#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 1.51 3.53 -5.12 0.00 -1.26 -5.15 105.19 98.71 2k1r n GLY 2 Ca 0.00 -2.13 -0.25 0.00 0.00 0.00 0.00 46.02 43.64 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 -1.62 2.05 0.20 1.61 -7.23 -1.26 -4.52 120.40 109.64 2k1r s VAL 3 Ca 0.42 -2.15 -0.13 0.00 -1.81 0.00 0.00 61.98 58.31 2k1r s VAL 3 Cb -0.03 -2.68 0.00 0.00 0.56 0.00 0.00 36.38 34.23 2k1r s VAL 3 CO 0.27 -0.18 0.43 0.21 -0.31 0.00 0.00 175.10 175.53 2k1r s ASN 4 N -3.59 -0.10 0.10 4.85 2.47 -1.00 -4.84 114.94 112.82 2k1r s ASN 4 Ca 0.33 -0.76 -0.15 0.00 0.42 0.00 0.00 52.86 52.70 2k1r s ASN 4 Cb 0.04 0.53 0.03 0.00 -1.45 0.00 0.00 41.25 40.40 2k1r s ASN 4 CO 0.16 -1.03 0.35 -0.94 -3.72 0.00 0.00 177.10 171.92 2k1r s SER 5 N -2.95 -0.16 0.08 -4.21 1.04 -1.26 -1.14 113.70 105.10 2k1r s SER 5 Ca 0.16 -0.32 -0.21 0.00 0.48 0.00 0.00 55.95 56.06 2k1r s SER 5 Cb 0.00 0.43 0.05 0.00 0.10 0.00 0.00 66.02 66.60 2k1r s SER 5 CO 0.02 -0.77 0.50 0.54 0.98 0.00 0.00 173.24 174.51 2k1r s VAL 6 N -3.48 0.04 -0.05 5.02 0.11 -0.66 -5.02 120.40 116.36 2k1r s VAL 6 Ca 0.01 -0.29 0.06 0.00 -2.93 0.00 0.00 61.98 58.84 2k1r s VAL 6 Cb 0.02 -1.02 -0.01 0.00 -1.53 0.00 0.00 36.38 33.84 2k1r s VAL 6 CO -0.09 -0.16 -0.24 -0.89 -3.33 0.00 0.00 175.10 170.38 2k1r s THR 7 N -2.91 2.16 -0.06 5.04 2.01 -1.26 -2.09 115.64 118.53 2k1r s THR 7 Ca -0.03 -1.04 0.00 0.00 0.31 0.00 0.00 61.69 60.93 2k1r s THR 7 Cb -0.00 -1.78 0.02 0.00 0.01 0.00 0.00 72.50 70.76 2k1r s THR 7 CO -0.05 0.57 -0.03 -0.63 -0.69 0.00 0.00 174.62 173.79 2k1r s ILE 8 N -0.32 0.52 -0.49 1.82 1.01 0.04 -1.03 121.20 122.74 2k1r s ILE 8 Ca 0.01 -0.05 -0.27 0.00 0.00 0.00 0.00 60.65 60.34 2k1r s ILE 8 Cb -0.12 -0.58 -0.02 0.00 0.01 0.00 0.00 42.46 41.74 2k1r s ILE 8 CO 0.02 0.25 1.81 -0.55 0.00 0.00 0.00 174.94 176.47 2k1r s SER 9 N 1.32 5.57 -1.14 3.58 0.15 0.74 -0.09 113.70 123.82 2k1r s SER 9 Ca -0.05 0.74 -0.13 0.00 0.70 0.00 0.00 55.95 57.21 2k1r s SER 9 Cb -0.14 -2.53 0.19 0.00 -1.71 0.00 0.00 66.02 61.84 2k1r s SER 9 CO -0.02 -2.07 1.31 -0.69 1.20 0.00 0.00 173.24 172.97 2k1r s VAL 10 N 8.04 5.22 0.41 4.45 1.01 0.53 -0.22 120.40 139.84 2k1r s VAL 10 Ca 0.72 -2.68 0.23 0.00 0.00 0.00 0.00 61.98 60.24 2k1r s VAL 10 Cb -0.16 -4.82 0.42 0.00 0.00 