#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 -0.28 3.17 3.03 0.00 -1.26 -5.08 105.19 104.76 2k1r n GLY 2 Ca 0.00 0.12 -0.11 0.00 0.00 0.00 0.00 46.02 46.03 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 -0.39 -0.16 1.61 -7.23 -1.26 -4.66 120.40 108.32 2k1r s VAL 3 Ca 0.00 0.19 -0.13 0.00 -1.81 0.00 0.00 61.98 60.22 2k1r s VAL 3 Cb 0.00 -0.56 -0.05 0.00 0.56 0.00 0.00 36.38 36.34 2k1r s VAL 3 CO 0.00 0.08 0.28 0.20 -0.31 0.00 0.00 175.10 175.35 2k1r s ASN 4 N 2.17 6.43 -0.02 4.85 -0.87 -0.63 -4.95 114.94 121.93 2k1r s ASN 4 Ca -0.03 0.50 -0.10 0.00 -1.57 0.00 0.00 52.86 51.66 2k1r s ASN 4 Cb -0.11 -2.17 -0.05 0.00 -0.02 0.00 0.00 41.25 38.89 2k1r s ASN 4 CO -0.11 0.12 0.31 -0.44 -2.57 0.00 0.00 177.10 174.41 2k1r s SER 5 N 0.34 6.62 -0.01 -1.22 0.01 -1.26 -1.49 113.70 116.69 2k1r s SER 5 Ca 0.16 0.73 -0.06 0.00 1.31 0.00 0.00 55.95 58.09 2k1r s SER 5 Cb -0.13 -2.16 0.00 0.00 0.21 0.00 0.00 66.02 63.94 2k1r s SER 5 CO 0.04 0.31 0.13 0.54 0.41 0.00 0.00 173.24 174.67 2k1r s VAL 6 N -1.15 0.06 -0.20 3.43 0.11 0.06 -5.00 120.40 117.70 2k1r s VAL 6 Ca 0.23 -0.53 -0.04 0.00 -2.93 0.00 0.00 61.98 58.72 2k1r s VAL 6 Cb -0.14 -0.37 -0.02 0.00 -1.53 0.00 0.00 36.38 34.32 2k1r s VAL 6 CO 0.12 -0.29 -0.03 -0.89 -3.33 0.00 0.00 175.10 170.68 2k1r s THR 7 N -1.02 3.60 -0.17 5.04 2.01 -1.26 -1.46 115.64 122.39 2k1r s THR 7 Ca -0.11 -0.43 -0.03 0.00 0.31 0.00 0.00 61.69 61.44 2k1r s THR 7 Cb -0.06 -2.62 -0.02 0.00 0.01 0.00 0.00 72.50 69.81 2k1r s THR 7 CO 0.01 0.43 -0.07 -0.63 -0.69 0.00 0.00 174.62 173.68 2k1r s ILE 8 N 1.15 3.45 0.01 1.82 1.01 0.06 -0.70 121.20 128.01 2k1r s ILE 8 Ca 0.02 -0.50 -0.30 0.00 0.00 0.00 0.00 60.65 59.87 2k1r s ILE 8 Cb -0.15 -2.51 -0.06 0.00 0.01 0.00 0.00 42.46 39.75 2k1r s ILE 8 CO 0.00 0.48 1.44 -0.44 0.00 0.00 0.00 174.94 176.42 2k1r s SER 9 N 0.71 6.81 -0.44 3.58 0.01 0.26 -0.20 113.70 124.43 2k1r s SER 9 Ca -0.03 2.18 0.02 0.00 1.31 0.00 0.00 55.95 59.43 2k1r s SER 9 Cb -0.15 -2.56 0.13 0.00 0.21 0.00 0.00 66.02 63.65 2k1r s SER 9 CO 0.02 -0.74 0.22 -0.69 0.41 0.00 0.00 173.24 172.45 2k1r s VAL 10 N 2.39 1.75 0.10 3.43 1.01 0.30 -0.62 120.40 128.76 2k1r s VAL 10 Ca 0.65 -2.64 0.18 0.00 0.00 0.00 0.00 61.98 60.17 2k1r s VAL 10 Cb -0.33 -2.24 0.12 0.00 0.00 0.00 0.00 36.38 33.93 2k1r s VAL 10 CO 0.27 -0.82 1.67 -0.08 0.00 0.00 0.00 175.10 176.14 2k1r h GLU 11 N 6.86 0.00 -0.02 2.72 4.81 -1.21 -3.25 114.58 124.49 2k1r h GLU 11 Ca -0.04 