#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3k9r h ALA 22 N 0.00 0.61 -1.00 -1.67 0.00 -2.05 -2.30 119.26 112.85 3k9r h ALA 22 Ca 0.00 -0.21 0.02 0.00 0.00 0.00 0.00 54.91 54.72 3k9r h ALA 22 Cb 0.00 -0.18 -0.05 0.00 0.00 0.00 0.00 17.79 17.56 3k9r h ALA 22 CO 0.00 0.31 0.66 0.45 0.00 0.00 0.00 179.25 180.67 3k9r h HIS 23 N 0.63 1.25 -0.32 0.00 3.86 -2.05 0.34 115.15 118.87 3k9r h HIS 23 Ca 0.14 0.03 0.06 0.00 -1.16 0.00 0.00 60.37 59.44 3k9r h HIS 23 Cb 0.34 -0.42 -0.05 0.00 1.06 0.00 0.00 27.41 28.33 3k9r h HIS 23 CO 0.02 0.77 -0.02 0.28 0.86 0.00 0.00 177.93 179.84 3k9r h VAL 24 N 1.33 0.74 -0.07 2.45 2.07 -1.94 -1.93 116.25 118.91 3k9r h VAL 24 Ca 0.38 -0.02 -0.01 0.00 0.82 0.00 0.00 66.70 67.87 3k9r h VAL 24 Cb -0.10 0.67 -0.00 0.00 -1.52 0.00 0.00 31.29 30.34 3k9r h VAL 24 CO -0.10 0.01 -0.01 0.25 0.02 0.00 0.00 177.57 177.75 3k9r h LEU 25 N 0.06 0.12 -1.35 2.57 5.85 -0.70 -3.02 115.31 118.85 3k9r h LEU 25 Ca 0.15 -0.33 0.21 0.00 0.84 0.00 0.00 57.88 58.76 3k9r h LEU 25 Cb 0.21 -0.03 -0.08 0.00 0.37 0.00 0.00 40.66 41.13 3k9r h LEU 25 CO -0.28 0.42 0.62 0.50 -0.34 0.00 0.00 178.44 179.37 3k9r h LYS 26 N -0.18 0.49 0.25 1.25 3.64 -0.12 -1.45 116.57 120.44 3k9r h LYS 26 Ca 0.02 -0.03 -0.01 0.00 -1.27 0.00 0.00 60.65 59.36 3k9r h LYS 26 Cb 0.36 -0.11 0.00 0.00 -0.41 0.00 0.00 32.23 32.08 3k9r h LYS 26 CO 0.00 0.32 -0.12 0.77 -2.27 0.00 0.00 179.45 178.16 3k9r h SER 27 N 0.50 -0.29 -0.73 4.20 0.02 -1.22 -3.18 113.55 112.84 3k9r h SER 27 Ca 0.53 -0.01 0.02 0.00 -0.84 0.00 0.00 61.79 61.48 3k9r h SER 27 Cb 1.17 0.07 -0.04 0.00 0.14 0.00 0.00 62.40 63.74 3k9r h SER 27 CO -0.25 -0.18 0.47 0.03 -1.14 0.00 0.00 176.83 175.76 3k9r h ARG 28 N -0.37 0.91 -6.84 3.45 2.47 -1.25 -3.52 114.38 109.23 3k9r h ARG 28 Ca -0.03 -0.05 -0.53 0.00 -1.26 0.00 0.00 59.98 58.10 3k9r h ARG 28 Cb 0.28 -0.21 0.07 0.00 -1.65 0.00 0.00 29.97 28.47 3k9r h ARG 28 CO 0.06 0.60 0.75 -0.51 0.56 0.00 0.00 179.97 181.43 3k9r s LEU 29 N -10.16 4.38 0.00 3.04 1.43 -0.97 -5.15 118.68 111.24 3k9r s LEU 29 Ca -0.13 2.80 0.00 0.00 -1.03 0.00 0.00 54.13 55.77 3k9r s LEU 29 Cb 0.15 -3.64 0.00 0.00 0.03 0.00 0.00 46.19 42.73 3k9r s LEU 29 CO 0.77 -0.72 0.51 1.21 0.23 0.00 0.00 176.35 178.35 3k9r n GLU 33 N 1.44 0.00 -2.98 1.70 2.13 -1.26 -4.98 120.64 116.69 3k9r n GLU 33 Ca 0.04 0.03 -0.20 0.00 0.66 0.00 0.00 57.16 57.69 3k9r n GLU 33 Cb 0.40 -1.01 0.02 0.00 0.27 0.00 0.00 31.44 31.12 3k9r n GLU 33 CO 0.00 0.00 0.00 -1.25 -0.41 0.00 0.00 177.13 175.47 3k9r s PRO 34 N -1.04 2.85 0.57 5.31 0.04 -1.26 -5.03 135.00 136.43 3k9r s PRO 34 Ca 0.00 -0.87 -0.19 0.00 0.04 0.00 0.00 61.00 59.99 3k9r s PRO 34 Cb 0.00 -2.64 -0.08 0.00 0.04 0.00 0.00 34.50 31.83 3k9r s PRO 34 CO 0.00 -0.34 0.70 0.00 0.04 0.00 0.00 177.00 177.40 3k9r n ALA 35 N -2.02 -0.63 -2.54 8.56 0.00 -1.26 -4.91 120.51 117.71 3k9r n ALA 35 Ca 0.05 0.01 -0.09 0.00 0.00 0.00 0.00 53.44 53.41 3k9r n ALA 35 Cb 0.59 -1.94 -0.08 0.00 0.00 0.00 0.00 19.45 18.02 3k9r n ALA 35 CO 0.00 0.00 0.00 -0.59 0.00 0.00 0.00 177.50 176.91 3k9r s PHE 36 N -1.61 