#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 1.00 -0.10 -1.67 0.00 -2.05 -3.36 119.26 113.08 3k9r h ALA 22 Ca 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 54.91 54.83 3k9r h ALA 22 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.79 3k9r h ALA 22 CO 0.00 0.00 -0.27 0.45 0.00 0.00 0.00 179.25 179.43 3k9r h HIS 23 N 0.00 0.45 -0.93 0.00 3.86 -2.05 0.00 115.15 116.49 3k9r h HIS 23 Ca 0.00 -0.18 0.00 0.00 -1.16 0.00 0.00 60.37 59.03 3k9r h HIS 23 Cb 0.80 -0.08 -0.05 0.00 1.06 0.00 0.00 27.41 29.15 3k9r h HIS 23 CO 0.00 0.88 0.58 0.28 0.86 0.00 0.00 177.93 180.53 3k9r h VAL 24 N -0.10 1.25 -0.18 2.45 2.07 -2.00 -0.55 116.25 119.18 3k9r h VAL 24 Ca -0.01 -0.51 -0.04 0.00 0.82 0.00 0.00 66.70 66.97 3k9r h VAL 24 Cb 0.88 -0.08 -0.01 0.00 -1.52 0.00 0.00 31.29 30.57 3k9r h VAL 24 CO 0.06 0.25 -0.03 0.25 0.02 0.00 0.00 177.57 178.12 3k9r h LEU 25 N 1.27 0.34 -1.95 2.57 5.85 -1.71 -2.63 115.31 119.04 3k9r h LEU 25 Ca 0.33 -0.35 -0.01 0.00 0.84 0.00 0.00 57.88 58.69 3k9r h LEU 25 Cb -0.09 -0.09 -0.00 0.00 0.37 0.00 0.00 40.66 40.85 3k9r h LEU 25 CO -0.07 0.62 -0.03 0.50 -0.34 0.00 0.00 178.44 179.12 3k9r h LYS 26 N 0.06 0.00 0.00 1.25 3.64 -0.74 -0.84 116.57 119.95 3k9r h LYS 26 Ca 0.05 0.00 -0.06 0.00 -1.27 0.00 0.00 60.65 59.37 3k9r h LYS 26 Cb 0.46 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.27 3k9r h LYS 26 CO 0.02 0.03 -0.27 0.77 -2.27 0.00 0.00 179.45 177.72 3k9r h SER 27 N 0.00 0.00 0.47 4.20 0.02 -0.81 -3.19 113.55 114.25 3k9r h SER 27 Ca -0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 3k9r h SER 27 Cb 0.06 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.60 3k9r h SER 27 CO 0.00 0.27 -0.72 0.54 -1.14 0.00 0.00 176.83 175.79 3k9r n ARG 28 N -3.37 0.12 -1.75 3.45 1.74 -0.35 -4.97 116.66 111.54 3k9r n ARG 28 Ca 0.01 0.01 -0.42 0.00 -0.77 0.00 0.00 57.85 56.68 3k9r n ARG 28 Cb 0.49 -1.55 -0.01 0.00 -1.02 0.00 0.00 32.46 30.37 3k9r n ARG 28 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39 3k9r n LEU 29 N -1.71 4.34 -1.53 0.55 4.77 -1.05 -4.89 117.00 117.47 3k9r n LEU 29 Ca 0.04 1.18 0.04 0.00 -0.03 0.00 0.00 56.01 57.24 3k9r n LEU 29 Cb 0.38 -1.58 0.32 0.00 -2.33 0.00 0.00 43.42 40.21 3k9r n LEU 29 CO 0.38 0.06 0.85 -1.84 -1.33 0.00 0.00 177.39 175.50 3k9r n GLU 30 N 1.50 3.80 -3.94 3.23 -0.00 -1.26 -4.96 120.64 119.00 3k9r n GLU 30 Ca 0.06 -3.05 -0.10 0.00 -0.00 0.00 0.00 57.16 54.08 3k9r n GLU 30 Cb 0.37 -2.09 -0.03 0.00 -0.00 0.00 0.00 31.44 29.69 3k9r n GLU 30 CO 0.00 0.00 0.00 1.67 0.00 0.00 0.00 177.13 178.80 3k9r s TRP 31 N -2.87 0.32 -0.02 -1.84 -2.14 -1.26 -5.19 118.94 105.94 3k9r s TRP 31 Ca 0.50 -0.75 -0.07 0.00 2.66 0.00 0.00 56.10 58.44 3k9r s TRP 31 Cb 0.40 0.40 0.02 0.00 -3.10 0.00 0.00 33.47 31.19 3k9r s TRP 31 CO 0.12 -1.20 0.32 0.41 -2.66 0.00 0.00 176.95 173.94 3k9r n GLY 32 N -0.47 0.41 3.92 3.67 0.00 -1.26 -5.15 105.19 106.32 3k9r n GLY 32 Ca -0.03 -0.87 -0.26 0.00 0.00 0.00 0.00 46.02 44.86 3k9r n GLY 32 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3k9r s GLU 33 N -2.00 2.99 1.00 1.61 2.02 -1.26 -5.05 118.70 118.01 3k9r s GLU 33 Ca 0.08 -0.04 -0.14 0.00 0.02 0.00 0.00 54.97 54.88 3k9r s GLU 33 Cb -0.00 -2.31 0.07 0.00 0.10 0.00 0.00 34.13 31.99 3k9r s GLU 33 CO -0.00 -0.61 0.36 -2.30 0.02 0.00 0.00 175.26 172.72 3k9r n PRO 34 N -2.50 -0.74 -1.59 0.39 -0.02 -1.26 -4.97 135.00 124.32 3k9r n PRO 34 Ca 0.04 -0.18 -0.32 0.00 -2.02 0.00 0.00 63.50 61.02 3k9r n PRO 34 Cb 0.57 -1.85 0.06 0.00 -0.02 0.00 0.00 33.50 32.26 3k9r n PRO 34 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3k9r s ALA 35 N -2.37 2.47 0.08 3.55 0.00 -1.26 -4.99 121.76 119.24 3k9r s ALA 35 Ca 0.58 0.35 0.05 0.00 0.00 0.00 0.00 51.96 52.93 3k9r s ALA 35 Cb -0.19 -3.26 -0.03 0.00 0.00 0.00 0.00 23.12 19.64 3k9r s ALA 35 CO 0.67 -1.37 -0.13 -0.59 0.00 0.00 0.00 175.76 174.34 3k9r s PHE 36 N -2.68 1.14 -0.04 0.00 -0.12 -1.26 -3.47 117.98 111.54 3k9r s PHE 36 Ca 0.63 -0.51 0.01 0.00 -0.05 0.00 0.00 56.93 57.01 3k9r s PHE 36 Cb -0.18 -0.64 0.02 0.00 -0.63 0.00 0.00 43.02 41.60 3k9r s PHE 36 CO 0.48 0.04 -0.05 0.99 -0.05 0.00 0.00 175.22 176.63 3k9r s THR 37 N -1.58 0.58 -0.24 -4.49 2.01 -0.02 -4.98 115.64 106.92 3k9r s THR 37 Ca -0.01 -0.16 -0.09 0.00 0.31 0.00 0.00 61.69 61.74 3k9r s THR 37 Cb -0.08 -0.59 -0.04 0.00 0.01 0.00 0.00 72.50 71.79 3k9r s THR 37 CO 0.02 0.23 0.12 -0.63 -0.69 0.00 0.00 174.62 173.67 3k9r s ILE 38 N 0.82 4.97 -0.15 1.82 1.01 -1.26 -0.80 121.20 127.61 3k9r s ILE 38 Ca -0.11 0.05 -0.01 0.00 0.00 0.00 0.00 60.65 60.57 3k9r s ILE 38 Cb -0.14 -3.32 -0.01 0.00 0.01 0.00 0.00 42.46 39.00 3k9r s ILE 38 CO 0.01 0.35 -0.11 -0.76 0.00 0.00 0.00 174.94 174.43 3k9r s LEU 39 N 1.21 2.78 -0.43 2.97 1.43 0.13 -4.40 118.68 122.37 3k9r s LEU 39 Ca 0.06 -0.34 -0.15 0.00 -1.03 0.00 0.00 54.13 52.67 3k9r s LEU 39 Cb -0.14 -1.65 0.04 0.00 0.03 0.00 0.00 46.19 44.46 3k9r s LEU 39 CO 0.05 0.12 0.34 -0.62 0.23 0.00 0.00 176.35 176.47 3k9r s ASP 40 N 0.63 6.13 0.00 2.29 -1.08 -1.26 -2.00 116.67 121.38 3k9r s ASP 40 Ca -0.06 -1.00 0.19 0.00 -0.52 0.00 0.00 52.55 51.15 3k9r s ASP 40 Cb -0.15 -2.17 0.64 0.00 -1.46 0.00 0.00 42.92 39.77 3k9r s ASP 40 CO 0.03 -0.52 1.48 1.33 0.52 0.00 0.00 175.17 178.00 3k9r n VAL 41 N 5.20 0.29 -1.37 1.11 0.24 -0.71 -3.99 118.33 119.11 3k9r n VAL 41 Ca -0.11 -0.40 -0.29 0.00 -2.04 0.00 0.00 64.34 61.49 3k9r n VAL 41 Cb 0.46 0.37 0.19 0.00 -1.47 0.00 0.00 33.84 33.39 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 -1.71 0.14 0.77 7.34 0.52 -1.26 -1.55 118.95 123.21 3k9r s ARG 42 Ca 0.31 0.12 -0.12 0.00 -0.52 0.00 0.00 55.73 55.52 3k9r s ARG 42 Cb 0.17 -1.74 0.06 0.00 0.52 0.00 0.00 34.95 33.96 3k9r s ARG 42 CO 0.24 -2.84 1.12 0.16 0.02 0.00 0.00 175.30 174.00 3k9r s ASP 43 N -3.98 4.31 0.22 0.23 -4.77 -1.26 -3.78 116.67 107.64 3k9r s ASP 43 Ca 0.68 1.98 -0.08 0.00 -3.30 0.00 0.00 52.55 51.83 3k9r s ASP 43 Cb -0.12 -2.54 0.27 0.00 -1.09 0.00 0.00 42.92 39.43 3k9r s ASP 43 CO 0.55 -2.17 1.84 -0.09 0.70 0.00 0.00 175.17 176.01 3k9r h ARG 44 N -0.94 0.86 -0.86 2.11 9.65 -1.95 -2.07 114.38 121.19 3k9r h ARG 44 Ca -0.44 -0.05 0.02 0.00 -1.10 0.00 0.00 59.98 58.40 3k9r h ARG 44 Cb 1.25 -0.19 -0.04 0.00 -1.39 0.00 0.00 29.97 29.59 3k9r h ARG 44 CO 0.50 0.57 0.57 0.66 2.80 0.00 0.00 179.97 185.06 3k9r h SER 45 N 0.88 0.97 -0.28 -3.80 4.64 -1.99 0.42 113.55 114.38 3k9r h SER 45 