#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 4.78 3.76 3.17 0.00 -1.26 -5.09 105.19 110.55 2k1r n GLY 2 Ca 0.00 -1.11 -0.39 0.00 0.00 0.00 0.00 46.02 44.52 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 -0.45 2.01 -0.04 1.61 -7.23 -1.26 -4.34 120.40 110.70 2k1r s VAL 3 Ca 0.00 0.01 -0.01 0.00 -1.81 0.00 0.00 61.98 60.17 2k1r s VAL 3 Cb 0.00 -3.01 0.03 0.00 0.56 0.00 0.00 36.38 33.96 2k1r s VAL 3 CO 0.00 0.00 0.02 0.21 -0.31 0.00 0.00 175.10 175.02 2k1r s ASN 4 N -0.73 0.79 0.01 4.85 3.84 -0.35 -5.00 114.94 118.34 2k1r s ASN 4 Ca 0.67 -0.00 -0.01 0.00 0.21 0.00 0.00 52.86 53.73 2k1r s ASN 4 Cb -0.43 -0.23 -0.04 0.00 -0.55 0.00 0.00 41.25 40.01 2k1r s ASN 4 CO 0.52 -0.16 0.13 -0.55 -2.79 0.00 0.00 177.10 174.25 2k1r s SER 5 N 1.50 5.96 -0.03 -4.21 0.15 -1.26 -0.91 113.70 114.89 2k1r s SER 5 Ca -0.03 0.21 -0.09 0.00 0.70 0.00 0.00 55.95 56.74 2k1r s SER 5 Cb -0.13 -1.77 0.01 0.00 -1.71 0.00 0.00 66.02 62.42 2k1r s SER 5 CO -0.03 0.25 0.19 0.54 1.20 0.00 0.00 173.24 175.39 2k1r s VAL 6 N -1.29 0.05 -0.05 4.45 0.11 -0.17 -5.01 120.40 118.50 2k1r s VAL 6 Ca 0.26 -0.41 0.05 0.00 -2.93 0.00 0.00 61.98 58.95 2k1r s VAL 6 Cb -0.12 -0.42 -0.00 0.00 -1.53 0.00 0.00 36.38 34.31 2k1r s VAL 6 CO 0.18 -0.22 -0.19 -0.89 -3.33 0.00 0.00 175.10 170.64 2k1r s THR 7 N -0.83 1.59 -0.06 5.04 2.01 -1.26 -1.34 115.64 120.78 2k1r s THR 7 Ca -0.09 -0.80 -0.00 0.00 0.31 0.00 0.00 61.69 61.11 2k1r s THR 7 Cb -0.05 -1.36 0.03 0.00 0.01 0.00 0.00 72.50 71.12 2k1r s THR 7 CO 0.02 0.45 -0.02 -0.63 -0.69 0.00 0.00 174.62 173.75 2k1r s ILE 8 N 0.04 0.46 -1.01 1.82 1.01 0.43 -0.66 121.20 123.29 2k1r s ILE 8 Ca -0.05 0.00 -0.18 0.00 0.00 0.00 0.00 60.65 60.42 2k1r s ILE 8 Cb -0.13 -0.55 -0.09 0.00 0.01 0.00 0.00 42.46 41.70 2k1r s ILE 8 CO 0.03 0.24 2.05 -1.20 0.00 0.00 0.00 174.94 176.06 2k1r n SER 9 N 4.62 3.18 -4.60 3.58 7.64 -0.05 -0.23 113.62 127.76 2k1r n SER 9 Ca -0.16 -2.71 -0.43 0.00 1.01 0.00 0.00 58.87 56.59 2k1r n SER 9 Cb 0.50 -1.29 -0.03 0.00 -1.01 0.00 0.00 64.21 62.39 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 4.31 3.42 0.17 0.44 1.01 -1.24 -3.73 120.40 124.77 2k1r s VAL 10 Ca 0.54 0.42 -0.01 0.00 0.00 0.00 0.00 61.98 62.93 2k1r s VAL 10 Cb 0.14 -3.57 -0.11 0.00 0.00 0.00 0.00 36.38 32.84 2k1r