0.19 -0.00 0.00 -0.12 -1.26 -3.15 117.98 112.02 3k9r s PHE 36 Ca 0.71 -0.60 0.00 0.00 -0.05 0.00 0.00 56.93 56.98 3k9r s PHE 36 Cb -0.45 -0.10 0.00 0.00 -0.63 0.00 0.00 43.02 41.84 3k9r s PHE 36 CO 0.52 -0.50 0.00 0.99 -0.05 0.00 0.00 175.22 176.18 3k9r s THR 37 N -3.67 0.00 -0.22 -4.49 2.01 0.75 -4.94 115.64 105.07 3k9r s THR 37 Ca 0.04 0.02 -0.08 0.00 0.31 0.00 0.00 61.69 61.97 3k9r s THR 37 Cb 0.04 -0.02 -0.04 0.00 0.01 0.00 0.00 72.50 72.49 3k9r s THR 37 CO -0.10 0.01 0.10 -0.63 -0.69 0.00 0.00 174.62 173.31 3k9r s ILE 38 N 0.10 4.78 -0.17 1.82 1.01 -1.26 -0.74 121.20 126.75 3k9r s ILE 38 Ca -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 60.65 60.60 3k9r s ILE 38 Cb -0.01 -3.21 -0.01 0.00 0.01 0.00 0.00 42.46 39.24 3k9r s ILE 38 CO -0.00 0.38 -0.10 -0.76 0.00 0.00 0.00 174.94 174.45 3k9r s LEU 39 N 1.05 2.74 -0.41 2.97 1.02 0.75 -4.43 118.68 122.37 3k9r s LEU 39 Ca 0.05 -0.38 -0.15 0.00 0.02 0.00 0.00 54.13 53.67 3k9r s LEU 39 Cb -0.14 -1.65 0.02 0.00 0.02 0.00 0.00 46.19 44.44 3k9r s LEU 39 CO 0.04 0.08 0.30 -0.62 0.02 0.00 0.00 176.35 176.17 3k9r s ASP 40 N 0.88 6.10 -0.08 2.29 -1.08 -1.26 -2.32 116.67 121.20 3k9r s ASP 40 Ca -0.03 -0.93 0.12 0.00 -0.52 0.00 0.00 52.55 51.20 3k9r s ASP 40 Cb -0.15 -2.16 0.49 0.00 -1.46 0.00 0.00 42.92 39.64 3k9r s ASP 40 CO 0.00 -0.46 1.35 1.33 0.52 0.00 0.00 175.17 177.91 3k9r n VAL 41 N 5.16 1.22 -2.12 1.11 0.24 -0.67 -4.06 118.33 119.21 3k9r n VAL 41 Ca -0.11 -0.79 -0.28 0.00 -2.04 0.00 0.00 64.34 61.13 3k9r n VAL 41 Cb 0.47 0.00 0.13 0.00 -1.47 0.00 0.00 33.84 32.97 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 -1.74 1.37 0.56 7.34 0.52 -1.26 -1.67 118.95 124.06 3k9r s ARG 42 Ca 0.35 -0.45 -0.20 0.00 -0.52 0.00 0.00 55.73 54.90 3k9r s ARG 42 Cb 0.22 -2.03 -0.05 0.00 0.52 0.00 0.00 34.95 33.62 3k9r s ARG 42 CO 0.17 -1.85 1.24 -0.51 0.02 0.00 0.00 175.30 174.36 3k9r s ASP 43 N -4.74 5.39 0.28 0.23 1.01 -1.26 -3.96 116.67 113.63 3k9r s ASP 43 Ca 0.68 2.47 0.03 0.00 0.71 0.00 0.00 52.55 56.43 3k9r s ASP 43 Cb -0.07 -2.61 0.64 0.00 1.01 0.00 0.00 42.92 41.89 3k9r s ASP 43 CO 0.49 -1.46 1.77 -0.09 0.21 0.00 0.00 175.17 176.09 3k9r h ARG 44 N 1.24 0.70 -1.00 8.23 9.65 -1.95 -1.61 114.38 129.65 3k9r h ARG 44 Ca -0.50 -0.04 0.01 0.00 -1.10 0.00 0.00 59.98 58.34 3k9r h ARG 44 Cb 1.29 -0.16 -0.05 0.00 -1.39 0.00 0.00 29.97 29.66 3k9r h ARG 44 CO 0.57 0.46 0.66 0.66 2.80 0.00 0.00 179.97 185.12 3k9r h SER 45 N 0.72 1.15 -0.36 -3.80 4.64 -1.99 0.53 113.55 114.44 3k9r h SER 45 Ca 0.52 -0.03 -0.10 0.00 -0.47 0.00 0.00 61.79 61.71 3k9r h SER 45 Cb 0.76 -0.29 -0.02 0.00 -0.31 0.00 0.00 62.40 62.55 3k9r h SER 45 CO -0.37 0.83 -0.13 0.74 -0.87 0.00 0.00 176.83 177.03 3k9r h THR 46 N 1.36 1.26 -0.71 2.95 2.02 -1.68 -2.55 112.91 115.56 3k9r h THR 46 Ca 0.37 -1.22 0.01 0.00 0.77 0.00 0.00 66.41 66.33 3k9r h THR 46 Cb -0.15 1.07 -0.03 0.00 -1.74 0.00 0.00 68.15 67.29 3k9r h THR 46 CO -0.08 0.42 0.47 0.22 0.37 0.00 0.00 175.52 176.91 3k9r h TYR 47 N 0.73 0.89 -0.14 3.16 3.20 -0.51 -2.49 116.97 121.80 3k9r h TYR 47 Ca 0.12 0.02 -0.03 0.00 3.14 0.00 0.00 58.73 61.97 3k9r h TYR 47 Cb 0.63 -0.30 -0.01 0.00 1.54 0.00 0.00 36.73 38.59 3k9r h TYR 47 CO 0.03 0.56 -0.06 -0.91 -1.64 0.00 0.00 178.16 176.14 3k9r h ASN 48 N 0.96 0.19 1.26 -2.11 -0.26 -0.55 -1.72 115.58 113.35 3k9r h ASN 48 Ca 0.26 -0.03 0.00 0.00 -0.56 0.00 0.00 56.30 55.97 3k9r h ASN 48 Cb -0.11 -0.05 0.00 0.00 -1.06 0.00 0.00 38.32 37.10 3k9r h ASN 48 CO -0.06 0.29 0.00 0.44 -1.06 0.00 0.00 177.43 177.04 3k9r h ASP 49 N 0.20 0.00 0.00 5.81 3.32 -1.11 -3.43 116.42 121.22 3k9r h ASP 49 Ca 0.05 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.10 3k9r h ASP 49 Cb 0.25 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.80 3k9r h ASP 49 CO 0.01 0.00 0.00 0.61 -1.72 0.00 0.00 179.24 178.14 3k9r n GLY 50 N 0.53 4.10 3.56 2.75 0.00 -0.65 -4.83 105.19 110.65 3k9r n GLY 50 Ca 0.03 -0.35 -0.09 0.00 0.00 0.00 0.00 46.02 45.61 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 -0.89 0.05 0.00 1.61 -3.43 0.15 -4.48 115.29 108.30 3k9r s HIS 51 Ca 0.00 -0.41 0.00 0.00 -0.80 0.00 0.00 55.06 53.85 3k9r s HIS 51 Cb 0.00 0.34 0.00 0.00 -1.43 0.00 0.00 32.58 31.49 3k9r s HIS 51 CO 0.00 -0.96 0.00 -0.89 -2.00 0.00 0.00 174.74 170.89 3k9r n ILE 52 N -0.35 0.00 0.00 -5.38 5.41 -1.26 -0.81 119.36 116.97 3k9r n ILE 52 Ca -0.07 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.68 3k9r n ILE 52 Cb 0.62 -0.49 0.00 0.00 -0.71 0.00 0.00 39.64 39.06 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 0.39 0.00 0.00 7.39 0.00 -1.26 -4.69 105.19 107.01 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 0.02 0.00 -2.43 4.61 0.00 -1.26 -4.66 120.51 116.78 3k9r n ALA 55 Ca 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 53.44 53.29 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 -2.80 1.23 -0.07 0.00 0.00 -1.26 -4.91 121.76 113.95 3k9r s ALA 57 Ca 0.00 -1.26 -0.05 0.00 0.00 0.00 0.00 51.96 50.65 3k9r s ALA 57 Cb 0.00 0.02 0.03 0.00 0.00 0.00 0.00 23.12 23.17 3k9r s ALA 57 CO 0.00 -0.03 0.17 -2.14 0.00 0.00 0.00 175.76 173.76 3k9r s PRO 59 N -2.97 0.16 0.48 0.00 0.02 -1.25 -4.96 135.00 126.47 3k9r s PRO 59 Ca 0.08 0.33 0.30 0.00 0.02 0.00 0.00 61.00 61.74 3k9r s PRO 59 Cb -0.02 -0.03 1.39 0.00 0.02 0.00 0.00 34.50 35.86 3k9r s PRO 59 CO 0.00 -0.09 1.74 0.97 -0.33 0.00 0.00 177.00 179.29 3k9r h ILE 60 N 5.45 0.36 -0.91 2.83 2.10 -1.57 -0.83 117.51 124.94 3k9r h ILE 60 Ca -0.34 -0.05 0.08 0.00 1.08 0.00 0.00 64.86 65.63 3k9r h ILE 60 Cb 1.17 0.20 -0.07 0.00 -1.09 0.00 0.00 36.82 37.03 3k9r h ILE 60 CO 0.41 0.03 0.56 -0.33 -1.08 0.00 0.00 178.15 177.74 3k9r h GLU 61 N 0.15 0.97 -0.18 2.19 3.07 -1.97 -2.68 114.58 116.13 3k9r h GLU 61 Ca 0.65 -0.06 0.00 0.00 -0.50 0.00 0.00 59.36 59.46 3k9r h GLU 61 Cb 2.20 -0.22 0.00 0.00 -0.84 0.00 0.00 28.75 29.89 3k9r h GLU 61 CO -0.18 0.64 0.00 -0.25 -1.40 0.00 0.00 179.01 177.82 3k9r n ASP 62 N -4.61 3.15 0.17 1.42 8.00 -0.41 -4.79 116.55 119.48 3k9r n ASP 62 Ca 0.14 -2.77 -0.15 0.00 0.71 0.00 0.00 54.79 52.72 3k9r n ASP 62 Cb 0.22 -0.41 -0.08 0.00 -0.02 0.00 0.00 41.12 40.83 