0.00 0.00 36.38 31.82 2k1r s VAL 10 CO 0.26 -1.50 1.73 -0.33 0.00 0.00 0.00 175.10 175.26 2k1r h GLU 11 N 7.26 0.28 -0.48 2.72 4.39 -1.48 -1.40 114.58 125.86 2k1r h GLU 11 Ca 0.26 -0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.95 2k1r h GLU 11 Cb 0.90 -0.06 0.00 0.00 -0.10 0.00 0.00 28.75 29.48 2k1r h GLU 11 CO 1.16 0.18 0.00 0.41 -1.16 0.00 0.00 179.01 179.61 2k1r n GLY 12 N -1.50 1.14 3.10 -3.84 0.00 -0.98 -4.86 105.19 98.26 2k1r n GLY 12 Ca 0.29 -0.42 -0.30 0.00 0.00 0.00 0.00 46.02 45.59 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 -1.60 2.49 0.00 1.61 -2.45 -0.53 -4.83 119.30 114.00 2k1r s MET 13 Ca 0.26 -0.67 0.00 0.00 -1.25 0.00 0.00 55.69 54.03 2k1r s MET 13 Cb 0.15 -2.05 0.00 0.00 1.25 0.00 0.00 34.83 34.18 2k1r s MET 13 CO 0.15 -0.02 0.00 -2.37 1.05 0.00 0.00 175.02 173.83 2k1r n THR 14 N 4.06 0.00 0.00 10.11 5.66 -1.26 -4.47 114.28 128.38 2k1r n THR 14 Ca -0.20 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 60.80 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 -0.22 0.00 0.02 0.00 2.85 -1.26 -4.94 115.26 111.71 2k1r n ASN 16 Ca 0.00 0.00 0.11 0.00 -0.11 0.00 0.00 54.58 54.58 2k1r n ASN 16 Cb 0.00 0.00 -0.12 0.00 1.24 0.00 0.00 39.78 40.90 2k1r n ASN 16 CO 0.00 0.00 0.00 -1.20 -2.11 0.00 0.00 177.26 173.95 2k1r n SER 17 N -0.72 0.23 -0.08 1.20 7.64 -1.26 -3.54 113.62 117.10 2k1r n SER 17 Ca 0.00 0.06 -0.09 0.00 1.01 0.00 0.00 58.87 59.85 2k1r n SER 17 Cb 0.00 1.59 -0.02 0.00 -1.01 0.00 0.00 64.21 64.76 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 -0.30 1.14 -0.25 0.00 -1.51 -1.92 -2.20 116.25 111.21 2k1r h VAL 19 Ca 0.15 -0.39 -0.06 0.00 -1.23 0.00 0.00 66.70 65.17 2k1r h VAL 19 Cb 0.54 -0.09 -0.01 0.00 -2.13 0.00 0.00 31.29 29.60 2k1r h VAL 19 CO -0.48 0.21 -0.09 -0.25 -1.23 0.00 0.00 177.57 175.72 2k1r h TRP 20 N 1.13 0.42 -0.84 5.19 7.01 -1.54 -2.66 115.95 124.65 2k1r h TRP 20 Ca 0.37 -0.05 0.09 0.00 2.11 0.00 0.00 58.89 61.40 2k1r h TRP 20 Cb 0.03 -0.12 -0.06 0.00 -2.10 0.00 0.00 29.16 26.91 2k1r h TRP 20 CO -0.02 0.49 0.55 1.15 -2.79 0.00 0.00 178.44 177.82 2k1r h THR 21 N 0.38 0.98 0.37 2.65 2.02 -0.47 -2.40 112.91 116.43 2k1r h THR 21 Ca 0.08 -0.29 -0.00 0.00 0.77 0.00 0.00 66.41 66.96 2k1r h THR 21 Cb 0.40 0.07 -0.02 0.00 -1.74 0.00 0.00 68.15 66.86 