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.19 2k1r h GLU 11 Cb 0.93 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.31 2k1r h GLU 11 CO 0.54 0.41 -0.11 0.41 -0.73 0.00 0.00 179.01 179.53 2k1r n GLY 12 N 0.45 0.15 3.54 1.92 0.00 -1.25 -4.90 105.19 105.10 2k1r n GLY 12 Ca 0.00 -0.53 -0.41 0.00 0.00 0.00 0.00 46.02 45.09 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 -2.16 3.55 0.00 1.61 -2.45 -1.23 -4.93 119.30 113.69 2k1r s MET 13 Ca 0.30 -0.39 0.00 0.00 -1.25 0.00 0.00 55.69 54.35 2k1r s MET 13 Cb 0.20 -3.81 0.00 0.00 1.25 0.00 0.00 34.83 32.47 2k1r s MET 13 CO 0.39 -0.56 0.03 0.25 1.05 0.00 0.00 175.02 176.18 2k1r n THR 14 N 5.28 0.00 -4.16 10.11 -2.24 -1.26 -4.45 114.28 117.56 2k1r n THR 14 Ca -0.08 -0.26 -0.14 0.00 -2.27 0.00 0.00 64.05 61.30 2k1r n THR 14 Cb 0.49 1.05 -0.08 0.00 -2.10 0.00 0.00 70.33 69.69 2k1r n THR 14 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2k1r h ASN 16 N 2.35 0.00 0.62 0.00 2.35 -2.00 -2.19 115.58 116.72 2k1r h ASN 16 Ca -0.30 0.00 -0.20 0.00 -0.55 0.00 0.00 56.30 55.24 2k1r h ASN 16 Cb 1.24 0.00 -0.04 0.00 0.05 0.00 0.00 38.32 39.58 2k1r h ASN 16 CO 0.43 0.39 -1.52 -1.54 -1.65 0.00 0.00 177.43 173.55 2k1r n SER 17 N -3.49 0.84 0.18 5.81 3.41 -1.26 -3.63 113.62 115.48 2k1r n SER 17 Ca 0.00 0.38 -0.14 0.00 -0.26 0.00 0.00 58.87 58.85 2k1r n SER 17 Cb 0.54 0.13 -0.08 0.00 -0.26 0.00 0.00 64.21 64.54 2k1r n SER 17 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2k1r h VAL 19 N -0.61 0.92 -0.73 0.00 -1.51 -1.55 -1.29 116.25 111.48 2k1r h VAL 19 Ca -0.04 -0.02 0.01 0.00 -1.23 0.00 0.00 66.70 65.42 2k1r h VAL 19 Cb 0.44 0.87 -0.04 0.00 -2.13 0.00 0.00 31.29 30.43 2k1r h VAL 19 CO 0.07 0.01 0.48 -0.25 -1.23 0.00 0.00 177.57 176.65 2k1r h TRP 20 N 0.05 0.90 -0.40 5.19 7.01 -1.62 -3.24 115.95 123.85 2k1r h TRP 20 Ca 0.10 0.02 -0.05 0.00 2.11 0.00 0.00 58.89 61.07 2k1r h TRP 20 Cb 0.33 -0.30 -0.02 0.00 -2.10 0.00 0.00 29.16 27.07 2k1r h TRP 20 CO -0.00 0.56 0.05 1.15 -2.79 0.00 0.00 178.44 177.41 2k1r h THR 21 N 0.96 1.25 -0.62 2.65 2.02 -1.30 -2.91 112.91 114.97 2k1r h THR 21 Ca 0.27 -0.90 -0.02 0.00 0.77 0.00 0.00 66.41 66.53 2k1r h THR 21 Cb -0.08 1.06 -0.03 0.00 -1.74 0.00 0.00 68.15 67.36 2k1r h THR 21 CO -0.06 0.31 0.30 0.40 0.37 0.00 0.00 175.52 176.83 2k1r h ILE 22 N 0.51 1.22 -0.41 3.11 5.03 -1.65 -0.92 117.51 124.41 2k1r h ILE 22 Ca 0.12 -0.61 -0.00 0.00 -0.12 0.00 0.00 64.86 64.24 2k1r h ILE 22 Cb 0.40 0.47 -0.02 0.00 -3.03 0.00 0.00 