s VAL 10 CO 0.04 -0.37 1.42 -0.33 0.00 0.00 0.00 175.10 175.86 2k1r h GLU 11 N 13.22 0.36 -1.51 2.72 5.08 -1.37 -3.29 114.58 129.79 2k1r h GLU 11 Ca -0.34 -0.31 -0.31 0.00 -1.00 0.00 0.00 59.36 57.39 2k1r h GLU 11 Cb 1.18 0.07 -0.14 0.00 0.50 0.00 0.00 28.75 30.36 2k1r h GLU 11 CO 1.03 0.96 0.41 0.41 -1.00 0.00 0.00 179.01 180.82 2k1r n GLY 12 N 0.62 4.04 3.13 -3.84 0.00 -1.26 -4.88 105.19 102.99 2k1r n GLY 12 Ca -0.04 -1.05 -0.26 0.00 0.00 0.00 0.00 46.02 44.67 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 -1.78 1.77 0.00 1.61 -1.94 -1.26 -4.89 119.30 112.81 2k1r s MET 13 Ca 0.30 -0.59 0.00 0.00 -1.71 0.00 0.00 55.69 53.69 2k1r s MET 13 Cb 0.24 -1.53 0.00 0.00 2.01 0.00 0.00 34.83 35.54 2k1r s MET 13 CO -0.00 0.23 0.00 -2.37 -0.01 0.00 0.00 175.02 172.87 2k1r n THR 14 N 3.18 0.00 -0.20 2.05 5.66 -1.26 -4.76 114.28 118.95 2k1r n THR 14 Ca -0.18 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 60.82 2k1r n THR 14 Cb 0.53 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.31 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 0.00 0.43 0.00 0.00 6.94 -1.26 -4.75 115.26 116.62 2k1r n ASN 16 Ca 0.00 0.18 0.00 0.00 -0.02 0.00 0.00 54.58 54.74 2k1r n ASN 16 Cb 0.00 1.05 0.00 0.00 -2.36 0.00 0.00 39.78 38.47 2k1r n ASN 16 CO 0.00 0.00 0.00 -0.24 -1.03 0.00 0.00 177.26 175.99 2k1r n SER 17 N -2.56 2.29 -0.23 0.53 2.88 -1.26 -4.27 113.62 111.01 2k1r n SER 17 Ca -0.07 -0.09 -0.06 0.00 -1.33 0.00 0.00 58.87 57.32 2k1r n SER 17 Cb 0.67 0.63 0.04 0.00 -0.75 0.00 0.00 64.21 64.81 2k1r n SER 17 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2k1r h VAL 19 N 0.86 1.10 -0.31 0.00 -1.51 -1.85 -2.77 116.25 111.76 2k1r h VAL 19 Ca 0.23 -0.38 -0.15 0.00 -1.23 0.00 0.00 66.70 65.16 2k1r h VAL 19 Cb 0.00 1.04 -0.00 0.00 -2.13 0.00 0.00 31.29 30.20 2k1r h VAL 19 CO -0.04 0.12 -0.39 -0.25 -1.23 0.00 0.00 177.57 175.78 2k1r h TRP 20 N 0.16 0.98 -0.67 5.19 7.01 -1.54 -3.20 115.95 123.89 2k1r h TRP 20 Ca 0.04 -0.32 0.09 0.00 2.11 0.00 0.00 58.89 60.81 2k1r h TRP 20 Cb 0.16 -0.20 -0.07 0.00 -2.10 0.00 0.00 29.16 26.95 2k1r h TRP 20 CO 0.00 1.11 0.32 1.15 -2.79 0.00 0.00 178.44 178.23 2k1r h THR 21 N 0.58 0.84 -0.29 2.65 2.02 -0.67 -1.58 112.91 116.45 2k1r h THR 21 Ca 0.04 -0.19 0.02 0.00 0.77 0.00 0.00 