2k1r h THR 21 CO 0.02 0.15 -0.34 0.40 0.37 0.00 0.00 175.52 176.13 2k1r h ILE 22 N 0.84 0.31 -0.24 3.11 1.08 -1.45 -1.12 117.51 120.04 2k1r h ILE 22 Ca 0.38 0.00 0.02 0.00 -0.39 0.00 0.00 64.86 64.87 2k1r h ILE 22 Cb 0.37 0.31 -0.01 0.00 -3.07 0.00 0.00 36.82 34.41 2k1r h ILE 22 CO -0.15 0.00 0.16 -0.08 -0.69 0.00 0.00 178.15 177.39 2k1r h GLU 23 N -0.72 0.24 -0.07 2.37 4.81 -1.54 0.00 114.58 119.68 2k1r h GLU 23 Ca -0.03 -0.01 -0.03 0.00 -0.13 0.00 0.00 59.36 59.15 2k1r h GLU 23 Cb 0.64 -0.05 -0.00 0.00 0.63 0.00 0.00 28.75 29.97 2k1r h GLU 23 CO -0.04 0.16 -0.09 1.96 -0.73 0.00 0.00 179.01 180.27 2k1r h GLN 24 N 0.25 0.18 -0.18 1.92 1.08 -1.15 -2.84 115.11 114.37 2k1r h GLN 24 Ca 0.10 -0.10 -0.22 0.00 -1.45 0.00 0.00 58.65 56.98 2k1r h GLN 24 Cb 0.08 0.01 0.01 0.00 -0.05 0.00 0.00 27.48 27.53 2k1r h GLN 24 CO -0.02 0.65 -0.73 1.96 -0.95 0.00 0.00 178.83 179.74 2k1r h GLN 25 N -0.28 0.81 -0.07 1.46 1.08 -0.75 -3.34 115.11 114.02 2k1r h GLN 25 Ca 0.01 -0.63 -0.03 0.00 -1.45 0.00 0.00 58.65 56.55 2k1r h GLN 25 Cb 0.63 0.12 -0.00 0.00 -0.05 0.00 0.00 27.48 28.18 2k1r h GLN 25 CO 0.02 1.24 -0.08 0.82 -0.95 0.00 0.00 178.83 179.88 2k1r h ILE 26 N 0.57 1.38 0.00 2.54 1.08 -1.14 -3.01 117.51 118.92 2k1r h ILE 26 Ca -0.04 -1.26 0.00 0.00 -0.39 0.00 0.00 64.86 63.17 2k1r h ILE 26 Cb 1.36 2.06 0.00 0.00 -3.07 0.00 0.00 36.82 37.16 2k1r h ILE 26 CO 0.15 0.35 0.14 0.61 -0.69 0.00 0.00 178.15 178.71 2k1r n GLY 27 N 0.25 -0.45 0.53 5.37 0.00 -1.07 -1.20 105.19 108.62 2k1r n GLY 27 Ca -0.07 0.03 0.05 0.00 0.00 0.00 0.00 46.02 46.03 2k1r n GLY 27 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 2k1r n LYS 28 N -1.53 1.75 0.50 1.61 4.81 -1.14 -4.83 118.16 119.33 2k1r n LYS 28 Ca -0.00 -1.61 -0.20 0.00 -0.87 0.00 0.00 58.31 55.63 2k1r n LYS 28 Cb 0.14 -1.23 -0.10 0.00 0.02 0.00 0.00 35.03 33.86 2k1r n LYS 28 CO 0.00 0.00 0.00 0.28 1.17 0.00 0.00 177.40 178.85 2k1r h VAL 29 N 2.02 0.06 0.00 3.15 2.07 -1.19 -3.48 116.25 118.88 2k1r h VAL 29 Ca 0.00 -0.01 0.00 0.00 0.82 0.00 0.00 66.70 67.51 2k1r h VAL 29 Cb 0.59 0.06 0.00 0.00 -1.52 0.00 0.00 31.29 30.42 2k1r h VAL 29 CO 0.00 0.00 0.00 -0.46 0.02 0.00 0.00 177.57 177.13 2k1r n ASN 30 N -5.63 0.00 0.00 0.57 0.23 -1.26 -5.01 115.26 104.15 2k1r n ASN 30 Ca -0.16 0.00 