#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 -0.72 3.73 3.17 0.00 -1.26 -5.12 105.19 104.99 2k1r n GLY 2 Ca 0.00 -0.42 -0.42 0.00 0.00 0.00 0.00 46.02 45.18 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 -3.89 2.60 -0.12 1.61 -7.23 -1.26 -4.32 120.40 107.79 2k1r s VAL 3 Ca 0.00 0.45 0.02 0.00 -1.81 0.00 0.00 61.98 60.64 2k1r s VAL 3 Cb 0.00 -3.29 0.01 0.00 0.56 0.00 0.00 36.38 33.67 2k1r s VAL 3 CO 0.00 0.05 -0.17 0.20 -0.31 0.00 0.00 175.10 174.87 2k1r s ASN 4 N 0.90 2.64 -0.14 4.85 0.01 -0.87 -4.99 114.94 117.33 2k1r s ASN 4 Ca 0.67 -0.48 -0.09 0.00 -0.71 0.00 0.00 52.86 52.24 2k1r s ASN 4 Cb -0.43 -1.19 -0.05 0.00 0.41 0.00 0.00 41.25 39.99 2k1r s ASN 4 CO 0.35 0.02 0.18 -0.44 -1.51 0.00 0.00 177.10 175.71 2k1r s SER 5 N 1.02 6.39 0.00 -1.22 0.01 -1.26 -1.04 113.70 117.60 2k1r s SER 5 Ca -0.05 0.46 -0.14 0.00 1.31 0.00 0.00 55.95 57.53 2k1r s SER 5 Cb -0.15 -2.11 0.02 0.00 0.21 0.00 0.00 66.02 63.99 2k1r s SER 5 CO -0.03 0.30 0.28 0.54 0.41 0.00 0.00 173.24 174.74 2k1r s VAL 6 N -0.45 0.07 -0.03 3.43 0.11 -0.23 -5.01 120.40 118.28 2k1r s VAL 6 Ca 0.14 -0.56 0.03 0.00 -2.93 0.00 0.00 61.98 58.67 2k1r s VAL 6 Cb -0.12 -0.67 -0.00 0.00 -1.53 0.00 0.00 36.38 34.06 2k1r s VAL 6 CO 0.03 -0.31 -0.13 -0.89 -3.33 0.00 0.00 175.10 170.47 2k1r s THR 7 N -1.61 1.11 -0.10 5.04 2.01 -1.26 -1.39 115.64 119.44 2k1r s THR 7 Ca -0.12 -0.54 0.01 0.00 0.31 0.00 0.00 61.69 61.34 2k1r s THR 7 Cb -0.05 -0.97 0.02 0.00 0.01 0.00 0.00 72.50 71.52 2k1r s THR 7 CO 0.02 0.33 -0.09 -0.63 -0.69 0.00 0.00 174.62 173.56 2k1r s ILE 8 N 0.10 1.06 -0.55 1.82 1.01 0.25 -0.70 121.20 124.19 2k1r s ILE 8 Ca -0.03 -0.35 -0.27 0.00 0.00 0.00 0.00 60.65 60.00 2k1r s ILE 8 Cb -0.10 -1.04 -0.03 0.00 0.01 0.00 0.00 42.46 41.30 2k1r s ILE 8 CO 0.01 0.36 2.00 -0.44 0.00 0.00 0.00 174.94 176.88 2k1r s SER 9 N 1.34 5.10 -1.20 3.58 0.01 0.56 -0.25 113.70 122.84 2k1r s SER 9 Ca -0.02 0.64 -0.12 0.00 1.31 0.00 0.00 55.95 57.76 2k1r s SER 9 Cb -0.14 -2.52 0.19 0.00 0.21 0.00 0.00 66.02 63.77 2k1r s SER 9 CO -0.04 -2.45 1.42 0.52 0.41 0.00 0.00 173.24 173.10 2k1r n VAL 10 N 7.44 4.35 0.00 3.43 0.31 0.36 -0.23 118.33 134.00 2k1r n VAL 10 Ca 0.25 -4.85 0.00 0.00 -0.01 0.00 0.00 64.34 59.73 2k1r n VAL 10 Cb 0.52 -2.47 0.00 0.00 -0.91 0.00 0.00 33.84 30.98 2k1r n VAL 10 