#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3k9r s ASP 21 N 0.00 6.83 0.60 4.04 1.01 -1.26 -4.91 116.67 122.98 3k9r s ASP 21 Ca 0.00 2.01 0.29 0.00 0.71 0.00 0.00 52.55 55.57 3k9r s ASP 21 Cb 0.00 -2.54 1.64 0.00 1.01 0.00 0.00 42.92 43.03 3k9r s ASP 21 CO 0.00 -0.80 2.05 0.00 0.21 0.00 0.00 175.17 176.63 3k9r h ALA 22 N 8.49 1.82 -0.81 5.23 0.00 -2.05 -2.17 119.26 129.77 3k9r h ALA 22 Ca -0.35 -0.01 0.14 0.00 0.00 0.00 0.00 54.91 54.69 3k9r h ALA 22 Cb 1.15 0.02 -0.09 0.00 0.00 0.00 0.00 17.79 18.87 3k9r h ALA 22 CO 0.94 -0.39 0.40 0.45 0.00 0.00 0.00 179.25 180.65 3k9r h HIS 23 N 0.00 0.69 0.17 0.00 3.86 -1.99 0.32 115.15 118.21 3k9r h HIS 23 Ca 0.11 0.03 0.01 0.00 -1.16 0.00 0.00 60.37 59.36 3k9r h HIS 23 Cb 0.65 -0.19 -0.03 0.00 1.06 0.00 0.00 27.41 28.90 3k9r h HIS 23 CO 0.00 0.16 -0.28 0.28 0.86 0.00 0.00 177.93 178.96 3k9r h VAL 24 N 0.58 0.40 -0.66 2.45 2.07 -1.79 0.17 116.25 119.47 3k9r h VAL 24 Ca 0.44 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.95 3k9r h VAL 24 Cb 0.61 0.40 -0.03 0.00 -1.52 0.00 0.00 31.29 30.75 3k9r h VAL 24 CO -0.36 0.00 0.40 0.25 0.02 0.00 0.00 177.57 177.88 3k9r h LEU 25 N -0.52 0.80 -0.92 2.57 5.85 -1.36 0.73 115.31 122.47 3k9r h LEU 25 Ca 0.02 -0.07 -0.01 0.00 0.84 0.00 0.00 57.88 58.66 3k9r h LEU 25 Cb 0.52 -0.20 -0.04 0.00 0.37 0.00 0.00 40.66 41.31 3k9r h LEU 25 CO -0.13 0.63 0.53 0.50 -0.34 0.00 0.00 178.44 179.63 3k9r h LYS 26 N 0.90 1.26 -0.75 1.25 3.64 -0.15 0.66 116.57 123.37 3k9r h LYS 26 Ca 0.24 -0.13 -0.03 0.00 -1.27 0.00 0.00 60.65 59.46 3k9r h LYS 26 Cb -0.02 -0.26 -0.03 0.00 -0.41 0.00 0.00 32.23 31.51 3k9r h LYS 26 CO -0.04 0.90 0.34 0.77 -2.27 0.00 0.00 179.45 179.15 3k9r h SER 27 N 1.27 0.99 -0.28 4.20 0.02 0.26 -2.58 113.55 117.43 3k9r h SER 27 Ca 0.33 -0.12 -0.04 0.00 -0.84 0.00 0.00 61.79 61.11 3k9r h SER 27 Cb -0.02 -0.25 -0.01 0.00 0.14 0.00 0.00 62.40 62.26 3k9r h SER 27 CO -0.06 0.85 0.00 0.03 -1.14 0.00 0.00 176.83 176.52 3k9r h ARG 28 N 1.08 0.49 -6.97 3.45 2.47 0.12 -3.51 114.38 111.51 3k9r h ARG 28 Ca 0.26 -0.16 -0.52 0.00 -1.26 0.00 0.00 59.98 58.30 3k9r h ARG 28 Cb 0.14 -0.05 0.08 0.00 -1.65 0.00 0.00 29.97 28.49 3k9r h ARG 28 CO -0.03 0.64 0.57 -0.51 0.56 0.00 0.00 179.97 181.20 3k9r s LEU 29 N -9.48 4.13 0.00 3.04 1.43 0.13 -5.10 118.68 112.83 3k9r s LEU 29 Ca -0.13 2.55 0.00 0.00 -1.03 0.00 0.00 54.13 55.51 3k9r s LEU 29 Cb 0.08 -4.04 0.00 0.00 0.03 0.00 0.00 46.19 42.26 3k9r s LEU 29 CO 0.76 -0.92 0.00 -0.62 0.23 0.00 0.00 176.35 175.79 3k9r n GLU 33 N -0.15 0.00 -1.05 1.70 -0.58 -1.26 -5.09 120.64 114.22 3k9r n GLU 33 Ca 0.05 0.00 -0.30 0.00 -0.42 0.00 0.00 57.16 56.49 3k9r n GLU 33 Cb 0.45 0.00 0.24 0.00 -0.57 0.00 0.00 31.44 31.57 3k9r n GLU 33 CO 0.00 0.00 0.00 -1.25 -0.48 0.00 0.00 177.13 175.40 3k9r s PRO 34 N -0.33 -1.38 0.73 3.49 0.04 -1.26 -5.11 135.00 131.19 3k9r s PRO 34 Ca 0.00 -0.09 -0.15 0.00 0.04 0.00 0.00 61.00 60.79 3k9r s PRO 34 Cb 0.00 -1.58 0.04 0.00 0.04 0.00 0.00 34.50 33.00 3k9r s PRO 34 CO 0.00 -3.81 1.25 0.00 0.04 0.00 0.00 177.00 174.48 3k9r s ALA 35 N -2.98 2.08 0.06 8.56 0.00 -1.26 -5.02 121.76 123.21 3k9r s ALA 35 Ca 0.71 1.03 -0.18 0.00 0.00 