#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2k1r n GLY 2 N 0.00 -2.06 3.23 -5.12 0.00 -1.26 -5.07 105.19 94.91 2k1r n GLY 2 Ca 0.00 -1.52 -0.13 0.00 0.00 0.00 0.00 46.02 44.37 2k1r n GLY 2 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2k1r s VAL 3 N -1.08 0.04 -0.11 1.61 -7.23 -1.26 -4.44 120.40 107.93 2k1r s VAL 3 Ca 0.03 -0.37 0.02 0.00 -1.81 0.00 0.00 61.98 59.85 2k1r s VAL 3 Cb -0.00 -0.57 0.01 0.00 0.56 0.00 0.00 36.38 36.38 2k1r s VAL 3 CO 0.02 -0.20 -0.17 0.20 -0.31 0.00 0.00 175.10 174.64 2k1r s ASN 4 N -0.96 2.53 0.04 4.85 0.02 -0.67 -4.98 114.94 115.77 2k1r s ASN 4 Ca -0.10 -0.45 -0.19 0.00 -1.02 0.00 0.00 52.86 51.09 2k1r s ASN 4 Cb -0.05 -1.14 -0.06 0.00 0.02 0.00 0.00 41.25 40.02 2k1r s ASN 4 CO 0.03 0.03 0.55 -0.55 0.02 0.00 0.00 177.10 177.19 2k1r s SER 5 N 0.90 7.01 0.09 -1.22 0.15 -1.26 -1.43 113.70 117.93 2k1r s SER 5 Ca -0.08 1.19 -0.17 0.00 0.70 0.00 0.00 55.95 57.59 2k1r s SER 5 Cb -0.15 -2.35 0.04 0.00 -1.71 0.00 0.00 66.02 61.85 2k1r s SER 5 CO -0.01 0.24 0.41 0.54 1.20 0.00 0.00 173.24 175.62 2k1r s VAL 6 N -0.87 0.06 0.00 4.45 0.11 0.17 -5.00 120.40 119.32 2k1r s VAL 6 Ca 0.29 -0.51 0.03 0.00 -2.93 0.00 0.00 61.98 58.85 2k1r s VAL 6 Cb -0.19 -1.06 -0.01 0.00 -1.53 0.00 0.00 36.38 33.59 2k1r s VAL 6 CO 0.18 -0.28 -0.10 -0.89 -3.33 0.00 0.00 175.10 170.67 2k1r s THR 7 N -3.16 0.78 -0.16 5.04 2.01 -1.26 -0.87 115.64 118.01 2k1r s THR 7 Ca -0.01 -0.55 0.00 0.00 0.31 0.00 0.00 61.69 61.44 2k1r s THR 7 Cb 0.01 -0.68 0.03 0.00 0.01 0.00 0.00 72.50 71.87 2k1r s THR 7 CO -0.07 0.12 -0.12 -0.63 -0.69 0.00 0.00 174.62 173.23 2k1r s ILE 8 N -0.42 1.52 -0.58 1.82 1.01 0.45 -0.86 121.20 124.15 2k1r s ILE 8 Ca 0.02 -0.73 -0.26 0.00 0.00 0.00 0.00 60.65 59.68 2k1r s ILE 8 Cb -0.05 -1.51 -0.07 0.00 0.01 0.00 0.00 42.46 40.84 2k1r s ILE 8 CO -0.00 0.33 2.27 -0.44 0.00 0.00 0.00 174.94 177.11 2k1r s SER 9 N 1.48 4.56 -1.29 3.58 0.01 0.67 -0.44 113.70 122.27 2k1r s SER 9 Ca 0.03 0.69 -0.08 0.00 1.31 0.00 0.00 55.95 57.90 2k1r s SER 9 Cb -0.14 -2.52 0.15 0.00 0.21 0.00 0.00 66.02 63.73 2k1r s SER 9 CO -0.10 -2.92 2.04 0.55 0.41 0.00 0.00 173.24 173.23 2k1r n VAL 10 N 7.94 4.68 0.30 3.43 3.14 -0.43 -0.75 118.33 136.64 2k1r n VAL 10 Ca 0.35 -4.42 0.16 0.00 -2.96 0.00 0.00 64.34 57.48 2k1r n VAL 10 Cb 0.52 -2.25 0.82 0.00 -1.06 0.00 0.00 