Ca 0.33 -0.02 -0.03 0.00 -0.47 0.00 0.00 61.79 61.60 3k9r h SER 45 Cb 0.12 -0.24 -0.01 0.00 -0.31 0.00 0.00 62.40 61.96 3k9r h SER 45 CO -0.15 0.69 0.07 0.74 -0.87 0.00 0.00 176.83 177.31 3k9r h THR 46 N 1.14 1.22 -0.75 2.95 2.02 -1.82 -2.58 112.91 115.08 3k9r h THR 46 Ca 0.32 -0.72 0.10 0.00 0.77 0.00 0.00 66.41 66.89 3k9r h THR 46 Cb -0.09 1.15 -0.08 0.00 -1.74 0.00 0.00 68.15 67.39 3k9r h THR 46 CO -0.08 0.23 0.37 0.22 0.37 0.00 0.00 175.52 176.64 3k9r h TYR 47 N 0.29 0.67 0.00 3.16 3.20 -0.62 -1.26 116.97 122.41 3k9r h TYR 47 Ca 0.09 0.03 -0.00 0.00 3.14 0.00 0.00 58.73 61.99 3k9r h TYR 47 Cb 0.29 -0.19 -0.00 0.00 1.54 0.00 0.00 36.73 38.37 3k9r h TYR 47 CO 0.01 0.23 -0.00 -0.91 -1.64 0.00 0.00 178.16 175.85 3k9r h ASN 48 N 0.62 0.00 -0.05 -2.11 2.35 -0.55 -1.56 115.58 114.28 3k9r h ASN 48 Ca 0.37 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 56.12 3k9r h ASN 48 Cb 0.42 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.79 3k9r h ASN 48 CO -0.29 0.00 0.00 0.47 -1.65 0.00 0.00 177.43 175.96 3k9r n ASP 49 N -3.75 1.40 0.00 5.81 8.00 -0.48 -4.84 116.55 122.69 3k9r n ASP 49 Ca -0.03 -1.52 0.00 0.00 0.71 0.00 0.00 54.79 53.95 3k9r n ASP 49 Cb 0.08 -0.03 0.00 0.00 -0.02 0.00 0.00 41.12 41.15 3k9r n ASP 49 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3k9r n GLY 50 N 1.14 4.32 3.54 0.44 0.00 -0.59 -4.95 105.19 109.10 3k9r n GLY 50 Ca 0.18 -0.61 -0.10 0.00 0.00 0.00 0.00 46.02 45.49 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 -0.45 -0.27 0.00 1.61 -3.43 -0.21 -4.50 115.29 108.05 3k9r s HIS 51 Ca 0.00 -0.06 0.00 0.00 -0.80 0.00 0.00 55.06 54.20 3k9r s HIS 51 Cb 0.00 0.50 0.00 0.00 -1.43 0.00 0.00 32.58 31.65 3k9r s HIS 51 CO 0.00 -0.94 0.00 -0.89 -2.00 0.00 0.00 174.74 170.91 3k9r n ILE 52 N -0.37 0.00 0.00 -5.38 5.41 -1.26 -0.40 119.36 117.36 3k9r n ILE 52 Ca -0.11 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.64 3k9r n ILE 52 Cb 0.63 -0.28 0.00 0.00 -0.71 0.00 0.00 39.64 39.27 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 0.28 0.00 0.00 7.39 0.00 -1.26 -4.65 105.19 106.95 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 -2.47 4.61 0.00 -1.26 -4.66 120.51 116.73 3k9r n ALA 55 Ca 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 53.44 53.21 3k9r n ALA 55 Cb 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 19.45 19.33 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 -2.64 2.01 -0.03 0.00 0.00 -1.26 -4.93 121.76 114.91 3k9r s ALA 57 Ca 0.00 -1.44 -0.18 0.00 0.00 0.00 0.00 51.96 50.34 3k9r s ALA 57 Cb 0.00 -0.22 0.03 0.00 0.00 0.00 0.00 23.12 22.94 3k9r s ALA 57 CO 0.00 0.29 0.40 -2.14 0.00 0.00 0.00 175.76 174.31 3k9r s PRO 59 N -2.55 0.74 0.30 0.00 0.02 -1.25 -4.97 135.00 127.30 3k9r s PRO 59 Ca 0.14 -0.05 0.04 0.00 0.02 0.00 0.00 61.00 61.15 3k9r s PRO 59 Cb -0.07 0.34 0.78 0.00 0.02 0.00 0.00 34.50 35.56 3k9r s PRO 59 CO 0.06 -0.21 1.64 0.82 -0.33 0.00 0.00 177.00 178.98 3k9r h ILE 60 N 3.71 0.27 -0.65 2.83 1.08 -1.52 -0.33 117.51 122.91 3k9r h ILE 60 Ca -0.29 -0.07 0.12 0.00 -0.39 0.00 0.00 64.86 64.23 3k9r h ILE 60 Cb 1.17 0.06 -0.04 0.00 -3.07 0.00 0.00 36.82 34.94 3k9r h ILE 60 CO 0.39 0.03 0.43 -0.08 -0.69 0.00 