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 1.20 -1.20 -0.62 0.64 5.85 -0.94 -1.36 115.31 118.89 3k9r h LEU 63 Ca 0.00 0.12 0.09 0.00 0.84 0.00 0.00 57.88 58.93 3k9r h LEU 63 Cb 1.12 0.43 -0.07 0.00 0.37 0.00 0.00 40.66 42.51 3k9r h LEU 63 CO 0.11 -0.52 0.25 0.58 -0.34 0.00 0.00 178.44 178.51 3k9r h VAL 64 N -0.73 0.78 -0.12 1.05 2.07 -1.87 0.13 116.25 117.56 3k9r h VAL 64 Ca -0.00 -0.15 -0.02 0.00 0.82 0.00 0.00 66.70 67.34 3k9r h VAL 64 Cb 0.71 0.31 -0.00 0.00 -1.52 0.00 0.00 31.29 30.78 3k9r h VAL 64 CO -0.17 0.08 -0.02 0.44 0.02 0.00 0.00 177.57 177.92 3k9r h ASP 65 N 0.43 0.22 -0.46 0.57 3.32 -1.89 -1.64 116.42 116.98 3k9r h ASP 65 Ca 0.31 -0.34 -0.11 0.00 0.02 0.00 0.00 57.03 56.90 3k9r h ASP 65 Cb 0.38 -0.06 -0.02 0.00 0.22 0.00 0.00 39.33 39.85 3k9r h ASP 65 CO -0.30 0.52 -0.14 0.03 -1.72 0.00 0.00 179.24 177.62 3k9r h ARG 66 N -0.07 0.94 -0.09 3.56 2.47 -1.02 -1.72 114.38 118.45 3k9r h ARG 66 Ca 0.03 -0.35 -0.03 0.00 -1.26 0.00 0.00 59.98 58.37 3k9r h ARG 66 Cb 0.41 -0.06 -0.00 0.00 -1.65 0.00 0.00 29.97 28.67 3k9r h ARG 66 CO 0.01 1.02 -0.07 0.00 0.56 0.00 0.00 179.97 181.49 3k9r h ALA 67 N 1.00 0.13 -0.33 0.04 0.00 -0.78 -2.66 119.26 116.65 3k9r h ALA 67 Ca 0.13 -0.27 -0.06 0.00 0.00 0.00 0.00 54.91 54.70 3k9r h ALA 67 Cb 0.69 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.43 3k9r h ALA 67 CO 0.05 -0.07 -0.07 0.77 0.00 0.00 0.00 179.25 179.93 3k9r h SER 68 N -0.19 0.51 1.73 0.00 0.02 -1.31 -1.34 113.55 112.98 3k9r h SER 68 Ca 0.02 -0.12 -0.03 0.00 -0.84 0.00 0.00 61.79 60.82 3k9r h SER 68 Cb 0.55 -0.14 -0.00 0.00 0.14 0.00 0.00 62.40 62.95 3k9r h SER 68 CO 0.02 0.63 -0.15 0.77 -1.14 0.00 0.00 176.83 176.96 3k9r h SER 69 N 0.51 0.00 0.00 3.07 4.64 -1.32 -3.36 113.55 117.08 3k9r h SER 69 Ca 0.10 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.42 3k9r h SER 69 Cb 0.43 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.52 3k9r h SER 69 CO 0.02 0.15 -0.87 -1.54 -0.87 0.00 0.00 176.83 173.71 3k9r n SER 70 N -3.15 1.22 -4.44 4.97 3.41 -1.01 -5.06 113.62 109.56 3k9r n SER 70 Ca 0.03 -0.48 -0.21 0.00 -0.26 0.00 0.00 58.87 57.95 3k9r n SER 70 Cb 0.56 1.19 -0.10 0.00 -0.26 0.00 0.00 64.21 65.59 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 -2.97 2.36 0.41 1.04 1.43 -0.52 -5.09 118.68 115.34 3k9r s LEU 71 Ca 0.01 -1.28 -0.08 0.00 -1.03 0.00 0.00 54.13 51.75 3k9r s LEU 71 Cb 0.08 -0.51 -0.05 0.00 0.03 0.00 0.00 46.19 45.73 3k9r s LEU 71 CO 0.45 -0.48 0.74 -1.61 0.23 0.00 0.00 176.35 175.69 3k9r s GLU 72 N -3.81 3.69 0.40 1.70 8.01 -1.26 -4.79 118.70 122.64 3k9r s GLU 72 Ca 0.33 0.33 0.29 0.00 0.01 0.00 0.00 54.97 55.92 3k9r s GLU 72 Cb 0.06 -2.42 1.19 0.00 -4.31 0.00 0.00 34.13 28.66 3k9r s GLU 72 CO 0.13 -0.05 1.85 0.87 0.01 0.00 0.00 175.26 178.08 3k9r h LYS 73 N 1.03 0.00 -0.01 1.61 1.79 -1.96 -2.71 116.57 116.32 3k9r h LYS 73 Ca -0.47 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.00 3k9r h LYS 73 Cb 1.19 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.84 3k9r h LYS 73 CO 0.63 0.00 -0.05 -1.13 -1.08 0.00 0.00 179.45 177.82 3k9r n SER 74 N -2.63 1.50 -4.75 0.86 3.41 -1.26 -1.00 113.62 109.74 3k9r n SER 74 Ca 0.01 -1.42 -0.41 0.00 -0.26 0.00 0.00 58.87 56.79 3k9r n SER 74 Cb 0.25 0.03 -0.02 0.00 -0.26 0.00 0.00 64.21 64.21 3k9r n SER 74 CO 0.00 0.00 0.00 -0.60 -0.16 0.00 0.00 175.04 174.28 3k9r s ARG 75 N -2.10 4.22 -0.32 4.33 6.06 -1.02 -4.77 118.95 125.35 3k9r s ARG 75 Ca 0.35 2.39 -0.29 0.00 -2.50 0.00 0.00 55.73 55.67 3k9r s ARG 75 Cb 0.21 -3.08 -0.00 0.00 0.06 0.00 0.00 34.95 32.14 3k9r s ARG 75 CO 0.37 -0.47 1.40 -0.51 -2.50 0.00 0.00 175.30 173.59 3k9r s ASP 76 N 0.32 6.50 -0.12 -2.12 1.11 -1.19 -4.38 116.67 116.79 3k9r s ASP 76 Ca 0.59 1.16 0.01 0.00 0.18 0.00 0.00 52.55 54.50 3k9r s ASP 76 Cb -0.44 -2.54 -0.01 0.00 1.07 0.00 0.00 42.92 41.00 3k9r s ASP 76 CO 0.46 -1.23 -0.16 -0.63 1.18 0.00 0.00 175.17 174.79 3k9r s ILE 77 N 4.90 2.81 -0.18 0.77 1.01 -0.46 -0.18 121.20 129.87 3k9r s ILE 77 Ca 0.61 -0.75 -0.03 0.00 0.00 0.00 0.00 60.65 60.47 3k9r s ILE 77 Cb -0.17 -2.15 -0.02 0.00 0.01 0.00 0.00 42.46 40.13 3k9r s ILE 77 CO 0.27 0.54 -0.05 -0.31 0.00 0.00 0.00 174.94 175.39 3k9r s TYR 78 N 0.28 2.96 0.09 3.97 2.02 0.08 -1.05 117.35 125.70 3k9r s TYR 78 Ca -0.11 -0.62 0.09 0.00 -0.37 0.00 0.00 57.07 56.05 3k9r s TYR 78 Cb -0.16 -2.02 -0.04 0.00 -0.40 0.00 0.00 41.96 39.35 3k9r s TYR 78 CO 0.06 -0.29 -0.21 0.08 -1.57 0.00 0.00 175.55 173.62 3k9r s VAL 79 N 0.89 2.60 -0.19 0.71 1.01 -0.51 -0.18 120.40 124.73 3k9r s VAL 79 Ca -0.01 -1.46 -0.14 0.00 0.00 0.00 0.00 61.98 60.37 3k9r s VAL 79 Cb -0.15 -2.14 0.06 0.00 0.00 0.00 0.00 36.38 34.15 3k9r s VAL 79 CO 0.01 0.20 0.49 -0.72 0.00 0.00 0.00 175.10 175.08 3k9r s TYR 80 N -1.02 -0.63 0.00 5.22 -0.85 -0.98 -0.34 117.35 118.75 3k9r s TYR 80 Ca 0.15 1.42 0.00 0.00 -0.52 0.00 0.00 57.07 58.12 3k9r s TYR 80 Cb -0.10 0.27 0.00 0.00 0.38 0.00 0.00 41.96 42.51 3k9r s TYR 80 CO 0.07 -0.33 0.00 0.41 -1.52 0.00 0.00 175.55 174.18 3k9r n GLY 81 N 3.54 6.05 0.24 5.49 0.00 -1.26 -1.67 105.19 117.58 3k9r n GLY 81 Ca -0.18 -2.08 0.12 0.00 0.00 0.00 0.00 46.02 43.89 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 0.98 -2.91 4.61 0.00 -1.92 -3.43 119.26 117.59 3k9r h ALA 82 Ca 0.00 -0.11 -0.25 0.00 0.00 0.00 0.00 54.91 54.55 3k9r h ALA 82 Cb 0.00 -0.02 -0.08 0.00 0.00 0.00 0.00 17.79 17.69 3k9r h ALA 82 CO 0.00 0.15 -0.19 0.20 0.00 0.00 0.00 179.25 179.41 3k9r s GLY 83 N -4.25 1.37 0.21 0.00 0.00 -1.26 -5.00 107.32 98.39 3k9r s GLY 83 Ca 0.02 -1.44 -0.00 0.00 0.00 0.00 0.00 44.72 43.29 3k9r s GLY 83 CO 0.62 -0.96 1.52 -0.55 0.00 0.00 0.00 173.10 173.73 3k9r h ASP 84 N 2.14 0.49 -0.48 1.64 3.32 -1.96 -1.31 116.42 120.26 3k9r h ASP 84 Ca -0.28 -0.27 -0.06 0.00 0.02 0.00 0.00 57.03 56.44 3k9r h ASP 84 Cb 1.24 -0.14 -0.02 0.00 0.22 0.00 0.00 39.33 40.63 3k9r h ASP 84 CO 0.39 0.96 0.08 -0.33 -1.72 0.00 0.00 179.24 178.61 3k9r h GLU 85 N 0.34 0.80 -0.38 3.56 4.39 -1.98 0.49 114.58 121.79 3k9r h GLU 85 Ca 0.00 -0.22 -0.12 0.00 0.34 0.00 0.00 59.36 59.36 3k9r h GLU 85 Cb 1.10 -0.09 -0.01 0.00 -0.10 0.00 0.00 28.75 29.64 3k9r h GLU 85 CO 0.10 0.81 -0.26 0.37 -1.16 0.00 