 0.62 1.27 -0.56 -0.27 2.02 -0.89 -1.31 112.91 113.78 1x9r h THR 22 Ca -0.01 -1.50 -0.04 0.00 0.77 0.00 0.00 66.41 65.64 1x9r h THR 22 Cb 1.24 1.34 -0.03 0.00 -1.74 0.00 0.00 68.15 68.96 1x9r h THR 22 CO 0.13 0.50 0.19 -0.25 0.37 0.00 0.00 175.52 176.47 1x9r h TRP 23 N 0.75 0.85 0.00 3.16 7.01 -1.17 -2.91 115.95 123.63 1x9r h TRP 23 Ca 0.07 -0.06 0.00 0.00 2.11 0.00 0.00 58.89 61.01 1x9r h TRP 23 Cb 0.92 -0.26 0.00 0.00 -2.10 0.00 0.00 29.16 27.72 1x9r h TRP 23 CO 0.06 0.68 -0.77 0.00 -2.79 0.00 0.00 178.44 175.62 1x9r h ALA 24 N 1.39 0.60 -1.90 2.65 0.00 -1.40 -3.44 119.26 117.16 1x9r h ALA 24 Ca 0.19 0.00 -0.65 0.00 0.00 0.00 0.00 54.91 54.45 1x9r h ALA 24 Cb 0.22 0.00 0.03 0.00 0.00 0.00 0.00 17.79 18.03 1x9r h ALA 24 CO -0.01 0.00 0.94 2.41 0.00 0.00 0.00 179.25 182.58 1x9r n THR 25 N -2.68 0.36 0.00 0.00 -1.04 -0.50 -2.09 114.28 108.33 1x9r n THR 25 Ca 0.01 -0.06 0.00 0.00 -2.04 0.00 0.00 64.05 61.96 1x9r n THR 25 Cb 0.53 -1.54 0.00 0.00 -1.82 0.00 0.00 70.33 67.50 1x9r n THR 25 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1x9r n GLY 26 N 4.01 3.07 3.78 3.41 0.00 -1.26 -4.99 105.19 113.21 1x9r n GLY 26 Ca 0.22 -0.63 -0.36 0.00 0.00 0.00 0.00 46.02 45.26 1x9r n GLY 26 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1x9r s LYS 27 N 0.00 3.88 -0.24 1.61 1.02 -0.89 -5.03 119.74 120.09 1x9r s LYS 27 Ca 0.00 1.58 -0.07 0.00 0.02 0.00 0.00 55.97 57.50 1x9r s LYS 27 Cb 0.00 -2.35 -0.02 0.00 -0.52 0.00 0.00 37.83 34.93 1x9r s LYS 27 CO 0.00 -0.41 0.05 0.99 -0.92 0.00 0.00 175.35 175.06 1x9r s THR 28 N -1.70 4.12 -0.30 2.17 2.01 -1.26 -5.05 115.64 115.63 1x9r s THR 28 Ca 0.63 -0.24 -0.09 0.00 0.31 0.00 0.00 61.69 62.30 1x9r s THR 28 Cb -0.23 -2.92 -0.01 0.00 0.01 0.00 0.00 72.50 69.35 1x9r s THR 28 CO 0.28 0.36 0.13 -0.36 -0.69 0.00 0.00 174.62 174.35 1x9r s PHE 29 N 1.56 3.16 0.14 4.92 0.40 -1.26 -5.08 117.98 121.83 1x9r s PHE 29 Ca 0.06 -0.59 0.06 0.00 -0.60 0.00 0.00 56.93 55.85 1x9r s PHE 29 Cb -0.15 -2.33 -0.04 0.00 0.51 0.00 0.00 43.02 41.01 1x9r s PHE 29 CO 0.02 -0.45 0.04 1.03 0.70 0.00 0.00 175.22 176.56 1x9r s ARG 30 N 1.60 2.61 0.31 0.44 0.52 -1.26 -1.61 118.95 121.56 1x9r s ARG 30 Ca 0.05 -0.93 -0.29 0.00 -0.52 0.00 0.00 55.73 54.03 1x9r s ARG 30 Cb -0.17 -2.51 -0.12 0.00 0.52 0.00 0.00 34.95 32.66 1x9r s ARG 30 CO 0.06 0.50 1.37 0.28 0.02 0.00 0.00 175.30 177.53 1x9r n VAL 31 N 0.07 1.59 0.00 3.52 0.31 -1.13 -0.95 118.33 121.74 1x9r n VAL 31 Ca -0.10 -0.40 0.00 0.00 -0.01 0.00 0.00 64.34 63.84 1x9r n VAL 31 Cb 0.54 -1.62 0.00 0.00 -0.91 0.00 0.00 33.84 31.85 1x9r n VAL 31 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1x9r