33.84 31.87 2k1r n VAL 10 CO 0.00 0.00 0.00 -0.33 -6.46 0.00 0.00 176.83 170.04 2k1r h GLU 11 N 5.34 0.00 -0.25 1.45 5.08 -1.39 -1.52 114.58 123.29 2k1r h GLU 11 Ca 0.49 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.85 2k1r h GLU 11 Cb 0.52 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.77 2k1r h GLU 11 CO 1.57 0.00 0.00 0.41 -1.00 0.00 0.00 179.01 179.99 2k1r n GLY 12 N -1.26 1.26 3.40 -3.84 0.00 -1.03 -4.94 105.19 98.79 2k1r n GLY 12 Ca -0.01 -0.67 -0.33 0.00 0.00 0.00 0.00 46.02 45.02 2k1r n GLY 12 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 2k1r s MET 13 N -1.69 2.80 0.00 1.61 -2.45 -0.57 -4.69 119.30 114.31 2k1r s MET 13 Ca 0.35 -0.73 0.00 0.00 -1.25 0.00 0.00 55.69 54.06 2k1r s MET 13 Cb 0.21 -2.42 0.00 0.00 1.25 0.00 0.00 34.83 33.87 2k1r s MET 13 CO 0.31 0.45 0.06 -2.37 1.05 0.00 0.00 175.02 174.52 2k1r n THR 14 N 2.82 0.00 -3.28 10.11 5.66 -1.26 -4.64 114.28 123.69 2k1r n THR 14 Ca -0.17 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 60.83 2k1r n THR 14 Cb 0.52 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.30 2k1r n THR 14 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 2k1r n ASN 16 N -1.56 0.02 -0.28 0.00 3.02 -1.26 -3.47 115.26 111.74 2k1r n ASN 16 Ca 0.00 0.01 0.06 0.00 -0.03 0.00 0.00 54.58 54.62 2k1r n ASN 16 Cb 0.00 1.33 -0.01 0.00 -0.61 0.00 0.00 39.78 40.50 2k1r n ASN 16 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 2k1r n SER 17 N -2.58 1.36 0.14 6.41 7.64 -1.26 -4.59 113.62 120.74 2k1r n SER 17 Ca -0.22 -1.18 -0.14 0.00 1.01 0.00 0.00 58.87 58.34 2k1r n SER 17 Cb 0.94 0.50 -0.08 0.00 -1.01 0.00 0.00 64.21 64.56 2k1r n SER 17 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2k1r h VAL 19 N -0.31 0.34 -0.33 0.00 -1.51 -1.81 -1.87 116.25 110.76 2k1r h VAL 19 Ca -0.03 0.00 0.03 0.00 -1.23 0.00 0.00 66.70 65.47 2k1r h VAL 19 Cb 0.24 0.34 -0.02 0.00 -2.13 0.00 0.00 31.29 29.72 2k1r h VAL 19 CO 0.05 0.00 0.22 -0.25 -1.23 0.00 0.00 177.57 176.36 2k1r h TRP 20 N -0.04 0.31 0.08 5.19 7.01 -1.77 -2.69 115.95 124.04 2k1r h TRP 20 Ca 0.28 0.01 0.01 0.00 2.11 0.00 0.00 58.89 61.29 2k1r h TRP 20 Cb 0.47 -0.11 -0.01 0.00 -2.10 0.00 0.00 29.16 27.42 2k1r h TRP 20 CO -0.52 0.19 -0.10 1.15 -2.79 0.00 0.00 178.44 176.36 2k1r h THR 21 N 0.33 0.77 -0.69 2.65 2.02 -1.06 -2.23 112.91 114.70 2k1r h THR 21 