36.82 34.64 2k1r h ILE 22 CO 0.01 0.25 0.24 -0.08 -0.68 0.00 0.00 178.15 177.89 2k1r h GLU 23 N 0.85 0.56 -0.06 2.37 4.81 -1.60 0.52 114.58 122.03 2k1r h GLU 23 Ca 0.21 -0.06 -0.21 0.00 -0.13 0.00 0.00 59.36 59.17 2k1r h GLU 23 Cb 0.12 -0.11 0.00 0.00 0.63 0.00 0.00 28.75 29.39 2k1r h GLU 23 CO -0.03 0.43 -0.84 1.96 -0.73 0.00 0.00 179.01 179.80 2k1r h GLN 24 N 0.53 0.50 -0.20 1.92 1.08 -1.41 -2.56 115.11 114.97 2k1r h GLN 24 Ca 0.14 -0.46 -0.11 0.00 -1.45 0.00 0.00 58.65 56.77 2k1r h GLN 24 Cb 0.02 0.11 -0.00 0.00 -0.05 0.00 0.00 27.48 27.57 2k1r h GLN 24 CO -0.03 1.10 -0.31 0.37 -0.95 0.00 0.00 178.83 179.02 2k1r h GLN 25 N 0.31 0.55 -0.15 1.46 5.75 -1.02 -3.27 115.11 118.74 2k1r h GLN 25 Ca -0.06 -0.33 -0.22 0.00 -0.15 0.00 0.00 58.65 57.88 2k1r h GLN 25 Cb 1.46 0.03 0.01 0.00 1.07 0.00 0.00 27.48 30.05 2k1r h GLN 25 CO 0.15 0.94 -0.78 0.97 -2.65 0.00 0.00 178.83 177.46 2k1r h ILE 26 N 0.22 1.28 -1.21 2.39 6.09 -0.99 -3.00 117.51 122.29 2k1r h ILE 26 Ca 0.02 -1.98 0.35 0.00 -1.37 0.00 0.00 64.86 61.88 2k1r h ILE 26 Cb 0.89 1.98 -0.07 0.00 0.47 0.00 0.00 36.82 40.09 2k1r h ILE 26 CO 0.07 0.63 0.84 1.23 -3.07 0.00 0.00 178.15 177.85 2k1r h GLY 27 N 0.59 0.51 2.00 8.18 0.00 -1.58 0.18 103.07 112.94 2k1r h GLY 27 Ca -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 47.33 47.20 2k1r h GLY 27 CO 0.16 -0.09 0.00 1.17 0.00 0.00 0.00 176.54 177.78 2k1r n LYS 28 N -4.35 0.14 0.12 4.80 4.81 -1.13 -2.55 118.16 119.99 2k1r n LYS 28 Ca 0.28 0.34 0.12 0.00 -0.87 0.00 0.00 58.31 58.19 2k1r n LYS 28 Cb 1.21 -1.75 0.23 0.00 0.02 0.00 0.00 35.03 34.74 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 0.00 0.00 0.00 3.15 2.07 -0.75 -3.48 116.25 117.24 2k1r h VAL 29 Ca 0.00 -0.67 0.00 0.00 0.82 0.00 0.00 66.70 66.85 2k1r h VAL 29 Cb 0.37 1.47 0.00 0.00 -1.52 0.00 0.00 31.29 31.61 2k1r h VAL 29 CO 0.00 0.00 0.00 -3.20 0.02 0.00 0.00 177.57 174.39 2k1r n ASN 30 N -2.46 0.00 0.22 0.57 2.85 -1.06 -4.65 115.26 110.74 2k1r n ASN 30 Ca 0.04 0.00 0.10 0.00 -0.11 0.00 0.00 54.58 54.61 2k1r n ASN 30 Cb 0.47 0.00 0.45 0.00 1.24 0.00 0.00 39.78 41.94 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 0.00 -5.77 8.20 0.00 -1.88 -3.45 103.07 100.17 2k1r h GLY 31 Ca 0.00 0.00 -0.73 0.00 0.00 0.00 0.00 47.33 46.60 2k1r h GLY 31 CO 0.00 0.00 0.40 3.33 0.00 0.00 0.00 176.54 180.27 2k1r n VAL 32 N -3.36 0.03 -0.02 4.60 0.24 -1.26 -1.11 118.33 117.46 2k1r n VAL 32 Ca 0.00 -0.01 0.01 0.00 -2.04 0.00 0.00 64.34 