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 2k1r n GLU 11 N 4.80 0.00 -0.08 5.55 -0.58 -0.29 -0.87 120.64 129.17 2k1r n GLU 11 Ca 0.34 0.41 0.12 0.00 -0.42 0.00 0.00 57.16 57.62 2k1r n GLU 11 Cb 0.41 -1.52 0.16 0.00 -0.57 0.00 0.00 31.44 29.92 2k1r n GLU 11 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 2k1r n GLY 12 N -1.41 1.28 3.60 0.62 0.00 -0.55 -4.80 105.19 103.93 2k1r n GLY 12 Ca 0.00 -0.70 -0.41 0.00 0.00 0.00 0.00 46.02 44.91 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 -1.79 3.95 0.00 1.61 -2.45 -0.05 -4.77 119.30 115.80 2k1r s MET 13 Ca 0.33 0.33 0.00 0.00 -1.25 0.00 0.00 55.69 55.10 2k1r s MET 13 Cb 0.21 -3.71 0.00 0.00 1.25 0.00 0.00 34.83 32.59 2k1r s MET 13 CO 0.31 -0.52 0.00 -2.37 1.05 0.00 0.00 175.02 173.49 2k1r n THR 14 N 5.33 0.00 -3.08 10.11 5.66 -1.26 -4.52 114.28 126.51 2k1r n THR 14 Ca -0.01 0.00 -0.39 0.00 -3.05 0.00 0.00 64.05 60.60 2k1r n THR 14 Cb 0.49 0.00 -0.06 0.00 -1.55 0.00 0.00 70.33 69.21 2k1r n THR 14 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 2k1r h ASN 16 N 4.34 0.84 0.97 0.00 -1.24 -2.00 0.48 115.58 118.97 2k1r h ASN 16 Ca -0.48 -0.12 -0.19 0.00 0.71 0.00 0.00 56.30 56.23 2k1r h ASN 16 Cb 1.21 -0.22 -0.03 0.00 0.73 0.00 0.00 38.32 40.01 2k1r h ASN 16 CO 0.65 0.72 -0.90 0.77 -1.29 0.00 0.00 177.43 177.38 2k1r h SER 17 N 0.91 0.00 -0.20 1.15 4.64 -1.98 -2.71 113.55 115.35 2k1r h SER 17 Ca 0.23 0.00 -0.16 0.00 -0.47 0.00 0.00 61.79 61.39 2k1r h SER 17 Cb 0.09 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.17 2k1r h SER 17 CO -0.03 0.90 -0.44 0.00 -0.87 0.00 0.00 176.83 176.38 2k1r h VAL 19 N 0.61 0.72 -0.16 0.00 2.07 -0.96 -2.21 116.25 116.31 2k1r h VAL 19 Ca 0.04 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.56 2k1r h VAL 19 Cb 1.01 0.72 -0.01 0.00 -1.52 0.00 0.00 31.29 31.49 2k1r h VAL 19 CO 0.10 0.00 0.10 -0.25 0.02 0.00 0.00 177.57 177.54 2k1r h TRP 20 N -0.08 0.20 -0.70 1.57 7.01 -1.21 -2.89 115.95 119.86 2k1r h TRP 20 Ca 0.09 0.00 -0.06 0.00 2.11 0.00 0.00 58.89 61.04 2k1r h TRP 20 Cb 0.22 -0.07 -0.03 0.00 -2.10 0.00 0.00 29.16 27.18 2k1r h TRP 20 CO -0.23 0.13 0.20 1.15 -2.79 0.00 0.00 178.44 176.90 2k1r h THR 21 N 0.22 1.25 -0.33 2.65 2.02 -0.07 -2.69 112.91 115.96 2k1r h THR 21 Ca 0.06 -0.90 0.07 0.00 0.77 0.00 0.00 66.41 66.41 2k1r h THR 21 Cb -0.02 0.50 -0.07 0.00 -1.74 