#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 1.64 -0.22 0.03 2.02 -1.26 -5.03 118.70 115.87 1x9r s GLU 1 Ca 0.00 -1.13 -0.04 0.00 0.02 0.00 0.00 54.97 53.82 1x9r s GLU 1 Cb 0.00 -1.87 -0.01 0.00 0.10 0.00 0.00 34.13 32.35 1x9r s GLU 1 CO 0.00 0.47 -0.04 -0.51 0.02 0.00 0.00 175.26 175.20 1x9r s ASP 2 N -1.41 4.30 -0.10 -0.19 1.01 -1.26 -1.13 116.67 117.90 1x9r s ASP 2 Ca 0.11 -0.40 0.00 0.00 0.71 0.00 0.00 52.55 52.97 1x9r s ASP 2 Cb -0.10 -1.74 -0.03 0.00 1.01 0.00 0.00 42.92 42.07 1x9r s ASP 2 CO 0.03 -0.02 -0.08 -0.31 0.21 0.00 0.00 175.17 174.99 1x9r s TYR 3 N 1.48 2.90 -0.53 4.23 1.51 0.10 -4.99 117.35 122.06 1x9r s TYR 3 Ca 0.06 -0.19 -0.17 0.00 -1.01 0.00 0.00 57.07 55.75 1x9r s TYR 3 Cb -0.14 -1.78 0.10 0.00 -0.11 0.00 0.00 41.96 40.03 1x9r s TYR 3 CO -0.03 0.13 0.53 -0.51 -1.11 0.00 0.00 175.55 174.56 1x9r s ASP 4 N -0.33 6.18 0.10 2.29 1.01 -1.26 -0.52 116.67 124.14 1x9r s ASP 4 Ca 0.04 -1.47 -0.33 0.00 0.71 0.00 0.00 52.55 51.50 1x9r s ASP 4 Cb -0.13 -2.23 -0.13 0.00 1.01 0.00 0.00 42.92 41.45 1x9r s ASP 4 CO 0.02 -0.85 1.71 0.52 0.21 0.00 0.00 175.17 176.78 1x9r n VAL 5 N 5.34 0.20 0.00 -1.27 0.31 -0.67 -1.31 118.33 120.93 1x9r n VAL 5 Ca -0.12 -0.04 0.00 0.00 -0.01 0.00 0.00 64.34 64.18 1x9r n VAL 5 Cb 0.42 -1.75 0.00 0.00 -0.91 0.00 0.00 33.84 31.60 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 3.83 2.43 7.00 2.92 0.00 -1.26 -3.61 105.19 116.50 1x9r n GLY 6 Ca 0.18 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.20 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 0.39 0.09 -0.02 0.00 -0.43 -1.85 105.19 101.38 1x9r n GLY 7 Ca 0.00 -0.92 0.12 0.00 0.00 0.00 0.00 46.02 45.23 1x9r n GLY 7 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1x9r n ASP 8 N 1.99 0.58 0.26 1.61 8.00 -1.26 -1.68 116.55 126.05 1x9r n ASP 8 Ca 0.00 0.58 0.13 0.00 0.71 0.00 0.00 54.79 56.21 1x9r n ASP 8 Cb 0.00 -0.73 0.69 0.00 -0.02 0.00 0.00 41.12 41.06 1x9r n ASP 8 CO 0.00 0.00 0.00 0.24 -0.39 0.00 0.00 177.20 177.05 1x9r h MET 9 N 0.00 0.00 0.00 -1.24 2.86 -1.71 -3.47 114.93 111.36 1x9r h MET 9 Ca 0.00 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.64 1x9r h MET 9 Cb 0.56 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.22 1x9r h MET 9 CO 0.00 0.12 0.00 0.39 1.06 0.00 0.00 176.91 178.48 1x9r n GLU 10 N -3.48 0.00 -3.15 1.72 1.02 -0.68 -4.23 120.64 111.84 1x9r n GLU 10 Ca -0.01 0.00 -0.45 0.00 -0.02 0.00 0.00 57.16 56.68 1x9r n GLU 10 Cb 0.28 0.00 -0.04 0.00 -0.02 0.00 0.00 31.44 31.66 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 3.07 0.27 -0.32 -0.00 -0.74 -4.10 118.94 117.13 1x9r s TRP 11 Ca 0.00 -1.07 0.02 0.00 -0.00 0.00 0.00 56.10 55.05 1x9r s TRP 11 Cb 0.00 -3.98 -0.04 0.00 -0.00 0.00 0.00 33.47 29.45 1x9r s TRP 11 CO 0.00 -1.25 0.16 -1.59 -0.00 0.00 0.00 176.95 174.28 1x9r s LYS 12 N 2.40 1.49 -0.41 5.86 -2.85 -1.26 -4.62 119.74 120.35 1x9r s LYS 12 Ca 0.11 -1.83 -0.28 0.00 -1.00 0.00 0.00 55.97 52.96 1x9r s LYS 12 Cb -0.24 0.06 -0.01 0.00 -2.06 0.00 0.00 37.83 35.58 1x9r s LYS 12 CO 0.05 -0.45 1.67 0.50 0.10 0.00 0.00 175.35 177.21 1x9r s ARG 13 N -3.88 3.30 0.41 1.78 3.52 -1.26 -4.69 118.95 118.13 1x9r s ARG 13 Ca 0.38 1.10 -0.25 0.00 -0.13 0.00 0.00 55.73 56.83 1x9r s ARG 13 Cb 0.05 -4.17 -0.08 0.00 -1.56 0.00 0.00 34.95 29.19 1x9r s ARG 13 