66.41 67.05 2k1r h THR 21 Cb 0.99 0.24 -0.02 0.00 -1.74 0.00 0.00 68.15 67.61 2k1r h THR 21 CO 0.09 0.10 0.15 0.40 0.37 0.00 0.00 175.52 176.63 2k1r h ILE 22 N 0.55 0.99 -0.81 3.11 1.08 -1.54 -0.44 117.51 120.46 2k1r h ILE 22 Ca 0.33 -0.10 -0.00 0.00 -0.39 0.00 0.00 64.86 64.69 2k1r h ILE 22 Cb 0.35 0.66 -0.04 0.00 -3.07 0.00 0.00 36.82 34.72 2k1r h ILE 22 CO -0.27 0.06 0.49 -0.08 -0.69 0.00 0.00 178.15 177.66 2k1r h GLU 23 N 0.30 1.09 -0.17 2.37 4.81 -1.37 -0.06 114.58 121.55 2k1r h GLU 23 Ca 0.12 -0.10 -0.10 0.00 -0.13 0.00 0.00 59.36 59.16 2k1r h GLU 23 Cb 0.04 -0.23 -0.01 0.00 0.63 0.00 0.00 28.75 29.17 2k1r h GLU 23 CO -0.08 0.77 -0.33 1.96 -0.73 0.00 0.00 179.01 180.60 2k1r h GLN 24 N 1.11 0.33 0.07 1.92 1.08 -1.03 -1.79 115.11 116.80 2k1r h GLN 24 Ca 0.29 -0.14 -0.00 0.00 -1.45 0.00 0.00 58.65 57.35 2k1r h GLN 24 Cb -0.05 -0.01 0.00 0.00 -0.05 0.00 0.00 27.48 27.37 2k1r h GLN 24 CO -0.06 0.63 -0.04 1.96 -0.95 0.00 0.00 178.83 180.38 2k1r h GLN 25 N 0.29 -0.09 -0.08 1.46 4.20 -0.62 -3.40 115.11 116.87 2k1r h GLN 25 Ca 0.04 0.01 -0.07 0.00 0.06 0.00 0.00 58.65 58.68 2k1r h GLN 25 Cb 0.72 0.02 0.00 0.00 0.30 0.00 0.00 27.48 28.53 2k1r h GLN 25 CO 0.06 0.45 -0.24 0.82 -0.67 0.00 0.00 178.83 179.25 2k1r h ILE 26 N -0.74 1.42 0.00 2.54 5.03 -1.04 -3.30 117.51 121.41 2k1r h ILE 26 Ca -0.01 -1.61 0.00 0.00 -0.12 0.00 0.00 64.86 63.12 2k1r h ILE 26 Cb 0.59 2.26 0.00 0.00 -3.03 0.00 0.00 36.82 36.64 2k1r h ILE 26 CO 0.02 0.46 0.00 0.61 -0.68 0.00 0.00 178.15 178.55 2k1r n GLY 27 N 0.59 -0.39 0.08 5.37 0.00 -0.67 -0.34 105.19 109.82 2k1r n GLY 27 Ca -0.08 -0.02 0.12 0.00 0.00 0.00 0.00 46.02 46.04 2k1r n GLY 27 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2k1r h LYS 28 N 0.00 0.00 -5.81 1.61 6.56 -1.76 -3.45 116.57 113.72 2k1r h LYS 28 Ca 0.00 0.00 -0.59 0.00 -1.06 0.00 0.00 60.65 59.00 2k1r h LYS 28 Cb 0.03 0.00 -0.12 0.00 -0.57 0.00 0.00 32.23 31.57 2k1r h LYS 28 CO 0.00 0.00 0.74 0.08 -2.06 0.00 0.00 179.45 178.21 2k1r s VAL 29 N -3.24 4.10 0.24 0.50 1.01 0.54 -4.93 120.40 118.62 2k1r s VAL 29 Ca 0.04 -0.03 0.12 0.00 0.00 0.00 0.00 61.98 62.10 2k1r s VAL 29 Cb 0.12 -4.77 0.24 0.00 0.00 0.00 0.00 36.38 31.97 2k1r s VAL 29 CO 0.75 -1.59 1.04 -3.20 0.00 0.00 0.00 175.10 172.10 2k1r n ASN 30 N 