0.00 0.00 51.96 53.52 3k9r s ALA 35 Cb -0.09 -3.53 0.04 0.00 0.00 0.00 0.00 23.12 19.54 3k9r s ALA 35 CO 0.56 -1.98 0.41 -0.59 0.00 0.00 0.00 175.76 174.16 3k9r s PHE 36 N -1.78 -0.25 -0.01 0.00 -0.12 -1.26 -3.71 117.98 110.85 3k9r s PHE 36 Ca 0.78 0.16 0.02 0.00 -0.05 0.00 0.00 56.93 57.84 3k9r s PHE 36 Cb -0.33 0.23 -0.01 0.00 -0.63 0.00 0.00 43.02 42.28 3k9r s PHE 36 CO 0.46 -0.60 -0.08 0.99 -0.05 0.00 0.00 175.22 175.94 3k9r s THR 37 N -2.73 0.62 -0.21 -4.49 2.01 -0.04 -4.98 115.64 105.82 3k9r s THR 37 Ca -0.04 -0.33 -0.08 0.00 0.31 0.00 0.00 61.69 61.55 3k9r s THR 37 Cb -0.00 -0.53 -0.04 0.00 0.01 0.00 0.00 72.50 71.94 3k9r s THR 37 CO -0.04 0.18 0.08 -0.63 -0.69 0.00 0.00 174.62 173.51 3k9r s ILE 38 N -0.15 4.72 -0.15 1.82 1.01 -1.26 -0.95 121.20 126.23 3k9r s ILE 38 Ca 0.03 -0.05 -0.01 0.00 0.00 0.00 0.00 60.65 60.62 3k9r s ILE 38 Cb -0.03 -3.16 -0.01 0.00 0.01 0.00 0.00 42.46 39.27 3k9r s ILE 38 CO -0.00 0.41 -0.12 -0.76 0.00 0.00 0.00 174.94 174.47 3k9r s LEU 39 N 0.79 2.69 -0.38 2.97 1.43 0.96 -4.38 118.68 122.75 3k9r s LEU 39 Ca 0.04 -0.38 -0.12 0.00 -1.03 0.00 0.00 54.13 52.65 3k9r s LEU 39 Cb -0.13 -1.62 0.03 0.00 0.03 0.00 0.00 46.19 44.49 3k9r s LEU 39 CO 0.02 0.11 0.22 -0.62 0.23 0.00 0.00 176.35 176.31 3k9r s ASP 40 N 0.69 5.80 0.00 2.29 -1.08 -1.26 -2.24 116.67 120.87 3k9r s ASP 40 Ca -0.06 -0.99 0.23 0.00 -0.52 0.00 0.00 52.55 51.21 3k9r s ASP 40 Cb -0.15 -2.05 0.68 0.00 -1.46 0.00 0.00 42.92 39.94 3k9r s ASP 40 CO 0.02 -0.40 1.52 1.33 0.52 0.00 0.00 175.17 178.16 3k9r n VAL 41 N 5.03 0.20 -1.23 1.11 0.24 -0.94 -3.94 118.33 118.79 3k9r n VAL 41 Ca -0.12 -0.43 -0.29 0.00 -2.04 0.00 0.00 64.34 61.46 3k9r n VAL 41 Cb 0.46 0.65 0.20 0.00 -1.47 0.00 0.00 33.84 33.68 3k9r n VAL 41 CO 0.00 0.00 0.00 -0.13 -2.14 0.00 0.00 176.83 174.56 3k9r s ARG 42 N -1.80 -0.23 0.63 7.34 0.52 -1.26 -0.87 118.95 123.27 3k9r s ARG 42 Ca 0.34 0.15 -0.18 0.00 -0.52 0.00 0.00 55.73 55.52 3k9r s ARG 42 Cb 0.19 -1.69 -0.02 0.00 0.52 0.00 0.00 34.95 33.95 3k9r s ARG 42 CO 0.29 -3.10 1.23 -0.25 0.02 0.00 0.00 175.30 173.49 3k9r n ASP 43 N -4.37 1.85 -0.28 0.23 9.92 -1.26 -3.91 116.55 118.72 3k9r n ASP 43 Ca 0.10 0.84 0.02 0.00 -0.53 0.00 0.00 54.79 55.22 3k9r n ASP 43 Cb 0.59 -1.52 0.23 0.00 -0.64 0.00 0.00 41.12 39.77 3k9r n ASP 43 CO 0.00 0.00 0.00 -0.09 0.13 0.00 0.00 177.20 177.24 3k9r h ARG 44 N 0.60 1.03 -0.32 -1.24 9.65 -1.95 -0.58 114.38 121.57 3k9r h ARG 44 Ca -0.50 -0.06 -0.07 0.00 -1.10 0.00 0.00 59.98 58.25 3k9r h ARG 44 Cb 1.34 -0.23 -0.02 0.00 -1.39 0.00 0.00 29.97 29.67 3k9r h ARG 44 CO 0.53 0.68 -0.09 0.66 2.80 0.00 0.00 179.97 184.55 3k9r h SER 45 N 1.06 0.51 -0.28 -3.80 4.64 -1.99 0.14 113.55 113.83 3k9r h SER 45 Ca 0.35 -0.12 -0.05 0.00 -0.47 0.00 0.00 61.79 61.50 3k9r h SER 45 Cb 0.06 -0.13 -0.01 0.00 -0.31 0.00 0.00 62.40 62.00 3k9r h SER 45 CO -0.11 0.64 -0.02 0.74 -0.87 0.00 0.00 176.83 177.21 3k9r h THR 46 N 0.49 1.26 -0.89 2.95 2.02 -1.61 -2.68 112.91 114.45 3k9r h THR 46 Ca 0.10 -0.98 0.08 0.00 0.77 0.00 0.00 66.41 66.38 3k9r h THR 46 Cb 0.46 1.34 -0.07 0.00 -1.74 0.00 0.00 68.15 68.14 3k9r h THR 46 CO 0.02 0.31 0.55 0.22 0.37 0.00 0.00 175.52 176.99 