CO 0.17 -1.91 1.12 -1.25 -0.81 0.00 0.00 175.30 172.63 1x9r s PRO 14 N 5.64 4.06 0.08 5.12 0.04 -1.26 -4.96 135.00 143.72 1x9r s PRO 14 Ca 0.71 1.71 -0.04 0.00 0.04 0.00 0.00 61.00 63.42 1x9r s PRO 14 Cb -0.18 -2.60 -0.26 0.00 0.04 0.00 0.00 34.50 31.50 1x9r s PRO 14 CO 0.31 -0.28 1.16 0.77 0.04 0.00 0.00 177.00 179.00 1x9r h SER 15 N 2.53 0.42 -3.46 6.66 0.02 -1.94 -3.43 113.55 114.35 1x9r h SER 15 Ca -0.49 -0.44 -0.63 0.00 -0.84 0.00 0.00 61.79 59.39 1x9r h SER 15 Cb 1.23 -0.14 -0.20 0.00 0.14 0.00 0.00 62.40 63.44 1x9r h SER 15 CO 0.62 1.33 -0.60 -0.62 -1.14 0.00 0.00 176.83 176.42 1x9r s ASP 16 N -7.13 5.31 0.64 3.07 -1.08 -1.26 -5.00 116.67 111.21 1x9r s ASP 16 Ca -0.04 -0.07 0.41 0.00 -0.52 0.00 0.00 52.55 52.33 1x9r s ASP 16 Cb 0.07 -1.92 2.15 0.00 -1.46 0.00 0.00 42.92 41.76 1x9r s ASP 16 CO 0.88 0.08 2.28 -0.65 0.52 0.00 0.00 175.17 178.28 1x9r h PRO 17 N 7.36 0.00 -0.33 4.34 0.11 -1.83 -2.60 132.00 139.05 1x9r h PRO 17 Ca -0.36 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.75 1x9r h PRO 17 Cb 1.18 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.29 1x9r h PRO 17 CO 0.63 0.01 0.00 0.36 -0.21 0.00 0.00 178.00 178.79 1x9r n LYS 18 N -3.15 2.44 -0.30 1.05 -0.00 -1.26 -4.55 118.16 112.40 1x9r n LYS 18 Ca -0.02 -2.17 -0.07 0.00 -0.00 0.00 0.00 58.31 56.05 1x9r n LYS 18 Cb 0.13 -1.50 -0.03 0.00 -0.00 0.00 0.00 35.03 33.63 1x9r n LYS 18 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 177.40 177.75 1x9r h PHE 19 N 4.38 -1.34 0.00 5.58 3.57 -1.79 -0.00 116.94 127.33 1x9r h PHE 19 Ca 0.00 0.10 -0.04 0.00 3.53 0.00 0.00 57.97 61.56 1x9r h PHE 19 Cb 0.96 0.70 -0.01 0.00 2.79 0.00 0.00 35.95 40.39 1x9r h PHE 19 CO 0.21 -0.41 -0.20 1.88 -2.23 0.00 0.00 178.31 177.56 1x9r h TYR 20 N -0.12 0.00 -0.31 0.41 0.05 -1.83 0.55 116.97 115.73 1x9r h TYR 20 Ca 0.23 0.00 -0.06 0.00 0.05 0.00 0.00 58.73 58.94 1x9r h TYR 20 Cb 0.54 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 38.27 1x9r h TYR 20 CO -0.82 0.20 -0.05 0.82 -1.05 0.00 0.00 178.16 177.25 1x9r h ILE 21 N 0.00 1.28 -0.44 -2.88 2.04 -1.36 -2.82 117.51 113.33 1x9r h ILE 21 Ca -0.00 -1.07 -0.01 0.00 1.00 0.00 0.00 64.86 64.77 1x9r h ILE 21 Cb 0.64 1.35 -0.02 0.00 -0.74 0.00 0.00 36.82 38.05 1x9r h ILE 21 CO 0.03 0.34 0.23 0.74 0.00 0.00 0.00 178.15 179.49 1x9r h THR 22 N 0.35 1.17 0.00 -0.27 2.02 -0.36 -2.65 112.91 113.18 1x9r h THR 22 Ca 0.08 -0.45 -0.00 0.00 0.77 0.00 0.00 66.41 66.81 1x9r h THR 22 Cb 0.53 0.66 -0.00 0.00 -1.74 0.00 0.00 68.15 67.60 1x9r h THR 22 CO 0.03 0.18 -0.02 -0.25 0.37 0.00 0.00 175.52 175.83 1x9r h TRP 23 N 0.57 0.00 0.09 3.16 7.01 -0.81 -3.24 115.95 122.72 1x9r h TRP 23 Ca 0.15 0.00 -0.35 0.00 2.11 0.00 0.00 58.89 60.80 1x9r h TRP 23 Cb 0.08 0.00 -0.03 0.00 -2.10 0.00 0.00 29.16 27.11 1x9r h TRP 23 CO -0.02 0.02 -1.96 0.00 -2.79 0.00 0.00 178.44 173.69 1x9r n ALA 24 N -2.13 1.05 -1.57 2.65 0.00 -1.01 -4.87 120.51 114.63 1x9r n ALA 24 Ca -0.02 -0.65 -0.58 0.00 0.00 0.00 0.00 53.44 52.19 1x9r n ALA 24 Cb 0.15 -0.69 -0.09 0.00 0.00 0.00 0.00 19.45 18.82 1x9r n ALA 24 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1x9r n THR 25 N -3.37 0.18 -0.03 0.00 -2.24 -1.17 -1.24 114.28 106.41 1x9r n THR 25 Ca -0.29 -0.08 0.00 0.00 -2.27 0.00 0.00 64.05 61.41 1x9r n THR 25 Cb 1.05 -1.08 0.00 0.00 -2.10 