8.33 0.19 -0.25 3.32 5.15 -1.26 -0.90 115.26 129.85 2k1r n ASN 30 Ca -0.01 1.10 0.14 0.00 -0.60 0.00 0.00 54.58 55.21 2k1r n ASN 30 Cb 0.47 -0.52 0.70 0.00 -0.53 0.00 0.00 39.78 39.90 2k1r n ASN 30 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 2k1r n GLY 31 N -1.19 -0.48 3.73 8.20 0.00 -1.26 -4.85 105.19 109.34 2k1r n GLY 31 Ca 0.24 -0.31 -0.40 0.00 0.00 0.00 0.00 46.02 45.54 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 -1.98 4.79 -0.12 1.61 -7.23 -0.08 -0.34 120.40 117.05 2k1r s VAL 32 Ca 0.41 1.68 0.10 0.00 -1.81 0.00 0.00 61.98 62.35 2k1r s VAL 32 Cb 0.21 -4.14 -0.14 0.00 0.56 0.00 0.00 36.38 32.86 2k1r s VAL 32 CO 0.34 0.32 0.02 1.41 -0.31 0.00 0.00 175.10 176.88 2k1r n HIS 33 N 3.10 0.00 -3.67 2.82 8.25 0.42 -4.95 115.22 121.19 2k1r n HIS 33 Ca -0.01 0.00 -0.09 0.00 -0.26 0.00 0.00 57.72 57.36 2k1r n HIS 33 Cb 0.50 -0.60 -0.09 0.00 1.12 0.00 0.00 29.99 30.93 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 -2.30 -0.82 -0.17 4.41 2.46 -0.89 -4.98 115.29 113.01 2k1r s HIS 34 Ca -0.08 1.70 -0.05 0.00 0.47 0.00 0.00 55.06 57.10 2k1r s HIS 34 Cb 0.04 0.44 -0.03 0.00 -0.13 0.00 0.00 32.58 32.89 2k1r s HIS 34 CO 0.48 -0.43 0.00 -1.50 -2.47 0.00 0.00 174.74 170.83 2k1r s ILE 35 N 1.45 4.25 -0.04 0.89 -1.16 -1.26 -1.46 121.20 123.86 2k1r s ILE 35 Ca -0.09 -0.23 0.03 0.00 -0.51 0.00 0.00 60.65 59.85 2k1r s ILE 35 Cb -0.07 -2.89 0.00 0.00 0.61 0.00 0.00 42.46 40.12 2k1r s ILE 35 CO -0.15 0.48 -0.14 -0.75 -2.81 0.00 0.00 174.94 171.56 2k1r s LYS 36 N 0.37 1.56 -0.04 3.50 2.20 -0.34 -5.04 119.74 121.97 2k1r s LYS 36 Ca -0.01 -0.49 0.06 0.00 -0.36 0.00 0.00 55.97 55.16 2k1r s LYS 36 Cb -0.13 -1.36 -0.01 0.00 -1.51 0.00 0.00 37.83 34.81 2k1r s LYS 36 CO 0.02 0.17 -0.21 0.14 -0.36 0.00 0.00 175.35 175.10 2k1r s VAL 37 N 0.20 1.74 -0.64 4.02 -7.23 -1.26 -0.84 120.40 116.39 2k1r s VAL 37 Ca -0.06 -0.91 0.05 0.00 -1.81 0.00 0.00 61.98 59.25 2k1r s VAL 37 Cb -0.12 -1.46 0.19 0.00 0.56 0.00 0.00 36.38 35.55 2k1r s VAL 37 CO 0.02 0.49 0.53 -1.20 -0.31 0.00 0.00 175.10 174.63 2k1r n SER 38 N 2.83 2.56 0.27 4.85 7.64 0.08 -4.96 113.62 126.89 2k1r n SER 38 Ca -0.17 -3.12 0.11 0.00 1.01 0.00 0.00 58.87 56.70 2k1r n SER 38 Cb 0.52 -0.71 0.75 0.00 -1.01 0.00 0.00 64.21 63.77 