3k9r h TYR 47 N 0.29 1.01 0.00 3.16 3.20 -0.57 -1.54 116.97 122.51 3k9r h TYR 47 Ca 0.08 0.03 -0.03 0.00 3.14 0.00 0.00 58.73 61.94 3k9r h TYR 47 Cb 0.46 -0.32 -0.00 0.00 1.54 0.00 0.00 36.73 38.41 3k9r h TYR 47 CO 0.04 0.46 -0.16 -0.91 -1.64 0.00 0.00 178.16 175.95 3k9r h ASN 48 N 0.95 0.00 1.37 -2.11 2.35 -0.67 -1.88 115.58 115.60 3k9r h ASN 48 Ca 0.41 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 56.16 3k9r h ASN 48 Cb 0.28 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.65 3k9r h ASN 48 CO -0.21 0.16 0.00 0.44 -1.65 0.00 0.00 177.43 176.17 3k9r h ASP 49 N 0.00 0.00 0.00 5.81 3.32 -0.99 -3.43 116.42 121.13 3k9r h ASP 49 Ca -0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 3k9r h ASP 49 Cb 0.35 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.90 3k9r h ASP 49 CO 0.02 0.00 0.00 0.61 -1.72 0.00 0.00 179.24 178.15 3k9r n GLY 50 N 1.02 3.69 3.35 2.75 0.00 -0.70 -4.87 105.19 110.42 3k9r n GLY 50 Ca 0.05 -0.22 -0.09 0.00 0.00 0.00 0.00 46.02 45.75 3k9r n GLY 50 CO 0.00 0.00 0.00 -2.38 0.00 0.00 0.00 173.32 170.94 3k9r s HIS 51 N -0.25 0.18 0.00 1.61 -3.43 -0.05 -4.51 115.29 108.84 3k9r s HIS 51 Ca 0.00 -0.54 0.00 0.00 -0.80 0.00 0.00 55.06 53.72 3k9r s HIS 51 Cb 0.00 0.07 0.00 0.00 -1.43 0.00 0.00 32.58 31.22 3k9r s HIS 51 CO 0.00 -0.73 0.00 -0.89 -2.00 0.00 0.00 174.74 171.12 3k9r n ILE 52 N -0.21 0.00 0.00 -5.38 5.41 -1.26 -0.90 119.36 117.01 3k9r n ILE 52 Ca -0.10 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.65 3k9r n ILE 52 Cb 0.63 -0.22 0.00 0.00 -0.71 0.00 0.00 39.64 39.34 3k9r n ILE 52 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 3k9r n GLY 54 N 0.15 0.00 0.00 7.39 0.00 -1.26 -4.67 105.19 106.81 3k9r n GLY 54 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 3k9r n GLY 54 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3k9r n ALA 55 N 0.00 0.00 -2.41 4.61 0.00 -1.26 -4.64 120.51 116.81 3k9r n ALA 55 Ca 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 53.44 53.28 3k9r n ALA 55 Cb 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 19.45 19.34 3k9r n ALA 55 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3k9r s ALA 57 N -2.41 1.47 -0.18 0.00 0.00 -1.26 -4.92 121.76 114.46 3k9r s ALA 57 Ca 0.00 -1.37 -0.15 0.00 0.00 0.00 0.00 51.96 50.44 3k9r s ALA 57 Cb 0.00 -0.03 0.05 0.00 0.00 0.00 0.00 23.12 23.14 3k9r s ALA 57 CO 0.00 0.02 0.47 -2.14 0.00 0.00 0.00 175.76 174.11 3k9r s PRO 59 N -3.07 0.53 0.55 0.00 0.02 -1.25 -4.96 135.00 126.81 3k9r s PRO 59 Ca 0.12 0.70 0.31 0.00 0.02 0.00 0.00 61.00 62.15 3k9r s PRO 59 Cb -0.02 0.21 1.47 0.00 0.02 0.00 0.00 34.50 36.19 3k9r s PRO 59 CO 0.02 -0.09 1.87 0.97 -0.33 0.00 0.00 177.00 179.45 3k9r h ILE 60 N 4.62 0.49 -0.04 2.83 2.10 -1.25 -1.41 117.51 124.85 3k9r h ILE 60 Ca -0.29 0.00 -0.01 0.00 1.08 0.00 0.00 64.86 65.64 3k9r h ILE 60 Cb 1.18 0.55 -0.00 0.00 -1.09 0.00 0.00 36.82 37.45 3k9r h ILE 60 CO 0.22 0.00 -0.03 1.05 -1.08 0.00 0.00 178.15 178.31 3k9r h GLU 61 N 0.00 0.06 0.00 2.19 4.11 -1.97 -3.02 114.58 115.95 3k9r h GLU 61 Ca 0.39 -0.01 0.00 0.00 0.07 0.00 0.00 59.36 59.82 3k9r h GLU 61 Cb 1.66 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 