0.00 0.00 70.33 68.20 1x9r n THR 25 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1x9r n GLY 26 N 5.37 0.70 3.33 3.38 0.00 -1.26 -5.03 105.19 111.69 1x9r n GLY 26 Ca 0.36 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 46.06 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 -0.97 3.13 -0.45 1.61 1.02 -0.37 -5.08 119.74 118.63 1x9r s LYS 27 Ca 0.00 -0.76 -0.11 0.00 0.02 0.00 0.00 55.97 55.13 1x9r s LYS 27 Cb 0.00 -2.48 0.09 0.00 -0.52 0.00 0.00 37.83 34.92 1x9r s LYS 27 CO 0.00 0.26 0.32 0.99 -0.92 0.00 0.00 175.35 176.00 1x9r s THR 28 N 0.19 4.48 -0.12 2.17 2.01 -1.26 -5.01 115.64 118.10 1x9r s THR 28 Ca -0.10 -1.42 -0.25 0.00 0.31 0.00 0.00 61.69 60.23 1x9r s THR 28 Cb -0.16 -3.78 -0.02 0.00 0.01 0.00 0.00 72.50 68.55 1x9r s THR 28 CO 0.06 -0.60 0.81 -0.36 -0.69 0.00 0.00 174.62 173.83 1x9r s PHE 29 N 1.46 3.50 0.35 4.92 0.40 -1.26 -5.02 117.98 122.34 1x9r s PHE 29 Ca 0.04 1.30 0.09 0.00 -0.60 0.00 0.00 56.93 57.76 1x9r s PHE 29 Cb -0.24 -2.96 -0.06 0.00 0.51 0.00 0.00 43.02 40.27 1x9r s PHE 29 CO 0.02 -0.11 -0.00 1.03 0.70 0.00 0.00 175.22 176.86 1x9r s ARG 30 N 1.60 2.02 0.31 0.44 0.52 -1.26 -1.46 118.95 121.11 1x9r s ARG 30 Ca 0.39 -1.83 -0.29 0.00 -0.52 0.00 0.00 55.73 53.48 1x9r s ARG 30 Cb -0.17 -1.85 -0.11 0.00 0.52 0.00 0.00 34.95 33.33 1x9r s ARG 30 CO 0.16 0.10 1.50 0.08 0.02 0.00 0.00 175.30 177.16 1x9r s VAL 31 N -2.56 2.27 0.00 3.52 1.01 -0.68 -1.75 120.40 122.21 1x9r s VAL 31 Ca 0.35 0.24 0.00 0.00 0.00 0.00 0.00 61.98 62.57 1x9r s VAL 31 Cb 0.02 -3.16 0.00 0.00 0.00 0.00 0.00 36.38 33.24 1x9r s VAL 31 CO 0.19 0.05 0.00 0.61 0.00 0.00 0.00 175.10 175.94 1x9r n GLY 32 N 1.60 1.66 3.82 4.51 0.00 0.18 -4.47 105.19 112.49 1x9r n GLY 32 Ca 0.05 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.75 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 -1.57 5.77 -0.07 1.61 1.01 -0.72 -4.59 116.67 118.11 1x9r s ASP 33 Ca 0.00 1.66 0.03 0.00 0.71 0.00 0.00 52.55 54.95 1x9r s ASP 33 Cb 0.00 -2.51 0.01 0.00 1.01 0.00 0.00 42.92 41.43 1x9r s ASP 33 CO 0.00 -1.18 -0.15 -0.70 0.21 0.00 0.00 175.17 173.35 1x9r s GLU 34 N -4.60 1.93 -0.12 8.23 2.12 -0.28 -0.10 118.70 125.87 1x9r s GLU 34 Ca 0.60 -0.53 -0.10 0.00 0.36 0.00 0.00 54.97 55.30 1x9r s GLU 34 Cb -0.14 -1.58 -0.05 0.00 0.26 0.00 0.00 34.13 32.63 1x9r s GLU 34 CO 0.46 0.10 0.20 -0.51 -0.54 0.00 0.00 175.26 174.97 1x9r s LEU 35 N 0.46 4.35 -0.15 2.70 1.43 0.67 -0.72 118.68 127.42 1x9r s LEU 35 Ca -0.13 0.52 0.00 0.00 -1.03 0.00 0.00 54.13 53.49 1x9r s LEU 35 Cb -0.15 -2.20 0.02 0.00 0.03 0.00 0.00 46.19 43.89 1x9r s LEU 35 CO 0.04 0.31 -0.13 -0.70 0.23 0.00 0.00 176.35 176.10 1x9r s GLU 36 N -0.60 2.21 -0.26 1.70 2.12 0.32 -0.46 118.70 123.74 1x9r s GLU 36 Ca 0.15 -0.54 -0.10 0.00 0.36 0.00 0.00 54.97 54.85 1x9r s GLU 36 Cb -0.13 -2.07 -0.04 0.00 0.26 0.00 0.00 34.13 32.15 1x9r s GLU 36 CO 0.05 -0.25 0.14 -0.06 -0.54 0.00 0.00 175.26 174.60 1x9r s PHE 37 N 1.51 3.18 -0.10 5.30 0.40 0.26 -1.67 117.98 126.85 1x9r s PHE 37 Ca 0.05 -0.07 -0.02 0.00 -0.60 0.00 0.00 56.93 56.29 1x9r s PHE 37 Cb -0.13 -2.31 -0.03 0.00 0.51 0.00 0.00 43.02 41.06 1x9r s PHE 37 CO -0.10 -0.21 -0.02 -0.51 0.70 0.00 0.00 175.22 175.07 1x9r s ASP 38 N 1.62 4.98 0.04 1.36 1.01 -1.26 -1.09 116.67 123.33 1x9r s ASP 38 Ca 0.07 0.03 -0.28 0.00 0.71 