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 5.09 0.00 -1.68 -3.43 8.10 -1.86 -0.44 115.31 121.09 2k1r h LEU 39 Ca 0.17 0.00 -0.01 0.00 0.11 0.00 0.00 57.88 58.15 2k1r h LEU 39 Cb 0.76 0.00 -0.00 0.00 -0.44 0.00 0.00 40.66 40.98 2k1r h LEU 39 CO 0.68 0.02 -0.06 -0.08 -4.11 0.00 0.00 178.44 174.89 2k1r h GLU 40 N 0.00 0.00 0.00 0.17 4.81 -1.93 -3.23 114.58 114.41 2k1r h GLU 40 Ca -0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 2k1r h GLU 40 Cb 0.04 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.42 2k1r h GLU 40 CO 0.00 0.06 0.00 0.39 -0.73 0.00 0.00 179.01 178.73 2k1r n GLU 41 N -3.23 2.11 -3.69 1.92 1.02 -0.71 -5.05 120.64 113.01 2k1r n GLU 41 Ca -0.00 -0.25 -0.25 0.00 -0.02 0.00 0.00 57.16 56.63 2k1r n GLU 41 Cb 0.29 -0.73 0.03 0.00 -0.02 0.00 0.00 31.44 31.01 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 -0.37 -2.99 -4.08 3.49 5.02 -0.26 -5.03 118.16 113.94 2k1r n LYS 42 Ca 0.00 0.55 -0.12 0.00 -2.02 0.00 0.00 58.31 56.71 2k1r n LYS 42 Cb 0.02 -4.74 -0.05 0.00 -0.02 0.00 0.00 35.03 30.23 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 -3.93 0.46 -0.02 4.39 2.20 -1.15 -3.70 114.94 113.19 2k1r s ASN 43 Ca 0.23 -1.29 -0.00 0.00 -0.94 0.00 0.00 52.86 50.86 2k1r s ASN 43 Cb -0.07 0.59 0.02 0.00 -2.00 0.00 0.00 41.25 39.79 2k1r s ASN 43 CO 0.84 -1.17 0.04 0.00 -2.94 0.00 0.00 177.10 173.87 2k1r s ALA 44 N -3.56 0.02 -0.08 3.54 0.00 0.68 -0.74 121.76 121.62 2k1r s ALA 44 Ca 0.29 0.28 0.03 0.00 0.00 0.00 0.00 51.96 52.57 2k1r s ALA 44 Cb 0.01 -0.22 0.01 0.00 0.00 0.00 0.00 23.12 22.92 2k1r s ALA 44 CO 0.15 -0.09 -0.19 0.99 0.00 0.00 0.00 175.76 176.63 2k1r s THR 45 N 0.83 1.62 -0.01 0.00 2.01 -0.02 -0.43 115.64 119.65 2k1r s THR 45 Ca -0.07 -0.77 -0.01 0.00 0.31 0.00 0.00 61.69 61.15 2k1r s THR 45 Cb -0.10 -1.43 -0.00 0.00 0.01 0.00 0.00 72.50 70.98 2k1r s THR 45 CO -0.03 0.46 0.03 -0.51 -0.69 0.00 0.00 174.62 173.89 2k1r s ILE 46 N 0.46 0.02 -0.15 1.82 2.07 -0.45 -1.19 121.20 123.79 2k1r s ILE 46 Ca -0.16 -0.18 -0.04 0.00 -1.41 0.00 0.00 60.65 58.85 2k1r s ILE 46 Cb -0.17 -0.11 -0.03 0.00 0.13 0.00 0.00 42.46 42.28 2k1r s ILE 46 CO 0.06 -0.10 -0.01 -0.63 -1.91 0.00 0.00 174.94 172.36 2k1r s ILE 47 N -0.29 4.20 0.15 2.00 1.01 -0.53 -1.00 121.20 126.73 2k1r s ILE 47 Ca -0.03 -0.26 0.03 0.00 0.00 