30.90 3k9r h GLU 61 CO -0.00 0.09 -0.06 -0.25 0.07 0.00 0.00 179.01 178.86 3k9r n ASP 62 N -4.47 1.46 -0.04 3.06 8.00 -0.63 -4.88 116.55 119.06 3k9r n ASP 62 Ca -0.02 -2.08 -0.11 0.00 0.71 0.00 0.00 54.79 53.28 3k9r n ASP 62 Cb 0.13 -0.13 -0.05 0.00 -0.02 0.00 0.00 41.12 41.05 3k9r n ASP 62 CO 0.00 0.00 0.00 0.25 -0.39 0.00 0.00 177.20 177.06 3k9r h LEU 63 N 0.00 -1.28 -0.28 0.64 5.85 -1.17 -1.13 115.31 117.94 3k9r h LEU 63 Ca 0.00 0.18 0.05 0.00 0.84 0.00 0.00 57.88 58.95 3k9r h LEU 63 Cb 0.83 0.54 -0.04 0.00 0.37 0.00 0.00 40.66 42.36 3k9r h LEU 63 CO 0.00 -0.39 0.01 0.58 -0.34 0.00 0.00 178.44 178.29 3k9r h VAL 64 N -0.42 0.81 -0.73 1.05 2.07 -1.89 0.12 116.25 117.25 3k9r h VAL 64 Ca 0.10 -0.03 -0.05 0.00 0.82 0.00 0.00 66.70 67.53 3k9r h VAL 64 Cb 0.60 0.71 -0.03 0.00 -1.52 0.00 0.00 31.29 31.04 3k9r h VAL 64 CO -0.44 0.02 0.24 0.44 0.02 0.00 0.00 177.57 177.85 3k9r h ASP 65 N 0.10 1.05 -0.09 0.57 3.32 -1.88 -0.75 116.42 118.73 3k9r h ASP 65 Ca 0.13 -0.19 -0.09 0.00 0.02 0.00 0.00 57.03 56.90 3k9r h ASP 65 Cb 0.17 -0.27 0.00 0.00 0.22 0.00 0.00 39.33 39.45 3k9r h ASP 65 CO -0.21 0.96 -0.31 0.03 -1.72 0.00 0.00 179.24 177.99 3k9r h ARG 66 N 1.08 0.37 -0.41 3.56 3.08 -0.84 -2.44 114.38 118.79 3k9r h ARG 66 Ca 0.24 -0.28 -0.02 0.00 0.07 0.00 0.00 59.98 59.99 3k9r h ARG 66 Cb 0.28 0.05 -0.02 0.00 0.08 0.00 0.00 29.97 30.36 3k9r h ARG 66 CO -0.01 0.90 0.16 0.00 -1.07 0.00 0.00 179.97 179.95 3k9r h ALA 67 N 0.47 0.53 -0.64 0.04 0.00 -0.77 -1.81 119.26 117.08 3k9r h ALA 67 Ca -0.01 -0.14 -0.04 0.00 0.00 0.00 0.00 54.91 54.72 3k9r h ALA 67 Cb 0.93 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 18.54 3k9r h ALA 67 CO 0.07 0.13 0.25 0.77 0.00 0.00 0.00 179.25 180.47 3k9r h SER 68 N 0.51 0.86 1.37 0.00 0.02 -1.18 0.72 113.55 115.85 3k9r h SER 68 Ca 0.14 -0.12 -0.13 0.00 -0.84 0.00 0.00 61.79 60.84 3k9r h SER 68 Cb 0.19 -0.22 -0.02 0.00 0.14 0.00 0.00 62.40 62.49 3k9r h SER 68 CO -0.01 0.78 -0.64 0.77 -1.14 0.00 0.00 176.83 176.58 3k9r h SER 69 N 0.93 0.00 0.00 3.07 4.64 -1.29 -3.37 113.55 117.53 3k9r h SER 69 Ca 0.22 0.00 -0.02 0.00 -0.47 0.00 0.00 61.79 61.52 3k9r h SER 69 Cb 0.19 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.27 3k9r h SER 69 CO -0.02 0.58 -1.87 -1.54 -0.87 0.00 0.00 176.83 173.12 3k9r n SER 70 N -3.22 0.75 -4.46 4.97 3.41 -0.69 -5.02 113.62 109.35 3k9r n SER 70 Ca 0.01 0.00 -0.24 0.00 -0.26 0.00 0.00 58.87 58.38 3k9r n SER 70 Cb 0.77 1.80 -0.10 0.00 -0.26 0.00 0.00 64.21 66.43 3k9r n SER 70 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 3k9r s LEU 71 N -4.34 2.59 0.16 1.04 1.02 0.23 -5.08 118.68 114.31 3k9r s LEU 71 Ca -0.07 -1.04 -0.06 0.00 0.02 0.00 0.00 54.13 52.98 3k9r s LEU 71 Cb 0.12 -1.04 -0.06 0.00 0.02 0.00 0.00 46.19 45.22 3k9r s LEU 71 CO 0.77 -0.00 0.41 -1.83 0.02 0.00 0.00 176.35 175.72 3k9r s GLU 72 N -3.53 3.66 0.30 1.70 1.03 -1.26 -4.64 118.70 115.95 3k9r s GLU 72 Ca 0.29 -0.01 0.22 0.00 0.03 0.00 0.00 54.97 55.50 3k9r s GLU 72 Cb -0.04 -2.80 1.09 0.00 -0.80 0.00 0.00 34.13 31.58 3k9r s GLU 72 CO 0.14 0.43 1.67 1.63 -1.33 0.00 0.00 175.26 177.80 3k9r n LYS 73 N 0.04 0.15 0.06 -4.83 4.76 -1.26 -2.24 118.16 114.84 