n GLY 32 N 1.30 3.00 3.82 2.92 0.00 0.80 -4.64 105.19 112.39 1x9r n GLY 32 Ca 0.07 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.78 1x9r n GLY 32 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1x9r s ASP 33 N -0.58 5.28 -0.01 1.61 1.01 -0.13 -3.62 116.67 120.23 1x9r s ASP 33 Ca 0.00 1.59 0.07 0.00 0.71 0.00 0.00 52.55 54.91 1x9r s ASP 33 Cb 0.00 -2.45 -0.02 0.00 1.01 0.00 0.00 42.92 41.47 1x9r s ASP 33 CO 0.00 -1.51 -0.22 -0.70 0.21 0.00 0.00 175.17 172.95 1x9r s GLU 34 N -5.06 1.76 -0.11 8.23 2.12 -0.48 -0.89 118.70 124.28 1x9r s GLU 34 Ca 0.58 -0.79 -0.02 0.00 0.36 0.00 0.00 54.97 55.10 1x9r s GLU 34 Cb -0.14 -1.71 -0.03 0.00 0.26 0.00 0.00 34.13 32.51 1x9r s GLU 34 CO 0.55 0.47 -0.04 -0.51 -0.54 0.00 0.00 175.26 175.19 1x9r s LEU 35 N -0.55 3.28 -0.10 2.70 1.43 -0.32 -0.37 118.68 124.75 1x9r s LEU 35 Ca 0.08 -0.03 0.03 0.00 -1.03 0.00 0.00 54.13 53.18 1x9r s LEU 35 Cb -0.08 -1.75 0.01 0.00 0.03 0.00 0.00 46.19 44.39 1x9r s LEU 35 CO -0.01 0.29 -0.17 -0.70 0.23 0.00 0.00 176.35 175.98 1x9r s GLU 36 N -0.34 2.38 -0.29 1.70 2.12 0.17 -0.59 118.70 123.86 1x9r s GLU 36 Ca 0.06 -0.63 -0.03 0.00 0.36 0.00 0.00 54.97 54.72 1x9r s GLU 36 Cb -0.12 -1.92 0.03 0.00 0.26 0.00 0.00 34.13 32.38 1x9r s GLU 36 CO 0.02 0.03 0.00 -0.06 -0.54 0.00 0.00 175.26 174.72 1x9r s PHE 37 N 0.71 3.17 -0.07 5.30 0.40 0.56 -1.50 117.98 126.55 1x9r s PHE 37 Ca -0.12 -1.57 -0.02 0.00 -0.60 0.00 0.00 56.93 54.62 1x9r s PHE 37 Cb -0.16 -2.13 -0.03 0.00 0.51 0.00 0.00 43.02 41.20 1x9r s PHE 37 CO 0.03 -0.73 0.03 0.34 0.70 0.00 0.00 175.22 175.58 1x9r s ASP 38 N 1.33 5.39 0.16 1.36 -1.08 -1.26 -1.35 116.67 121.23 1x9r s ASP 38 Ca -0.02 0.16 -0.23 0.00 -0.52 0.00 0.00 52.55 51.94 1x9r s ASP 38 Cb -0.18 -1.54 0.08 0.00 -1.46 0.00 0.00 42.92 39.82 1x9r s ASP 38 CO -0.01 0.36 1.06 0.72 0.52 0.00 0.00 175.17 177.81 1x9r s PHE 39 N -0.97 0.06 0.00 -5.34 -0.12 -1.26 -2.10 117.98 108.26 1x9r s PHE 39 Ca 0.16 -0.43 -0.16 0.00 -0.05 0.00 0.00 56.93 56.44 1x9r s PHE 39 Cb -0.11 0.69 -0.06 0.00 -0.63 0.00 0.00 43.02 42.90 1x9r s PHE 39 CO 0.05 -0.86 0.46 0.00 -0.05 0.00 0.00 175.22 174.83 1x9r s ALA 40 N -2.18 3.64 0.02 1.99 0.00 -1.26 -4.60 121.76 119.37 1x9r s ALA 40 Ca 0.22 -0.14 -0.39 0.00 0.00 0.00 0.00 51.96 51.65 1x9r s ALA 40 Cb -0.02 -2.49 -0.19 0.00 0.00 0.00 0.00 23.12 20.42 1x9r s ALA 40 CO 0.05 0.39 1.17 0.00 0.00 0.00 0.00 175.76 177.36 1x9r n ALA 41 N 2.05 -2.73 -0.47 0.00 0.00 -1.26 -0.98 120.51 117.12 1x9r n ALA 41 Ca -0.12 0.57 0.00 0.00 0.00 0.00 0.00 53.44 53.89 1x9r n ALA 41 Cb 0.52 -1.87 0.00 0.00 0.00 0.00 0.00 