0.00 0.00 60.65 60.39 2k1r s ILE 47 Cb -0.02 -2.84 -0.04 0.00 0.01 0.00 0.00 42.46 39.56 2k1r s ILE 47 CO -0.00 0.51 -0.04 -0.72 0.00 0.00 0.00 174.94 174.68 2k1r s TYR 48 N 0.12 1.14 -0.34 3.97 1.13 -0.09 -0.44 117.35 122.85 2k1r s TYR 48 Ca 0.01 -0.92 -0.16 0.00 -1.41 0.00 0.00 57.07 54.59 2k1r s TYR 48 Cb -0.13 -0.64 -0.01 0.00 -1.10 0.00 0.00 41.96 40.08 2k1r s TYR 48 CO 0.02 -0.11 0.40 0.34 -2.51 0.00 0.00 175.55 173.69 2k1r s ASP 49 N -3.14 6.22 0.41 -0.18 2.15 0.54 -1.22 116.67 121.46 2k1r s ASP 49 Ca 0.19 -0.14 0.29 0.00 0.43 0.00 0.00 52.55 53.32 2k1r s ASP 49 Cb 0.05 -2.22 1.34 0.00 -0.30 0.00 0.00 42.92 41.79 2k1r s ASP 49 CO 0.01 -0.36 1.88 1.55 -0.17 0.00 0.00 175.17 178.07 2k1r h PRO 50 N 8.44 0.00 -0.15 4.34 0.13 -1.76 -2.59 132.00 140.41 2k1r h PRO 50 Ca -0.29 0.00 0.04 0.00 -0.87 0.00 0.00 66.00 64.88 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 0.71 0.00 0.15 0.87 -0.23 0.00 0.00 178.00 179.50 2k1r h LYS 51 N 0.00 0.00 0.00 0.86 1.57 -1.94 -3.28 116.57 113.78 2k1r h LYS 51 Ca 0.00 0.00 -0.09 0.00 -1.87 0.00 0.00 60.65 58.69 2k1r h LYS 51 Cb 0.29 0.00 -0.15 0.00 0.08 0.00 0.00 32.23 32.44 2k1r h LYS 51 CO 0.00 0.00 -0.50 1.47 -0.57 0.00 0.00 179.45 179.85 2k1r n LEU 52 N -3.91 0.03 -3.56 2.94 -0.00 -1.15 -5.14 117.00 106.21 2k1r n LEU 52 Ca 0.01 -1.57 -0.14 0.00 -0.00 0.00 0.00 56.01 54.30 2k1r n LEU 52 Cb 0.27 0.00 -0.05 0.00 -0.00 0.00 0.00 43.42 43.64 2k1r n LEU 52 CO 0.29 0.81 0.31 -1.58 -0.00 0.00 0.00 177.39 177.22 2k1r s GLN 53 N 0.00 1.04 0.07 1.47 -0.44 -0.99 -4.54 119.66 116.27 2k1r s GLN 53 Ca 0.10 -0.16 -0.09 0.00 -2.50 0.00 0.00 55.36 52.72 2k1r s GLN 53 Cb 0.12 0.48 -0.00 0.00 -1.64 0.00 0.00 33.01 31.97 2k1r s GLN 53 CO -0.05 -0.37 0.18 0.95 0.50 0.00 0.00 175.29 176.50 2k1r s THR 54 N -2.26 0.13 0.53 -0.34 -4.23 -1.26 -4.34 115.64 103.87 2k1r s THR 54 Ca -0.06 -1.07 0.20 0.00 -1.18 0.00 0.00 61.69 59.57 2k1r s THR 54 Cb -0.01 -1.15 0.29 0.00 1.34 0.00 0.00 72.50 72.96 2k1r s THR 54 CO -0.00 -0.59 2.16 -0.65 -0.54 0.00 0.00 174.62 175.00 2k1r h PRO 55 N 3.07 0.00 -0.83 3.99 0.11 -2.01 -3.00 132.00 133.33 2k1r h PRO 55 Ca -0.33 0.00 0.06 0.00 0.11 0.00 0.00 66.00 65.84 2k1r h PRO 55 Cb 1.19 0.00 -0.06 0.00 0.11 0.00 0.00 31.00 32.24 2k1r h PRO 55 CO 0.53 0.02 