#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 -1.58 3.70 -5.12 0.00 -1.26 -5.05 105.19 95.88 2k1r n GLY 2 Ca 0.00 -2.05 -0.44 0.00 0.00 0.00 0.00 46.02 43.53 2k1r n GLY 2 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 2k1r n VAL 3 N 0.00 0.93 -4.76 1.61 0.24 -1.26 -4.35 118.33 110.74 2k1r n VAL 3 Ca 0.00 -0.23 -0.24 0.00 -2.04 0.00 0.00 64.34 61.83 2k1r n VAL 3 Cb 0.00 -1.67 -0.15 0.00 -1.47 0.00 0.00 33.84 30.55 2k1r n VAL 3 CO 0.00 0.00 0.00 0.21 -2.14 0.00 0.00 176.83 174.90 2k1r s ASN 4 N 0.40 1.89 0.03 -1.34 2.47 -0.90 -4.99 114.94 112.50 2k1r s ASN 4 Ca 0.67 -0.29 0.01 0.00 0.42 0.00 0.00 52.86 53.67 2k1r s ASN 4 Cb -0.59 -0.24 -0.04 0.00 -1.45 0.00 0.00 41.25 38.93 2k1r s ASN 4 CO 0.48 0.19 0.09 -0.94 -3.72 0.00 0.00 177.10 173.20 2k1r s SER 5 N -0.33 5.65 0.18 -4.21 1.04 -1.26 -1.66 113.70 113.11 2k1r s SER 5 Ca 0.05 0.10 -0.15 0.00 0.48 0.00 0.00 55.95 56.43 2k1r s SER 5 Cb -0.07 -1.59 0.02 0.00 0.10 0.00 0.00 66.02 64.48 2k1r s SER 5 CO -0.00 0.23 0.44 0.54 0.98 0.00 0.00 173.24 175.43 2k1r s VAL 6 N -1.28 0.04 0.01 5.02 0.11 -0.14 -5.01 120.40 119.16 2k1r s VAL 6 Ca 0.26 -0.97 0.02 0.00 -2.93 0.00 0.00 61.98 58.35 2k1r s VAL 6 Cb -0.12 -1.65 -0.01 0.00 -1.53 0.00 0.00 36.38 33.06 2k1r s VAL 6 CO 0.17 -0.18 -0.07 -0.89 -3.33 0.00 0.00 175.10 170.80 2k1r s THR 7 N -3.90 0.51 -0.08 5.04 2.01 -1.26 -1.31 115.64 116.65 2k1r s THR 7 Ca 0.12 -0.50 0.01 0.00 0.31 0.00 0.00 61.69 61.62 2k1r s THR 7 Cb 0.00 -0.47 0.02 0.00 0.01 0.00 0.00 72.50 72.06 2k1r s THR 7 CO -0.02 -0.01 -0.08 -0.63 -0.69 0.00 0.00 174.62 173.19 2k1r s ILE 8 N -0.49 0.96 -1.09 1.82 1.01 0.35 -1.01 121.20 122.75 2k1r s ILE 8 Ca -0.01 -0.31 -0.26 0.00 0.00 0.00 0.00 60.65 60.08 2k1r s ILE 8 Cb -0.05 -0.95 -0.19 0.00 0.01 0.00 0.00 42.46 41.29 2k1r s ILE 8 CO 0.00 0.34 2.04 -1.20 0.00 0.00 0.00 174.94 176.12 2k1r n SER 9 N 4.43 1.92 -4.55 3.58 7.64 0.56 -0.55 113.62 126.65 2k1r n SER 9 Ca -0.18 -2.56 -0.41 0.00 1.01 0.00 0.00 58.87 56.73 2k1r n SER 9 Cb 0.51 -1.69 -0.03 0.00 -1.01 0.00 0.00 64.21 61.98 2k1r n SER 9 CO 0.00 0.00 0.00 -0.69 -3.01 0.00 0.00 175.04 171.34 2k1r s VAL 10 N 14.87 3.81 0.09 0.44 1.01 -1.25 -0.97 120.40 138.40 2k1r s VAL 10 Ca 0.77 -0.17 -0.16 0.00 0.00 0.00 0.00 61.98 62.42 2k1r s VAL 10 Cb -0.03 -4.97 -0.10 0.00 