19.45 18.10 1x9r n ALA 41 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1x9r n GLY 42 N 1.87 0.66 0.10 0.00 0.00 -1.26 -4.78 105.19 101.77 1x9r n GLY 42 Ca 0.20 0.00 0.05 0.00 0.00 0.00 0.00 46.02 46.27 1x9r n GLY 42 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1x9r n MET 43 N -2.00 0.62 -3.94 1.61 2.81 -0.15 -4.98 117.12 111.08 1x9r n MET 43 Ca 0.00 0.15 -0.10 0.00 -1.81 0.00 0.00 57.70 55.95 1x9r n MET 43 Cb 0.00 -1.79 -0.03 0.00 -0.71 0.00 0.00 33.22 30.69 1x9r n MET 43 CO 0.00 0.00 0.00 -1.01 1.51 0.00 0.00 175.97 176.47 1x9r s HIS 44 N -3.13 0.33 0.29 2.03 3.76 -1.24 -4.92 115.29 112.41 1x9r s HIS 44 Ca -0.02 -0.77 -0.11 0.00 -0.15 0.00 0.00 55.06 54.01 1x9r s HIS 44 Cb 0.09 0.40 0.04 0.00 1.11 0.00 0.00 32.58 34.22 1x9r s HIS 44 CO 0.81 -1.21 0.58 -0.40 -0.85 0.00 0.00 174.74 173.67 1x9r n ASP 45 N -0.85 -1.69 -3.96 1.40 5.75 -1.26 -4.93 116.55 111.01 1x9r n ASP 45 Ca -0.03 -2.16 -0.21 0.00 -0.01 0.00 0.00 54.79 52.38 1x9r n ASP 45 Cb 0.61 2.81 -0.16 0.00 -1.03 0.00 0.00 41.12 43.35 1x9r n ASP 45 CO 0.00 0.00 0.00 -0.69 -0.11 0.00 0.00 177.20 176.40 1x9r s VAL 46 N -2.34 0.72 -0.10 2.12 1.01 -0.45 -4.27 120.40 117.09 1x9r s VAL 46 Ca 0.12 -0.28 0.01 0.00 0.00 0.00 0.00 61.98 61.82 1x9r s VAL 46 Cb -0.04 -0.68 0.02 0.00 0.00 0.00 0.00 36.38 35.68 1x9r s VAL 46 CO 0.09 0.25 -0.11 0.00 0.00 0.00 0.00 175.10 175.33 1x9r s ALA 47 N 0.52 1.40 -0.25 5.51 0.00 -0.58 -1.09 121.76 127.27 1x9r s ALA 47 Ca -0.08 -0.56 -0.19 0.00 0.00 0.00 0.00 51.96 51.13 1x9r s ALA 47 Cb -0.12 -0.79 -0.02 0.00 0.00 0.00 0.00 23.12 22.19 1x9r s ALA 47 CO 0.01 -0.18 0.59 0.08 0.00 0.00 0.00 175.76 176.25 1x9r s VAL 48 N 1.23 5.02 0.35 0.00 1.01 -0.60 -1.81 120.40 125.59 1x9r s VAL 48 Ca -0.03 1.05 0.03 0.00 0.00 0.00 0.00 61.98 63.03 1x9r s VAL 48 Cb -0.14 -3.90 -0.04 0.00 0.00 0.00 0.00 36.38 32.30 1x9r s VAL 48 CO -0.03 0.06 0.10 0.68 0.00 0.00 0.00 175.10 175.91 1x9r s VAL 49 N 2.34 0.76 0.80 2.92 -7.23 0.19 0.36 120.40 120.55 1x9r s VAL 49 Ca 0.25 -2.00 -0.12 0.00 -1.81 0.00 0.00 61.98 58.30 1x9r s VAL 49 Cb -0.16 -2.56 0.07 0.00 0.56 0.00 0.00 36.38 34.30 1x9r s VAL 49 CO 0.09 0.00 1.14 0.42 -0.31 0.00 0.00 175.10 176.44 1x9r s THR 50 N -3.36 2.53 0.35 5.32 -4.23 -1.26 -4.04 115.64 110.94 1x9r s THR 50 Ca 0.31 0.17 0.03 0.00 -1.18 0.00 0.00 61.69 61.02 1x9r s THR 50 Cb 0.06 -3.08 0.27 0.00 1.34 0.00 0.00 72.50 71.09 1x9r s THR 50 CO 0.15 -0.22 1.99 0.50 -0.54 0.00 0.00 174.62 176.50 1x9r h LYS 51 N -1.05 0.83 -0.20 3.99 3.64 -1.97 -0.52 116.57 121.29 1x9r h LYS 51 Ca -0.47 -0.05 -0.07 0.00 -1.27 0.00 0.00 60.65 58.80 1x9r h LYS 51 Cb 