3k9r n LYS 73 Ca -0.02 0.57 0.12 0.00 -2.87 0.00 0.00 58.31 56.11 3k9r n LYS 73 Cb 0.52 -1.92 0.11 0.00 -1.84 0.00 0.00 35.03 31.90 3k9r n LYS 73 CO 0.00 0.00 0.00 -1.13 -1.37 0.00 0.00 177.40 174.90 3k9r n SER 74 N -2.24 0.70 -4.68 4.39 3.41 -1.26 -0.81 113.62 113.13 3k9r n SER 74 Ca -0.00 0.07 -0.45 0.00 -0.26 0.00 0.00 58.87 58.23 3k9r n SER 74 Cb 0.10 0.36 -0.04 0.00 -0.26 0.00 0.00 64.21 64.36 3k9r n SER 74 CO 0.00 0.00 0.00 -1.14 -0.16 0.00 0.00 175.04 173.74 3k9r n ARG 75 N -2.15 2.34 -1.92 4.33 3.00 -0.95 -4.60 116.66 116.70 3k9r n ARG 75 Ca 0.02 0.84 -0.42 0.00 -0.00 0.00 0.00 57.85 58.30 3k9r n ARG 75 Cb 0.45 -2.64 -0.03 0.00 0.00 0.00 0.00 32.46 30.24 3k9r n ARG 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.63 177.12 3k9r s ASP 76 N 1.26 6.60 -0.07 6.15 1.01 -1.24 -4.41 116.67 125.97 3k9r s ASP 76 Ca 0.79 2.46 0.04 0.00 0.71 0.00 0.00 52.55 56.55 3k9r s ASP 76 Cb -0.63 -2.56 0.00 0.00 1.01 0.00 0.00 42.92 40.75 3k9r s ASP 76 CO 0.37 -0.91 -0.18 -0.63 0.21 0.00 0.00 175.17 174.03 3k9r s ILE 77 N 2.99 1.58 -0.22 0.77 1.01 0.45 -0.86 121.20 126.92 3k9r s ILE 77 Ca 0.75 -0.76 -0.05 0.00 0.00 0.00 0.00 60.65 60.60 3k9r s ILE 77 Cb -0.39 -1.38 -0.02 0.00 0.01 0.00 0.00 42.46 40.69 3k9r s ILE 77 CO 0.33 0.45 -0.01 -0.31 0.00 0.00 0.00 174.94 175.39 3k9r s TYR 78 N 0.35 2.99 0.05 3.97 2.02 -0.13 -0.18 117.35 126.42 3k9r s TYR 78 Ca -0.13 -0.75 0.09 0.00 -0.37 0.00 0.00 57.07 55.91 3k9r s TYR 78 Cb -0.15 -2.12 -0.03 0.00 -0.40 0.00 0.00 41.96 39.25 3k9r s TYR 78 CO 0.05 -0.45 -0.24 0.08 -1.57 0.00 0.00 175.55 173.42 3k9r s VAL 79 N 1.40 2.37 -0.11 0.71 1.01 -0.38 -0.03 120.40 125.37 3k9r s VAL 79 Ca 0.05 -1.34 -0.10 0.00 0.00 0.00 0.00 61.98 60.59 3k9r s VAL 79 Cb -0.14 -1.96 0.03 0.00 0.00 0.00 0.00 36.38 34.31 3k9r s VAL 79 CO -0.01 0.34 0.29 -0.72 0.00 0.00 0.00 175.10 175.00 3k9r s TYR 80 N -0.86 -0.32 0.00 5.22 -0.85 -0.95 -0.39 117.35 119.19 3k9r s TYR 80 Ca 0.13 0.79 0.00 0.00 -0.52 0.00 0.00 57.07 57.46 3k9r s TYR 80 Cb -0.10 0.11 0.00 0.00 0.38 0.00 0.00 41.96 42.35 3k9r s TYR 80 CO 0.03 -0.16 0.00 0.41 -1.52 0.00 0.00 175.55 174.31 3k9r n GLY 81 N 3.01 4.90 0.16 5.49 0.00 -1.26 -2.21 105.19 115.27 3k9r n GLY 81 Ca -0.14 -2.06 -0.08 0.00 0.00 0.00 0.00 46.02 43.75 3k9r n GLY 81 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3k9r h ALA 82 N 1.00 0.67 -3.79 4.61 0.00 -1.92 -3.44 119.26 116.39 3k9r h ALA 82 Ca 0.00 -0.62 -0.23 0.00 0.00 0.00 0.00 54.91 54.07 3k9r h ALA 82 Cb 0.00 -0.07 -0.06 0.00 0.00 0.00 0.00 17.79 17.66 3k9r h ALA 82 CO 0.00 0.80 -0.18 0.41 0.00 0.00 0.00 179.25 180.27 3k9r n GLY 83 N 0.54 2.92 0.06 0.00 0.00 -1.26 -5.04 105.19 102.41 3k9r n GLY 83 Ca -0.03 -1.66 -0.11 0.00 0.00 0.00 0.00 46.02 44.22 3k9r n GLY 83 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 3k9r h ASP 84 N 1.22 -0.00 -0.06 1.61 5.19 -1.99 -1.81 116.42 120.57 3k9r h ASP 84 Ca -0.15 0.01 0.01 0.00 -0.62 0.00 0.00 57.03 56.28 3k9r h ASP 84 Cb 0.72 0.02 -0.01 0.00 0.18 0.00 0.00 39.33 40.24 3k9r h ASP 84 CO 0.22 0.01 0.00 -0.08 -3.12 0.00 0.00 179.24 176.27 3k9r h GLU 85 N 0.04 0.03 -0.48 3.56 4.81 -1.99 -0.33 114.58 120.22 3k9r h GLU 85 Ca 