0.00 178.15 178.24 3k9r h GLU 61 N 0.19 0.38 0.00 2.37 4.81 -1.97 -2.84 114.58 117.52 3k9r h GLU 61 Ca 0.59 -0.02 0.00 0.00 -0.13 0.00 0.00 59.36 59.79 3k9r h GLU 61 Cb 1.22 -0.09 0.00 0.00 0.63 0.00 0.00 28.75 30.52 3k9r h GLU 61 CO -0.68 0.25 0.00 -0.25 -0.73 0.00 0.00 179.01 177.60 3k9r n ASP 62 N -4.47 1.58 -0.23 1.04 8.00 -0.71 -4.85 116.55 116.92 3k9r n ASP 62 Ca 0.11 -1.61 -0.09 0.00 0.71 0.00 0.00 54.79 53.92 3k9r n ASP 62 Cb 0.43 0.00 -0.07 0.00 -0.02 0.00 0.00 41.12 41.46 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 -1.49 -0.14 0.64 5.85 -0.84 0.71 115.31 120.04 3k9r h LEU 63 Ca 0.00 0.22 0.05 0.00 0.84 0.00 0.00 57.88 58.98 3k9r h LEU 63 Cb 0.32 0.64 -0.06 0.00 0.37 0.00 0.00 40.66 41.94 3k9r h LEU 63 CO 0.00 -0.21 -0.24 0.58 -0.34 0.00 0.00 178.44 178.23 3k9r h VAL 64 N -0.11 0.42 -0.11 1.05 2.07 -1.88 0.22 116.25 117.92 3k9r h VAL 64 Ca 0.09 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.61 3k9r h VAL 64 Cb 0.35 0.42 -0.00 0.00 -1.52 0.00 0.00 31.29 30.54 3k9r h VAL 64 CO -0.59 0.00 0.05 0.44 0.02 0.00 0.00 177.57 177.50 3k9r h ASP 65 N -0.29 0.14 -0.48 0.57 3.32 -1.85 -0.08 116.42 117.76 3k9r h ASP 65 Ca 0.10 -0.11 -0.02 0.00 0.02 0.00 0.00 57.03 57.02 3k9r h ASP 65 Cb 0.45 -0.04 -0.02 0.00 0.22 0.00 0.00 39.33 39.94 3k9r h ASP 65 CO -0.31 0.21 0.22 -0.09 -1.72 0.00 0.00 179.24 177.55 3k9r h ARG 66 N 0.06 0.69 -0.26 3.56 2.43 -0.66 -1.74 114.38 118.46 3k9r h ARG 66 Ca 0.04 -0.11 -0.05 0.00 -0.81 0.00 0.00 59.98 59.05 3k9r h ARG 66 Cb 0.11 -0.12 -0.01 0.00 -0.42 0.00 0.00 29.97 29.53 3k9r h ARG 66 CO -0.00 0.59 -0.03 0.00 -1.51 0.00 0.00 179.97 179.01 3k9r h ALA 67 N 1.07 0.35 -0.57 2.80 0.00 -0.52 -2.45 119.26 119.93 3k9r h ALA 67 Ca 0.16 -0.25 -0.00 0.00 0.00 0.00 0.00 54.91 54.82 3k9r h ALA 67 Cb 0.13 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 17.80 3k9r h ALA 67 CO -0.02 0.12 0.34 0.77 0.00 0.00 0.00 179.25 180.46 3k9r h SER 68 N 0.23 0.68 1.52 0.00 0.02 -0.90 -0.70 113.55 114.40 3k9r h SER 68 Ca 0.07 -0.04 -0.08 0.00 -0.84 0.00 0.00 61.79 60.91 3k9r h SER 68 Cb 0.48 -0.17 -0.01 0.00 0.14 0.00 0.00 62.40 62.84 3k9r h SER 68 CO 0.02 0.53 -0.50 0.77 -1.14 0.00 0.00 176.83 176.52 3k9r h SER 69 N 0.79 0.00 0.00 3.07 4.64 -1.27 -3.37 113.55 117.40 3k9r h SER 69 Ca 0.21 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.53 3k9r h SER 69 Cb -0.02 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.07 3k9r h SER 69 CO -0.04 0.34 -0.98 -1.54 -0.87 0.00 0.00 176.83 173.74 3k9r n SER 70 N -3.12 1.08 -4.36 4.97 3.41 -0.93 -5.04 113.62 109.63 3k9r n SER 70 Ca 0.01 -0.52 -0.19 0.00 -0.26 0.00 0.00 58.87 57.92 3k9r n SER 70 Cb 0.68 1.22 -0.10 0.00 -0.26 0.00 0.00 64.21 65.75 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 -3.10 2.46 0.24 1.04 1.02 -0.29 -5.08 118.68 114.97 3k9r s LEU 71 Ca 0.01 -1.12 -0.14 0.00 0.02 0.00 0.00 54.13 52.90 3k9r s LEU 71 Cb 0.10 -0.54 -0.08 0.00 0.02 0.00 0.00 46.19 45.68 3k9r s LEU 71 CO 0.55 -0.32 0.64 -1.83 0.02 0.00 0.00 176.35 175.42 3k9r s GLU 72 N -3.73 4.00 0.66 1.70 1.03 -1.26 -4.73 118.70 116.37 3k9r s GLU 72 Ca 0.25 0.57 0.40 0.00 0.03 0.00 0.00 54.97 56.23 3k9r s GLU 72 Cb 0.02 -2.70 2.19 