0.00 179.01 178.87 3k9r h GLN 86 N 0.67 0.79 -0.31 2.33 4.15 -1.95 -0.69 115.11 120.10 3k9r h GLN 86 Ca 0.15 -0.34 -0.00 0.00 0.77 0.00 0.00 58.65 59.22 3k9r h GLN 86 Cb 0.40 -0.03 -0.01 0.00 0.21 0.00 0.00 27.48 28.05 3k9r h GLN 86 CO 0.01 0.96 0.18 1.15 -1.93 0.00 0.00 178.83 179.20 3k9r h THR 87 N 0.68 1.12 -0.29 2.39 2.02 -0.92 -1.58 112.91 116.32 3k9r h THR 87 Ca 0.09 -0.29 -0.09 0.00 0.77 0.00 0.00 66.41 66.89 3k9r h THR 87 Cb 0.79 0.75 -0.02 0.00 -1.74 0.00 0.00 68.15 67.93 3k9r h THR 87 CO 0.06 0.12 -0.18 0.77 0.37 0.00 0.00 175.52 176.66 3k9r h SER 88 N 0.39 0.52 -0.28 4.18 4.64 -0.72 0.18 113.55 122.47 3k9r h SER 88 Ca 0.11 -0.16 -0.01 0.00 -0.47 0.00 0.00 61.79 61.26 3k9r h SER 88 Cb 0.03 -0.14 -0.01 0.00 -0.31 0.00 0.00 62.40 61.97 3k9r h SER 88 CO -0.02 0.72 0.13 -0.61 -0.87 0.00 0.00 176.83 176.19 3k9r h GLN 89 N 0.48 0.40 -0.22 4.77 4.15 -0.77 -0.89 115.11 123.03 3k9r h GLN 89 Ca 0.08 -0.06 -0.01 0.00 0.77 0.00 0.00 58.65 59.43 3k9r h GLN 89 Cb 0.59 -0.07 -0.01 0.00 0.21 0.00 0.00 27.48 28.20 3k9r h GLN 89 CO 0.04 0.39 0.08 0.00 -1.93 0.00 0.00 178.83 177.41 3k9r h ALA 90 N 0.99 0.28 -0.68 3.38 0.00 -0.99 -0.63 119.26 121.62 3k9r h ALA 90 Ca 0.09 -0.12 0.04 0.00 0.00 0.00 0.00 54.91 54.92 3k9r h ALA 90 Cb 0.12 -0.08 -0.05 0.00 0.00 0.00 0.00 17.79 17.78 3k9r h ALA 90 CO -0.01 -0.11 0.41 0.28 0.00 0.00 0.00 179.25 179.82 3k9r h VAL 91 N 0.19 1.06 -0.73 0.00 2.07 -0.87 -1.21 116.25 116.75 3k9r h VAL 91 Ca 0.07 -0.27 -0.06 0.00 0.82 0.00 0.00 66.70 67.26 3k9r h VAL 91 Cb 0.20 0.20 -0.03 0.00 -1.52 0.00 0.00 31.29 30.13 3k9r h VAL 91 CO -0.00 0.14 0.21 0.78 0.02 0.00 0.00 177.57 178.72 3k9r h ASN 92 N 0.79 1.07 -0.25 0.57 -0.26 -0.95 -2.05 115.58 114.50 3k9r h ASN 92 Ca 0.28 -0.21 -0.00 0.00 -0.56 0.00 0.00 56.30 55.81 3k9r h ASN 92 Cb 0.07 -0.28 -0.01 0.00 -1.06 0.00 0.00 38.32 37.03 3k9r h ASN 92 CO -0.13 1.00 0.14 -0.07 -1.06 0.00 0.00 177.43 177.32 3k9r h LEU 93 N 1.09 0.30 -0.31 1.61 3.38 -0.46 -0.07 115.31 120.86 3k9r h LEU 93 Ca 0.23 -0.07 0.01 0.00 0.09 0.00 0.00 57.88 58.15 3k9r h LEU 93 Cb 0.32 -0.08 -0.02 0.00 0.09 0.00 0.00 40.66 40.98 3k9r h LEU 93 CO -0.01 0.28 0.18 -0.07 0.09 0.00 0.00 178.44 178.91 3k9r h LEU 94 N 0.30 0.29 -0.46 1.67 3.38 -1.06 -1.72 115.31 117.72 3k9r h LEU 94 Ca 0.09 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.05 3k9r h LEU 94 Cb 0.04 -0.06 -0.02 0.00 0.09 0.00 0.00 40.66 40.70 3k9r h LEU 94 CO -0.02 0.21 0.26 0.03 0.09 0.00 0.00 178.44 179.02 3k9r h ARG 95 N 0.37 0.63 0.00 1.13 3.08 -1.19 -0.36 114.38 118.04 3k9r h ARG 95 Ca 0.12 -0.07 0.00 0.00 0.07 0.00 0.00 59.98 60.10 3k9r h ARG 95 Cb -0.01 -0.13 0.00 0.00 0.08 0.00 0.00 29.97 29.92 3k9r h ARG 95 CO -0.05 0.48 0.00 0.66 -1.07 0.00 0.00 179.97 179.99 3k9r h SER 96 N 0.60 0.00 -0.69 7.04 4.64 -0.65 0.84 113.55 125.33 3k9r h SER 96 Ca 0.16 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.48 3k9r h SER 96 Cb 0.02 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.11 3k9r h SER 96 CO -0.03 0.00 0.00 0.00 -0.87 0.00 0.00 176.83 175.93 3k9r n ALA 97 N -1.80 2.54 -0.06 5.18 0.00 -0.20 -4.94 120.51 121.24 3k9r n ALA 97 Ca -0.01 -1.31 0.00 0.00 0.00 0.00 0.00 53.44 52.13 3k9r n ALA 97 Cb 0.08 -0.96 0.00 0.00 0.00 0.00 0.00 19.45 18.57 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 1.52 0.46 3.68 0.00 0.00 0.29 -5.05 105.19 106.09 3k9r n GLY 98 Ca 0.24 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.84 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 -2.18 2.58 -0.34 1.61 0.08 -0.89 -4.84 117.98 114.00 3k9r s PHE 99 Ca 0.00 0.63 0.21 0.00 0.12 0.00 0.00 56.93 57.89 3k9r s PHE 99 Cb 0.00 -3.74 0.22 0.00 -0.57 0.00 0.00 43.02 38.94 3k9r s PHE 99 CO 0.00 -2.85 1.48 0.93 -0.10 0.00 0.00 175.22 174.68 3k9r h GLU 100 N 8.38 0.00 -2.52 0.44 5.08 -1.40 -3.39 114.58 121.17 3k9r h GLU 100 Ca -0.37 0.00 -0.59 0.00 -1.00 0.00 0.00 59.36 57.40 3k9r h GLU 100 Cb 1.17 0.00 -0.39 0.00 0.50 0.00 0.00 28.75 30.03 3k9r h GLU 100 CO 0.93 0.12 -0.90 -1.01 -1.00 0.00 0.00 179.01 177.15 3k9r s HIS 101 N -3.16 1.27 -0.11 4.33 3.76 -1.26 -5.08 115.29 115.04 3k9r s HIS 101 Ca 0.05 -2.26 0.02 0.00 -0.15 0.00 0.00 55.06 52.73 3k9r s HIS 101 Cb 0.06 -1.14 -0.01 0.00 1.11 0.00 0.00 32.58 32.61 3k9r s HIS 101 CO 0.71 -0.80 -0.19 0.08 -0.85 0.00 0.00 174.74 173.68 3k9r s VAL 102 N 0.19 2.49 0.02 -0.90 1.01 -1.26 -1.35 120.40 120.60 3k9r s VAL 102 Ca 0.28 -0.87 0.06 0.00 0.00 0.00 0.00 61.98 61.45 3k9r s VAL 102 Cb -0.05 -2.00 -0.02 0.00 0.00 0.00 0.00 36.38 34.31 3k9r s VAL 102 CO -0.13 0.55 -0.18 -0.94 0.00 0.00 0.00 175.10 174.39 3k9r s SER 103 N 0.32 2.17 0.19 3.32 1.04 -0.22 -5.00 113.70 115.52 3k9r s SER 103 Ca -0.15 -0.43 -0.22 0.00 0.48 0.00 0.00 55.95 55.63 3k9r s SER 103 Cb -0.17 -0.20 -0.08 0.00 0.10 0.00 0.00 66.02 65.67 3k9r s SER 103 CO 0.07 0.16 0.73 -1.61 0.98 0.00 0.00 173.24 173.57 3k9r s GLU 104 N -0.86 4.37 -0.79 4.02 2.02 -1.26 -1.43 118.70 124.77 3k9r s GLU 104 Ca 0.06 0.97 -0.11 0.00 0.02 0.00 0.00 54.97 55.90 3k9r s GLU 104 Cb -0.08 -3.06 0.21 0.00 0.10 0.00 0.00 34.13 31.30 3k9r s GLU 104 CO 0.01 0.49 0.70 -0.51 0.02 0.00 0.00 175.26 175.96 3k9r s LEU 105 N -1.57 6.42 0.14 1.80 1.43 0.54 -4.86 118.68 122.58 3k9r s LEU 105 Ca 0.39 -2.74 -0.31 0.00 -1.03 0.00 0.00 54.13 50.44 3k9r s LEU 105 Cb -0.19 -2.13 -0.11 0.00 0.03 0.00 0.00 46.19 43.79 3k9r s LEU 105 CO 0.23 -0.52 1.80 -0.54 0.23 0.00 0.00 176.35 177.54 3k9r s LYS 106 N 0.09 4.14 0.00 1.70 1.02 -1.26 -1.57 119.74 123.85 3k9r s LYS 106 Ca 0.18 2.59 0.00 0.00 0.02 0.00 0.00 55.97 58.76 3k9r s LYS 106 Cb -0.12 -3.47 0.00 0.00 -0.52 0.00 0.00 37.83 33.71 3k9r s LYS 106 CO -0.08 -0.82 0.00 0.41 -0.92 0.00 0.00 175.35 173.94 3k9r n GLY 107 N 4.17 1.16 7.00 -3.33 0.00 -1.26 -4.78 105.19 108.15 3k9r n GLY 107 Ca 0.17 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.19 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 1.25 0.37 -0.02 0.00 -0.61 -2.51 105.19 101.67 3k9r n GLY 108 Ca 0.00 -0.56 0.05 0.00 0.00 0.00 0.00 46.02 45.51 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 0.94 0.13 0.99 6.46 -1.89 -2.36 115.31 119.58 3k9r h LEU 109 Ca 0.00 