0.03 -0.00 -0.07 0.00 -0.13 0.00 0.00 59.36 59.19 3k9r h GLU 85 Cb 0.03 -0.01 -0.02 0.00 0.63 0.00 0.00 28.75 29.38 3k9r h GLU 85 CO -0.04 0.02 0.01 0.37 -0.73 0.00 0.00 179.01 178.63 3k9r h GLN 86 N 0.03 0.80 -0.00 1.92 4.15 -1.96 -0.19 115.11 119.85 3k9r h GLN 86 Ca 0.03 -0.21 -0.00 0.00 0.77 0.00 0.00 58.65 59.24 3k9r h GLN 86 Cb 0.03 -0.09 -0.00 0.00 0.21 0.00 0.00 27.48 27.63 3k9r h GLN 86 CO -0.05 0.80 -0.00 1.15 -1.93 0.00 0.00 178.83 178.80 3k9r h THR 87 N 0.75 1.26 -0.44 2.39 2.02 -1.10 -1.41 112.91 116.38 3k9r h THR 87 Ca 0.15 -0.78 -0.06 0.00 0.77 0.00 0.00 66.41 66.49 3k9r h THR 87 Cb 0.44 1.79 -0.02 0.00 -1.74 0.00 0.00 68.15 68.62 3k9r h THR 87 CO 0.02 0.20 0.02 0.77 0.37 0.00 0.00 175.52 176.90 3k9r h SER 88 N -0.33 0.67 -0.37 4.18 4.64 -0.97 -1.72 113.55 119.64 3k9r h SER 88 Ca 0.00 -0.14 -0.01 0.00 -0.47 0.00 0.00 61.79 61.17 3k9r h SER 88 Cb 0.33 -0.18 -0.02 0.00 -0.31 0.00 0.00 62.40 62.23 3k9r h SER 88 CO 0.00 0.72 0.19 -0.61 -0.87 0.00 0.00 176.83 176.26 3k9r h GLN 89 N 0.67 0.52 -0.19 4.77 4.15 -0.96 -0.71 115.11 123.37 3k9r h GLN 89 Ca 0.14 -0.07 0.00 0.00 0.77 0.00 0.00 58.65 59.49 3k9r h GLN 89 Cb 0.38 -0.10 -0.01 0.00 0.21 0.00 0.00 27.48 27.96 3k9r h GLN 89 CO 0.01 0.44 0.12 0.00 -1.93 0.00 0.00 178.83 177.48 3k9r h ALA 90 N 1.05 0.24 -0.69 3.38 0.00 -0.81 -0.27 119.26 122.15 3k9r h ALA 90 Ca 0.13 -0.01 0.04 0.00 0.00 0.00 0.00 54.91 55.06 3k9r h ALA 90 Cb 0.08 -0.07 -0.05 0.00 0.00 0.00 0.00 17.79 17.76 3k9r h ALA 90 CO -0.02 -0.29 0.42 0.28 0.00 0.00 0.00 179.25 179.65 3k9r h VAL 91 N 0.25 1.07 -0.72 0.00 2.07 -1.15 -1.92 116.25 115.85 3k9r h VAL 91 Ca 0.07 -0.28 -0.05 0.00 0.82 0.00 0.00 66.70 67.26 3k9r h VAL 91 Cb -0.02 0.18 -0.03 0.00 -1.52 0.00 0.00 31.29 29.89 3k9r h VAL 91 CO -0.02 0.15 0.25 0.78 0.02 0.00 0.00 177.57 178.75 3k9r h ASN 92 N 0.82 1.02 -0.45 0.57 2.35 -0.69 -1.32 115.58 117.88 3k9r h ASN 92 Ca 0.28 -0.18 -0.02 0.00 -0.55 0.00 0.00 56.30 55.84 3k9r h ASN 92 Cb 0.05 -0.27 -0.02 0.00 0.05 0.00 0.00 38.32 38.14 3k9r h ASN 92 CO -0.12 0.94 0.21 -0.07 -1.65 0.00 0.00 177.43 176.73 3k9r h LEU 93 N 1.06 0.60 0.05 1.61 3.38 -0.39 -1.01 115.31 120.61 3k9r h LEU 93 Ca 0.24 -0.14 -0.00 0.00 0.09 0.00 0.00 57.88 58.07 3k9r h LEU 93 Cb 0.27 -0.15 0.00 0.00 0.09 0.00 0.00 40.66 40.86 3k9r h LEU 93 CO -0.01 0.57 -0.02 -0.07 0.09 0.00 0.00 178.44 178.99 3k9r h LEU 94 N 0.58 -0.06 -0.81 1.67 3.38 -1.20 -1.88 115.31 117.00 3k9r h LEU 94 Ca 0.15 -0.28 0.04 0.00 0.09 0.00 0.00 57.88 57.88 3k9r h LEU 94 Cb 0.14 0.02 -0.05 0.00 0.09 0.00 0.00 40.66 40.85 3k9r h LEU 94 CO -0.02 0.25 0.51 0.03 0.09 0.00 0.00 178.44 179.31 3k9r h ARG 95 N -0.38 0.96 0.00 1.13 3.08 -1.20 -0.50 114.38 117.47 3k9r h ARG 95 Ca -0.01 -0.06 0.00 0.00 0.07 0.00 0.00 59.98 59.99 3k9r h ARG 95 Cb 0.34 -0.22 0.00 0.00 0.08 0.00 0.00 29.97 30.17 3k9r h ARG 95 CO 0.01 0.64 0.00 -1.13 -1.07 0.00 0.00 179.97 178.42 3k9r n SER 96 N -4.60 0.00 -0.25 7.04 3.41 -0.39 -2.05 113.62 116.79 3k9r n SER 96 Ca 0.10 0.13 0.12 0.00 -0.26 0.00 0.00 58.87 58.97 3k9r n SER 96 Cb 0.10 -0.37 0.26 0.00 -0.26 0.00 0.00 64.21 63.94 3k9r n SER 96 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3k9r