0.00 -0.80 0.00 0.00 34.13 32.84 3k9r s GLU 72 CO 0.08 0.32 2.23 0.87 -1.33 0.00 0.00 175.26 177.43 3k9r h LYS 73 N 2.88 0.00 -0.01 -4.83 1.79 -1.93 -1.60 116.57 112.87 3k9r h LYS 73 Ca -0.48 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 57.99 3k9r h LYS 73 Cb 1.18 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.83 3k9r h LYS 73 CO 0.66 0.00 -0.28 -1.13 -1.08 0.00 0.00 179.45 177.63 3k9r n SER 74 N -3.01 0.81 -4.68 0.86 3.41 -1.26 -1.00 113.62 108.76 3k9r n SER 74 Ca -0.03 -0.68 -0.45 0.00 -0.26 0.00 0.00 58.87 57.45 3k9r n SER 74 Cb 0.16 0.11 -0.03 0.00 -0.26 0.00 0.00 64.21 64.19 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 -0.89 2.16 -2.20 4.33 3.00 -0.61 -4.60 116.66 117.85 3k9r n ARG 75 Ca 0.11 0.77 -0.41 0.00 -0.00 0.00 0.00 57.85 58.33 3k9r n ARG 75 Cb 0.33 -2.50 -0.03 0.00 0.00 0.00 0.00 32.46 30.26 3k9r n ARG 75 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.63 177.97 3k9r s ASP 76 N 0.66 5.80 -0.12 6.15 2.15 -1.23 -4.25 116.67 125.83 3k9r s ASP 76 Ca 0.74 0.50 -0.04 0.00 0.43 0.00 0.00 52.55 54.18 3k9r s ASP 76 Cb -0.65 -2.54 -0.03 0.00 -0.30 0.00 0.00 42.92 39.40 3k9r s ASP 76 CO 0.43 -1.93 0.03 -0.63 -0.17 0.00 0.00 175.17 172.89 3k9r s ILE 77 N 7.22 4.50 -0.14 4.11 1.01 0.91 -0.84 121.20 137.97 3k9r s ILE 77 Ca 0.63 -0.16 0.02 0.00 0.00 0.00 0.00 60.65 61.14 3k9r s ILE 77 Cb -0.14 -2.95 0.01 0.00 0.01 0.00 0.00 42.46 39.39 3k9r s ILE 77 CO 0.25 0.55 -0.22 -0.31 0.00 0.00 0.00 174.94 175.22 3k9r s TYR 78 N -0.40 2.66 0.10 3.97 2.02 0.02 -0.32 117.35 125.41 3k9r s TYR 78 Ca 0.08 -1.27 0.10 0.00 -0.37 0.00 0.00 57.07 55.61 3k9r s TYR 78 Cb -0.12 -1.81 -0.04 0.00 -0.40 0.00 0.00 41.96 39.60 3k9r s TYR 78 CO 0.02 -0.57 -0.24 0.08 -1.57 0.00 0.00 175.55 173.28 3k9r s VAL 79 N 0.74 2.45 -0.18 0.71 1.01 -0.01 0.17 120.40 125.29 3k9r s VAL 79 Ca -0.09 -1.57 -0.15 0.00 0.00 0.00 0.00 61.98 60.18 3k9r s VAL 79 Cb -0.16 -2.07 0.05 0.00 0.00 0.00 0.00 36.38 34.20 3k9r s VAL 79 CO -0.00 0.17 0.46 -0.72 0.00 0.00 0.00 175.10 175.01 3k9r s TYR 80 N -1.03 -0.55 0.00 5.22 -0.85 -0.85 -0.99 117.35 118.31 3k9r s TYR 80 Ca 0.15 1.29 0.00 0.00 -0.52 0.00 0.00 57.07 57.98 3k9r s TYR 80 Cb -0.10 0.21 0.00 0.00 0.38 0.00 0.00 41.96 42.45 3k9r s TYR 80 CO 0.06 -0.28 0.00 0.41 -1.52 0.00 0.00 175.55 174.23 3k9r n GLY 81 N 3.20 6.21 3.38 5.49 0.00 -1.26 -1.73 105.19 120.47 3k9r n GLY 81 Ca -0.16 -1.65 -0.46 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 s ALA 82 N -2.00 3.95 0.00 4.61 0.00 -1.26 -4.69 121.76 122.37 3k9r s ALA 82 Ca 0.00 -3.23 0.00 0.00 0.00 0.00 0.00 51.96 48.73 3k9r s ALA 82 Cb 0.00 -3.73 0.00 0.00 0.00 0.00 0.00 23.12 19.39 3k9r s ALA 82 CO 0.00 -2.51 0.00 0.41 0.00 0.00 0.00 175.76 173.66 3k9r n GLY 83 N 4.27 2.49 0.30 0.00 0.00 -1.26 -4.49 105.19 106.50 3k9r n GLY 83 Ca 0.20 -1.64 0.13 0.00 0.00 0.00 0.00 46.02 44.71 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 0.00 0.00 -0.40 1.61 3.32 -1.96 -2.10 116.42 116.89 3k9r h ASP 84 Ca 0.00 0.00 -0.15 0.00 0.02 0.00 0.00 57.03 56.90 3k9r h ASP 84 Cb 0.00 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 39.54 3k9r h ASP 84 CO 0.00 0.00 -0.34 -0.08 -1.72 0.00 0.00 179.24 177.10 