0.00 0.00 52.55 53.07 1x9r s ASP 38 Cb -0.15 -1.49 0.09 0.00 1.01 0.00 0.00 42.92 42.38 1x9r s ASP 38 CO 0.08 0.31 1.08 0.72 0.21 0.00 0.00 175.17 177.58 1x9r s PHE 39 N -0.50 -0.13 0.18 4.23 -0.12 -1.26 -1.79 117.98 118.59 1x9r s PHE 39 Ca 0.08 -0.06 -0.20 0.00 -0.05 0.00 0.00 56.93 56.70 1x9r s PHE 39 Cb -0.12 0.58 -0.08 0.00 -0.63 0.00 0.00 43.02 42.78 1x9r s PHE 39 CO 0.02 -0.55 0.69 0.00 -0.05 0.00 0.00 175.22 175.33 1x9r s ALA 40 N -2.89 3.47 0.03 1.99 0.00 -1.26 -4.63 121.76 118.46 1x9r s ALA 40 Ca 0.12 0.14 -0.36 0.00 0.00 0.00 0.00 51.96 51.85 1x9r s ALA 40 Cb 0.01 -2.78 -0.15 0.00 0.00 0.00 0.00 23.12 20.20 1x9r s ALA 40 CO -0.02 0.35 1.52 0.00 0.00 0.00 0.00 175.76 177.61 1x9r n ALA 41 N 1.04 -0.10 0.00 0.00 0.00 -1.26 -1.51 120.51 118.67 1x9r n ALA 41 Ca -0.05 0.46 0.00 0.00 0.00 0.00 0.00 53.44 53.85 1x9r n ALA 41 Cb 0.51 -2.21 0.00 0.00 0.00 0.00 0.00 19.45 17.75 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 3.19 2.98 0.14 0.00 0.00 -1.26 -4.81 105.19 105.42 1x9r n GLY 42 Ca 0.20 0.00 0.04 0.00 0.00 0.00 0.00 46.02 46.26 1x9r n GLY 42 CO 0.00 0.00 0.00 -0.33 0.00 0.00 0.00 173.32 172.99 1x9r h MET 43 N 1.50 0.00 -3.53 1.61 2.86 -1.66 -3.48 114.93 112.22 1x9r h MET 43 Ca 0.00 0.00 -0.13 0.00 -2.06 0.00 0.00 59.70 57.51 1x9r h MET 43 Cb 0.00 0.00 -0.04 0.00 0.06 0.00 0.00 31.60 31.62 1x9r h MET 43 CO 0.00 0.36 0.04 -1.01 1.06 0.00 0.00 176.91 177.36 1x9r s HIS 44 N -3.01 0.53 0.28 -0.22 3.76 -1.24 -4.92 115.29 110.47 1x9r s HIS 44 Ca 0.03 -0.98 -0.19 0.00 -0.15 0.00 0.00 55.06 53.77 1x9r s HIS 44 Cb 0.08 0.39 0.07 0.00 1.11 0.00 0.00 32.58 34.22 1x9r s HIS 44 CO 0.75 -1.32 0.93 0.16 -0.85 0.00 0.00 174.74 174.41 1x9r s ASP 45 N -3.13 0.02 -0.05 1.40 -4.77 -1.26 -4.92 116.67 103.96 1x9r s ASP 45 Ca 0.22 -0.92 0.02 0.00 -3.30 0.00 0.00 52.55 48.58 1x9r s ASP 45 Cb -0.03 0.66 0.01 0.00 -1.09 0.00 0.00 42.92 42.48 1x9r s ASP 45 CO 0.15 -1.32 -0.09 -0.69 0.70 0.00 0.00 175.17 173.91 1x9r s VAL 46 N -2.13 0.86 -0.07 2.11 1.01 -0.13 -4.26 120.40 117.79 1x9r s VAL 46 Ca 0.20 -0.35 0.01 0.00 0.00 0.00 0.00 61.98 61.84 1x9r s VAL 46 Cb -0.04 -0.80 0.02 0.00 0.00 0.00 0.00 36.38 35.56 1x9r s VAL 46 CO 0.08 0.28 -0.09 0.00 0.00 0.00 0.00 175.10 175.38 1x9r s ALA 47 N 0.56 1.09 -0.25 5.51 0.00 -0.85 0.42 121.76 128.24 1x9r s ALA 47 Ca -0.10 -0.33 -0.18 0.00 0.00 0.00 0.00 51.96 51.35 1x9r s ALA 47 Cb -0.13 -0.60 -0.03 0.00 0.00 0.00 0.00 23.12 22.36 1x9r s ALA 47 CO 0.02 -0.05 0.52 0.08 0.00 0.00 0.00 175.76 176.32 1x9r s VAL 48 N 1.00 5.07 0.38 0.00 1.01 0.14 -2.13 120.40 125.88 1x9r s VAL 48 Ca -0.09 0.91 0.04 0.00 0.00 0.00 0.00 61.98 62.84 1x9r s VAL 48 Cb -0.15 -3.84 -0.04 0.00 0.00 0.00 0.00 36.38 32.35 1x9r s VAL 48 CO -0.00 0.11 0.08 0.68 0.00 0.00 0.00 175.10 175.96 1x9r s VAL 49 N 2.15 1.00 0.99 2.92 -7.23 -0.56 0.43 120.40 120.10 1x9r s VAL 49 Ca 0.22 -2.00 -0.16 0.00 -1.81 0.00 0.00 61.98 58.23 1x9r s VAL 49 Cb -0.16 -2.57 0.23 0.00 0.56 0.00 0.00 36.38 34.44 1x9r s VAL 49 CO 0.09 0.00 1.34 0.35 -0.31 0.00 0.00 175.10 176.57 1x9r n THR 50 N -0.84 0.00 -0.17 5.32 -2.24 -1.26 -4.14 114.28 110.94 1x9r n THR 50 Ca -0.05 -1.03 -0.07 0.00 -2.27 0.00 0.00 64.05 60.63 1x9r n THR 50 Cb 0.66 -1.47 0.08 0.00 -2.10 0.00 0.00 70.33 67.49 1x9r n THR 50 CO 0.00 0.00 0.00 0.50 -0.57 