Ca 0.13 0.00 0.04 0.00 0.77 0.00 0.00 66.41 67.35 2k1r h THR 21 Cb 0.13 0.77 -0.05 0.00 -1.74 0.00 0.00 68.15 67.27 2k1r h THR 21 CO -0.03 0.00 0.41 0.40 0.37 0.00 0.00 175.52 176.68 2k1r h ILE 22 N -0.21 1.05 -0.24 3.11 5.03 -1.51 -0.93 117.51 123.81 2k1r h ILE 22 Ca 0.01 -0.27 -0.02 0.00 -0.12 0.00 0.00 64.86 64.46 2k1r h ILE 22 Cb 0.21 0.19 -0.01 0.00 -3.03 0.00 0.00 36.82 34.18 2k1r h ILE 22 CO -0.04 0.15 0.07 -0.08 -0.68 0.00 0.00 178.15 177.57 2k1r h GLU 23 N 0.79 0.33 0.06 2.37 4.81 -1.41 0.77 114.58 122.30 2k1r h GLU 23 Ca 0.29 -0.04 -0.17 0.00 -0.13 0.00 0.00 59.36 59.31 2k1r h GLU 23 Cb 0.08 -0.06 0.02 0.00 0.63 0.00 0.00 28.75 29.41 2k1r h GLU 23 CO -0.13 0.30 -0.71 1.96 -0.73 0.00 0.00 179.01 179.69 2k1r h GLN 24 N 0.33 0.38 -0.13 1.92 1.08 -0.85 -3.21 115.11 114.64 2k1r h GLN 24 Ca 0.08 -0.49 -0.17 0.00 -1.45 0.00 0.00 58.65 56.63 2k1r h GLN 24 Cb 0.11 0.16 0.01 0.00 -0.05 0.00 0.00 27.48 27.70 2k1r h GLN 24 CO -0.01 1.17 -0.57 1.96 -0.95 0.00 0.00 178.83 180.44 2k1r h GLN 25 N -0.18 0.61 -0.09 1.46 1.08 -0.65 -3.13 115.11 114.21 2k1r h GLN 25 Ca -0.10 -0.49 -0.12 0.00 -1.45 0.00 0.00 58.65 56.49 2k1r h GLN 25 Cb 1.46 0.10 0.01 0.00 -0.05 0.00 0.00 27.48 28.99 2k1r h GLN 25 CO 0.14 1.11 -0.40 0.97 -0.95 0.00 0.00 178.83 179.69 2k1r h ILE 26 N 0.26 1.40 -1.07 2.54 2.10 -1.08 -3.32 117.51 118.33 2k1r h ILE 26 Ca -0.03 -1.77 0.31 0.00 1.08 0.00 0.00 64.86 64.45 2k1r h ILE 26 Cb 1.20 2.25 -0.05 0.00 -1.09 0.00 0.00 36.82 39.14 2k1r h ILE 26 CO 0.12 0.52 0.77 1.23 -1.08 0.00 0.00 178.15 179.70 2k1r h GLY 27 N -0.02 0.09 2.00 8.18 0.00 -1.63 0.11 103.07 111.81 2k1r h GLY 27 Ca -0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 47.33 47.26 2k1r h GLY 27 CO 0.08 -0.01 -0.11 1.70 0.00 0.00 0.00 176.54 178.20 2k1r h LYS 28 N 0.03 0.00 -5.22 4.80 1.63 -1.64 -3.38 116.57 112.79 2k1r h LYS 28 Ca 0.52 0.00 -0.65 0.00 -0.85 0.00 0.00 60.65 59.67 2k1r h LYS 28 Cb 2.01 0.00 -0.16 0.00 -0.60 0.00 0.00 32.23 33.48 2k1r h LYS 28 CO -0.03 0.11 0.41 0.08 -3.45 0.00 0.00 179.45 176.57 2k1r s VAL 29 N -3.64 4.48 0.58 2.00 1.01 0.37 -4.94 120.40 120.26 2k1r s VAL 29 Ca 0.01 -0.53 0.38 0.00 0.00 0.00 0.00 61.98 61.84 2k1r s VAL 29 Cb 0.09 -4.61 0.55 0.00 0.00 0.00 0.00 36.38 32.41 2k1r s VAL 29 CO 0.60 -1.34 1.56 -1.13 0.00 0.00 0.00 175.10 174.79 2k1r h ASN 30 N 9.44 