#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 0.53 3.41 3.03 0.00 -1.26 -4.96 105.19 105.93 2k1r n GLY 2 Ca 0.00 -1.45 -0.33 0.00 0.00 0.00 0.00 46.02 44.24 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 0.00 3.18 -0.26 1.61 -7.23 -1.26 -4.48 120.40 111.96 2k1r s VAL 3 Ca 0.00 -0.63 -0.09 0.00 -1.81 0.00 0.00 61.98 59.45 2k1r s VAL 3 Cb 0.00 -2.33 -0.04 0.00 0.56 0.00 0.00 36.38 34.57 2k1r s VAL 3 CO 0.00 0.53 0.12 0.21 -0.31 0.00 0.00 175.10 175.66 2k1r s ASN 4 N 0.17 5.59 -0.02 4.85 3.04 -0.32 -4.97 114.94 123.29 2k1r s ASN 4 Ca -0.07 -0.09 -0.00 0.00 0.04 0.00 0.00 52.86 52.74 2k1r s ASN 4 Cb -0.15 -2.02 -0.04 0.00 -1.54 0.00 0.00 41.25 37.51 2k1r s ASN 4 CO 0.05 -0.02 0.05 -0.94 -3.04 0.00 0.00 177.10 173.20 2k1r s SER 5 N 1.55 5.50 0.18 -4.21 1.04 -1.26 -1.10 113.70 115.40 2k1r s SER 5 Ca 0.06 0.11 -0.18 0.00 0.48 0.00 0.00 55.95 56.43 2k1r s SER 5 Cb -0.15 -1.54 0.03 0.00 0.10 0.00 0.00 66.02 64.46 2k1r s SER 5 CO 0.06 0.29 0.51 0.54 0.98 0.00 0.00 173.24 175.63 2k1r s VAL 6 N -1.12 0.03 -0.00 5.02 0.11 0.14 -5.00 120.40 119.57 2k1r s VAL 6 Ca 0.21 -0.70 0.07 0.00 -2.93 0.00 0.00 61.98 58.62 2k1r s VAL 6 Cb -0.12 -1.48 -0.02 0.00 -1.53 0.00 0.00 36.38 33.23 2k1r s VAL 6 CO 0.11 -0.13 -0.21 -0.89 -3.33 0.00 0.00 175.10 170.65 2k1r s THR 7 N -3.86 1.66 -0.02 5.04 2.01 -1.23 -1.24 115.64 117.99 2k1r s THR 7 Ca 0.08 -0.97 0.03 0.00 0.31 0.00 0.00 61.69 61.14 2k1r s THR 7 Cb -0.01 -1.39 0.00 0.00 0.01 0.00 0.00 72.50 71.11 2k1r s THR 7 CO -0.05 0.41 -0.09 -0.63 -0.69 0.00 0.00 174.62 173.57 2k1r s ILE 8 N -0.56 0.78 -0.75 1.82 1.01 0.32 -0.40 121.20 123.42 2k1r s ILE 8 Ca 0.08 -0.37 0.00 0.00 0.00 0.00 0.00 60.65 60.35 2k1r s ILE 8 Cb -0.08 -0.68 0.00 0.00 0.01 0.00 0.00 42.46 41.71 2k1r s ILE 8 CO -0.00 0.24 0.33 -1.54 0.00 0.00 0.00 174.94 173.96 2k1r n SER 9 N 3.17 0.79 -4.49 3.58 3.41 -0.39 -0.46 113.62 119.22 2k1r n SER 9 Ca -0.17 -1.05 -0.49 0.00 -0.26 0.00 0.00 58.87 56.90 2k1r n SER 9 Cb 0.55 -0.26 -0.06 0.00 -0.26 0.00 0.00 64.21 64.18 2k1r n SER 9 CO 0.00 0.00 0.00 0.52 -0.16 0.00 0.00 175.04 175.40 2k1r n VAL 10 N 0.36 0.24 0.84 -3.33 0.31 -1.24 -4.58 118.33 110.94 2k1r n VAL 10 Ca 0.00 -0.29 0.08 0.00 -0.01 0.00 0.00 64.34 64.13 2k1r n VAL 10 Cb 0.16 -1.83 0.44 0.00 -0.91 0.00 0.00 33.84 31.70 