0.00 0.00 68.15 66.82 2k1r h THR 21 CO -0.01 0.35 -0.14 0.40 0.37 0.00 0.00 175.52 176.48 2k1r h ILE 22 N 1.04 0.54 -0.97 3.11 1.08 -1.27 -0.05 117.51 120.99 2k1r h ILE 22 Ca 0.22 0.00 0.08 0.00 -0.39 0.00 0.00 64.86 64.78 2k1r h ILE 22 Cb 0.31 0.54 -0.07 0.00 -3.07 0.00 0.00 36.82 34.54 2k1r h ILE 22 CO -0.00 0.00 0.63 -0.08 -0.69 0.00 0.00 178.15 178.00 2k1r h GLU 23 N -0.08 1.03 -0.08 2.37 4.81 -1.59 -0.61 114.58 120.43 2k1r h GLU 23 Ca 0.17 -0.06 -0.09 0.00 -0.13 0.00 0.00 59.36 59.25 2k1r h GLU 23 Cb 0.34 -0.23 0.00 0.00 0.63 0.00 0.00 28.75 29.49 2k1r h GLU 23 CO -0.39 0.68 -0.29 1.96 -0.73 0.00 0.00 179.01 180.24 2k1r h GLN 24 N 1.06 0.35 -0.46 1.92 1.08 -1.16 -2.32 115.11 115.57 2k1r h GLN 24 Ca 0.44 -0.26 -0.13 0.00 -1.45 0.00 0.00 58.65 57.25 2k1r h GLN 24 Cb 0.30 0.05 -0.01 0.00 -0.05 0.00 0.00 27.48 27.76 2k1r h GLN 24 CO -0.19 0.89 -0.23 0.37 -0.95 0.00 0.00 178.83 178.71 2k1r h GLN 25 N -0.12 0.96 -0.01 1.46 5.75 -0.69 -2.95 115.11 119.50 2k1r h GLN 25 Ca -0.01 -0.42 -0.01 0.00 -0.15 0.00 0.00 58.65 58.06 2k1r h GLN 25 Cb 0.93 -0.03 0.00 0.00 1.07 0.00 0.00 27.48 29.45 2k1r h GLN 25 CO 0.06 1.08 -0.03 0.82 -2.65 0.00 0.00 178.83 178.12 2k1r h ILE 26 N 0.83 1.45 -1.07 2.39 1.08 -1.25 -3.28 117.51 117.65 2k1r h ILE 26 Ca 0.10 -1.36 0.30 0.00 -0.39 0.00 0.00 64.86 63.51 2k1r h ILE 26 Cb 0.81 2.33 -0.07 0.00 -3.07 0.00 0.00 36.82 36.82 2k1r h ILE 26 CO 0.07 0.36 0.74 1.23 -0.69 0.00 0.00 178.15 179.85 2k1r h GLY 27 N -0.51 0.54 1.96 5.37 0.00 -1.40 0.11 103.07 109.14 2k1r h GLY 27 Ca 0.00 -0.09 -0.04 0.00 0.00 0.00 0.00 47.33 47.20 2k1r h GLY 27 CO 0.01 -0.06 -0.15 1.70 0.00 0.00 0.00 176.54 178.03 2k1r h LYS 28 N 0.18 0.05 0.00 4.80 3.64 -1.58 -2.93 116.57 120.73 2k1r h LYS 28 Ca 0.55 -0.01 -0.05 0.00 -1.27 0.00 0.00 60.65 59.88 2k1r h LYS 28 Cb 1.84 -0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 33.64 2k1r h LYS 28 CO -0.14 0.21 -0.23 0.28 -2.27 0.00 0.00 179.45 177.30 2k1r h VAL 29 N 0.05 0.57 0.00 2.00 2.07 -0.91 -3.47 116.25 116.56 2k1r h VAL 29 Ca 0.01 -1.11 0.00 0.00 0.82 0.00 0.00 66.70 66.42 2k1r h VAL 29 Cb 0.30 1.75 0.00 0.00 -1.52 0.00 0.00 31.29 31.82 2k1r h VAL 29 CO 0.02 0.22 0.00 -3.20 0.02 0.00 0.00 177.57 174.63 2k1r n ASN 30 N -3.41 0.00 -0.19 0.57 2.85 -1.11 -4.71 115.26 109.26 2k1r n ASN 30 Ca -0.00 0.00 -0.02 0.00 -0.11 0.00 0.00 54.58 54.45 2k1r n ASN 30 Cb 0.42 -0.06 0.18 0.00 1.24 0.00 0.00 39.78 41.56 2k1r n ASN 30 CO 0.00 0.00 0.00 1.23 -2.11 0.00 0.00 177.26 176.38 2k1r h GLY 31 N 0.00 1.02 -5.72 8.20 0.00 -1.87 -3.44 103.07 101.26 2k1r h GLY 31 Ca 0.00 -0.52 -0.72 0.00 0.00 0.00 0.00 47.33 46.09 2k1r h GLY 31 CO 0.00 0.49 0.47 1.55 0.00 0.00 0.00 176.54 179.06 2k1r n VAL 32 N -4.31 0.00 -0.02 4.60 3.14 -1.26 -1.19 118.33 119.29 2k1r n VAL 32 Ca 0.06 0.00 -0.20 0.00 -2.96 0.00 0.00 64.34 61.23 2k1r n VAL 32 Cb 0.16 -0.34 -0.14 0.00 -1.06 0.00 0.00 33.84 32.47 2k1r n VAL 32 CO 0.00 0.00 0.00 1.57 -6.46 0.00 0.00 176.83 171.94 2k1r n HIS 33 N 2.94 1.01 -3.67 1.45 -0.00 0.62 -4.88 115.22 112.69 2k1r n HIS 33 Ca 0.24 0.22 -0.11 0.00 0.46 0.00 0.00 57.72 58.53 2k1r n HIS 33 Cb -0.03 -1.13 -0.08 0.00 -0.12 0.00 0.00 29.99 28.63 2k1r n HIS 33 CO 0.00 0.00 0.00 -1.58 0.46 0.00 0.00 176.34 175.22 2k1r s HIS 34 N -2.55 -0.79 -0.11 1.57 2.46 -1.05 -4.99 115.29 109.84 2k1r s HIS 34 Ca -0.24 1.71 0.01 0.00 0.47 0.00 0.00 55.06 57.01 2k1r s HIS 34 Cb 0.07 0.38 -0.02 0.00 -0.13 0.00 0.00 32.58 32.88 2k1r s HIS 34 CO 0.74 -0.40 -0.15 -1.50 -2.47 0.00 0.00 174.74 170.97 2k1r s ILE 35 N 1.02 2.93 0.01 0.89 -1.16 -1.26 -1.08 121.20 122.55 2k1r s ILE 35 Ca -0.06 -0.72 0.03 0.00 -0.51 0.00 0.00 60.65 59.39 2k1r s ILE 35 Cb -0.05 -2.20 -0.01 0.00 0.61 0.00 0.00 42.46 40.80 2k1r s ILE 35 CO -0.09 0.54 -0.11 -0.75 -2.81 0.00 0.00 174.94 171.72 2k1r s LYS 36 N 0.10 0.78 -0.02 3.50 2.20 0.04 -5.02 119.74 121.32 2k1r s LYS 36 Ca -0.07 -0.51 0.00 0.00 -0.36 0.00 0.00 55.97 55.03 2k1r s LYS 36 Cb -0.15 -0.74 0.03 0.00 -1.51 0.00 0.00 37.83 35.46 2k1r s LYS 36 CO 0.05 0.19 0.02 0.14 -0.36 0.00 0.00 175.35 175.39 2k1r s VAL 37 N -0.55 -0.04 -0.56 4.02 -7.23 -1.26 -0.66 120.40 114.11 2k1r s VAL 37 Ca 0.01 0.18 -0.03 0.00 -1.81 0.00 0.00 61.98 60.33 2k1r s VAL 37 Cb -0.06 -0.07 0.15 0.00 0.56 0.00 0.00 36.38 36.96 2k1r s VAL 37 CO 0.00 0.08 0.37 -0.44 -0.31 0.00 0.00 175.10 174.80 2k1r s SER 38 N 0.90 5.26 0.36 4.85 0.01 -0.47 -5.01 113.70 119.60 2k1r s SER 38 Ca -0.08 -2.60 0.03 0.00 1.31 0.00 0.00 55.95 54.62 2k1r s SER 38 Cb -0.11 -1.85 0.68 0.00 0.21 0.00 0.00 66.02 64.95 2k1r s SER 38 CO -0.02 -0.43 2.01 0.17 0.41 0.00 0.00 173.24 175.38 2k1r h LEU 39 N 7.36 0.68 0.00 2.44 