0.00 0.00 0.00 36.38 31.28 2k1r s VAL 10 CO 0.18 -1.89 1.39 -0.33 0.00 0.00 0.00 175.10 174.45 2k1r h GLU 11 N 9.96 0.64 -0.02 2.72 5.08 -1.42 -3.34 114.58 128.20 2k1r h GLU 11 Ca -0.04 -0.35 0.00 0.00 -1.00 0.00 0.00 59.36 57.96 2k1r h GLU 11 Cb 1.03 0.02 0.00 0.00 0.50 0.00 0.00 28.75 30.30 2k1r h GLU 11 CO 1.35 0.96 0.00 0.41 -1.00 0.00 0.00 179.01 180.73 2k1r n GLY 12 N 0.22 -0.53 3.77 -3.84 0.00 -1.26 -4.89 105.19 98.66 2k1r n GLY 12 Ca -0.05 -0.30 -0.41 0.00 0.00 0.00 0.00 46.02 45.27 2k1r n GLY 12 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 2k1r s MET 13 N -1.98 4.16 0.00 1.61 -1.94 -1.25 -4.85 119.30 115.04 2k1r s MET 13 Ca 0.41 2.50 0.00 0.00 -1.71 0.00 0.00 55.69 56.89 2k1r s MET 13 Cb 0.20 -3.00 0.00 0.00 2.01 0.00 0.00 34.83 34.04 2k1r s MET 13 CO 0.33 -0.49 0.00 -2.37 -0.01 0.00 0.00 175.02 172.49 2k1r n THR 14 N 0.88 0.00 -2.13 2.05 5.66 -1.26 -4.83 114.28 114.65 2k1r n THR 14 Ca 0.02 0.00 -0.41 0.00 -3.05 0.00 0.00 64.05 60.61 2k1r n THR 14 Cb 0.39 0.00 -0.02 0.00 -1.55 0.00 0.00 70.33 69.15 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 4.44 0.63 1.07 0.00 -0.00 -2.01 -0.25 115.58 119.46 2k1r h ASN 16 Ca -0.47 -0.04 -0.05 0.00 -0.00 0.00 0.00 56.30 55.75 2k1r h ASN 16 Cb 1.22 -0.16 -0.01 0.00 -0.00 0.00 0.00 38.32 39.37 2k1r h ASN 16 CO 0.72 0.51 -0.96 0.77 -0.00 0.00 0.00 177.43 178.47 2k1r h SER 17 N 0.73 0.00 -0.25 1.15 4.64 -1.98 -2.95 113.55 114.88 2k1r h SER 17 Ca 0.19 0.00 -0.06 0.00 -0.47 0.00 0.00 61.79 61.45 2k1r h SER 17 Cb 0.00 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.09 2k1r h SER 17 CO -0.03 0.17 -0.06 0.00 -0.87 0.00 0.00 176.83 176.03 2k1r h VAL 19 N 0.22 1.21 -0.60 0.00 -1.51 -1.16 -1.76 116.25 112.65 2k1r h VAL 19 Ca 0.06 -0.80 -0.06 0.00 -1.23 0.00 0.00 66.70 64.68 2k1r h VAL 19 Cb 0.53 0.84 -0.03 0.00 -2.13 0.00 0.00 31.29 30.51 2k1r h VAL 19 CO 0.03 0.28 0.14 -0.25 -1.23 0.00 0.00 177.57 176.53 2k1r h TRP 20 N 0.62 0.98 -0.85 5.19 7.01 -1.50 -2.89 115.95 124.50 2k1r h TRP 20 Ca 0.13 -0.10 0.08 0.00 2.11 0.00 0.00 58.89 61.11 2k1r h TRP 20 Cb 0.32 -0.28 -0.06 0.00 -2.10 0.00 0.00 29.16 27.04 2k1r h TRP 20 CO 0.01 0.81 0.56 1.15 -2.79 0.00 0.00 178.44 178.18 2k1r h THR 21 N 0.90 1.01 -0.35 2.65 2.02 -0.13 -1.52 112.91 117.49 2k1r h THR 21 Ca 0.19 -0.31 0.06 