62.31 2k1r n VAL 32 Cb 0.44 -0.61 -0.08 0.00 -1.47 0.00 0.00 33.84 32.11 2k1r n VAL 32 CO 0.00 0.00 0.00 1.41 -2.14 0.00 0.00 176.83 176.10 2k1r n HIS 33 N 2.59 0.00 -3.60 6.34 8.25 0.35 -4.90 115.22 124.24 2k1r n HIS 33 Ca 0.20 0.00 -0.15 0.00 -0.26 0.00 0.00 57.72 57.51 2k1r n HIS 33 Cb 0.14 -0.33 -0.07 0.00 1.12 0.00 0.00 29.99 30.86 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 -2.54 -0.71 -0.07 4.41 2.46 -1.15 -4.98 115.29 112.71 2k1r s HIS 34 Ca -0.04 1.56 0.04 0.00 0.47 0.00 0.00 55.06 57.09 2k1r s HIS 34 Cb 0.05 0.30 0.00 0.00 -0.13 0.00 0.00 32.58 32.81 2k1r s HIS 34 CO 0.42 -0.45 -0.18 -1.50 -2.47 0.00 0.00 174.74 170.56 2k1r s ILE 35 N -0.20 1.58 -0.01 0.89 -1.16 -1.26 -1.30 121.20 119.74 2k1r s ILE 35 Ca -0.04 -0.76 0.03 0.00 -0.51 0.00 0.00 60.65 59.37 2k1r s ILE 35 Cb -0.03 -1.38 -0.00 0.00 0.61 0.00 0.00 42.46 41.66 2k1r s ILE 35 CO 0.04 0.45 -0.10 -0.75 -2.81 0.00 0.00 174.94 171.78 2k1r s LYS 36 N 0.32 0.85 -0.06 3.50 2.20 -0.40 -5.03 119.74 121.13 2k1r s LYS 36 Ca -0.12 -0.34 -0.02 0.00 -0.36 0.00 0.00 55.97 55.13 2k1r s LYS 36 Cb -0.15 -0.81 0.04 0.00 -1.51 0.00 0.00 37.83 35.40 2k1r s LYS 36 CO 0.05 0.18 0.11 0.14 -0.36 0.00 0.00 175.35 175.47 2k1r s VAL 37 N -0.09 -0.14 -0.39 4.02 -7.23 -1.26 -0.68 120.40 114.63 2k1r s VAL 37 Ca 0.02 0.30 -0.09 0.00 -1.81 0.00 0.00 61.98 60.40 2k1r s VAL 37 Cb -0.05 -0.21 0.06 0.00 0.56 0.00 0.00 36.38 36.73 2k1r s VAL 37 CO -0.00 0.12 0.20 -0.44 -0.31 0.00 0.00 175.10 174.68 2k1r s SER 38 N 1.74 5.57 0.49 4.85 0.01 -0.21 -4.97 113.70 121.18 2k1r s SER 38 Ca -0.02 -1.29 0.19 0.00 1.31 0.00 0.00 55.95 56.13 2k1r s SER 38 Cb -0.12 -1.96 1.21 0.00 0.21 0.00 0.00 66.02 65.36 2k1r s SER 38 CO -0.05 -0.44 2.06 0.17 0.41 0.00 0.00 173.24 175.39 2k1r h LEU 39 N 8.36 0.00 0.00 2.44 8.10 -1.86 -1.79 115.31 130.55 2k1r h LEU 39 Ca -0.23 0.00 0.00 0.00 0.11 0.00 0.00 57.88 57.76 2k1r h LEU 39 Cb 1.09 0.00 0.00 0.00 -0.44 0.00 0.00 40.66 41.31 2k1r h LEU 39 CO 0.69 0.12 -1.33 -1.84 -4.11 0.00 0.00 178.44 171.97 2k1r n GLU 40 N -4.19 0.37 -0.00 0.17 0.00 -1.26 -4.24 120.64 111.49 2k1r n GLU 40 Ca -0.02 -0.06 0.10 0.00 0.00 0.00 0.00 57.16 57.18 2k1r n GLU 40 Cb 0.20 -1.57 -0.11 0.00 0.00 0.00 0.00 31.44 29.96 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 -2.01 0.15 -3.88 3.44 1.02 -1.00 -5.00 120.64 113.35 2k1r n GLU 41 Ca 0.00 -0.04 -0.29 0.00 -0.02 0.00 0.00 57.16 56.81 2k1r n GLU 41 Cb 0.47 -1.51 0.03 0.00 -0.02 0.00 0.00 31.44 