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 8.16 0.29 0.00 5.55 -0.58 -0.69 -3.70 120.64 129.67 2k1r n GLU 11 Ca 0.38 0.10 -0.01 0.00 -0.42 0.00 0.00 57.16 57.21 2k1r n GLU 11 Cb 0.27 -1.50 -0.01 0.00 -0.57 0.00 0.00 31.44 29.64 2k1r n GLU 11 CO 0.00 0.00 0.00 0.78 -0.48 0.00 0.00 177.13 177.43 2k1r h GLY 12 N 2.74 -0.10 -5.16 0.62 0.00 -1.89 -3.45 103.07 95.84 2k1r h GLY 12 Ca 0.00 0.04 -0.56 0.00 0.00 0.00 0.00 47.33 46.81 2k1r h GLY 12 CO 0.00 -0.04 0.95 1.06 0.00 0.00 0.00 176.54 178.51 2k1r s MET 13 N -1.79 4.22 0.00 4.80 -1.94 -1.26 -4.81 119.30 118.52 2k1r s MET 13 Ca -0.01 1.84 0.00 0.00 -1.71 0.00 0.00 55.69 55.80 2k1r s MET 13 Cb 0.00 -3.82 0.00 0.00 2.01 0.00 0.00 34.83 33.02 2k1r s MET 13 CO 0.04 -0.74 0.00 0.25 -0.01 0.00 0.00 175.02 174.57 2k1r n THR 14 N 5.36 0.00 0.00 2.05 -2.24 -1.26 -4.46 114.28 113.72 2k1r n THR 14 Ca 0.15 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.93 2k1r n THR 14 Cb 0.44 0.13 0.00 0.00 -2.10 0.00 0.00 70.33 68.80 2k1r n THR 14 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2k1r n ASN 16 N -2.08 0.00 0.00 0.00 0.23 -1.26 -5.03 115.26 107.12 2k1r n ASN 16 Ca 0.00 0.00 0.02 0.00 -0.53 0.00 0.00 54.58 54.07 2k1r n ASN 16 Cb 0.00 0.00 0.12 0.00 -2.08 0.00 0.00 39.78 37.82 2k1r n ASN 16 CO 0.00 0.00 0.00 -1.20 -0.93 0.00 0.00 177.26 175.13 2k1r n SER 17 N 0.00 0.00 0.18 0.53 7.64 -1.26 -1.02 113.62 119.69 2k1r n SER 17 Ca 0.00 -0.20 0.04 0.00 1.01 0.00 0.00 58.87 59.72 2k1r n SER 17 Cb 0.00 0.00 0.43 0.00 -1.01 0.00 0.00 64.21 63.63 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 0.09 1.21 -0.57 0.00 -1.51 -1.50 -2.96 116.25 111.02 2k1r h VAL 19 Ca 0.02 -0.56 -0.01 0.00 -1.23 0.00 0.00 66.70 64.91 2k1r h VAL 19 Cb 0.40 0.32 -0.03 0.00 -2.13 0.00 0.00 31.29 29.85 2k1r h VAL 19 CO 0.03 0.24 0.30 -0.25 -1.23 0.00 0.00 177.57 176.66 2k1r h TRP 20 N 0.96 0.79 -0.52 5.19 7.01 -1.73 -2.08 115.95 125.56 2k1r h TRP 20 Ca 0.24 -0.03 0.05 0.00 2.11 0.00 0.00 58.89 61.26 2k1r h TRP 20 Cb 0.06 -0.25 -0.03 0.00 -2.10 0.00 0.00 29.16 26.84 2k1r h TRP 20 CO 0.01 0.59 0.35 1.15 -2.79 0.00 0.00 178.44 177.74 2k1r h THR 21 N 0.76 1.00 -0.03 2.65 2.02 -1.52 0.30 112.91 118.09 2k1r h THR 21 Ca 0.20 -0.17 -0.01 0.00 0.77 0.00 0.00 66.41 67.20 2k1r h THR 21 Cb 0.07 0.45 -0.00 0.00 -1.74 0.00 0.00 68.15 66.94 2k1r h THR 21 CO -0.03 0.09 -0.00 0.40 0.37 0.00 0.00 175.52 176.35 2k1r h ILE 22 N 0.50 1.26 -0.30 3.11 1.08 -1.30 0.18 117.51 122.04 2k1r h ILE 22 Ca 0.22 -0.80 -0.00 0.00 -0.39 0.00 0.00 64.86 63.89 2k1r h ILE 22 Cb 0.24 1.74 -0.02 0.00 -3.07 0.00 0.00 36.82 35.72 2k1r h ILE 22 CO -0.06 0.21 0.17 -0.08 -0.69 0.00 0.00 178.15 177.70 2k1r h GLU 23 N -0.26 0.41 0.03 2.37 4.81 -0.90 -0.22 114.58 120.82 2k1r h GLU 23 Ca 0.01 -0.03 -0.00 0.00 -0.13 0.00 0.00 59.36 59.20 2k1r h GLU 23 Cb 0.34 -0.09 0.00 0.00 0.63 0.00 0.00 28.75 29.64 2k1r h GLU 23 CO 0.00 0.30 -0.02 0.37 -0.73 0.00 0.00 179.01 178.94 2k1r h GLN 24 N 0.42 -0.04 -0.45 1.92 -0.00 -0.89 -1.57 115.11 114.48 2k1r h GLN 24 Ca 0.11 0.00 -0.12 0.00 -0.00 0.00 0.00 58.65 58.64 2k1r h GLN 24 Cb 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 27.48 27.49 2k1r h GLN 24 CO -0.02 0.46 -0.18 1.96 0.00 0.00 0.00 178.83 181.05 2k1r h GLN 25 N -0.57 0.93 0.01 1.69 1.08 -0.68 -2.36 115.11 115.20 2k1r h GLN 25 Ca -0.00 -0.39 -0.00 0.00 -1.45 0.00 0.00 58.65 56.80 2k1r h GLN 25 Cb 0.53 -0.03 0.00 0.00 -0.05 0.00 0.00 27.48 27.92 2k1r h GLN 25 CO 0.01 1.05 -0.01 0.82 -0.95 0.00 0.00 178.83 179.75 2k1r h ILE 26 N 0.77 1.46 -0.46 2.54 1.08 -1.18 -3.25 117.51 118.46 2k1r h ILE 26 Ca 0.11 -1.45 0.13 0.00 -0.39 0.00 0.00 64.86 63.26 2k1r h ILE 26 Cb 0.75 2.43 -0.02 0.00 -3.07 0.00 0.00 36.82 36.92 2k1r h ILE 26 CO 0.06 0.37 0.50 1.23 -0.69 0.00 0.00 178.15 179.62 2k1r h GLY 27 N -0.64 0.00 1.44 5.37 0.00 -1.31 0.70 103.07 108.63 2k1r h GLY 27 Ca -0.00 0.00 0.05 0.00 0.00 0.00 0.00 47.33 47.38 2k1r h GLY 27 CO 0.00 0.00 0.25 1.70 0.00 0.00 0.00 176.54 178.50 2k1r h LYS 28 N 0.00 0.28 0.00 4.80 3.64 -1.45 -3.17 116.57 120.67 2k1r h LYS 28 Ca 0.22 -0.02 -0.01 0.00 -1.27 0.00 0.00 60.65 59.57 2k1r h LYS 28 Cb 1.21 -0.06 -0.00 0.00 -0.41 0.00 0.00 32.23 32.97 2k1r h LYS 28 CO -0.00 0.18 -0.05 0.28 -2.27 0.00 0.00 179.45 177.59 2k1r h VAL 29 N 0.28 0.08 0.00 2.00 2.07 -1.02 -3.48 116.25 116.20 2k1r h VAL 29 Ca 0.16 -1.08 0.00 0.00 0.82 0.00 0.00 66.70 66.60 2k1r h VAL 29 Cb 0.29 2.01 0.00 0.00 -1.52 0.00 0.00 31.29 32.07 2k1r h VAL 29 CO -0.03 0.05 0.00 -3.20 0.02 0.00 0.00 177.57 174.40 2k1r n ASN 30 N -3.11 0.00 0.12 0.57 2.85 -1.20 -4.72 115.26 109.77 