0.00 0.77 0.00 0.00 66.41 67.12 2k1r h THR 21 Cb 0.34 0.04 -0.05 0.00 -1.74 0.00 0.00 68.15 66.73 2k1r h THR 21 CO 0.00 0.16 0.04 0.40 0.37 0.00 0.00 175.52 176.49 2k1r h ILE 22 N 0.89 0.79 -0.13 3.11 1.08 -1.24 0.80 117.51 122.82 2k1r h ILE 22 Ca 0.38 -0.05 -0.11 0.00 -0.39 0.00 0.00 64.86 64.69 2k1r h ILE 22 Cb 0.31 0.63 -0.01 0.00 -3.07 0.00 0.00 36.82 34.68 2k1r h ILE 22 CO -0.15 0.03 -0.40 -0.08 -0.69 0.00 0.00 178.15 176.86 2k1r h GLU 23 N 0.14 0.28 -0.18 2.37 4.81 -1.37 -0.55 114.58 120.10 2k1r h GLU 23 Ca 0.17 -0.13 -0.12 0.00 -0.13 0.00 0.00 59.36 59.14 2k1r h GLU 23 Cb 0.21 -0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.59 2k1r h GLU 23 CO -0.25 0.64 -0.37 1.96 -0.73 0.00 0.00 179.01 180.26 2k1r h GLN 24 N 0.24 0.56 0.02 1.92 1.08 -1.05 -3.23 115.11 114.65 2k1r h GLN 24 Ca 0.02 -0.37 -0.00 0.00 -1.45 0.00 0.00 58.65 56.85 2k1r h GLN 24 Cb 0.81 0.05 0.00 0.00 -0.05 0.00 0.00 27.48 28.29 2k1r h GLN 24 CO 0.06 0.99 -0.01 0.37 -0.95 0.00 0.00 178.83 179.29 2k1r h GLN 25 N 0.22 -0.02 -0.16 1.46 5.75 -0.60 -3.29 115.11 118.48 2k1r h GLN 25 Ca 0.00 0.00 -0.17 0.00 -0.15 0.00 0.00 58.65 58.34 2k1r h GLN 25 Cb 0.98 0.00 -0.01 0.00 1.07 0.00 0.00 27.48 29.53 2k1r h GLN 25 CO 0.08 0.62 -0.60 0.97 -2.65 0.00 0.00 178.83 177.26 2k1r h ILE 26 N -0.69 1.33 -0.04 2.39 2.10 -1.29 -2.71 117.51 118.61 2k1r h ILE 26 Ca -0.00 -1.88 0.01 0.00 1.08 0.00 0.00 64.86 64.07 2k1r h ILE 26 Cb 0.65 1.86 -0.00 0.00 -1.09 0.00 0.00 36.82 38.24 2k1r h ILE 26 CO 0.00 0.58 0.15 1.23 -1.08 0.00 0.00 178.15 179.03 2k1r h GLY 27 N 1.10 0.00 2.00 8.18 0.00 -1.70 -2.86 103.07 109.80 2k1r h GLY 27 Ca -0.00 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 47.31 2k1r h GLY 27 CO 0.11 0.00 -0.09 1.70 0.00 0.00 0.00 176.54 178.26 2k1r h LYS 28 N 0.00 0.00 0.00 4.80 3.64 -1.54 -3.20 116.57 120.26 2k1r h LYS 28 Ca 0.02 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.40 2k1r h LYS 28 Cb 0.31 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.13 2k1r h LYS 28 CO -0.00 0.09 0.00 0.28 -2.27 0.00 0.00 179.45 177.55 2k1r h VAL 29 N 0.00 0.00 0.00 2.00 2.07 -1.70 -3.47 116.25 115.14 2k1r h VAL 29 Ca -0.00 -0.62 0.00 0.00 0.82 0.00 0.00 66.70 66.90 2k1r h VAL 29 Cb 0.32 1.61 0.00 0.00 -1.52 0.00 0.00 31.29 31.70 2k1r h VAL 29 CO 0.01 0.00 0.00 -3.20 0.02 0.00 0.00 177.57 174.40 2k1r n ASN 30 N -2.53 0.00 -0.01 0.57 2.85 -1.21 -4.82 115.26 110.11 2k1r n ASN 30 Ca 0.05 0.00 0.14 0.00 -0.11 0.00 0.00 54.58 54.66 2k1r n ASN 30 Cb 0.45 0.00 0.58 0.00 1.24 0.00 0.00 39.78 42.05 2k1r n ASN 30 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 2k1r n GLY 31 N 0.00 -1.35 3.70 8.20 0.00 -1.26 -4.78 105.19 109.69 2k1r n GLY 31 Ca 0.00 -0.17 -0.42 0.00 0.00 0.00 0.00 46.02 45.43 2k1r n GLY 31 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2k1r s VAL 32 N -2.86 3.78 -0.15 1.61 1.01 -1.26 -0.49 120.40 122.03 2k1r s VAL 32 Ca 0.18 1.20 0.09 0.00 0.00 0.00 0.00 61.98 63.45 2k1r s VAL 32 Cb 0.19 -3.77 -0.23 0.00 0.00 0.00 0.00 36.38 32.57 2k1r s VAL 32 CO 0.54 0.03 0.22 1.57 0.00 0.00 0.00 175.10 177.47 2k1r n HIS 33 N 4.84 0.49 -3.66 5.22 -0.00 0.28 -4.92 115.22 117.46 2k1r n HIS 33 Ca 0.12 0.15 -0.09 0.00 0.46 0.00 0.00 57.72 58.36 2k1r n HIS 33 Cb 0.44 -1.08 -0.09 0.00 -0.12 0.00 0.00 29.99 29.15 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 -2.54 -0.87 -0.14 1.57 2.46 -0.67 -4.98 115.29 110.13 2k1r s HIS 34 Ca -0.16 1.78 -0.02 0.00 0.47 0.00 0.00 55.06 57.14 2k1r s HIS 34 Cb 0.07 0.47 -0.02 0.00 -0.13 0.00 0.00 32.58 32.98 2k1r s HIS 34 CO 0.77 -0.45 -0.09 -1.50 -2.47 0.00 0.00 174.74 171.00 2k1r s ILE 35 N 1.48 3.42 0.05 0.89 -1.16 -1.26 -1.09 121.20 123.52 2k1r s ILE 35 Ca -0.09 -0.53 0.07 0.00 -0.51 0.00 0.00 60.65 59.58 2k1r s ILE 35 Cb -0.06 -2.46 -0.03 0.00 0.61 0.00 0.00 42.46 40.52 2k1r s ILE 35 CO -0.16 0.51 -0.18 -0.75 -2.81 0.00 0.00 174.94 171.55 2k1r s LYS 36 N 0.34 1.18 0.02 3.50 2.20 0.05 -5.02 119.74 122.00 2k1r s LYS 36 Ca -0.08 -0.91 0.02 0.00 -0.36 0.00 0.00 55.97 54.64 2k1r s LYS 36 Cb -0.15 -1.28 -0.02 0.00 -1.51 0.00 0.00 37.83 34.88 2k1r s LYS 36 CO 0.05 0.32 -0.06 0.14 -0.36 0.00 0.00 175.35 175.44 2k1r s VAL 37 N -0.88 0.40 -0.20 4.02 -7.23 -1.26 -0.75 120.40 114.50 2k1r s VAL 37 Ca 0.05 -0.71 -0.03 0.00 -1.81 0.00 0.00 61.98 59.48 2k1r s VAL 37 Cb -0.09 -0.43 0.06 0.00 0.56 0.00 0.00 36.38 36.48 2k1r s VAL 37 CO 0.02 -0.22 0.04 -0.44 -0.31 0.00 0.00 175.10 174.19 2k1r s SER 38 N -1.00 2.99 0.07 4.85 0.01 -0.04 -4.99 113.70 115.60 2k1r s SER 38 Ca -0.06 -0.87 0.04 0.00 1.31 0.00 0.00 55.95 56.37 2k1r s SER 38 Cb -0.07 -0.62 -0.24 0.00 