0.00 0.00 175.07 175.00 1x9r h LYS 51 N 0.00 0.97 -0.35 -0.78 3.64 -1.98 -0.36 116.57 117.71 1x9r h LYS 51 Ca -0.43 -0.30 -0.06 0.00 -1.27 0.00 0.00 60.65 58.59 1x9r h LYS 51 Cb 1.21 -0.09 -0.01 0.00 -0.41 0.00 0.00 32.23 32.92 1x9r h LYS 51 CO 0.31 0.96 -0.03 -0.44 -2.27 0.00 0.00 179.45 177.98 1x9r h ASP 52 N 0.89 0.63 0.06 4.20 3.32 -1.99 0.22 116.42 123.75 1x9r h ASP 52 Ca 0.16 -0.33 -0.05 0.00 0.02 0.00 0.00 57.03 56.83 1x9r h ASP 52 Cb 0.53 -0.17 -0.01 0.00 0.22 0.00 0.00 39.33 39.90 1x9r h ASP 52 CO 0.03 0.81 -0.14 0.00 -1.72 0.00 0.00 179.24 178.22 1x9r h ALA 53 N 0.84 1.53 0.35 3.45 0.00 -1.87 -0.86 119.26 122.70 1x9r h ALA 53 Ca 0.10 -0.20 -0.02 0.00 0.00 0.00 0.00 54.91 54.79 1x9r h ALA 53 Cb 0.51 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.22 1x9r h ALA 53 CO 0.02 0.34 -0.17 0.35 0.00 0.00 0.00 179.25 179.79 1x9r h PHE 54 N 0.19 -0.43 -0.99 0.00 3.57 -0.69 0.34 116.94 118.92 1x9r h PHE 54 Ca 0.04 -0.01 0.07 0.00 3.53 0.00 0.00 57.97 61.60 1x9r h PHE 54 Cb 0.37 0.14 -0.07 0.00 2.79 0.00 0.00 35.95 39.19 1x9r h PHE 54 CO 0.00 -0.11 0.64 -0.44 -2.23 0.00 0.00 178.31 176.17 1x9r h ASP 55 N -0.79 1.01 -0.53 0.41 3.32 -0.61 -2.64 116.42 116.58 1x9r h ASP 55 Ca -0.05 0.01 0.00 0.00 0.02 0.00 0.00 57.03 57.01 1x9r h ASP 55 Cb 0.52 -0.20 0.00 0.00 0.22 0.00 0.00 39.33 39.87 1x9r h ASP 55 CO 0.08 0.64 0.00 0.59 -1.72 0.00 0.00 179.24 178.82 1x9r n ASN 56 N -4.51 3.55 -3.65 6.45 3.02 -0.36 -4.98 115.26 114.79 1x9r n ASN 56 Ca 0.15 -1.98 -0.21 0.00 -0.03 0.00 0.00 54.58 52.52 1x9r n ASN 56 Cb 0.20 -0.35 0.05 0.00 -0.61 0.00 0.00 39.78 39.07 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 -5.90 4.27 -0.03 0.00 2.20 0.87 -4.89 119.74 116.27 1x9r s LYS 58 Ca 0.09 1.00 0.18 0.00 -0.36 0.00 0.00 55.97 56.88 1x9r s LYS 58 Cb -0.04 -3.59 -0.21 0.00 -1.51 0.00 0.00 37.83 32.48 1x9r s LYS 58 CO 0.79 -0.37 0.55 1.63 -0.36 0.00 0.00 175.35 177.59 1x9r n LYS 59 N 5.41 0.65 -2.34 4.03 5.02 -1.26 -4.80 118.16 124.86 1x9r n LYS 59 Ca 0.05 0.09 -0.34 0.00 -2.02 0.00 0.00 58.31 56.09 1x9r n LYS 59 Cb 0.48 -1.68 -0.01 0.00 -0.02 0.00 0.00 35.03 33.80 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 -2.90 3.58 -1.14 1.97 8.01 -1.26 -4.16 118.70 122.80 1x9r s GLU 60 Ca -0.06 1.34 -0.03 0.00 0.01 0.00 0.00 54.97 56.24 1x9r s GLU 60 Cb 0.09 -2.06 -0.03 0.00 -4.31 0.00 0.00 34.13 27.82 1x9r s GLU 60 CO 0.83 -0.61 0.96 -1.71 0.01 0.00 0.00 175.26 174.74 1x9r n ASN 61 N -1.36 -3.88 -4.70 -0.19 4.05 -1.26 -5.00 115.26 102.92 1x9r n ASN 61 Ca 0.09 -0.66 -0.33 0.00 0.45 0.00 0.00 54.58 54.14 1x9r n ASN 61 Cb 0.52 -5.13 0.13 0.00 1.23 0.00 0.00 39.78 36.53 1x9r n ASN 61 CO 0.00 0.00 0.00 -2.84 -3.05 0.00 0.00 177.26 171.37 1x9r s PRO 62 N -4.99 1.56 0.10 1.20 0.02 -1.26 -4.91 135.00 126.72 1x9r s PRO 62 Ca 0.19 1.65 -0.16 0.00 0.02 0.00 0.00 61.00 62.69 1x9r s PRO 62 Cb -0.02 -1.78 -0.07 0.00 0.02 0.00 0.00 34.50 32.64 1x9r s PRO 62 CO 0.74 -2.25 1.45 0.82 -0.33 0.00 0.00 177.00 177.44 1x9r h ILE 63 N -1.13 1.30 -3.41 2.83 2.04 -0.39 -3.46 117.51 115.28 1x9r h ILE 63 Ca -0.45 -1.29 -0.12 0.00 1.00 0.00 0.00 64.86 64.00 1x9r h ILE 63 Cb 1.28 1.49 -0.19 0.00 -0.74 0.00 0.00 36.82 38.66 1x9r h ILE 63 CO 0.46 0.41 -0.39 -0.44 0.00 0.00 0.00 178.15 178.19 1x9r s SER 64 N -6.37 -0.03 -0.06 1.72 0.01 -1.10 -4.96 113.70 102.92 1x9r s SER 64 Ca -0.13 -0.21 -0.03 0.00 1.31 0.00 0.00 55.95 56.89 1x9r s SER 64 Cb 0.08 0.27 0.03 0.00 0.21 0.00 0.00 66.02 66.62 1x9r s SER 64 CO 0.80 -0.48 0.15 -2.28 0.41 0.00 0.00 173.24 171.84 1x9r s HIS 65 N -1.94 -0.17 -0.02 2.43 2.46 -1.26 0.26 115.29 117.06 1x9r s HIS 65 Ca -0.10 0.47 0.02 0.00 0.47 0.00 0.00 55.06 55.92 1x9r s HIS 65 Cb -0.04 -0.06 0.01 0.00 -0.13 0.00 0.00 32.58 32.36 1x9r s HIS 65 CO -0.00 -0.15 -0.06 -1.64 -2.47 0.00 0.00 174.74 170.42 1x9r s MET 66 N 0.98 0.63 -0.00 2.88 -1.94 0.17 -4.99 119.30 117.03 1x9r s MET 66 Ca -0.07 -0.18 0.02 0.00 -1.71 0.00 0.00 55.69 53.74 1x9r s MET 66 Cb -0.10 -0.63 -0.03 0.00 2.01 0.00 0.00 34.83 36.09 1x9r s MET 66 CO -0.05 0.06 0.04 0.25 -0.01 0.00 0.00 175.02 175.31 1x9r n THR 67 N 3.34 0.00 -3.63 2.05 -2.24 -1.26 -0.96 114.28 111.58 1x9r n THR 67 Ca -0.18 -0.09 -0.36 0.00 -2.27 0.00 0.00 64.05 61.15 1x9r n THR 67 Cb 0.55 0.52 -0.07 0.00 -2.10 0.00 0.00 70.33 69.23 1x9r n THR 67 CO 0.00 0.00 0.00 -0.89 -0.57 0.00 0.00 175.07 173.61 1x9r s THR 68 N -2.01 5.34 0.09 4.28 2.01 -1.26 -4.47 115.64 119.62 1x9r s THR 68 Ca -0.00 0.42 -0.31 0.00 0.31 0.00 0.00 61.69 62.11 1x9r s THR 68 Cb 0.01 -3.56 -0.08 0.00 0.01 0.00 0.00 72.50 68.88 1x9r s THR 68 CO 0.07 0.44 1.48 -2.84 -0.69 0.00 0.00 174.62 173.08 1x9r s PRO 69 N 0.17 4.27 0.02 4.92 0.02 -1.26 -4.09 135.00 139.05 1x9r s PRO 69 Ca 0.14 2.15 -0.30 0.00 0.02 0.00 0.00 61.00 63.01 1x9r s PRO 69 Cb -0.12 -3.38 -0.05 0.00 0.02 0.00 0.00 34.50 30.97 1x9r s PRO 69 CO 0.03 -0.56 1.16 -1.25 -0.33 0.00 0.00 177.00 176.05 1x9r s PRO 70 N 1.74 4.43 -0.28 5.54 0.04 -1.26 -5.02 135.00 140.20 1x9r s PRO 70 Ca 0.67 1.68 -0.13 0.00 0.04 0.00 0.00 61.00 63.26 1x9r s PRO 70 Cb -0.37 -3.42 -0.04 0.00 0.04 0.00 0.00 34.50 30.70 1x9r s PRO 70 CO 0.30 -0.27 0.29 0.08 0.04 0.00 0.00 177.00 177.44 1x9r s VAL 71 N 1.35 5.23 -0.21 -0.36 1.01 -0.25 -4.92 120.40 122.25 1x9r s VAL 71 Ca 0.57 0.38 -0.04 0.00 0.00 0.00 0.00 61.98 62.89 1x9r s VAL 71 Cb -0.27 -3.63 -0.01 0.00 0.00 0.00 0.00 36.38 32.48 1x9r s VAL 71 CO 0.27 0.19 -0.05 -0.54 0.00 0.00 0.00 175.10 174.97 1x9r s LYS 72 N 1.93 3.39 -0.08 2.72 1.02 -1.26 -0.58 119.74 126.88 1x9r s LYS 72 Ca 0.11 -0.62 0.04 0.00 0.02 0.00 0.00 55.97 55.52 1x9r s LYS 72 Cb -0.16 -2.99 0.00 0.00 -0.52 0.00 0.00 37.83 34.16 1x9r s LYS 72 CO 0.10 -0.16 -0.21 0.42 -0.92 0.00 0.00 175.35 174.58 1x9r s ILE 73 N 1.39 1.81 0.12 2.17 1.01 0.40 -4.96 121.20 123.14 1x9r s ILE 73 Ca 0.05 -0.89 -0.13 0.00 0.00 0.00 0.00 60.65 59.68 1x9r s ILE 73 Cb -0.14 -1.57 -0.07 0.00 0.01 0.00 0.00 42.46 40.69 1x9r s ILE 73 CO -0.03 0.51 0.51 -0.32 0.00 0.00 0.00 174.94 175.60 1x9r s MET 74 N 0.33 3.93 -0.40 2.79 -2.45 -1.26 -0.24 119.30 121.99 1x9r s MET 74 Ca -0.15 0.42 -0.17 0.00 -1.25 0.00 0.00 55.69 54.54 1x9r s MET 74 Cb -0.17 -2.97 0.01 0.00 1.25 0.00 0.00 34.83 32.96 1x9r s MET 74 CO 0.07 0.51 0.41 -0.51 1.05 0.00 0.00 175.02 176.55 1x9r s LEU 75 N -1.87 4.79 0.00 4.11 1.43 0.85 -4.89 118.68 123.09 1x9r s LEU 75 Ca 0.36 -0.59 0.00 0.00 -1.03 0.00 0.00 54.13 52.87 1x9r s LEU 75 Cb -0.15 -2.36 0.00 0.00 0.03 0.00 0.00 46.19 43.71 1x9r s LEU 75 CO 0.19 -0.52 0.90 -0.46 0.23 0.00 0.00 176.35 176.69 1x9r n ASN 76 N 5.52 1.62 -3.97 2.29 0.23 -1.26 0.50 115.26 120.20 