1.30 -0.19 -0.00 0.00 -0.41 0.00 0.00 32.23 32.93 1x9r h LYS 51 CO 0.64 0.55 -0.14 0.22 -2.27 0.00 0.00 179.45 178.45 1x9r h ASP 52 N 0.86 0.46 0.47 4.20 1.82 -1.99 -1.13 116.42 121.11 1x9r h ASP 52 Ca 0.26 -0.44 -0.05 0.00 -0.39 0.00 0.00 57.03 56.41 1x9r h ASP 52 Cb -0.01 -0.13 -0.01 0.00 0.68 0.00 0.00 39.33 39.86 1x9r h ASP 52 CO -0.07 0.80 -0.23 0.00 -1.61 0.00 0.00 179.24 178.14 1x9r h ALA 53 N 0.67 1.27 -0.06 -0.78 0.00 -1.83 -1.56 119.26 116.97 1x9r h ALA 53 Ca 0.04 -0.21 -0.05 0.00 0.00 0.00 0.00 54.91 54.69 1x9r h ALA 53 Cb 0.65 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.40 1x9r h ALA 53 CO 0.04 0.29 -0.17 0.35 0.00 0.00 0.00 179.25 179.76 1x9r h PHE 54 N 0.00 0.29 -0.18 0.00 3.57 -0.88 0.05 116.94 119.79 1x9r h PHE 54 Ca -0.00 -0.11 -0.08 0.00 3.53 0.00 0.00 57.97 61.30 1x9r h PHE 54 Cb 0.53 -0.05 -0.01 0.00 2.79 0.00 0.00 35.95 39.21 1x9r h PHE 54 CO 0.00 0.78 -0.26 -0.44 -2.23 0.00 0.00 178.31 176.16 1x9r h ASP 55 N -0.29 0.33 -0.41 0.41 3.32 -0.89 -3.17 116.42 115.72 1x9r h ASP 55 Ca -0.00 -0.11 0.00 0.00 0.02 0.00 0.00 57.03 56.94 1x9r h ASP 55 Cb 0.78 -0.09 0.00 0.00 0.22 0.00 0.00 39.33 40.24 1x9r h ASP 55 CO 0.04 0.60 0.00 0.59 -1.72 0.00 0.00 179.24 178.74 1x9r n ASN 56 N -4.14 3.18 -3.78 6.45 3.02 -0.62 -4.99 115.26 114.39 1x9r n ASN 56 Ca -0.01 -1.93 -0.23 0.00 -0.03 0.00 0.00 54.58 52.38 1x9r n ASN 56 Cb 0.39 -0.27 0.02 0.00 -0.61 0.00 0.00 39.78 39.30 1x9r n ASN 56 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1x9r s LYS 58 N -6.16 4.25 -0.02 0.00 2.20 -0.26 -4.94 119.74 114.81 1x9r s LYS 58 Ca 0.03 0.57 0.21 0.00 -0.36 0.00 0.00 55.97 56.42 1x9r s LYS 58 Cb -0.02 -3.54 -0.29 0.00 -1.51 0.00 0.00 37.83 32.48 1x9r s LYS 58 CO 0.83 -0.12 0.62 1.63 -0.36 0.00 0.00 175.35 177.96 1x9r n LYS 59 N 4.61 0.47 -2.24 4.03 5.02 -1.26 -4.82 118.16 123.97 1x9r n LYS 59 Ca -0.03 -0.12 -0.36 0.00 -2.02 0.00 0.00 58.31 55.78 1x9r n LYS 59 Cb 0.50 -1.50 0.00 0.00 -0.02 0.00 0.00 35.03 34.02 1x9r n LYS 59 CO 0.00 0.00 0.00 -1.21 -0.52 0.00 0.00 177.40 175.67 1x9r s GLU 60 N -3.29 3.47 -0.55 1.97 8.01 -1.26 -4.27 118.70 122.79 1x9r s GLU 60 Ca -0.02 1.69 -0.16 0.00 0.01 0.00 0.00 54.97 56.48 1x9r s GLU 60 Cb 0.14 -2.14 0.02 0.00 -4.31 0.00 0.00 34.13 27.85 1x9r s GLU 60 CO 0.87 -0.77 0.54 0.09 0.01 0.00 0.00 175.26 176.00 1x9r n ASN 61 N -1.03 -4.33 -4.70 -0.19 3.02 -1.26 -4.98 115.26 101.79 1x9r n ASN 61 Ca 0.10 -0.50 -0.29 0.00 -0.03 0.00 0.00 54.58 53.86 1x9r n ASN 61 Cb 0.50 -1.35 0.16 0.00 -0.61 0.00 0.00 39.78 38.48 1x9r n ASN 61 CO 0.00 0.00 0.00 -2.84 -2.62 0.00 0.00 177.26 171.80 1x9r s PRO 62 N -3.34 0.73 0.06 3.52 0.02 -1.26 -5.00 135.00 129.73 1x9r s PRO 62 Ca 0.16 0.58 -0.17 0.00 0.02 0.00 0.00 61.00 61.60 1x9r s PRO 62 Cb -0.02 -1.77 -0.15 0.00 0.02 0.00 0.00 34.50 32.59 1x9r s PRO 62 CO 0.75 -2.54 1.30 0.82 -0.33 0.00 0.00 177.00 177.00 1x9r h ILE 63 N -1.76 1.34 -3.90 2.83 2.04 0.60 -3.46 117.51 115.20 1x9r h ILE 63 Ca -0.53 -1.70 -0.33 0.00 1.00 0.00 0.00 64.86 63.31 1x9r h ILE 63 Cb 1.32 1.98 -0.20 0.00 -0.74 0.00 0.00 36.82 39.18 1x9r h ILE 63 CO 0.57 0.52 -0.75 -0.44 0.00 0.00 0.00 178.15 178.05 1x9r s SER 64 N -6.63 1.27 -0.04 1.72 0.01 -1.07 -4.96 113.70 104.00 1x9r s SER 64 Ca -0.13 -0.65 -0.01 0.00 1.31 0.00 0.00 55.95 56.48 1x9r s SER 64 Cb 0.07 0.00 0.03 0.00 0.21 0.00 0.00 66.02 66.33 1x9r s SER 64 CO 0.83 -0.18 0.07 -2.28 0.41 0.00 0.00 173.24 172.08 1x9r s HIS 65 N -1.65 0.01 -0.01 2.43 2.46 -1.26 -1.56 115.29 115.71 1x9r s HIS 65 Ca -0.03 0.26 0.01 0.00 0.47 0.00 0.00 55.06 55.77 1x9r s HIS 65 Cb -0.08 -0.34 -0.00 0.00 -0.13 0.00 0.00 32.58 32.03 1x9r s HIS 65 CO 0.01 -0.16 -0.03 0.00 -2.47 0.00 0.00 174.74 172.08 1x9r s MET 66 N 1.69 0.31 -0.00 2.88 0.23 -0.25 -5.04 119.30 119.12 1x9r s MET 66 Ca -0.02 -0.12 0.08 0.00 -1.03 0.00 0.00 55.69 54.60 1x9r s MET 66 Cb -0.12 -0.31 -0.10 0.00 -1.53 0.00 0.00 34.83 32.77 1x9r s MET 66 CO -0.04 0.06 0.26 0.25 -2.03 0.00 0.00 175.02 173.52 1x9r n THR 67 N 3.08 0.00 -3.81 3.16 -2.24 -1.26 -1.35 114.28 111.86 1x9r n THR 67 Ca -0.14 -0.26 -0.36 0.00 -2.27 0.00 0.00 64.05 61.02 1x9r n THR 67 Cb 0.58 0.71 -0.13 0.00 -2.10 0.00 0.00 70.33 69.39 1x9r n THR 67 CO 0.00 0.00 0.00 0.42 -0.57 0.00 0.00 175.07 174.92 1x9r s THR 68 N -2.06 4.03 0.16 4.28 -4.23 -1.26 -4.50 115.64 112.07 1x9r s THR 68 Ca 0.00 -0.27 -0.33 0.00 -1.18 0.00 0.00 61.69 59.92 1x9r s THR 68 Cb 0.05 -2.87 -0.16 0.00 1.34 0.00 0.00 72.50 70.86 1x9r s THR 68 CO 0.31 0.37 1.10 -0.81 -0.54 0.00 0.00 174.62 175.05 1x9r n PRO 69 N 4.86 0.97 -0.49 3.99 -0.04 -1.26 -4.21 135.00 138.83 1x9r n PRO 69 Ca -0.17 0.35 0.00 0.00 -0.04 0.00 0.00 63.50 63.64 1x9r n PRO 69 Cb 0.51 -1.80 0.00 0.00 -0.04 0.00 0.00 33.50 32.17 1x9r n PRO 69 CO 0.00 0.00 0.00 -0.35 -0.04 0.00 0.00 175.50 175.11 1x9r n PRO 70 N 1.63 0.00 -3.31 0.54 -0.04 -1.26 -5.00 135.00 127.56 1x9r n PRO 70 Ca 0.15 0.19 -0.41 0.00 -0.04 0.00 0.00 63.50 63.39 1x9r n PRO 70 Cb 0.23 -0.30 -0.09 0.00 -0.04 0.00 0.00 33.50 33.31 1x9r n PRO 70 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 1x9r s VAL 71 N 0.00 5.08 -0.20 0.52 1.01 -0.45 -4.93 120.40 121.42 1x9r s VAL 71 Ca 0.00 0.10 -0.03 0.00 0.00 0.00 0.00 61.98 62.05 1x9r s VAL 71 Cb 0.00 -3.93 -0.01 0.00 0.00 0.00 0.00 36.38 32.45 1x9r s VAL 71 CO 0.00 -0.21 -0.07 -0.54 0.00 0.00 0.00 175.10 174.27 1x9r s LYS 72 N 2.21 3.34 -0.13 2.72 1.02 -1.26 -0.33 119.74 127.31 1x9r s LYS 72 Ca 0.15 -0.65 0.01 0.00 0.02 0.00 0.00 55.97 55.50 1x9r s LYS 72 Cb -0.16 -2.91 0.02 0.00 -0.52 0.00 0.00 37.83 34.26 1x9r s LYS 72 CO 0.13 -0.14 -0.16 0.42 -0.92 0.00 0.00 175.35 174.67 1x9r s ILE 73 N 1.30 1.64 0.04 2.17 1.01 0.25 -4.97 121.20 122.65 1x9r s ILE 73 Ca 0.04 -0.71 -0.25 0.00 0.00 0.00 0.00 60.65 59.73 1x9r s ILE 73 Cb -0.14 -1.50 -0.05 0.00 0.01 0.00 0.00 42.46 40.77 1x9r s ILE 73 CO -0.03 0.47 0.75 -0.32 0.00 0.00 0.00 174.94 175.81 1x9r s MET 74 N 1.12 4.48 -0.76 2.79 1.75 -1.26 -1.18 119.30 126.24 1x9r s MET 74 Ca -0.03 1.04 -0.21 0.00 -1.25 0.00 0.00 55.69 55.25 1x9r s MET 74 Cb -0.14 -3.36 0.09 0.00 2.84 0.00 0.00 34.83 34.26 1x9r s MET 74 CO -0.05 0.29 1.02 -0.51 -0.65 0.00 0.00 175.02 175.12 1x9r s LEU 75 N -0.07 4.67 0.00 4.11 1.43 -0.07 -4.88 118.68 123.88 1x9r s LEU 75 Ca 0.38 -1.42 0.22 0.00 -1.03 0.00 0.00 54.13 52.28 1x9r s LEU 75 Cb -0.20 -2.41 -0.13 0.00 0.03 0.00 0.00 46.19 43.48 1x9r s LEU 75 CO 0.23 -1.28 0.97 0.59 0.23 0.00 0.00 176.35 177.08 1x9r n ASN 76 N 7.23 1.15 -3.94 2.29 3.02 -1.26 -0.14 115.26 123.60 1x9r n ASN 76 Ca 0.07 -1.04 -0.14 0.00 -0.03 0.00 0.00 54.58 53.43 1x9r n ASN 76 Cb 0.47 0.85 -0.14 0.00 -0.61 0.00 0.00 39.78 40.35 1x9r n ASN 76 CO 0.00 0.00 0.00 0.42 -2.62 0.00 0.00 177.26 175.06 1x9r s THR 77 N -2.90 0.29 0.75 3.41 -4.23 -1.26 -4.88 115.64 106.82 1x9r s THR 77 Ca 0.10 -0.20 -0.14 0.00 -1.18 0.00 0.00 61.69 60.27 1x9r s THR 77 Cb 0.16 -0.26 0.05 0.00 1.34 0.00 0.00 72.50 73.80 1x9r s THR 77 CO 0.80 0.06 1.20 0.42 -0.54 0.00 0.00 174.62 176.56 1x9r s THR 78 N -0.15 2.29 0.00 3.99 -4.23 -1.26 -4.75 115.64 111.53 1x9r s THR 78 Ca 0.01 0.14 0.00 0.00 -1.18 0.00 0.00 61.69 60.65 1x9r s THR 78 Cb -0.02 -2.65 0.00 0.00 1.34 0.00 0.00 72.50 71.17 1x9r s THR 78 CO -0.00 -0.08 0.00 0.61 -0.54 0.00 0.00 174.62 174.61 1x9r n GLY 79 N 0.34 -0.20 3.75 3.99 0.00 0.26 -4.88 105.19 108.45 1x9r n GLY 79 Ca 0.13 -2.28 -0.41 0.00 0.00 0.00 0.00 46.02 43.47 1x9r n GLY 79 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1x9r s PRO 80 N -0.64 4.69 -0.03 1.61 0.04 -1.26 0.12 135.00 139.53 1x9r s PRO 80 Ca 0.00 1.65 0.06 0.00 0.04 0.00 0.00 61.00 62.74 1x9r s PRO 80 Cb 0.00 -3.27 -0.01 0.00 0.04 0.00 0.00 34.50 31.26 1x9r s PRO 80 CO 0.00 0.24 -0.20 -1.14 0.04 0.00 0.00 177.00 175.94 1x9r s GLN 81 N -0.80 1.83 -0.04 4.56 2.00 0.29 -4.92 119.66 122.57 1x9r s GLN 81 Ca 0.46 -0.71 0.03 0.00 -2.00 0.00 0.00 