0.00 0.00 -0.53 0.00 0.00 54.58 53.89 2k1r n ASN 30 Cb 0.50 0.00 0.00 0.00 -2.08 0.00 0.00 39.78 38.20 2k1r n ASN 30 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 2k1r n GLY 31 N 0.00 -0.18 3.73 4.83 0.00 -1.26 -5.05 105.19 107.27 2k1r n GLY 31 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 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 -0.23 2.59 -0.24 1.61 -7.23 -1.26 -0.82 120.40 114.82 2k1r s VAL 32 Ca 0.00 0.47 -0.08 0.00 -1.81 0.00 0.00 61.98 60.56 2k1r s VAL 32 Cb 0.00 -3.30 -0.17 0.00 0.56 0.00 0.00 36.38 33.47 2k1r s VAL 32 CO 0.00 0.06 -0.13 1.41 -0.31 0.00 0.00 175.10 176.12 2k1r n HIS 33 N 3.02 0.31 -3.67 2.82 8.25 0.27 -4.89 115.22 121.33 2k1r n HIS 33 Ca 0.10 0.09 -0.10 0.00 -0.26 0.00 0.00 57.72 57.55 2k1r n HIS 33 Cb 0.39 -1.04 -0.09 0.00 1.12 0.00 0.00 29.99 30.38 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 -2.50 -0.77 -0.12 4.41 5.65 -1.02 -5.01 115.29 115.93 2k1r s HIS 34 Ca -0.34 1.67 0.02 0.00 0.25 0.00 0.00 55.06 56.66 2k1r s HIS 34 Cb 0.10 0.38 -0.00 0.00 -1.18 0.00 0.00 32.58 31.88 2k1r s HIS 34 CO 0.59 -0.39 -0.19 -1.50 -0.65 0.00 0.00 174.74 172.59 2k1r s ILE 35 N 1.10 2.44 -0.03 0.89 -1.16 -1.26 -1.79 121.20 121.39 2k1r s ILE 35 Ca -0.06 -0.87 0.06 0.00 -0.51 0.00 0.00 60.65 59.26 2k1r s ILE 35 Cb -0.06 -1.98 -0.01 0.00 0.61 0.00 0.00 42.46 41.02 2k1r s ILE 35 CO -0.11 0.54 -0.19 -0.75 -2.81 0.00 0.00 174.94 171.62 2k1r s LYS 36 N 0.48 1.75 -0.26 3.50 2.20 -0.33 -5.04 119.74 122.04 2k1r s LYS 36 Ca -0.13 -0.69 0.00 0.00 -0.36 0.00 0.00 55.97 54.79 2k1r s LYS 36 Cb -0.17 -1.61 0.07 0.00 -1.51 0.00 0.00 37.83 34.62 2k1r s LYS 36 CO 0.05 0.36 0.01 0.14 -0.36 0.00 0.00 175.35 175.56 2k1r s VAL 37 N -0.28 1.29 -1.36 4.02 -7.23 -1.26 -1.02 120.40 114.56 2k1r s VAL 37 Ca 0.03 -1.28 -0.13 0.00 -1.81 0.00 0.00 61.98 58.79 2k1r s VAL 37 Cb -0.09 -1.74 0.09 0.00 0.56 0.00 0.00 36.38 35.20 2k1r s VAL 37 CO 0.01 -0.31 2.00 -1.20 -0.31 0.00 0.00 175.10 175.28 2k1r n SER 38 N 4.73 4.49 0.10 4.85 7.64 0.29 -4.84 113.62 130.88 2k1r n SER 38 Ca -0.07 -2.95 0.20 0.00 1.01 0.00 0.00 58.87 57.06 2k1r n SER 38 Cb 0.44 -1.61 0.76 0.00 -1.01 0.00 0.00 64.21 62.79 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 9.60 0.00 -0.43 -3.43 8.10 -1.88 0.13 115.31 127.40 