0.00 0.37 3.32 -0.73 -1.82 -0.47 115.58 125.68 2k1r h ASN 30 Ca -0.29 0.00 0.00 0.00 1.87 0.00 0.00 56.30 57.88 2k1r h ASN 30 Cb 1.08 0.00 0.00 0.00 0.27 0.00 0.00 38.32 39.67 2k1r h ASN 30 CO 1.15 0.00 0.00 0.61 -0.37 0.00 0.00 177.43 178.82 2k1r n GLY 31 N -1.78 -0.96 3.67 1.57 0.00 -1.26 -4.72 105.19 101.71 2k1r n GLY 31 Ca 0.30 -0.10 -0.42 0.00 0.00 0.00 0.00 46.02 45.79 2k1r n GLY 31 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2k1r s VAL 32 N -2.52 3.89 -0.16 1.61 -7.23 -0.19 -0.48 120.40 115.32 2k1r s VAL 32 Ca 0.21 1.13 -0.15 0.00 -1.81 0.00 0.00 61.98 61.36 2k1r s VAL 32 Cb 0.14 -3.73 -0.23 0.00 0.56 0.00 0.00 36.38 33.13 2k1r s VAL 32 CO 0.32 -0.08 0.33 -0.74 -0.31 0.00 0.00 175.10 174.61 2k1r h HIS 33 N 8.62 0.25 -2.00 2.82 2.76 -1.10 -3.47 115.15 123.03 2k1r h HIS 33 Ca -0.34 -0.18 -0.00 0.00 -2.20 0.00 0.00 60.37 57.65 2k1r h HIS 33 Cb 1.15 -0.01 -0.24 0.00 1.55 0.00 0.00 27.41 29.86 2k1r h HIS 33 CO 0.82 1.61 -0.27 -1.58 -1.30 0.00 0.00 177.93 177.21 2k1r s HIS 34 N -2.45 -1.15 -0.14 5.26 2.46 -0.87 -4.99 115.29 113.41 2k1r s HIS 34 Ca -0.25 1.81 -0.10 0.00 0.47 0.00 0.00 55.06 56.99 2k1r s HIS 34 Cb 0.06 0.52 -0.05 0.00 -0.13 0.00 0.00 32.58 32.98 2k1r s HIS 34 CO 0.68 -0.65 0.20 -1.50 -2.47 0.00 0.00 174.74 171.01 2k1r s ILE 35 N 2.76 5.38 0.05 0.89 -1.16 -1.26 -1.83 121.20 126.02 2k1r s ILE 35 Ca 0.02 0.35 0.08 0.00 -0.51 0.00 0.00 60.65 60.59 2k1r s ILE 35 Cb -0.13 -3.51 -0.03 0.00 0.61 0.00 0.00 42.46 39.40 2k1r s ILE 35 CO -0.17 0.50 -0.24 -0.75 -2.81 0.00 0.00 174.94 171.48 2k1r s LYS 36 N -0.22 1.57 -0.02 3.50 2.20 0.20 -5.02 119.74 121.94 2k1r s LYS 36 Ca 0.14 -1.05 0.00 0.00 -0.36 0.00 0.00 55.97 54.70 2k1r s LYS 36 Cb -0.12 -1.73 0.03 0.00 -1.51 0.00 0.00 37.83 34.49 2k1r s LYS 36 CO 0.03 0.44 0.03 0.54 -0.36 0.00 0.00 175.35 176.03 2k1r s VAL 37 N -0.83 -0.04 -0.21 4.02 0.11 -1.26 -0.56 120.40 121.63 2k1r s VAL 37 Ca 0.10 0.19 0.01 0.00 -2.93 0.00 0.00 61.98 59.35 2k1r s VAL 37 Cb -0.09 -0.09 0.03 0.00 -1.53 0.00 0.00 36.38 34.70 2k1r s VAL 37 CO 0.02 0.09 -0.15 -0.55 -3.33 0.00 0.00 175.10 171.18 2k1r s SER 38 N 0.99 3.70 0.22 3.54 0.15 -0.07 -4.96 113.70 117.27 2k1r s SER 38 Ca -0.08 -0.85 0.06 0.00 0.70 0.00 0.00 55.95 55.78 2k1r s SER 38 Cb -0.12 -1.54 0.18 0.00 -1.71 0.00 0.00 66.02 62.83 2k1r s SER 38 CO -0.03 -0.07 