55.36 53.13 1x9r s GLN 81 Cb -0.28 -1.66 0.00 0.00 0.80 0.00 0.00 33.01 31.87 1x9r s GLN 81 CO 0.35 0.36 -0.11 0.71 -0.50 0.00 0.00 175.29 176.10 1x9r s TYR 82 N -0.25 1.23 0.03 1.67 1.51 -1.26 -1.55 117.35 118.73 1x9r s TYR 82 Ca 0.02 -0.35 0.02 0.00 -1.01 0.00 0.00 57.07 55.75 1x9r s TYR 82 Cb -0.10 -0.87 -0.02 0.00 -0.11 0.00 0.00 41.96 40.86 1x9r s TYR 82 CO 0.01 -0.16 -0.07 0.71 -1.11 0.00 0.00 175.55 174.93 1x9r s TYR 83 N 0.29 0.65 0.06 2.71 1.51 -0.13 -0.64 117.35 121.80 1x9r s TYR 83 Ca -0.06 -0.37 -0.05 0.00 -1.01 0.00 0.00 57.07 55.57 1x9r s TYR 83 Cb -0.11 -0.39 -0.02 0.00 -0.11 0.00 0.00 41.96 41.33 1x9r s TYR 83 CO 0.02 -0.05 0.10 0.96 -1.11 0.00 0.00 175.55 175.46 1x9r s ILE 84 N -0.99 0.16 -0.17 2.71 -4.36 -0.75 -0.07 121.20 117.73 1x9r s ILE 84 Ca -0.06 -1.31 -0.12 0.00 -0.26 0.00 0.00 60.65 58.90 1x9r s ILE 84 Cb -0.08 -1.21 -0.05 0.00 1.25 0.00 0.00 42.46 42.38 1x9r s ILE 84 CO 0.00 -0.72 0.23 0.00 0.24 0.00 0.00 174.94 174.69 1x9r n THR 86 N 3.44 0.00 -2.55 0.00 -2.24 -1.26 -3.42 114.28 108.24 1x9r n THR 86 Ca -0.14 -0.28 -0.42 0.00 -2.27 0.00 0.00 64.05 60.94 1x9r n THR 86 Cb 0.52 0.71 -0.03 0.00 -2.10 0.00 0.00 70.33 69.44 1x9r n THR 86 CO 0.00 0.00 0.00 -0.69 -0.57 0.00 0.00 175.07 173.81 1x9r s VAL 87 N -2.08 4.46 0.00 2.28 1.01 -1.26 -4.89 120.40 119.92 1x9r s VAL 87 Ca 0.34 1.76 0.00 0.00 0.00 0.00 0.00 61.98 64.08 1x9r s VAL 87 Cb 0.20 -4.13 0.00 0.00 0.00 0.00 0.00 36.38 32.45 1x9r s VAL 87 CO 0.36 0.04 0.00 0.61 0.00 0.00 0.00 175.10 176.11 1x9r n GLY 88 N 3.20 2.85 0.81 4.51 0.00 -1.26 -2.00 105.19 113.30 1x9r n GLY 88 Ca 0.09 -0.14 0.11 0.00 0.00 0.00 0.00 46.02 46.08 1x9r n GLY 88 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1x9r n ASP 89 N 2.09 2.43 -0.20 1.61 5.75 -1.26 -4.66 116.55 122.31 1x9r n ASP 89 Ca 0.00 -1.84 0.01 0.00 -0.01 0.00 0.00 54.79 52.95 1x9r n ASP 89 Cb 0.00 -0.17 0.11 0.00 -1.03 0.00 0.00 41.12 40.03 1x9r n ASP 89 CO 0.00 0.00 0.00 0.45 -0.11 0.00 0.00 177.20 177.54 1x9r h HIS 90 N 3.18 0.09 -0.26 2.11 3.86 -1.69 -1.85 115.15 120.59 1x9r h HIS 90 Ca 0.00 0.04 0.01 0.00 -1.16 0.00 0.00 60.37 59.26 1x9r h HIS 90 Cb 0.70 0.05 -0.02 0.00 1.06 0.00 0.00 27.41 29.21 1x9r h HIS 90 CO 0.17 -0.10 0.16 0.00 0.86 0.00 0.00 177.93 179.02 1x9r h ARG 92 N 0.33 0.05 -0.64 0.00 3.08 -1.69 0.66 114.38 116.17 1x9r h ARG 92 Ca 0.10 -0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.15 1x9r h ARG 92 Cb -0.02 -0.01 0.00 0.00 0.08 0.00 0.00 29.97 30.02 1x9r h ARG 92 CO -0.04 0.04 0.00 1.33 -1.07 0.00 0.00 179.97 180.23 1x9r n VAL 93 N -4.47 1.16 0.00 2.04 0.24 -0.98 -4.94 118.33 111.38 