0.51 -0.22 -0.21 0.00 0.00 178.00 178.63 2k1r h LYS 56 N 0.00 0.91 -0.79 1.05 3.64 -1.99 -1.16 116.57 118.23 2k1r h LYS 56 Ca -0.00 -0.05 0.11 0.00 -1.27 0.00 0.00 60.65 59.43 2k1r h LYS 56 Cb 0.04 -0.20 -0.08 0.00 -0.41 0.00 0.00 32.23 31.58 2k1r h LYS 56 CO 0.00 0.60 0.41 1.15 -2.27 0.00 0.00 179.45 179.35 2k1r h THR 57 N 0.94 0.83 -0.14 1.00 2.02 -1.94 -0.49 112.91 115.12 2k1r h THR 57 Ca 0.36 -0.23 -0.09 0.00 0.77 0.00 0.00 66.41 67.22 2k1r h THR 57 Cb 0.17 0.11 0.00 0.00 -1.74 0.00 0.00 68.15 66.69 2k1r h THR 57 CO -0.17 0.12 -0.27 -0.07 0.37 0.00 0.00 175.52 175.50 2k1r h LEU 58 N 0.66 0.48 0.09 2.58 4.07 -1.43 -1.96 115.31 119.81 2k1r h LEU 58 Ca 0.40 -0.55 0.01 0.00 0.08 0.00 0.00 57.88 57.81 2k1r h LEU 58 Cb 0.45 -0.14 -0.01 0.00 1.08 0.00 0.00 40.66 42.04 2k1r h LEU 58 CO -0.29 0.94 -0.11 1.56 -1.08 0.00 0.00 178.44 179.46 2k1r h GLN 59 N 0.04 -0.23 0.00 1.13 1.08 -1.05 -3.03 115.11 113.05 2k1r h GLN 59 Ca 0.01 0.02 0.00 0.00 -1.45 0.00 0.00 58.65 57.22 2k1r h GLN 59 Cb 0.86 0.05 0.00 0.00 -0.05 0.00 0.00 27.48 28.34 2k1r h GLN 59 CO 0.06 -0.15 0.00 0.39 -0.95 0.00 0.00 178.83 178.18 2k1r n GLU 60 N -5.23 0.22 -0.05 1.46 1.02 -0.21 -1.58 120.64 116.27 2k1r n GLU 60 Ca -0.07 0.10 -0.13 0.00 -0.02 0.00 0.00 57.16 57.04 2k1r n GLU 60 Cb 0.15 -1.50 -0.01 0.00 -0.02 0.00 0.00 31.44 30.06 2k1r n GLU 60 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2k1r h ALA 61 N 2.92 0.52 0.00 0.62 0.00 -1.22 -3.33 119.26 118.78 2k1r h ALA 61 Ca 0.00 -0.52 -0.02 0.00 0.00 0.00 0.00 54.91 54.37 2k1r h ALA 61 Cb 0.24 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 17.96 2k1r h ALA 61 CO 0.00 0.69 -0.10 0.82 0.00 0.00 0.00 179.25 180.66 2k1r h ILE 62 N 0.59 0.36 0.00 0.00 1.08 -1.32 -2.20 117.51 116.03 2k1r h ILE 62 Ca 0.01 -0.56 -0.04 0.00 -0.39 0.00 0.00 64.86 63.88 2k1r h ILE 62 Cb 1.16 1.41 -0.01 0.00 -3.07 0.00 0.00 36.82 36.31 2k1r h ILE 62 CO 0.12 0.09 -0.17 -0.78 -0.69 0.00 0.00 178.15 176.73 2k1r h ASP 63 N 0.00 0.00 0.49 1.72 3.58 -1.66 -3.26 116.42 117.28 2k1r h ASP 63 Ca -0.00 0.00 -0.08 0.00 0.42 0.00 0.00 57.03 57.37 2k1r h ASP 63 Cb 0.40 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 41.44 2k1r h ASP 63 CO 0.01 0.17 -0.40 0.44 -2.88 0.00 0.00 179.24 176.58 2k1r h ASP 64 N 0.00 