1.51 0.17 1.20 0.00 0.00 173.24 176.03 2k1r h LEU 39 N 7.92 0.16 0.00 3.45 8.10 -1.89 -1.13 115.31 131.93 2k1r h LEU 39 Ca -0.37 -0.11 0.00 0.00 0.11 0.00 0.00 57.88 57.51 2k1r h LEU 39 Cb 1.11 -0.05 0.00 0.00 -0.44 0.00 0.00 40.66 41.28 2k1r h LEU 39 CO 0.59 0.82 -0.81 1.05 -4.11 0.00 0.00 178.44 175.97 2k1r h GLU 40 N 0.09 0.00 0.00 0.17 4.11 -1.92 -3.15 114.58 113.89 2k1r h GLU 40 Ca -0.02 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.41 2k1r h GLU 40 Cb 1.26 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.51 2k1r h GLU 40 CO 0.10 0.00 -0.58 0.93 0.07 0.00 0.00 179.01 179.53 2k1r h GLU 41 N 0.00 0.00 -4.19 1.06 5.08 -1.97 -3.48 114.58 111.08 2k1r h GLU 41 Ca 0.00 0.00 -0.39 0.00 -1.00 0.00 0.00 59.36 57.97 2k1r h GLU 41 Cb 0.92 0.00 0.02 0.00 0.50 0.00 0.00 28.75 30.18 2k1r h GLU 41 CO 0.00 0.00 -0.56 1.63 -1.00 0.00 0.00 179.01 179.08 2k1r n LYS 42 N -2.55 -3.70 -4.21 2.33 5.02 -0.46 -4.99 118.16 109.60 2k1r n LYS 42 Ca 0.02 0.85 -0.18 0.00 -2.02 0.00 0.00 58.31 56.99 2k1r n LYS 42 Cb 0.50 -5.63 -0.11 0.00 -0.02 0.00 0.00 35.03 29.77 2k1r n LYS 42 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 2k1r s ASN 43 N -2.49 1.85 -0.23 4.39 4.22 -1.02 -1.31 114.94 120.36 2k1r s ASN 43 Ca 0.22 -0.75 0.02 0.00 -2.14 0.00 0.00 52.86 50.20 2k1r s ASN 43 Cb -0.10 -0.06 0.05 0.00 1.28 0.00 0.00 41.25 42.42 2k1r s ASN 43 CO 0.27 -0.13 -0.12 0.00 -2.04 0.00 0.00 177.10 175.07 2k1r s ALA 44 N -1.90 2.32 -0.12 3.54 0.00 0.41 -0.89 121.76 125.12 2k1r s ALA 44 Ca 0.05 -1.48 0.00 0.00 0.00 0.00 0.00 51.96 50.53 2k1r s ALA 44 Cb -0.06 -1.42 -0.02 0.00 0.00 0.00 0.00 23.12 21.62 2k1r s ALA 44 CO 0.02 -0.94 -0.13 0.99 0.00 0.00 0.00 175.76 175.70 2k1r s THR 45 N 1.24 3.06 -0.16 0.00 2.01 0.27 -0.41 115.64 121.66 2k1r s THR 45 Ca -0.04 -0.66 -0.14 0.00 0.31 0.00 0.00 61.69 61.15 2k1r s THR 45 Cb -0.18 -2.28 0.04 0.00 0.01 0.00 0.00 72.50 70.10 2k1r s THR 45 CO -0.07 0.53 0.42 -0.51 -0.69 0.00 0.00 174.62 174.29 2k1r s ILE 46 N 0.28 -0.00 -0.17 1.82 2.07 -0.05 -0.63 121.20 124.51 2k1r s ILE 46 Ca -0.10 0.00 -0.09 0.00 -1.41 0.00 0.00 60.65 59.06 2k1r s ILE 46 Cb -0.16 -0.58 -0.05 0.00 0.13 0.00 0.00 42.46 41.81 2k1r s ILE 46 CO 0.05 0.00 0.12 -0.63 -1.91 0.00 0.00 174.94 172.58 2k1r s ILE 47 N 0.27 5.36 0.12 2.00 1.01 -0.76 -0.66 121.20 128.53 2k1r s ILE 47 Ca -0.00 0.17 0.06 0.00 0.00 0.00 0.00 60.65 60.87 2k1r s ILE 47 Cb -0.03 -3.40 -0.04 0.00 0.01 0.00 0.00 42.46 39.00 2k1r s ILE 47 CO 0.00 0.50 -0.15 -0.72 0.00 0.00 0.00 174.94 174.58 2k1r s TYR 48 N -0.11 1.42 -0.04 3.97 1.13 -0.52 -0.54 117.35 122.67 2k1r s TYR 48 Ca 0.10 -0.53 -0.24 0.00 -1.41 0.00 0.00 57.07 55.00 2k1r s TYR 48 Cb -0.11 -0.75 -0.04 0.00 -1.10 0.00 0.00 41.96 39.95 2k1r s TYR 48 CO 0.00 0.14 0.71 0.34 -2.51 0.00 0.00 175.55 174.24 2k1r s ASP 49 N -2.32 7.04 0.51 -0.18 -1.08 0.37 -1.66 116.67 119.34 2k1r s ASP 49 Ca 0.07 1.25 0.29 0.00 -0.52 0.00 0.00 52.55 53.65 2k1r s ASP 49 Cb -0.06 -2.42 1.25 0.00 -1.46 0.00 0.00 42.92 40.23 2k1r s ASP 49 CO 0.03 -0.07 1.95 1.55 0.52 0.00 0.00 175.17 179.15 2k1r h PRO 50 N 6.43 0.00 0.14 4.34 0.13 -1.82 -1.63 132.00 139.58 2k1r h PRO 50 Ca -0.42 0.00 -0.35 0.00 -0.87 0.00 0.00 66.00 64.36 2k1r h PRO 50 Cb 1.20 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.32 2k1r h PRO 50 CO 0.74 0.11 -1.84 0.87 -0.23 0.00 0.00 178.00 177.65 2k1r h LYS 51 N 0.00 0.29 0.00 0.86 1.57 -1.94 -3.40 116.57 113.95 2k1r h LYS 51 Ca -0.00 -0.50 0.00 0.00 -1.87 0.00 0.00 60.65 58.28 2k1r h LYS 51 Cb 0.56 0.19 0.00 0.00 0.08 0.00 0.00 32.23 33.05 2k1r h LYS 51 CO 0.01 1.19 -0.86 1.28 -0.57 0.00 0.00 179.45 180.50 2k1r n LEU 52 N -3.49 0.83 -4.15 2.94 4.77 -1.17 -4.99 117.00 111.76 2k1r n LEU 52 Ca -0.26 -0.33 -0.10 0.00 -0.03 0.00 0.00 56.01 55.29 2k1r n LEU 52 Cb 1.06 -0.08 -0.10 0.00 -2.33 0.00 0.00 43.42 41.97 2k1r n LEU 52 CO 0.47 0.20 -0.30 -1.10 -1.33 0.00 0.00 177.39 175.34 2k1r s GLN 53 N -3.01 0.92 0.05 3.23 -1.52 -0.62 -4.20 119.66 114.50 2k1r s GLN 53 Ca 0.09 -1.43 -0.09 0.00 -1.95 0.00 0.00 55.36 51.97 2k1r s GLN 53 Cb 0.16 0.24 0.00 0.00 -0.22 0.00 0.00 33.01 33.20 2k1r s GLN 53 CO 0.82 -0.26 0.19 0.95 -0.25 0.00 0.00 175.29 176.74 2k1r s THR 54 N -4.04 0.12 0.50 -0.19 -4.23 -1.26 -4.64 115.64 101.89 2k1r s THR 54 Ca 0.24 -0.97 0.19 0.00 -1.18 0.00 0.00 61.69 59.96 2k1r s THR 54 Cb 0.07 -1.01 0.25 0.00 1.34 0.00 0.00 72.50 73.16 2k1r s THR 54 CO 0.01 -0.54 2.10 1.55 -0.54 0.00 0.00 174.62 177.21 2k1r h PRO 55 N 3.31 0.00 -0.29 3.99 0.13 -1.99 -1.83 132.00 135.33 2k1r h PRO 55 Ca -0.33 0.00 -0.13 0.00 -0.87 0.00 0.00 66.00 64.68 2k1r h PRO 55 Cb 1.19 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.32 2k1r