0.02 0.01 0.00 -0.12 0.00 0.00 57.88 57.79 3k9r h LEU 109 Cb 0.00 -0.18 -0.02 0.00 -0.73 0.00 0.00 40.66 39.73 3k9r h LEU 109 CO 0.00 0.57 -0.19 0.00 -0.62 0.00 0.00 178.44 178.21 3k9r h ALA 110 N 1.50 -0.33 -0.39 1.25 0.00 -1.95 0.40 119.26 119.75 3k9r h ALA 110 Ca 0.43 -0.04 -0.05 0.00 0.00 0.00 0.00 54.91 55.25 3k9r h ALA 110 Cb 0.28 0.29 -0.02 0.00 0.00 0.00 0.00 17.79 18.34 3k9r h ALA 110 CO -0.18 -0.72 0.01 0.00 0.00 0.00 0.00 179.25 178.36 3k9r h ALA 111 N 0.44 1.30 -0.28 0.00 0.00 -1.32 -1.68 119.26 117.71 3k9r h ALA 111 Ca 0.02 -0.21 -0.01 0.00 0.00 0.00 0.00 54.91 54.70 3k9r h ALA 111 Cb 0.38 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 3k9r h ALA 111 CO -0.09 0.48 0.13 2.35 0.00 0.00 0.00 179.25 182.12 3k9r h TRP 112 N 0.58 0.41 0.00 0.00 2.91 -0.95 -2.37 115.95 116.53 3k9r h TRP 112 Ca 0.12 -0.02 -0.05 0.00 1.13 0.00 0.00 58.89 60.07 3k9r h TRP 112 Cb 0.35 -0.13 -0.01 0.00 -0.51 0.00 0.00 29.16 28.86 3k9r h TRP 112 CO 0.01 0.39 -0.24 0.87 -1.03 0.00 0.00 178.44 178.44 3k9r h LYS 113 N 0.32 0.00 0.00 2.65 1.57 -0.60 -0.24 116.57 120.27 3k9r h LYS 113 Ca 0.10 0.00 -0.04 0.00 -1.87 0.00 0.00 60.65 58.83 3k9r h LYS 113 Cb 0.14 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.44 3k9r h LYS 113 CO -0.01 0.24 -0.21 0.00 -0.57 0.00 0.00 179.45 178.90 3k9r h ALA 114 N 1.76 1.39 -0.55 3.86 0.00 -0.78 -1.32 119.26 123.62 3k9r h ALA 114 Ca -0.00 -0.19 -0.01 0.00 0.00 0.00 0.00 54.91 54.70 3k9r h ALA 114 Cb 0.43 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.18 3k9r h ALA 114 CO 0.03 0.26 0.02 0.44 0.00 0.00 0.00 179.25 180.00 3k9r n ILE 115 N -3.91 2.74 -2.93 0.00 -5.35 -1.01 -4.92 119.36 103.98 3k9r n ILE 115 Ca -0.02 -1.48 -0.19 0.00 -0.27 0.00 0.00 62.75 60.79 3k9r n ILE 115 Cb 0.30 -0.28 0.03 0.00 -1.74 0.00 0.00 39.64 37.95 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 0.45 -0.34 3.76 3.28 0.00 -0.50 -4.98 105.19 106.87 3k9r n GLY 116 Ca 0.28 -0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.90 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 -2.78 3.02 0.32 -0.02 0.00 -0.13 -4.98 107.32 102.74 3k9r s GLY 117 Ca 0.27 0.96 -0.29 0.00 0.00 0.00 0.00 44.72 45.66 3k9r s GLY 117 CO 0.33 1.56 1.35 2.56 0.00 0.00 0.00 173.10 178.91 3k9r s PRO 118 N -1.65 4.31 0.28 2.90 0.04 -1.26 -4.64 135.00 134.99 3k9r s PRO 118 Ca 0.47 2.27 0.02 0.00 0.04 0.00 0.00 61.00 63.80 3k9r s PRO 118 Cb -0.33 -3.07 -0.05 0.00 0.04 0.00 0.00 34.50 31.09 3k9r s PRO 118 CO 0.42 -0.27 0.09 0.95 0.04 0.00 0.00 177.00 178.23 3k9r s THR 119 N -0.88 0.69 0.20 1.26 -4.23 -1.26 -4.58 115.64 106.85 3k9r s THR 119 Ca 0.52 -2.00 -0.14 0.00 -1.18 0.00 0.00 61.69 58.89 3k9r s THR 119 Cb -0.41 -2.66 0.01 0.00 1.34 0.00 0.00 72.50 70.79 3k9r s THR 119 CO 0.52 0.00 0.45 -0.70 -0.54 0.00 0.00 174.62 174.35 3k9r s GLU 120 N -3.97 1.38 0.00 3.99 2.56 0.01 -4.96 118.70 117.71 3k9r s GLU 120 Ca 0.37 -1.06 0.00 0.00 0.00 0.00 0.00 54.97 54.28 3k9r s GLU 120 Cb 0.08 0.47 0.00 0.00 2.00 0.00 0.00 34.13 36.68 3k9r s GLU 120 CO 0.14 -0.57 0.00 1.47 -0.56 0.00 0.00 175.26 175.75