2k1r n ASN 30 Ca 0.04 0.00 -0.02 0.00 -0.11 0.00 0.00 54.58 54.48 2k1r n ASN 30 Cb 0.53 0.00 0.16 0.00 1.24 0.00 0.00 39.78 41.72 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 0.09 -5.48 8.20 0.00 -1.88 -3.45 103.07 100.55 2k1r h GLY 31 Ca 0.00 -0.11 -0.72 0.00 0.00 0.00 0.00 47.33 46.49 2k1r h GLY 31 CO 0.00 0.10 -0.06 1.55 0.00 0.00 0.00 176.54 178.13 2k1r n VAL 32 N -3.84 0.39 -0.04 4.60 3.14 -1.26 -0.73 118.33 120.59 2k1r n VAL 32 Ca -0.02 -0.10 -0.03 0.00 -2.96 0.00 0.00 64.34 61.24 2k1r n VAL 32 Cb 0.61 0.00 -0.07 0.00 -1.06 0.00 0.00 33.84 33.31 2k1r n VAL 32 CO 0.00 0.00 0.00 1.41 -6.46 0.00 0.00 176.83 171.78 2k1r n HIS 33 N 1.13 0.00 -3.67 1.45 8.25 0.70 -4.80 115.22 118.28 2k1r n HIS 33 Ca 0.19 0.00 -0.09 0.00 -0.26 0.00 0.00 57.72 57.56 2k1r n HIS 33 Cb 0.11 -0.42 -0.09 0.00 1.12 0.00 0.00 29.99 30.71 2k1r n HIS 33 CO 0.00 0.00 0.00 -1.58 0.64 0.00 0.00 176.34 175.40 2k1r s HIS 34 N -2.32 -0.82 -0.11 4.41 2.46 -0.58 -4.98 115.29 113.35 2k1r s HIS 34 Ca -0.04 1.69 -0.00 0.00 0.47 0.00 0.00 55.06 57.18 2k1r s HIS 34 Cb 0.03 0.44 -0.02 0.00 -0.13 0.00 0.00 32.58 32.90 2k1r s HIS 34 CO 0.39 -0.43 -0.11 -1.50 -2.47 0.00 0.00 174.74 170.62 2k1r s ILE 35 N 1.48 3.28 0.03 0.89 -1.16 -1.26 -1.00 121.20 123.46 2k1r s ILE 35 Ca -0.09 -0.60 0.03 0.00 -0.51 0.00 0.00 60.65 59.48 2k1r s ILE 35 Cb -0.07 -2.37 -0.02 0.00 0.61 0.00 0.00 42.46 40.61 2k1r s ILE 35 CO -0.16 0.54 -0.10 -0.75 -2.81 0.00 0.00 174.94 171.66 2k1r s LYS 36 N 0.02 0.68 -0.08 3.50 2.20 0.05 -5.02 119.74 121.10 2k1r s LYS 36 Ca -0.03 -0.66 -0.02 0.00 -0.36 0.00 0.00 55.97 54.90 2k1r s LYS 36 Cb -0.14 -0.60 0.03 0.00 -1.51 0.00 0.00 37.83 35.61 2k1r s LYS 36 CO 0.04 0.14 0.04 0.14 -0.36 0.00 0.00 175.35 175.35 2k1r s VAL 37 N -0.91 0.14 -1.13 4.02 -7.23 -1.26 -0.83 120.40 113.19 2k1r s VAL 37 Ca -0.03 0.16 -0.09 0.00 -1.81 0.00 0.00 61.98 60.21 2k1r s VAL 37 Cb -0.08 -0.43 0.27 0.00 0.56 0.00 0.00 36.38 36.70 2k1r s VAL 37 CO 0.01 0.13 1.18 -1.20 -0.31 0.00 0.00 175.10 174.91 2k1r n SER 38 N 5.21 5.52 0.23 4.85 7.64 -0.14 -4.91 113.62 132.02 2k1r n SER 38 Ca -0.06 -3.05 0.16 0.00 1.01 0.00 0.00 58.87 56.94 2k1r n SER 38 Cb 0.50 -1.40 0.80 0.00 -1.01 0.00 0.00 64.21 63.09 2k1r n SER 38 CO 0.00 0.00 0.00 0.17 -3.01 0.00 0.00 175.04 172.20 2k1r h LEU 39 