0.21 0.00 0.00 66.02 65.30 2k1r s SER 38 CO -0.00 -0.31 1.11 0.17 0.41 0.00 0.00 173.24 174.62 2k1r h LEU 39 N 8.23 0.13 0.02 2.44 8.10 -1.89 -0.75 115.31 131.59 2k1r h LEU 39 Ca -0.16 -0.15 -0.29 0.00 0.11 0.00 0.00 57.88 57.39 2k1r h LEU 39 Cb 1.11 -0.04 -0.04 0.00 -0.44 0.00 0.00 40.66 41.25 2k1r h LEU 39 CO 0.34 1.12 -1.60 -0.08 -4.11 0.00 0.00 178.44 174.12 2k1r h GLU 40 N 0.02 0.05 0.00 0.17 4.81 -1.96 -3.07 114.58 114.59 2k1r h GLU 40 Ca -0.10 -0.09 0.00 0.00 -0.13 0.00 0.00 59.36 59.04 2k1r h GLU 40 Cb 1.88 0.03 0.00 0.00 0.63 0.00 0.00 28.75 31.29 2k1r h GLU 40 CO 0.14 0.71 0.00 0.39 -0.73 0.00 0.00 179.01 179.52 2k1r n GLU 41 N -3.18 0.79 -4.08 1.92 1.02 -1.25 -4.96 120.64 110.91 2k1r n GLU 41 Ca -0.15 0.00 -0.30 0.00 -0.02 0.00 0.00 57.16 56.69 2k1r n GLU 41 Cb 1.03 -1.49 -0.03 0.00 -0.02 0.00 0.00 31.44 30.93 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 -0.99 -3.06 -3.82 3.49 5.02 -0.39 -4.96 118.16 113.45 2k1r n LYS 42 Ca 0.19 0.37 -0.10 0.00 -2.02 0.00 0.00 58.31 56.75 2k1r n LYS 42 Cb 0.09 -4.65 -0.05 0.00 -0.02 0.00 0.00 35.03 30.39 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 -3.99 -0.12 -0.14 4.39 2.20 -0.58 -3.76 114.94 112.95 2k1r s ASN 43 Ca 0.27 -0.62 0.01 0.00 -0.94 0.00 0.00 52.86 51.57 2k1r s ASN 43 Cb -0.15 0.50 0.02 0.00 -2.00 0.00 0.00 41.25 39.62 2k1r s ASN 43 CO 0.91 -0.95 -0.15 0.00 -2.94 0.00 0.00 177.10 173.97 2k1r s ALA 44 N -3.90 1.86 -0.04 3.54 0.00 0.29 -0.86 121.76 122.64 2k1r s ALA 44 Ca 0.11 -0.88 0.03 0.00 0.00 0.00 0.00 51.96 51.22 2k1r s ALA 44 Cb 0.01 -1.00 -0.03 0.00 0.00 0.00 0.00 23.12 22.11 2k1r s ALA 44 CO -0.03 -0.28 -0.10 0.99 0.00 0.00 0.00 175.76 176.34 2k1r s THR 45 N 1.31 3.43 -0.12 0.00 2.01 0.07 -0.49 115.64 121.84 2k1r s THR 45 Ca 0.01 -0.65 -0.22 0.00 0.31 0.00 0.00 61.69 61.14 2k1r s THR 45 Cb -0.13 -2.40 0.05 0.00 0.01 0.00 0.00 72.50 70.03 2k1r s THR 45 CO -0.08 0.55 0.55 -0.51 -0.69 0.00 0.00 174.62 174.44 2k1r s ILE 46 N -0.82 0.01 -0.10 1.82 2.07 -0.43 -0.77 121.20 122.98 2k1r s ILE 46 Ca 0.13 -0.10 0.02 0.00 -1.41 0.00 0.00 60.65 59.29 2k1r s ILE 46 Cb -0.11 -0.82 -0.02 0.00 0.13 0.00 0.00 42.46 41.64 2k1r s ILE 46 CO 0.02 -0.05 -0.14 -0.63 -1.91 0.00 0.00 174.94 172.23 2k1r s ILE 47 N -0.48 3.03 0.06 2.00 1.01 -0.25 -0.97 121.20 125.60 2k1r