30.41 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 -1.68 -5.55 -4.08 3.49 4.01 -0.71 -4.94 118.16 108.71 2k1r n LYS 42 Ca 0.02 0.61 -0.09 0.00 -0.51 0.00 0.00 58.31 58.34 2k1r n LYS 42 Cb 0.38 -5.47 -0.09 0.00 -0.51 0.00 0.00 35.03 29.35 2k1r n LYS 42 CO 0.00 0.00 0.00 0.54 -1.11 0.00 0.00 177.40 176.83 2k1r s ASN 43 N -3.43 0.24 -0.19 4.39 2.20 -1.24 -0.54 114.94 116.38 2k1r s ASN 43 Ca 0.59 -1.07 -0.04 0.00 -0.94 0.00 0.00 52.86 51.40 2k1r s ASN 43 Cb -0.29 0.33 0.06 0.00 -2.00 0.00 0.00 41.25 39.35 2k1r s ASN 43 CO 0.83 -0.76 0.08 0.00 -2.94 0.00 0.00 177.10 174.30 2k1r s ALA 44 N -4.00 0.60 -0.29 3.54 0.00 0.72 -1.04 121.76 121.29 2k1r s ALA 44 Ca 0.20 -0.47 -0.04 0.00 0.00 0.00 0.00 51.96 51.65 2k1r s ALA 44 Cb 0.06 -1.10 0.03 0.00 0.00 0.00 0.00 23.12 22.12 2k1r s ALA 44 CO -0.01 -1.21 0.02 0.99 0.00 0.00 0.00 175.76 175.56 2k1r s THR 45 N 2.06 3.30 0.02 0.00 2.01 0.14 -0.76 115.64 122.42 2k1r s THR 45 Ca 0.02 -1.09 -0.08 0.00 0.31 0.00 0.00 61.69 60.85 2k1r s THR 45 Cb -0.16 -2.79 0.00 0.00 0.01 0.00 0.00 72.50 69.56 2k1r s THR 45 CO -0.11 0.01 0.15 -0.51 -0.69 0.00 0.00 174.62 173.47 2k1r s ILE 46 N 1.35 0.10 -0.09 1.82 2.07 -0.53 -1.27 121.20 124.65 2k1r s ILE 46 Ca -0.01 -0.80 0.04 0.00 -1.41 0.00 0.00 60.65 58.46 2k1r s ILE 46 Cb -0.18 -0.64 -0.00 0.00 0.13 0.00 0.00 42.46 41.77 2k1r s ILE 46 CO -0.01 -0.44 -0.23 -0.63 -1.91 0.00 0.00 174.94 171.72 2k1r s ILE 47 N -1.88 2.15 0.04 2.00 1.01 -0.42 -0.76 121.20 123.34 2k1r s ILE 47 Ca -0.11 -1.00 0.02 0.00 0.00 0.00 0.00 60.65 59.56 2k1r s ILE 47 Cb -0.05 -1.81 -0.02 0.00 0.01 0.00 0.00 42.46 40.59 2k1r s ILE 47 CO -0.01 0.56 -0.07 -0.72 0.00 0.00 0.00 174.94 174.71 2k1r s TYR 48 N 0.17 0.59 -0.10 3.97 1.13 -0.56 -0.50 117.35 122.05 2k1r s TYR 48 Ca -0.13 -0.48 -0.30 0.00 -1.41 0.00 0.00 57.07 54.75 2k1r s TYR 48 Cb -0.16 -0.36 -0.03 0.00 -1.10 0.00 0.00 41.96 40.30 2k1r s TYR 48 CO 0.07 -0.10 1.36 0.34 -2.51 0.00 0.00 175.55 174.72 2k1r s ASP 49 N -1.48 6.88 0.58 -0.18 2.15 -0.26 -1.60 116.67 122.76 2k1r s ASP 49 Ca -0.10 1.90 0.36 0.00 0.43 0.00 0.00 52.55 55.14 2k1r s ASP 49 Cb -0.10 -2.54 1.62 0.00 -0.30 0.00 0.00 42.92 41.60 2k1r s ASP 49 CO 0.00 -0.77 2.08 1.55 -0.17 0.00 0.00 175.17 177.86 2k1r h PRO 50 N 8.33 0.00 0.09 4.34 0.13 -1.86 -2.87 132.00 140.16 2k1r h PRO 50 Ca -0.32 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 64.80 2k1r h PRO 50 Cb 1.14 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.27 