N 7.02 0.00 -1.72 -3.43 -0.00 -1.81 0.47 115.31 115.84 2k1r h LEU 39 Ca 0.20 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 58.08 2k1r h LEU 39 Cb 0.86 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.52 2k1r h LEU 39 CO 1.07 0.00 0.00 -1.84 -0.00 0.00 0.00 178.44 177.67 2k1r n GLU 40 N -2.61 2.12 0.00 0.17 0.00 -1.26 -4.27 120.64 114.79 2k1r n GLU 40 Ca -0.01 -1.70 0.00 0.00 0.00 0.00 0.00 57.16 55.45 2k1r n GLU 40 Cb 0.10 -1.45 0.00 0.00 0.00 0.00 0.00 31.44 30.09 2k1r n GLU 40 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.13 177.52 2k1r n GLU 41 N 0.91 2.86 -2.40 3.44 1.02 -0.43 -5.08 120.64 120.96 2k1r n GLU 41 Ca 0.17 0.00 -0.07 0.00 -0.02 0.00 0.00 57.16 57.24 2k1r n GLU 41 Cb 0.46 -0.87 0.03 0.00 -0.02 0.00 0.00 31.44 31.05 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 -1.61 -1.61 -4.01 3.49 5.02 0.02 -5.09 118.16 114.37 2k1r n LYS 42 Ca 0.00 0.39 -0.08 0.00 -2.02 0.00 0.00 58.31 56.61 2k1r n LYS 42 Cb 0.37 -3.65 -0.09 0.00 -0.02 0.00 0.00 35.03 31.64 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 -3.31 0.36 -0.13 4.39 2.20 -1.21 -3.59 114.94 113.64 2k1r s ASN 43 Ca 0.15 -0.84 0.02 0.00 -0.94 0.00 0.00 52.86 51.25 2k1r s ASN 43 Cb -0.02 0.23 0.01 0.00 -2.00 0.00 0.00 41.25 39.47 2k1r s ASN 43 CO 0.34 -0.60 -0.18 0.00 -2.94 0.00 0.00 177.10 173.72 2k1r s ALA 44 N -3.61 1.98 -0.12 3.54 0.00 0.40 -0.97 121.76 122.97 2k1r s ALA 44 Ca 0.04 -0.93 0.02 0.00 0.00 0.00 0.00 51.96 51.08 2k1r s ALA 44 Cb 0.05 -0.96 -0.01 0.00 0.00 0.00 0.00 23.12 22.21 2k1r s ALA 44 CO -0.09 -0.13 -0.19 0.99 0.00 0.00 0.00 175.76 176.34 2k1r s THR 45 N 1.03 2.51 -0.04 0.00 2.01 -0.01 -0.52 115.64 120.62 2k1r s THR 45 Ca -0.04 -0.85 -0.06 0.00 0.31 0.00 0.00 61.69 61.05 2k1r s THR 45 Cb -0.15 -2.01 0.01 0.00 0.01 0.00 0.00 72.50 70.36 2k1r s THR 45 CO -0.04 0.54 0.16 -0.51 -0.69 0.00 0.00 174.62 174.08 2k1r s ILE 46 N 0.39 0.02 -0.12 1.82 2.07 -0.38 -0.77 121.20 124.24 2k1r s ILE 46 Ca -0.14 -0.20 0.00 0.00 -1.41 0.00 0.00 60.65 58.90 2k1r s ILE 46 Cb -0.17 -0.30 -0.02 0.00 0.13 0.00 0.00 42.46 42.10 2k1r s ILE 46 CO 0.07 -0.11 -0.12 -0.63 -1.91 0.00 0.00 174.94 172.24 2k1r s ILE 47 N -0.34 3.17 0.04 2.00 1.01 -0.17 -0.69 121.20 126.22 2k1r s ILE 47 Ca -0.04 -0.63 -0.02 0.00 0.00 0.00 0.00 60.65 59.96 2k1r s