h PRO 55 CO 0.50 0.08 -0.33 0.87 -0.23 0.00 0.00 178.00 178.89 2k1r h LYS 56 N 0.00 0.73 0.00 0.86 1.79 -2.00 -2.51 116.57 115.44 2k1r h LYS 56 Ca -0.00 -0.40 -0.03 0.00 -2.18 0.00 0.00 60.65 58.04 2k1r h LYS 56 Cb 0.15 0.02 -0.00 0.00 -1.58 0.00 0.00 32.23 30.81 2k1r h LYS 56 CO 0.01 1.02 -0.13 1.15 -1.08 0.00 0.00 179.45 180.42 2k1r h THR 57 N 0.47 0.87 -0.04 -0.16 2.02 -1.79 -0.72 112.91 113.56 2k1r h THR 57 Ca 0.04 -0.48 -0.00 0.00 0.77 0.00 0.00 66.41 66.73 2k1r h THR 57 Cb 0.91 1.28 -0.00 0.00 -1.74 0.00 0.00 68.15 68.59 2k1r h THR 57 CO 0.08 0.13 0.00 -0.07 0.37 0.00 0.00 175.52 176.03 2k1r h LEU 58 N 0.00 0.06 -0.76 2.58 4.07 -1.26 -1.88 115.31 118.13 2k1r h LEU 58 Ca -0.00 -0.27 0.03 0.00 0.08 0.00 0.00 57.88 57.72 2k1r h LEU 58 Cb 0.27 -0.02 -0.05 0.00 1.08 0.00 0.00 40.66 41.95 2k1r h LEU 58 CO 0.02 0.32 0.48 1.56 -1.08 0.00 0.00 178.44 179.73 2k1r h GLN 59 N -0.20 0.91 0.00 1.13 4.20 -0.94 -2.68 115.11 117.54 2k1r h GLN 59 Ca 0.01 -0.05 -0.01 0.00 0.06 0.00 0.00 58.65 58.66 2k1r h GLN 59 Cb 0.28 -0.21 -0.00 0.00 0.30 0.00 0.00 27.48 27.85 2k1r h GLN 59 CO 0.00 0.60 -0.03 0.93 -0.67 0.00 0.00 178.83 179.66 2k1r h GLU 60 N 0.94 0.00 -0.03 1.46 5.08 -1.14 -2.19 114.58 118.69 2k1r h GLU 60 Ca 0.30 0.00 -0.12 0.00 -1.00 0.00 0.00 59.36 58.54 2k1r h GLU 60 Cb 0.00 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.24 2k1r h GLU 60 CO -0.11 0.03 -0.52 0.00 -1.00 0.00 0.00 179.01 177.42 2k1r h ALA 61 N 1.97 1.08 -0.18 3.43 0.00 -0.98 -3.10 119.26 121.47 2k1r h ALA 61 Ca -0.00 -0.48 -0.18 0.00 0.00 0.00 0.00 54.91 54.25 2k1r h ALA 61 Cb 0.52 -0.09 0.01 0.00 0.00 0.00 0.00 17.79 18.23 2k1r h ALA 61 CO 0.00 0.66 -0.61 0.82 0.00 0.00 0.00 179.25 180.12 2k1r h ILE 62 N 0.07 1.30 0.00 0.00 1.08 -1.34 -3.39 117.51 115.23 2k1r h ILE 62 Ca -0.00 -1.83 0.00 0.00 -0.39 0.00 0.00 64.86 62.64 2k1r h ILE 62 Cb 0.94 1.93 0.00 0.00 -3.07 0.00 0.00 36.82 36.62 2k1r h ILE 62 CO 0.07 0.58 0.00 -0.67 -0.69 0.00 0.00 178.15 177.44 2k1r n ASP 63 N -4.07 0.28 -0.09 1.72 2.03 -0.94 -3.66 116.55 111.83 2k1r n ASP 63 Ca -0.07 0.55 0.00 0.00 0.52 0.00 0.00 54.79 55.80 2k1r n ASP 63 Cb 0.66 -0.62 0.29 0.00 -0.72 0.00 0.00 41.12 40.72 2k1r n ASP 63 CO 0.00 0.00 0.00 -0.78 -1.92 0.00 0.00 177.20 174.50 2k1r h ASP 64 N 0.00 0.66 -0.36 1.67 3.58 -1.75 -2.35 116.42 117.87 2k1r h