1x9r n VAL 93 Ca 0.04 -0.92 0.00 0.00 -2.04 0.00 0.00 64.34 61.41 1x9r n VAL 93 Cb 0.32 0.28 0.00 0.00 -1.47 0.00 0.00 33.84 32.97 1x9r n VAL 93 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1x9r n GLY 94 N 1.32 0.80 3.57 7.63 0.00 0.22 -3.93 105.19 114.80 1x9r n GLY 94 Ca 0.22 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.81 1x9r n GLY 94 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1x9r s GLN 95 N -0.43 3.88 0.01 1.61 0.74 -0.08 -4.68 119.66 120.71 1x9r s GLN 95 Ca 0.00 -1.78 -0.27 0.00 0.05 0.00 0.00 55.36 53.36 1x9r s GLN 95 Cb 0.00 -5.46 0.06 0.00 1.10 0.00 0.00 33.01 28.71 1x9r s GLN 95 CO 0.00 -2.22 0.62 -1.59 -0.55 0.00 0.00 175.29 171.55 1x9r s LYS 96 N 4.30 1.08 -0.03 1.67 -2.85 -1.26 -1.83 119.74 120.82 1x9r s LYS 96 Ca 0.51 0.00 0.02 0.00 -1.00 0.00 0.00 55.97 55.50 1x9r s LYS 96 Cb 0.03 0.50 0.01 0.00 -2.06 0.00 0.00 37.83 36.31 1x9r s LYS 96 CO 0.03 -0.38 -0.05 -1.17 0.10 0.00 0.00 175.35 173.88 1x9r s LEU 97 N -1.65 1.64 -0.13 2.77 2.96 0.90 -4.71 118.68 120.46 1x9r s LEU 97 Ca -0.08 -0.12 0.01 0.00 -0.22 0.00 0.00 54.13 53.72 1x9r s LEU 97 Cb -0.01 -0.39 0.02 0.00 0.50 0.00 0.00 46.19 46.31 1x9r s LEU 97 CO 0.03 0.01 -0.16 -0.55 -1.32 0.00 0.00 176.35 174.36 1x9r s SER 98 N 0.42 2.65 0.20 3.68 0.15 -1.26 -0.96 113.70 118.58 1x9r s SER 98 Ca -0.05 -0.48 0.01 0.00 0.70 0.00 0.00 55.95 56.12 1x9r s SER 98 Cb -0.09 -1.18 -0.05 0.00 -1.71 0.00 0.00 66.02 62.99 1x9r s SER 98 CO -0.00 -0.01 0.07 0.27 1.20 0.00 0.00 173.24 174.77 1x9r s ILE 99 N 1.18 0.41 -0.18 6.45 -4.36 -0.59 -5.00 121.20 119.11 1x9r s ILE 99 Ca -0.01 -1.98 -0.01 0.00 -0.26 0.00 0.00 60.65 58.39 1x9r s ILE 99 Cb -0.14 -2.34 0.05 0.00 1.25 0.00 0.00 42.46 41.28 1x9r s ILE 99 CO -0.06 -0.24 -0.03 0.21 0.24 0.00 0.00 174.94 175.07 1x9r s ASN 100 N -3.19 2.94 -0.05 4.36 2.47 -1.26 -0.55 114.94 119.65 1x9r s ASN 100 Ca 0.31 -0.75 -0.25 0.00 0.42 0.00 0.00 52.86 52.59 1x9r s ASN 100 Cb 0.07 -0.85 -0.03 0.00 -1.45 0.00 0.00 41.25 38.98 1x9r s ASN 100 CO 0.08 -0.22 0.77 -0.69 -3.72 0.00 0.00 177.10 173.32 1x9r s VAL 101 N 1.67 5.00 0.08 -5.21 1.01 0.33 -4.49 120.40 118.79 1x9r s VAL 101 Ca -0.00 1.59 0.06 0.00 0.00 0.00 0.00 61.98 63.62 1x9r s VAL 101 Cb -0.16 -4.11 -0.04 0.00 0.00 0.00 0.00 36.38 32.07 1x9r s VAL 101 CO -0.07 0.22 -0.07 0.68 0.00 0.00 0.00 175.10 175.86 1x9r s VAL 102 N 0.90 3.59 -0.95 2.92 -7.23 -0.63 0.90 120.40 119.89 1x9r s VAL 102 Ca 0.41 -1.08 0.00 0.00 -1.81 0.00 0.00 61.98 59.50 1x9r s VAL 102 Cb -0.18 -2.66 0.00 0.00 0.56 0.00 0.00 36.38 34.10 1x9r s VAL 102 CO 0.20 0.18 0.24 0.61 -0.31 0.00 0.00 175.10 176.02