s ILE 47 Ca -0.06 -0.70 0.00 0.00 0.00 0.00 0.00 60.65 59.89 2k1r s ILE 47 Cb -0.03 -2.23 -0.04 0.00 0.01 0.00 0.00 42.46 40.17 2k1r s ILE 47 CO 0.04 0.55 -0.04 -0.72 0.00 0.00 0.00 174.94 174.77 2k1r s TYR 48 N -0.10 0.58 -0.49 3.97 -0.85 -0.66 -0.56 117.35 119.23 2k1r s TYR 48 Ca -0.02 -0.90 -0.25 0.00 -0.52 0.00 0.00 57.07 55.39 2k1r s TYR 48 Cb -0.14 -0.39 0.03 0.00 0.38 0.00 0.00 41.96 41.85 2k1r s TYR 48 CO 0.04 -0.27 0.91 0.34 -1.52 0.00 0.00 175.55 175.05 2k1r s ASP 49 N -2.60 6.43 0.34 -0.18 -1.08 0.36 -2.11 116.67 117.84 2k1r s ASP 49 Ca 0.03 -0.09 0.26 0.00 -0.52 0.00 0.00 52.55 52.23 2k1r s ASP 49 Cb 0.03 -2.44 1.13 0.00 -1.46 0.00 0.00 42.92 40.18 2k1r s ASP 49 CO -0.06 -1.10 1.79 1.55 0.52 0.00 0.00 175.17 177.87 2k1r h PRO 50 N 9.16 0.00 -0.30 4.34 0.13 -1.78 -1.54 132.00 142.01 2k1r h PRO 50 Ca -0.25 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.86 2k1r h PRO 50 Cb 1.08 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.19 2k1r h PRO 50 CO 1.04 0.00 0.11 0.87 -0.23 0.00 0.00 178.00 179.79 2k1r h LYS 51 N 0.00 0.41 0.00 0.86 1.57 -1.93 -3.32 116.57 114.17 2k1r h LYS 51 Ca 0.00 -0.05 -0.04 0.00 -1.87 0.00 0.00 60.65 58.69 2k1r h LYS 51 Cb 0.37 -0.08 -0.01 0.00 0.08 0.00 0.00 32.23 32.59 2k1r h LYS 51 CO 0.00 0.35 -1.44 1.28 -0.57 0.00 0.00 179.45 179.07 2k1r n LEU 52 N -4.41 0.00 -4.43 2.94 4.32 -0.79 -5.07 117.00 109.56 2k1r n LEU 52 Ca 0.01 0.00 -0.23 0.00 -0.02 0.00 0.00 56.01 55.78 2k1r n LEU 52 Cb 0.14 0.05 -0.10 0.00 -1.62 0.00 0.00 43.42 41.89 2k1r n LEU 52 CO 0.36 0.05 -0.47 -1.10 -1.22 0.00 0.00 177.39 175.01 2k1r s GLN 53 N -2.49 1.55 0.08 3.23 -1.52 -0.65 -4.85 119.66 115.02 2k1r s GLN 53 Ca -0.03 -1.68 -0.14 0.00 -1.95 0.00 0.00 55.36 51.56 2k1r s GLN 53 Cb 0.05 -1.58 0.02 0.00 -0.22 0.00 0.00 33.01 31.28 2k1r s GLN 53 CO 0.35 0.29 0.33 0.95 -0.25 0.00 0.00 175.29 176.96 2k1r s THR 54 N -2.53 0.09 0.49 -0.19 -4.23 -1.26 -4.46 115.64 103.54 2k1r s THR 54 Ca 0.26 -0.73 0.20 0.00 -1.18 0.00 0.00 61.69 60.25 2k1r s THR 54 Cb -0.04 -1.12 0.37 0.00 1.34 0.00 0.00 72.50 73.05 2k1r s THR 54 CO 0.12 -0.40 1.99 -0.65 -0.54 0.00 0.00 174.62 175.13 2k1r h PRO 55 N 2.77 0.17 0.39 3.99 0.11 -2.01 -1.92 132.00 135.50 2k1r h PRO 55 Ca -0.33 -0.01 -0.01 0.00 0.11 0.00 0.00 66.00 65.76 2k1r h PRO 55 Cb 1.22 -0.04 -0.02 0.00 0.11 0.00 0.00 31.00 32.27 2k1r h PRO 55 CO 0.48 0.11 -0.42 -0.22 -0.21 0.00 0.00 178.00 177.74 2k1r h LYS 56 N 0.17 -0.79 -0.58 1.05 3.64 -2.00 -2.89 116.57 115.17 2k1r h LYS 56 Ca 0.27 0.05 0.13 0.00 -1.27 0.00 0.00 60.65 59.83 2k1r h LYS 56 Cb 0.82 0.18 -0.03 0.00 -0.41 0.00 0.00 32.23 32.79 2k1r h LYS 56 CO -0.04 -0.53 0.40 1.15 -2.27 0.00 0.00 179.45 178.16 2k1r h THR 57 N -0.82 0.82 -0.67 1.00 2.02 -1.77 -0.68 112.91 112.81 2k1r h THR 57 Ca -0.05 -0.09 -0.04 0.00 0.77 0.00 0.00 66.41 67.01 2k1r h THR 57 Cb 0.72 0.55 -0.03 0.00 -1.74 0.00 0.00 68.15 67.65 2k1r h THR 57 CO -0.07 0.05 0.26 -0.07 0.37 0.00 0.00 175.52 176.06 2k1r h LEU 58 N 0.25 0.93 -1.17 2.58 4.07 -1.38 -2.65 115.31 117.94 2k1r h LEU 58 Ca 0.28 -0.18 -0.09 0.00 0.08 0.00 0.00 57.88 57.98 2k1r h LEU 58 Cb 0.76 -0.24 -0.01 0.00 1.08 0.00 0.00 40.66 42.24 2k1r h LEU 58 CO -0.06 0.86 -0.40 1.56 -1.08 0.00 0.00 178.44 179.32 2k1r h GLN 59 N 0.96 0.03 0.00 1.13 4.20 -0.92 -3.15 115.11 117.36 2k1r h GLN 59 Ca 0.22 -0.01 -0.03 0.00 0.06 0.00 0.00 58.65 58.89 2k1r h GLN 59 Cb 0.22 -0.00 -0.00 0.00 0.30 0.00 0.00 27.48 27.99 2k1r h GLN 59 CO -0.02 0.43 -0.12 0.93 -0.67 0.00 0.00 178.83 179.38 2k1r h GLU 60 N 0.03 0.00 -0.15 1.46 5.08 -1.09 -2.57 114.58 117.33 2k1r h GLU 60 Ca 0.00 0.00 -0.08 0.00 -1.00 0.00 0.00 59.36 58.28 2k1r h GLU 60 Cb 0.71 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.95 2k1r h GLU 60 CO 0.05 0.12 -0.26 0.00 -1.00 0.00 0.00 179.01 177.93 2k1r h ALA 61 N 1.88 1.29 -0.11 3.43 0.00 -1.49 -1.97 119.26 122.28 2k1r h ALA 61 Ca -0.00 -0.31 -0.06 0.00 0.00 0.00 0.00 54.91 54.54 2k1r h ALA 61 Cb 0.61 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.31 2k1r h ALA 61 CO 0.02 0.48 -0.15 0.82 0.00 0.00 0.00 179.25 180.42 2k1r h ILE 62 N 0.24 1.37 0.00 0.00 1.08 -1.60 -3.11 117.51 115.49 2k1r h ILE 62 Ca 0.04 -1.36 0.00 0.00 -0.39 0.00 0.00 64.86 63.15 2k1r h ILE 62 Cb 0.60 2.00 0.00 0.00 -3.07 0.00 0.00 36.82 36.34 2k1r h ILE 62 CO 0.04 0.39 0.00 -0.67 -0.69 0.00 0.00 178.15 177.22 2k1r n ASP 63 N -4.58 0.00 0.07 1.72 2.03 -1.17 -3.13 116.55 111.49 2k1r n ASP 63 Ca -0.07 0.04 -0.04 0.00 0.52 0.00 0.00 54.79 55.24 2k1r n ASP 63 Cb 0.37 -0.32 0.16 0.00 -0.72 0.00 0.00 41.12 40.61 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 