0.00 0.00 2.28 3.32 -1.57 -3.43 116.42 117.02 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 0.46 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.01 2k1r h ASP 64 CO 0.02 0.40 0.00 0.23 -1.72 0.00 0.00 179.24 178.17 2k1r n MET 65 N -3.92 2.67 -3.13 3.56 2.81 -1.23 -5.07 117.12 112.82 2k1r n MET 65 Ca -0.01 0.00 -0.19 0.00 -1.81 0.00 0.00 57.70 55.68 2k1r n MET 65 Cb 0.45 0.00 -0.03 0.00 -0.71 0.00 0.00 33.22 32.93 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 3.84 3.53 3.03 0.00 -1.26 -5.10 105.19 114.23 2k1r n GLY 66 Ca 0.00 -1.84 -0.25 0.00 0.00 0.00 0.00 46.02 43.92 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 -2.62 2.33 0.07 1.61 0.08 -1.25 -5.01 117.98 113.19 2k1r s PHE 67 Ca 0.41 -0.58 0.09 0.00 0.12 0.00 0.00 56.93 56.96 2k1r s PHE 67 Cb 0.34 -1.40 -0.03 0.00 -0.57 0.00 0.00 43.02 41.36 2k1r s PHE 67 CO -0.08 0.49 -0.24 -0.51 -0.10 0.00 0.00 175.22 174.78 2k1r s ASP 68 N -3.59 2.84 -0.14 1.36 1.01 -1.26 -4.61 116.67 112.28 2k1r s ASP 68 Ca 0.33 -0.61 -0.22 0.00 0.71 0.00 0.00 52.55 52.76 2k1r s ASP 68 Cb 0.04 -0.22 0.05 0.00 1.01 0.00 0.00 42.92 43.81 2k1r s ASP 68 CO 0.16 0.18 0.56 0.00 0.21 0.00 0.00 175.17 176.28 2k1r s ALA 69 N -0.91 -1.41 -0.01 5.23 0.00 -1.26 -1.23 121.76 122.18 2k1r s ALA 69 Ca 0.10 1.33 -0.01 0.00 0.00 0.00 0.00 51.96 53.38 2k1r s ALA 69 Cb -0.10 -0.53 0.00 0.00 0.00 0.00 0.00 23.12 22.50 2k1r s ALA 69 CO 0.03 -0.30 0.02 0.08 0.00 0.00 0.00 175.76 175.60 2k1r s VAL 70 N -0.36 0.00 0.26 0.00 1.01 -1.24 -5.00 120.40 115.07 2k1r s VAL 70 Ca -0.05 -0.03 -0.30 0.00 0.00 0.00 0.00 61.98 61.60 2k1r s VAL 70 Cb -0.03 -0.05 -0.09 0.00 0.00 0.00 0.00 36.38 36.20 2k1r s VAL 70 CO 0.04 -0.02 1.17 -0.63 0.00 0.00 0.00 175.10 175.66 2k1r s ILE 71 N -0.04 3.39 -0.01 2.22 1.01 -1.26 -0.88 121.20 125.63 2k1r s ILE 71 Ca -0.01 1.31 0.22 0.00 0.00 0.00 0.00 60.65 62.17 2k1r s ILE 71 Cb -0.01 -3.84 0.36 0.00 0.01 0.00 0.00 42.46 38.99 2k1r s ILE 71 CO 0.00 0.28 1.15 1.57 0.00 0.00 0.00 174.94 177.93 2k1r n HIS 72 N 1.58 0.00 1.89 3.97 -0.00 0.17 -4.86 115.22 117.97 2k1r n HIS 72 Ca 0.01 -0.45 0.16 0.00 0.46 0.00 0.00 57.72 57.89 2k1r n HIS 72 Cb 0.44 -0.14 0.86 0.00 -0.12 0.00 0.00 29.99 31.03 2k1r n HIS 72 CO 0.00 0.00 0.00 -1.71 0.46 0.00 0.00 176.34 175.09