1x9r n ASN 76 Ca -0.08 -1.81 -0.14 0.00 -0.53 0.00 0.00 54.58 52.02 1x9r n ASN 76 Cb 0.48 0.00 -0.13 0.00 -2.08 0.00 0.00 39.78 38.04 1x9r n ASN 76 CO 0.00 0.00 0.00 0.42 -0.93 0.00 0.00 177.26 176.75 1x9r s THR 77 N -0.81 0.35 0.65 5.53 -4.23 -1.26 -4.90 115.64 110.97 1x9r s THR 77 Ca 0.00 -0.44 -0.14 0.00 -1.18 0.00 0.00 61.69 59.93 1x9r s THR 77 Cb 0.00 -0.35 -0.01 0.00 1.34 0.00 0.00 72.50 73.48 1x9r s THR 77 CO 0.00 -0.07 1.07 0.42 -0.54 0.00 0.00 174.62 175.50 1x9r s THR 78 N -0.50 3.69 0.00 3.99 -4.23 -1.26 -4.77 115.64 112.56 1x9r s THR 78 Ca -0.03 0.71 0.00 0.00 -1.18 0.00 0.00 61.69 61.19 1x9r s THR 78 Cb -0.04 -3.28 0.00 0.00 1.34 0.00 0.00 72.50 70.52 1x9r s THR 78 CO -0.00 -0.57 0.00 0.61 -0.54 0.00 0.00 174.62 174.12 1x9r n GLY 79 N -1.15 1.22 3.76 3.99 0.00 0.21 -4.88 105.19 108.33 1x9r n GLY 79 Ca 0.09 -2.22 -0.41 0.00 0.00 0.00 0.00 46.02 43.48 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 -1.32 4.44 -0.02 1.61 0.04 -1.26 -1.03 135.00 137.47 1x9r s PRO 80 Ca 0.00 2.05 0.03 0.00 0.04 0.00 0.00 61.00 63.12 1x9r s PRO 80 Cb 0.00 -3.14 -0.00 0.00 0.04 0.00 0.00 34.50 31.40 1x9r s PRO 80 CO 0.00 -0.10 -0.10 -0.65 0.04 0.00 0.00 177.00 176.19 1x9r s GLN 81 N -1.18 0.96 -0.05 4.56 -1.52 -0.58 -4.95 119.66 116.89 1x9r s GLN 81 Ca 0.50 -0.36 0.04 0.00 -1.95 0.00 0.00 55.36 53.59 1x9r s GLN 81 Cb -0.37 -0.91 0.00 0.00 -0.22 0.00 0.00 33.01 31.52 1x9r s GLN 81 CO 0.45 0.17 -0.16 0.71 -0.25 0.00 0.00 175.29 176.21 1x9r s TYR 82 N -0.02 1.69 0.02 0.91 1.51 -1.26 -1.82 117.35 118.38 1x9r s TYR 82 Ca 0.00 -0.53 0.04 0.00 -1.01 0.00 0.00 57.07 55.57 1x9r s TYR 82 Cb -0.07 -1.16 -0.02 0.00 -0.11 0.00 0.00 41.96 40.61 1x9r s TYR 82 CO 0.00 -0.20 -0.12 0.71 -1.11 0.00 0.00 175.55 174.83 1x9r s TYR 83 N 0.19 1.02 0.11 2.71 1.51 0.42 -1.49 117.35 121.83 1x9r s TYR 83 Ca -0.07 -0.30 -0.02 0.00 -1.01 0.00 0.00 57.07 55.67 1x9r s TYR 83 Cb -0.13 -0.62 -0.04 0.00 -0.11 0.00 0.00 41.96 41.06 1x9r s TYR 83 CO 0.03 0.00 0.06 0.96 -1.11 0.00 0.00 175.55 175.49 1x9r s ILE 84 N -0.68 0.13 -0.17 2.71 -4.36 -0.90 0.64 121.20 118.56 1x9r s ILE 84 Ca 0.01 -1.80 -0.07 0.00 -0.26 0.00 0.00 60.65 58.53 1x9r s ILE 84 Cb -0.07 -1.85 -0.04 0.00 1.25 0.00 0.00 42.46 41.75 1x9r s ILE 84 CO 0.01 -0.60 0.06 0.00 0.24 0.00 0.00 174.94 174.65 1x9r n THR 86 N 3.37 0.00 -2.24 0.00 -2.24 -1.26 -3.56 114.28 108.35 1x9r n THR 86 Ca -0.17 -0.22 -0.42 0.00 -2.27 0.00 0.00 64.05 60.97 1x9r n THR 86 Cb 0.52 0.80 -0.03 0.00 -2.10 0.00 0.00 70.33 69.53 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 -2.40 3.62 0.00 2.28 1.01 -1.26 -4.86 120.40 118.79 1x9r s VAL 87 Ca 0.24 1.10 0.00 0.00 0.00 0.00 0.00 61.98 63.32 1x9r s VAL 87 Cb 0.19 -3.71 0.00 0.00 0.00 0.00 0.00 36.38 32.86 1x9r s VAL 87 CO 0.50 0.04 0.00 0.61 0.00 0.00 0.00 175.10 176.26 1x9r n GLY 88 N 3.52 2.79 1.21 4.51 0.00 -1.26 -2.25 105.19 113.72 1x9r n GLY 88 Ca 0.12 -0.12 0.12 0.00 0.00 0.00 0.00 46.02 46.14 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 1.95 3.57 -0.27 1.61 5.75 -1.26 -4.66 116.55 123.24 1x9r n ASP 89 Ca 0.00 -1.99 0.08 0.00 -0.01 0.00 0.00 54.79 52.87 1x9r n ASP 89 Cb 0.00 -0.36 0.22 0.00 -1.03 0.00 0.00 41.12 39.95 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 4.24 0.47 -0.29 2.11 3.86 -1.74 -1.38 115.15 122.42 1x9r h