0.33 0.00 1.67 1.82 -1.28 -3.41 116.42 115.56 2k1r h ASP 64 Ca 0.00 -0.16 0.00 0.00 -0.39 0.00 0.00 57.03 56.48 2k1r h ASP 64 Cb 0.24 -0.09 0.00 0.00 0.68 0.00 0.00 39.33 40.16 2k1r h ASP 64 CO 0.00 0.76 0.00 1.15 -1.61 0.00 0.00 179.24 179.54 2k1r n MET 65 N -3.97 0.00 -2.81 0.28 0.00 -1.19 -5.11 117.12 104.32 2k1r n MET 65 Ca -0.02 0.00 -0.06 0.00 0.00 0.00 0.00 57.70 57.62 2k1r n MET 65 Cb 0.54 0.00 0.00 0.00 0.00 0.00 0.00 33.22 33.76 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 5.00 -0.31 3.46 3.17 0.00 -1.19 -5.06 105.19 110.26 2k1r n GLY 66 Ca 0.00 0.29 -0.24 0.00 0.00 0.00 0.00 46.02 46.07 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 0.79 1.78 -0.03 1.61 0.40 -1.20 -5.05 117.98 116.27 2k1r s PHE 67 Ca 0.30 -1.43 0.06 0.00 -0.60 0.00 0.00 56.93 55.26 2k1r s PHE 67 Cb 0.01 -1.03 -0.01 0.00 0.51 0.00 0.00 43.02 42.51 2k1r s PHE 67 CO -0.07 -0.50 -0.22 -0.51 0.70 0.00 0.00 175.22 174.63 2k1r s ASP 68 N -3.56 2.60 -0.19 1.36 1.01 -1.26 -4.55 116.67 112.08 2k1r s ASP 68 Ca 0.27 -0.42 -0.21 0.00 0.71 0.00 0.00 52.55 52.91 2k1r s ASP 68 Cb 0.02 -0.52 0.06 0.00 1.01 0.00 0.00 42.92 43.48 2k1r s ASP 68 CO 0.19 0.23 0.58 0.00 0.21 0.00 0.00 175.17 176.37 2k1r s ALA 69 N -0.27 -1.44 -0.02 5.23 0.00 -1.26 -1.42 121.76 122.58 2k1r s ALA 69 Ca 0.02 1.53 0.01 0.00 0.00 0.00 0.00 51.96 53.52 2k1r s ALA 69 Cb -0.11 -0.80 0.01 0.00 0.00 0.00 0.00 23.12 22.23 2k1r s ALA 69 CO 0.01 -0.28 -0.03 0.08 0.00 0.00 0.00 175.76 175.54 2k1r s VAL 70 N 0.06 0.32 0.18 0.00 1.01 -0.15 -4.96 120.40 116.86 2k1r s VAL 70 Ca -0.02 -0.10 -0.30 0.00 0.00 0.00 0.00 61.98 61.56 2k1r s VAL 70 Cb -0.04 -0.33 -0.08 0.00 0.00 0.00 0.00 36.38 35.94 2k1r s VAL 70 CO 0.02 0.13 1.13 -0.63 0.00 0.00 0.00 175.10 175.75 2k1r s ILE 71 N 0.38 3.79 -0.48 2.22 1.01 -1.26 -0.32 121.20 126.53 2k1r s ILE 71 Ca -0.04 1.52 0.05 0.00 0.00 0.00 0.00 60.65 62.18 2k1r s ILE 71 Cb -0.07 -3.97 0.22 0.00 0.01 0.00 0.00 42.46 38.64 2k1r s ILE 71 CO -0.01 0.25 0.85 1.41 0.00 0.00 0.00 174.94 177.45 2k1r n HIS 72 N 2.46 -3.22 0.44 3.97 8.25 -0.18 -4.83 115.22 122.11 2k1r n HIS 72 Ca 0.03 -1.42 0.05 0.00 -0.26 0.00 0.00 57.72 56.13 2k1r n HIS 72 Cb 0.46 1.47 0.04 0.00 1.12 0.00 0.00 29.99 33.08 2k1r n HIS 72 CO 0.00 0.00 0.00 -1.71 0.64 0.00 0.00 176.34 175.27