8.10 -1.91 0.79 115.31 132.76 2k1r h LEU 39 Ca -0.05 -0.02 0.00 0.00 0.11 0.00 0.00 57.88 57.92 2k1r h LEU 39 Cb 0.98 -0.17 0.00 0.00 -0.44 0.00 0.00 40.66 41.03 2k1r h LEU 39 CO 0.71 0.49 -0.66 1.05 -4.11 0.00 0.00 178.44 175.92 2k1r h GLU 40 N 0.80 0.00 0.00 0.17 9.09 -1.94 -3.33 114.58 119.37 2k1r h GLU 40 Ca 0.23 0.00 -0.02 0.00 0.05 0.00 0.00 59.36 59.61 2k1r h GLU 40 Cb -0.06 0.00 -0.00 0.00 -1.65 0.00 0.00 28.75 27.03 2k1r h GLU 40 CO -0.05 0.00 -1.78 0.39 0.05 0.00 0.00 179.01 177.62 2k1r n GLU 41 N -2.14 0.65 -0.81 1.06 1.02 -0.73 -5.00 120.64 114.68 2k1r n GLU 41 Ca 0.03 -0.11 0.00 0.00 -0.02 0.00 0.00 57.16 57.06 2k1r n GLU 41 Cb 0.44 -1.60 0.00 0.00 -0.02 0.00 0.00 31.44 30.27 2k1r n GLU 41 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 2k1r n LYS 42 N -2.39 -0.23 -3.03 3.49 5.02 0.19 -4.96 118.16 116.25 2k1r n LYS 42 Ca -0.05 0.06 -0.31 0.00 -2.02 0.00 0.00 58.31 55.99 2k1r n LYS 42 Cb 0.60 -3.58 -0.04 0.00 -0.02 0.00 0.00 35.03 31.99 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 -2.40 6.62 -0.11 4.39 2.20 -1.25 -0.49 114.94 123.91 2k1r s ASN 43 Ca 0.00 1.15 0.02 0.00 -0.94 0.00 0.00 52.86 53.09 2k1r s ASN 43 Cb 0.00 -2.33 0.02 0.00 -2.00 0.00 0.00 41.25 36.94 2k1r s ASN 43 CO 0.00 -0.29 -0.14 0.00 -2.94 0.00 0.00 177.10 173.72 2k1r s ALA 44 N -2.17 1.63 0.02 3.54 0.00 0.65 -1.37 121.76 124.06 2k1r s ALA 44 Ca 0.52 -0.70 0.08 0.00 0.00 0.00 0.00 51.96 51.86 2k1r s ALA 44 Cb -0.10 -0.82 -0.03 0.00 0.00 0.00 0.00 23.12 22.17 2k1r s ALA 44 CO 0.25 -0.10 -0.22 0.99 0.00 0.00 0.00 175.76 176.69 2k1r s THR 45 N 1.03 2.49 -0.06 0.00 2.01 0.16 -0.58 115.64 120.69 2k1r s THR 45 Ca -0.06 -1.18 -0.15 0.00 0.31 0.00 0.00 61.69 60.61 2k1r s THR 45 Cb -0.15 -1.99 0.03 0.00 0.01 0.00 0.00 72.50 70.41 2k1r s THR 45 CO -0.02 0.42 0.35 -0.51 -0.69 0.00 0.00 174.62 174.16 2k1r s ILE 46 N -0.81 0.03 -0.22 1.82 2.07 -0.49 -0.78 121.20 122.82 2k1r s ILE 46 Ca 0.12 -0.28 -0.08 0.00 -1.41 0.00 0.00 60.65 59.00 2k1r s ILE 46 Cb -0.10 -0.59 -0.04 0.00 0.13 0.00 0.00 42.46 41.85 2k1r s ILE 46 CO 0.03 -0.16 0.10 -0.63 -1.91 0.00 0.00 174.94 172.37 2k1r s ILE 47 N -0.77 4.81 0.10 2.00 1.01 -0.24 -1.07 121.20 127.03 2k1r s ILE 47 Ca -0.09 -0.01 0.08 0.00 0.00 0.00 0.00 60.65 60.63 2k1r s ILE 47 Cb -0.04 -3.22 -0.03 0.00 0.01 0.00 0.00 42.46 39.18 2k1r