2k1r h LEU 39 Ca 0.48 0.00 -0.06 0.00 0.11 0.00 0.00 57.88 58.41 2k1r h LEU 39 Cb 0.68 0.00 -0.01 0.00 -0.44 0.00 0.00 40.66 40.89 2k1r h LEU 39 CO 1.71 0.00 -0.29 1.05 -4.11 0.00 0.00 178.44 176.80 2k1r h GLU 40 N 0.00 0.00 0.00 0.17 9.09 -1.88 -3.31 114.58 118.65 2k1r h GLU 40 Ca 0.18 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.59 2k1r h GLU 40 Cb 0.96 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 28.06 2k1r h GLU 40 CO -0.00 0.29 -1.30 0.39 0.05 0.00 0.00 179.01 178.44 2k1r n GLU 41 N -3.25 1.08 -0.90 1.06 1.02 0.24 -5.02 120.64 114.87 2k1r n GLU 41 Ca 0.02 -0.08 0.00 0.00 -0.02 0.00 0.00 57.16 57.07 2k1r n GLU 41 Cb 0.58 -1.32 0.00 0.00 -0.02 0.00 0.00 31.44 30.67 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 -1.76 -0.74 -3.40 3.49 5.02 0.05 -5.02 118.16 115.80 2k1r n LYS 42 Ca -0.00 0.19 -0.32 0.00 -2.02 0.00 0.00 58.31 56.15 2k1r n LYS 42 Cb 0.34 -3.96 -0.05 0.00 -0.02 0.00 0.00 35.03 31.34 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 -2.15 6.66 -0.07 4.39 2.20 -1.23 -0.35 114.94 124.39 2k1r s ASN 43 Ca 0.00 0.95 0.04 0.00 -0.94 0.00 0.00 52.86 52.91 2k1r s ASN 43 Cb 0.00 -2.24 -0.00 0.00 -2.00 0.00 0.00 41.25 37.01 2k1r s ASN 43 CO 0.00 -0.05 -0.21 0.00 -2.94 0.00 0.00 177.10 173.91 2k1r s ALA 44 N -1.76 1.88 -0.03 3.54 0.00 0.87 -0.54 121.76 125.72 2k1r s ALA 44 Ca 0.46 -0.83 0.06 0.00 0.00 0.00 0.00 51.96 51.65 2k1r s ALA 44 Cb -0.12 -0.68 -0.01 0.00 0.00 0.00 0.00 23.12 22.31 2k1r s ALA 44 CO 0.21 0.28 -0.21 0.99 0.00 0.00 0.00 175.76 177.03 2k1r s THR 45 N 0.24 1.70 -0.18 0.00 2.01 -0.19 -0.78 115.64 118.44 2k1r s THR 45 Ca -0.12 -0.90 -0.18 0.00 0.31 0.00 0.00 61.69 60.80 2k1r s THR 45 Cb -0.16 -1.42 0.05 0.00 0.01 0.00 0.00 72.50 70.98 2k1r s THR 45 CO 0.06 0.48 0.50 -0.51 -0.69 0.00 0.00 174.62 174.46 2k1r s ILE 46 N -0.36 0.00 -0.17 1.82 2.07 -0.89 -1.19 121.20 122.49 2k1r s ILE 46 Ca 0.04 -0.02 -0.06 0.00 -1.41 0.00 0.00 60.65 59.21 2k1r s ILE 46 Cb -0.10 -0.71 -0.04 0.00 0.13 0.00 0.00 42.46 41.75 2k1r s ILE 46 CO 0.00 -0.01 0.03 -0.63 -1.91 0.00 0.00 174.94 172.42 2k1r s ILE 47 N 0.15 4.50 0.17 2.00 1.01 -0.74 -1.65 121.20 126.64 2k1r s ILE 47 Ca -0.01 -0.14 0.07 0.00 0.00 0.00 0.00 60.65 60.56 2k1r s ILE 47 Cb -0.03 -3.00 -0.04 0.00 0.01 0.00 0.00 