HIS 90 Ca 0.00 0.04 -0.03 0.00 -1.16 0.00 0.00 60.37 59.22 1x9r h HIS 90 Cb 0.95 -0.08 -0.01 0.00 1.06 0.00 0.00 27.41 29.33 1x9r h HIS 90 CO 0.36 -0.02 0.05 0.00 0.86 0.00 0.00 177.93 179.17 1x9r h ARG 92 N 0.30 0.10 -0.67 0.00 -0.00 -1.61 -0.39 114.38 112.11 1x9r h ARG 92 Ca 0.09 -0.01 0.00 0.00 -0.50 0.00 0.00 59.98 59.56 1x9r h ARG 92 Cb 0.34 -0.02 0.00 0.00 0.00 0.00 0.00 29.97 30.28 1x9r h ARG 92 CO 0.01 0.07 0.00 1.33 0.00 0.00 0.00 179.97 181.37 1x9r n VAL 93 N -4.45 1.57 0.00 2.04 0.24 -0.82 -4.95 118.33 111.96 1x9r n VAL 93 Ca 0.06 -1.09 0.00 0.00 -2.04 0.00 0.00 64.34 61.27 1x9r n VAL 93 Cb 0.39 0.20 0.00 0.00 -1.47 0.00 0.00 33.84 32.96 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 1.26 0.89 3.55 7.63 0.00 -0.15 -4.14 105.19 114.23 1x9r n GLY 94 Ca 0.25 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.85 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 -0.35 3.63 -0.07 1.61 0.74 0.26 -4.62 119.66 120.86 1x9r s GLN 95 Ca 0.00 -1.28 -0.30 0.00 0.05 0.00 0.00 55.36 53.83 1x9r s GLN 95 Cb 0.00 -5.33 0.09 0.00 1.10 0.00 0.00 33.01 28.87 1x9r s GLN 95 CO 0.00 -2.17 0.79 -1.59 -0.55 0.00 0.00 175.29 171.78 1x9r s LYS 96 N 4.66 0.91 -0.02 1.67 -2.85 -1.26 -2.47 119.74 120.37 1x9r s LYS 96 Ca 0.45 0.13 0.01 0.00 -1.00 0.00 0.00 55.97 55.56 1x9r s LYS 96 Cb -0.00 0.43 0.01 0.00 -2.06 0.00 0.00 37.83 36.20 1x9r s LYS 96 CO -0.08 -0.30 -0.05 -1.17 0.10 0.00 0.00 175.35 173.85 1x9r s LEU 97 N -1.37 1.66 -0.14 2.77 2.96 0.21 -4.71 118.68 120.05 1x9r s LEU 97 Ca -0.06 -0.10 0.00 0.00 -0.22 0.00 0.00 54.13 53.75 1x9r s LEU 97 Cb -0.00 -0.34 0.02 0.00 0.50 0.00 0.00 46.19 46.37 1x9r s LEU 97 CO 0.04 0.01 -0.13 -0.55 -1.32 0.00 0.00 176.35 174.39 1x9r s SER 98 N 0.38 2.58 0.19 3.68 0.15 -1.26 -0.44 113.70 118.98 1x9r s SER 98 Ca -0.04 -0.45 0.02 0.00 0.70 0.00 0.00 55.95 56.17 1x9r s SER 98 Cb -0.08 -1.11 -0.05 0.00 -1.71 0.00 0.00 66.02 63.07 1x9r s SER 98 CO -0.00 -0.06 0.02 0.27 1.20 0.00 0.00 173.24 174.67 1x9r s ILE 99 N 1.48 0.68 -0.17 6.45 -4.36 -0.76 -5.01 121.20 119.52 1x9r s ILE 99 Ca 0.04 -1.99 0.00 0.00 -0.26 0.00 0.00 60.65 58.44 1x9r s ILE 99 Cb -0.13 -2.24 0.03 0.00 1.25 0.00 0.00 42.46 41.37 1x9r s ILE 99 CO -0.09 -0.37 -0.11 0.21 0.24 0.00 0.00 174.94 174.82 1x9r s ASN 100 N -3.21 2.93 -0.11 4.36 2.47 -1.26 -1.53 114.94 118.58 1x9r s ASN 100 Ca 0.27 -0.64 -0.18 0.00 0.42 0.00 0.00 52.86 52.73 1x9r s ASN 100 Cb 0.06 -1.14 -0.04 0.00 -1.45 0.00 0.00 41.25 38.68 1x9r s ASN 100 CO 0.06 -0.11 0.46 -0.69 -3.72 0.00 0.00 177.10 173.10 1x9r s VAL 101 N 1.49 5.17 0.44 -5.21 1.01 -0.19 -4.37 120.40 118.74 1x9r s VAL 101 Ca 0.02 0.92 0.02 0.00 0.00 0.00 0.00 61.98 62.94 1x9r s VAL 101 Cb -0.14 -3.80 0.02 0.00 0.00 0.00 0.00 36.38 32.46 1x9r s VAL 101 CO -0.09 0.36 0.13 1.33 0.00 0.00 0.00 175.10 176.82 1x9r n VAL 102 N 3.48 0.00 -0.82 2.92 0.24 -0.54 0.64 118.33 124.25 1x9r n VAL 102 Ca -0.08 -1.97 -0.32 0.00 -2.04 0.00 0.00 64.34 59.93 1x9r n VAL 102 Cb 0.52 0.22 0.15 0.00 -1.47 0.00 0.00 33.84 33.25 1x9r n VAL 102 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1x9r n GLY 103 N -0.33 -0.57 0.00 7.63 0.00 -1.26 -1.68 105.19 108.98 1x9r n GLY 103 Ca -0.12 -0.66 0.12 0.00 0.00 0.00 0.00 46.02 45.36 1x9r n GLY 103 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32