n ALA 97 N -1.37 3.34 0.00 7.33 0.00 -0.31 -4.94 120.51 124.56 3k9r n ALA 97 Ca 0.10 -0.46 0.00 0.00 0.00 0.00 0.00 53.44 53.09 3k9r n ALA 97 Cb 0.26 -1.04 0.00 0.00 0.00 0.00 0.00 19.45 18.66 3k9r n ALA 97 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3k9r n GLY 98 N 1.39 0.91 3.70 0.00 0.00 -0.87 -5.06 105.19 105.25 3k9r n GLY 98 Ca 0.10 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.70 3k9r n GLY 98 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3k9r s PHE 99 N -2.00 2.72 0.04 1.61 0.08 -0.55 -4.88 117.98 115.00 3k9r s PHE 99 Ca 0.00 0.53 -0.01 0.00 0.12 0.00 0.00 56.93 57.57 3k9r s PHE 99 Cb 0.00 -3.88 -0.27 0.00 -0.57 0.00 0.00 43.02 38.30 3k9r s PHE 99 CO 0.00 -3.41 1.01 0.93 -0.10 0.00 0.00 175.22 173.66 3k9r h GLU 100 N 7.73 0.21 -2.49 0.44 5.08 -1.30 -3.38 114.58 120.87 3k9r h GLU 100 Ca -0.42 -0.36 -0.60 0.00 -1.00 0.00 0.00 59.36 56.98 3k9r h GLU 100 Cb 1.20 0.14 -0.41 0.00 0.50 0.00 0.00 28.75 30.18 3k9r h GLU 100 CO 0.92 1.11 -0.74 0.72 -1.00 0.00 0.00 179.01 180.01 3k9r n HIS 101 N -3.45 2.04 -4.10 4.33 8.25 -1.26 -5.06 115.22 115.97 3k9r n HIS 101 Ca -0.11 -3.96 -0.34 0.00 -0.26 0.00 0.00 57.72 53.04 3k9r n HIS 101 Cb 1.02 -0.40 -0.11 0.00 1.12 0.00 0.00 29.99 31.63 3k9r n HIS 101 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 3k9r s VAL 102 N -1.48 4.47 -0.05 1.59 1.01 -1.26 -0.41 120.40 124.27 3k9r s VAL 102 Ca 0.33 -0.15 0.05 0.00 0.00 0.00 0.00 61.98 62.22 3k9r s VAL 102 Cb 0.07 -3.01 -0.01 0.00 0.00 0.00 0.00 36.38 33.43 3k9r s VAL 102 CO -0.11 0.46 -0.21 -0.55 0.00 0.00 0.00 175.10 174.69 3k9r s SER 103 N 0.50 2.53 -0.20 3.32 0.15 0.74 -4.98 113.70 115.77 3k9r s SER 103 Ca 0.01 -0.42 -0.29 0.00 0.70 0.00 0.00 55.95 55.96 3k9r s SER 103 Cb -0.13 -0.65 0.00 0.00 -1.71 0.00 0.00 66.02 63.53 3k9r s SER 103 CO 0.01 0.20 1.06 -1.61 1.20 0.00 0.00 173.24 174.10 3k9r s GLU 104 N -0.10 4.29 -0.77 5.44 2.02 -1.26 -1.25 118.70 127.06 3k9r s GLU 104 Ca -0.02 1.40 -0.26 0.00 0.02 0.00 0.00 54.97 56.10 3k9r s GLU 104 Cb -0.12 -3.63 0.03 0.00 0.10 0.00 0.00 34.13 30.51 3k9r s GLU 104 CO 0.02 -0.58 1.29 -1.17 0.02 0.00 0.00 175.26 174.84 3k9r s LEU 105 N 3.02 3.24 -0.05 1.80 2.96 0.48 -4.90 118.68 125.23 3k9r s LEU 105 Ca 0.46 -0.59 -0.37 0.00 -0.22 0.00 0.00 54.13 53.42 3k9r s LEU 105 Cb -0.16 -2.56 -0.15 0.00 0.50 0.00 0.00 46.19 43.82 3k9r s LEU 105 CO 0.09 -1.79 1.63 0.29 -1.32 0.00 0.00 176.35 175.25 3k9r n LYS 106 N 9.26 1.58 0.00 1.98 5.02 -1.26 -1.31 118.16 133.43 3k9r n LYS 106 Ca 0.06 0.57 0.00 0.00 -2.02 0.00 0.00 58.31 56.93 3k9r n LYS 106 Cb 0.49 -2.30 0.00 0.00 -0.02 0.00 0.00 35.03 33.20 3k9r n LYS 106 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3k9r n GLY 107 N 3.62 2.62 7.00 0.72 0.00 -1.26 -4.77 105.19 113.12 3k9r n GLY 107 Ca 0.21 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.23 3k9r n GLY 107 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3k9r n GLY 108 N -2.00 1.96 0.17 -0.02 0.00 -0.43 -2.27 105.19 102.60 3k9r n GLY 108 Ca 0.00 -0.42 -0.06 0.00 0.00 0.00 0.00 46.02 45.53 3k9r n GLY 108 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 3k9r h LEU 109 N 0.00 0.28 -0.16 0.99 6.46 -1.90 -1.81 115.31 119.17 3k9r h LEU 109 Ca 0.00 0.02 0.03 0.00 -0.12 0.00 0.00 57.88 57.81 3k9r h LEU 109 Cb 0.00 -0.03 -0.02 0.00 -0.73 0.00 0.00 40.66 39.88 3k9r h LEU 109 CO 0.00 0.20 -0.00 0.00 -0.62 0.00 0.00 178.44 178.02 3k9r h ALA 110 N 1.21 0.13 -0.80 1.25 0.00 -1.96 0.13 119.26 119.23 3k9r h ALA 110 Ca 0.17 0.04 -0.03 0.00 0.00 0.00 0.00 54.91 55.09 3k9r h ALA 110 Cb 0.09 0.08 -0.04 0.00 0.00 0.00 0.00 17.79 17.92 3k9r h ALA 110 CO -0.12 -0.45 0.38 0.00 0.00 0.00 0.00 179.25 179.05 3k9r h ALA 111 N 1.14 1.16 0.16 0.00 0.00 -1.34 -1.45 119.26 118.92 3k9r h ALA 111 Ca 0.07 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 54.82 3k9r h ALA 111 Cb 0.09 -0.32 0.00 0.00 0.00 0.00 0.00 17.79 17.56 3k9r h ALA 111 CO -0.13 0.64 -0.08 2.35 0.00 0.00 0.00 179.25 182.03 3k9r h TRP 112 N 1.14 -0.20 -0.93 0.00 2.91 -0.78 -2.66 115.95 115.42 3k9r h TRP 112 Ca 0.27 -0.00 0.05 0.00 1.13 0.00 0.00 58.89 60.34 3k9r h TRP 112 Cb 0.12 0.07 -0.06 0.00 -0.51 0.00 0.00 29.16 28.79 3k9r h TRP 112 CO 0.01 -0.10 0.61 0.87 -1.03 0.00 0.00 178.44 178.81 3k9r h LYS 113 N -0.26 1.10 -0.04 2.65 1.57 -0.51 -1.11 116.57 119.98 3k9r h LYS 113 Ca -0.02 -0.07 0.01 0.00 -1.87 0.00 0.00 60.65 58.70 3k9r h LYS 113 Cb 0.20 -0.25 -0.00 0.00 0.08 0.00 0.00 32.23 32.26 3k9r h LYS 113 CO 0.04 0.73 0.07 0.00 -0.57 0.00 0.00 179.45 179.72 3k9r h ALA 114 N 1.47 1.42 -0.36 3.86 0.00 -0.92 -1.19 119.26 123.53 3k9r h ALA 114 Ca 0.38 -0.00 -0.11 0.00 0.00 0.00 0.00 54.91 55.18 3k9r h ALA 114 Cb 0.07 0.00 -0.06 0.00 0.00 0.00 0.00 17.79 17.80 3k9r h ALA 114 CO -0.13 -0.09 0.02 0.44 0.00 0.00 0.00 179.25 179.50 3k9r n ILE 115 N -3.54 2.48 -2.23 0.00 -5.35 -0.76 -4.94 119.36 105.01 3k9r n ILE 115 Ca -0.02 -2.19 -0.15 0.00 -0.27 0.00 0.00 62.75 60.13 3k9r n ILE 115 Cb 0.15 -0.30 -0.01 0.00 -1.74 0.00 0.00 39.64 37.74 3k9r n ILE 115 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3k9r n GLY 116 N -0.75 -0.14 3.76 3.28 0.00 -0.45 -4.98 105.19 105.91 3k9r n GLY 116 Ca 0.29 -0.26 -0.40 0.00 0.00 0.00 0.00 46.02 45.65 3k9r n GLY 116 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3k9r s GLY 117 N -2.35 3.06 0.37 -0.02 0.00 -0.49 -4.98 107.32 102.89 3k9r s GLY 117 Ca 0.00 0.95 -0.28 0.00 0.00 0.00 0.00 44.72 45.39 3k9r s GLY 117 CO 0.00 1.56 1.47 -1.05 0.00 0.00 0.00 173.10 175.07 3k9r n PRO 118 N 1.12 2.61 -4.33 2.90 -0.02 -1.26 -4.60 135.00 131.41 3k9r n PRO 118 Ca -0.01 0.92 -0.17 0.00 -2.02 0.00 0.00 63.50 62.21 3k9r n PRO 118 Cb 0.44 -2.63 -0.10 0.00 -0.02 0.00 0.00 33.50 31.19 3k9r n PRO 118 CO 0.00 0.00 0.00 0.95 1.98 0.00 0.00 175.50 178.43 3k9r s THR 119 N -1.09 0.86 0.08 3.45 -4.23 -1.26 -4.61 115.64 108.83 3k9r s THR 119 Ca 0.54 -2.01 -0.07 0.00 -1.18 0.00 0.00 61.69 58.96 3k9r s THR 119 Cb -0.49 -2.49 -0.01 0.00 1.34 0.00 0.00 72.50 70.86 3k9r s THR 119 CO 0.63 -0.18 0.15 -0.70 -0.54 0.00 0.00 174.62 173.98 3k9r s GLU 120 N -3.93 0.79 0.00 3.99 2.56 -0.08 -4.97 118.70 117.06 3k9r s GLU 120 Ca 0.32 -0.98 0.00 0.00 0.00 0.00 0.00 54.97 54.31 3k9r s GLU 120 Cb 0.07 0.31 0.00 0.00 2.00 0.00 0.00 34.13 36.51 3k9r s GLU 120 CO 0.11 -0.23 0.00 1.47 -0.56 0.00 0.00 175.26 176.05