3k9r h GLU 85 N 0.00 0.95 -0.29 3.56 4.81 -1.99 0.28 114.58 121.90 3k9r h GLU 85 Ca 0.06 -0.47 -0.14 0.00 -0.13 0.00 0.00 59.36 58.67 3k9r h GLU 85 Cb 0.25 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.62 3k9r h GLU 85 CO -0.00 1.13 -0.39 0.37 -0.73 0.00 0.00 179.01 179.39 3k9r h GLN 86 N 0.78 0.69 0.62 1.92 4.15 -1.63 -0.64 115.11 121.00 3k9r h GLN 86 Ca 0.07 -0.35 -0.03 0.00 0.77 0.00 0.00 58.65 59.12 3k9r h GLN 86 Cb 0.93 0.01 0.01 0.00 0.21 0.00 0.00 27.48 28.63 3k9r h GLN 86 CO 0.09 0.96 -0.30 1.15 -1.93 0.00 0.00 178.83 178.80 3k9r h THR 87 N 0.57 0.36 -0.74 2.39 2.02 -1.27 -0.90 112.91 115.34 3k9r h THR 87 Ca 0.05 -0.13 0.11 0.00 0.77 0.00 0.00 66.41 67.21 3k9r h THR 87 Cb 0.92 0.40 -0.05 0.00 -1.74 0.00 0.00 68.15 67.68 3k9r h THR 87 CO 0.08 0.02 0.49 0.77 0.37 0.00 0.00 175.52 177.25 3k9r h SER 88 N -0.92 0.52 -0.59 4.18 4.64 -0.89 -0.50 113.55 120.00 3k9r h SER 88 Ca -0.09 0.02 -0.08 0.00 -0.47 0.00 0.00 61.79 61.17 3k9r h SER 88 Cb 0.67 -0.09 -0.02 0.00 -0.31 0.00 0.00 62.40 62.64 3k9r h SER 88 CO 0.14 0.30 0.05 -0.61 -0.87 0.00 0.00 176.83 175.84 3k9r h GLN 89 N 0.58 1.03 -0.21 4.77 4.15 -0.78 -2.03 115.11 122.61 3k9r h GLN 89 Ca 0.35 -0.30 -0.03 0.00 0.77 0.00 0.00 58.65 59.44 3k9r h GLN 89 Cb 0.56 -0.11 -0.01 0.00 0.21 0.00 0.00 27.48 28.14 3k9r h GLN 89 CO -0.12 0.98 0.02 0.00 -1.93 0.00 0.00 178.83 177.78 3k9r h ALA 90 N 1.08 0.29 -0.59 3.38 0.00 0.30 -1.43 119.26 122.29 3k9r h ALA 90 Ca 0.18 -0.19 0.06 0.00 0.00 0.00 0.00 54.91 54.96 3k9r h ALA 90 Cb 0.49 -0.08 -0.05 0.00 0.00 0.00 0.00 17.79 18.15 3k9r h ALA 90 CO 0.02 -0.03 0.31 0.28 0.00 0.00 0.00 179.25 179.83 3k9r h VAL 91 N 0.15 0.94 -0.15 0.00 2.07 -1.13 -1.70 116.25 116.43 3k9r h VAL 91 Ca 0.06 -0.20 -0.12 0.00 0.82 0.00 0.00 66.70 67.26 3k9r h VAL 91 Cb 0.34 0.31 -0.01 0.00 -1.52 0.00 0.00 31.29 30.42 3k9r h VAL 91 CO 0.01 0.10 -0.44 0.78 0.02 0.00 0.00 177.57 178.04 3k9r h ASN 92 N 0.57 0.38 -0.78 0.57 2.35 -1.24 -0.91 115.58 116.53 3k9r h ASN 92 Ca 0.27 -0.17 -0.04 0.00 -0.55 0.00 0.00 56.30 55.80 3k9r h ASN 92 Cb 0.19 -0.11 -0.04 0.00 0.05 0.00 0.00 38.32 38.42 3k9r h ASN 92 CO -0.19 0.78 0.33 -0.07 -1.65 0.00 0.00 177.43 176.63 3k9r h LEU 93 N 0.29 1.07 -0.11 1.61 3.38 -0.63 0.49 115.31 121.41 3k9r h LEU 93 Ca 0.02 -0.16 -0.10 0.00 0.09 0.00 0.00 57.88 57.74 3k9r h LEU 93 Cb 0.90 -0.28 0.00 0.00 0.09 0.00 0.00 40.66 41.38 3k9r h LEU 93 CO 0.07 0.93 -0.30 -0.07 0.09 0.00 0.00 178.44 179.17 3k9r h LEU 94 N 1.14 0.46 -0.95 1.67 3.38 -1.14 -2.95 115.31 116.92 3k9r h LEU 94 Ca 0.26 -0.59 -0.03 0.00 0.09 0.00 0.00 57.88 57.61 3k9r h LEU 94 Cb 0.19 -0.13 -0.04 0.00 0.09 0.00 0.00 40.66 40.77 3k9r h LEU 94 CO -0.02 0.97 0.36 0.03 0.09 0.00 0.00 178.44 179.87 3k9r h ARG 95 N -0.02 1.11 0.00 1.13 3.08 -1.02 -0.65 114.38 118.01 3k9r h ARG 95 Ca -0.01 -0.16 0.00 0.00 0.07 0.00 0.00 59.98 59.88 3k9r h ARG 95 Cb 0.91 -0.20 0.00 0.00 0.08 0.00 0.00 29.97 30.76 3k9r h ARG 95 CO 0.07 0.86 0.00 0.66 -1.07 0.00 0.00 179.97 180.49 3k9r h SER 96 N 1.10 0.00 0.14 7.04 4.64 -0.93 -0.57 113.55 124.97 3k9r h SER 96 Ca 0.27 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.59 3k9r h SER 96 Cb 0.12 