ILE 47 Cb -0.03 -2.32 -0.03 0.00 0.01 0.00 0.00 42.46 40.09 2k1r s ILE 47 CO 0.01 0.53 0.00 -0.72 0.00 0.00 0.00 174.94 174.76 2k1r s TYR 48 N 0.13 0.39 -0.31 3.97 -0.85 -0.26 -0.21 117.35 120.21 2k1r s TYR 48 Ca -0.06 -0.82 -0.29 0.00 -0.52 0.00 0.00 57.07 55.38 2k1r s TYR 48 Cb -0.15 -0.28 0.01 0.00 0.38 0.00 0.00 41.96 41.91 2k1r s TYR 48 CO 0.04 -0.34 1.23 0.34 -1.52 0.00 0.00 175.55 175.30 2k1r s ASP 49 N -2.42 6.75 0.00 -0.18 2.15 0.09 -1.17 116.67 121.89 2k1r s ASP 49 Ca -0.01 1.14 0.19 0.00 0.43 0.00 0.00 52.55 54.30 2k1r s ASP 49 Cb 0.02 -2.54 0.94 0.00 -0.30 0.00 0.00 42.92 41.03 2k1r s ASP 49 CO -0.07 -1.02 1.58 -0.81 -0.17 0.00 0.00 175.17 174.68 2k1r n PRO 50 N 7.20 0.24 0.11 4.34 -0.04 -1.26 -2.93 135.00 142.66 2k1r n PRO 50 Ca 0.14 0.12 0.01 0.00 -0.04 0.00 0.00 63.50 63.72 2k1r n PRO 50 Cb 0.47 -1.50 0.33 0.00 -0.04 0.00 0.00 33.50 32.76 2k1r n PRO 50 CO 0.00 0.00 0.00 0.87 -0.04 0.00 0.00 175.50 176.33 2k1r h LYS 51 N 0.00 0.23 0.00 0.54 1.57 -1.92 -3.36 116.57 113.62 2k1r h LYS 51 Ca 0.00 -0.07 0.00 0.00 -1.87 0.00 0.00 60.65 58.71 2k1r h LYS 51 Cb 0.19 -0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.48 2k1r h LYS 51 CO 0.00 0.45 -0.31 1.47 -0.57 0.00 0.00 179.45 180.49 2k1r n LEU 52 N -4.18 0.31 -3.73 2.94 -0.00 -1.20 -5.09 117.00 106.04 2k1r n LEU 52 Ca -0.01 -1.01 -0.13 0.00 -0.00 0.00 0.00 56.01 54.85 2k1r n LEU 52 Cb 0.34 -0.04 -0.09 0.00 -0.00 0.00 0.00 43.42 43.63 2k1r n LEU 52 CO 0.39 0.25 0.09 -1.58 -0.00 0.00 0.00 177.39 176.54 2k1r s GLN 53 N -0.32 0.56 0.14 1.47 0.74 -1.15 -4.75 119.66 116.36 2k1r s GLN 53 Ca 0.03 0.35 0.03 0.00 0.05 0.00 0.00 55.36 55.82 2k1r s GLN 53 Cb 0.03 0.27 -0.04 0.00 1.10 0.00 0.00 33.01 34.36 2k1r s GLN 53 CO 0.00 -0.11 -0.06 0.95 -0.55 0.00 0.00 175.29 175.53 2k1r s THR 54 N -0.28 0.90 0.50 -0.34 -4.23 -1.26 -4.41 115.64 106.52 2k1r s THR 54 Ca -0.04 -2.00 0.15 0.00 -1.18 0.00 0.00 61.69 58.61 2k1r s THR 54 Cb -0.03 -1.89 0.26 0.00 1.34 0.00 0.00 72.50 72.18 2k1r s THR 54 CO 0.02 -0.69 2.13 -0.65 -0.54 0.00 0.00 174.62 174.89 2k1r h PRO 55 N 2.80 0.06 -0.89 3.99 0.11 -2.02 -1.36 132.00 134.69 2k1r h PRO 55 Ca -0.36 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.75 2k1r h PRO 55 Cb 1.19 -0.01 -0.04 0.00 0.11 0.00 0.00 31.00 32.24 2k1r h PRO 55 CO 0.64 