ASP 64 Ca 0.00 -0.07 -0.17 0.00 0.42 0.00 0.00 57.03 57.21 2k1r h ASP 64 Cb 0.42 -0.17 -0.10 0.00 1.72 0.00 0.00 39.33 41.20 2k1r h ASP 64 CO 0.00 0.58 -0.06 1.15 -2.88 0.00 0.00 179.24 178.03 2k1r n MET 65 N -4.36 1.93 -1.67 0.28 0.00 -1.24 -5.07 117.12 106.99 2k1r n MET 65 Ca 0.04 -3.15 -0.49 0.00 0.00 0.00 0.00 57.70 54.10 2k1r n MET 65 Cb 0.14 -1.83 -0.05 0.00 0.00 0.00 0.00 33.22 31.49 2k1r n MET 65 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 175.97 176.38 2k1r n GLY 66 N -1.08 1.40 3.00 3.17 0.00 -0.88 -5.04 105.19 105.75 2k1r n GLY 66 Ca 0.33 0.87 -0.24 0.00 0.00 0.00 0.00 46.02 46.98 2k1r n GLY 66 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 2k1r n PHE 67 N 6.88 -3.85 -3.82 1.61 3.72 -1.25 -4.98 117.46 115.77 2k1r n PHE 67 Ca 0.24 -0.88 -0.37 0.00 -0.05 0.00 0.00 57.45 56.39 2k1r n PHE 67 Cb 0.29 -0.90 -0.06 0.00 -0.94 0.00 0.00 39.48 37.87 2k1r n PHE 67 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 176.76 176.20 2k1r s ASP 68 N -4.38 6.37 -0.08 4.37 1.01 -1.26 -4.82 116.67 117.88 2k1r s ASP 68 Ca 0.60 0.44 -0.19 0.00 0.71 0.00 0.00 52.55 54.11 2k1r s ASP 68 Cb -0.04 -2.09 0.04 0.00 1.01 0.00 0.00 42.92 41.85 2k1r s ASP 68 CO 0.44 0.34 0.46 0.00 0.21 0.00 0.00 175.17 176.62 2k1r s ALA 69 N -0.66 -1.16 -0.12 5.23 0.00 -1.26 -1.51 121.76 122.28 2k1r s ALA 69 Ca 0.14 0.94 -0.10 0.00 0.00 0.00 0.00 51.96 52.93 2k1r s ALA 69 Cb -0.12 -0.26 0.03 0.00 0.00 0.00 0.00 23.12 22.77 2k1r s ALA 69 CO 0.03 -0.27 0.31 0.08 0.00 0.00 0.00 175.76 175.91 2k1r s VAL 70 N -0.71 -0.00 -0.05 0.00 1.01 0.07 -4.96 120.40 115.75 2k1r s VAL 70 Ca -0.08 0.02 -0.27 0.00 0.00 0.00 0.00 61.98 61.64 2k1r s VAL 70 Cb -0.03 -0.44 -0.03 0.00 0.00 0.00 0.00 36.38 35.88 2k1r s VAL 70 CO 0.04 0.01 0.88 -0.63 0.00 0.00 0.00 175.10 175.40 2k1r s ILE 71 N 0.33 4.91 -0.30 2.22 1.01 -1.26 -0.24 121.20 127.87 2k1r s ILE 71 Ca -0.01 1.83 -0.02 0.00 0.00 0.00 0.00 60.65 62.44 2k1r s ILE 71 Cb -0.03 -4.22 0.19 0.00 0.01 0.00 0.00 42.46 38.41 2k1r s ILE 71 CO -0.01 0.15 0.72 -2.28 0.00 0.00 0.00 174.94 173.52 2k1r s HIS 72 N 1.20 -1.39 0.00 3.97 2.46 -0.04 -4.89 115.29 116.59 2k1r s HIS 72 Ca 0.46 1.19 0.00 0.00 0.47 0.00 0.00 55.06 57.18 2k1r s HIS 72 Cb -0.19 0.38 0.00 0.00 -0.13 0.00 0.00 32.58 32.64 2k1r s HIS 72 CO 0.22 -0.78 0.00 -1.71 -2.47 0.00 0.00 174.74 170.00