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.21 3k9r h SER 96 CO -0.03 0.00 -0.21 0.00 -0.87 0.00 0.00 176.83 175.72 3k9r n ALA 97 N -1.90 2.98 0.00 5.18 0.00 -0.32 -4.93 120.51 121.51 3k9r n ALA 97 Ca 0.01 -0.45 0.00 0.00 0.00 0.00 0.00 53.44 52.99 3k9r n ALA 97 Cb 0.22 -1.09 0.00 0.00 0.00 0.00 0.00 19.45 18.58 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 1.31 0.61 3.70 0.00 0.00 -0.22 -5.06 105.19 105.53 3k9r n GLY 98 Ca 0.14 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.74 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 2.51 0.07 1.61 0.08 -0.76 -4.90 117.98 114.59 3k9r s PHE 99 Ca 0.00 0.22 0.09 0.00 0.12 0.00 0.00 56.93 57.35 3k9r s PHE 99 Cb 0.00 -4.10 -0.16 0.00 -0.57 0.00 0.00 43.02 38.19 3k9r s PHE 99 CO 0.00 -4.36 1.31 0.93 -0.10 0.00 0.00 175.22 172.99 3k9r h GLU 100 N 7.84 0.00 -2.78 0.44 5.08 -1.39 -3.40 114.58 120.38 3k9r h GLU 100 Ca -0.44 0.00 -0.58 0.00 -1.00 0.00 0.00 59.36 57.34 3k9r h GLU 100 Cb 1.21 0.00 -0.39 0.00 0.50 0.00 0.00 28.75 30.06 3k9r h GLU 100 CO 0.94 0.90 -0.81 -1.01 -1.00 0.00 0.00 179.01 178.04 3k9r s HIS 101 N -2.76 0.94 -0.08 4.33 3.76 -1.26 -5.07 115.29 115.15 3k9r s HIS 101 Ca 0.02 -1.63 0.03 0.00 -0.15 0.00 0.00 55.06 53.32 3k9r s HIS 101 Cb 0.10 -1.15 0.01 0.00 1.11 0.00 0.00 32.58 32.65 3k9r s HIS 101 CO 0.81 -0.83 -0.16 0.08 -0.85 0.00 0.00 174.74 173.79 3k9r s VAL 102 N 1.19 1.44 0.03 -0.90 1.01 -1.26 -0.07 120.40 121.84 3k9r s VAL 102 Ca 0.15 -0.65 0.06 0.00 0.00 0.00 0.00 61.98 61.55 3k9r s VAL 102 Cb -0.21 -1.29 -0.02 0.00 0.00 0.00 0.00 36.38 34.86 3k9r s VAL 102 CO -0.09 0.42 -0.18 -0.44 0.00 0.00 0.00 175.10 174.82 3k9r s SER 103 N 0.63 2.16 0.15 3.32 0.01 0.57 -4.98 113.70 115.55 3k9r s SER 103 Ca -0.15 -0.45 -0.21 0.00 1.31 0.00 0.00 55.95 56.46 3k9r s SER 103 Cb -0.16 -0.19 -0.08 0.00 0.21 0.00 0.00 66.02 65.80 3k9r s SER 103 CO 0.04 0.14 0.67 -1.61 0.41 0.00 0.00 173.24 172.90 3k9r s GLU 104 N -0.95 4.29 -1.09 12.44 2.02 -1.26 -0.83 118.70 133.32 3k9r s GLU 104 Ca 0.06 0.87 -0.10 0.00 0.02 0.00 0.00 54.97 55.82 3k9r s GLU 104 Cb -0.08 -3.11 0.27 0.00 0.10 0.00 0.00 34.13 31.32 3k9r s GLU 104 CO 0.01 0.53 1.08 -0.51 0.02 0.00 0.00 175.26 176.39 3k9r s LEU 105 N -1.46 6.38 0.21 1.80 1.43 -0.16 -4.87 118.68 122.01 3k9r s LEU 105 Ca 0.36 -3.50 -0.31 0.00 -1.03 0.00 0.00 54.13 49.65 3k9r s LEU 105 Cb -0.19 -2.21 -0.15 0.00 0.03 0.00 0.00 46.19 43.67 3k9r s LEU 105 CO 0.22 -0.32 1.17 2.29 0.23 0.00 0.00 176.35 179.94 3k9r n LYS 106 N 2.86 1.37 -0.71 1.70 2.85 -1.26 -0.60 118.16 124.38 3k9r n LYS 106 Ca 0.23 0.49 0.00 0.00 -1.05 0.00 0.00 58.31 57.98 3k9r n LYS 106 Cb 0.40 -1.98 0.00 0.00 -0.65 0.00 0.00 35.03 32.80 3k9r n LYS 106 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 177.40 177.76 3k9r n GLY 107 N 1.85 1.21 7.00 2.58 0.00 -1.26 -4.70 105.19 111.87 3k9r n GLY 107 Ca 0.13 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.15 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 1.57 0.36 -0.02 0.00 0.23 -1.40 105.19 103.93 3k9r n GLY 108 Ca 0.00 -0.32 0.06 0.00 0.00 0.00 0.00 46.02 45.76 3k9r n GLY 108 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 3k9r h LEU 109 N 0.00 0.84 