0.05 0.57 -0.22 -0.21 0.00 0.00 178.00 178.83 2k1r h LYS 56 N 0.06 1.19 -0.08 1.05 1.63 -1.99 -1.53 116.57 116.89 2k1r h LYS 56 Ca 0.02 -0.09 -0.08 0.00 -0.85 0.00 0.00 60.65 59.65 2k1r h LYS 56 Cb 0.01 -0.26 -0.01 0.00 -0.60 0.00 0.00 32.23 31.37 2k1r h LYS 56 CO -0.00 0.81 -0.30 1.15 -3.45 0.00 0.00 179.45 177.66 2k1r h THR 57 N 1.22 1.25 0.05 1.00 2.02 -1.67 -0.34 112.91 116.44 2k1r h THR 57 Ca 0.32 -1.16 -0.00 0.00 0.77 0.00 0.00 66.41 66.34 2k1r h THR 57 Cb -0.10 1.51 0.00 0.00 -1.74 0.00 0.00 68.15 67.82 2k1r h THR 57 CO -0.07 0.34 -0.02 -0.07 0.37 0.00 0.00 175.52 176.07 2k1r h LEU 58 N 0.14 -0.06 -0.80 2.58 4.07 -1.06 -2.61 115.31 117.58 2k1r h LEU 58 Ca 0.02 -0.31 0.02 0.00 0.08 0.00 0.00 57.88 57.69 2k1r h LEU 58 Cb 0.60 0.01 -0.05 0.00 1.08 0.00 0.00 40.66 42.31 2k1r h LEU 58 CO 0.04 0.29 0.51 1.56 -1.08 0.00 0.00 178.44 179.76 2k1r h GLN 59 N -0.41 0.99 0.00 1.13 1.08 -1.03 -2.29 115.11 114.58 2k1r h GLN 59 Ca -0.01 -0.06 -0.02 0.00 -1.45 0.00 0.00 58.65 57.11 2k1r h GLN 59 Cb 0.37 -0.22 -0.00 0.00 -0.05 0.00 0.00 27.48 27.57 2k1r h GLN 59 CO 0.01 0.65 -0.09 1.49 -0.95 0.00 0.00 178.83 179.94 2k1r h GLU 60 N 1.02 0.00 -0.34 1.46 4.81 -1.10 -1.96 114.58 118.46 2k1r h GLU 60 Ca 0.31 0.00 -0.16 0.00 -0.13 0.00 0.00 59.36 59.38 2k1r h GLU 60 Cb -0.03 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.34 2k1r h GLU 60 CO -0.10 0.09 -0.43 0.00 -0.73 0.00 0.00 179.01 177.84 2k1r h ALA 61 N 1.91 0.59 -0.11 2.92 0.00 -1.00 -3.28 119.26 120.29 2k1r h ALA 61 Ca -0.00 -0.47 -0.18 0.00 0.00 0.00 0.00 54.91 54.25 2k1r h ALA 61 Cb 0.33 -0.11 -0.00 0.00 0.00 0.00 0.00 17.79 18.01 2k1r h ALA 61 CO 0.01 0.68 -0.70 0.82 0.00 0.00 0.00 179.25 180.06 2k1r h ILE 62 N 0.69 1.35 0.00 0.00 1.08 -1.35 -3.36 117.51 115.92 2k1r h ILE 62 Ca 0.05 -2.05 -0.02 0.00 -0.39 0.00 0.00 64.86 62.45 2k1r h ILE 62 Cb 1.02 2.03 -0.00 0.00 -3.07 0.00 0.00 36.82 36.80 2k1r h ILE 62 CO 0.10 0.63 -0.08 -0.78 -0.69 0.00 0.00 178.15 177.32 2k1r h ASP 63 N 0.34 0.00 -0.82 1.72 1.82 -1.43 -2.22 116.42 115.83 2k1r h ASP 63 Ca -0.03 0.00 0.10 0.00 -0.39 0.00 0.00 57.03 56.71 2k1r h ASP 63 Cb 1.28 0.00 -0.07 0.00 0.68 0.00 0.00 39.33 41.22 2k1r h ASP 63 CO 0.13 0.08 0.46 0.44 -1.61 0.00 0.00 179.24 178.74 2k1r h ASP 64 N 0.00 0.65 -1.76 2.28 5.19 -1.71 -3.43 