s ILE 47 CO 0.03 0.38 -0.20 -0.72 0.00 0.00 0.00 174.94 174.43 2k1r s TYR 48 N 1.03 1.73 -0.08 3.97 1.13 -0.20 -0.28 117.35 124.65 2k1r s TYR 48 Ca 0.05 -0.42 -0.27 0.00 -1.41 0.00 0.00 57.07 55.02 2k1r s TYR 48 Cb -0.14 -0.95 -0.02 0.00 -1.10 0.00 0.00 41.96 39.75 2k1r s TYR 48 CO 0.03 0.19 0.88 0.34 -2.51 0.00 0.00 175.55 174.49 2k1r s ASP 49 N -1.91 7.15 0.34 -0.18 -1.08 -0.33 -2.06 116.67 118.60 2k1r s ASP 49 Ca 0.06 1.40 0.26 0.00 -0.52 0.00 0.00 52.55 53.75 2k1r s ASP 49 Cb -0.10 -2.50 0.87 0.00 -1.46 0.00 0.00 42.92 39.73 2k1r s ASP 49 CO 0.04 -0.30 1.77 1.55 0.52 0.00 0.00 175.17 178.75 2k1r h PRO 50 N 6.98 0.00 -0.02 4.34 0.13 -1.77 -2.83 132.00 138.83 2k1r h PRO 50 Ca -0.36 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.76 2k1r h PRO 50 Cb 1.18 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.31 2k1r h PRO 50 CO 0.79 0.00 -0.03 0.87 -0.23 0.00 0.00 178.00 179.41 2k1r h LYS 51 N 0.00 0.05 0.00 0.86 1.57 -1.94 -3.36 116.57 113.75 2k1r h LYS 51 Ca 0.00 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.75 2k1r h LYS 51 Cb 0.64 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.95 2k1r h LYS 51 CO 0.00 0.57 -0.38 -0.07 -0.57 0.00 0.00 179.45 179.00 2k1r h LEU 52 N -0.47 0.00 -7.25 2.94 4.07 -1.91 -3.48 115.31 109.21 2k1r h LEU 52 Ca 0.00 -0.11 -0.09 0.00 0.08 0.00 0.00 57.88 57.77 2k1r h LEU 52 Cb 0.57 0.00 -0.20 0.00 1.08 0.00 0.00 40.66 42.11 2k1r h LEU 52 CO 0.01 0.05 -0.05 -1.58 -1.08 0.00 0.00 178.44 175.79 2k1r s GLN 53 N -3.16 0.83 0.23 1.13 0.74 -1.08 -4.78 119.66 113.57 2k1r s GLN 53 Ca 0.07 0.13 0.03 0.00 0.05 0.00 0.00 55.36 55.64 2k1r s GLN 53 Cb 0.12 0.38 -0.05 0.00 1.10 0.00 0.00 33.01 34.56 2k1r s GLN 53 CO 0.68 -0.23 0.01 0.95 -0.55 0.00 0.00 175.29 176.15 2k1r s THR 54 N -1.04 0.95 0.40 -0.34 -4.23 -1.26 -4.39 115.64 105.72 2k1r s THR 54 Ca -0.11 -2.02 0.11 0.00 -1.18 0.00 0.00 61.69 58.49 2k1r s THR 54 Cb -0.03 -2.35 0.32 0.00 1.34 0.00 0.00 72.50 71.79 2k1r s THR 54 CO 0.06 -0.31 1.94 -0.65 -0.54 0.00 0.00 174.62 175.12 2k1r h PRO 55 N 2.48 0.54 -0.73 3.99 0.11 -2.00 -1.90 132.00 134.49 2k1r h PRO 55 Ca -0.38 -0.03 -0.03 0.00 0.11 0.00 0.00 66.00 65.67 2k1r h PRO 55 Cb 1.22 -0.12 -0.03 0.00 0.11 0.00 0.00 31.00 32.18 2k1r h PRO 55 CO 0.64 0.36 0.33 -0.22 -0.21 0.00 0.00 178.00 178.90 2k1r h LYS 56 N 0.55 