0.52 0.99 3.38 -1.86 -1.23 115.31 117.94 3k9r h LEU 109 Ca 0.00 0.01 -0.02 0.00 0.09 0.00 0.00 57.88 57.96 3k9r h LEU 109 Cb 0.00 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 40.59 3k9r h LEU 109 CO 0.00 0.52 -0.29 0.00 0.09 0.00 0.00 178.44 178.75 3k9r h ALA 110 N 1.54 -0.76 -0.81 1.53 0.00 -1.90 -0.35 119.26 118.51 3k9r h ALA 110 Ca 0.40 -0.16 0.04 0.00 0.00 0.00 0.00 54.91 55.19 3k9r h ALA 110 Cb 0.31 0.34 -0.05 0.00 0.00 0.00 0.00 17.79 18.39 3k9r h ALA 110 CO -0.16 -0.94 0.53 0.00 0.00 0.00 0.00 179.25 178.69 3k9r h ALA 111 N -0.31 1.52 0.06 0.00 0.00 -0.92 0.46 119.26 120.07 3k9r h ALA 111 Ca -0.06 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 54.80 3k9r h ALA 111 Cb 0.61 -0.28 0.00 0.00 0.00 0.00 0.00 17.79 18.12 3k9r h ALA 111 CO 0.09 0.40 -0.03 2.35 0.00 0.00 0.00 179.25 182.06 3k9r h TRP 112 N 0.99 -0.08 0.00 0.00 2.91 -0.91 -2.60 115.95 116.26 3k9r h TRP 112 Ca 0.32 -0.00 -0.04 0.00 1.13 0.00 0.00 58.89 60.30 3k9r h TRP 112 Cb 0.05 0.03 -0.01 0.00 -0.51 0.00 0.00 29.16 28.72 3k9r h TRP 112 CO -0.00 0.14 -0.20 0.87 -1.03 0.00 0.00 178.44 178.22 3k9r h LYS 113 N -0.29 0.00 -0.95 2.65 1.57 -0.77 0.36 116.57 119.14 3k9r h LYS 113 Ca -0.01 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 3k9r h LYS 113 Cb 0.25 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 32.52 3k9r h LYS 113 CO 0.01 0.20 0.61 0.00 -0.57 0.00 0.00 179.45 179.70 3k9r h ALA 114 N 1.80 1.28 -0.53 3.86 0.00 -0.52 -2.10 119.26 123.05 3k9r h ALA 114 Ca -0.00 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.83 3k9r h ALA 114 Cb 0.49 -0.39 0.00 0.00 0.00 0.00 0.00 17.79 17.89 3k9r h ALA 114 CO 0.03 0.65 0.00 0.44 0.00 0.00 0.00 179.25 180.36 3k9r n ILE 115 N -4.37 1.19 -0.82 0.00 -5.35 -1.08 -4.90 119.36 104.03 3k9r n ILE 115 Ca 0.11 -0.86 0.00 0.00 -0.27 0.00 0.00 62.75 61.73 3k9r n ILE 115 Cb 0.03 0.16 0.00 0.00 -1.74 0.00 0.00 39.64 38.09 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 1.12 0.55 3.72 3.28 0.00 -0.79 -5.01 105.19 108.06 3k9r n GLY 116 Ca 0.20 -0.43 -0.42 0.00 0.00 0.00 0.00 46.02 45.37 3k9r n GLY 116 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3k9r n GLY 117 N -2.82 1.38 3.77 -0.02 0.00 0.09 -4.93 105.19 102.66 3k9r n GLY 117 Ca 0.00 0.56 -0.38 0.00 0.00 0.00 0.00 46.02 46.19 3k9r n GLY 117 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 3k9r s PRO 118 N 0.40 3.90 0.31 1.61 0.04 -1.26 -4.49 135.00 135.52 3k9r s PRO 118 Ca 0.71 1.95 0.03 0.00 0.04 0.00 0.00 61.00 63.73 3k9r s PRO 118 Cb -0.53 -2.62 -0.05 0.00 0.04 0.00 0.00 34.50 31.35 3k9r s PRO 118 CO 0.40 -0.48 0.10 0.95 0.04 0.00 0.00 177.00 178.01 3k9r s THR 119 N -1.38 0.73 0.19 1.26 -4.23 -1.26 -4.64 115.64 106.30 3k9r s THR 119 Ca 0.59 -2.00 -0.23 0.00 -1.18 0.00 0.00 61.69 58.87 3k9r s THR 119 Cb -0.33 -2.62 0.05 0.00 1.34 0.00 0.00 72.50 70.94 3k9r s THR 119 CO 0.42 0.00 0.78 -1.83 -0.54 0.00 0.00 174.62 173.45 3k9r s GLU 120 N -3.90 1.43 0.00 3.99 -1.05 0.47 -4.99 118.70 114.66 3k9r s GLU 120 Ca 0.35 -0.73 0.00 0.00 -0.15 0.00 0.00 54.97 54.44 3k9r s GLU 120 Cb 0.07 0.53 0.00 0.00 -0.44 0.00 0.00 34.13 34.28 3k9r s GLU 120 CO 0.15 -0.65 0.00 1.47 0.95 0.00 0.00 175.26 177.18