116.42 117.64 2k1r h ASP 64 Ca -0.00 0.05 0.00 0.00 -0.62 0.00 0.00 57.03 56.46 2k1r h ASP 64 Cb 0.30 -0.07 0.00 0.00 0.18 0.00 0.00 39.33 39.74 2k1r h ASP 64 CO 0.01 0.37 0.00 0.23 -3.12 0.00 0.00 179.24 176.73 2k1r n MET 65 N -4.76 -0.07 -2.70 3.56 2.81 -0.84 -5.02 117.12 110.10 2k1r n MET 65 Ca 0.14 0.00 -0.33 0.00 -1.81 0.00 0.00 57.70 55.70 2k1r n MET 65 Cb 0.28 0.00 -0.01 0.00 -0.71 0.00 0.00 33.22 32.79 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 4.58 5.83 3.14 3.03 0.00 -1.26 -5.04 105.19 115.47 2k1r n GLY 66 Ca 0.00 -2.69 -0.28 0.00 0.00 0.00 0.00 46.02 43.05 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 -3.81 1.93 -0.01 1.61 0.08 -1.26 -4.99 117.98 111.52 2k1r s PHE 67 Ca 0.46 -0.65 -0.25 0.00 0.12 0.00 0.00 56.93 56.61 2k1r s PHE 67 Cb 0.28 -1.31 -0.05 0.00 -0.57 0.00 0.00 43.02 41.37 2k1r s PHE 67 CO -0.17 -0.26 0.75 0.34 -0.10 0.00 0.00 175.22 175.79 2k1r s ASP 68 N 0.23 7.12 -0.16 1.36 2.15 -1.26 -4.76 116.67 121.35 2k1r s ASP 68 Ca -0.10 1.35 -0.08 0.00 0.43 0.00 0.00 52.55 54.15 2k1r s ASP 68 Cb -0.14 -2.45 0.06 0.00 -0.30 0.00 0.00 42.92 40.09 2k1r s ASP 68 CO 0.04 -0.06 0.38 0.00 -0.17 0.00 0.00 175.17 175.37 2k1r s ALA 69 N 0.37 -0.96 0.03 3.66 0.00 -1.26 -1.70 121.76 121.89 2k1r s ALA 69 Ca 0.39 1.41 0.02 0.00 0.00 0.00 0.00 51.96 53.78 2k1r s ALA 69 Cb -0.19 -0.96 -0.02 0.00 0.00 0.00 0.00 23.12 21.95 2k1r s ALA 69 CO 0.21 -0.37 -0.07 0.08 0.00 0.00 0.00 175.76 175.62 2k1r s VAL 70 N 1.66 0.48 0.14 0.00 1.01 -1.26 -4.94 120.40 117.49 2k1r s VAL 70 Ca -0.07 -0.87 -0.30 0.00 0.00 0.00 0.00 61.98 60.73 2k1r s VAL 70 Cb -0.10 -0.53 -0.06 0.00 0.00 0.00 0.00 36.38 35.69 2k1r s VAL 70 CO -0.12 -0.28 0.97 -0.63 0.00 0.00 0.00 175.10 175.05 2k1r s ILE 71 N -1.10 4.37 0.00 2.22 1.01 -1.26 -1.27 121.20 125.17 2k1r s ILE 71 Ca -0.08 2.03 0.00 0.00 0.00 0.00 0.00 60.65 62.61 2k1r s ILE 71 Cb -0.08 -4.30 0.00 0.00 0.01 0.00 0.00 42.46 38.09 2k1r s ILE 71 CO 0.00 0.34 0.00 1.57 0.00 0.00 0.00 174.94 176.86 2k1r n HIS 72 N 2.53 0.00 -1.12 3.97 -0.00 0.47 -4.93 115.22 116.14 2k1r n HIS 72 Ca 0.02 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.20 2k1r n HIS 72 Cb 0.48 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 30.35 2k1r n HIS 72 CO 0.00 0.00 0.00 0.27 0.46 0.00 0.00 176.34 177.07