1.05 -0.96 1.05 3.64 -1.99 -1.38 116.57 118.54 2k1r h LYS 56 Ca 0.34 -0.16 0.08 0.00 -1.27 0.00 0.00 60.65 59.65 2k1r h LYS 56 Cb 0.58 -0.19 -0.07 0.00 -0.41 0.00 0.00 32.23 32.14 2k1r h LYS 56 CO -0.12 0.83 0.60 1.15 -2.27 0.00 0.00 179.45 179.64 2k1r h THR 57 N 1.04 1.01 -0.25 1.00 2.02 -1.75 -0.89 112.91 115.09 2k1r h THR 57 Ca 0.25 -0.36 -0.01 0.00 0.77 0.00 0.00 66.41 67.06 2k1r h THR 57 Cb 0.14 -0.12 -0.01 0.00 -1.74 0.00 0.00 68.15 66.41 2k1r h THR 57 CO -0.03 0.19 0.12 -0.07 0.37 0.00 0.00 175.52 176.10 2k1r h LEU 58 N 1.04 0.34 -0.93 2.58 3.38 -1.02 -2.21 115.31 118.49 2k1r h LEU 58 Ca 0.44 -0.14 -0.03 0.00 0.09 0.00 0.00 57.88 58.24 2k1r h LEU 58 Cb 0.28 -0.09 -0.04 0.00 0.09 0.00 0.00 40.66 40.91 2k1r h LEU 58 CO -0.21 0.38 0.35 1.56 0.09 0.00 0.00 178.44 180.61 2k1r h GLN 59 N 0.27 1.13 0.00 1.13 4.20 -0.73 -2.94 115.11 118.16 2k1r h GLN 59 Ca 0.09 -0.17 -0.11 0.00 0.06 0.00 0.00 58.65 58.51 2k1r h GLN 59 Cb 0.14 -0.20 -0.02 0.00 0.30 0.00 0.00 27.48 27.70 2k1r h GLN 59 CO -0.01 0.88 -0.53 0.93 -0.67 0.00 0.00 178.83 179.43 2k1r h GLU 60 N 1.11 0.00 0.00 1.46 5.08 -1.09 -2.42 114.58 118.73 2k1r h GLU 60 Ca 0.27 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.61 2k1r h GLU 60 Cb 0.14 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.39 2k1r h GLU 60 CO -0.03 0.53 -0.08 0.00 -1.00 0.00 0.00 179.01 178.43 2k1r h ALA 61 N 1.47 1.19 -0.11 3.43 0.00 -1.21 -1.35 119.26 122.68 2k1r h ALA 61 Ca -0.01 -0.07 -0.20 0.00 0.00 0.00 0.00 54.91 54.63 2k1r h ALA 61 Cb 1.01 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.79 2k1r h ALA 61 CO 0.07 0.10 -0.76 0.82 0.00 0.00 0.00 179.25 179.47 2k1r h ILE 62 N 0.00 1.33 0.00 0.00 1.08 -1.41 -3.31 117.51 115.21 2k1r h ILE 62 Ca -0.00 -2.08 -0.01 0.00 -0.39 0.00 0.00 64.86 62.38 2k1r h ILE 62 Cb 0.31 2.07 -0.00 0.00 -3.07 0.00 0.00 36.82 36.13 2k1r h ILE 62 CO 0.01 0.64 -0.03 -0.78 -0.69 0.00 0.00 178.15 177.30 2k1r h ASP 63 N 0.39 0.00 0.12 1.72 3.58 -1.13 -1.99 116.42 119.12 2k1r h ASP 63 Ca -0.04 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.41 2k1r h ASP 63 Cb 1.37 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.42 2k1r h ASP 63 CO 0.14 0.03 0.00 0.44 -2.88 0.00 0.00 179.24 176.98 2k1r h ASP 64 N 0.00 0.00 0.00 2.28 3.32 -1.37 -3.45 116.42 117.20 2k1r h ASP 64 Ca -0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 2k1r h ASP 64 Cb 0.58 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.13 2k1r h ASP 64 CO 0.00 0.00 0.00 0.23 -1.72 0.00 0.00 179.24 177.75 2k1r n MET 65 N -2.77 3.45 -2.97 3.56 2.81 -0.75 -5.11 117.12 115.34 2k1r n MET 65 Ca -0.02 0.00 -0.19 0.00 -1.81 0.00 0.00 57.70 55.68 2k1r n MET 65 Cb 0.09 0.00 -0.02 0.00 -0.71 0.00 0.00 33.22 32.58 2k1r n MET 65 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 2k1r n GLY 66 N 5.00 3.86 3.23 3.03 0.00 -1.26 -5.06 105.19 113.99 2k1r n GLY 66 Ca 0.00 -1.95 -0.13 0.00 0.00 0.00 0.00 46.02 43.94 2k1r n GLY 66 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2k1r s PHE 67 N -2.89 1.21 0.12 1.61 0.08 -1.26 -5.04 117.98 111.81 2k1r s PHE 67 Ca 0.40 -1.25 0.09 0.00 0.12 0.00 0.00 56.93 56.29 2k1r s PHE 67 Cb 0.36 -0.66 -0.04 0.00 -0.57 0.00 0.00 43.02 42.12 2k1r s PHE 67 CO -0.08 -0.48 -0.23 0.34 -0.10 0.00 0.00 175.22 174.67 2k1r s ASP 68 N -3.18 2.86 0.07 1.36 2.15 -1.26 -4.74 116.67 113.92 2k1r s ASP 68 Ca 0.34 -0.72 -0.21 0.00 0.43 0.00 0.00 52.55 52.39 2k1r s ASP 68 Cb 0.07 -0.17 0.05 0.00 -0.30 0.00 0.00 42.92 42.57 2k1r s ASP 68 CO 0.09 0.10 0.49 0.00 -0.17 0.00 0.00 175.17 175.68 2k1r s ALA 69 N -1.18 -1.23 -0.13 3.66 0.00 -1.26 -1.13 121.76 120.48 2k1r s ALA 69 Ca 0.10 0.44 -0.07 0.00 0.00 0.00 0.00 51.96 52.43 2k1r s ALA 69 Cb -0.10 0.46 0.05 0.00 0.00 0.00 0.00 23.12 23.53 2k1r s ALA 69 CO 0.05 -0.54 0.32 0.08 0.00 0.00 0.00 175.76 175.67 2k1r s VAL 70 N -2.75 -0.04 0.25 0.00 1.01 0.68 -4.92 120.40 114.64 2k1r s VAL 70 Ca -0.04 0.13 -0.30 0.00 0.00 0.00 0.00 61.98 61.77 2k1r s VAL 70 Cb -0.00 -0.48 -0.09 0.00 0.00 0.00 0.00 36.38 35.80 2k1r s VAL 70 CO -0.04 0.05 1.30 -0.63 0.00 0.00 0.00 175.10 175.78 2k1r s ILE 71 N 1.34 3.02 0.00 2.22 1.01 -1.26 -0.33 121.20 127.20 2k1r s ILE 71 Ca -0.09 0.91 0.00 0.00 0.00 0.00 0.00 60.65 61.47 2k1r s ILE 71 Cb -0.10 -3.58 0.00 0.00 0.01 0.00 0.00 42.46 38.79 2k1r s ILE 71 CO -0.10 0.17 0.00 1.57 0.00 0.00 0.00 174.94 176.58 2k1r n HIS 72 N 1.87 0.00 -1.03 3.97 -0.00 0.12 -4.83 115.22 115.32 2k1r n HIS 72 Ca 0.03 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.21 2k1r n HIS 72 Cb 0.42 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 30.29 2k1r n HIS 72 CO 0.00 0.00 0.00 -1.71 0.46 0.00 0.00 176.34 175.09