42.46 39.39 2k1r s ILE 47 CO 0.01 0.49 -0.14 -0.72 0.00 0.00 0.00 174.94 174.58 2k1r s TYR 48 N 0.24 1.54 -0.13 3.97 1.13 -0.29 -0.57 117.35 123.24 2k1r s TYR 48 Ca 0.02 -0.61 -0.29 0.00 -1.41 0.00 0.00 57.07 54.78 2k1r s TYR 48 Cb -0.13 -0.75 -0.03 0.00 -1.10 0.00 0.00 41.96 39.95 2k1r s TYR 48 CO 0.01 0.24 1.47 0.34 -2.51 0.00 0.00 175.55 175.11 2k1r s ASP 49 N -3.04 6.74 0.53 -0.18 -1.08 0.00 -2.38 116.67 117.26 2k1r s ASP 49 Ca 0.18 1.89 0.33 0.00 -0.52 0.00 0.00 52.55 54.42 2k1r s ASP 49 Cb -0.01 -2.54 1.28 0.00 -1.46 0.00 0.00 42.92 40.19 2k1r s ASP 49 CO 0.04 -0.91 1.95 1.55 0.52 0.00 0.00 175.17 178.32 2k1r h PRO 50 N 9.14 0.00 -0.04 4.34 0.13 -1.81 -1.13 132.00 142.64 2k1r h PRO 50 Ca -0.33 0.00 -0.11 0.00 -0.87 0.00 0.00 66.00 64.69 2k1r h PRO 50 Cb 1.14 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.26 2k1r h PRO 50 CO 0.97 0.00 -0.49 0.87 -0.23 0.00 0.00 178.00 179.12 2k1r h LYS 51 N 0.00 0.09 0.00 0.86 1.57 -1.91 -3.38 116.57 113.80 2k1r h LYS 51 Ca 0.00 -0.05 -0.33 0.00 -1.87 0.00 0.00 60.65 58.40 2k1r h LYS 51 Cb 0.54 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 32.80 2k1r h LYS 51 CO 0.00 0.57 -1.95 1.28 -0.57 0.00 0.00 179.45 178.77 2k1r n LEU 52 N -3.95 1.93 -4.70 2.94 7.99 -0.95 -5.08 117.00 115.18 2k1r n LEU 52 Ca -0.02 0.37 -0.24 0.00 -0.01 0.00 0.00 56.01 56.11 2k1r n LEU 52 Cb 0.52 -0.84 -0.07 0.00 -0.11 0.00 0.00 43.42 42.92 2k1r n LEU 52 CO 0.41 0.34 -0.22 -1.10 -1.51 0.00 0.00 177.39 175.31 2k1r s GLN 53 N -2.52 2.22 0.21 3.23 -0.21 -0.47 -5.06 119.66 117.06 2k1r s GLN 53 Ca -0.34 -1.71 -0.01 0.00 0.02 0.00 0.00 55.36 53.32 2k1r s GLN 53 Cb 0.11 -2.03 -0.04 0.00 1.00 0.00 0.00 33.01 32.05 2k1r s GLN 53 CO 0.49 0.05 0.13 0.95 -2.12 0.00 0.00 175.29 174.79 2k1r s THR 54 N -2.51 0.05 0.46 -0.19 -4.23 -1.26 -4.60 115.64 103.35 2k1r s THR 54 Ca 0.38 -2.00 0.19 0.00 -1.18 0.00 0.00 61.69 59.08 2k1r s THR 54 Cb 0.00 -2.51 0.38 0.00 1.34 0.00 0.00 72.50 71.71 2k1r s THR 54 CO 0.21 0.00 1.93 -0.65 -0.54 0.00 0.00 174.62 175.57 2k1r h PRO 55 N 2.59 0.28 -0.72 3.99 0.11 -2.00 -0.51 132.00 135.74 2k1r h PRO 55 Ca -0.36 -0.02 0.14 0.00 0.11 0.00 0.00 66.00 65.87 2k1r h PRO 55 Cb 1.25 -0.06 -0.09 0.00 0.11 0.00 0.00 31.00 32.20 2k1r h PRO 55 CO 0.53 0.19 0.27 -0.22 -0.21 0.00 0.00 178.00 178.56 2k1r h LYS 56 N 0.29 0.40 -0.70 1.05 3.64 -1.98 0.39 116.57 119.66 2k1r h LYS 56 Ca 0.35 -0.02 0.03 0.00 -1.27 0.00 0.00 60.65 59.74 2k1r h LYS 56 Cb 0.97 -0.09 -0.04 0.00 -0.41 0.00 0.00 32.23 32.66 2k1r h LYS 56 CO -0.09 0.27 0.43 1.15 -2.27 0.00 0.00 179.45 178.94 2k1r h THR 57 N 0.41 1.09 -0.27 1.00 2.02 -1.48 -0.15 112.91 115.54 2k1r h THR 57 Ca 0.39 -0.29 -0.15 0.00 0.77 0.00 0.00 66.41 67.13 2k1r h THR 57 Cb 0.59 0.17 -0.01 0.00 -1.74 0.00 0.00 68.15 67.16 2k1r h THR 57 CO -0.40 0.15 -0.46 -0.07 0.37 0.00 0.00 175.52 175.12 2k1r h LEU 58 N 0.85 0.75 -0.38 2.58 -0.00 -1.22 -1.98 115.31 115.91 2k1r h LEU 58 Ca 0.28 -0.36 -0.05 0.00 -0.00 0.00 0.00 57.88 57.75 2k1r h LEU 58 Cb 0.02 -0.21 -0.01 0.00 -0.00 0.00 0.00 40.66 40.46 2k1r h LEU 58 CO -0.11 1.09 0.06 1.56 -0.00 0.00 0.00 178.44 181.04 2k1r h GLN 59 N 0.55 0.63 0.00 1.13 4.20 -0.74 -3.28 115.11 117.61 2k1r h GLN 59 Ca 0.03 -0.17 -0.09 0.00 0.06 0.00 0.00 58.65 58.48 2k1r h GLN 59 Cb 1.01 -0.07 -0.01 0.00 0.30 0.00 0.00 27.48 28.70 2k1r h GLN 59 CO 0.10 0.69 -0.44 1.49 -0.67 0.00 0.00 178.83 180.00 2k1r h GLU 60 N 0.47 0.00 0.00 1.46 4.81 -0.92 -2.89 114.58 117.52 2k1r h GLU 60 Ca 0.11 0.00 -0.00 0.00 -0.13 0.00 0.00 59.36 59.34 2k1r h GLU 60 Cb 0.37 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 29.75 2k1r h GLU 60 CO 0.01 0.44 -0.00 0.00 -0.73 0.00 0.00 179.01 178.72 2k1r h ALA 61 N 1.56 1.52 0.00 2.92 0.00 -1.41 -1.47 119.26 122.37 2k1r h ALA 61 Ca -0.00 -0.00 -0.06 0.00 0.00 0.00 0.00 54.91 54.85 2k1r h ALA 61 Cb 0.87 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.65 2k1r h ALA 61 CO 0.06 0.00 -0.27 0.82 0.00 0.00 0.00 179.25 179.86 2k1r h ILE 62 N 0.00 0.66 0.00 0.00 1.08 -1.64 -3.31 117.51 114.29 2k1r h ILE 62 Ca -0.00 -1.27 0.00 0.00 -0.39 0.00 0.00 64.86 63.20 2k1r h ILE 62 Cb 0.01 1.83 0.00 0.00 -3.07 0.00 0.00 36.82 35.59 2k1r h ILE 62 CO 0.00 0.27 0.00 -0.67 -0.69 0.00 0.00 178.15 177.06 2k1r n ASP 63 N -3.43 0.00 -0.03 1.72 2.03 -0.55 -3.38 116.55 112.91 2k1r n ASP 63 Ca 0.00 0.41 -0.04 0.00 0.52 0.00 0.00 54.79 55.68 2k1r n ASP 63 Cb 0.46 -0.46 0.18 0.00 -0.72 0.00 0.00 41.12 40.58 2k1r n ASP 63 CO 0.00 0.00 0.00 0.44 -1.92 0.00 0.00 177.20 175.72 2k1r h ASP 64 N 0.00 0.60 0.00 1.67 5.19 -1.73 -3.44 116.42 118.72 2k1r h ASP 64 Ca 0.00 -0.19 0.00 0.00 -0.62 0.00 0.00 57.03 56.22 2k1r h ASP 64 Cb 0.29 -0.16 0.00 0.00 0.18 0.00 0.00 39.33 39.64 2k1r h ASP 64 CO 0.00 0.79 0.00 1.15 -3.12 0.00 0.00 179.24 178.06 2k1r n MET 65 N -4.15 0.00 -2.82 3.56 0.00 -1.22 -5.09 117.12 107.40 2k1r n MET 65 Ca 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 57.70 57.60 2k1r n MET 65 Cb 0.37 0.00 0.06 0.00 0.00 0.00 0.00 33.22 33.65 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 1.02 3.44 3.17 0.00 -1.26 -5.15 105.19 111.40 2k1r n GLY 66 Ca 0.00 -0.27 -0.21 0.00 0.00 0.00 0.00 46.02 45.53 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 -0.10 1.87 0.05 1.61 0.08 -1.26 -5.08 117.98 115.15 2k1r s PHE 67 Ca 0.27 -1.05 0.06 0.00 0.12 0.00 0.00 56.93 56.34 2k1r s PHE 67 Cb 0.28 -1.20 -0.02 0.00 -0.57 0.00 0.00 43.02 41.50 2k1r s PHE 67 CO -0.10 -0.10 -0.18 -0.51 -0.10 0.00 0.00 175.22 174.24 2k1r s ASP 68 N -3.48 2.11 -0.12 1.36 1.01 -1.26 -4.83 116.67 111.46 2k1r s ASP 68 Ca 0.35 -0.52 -0.22 0.00 0.71 0.00 0.00 52.55 52.87 2k1r s ASP 68 Cb 0.08 -0.15 0.05 0.00 1.01 0.00 0.00 42.92 43.91 2k1r s ASP 68 CO 0.15 0.09 0.55 0.00 0.21 0.00 0.00 175.17 176.16 2k1r s ALA 69 N -0.88 -1.38 -0.01 5.23 0.00 -1.26 -1.64 121.76 121.82 2k1r s ALA 69 Ca 0.05 1.25 0.00 0.00 0.00 0.00 0.00 51.96 53.25 2k1r s ALA 69 Cb -0.09 -0.44 0.02 0.00 0.00 0.00 0.00 23.12 22.62 2k1r s ALA 69 CO 0.02 -0.30 0.01 0.08 0.00 0.00 0.00 175.76 175.58 2k1r s VAL 70 N -0.49 0.00 0.30 0.00 1.01 0.69 -4.95 120.40 116.96 2k1r s VAL 70 Ca -0.06 0.12 -0.29 0.00 0.00 0.00 0.00 61.98 61.75 2k1r s VAL 70 Cb -0.03 -0.09 -0.10 0.00 0.00 0.00 0.00 36.38 36.16 2k1r s VAL 70 CO 0.04 0.07 1.34 -0.63 0.00 0.00 0.00 175.10 175.92 2k1r s ILE 71 N 0.69 2.74 -0.26 2.22 -1.09 -1.26 -0.18 121.20 124.05 2k1r s ILE 71 Ca -0.06 0.70 0.17 0.00 -2.23 0.00 0.00 60.65 59.23 2k1r s ILE 71 Cb -0.09 -3.44 0.42 0.00 -1.58 0.00 0.00 42.46 37.77 2k1r s ILE 71 CO -0.02 0.15 1.30 1.57 -1.23 0.00 0.00 174.94 176.71 2k1r n HIS 72 N 1.31 -0.40 0.00 3.97 -0.00 -0.19 -4.76 115.22 115.15 2k1r n HIS 72 Ca 0.02 -1.72 0.00 0.00 0.46 0.00 0.00 57.72 56.48 2k1r n HIS 72 Cb 0.41 0.63 0.00 0.00 -0.12 0.00 0.00 29.99 30.91 2k1r n HIS 72 CO 0.00 0.00 0.00 0.27 0.46 0.00 0.00 176.34 177.07