2k1r h PRO 50 CO 0.94 0.01 -0.04 0.87 -0.23 0.00 0.00 178.00 179.55 2k1r h LYS 51 N 0.00 -0.11 0.00 0.86 1.57 -1.96 -3.29 116.57 113.64 2k1r h LYS 51 Ca -0.00 0.01 -0.02 0.00 -1.87 0.00 0.00 60.65 58.76 2k1r h LYS 51 Cb 0.39 0.03 -0.00 0.00 0.08 0.00 0.00 32.23 32.72 2k1r h LYS 51 CO 0.00 0.17 -0.12 -0.07 -0.57 0.00 0.00 179.45 178.86 2k1r h LEU 52 N -0.39 0.00 -7.68 2.94 4.07 -1.93 -3.48 115.31 108.83 2k1r h LEU 52 Ca -0.01 0.00 0.06 0.00 0.08 0.00 0.00 57.88 58.01 2k1r h LEU 52 Cb 0.33 0.00 -0.07 0.00 1.08 0.00 0.00 40.66 42.00 2k1r h LEU 52 CO 0.02 0.12 0.26 0.00 -1.08 0.00 0.00 178.44 177.76 2k1r s GLN 53 N -3.20 1.57 0.21 1.13 -2.07 -1.09 -4.94 119.66 111.26 2k1r s GLN 53 Ca 0.06 -0.80 0.01 0.00 -1.82 0.00 0.00 55.36 52.80 2k1r s GLN 53 Cb 0.06 0.58 -0.05 0.00 -1.09 0.00 0.00 33.01 32.51 2k1r s GLN 53 CO 0.68 -0.71 0.07 0.95 -1.32 0.00 0.00 175.29 174.95 2k1r s THR 54 N -3.79 0.46 0.45 3.63 -4.23 -1.26 -4.19 115.64 106.71 2k1r s THR 54 Ca 0.08 -1.98 0.22 0.00 -1.18 0.00 0.00 61.69 58.83 2k1r s THR 54 Cb -0.04 -2.40 0.42 0.00 1.34 0.00 0.00 72.50 71.82 2k1r s THR 54 CO 0.01 -0.19 1.84 -0.65 -0.54 0.00 0.00 174.62 175.08 2k1r h PRO 55 N 2.57 0.27 -0.47 3.99 0.11 -2.00 -1.80 132.00 134.67 2k1r h PRO 55 Ca -0.37 -0.02 -0.01 0.00 0.11 0.00 0.00 66.00 65.71 2k1r h PRO 55 Cb 1.23 -0.06 -0.02 0.00 0.11 0.00 0.00 31.00 32.26 2k1r h PRO 55 CO 0.60 0.18 0.26 -0.22 -0.21 0.00 0.00 178.00 178.61 2k1r h LYS 56 N 0.28 0.65 -0.73 1.05 3.64 -2.00 -2.36 116.57 117.09 2k1r h LYS 56 Ca 0.50 -0.08 0.08 0.00 -1.27 0.00 0.00 60.65 59.88 2k1r h LYS 56 Cb 1.46 -0.13 -0.05 0.00 -0.41 0.00 0.00 32.23 33.11 2k1r h LYS 56 CO -0.16 0.51 0.48 1.15 -2.27 0.00 0.00 179.45 179.17 2k1r h THR 57 N 0.62 0.98 -0.45 1.00 2.02 -1.72 -1.94 112.91 113.41 2k1r h THR 57 Ca 0.16 -0.24 -0.11 0.00 0.77 0.00 0.00 66.41 66.99 2k1r h THR 57 Cb 0.05 0.22 -0.01 0.00 -1.74 0.00 0.00 68.15 66.66 2k1r h THR 57 CO -0.03 0.13 -0.14 -0.07 0.37 0.00 0.00 175.52 175.78 2k1r h LEU 58 N 0.70 0.91 -1.45 2.58 4.07 -1.31 -3.13 115.31 117.70 2k1r h LEU 58 Ca 0.32 -0.37 0.09 0.00 0.08 0.00 0.00 57.88 58.01 2k1r h LEU 58 Cb 0.35 -0.25 -0.05 0.00 1.08 0.00 0.00 40.66 41.79 2k1r h LEU 58 CO -0.11 1.08 0.48 1.56 -1.08 0.00 0.00 178.44 180.36 2k1r h GLN 59 N 0.74 0.61 -0.11 1.13 4.20 -0.83 -3.04 115.11 117.81 2k1r h GLN 59 Ca 0.11 -0.04 -0.10 0.00 0.06 0.00 0.00 58.65 58.68 2k1r h GLN 59 Cb 0.70 -0.14 -0.01 0.00 0.30 0.00 0.00 27.48 28.33 2k1r h GLN 59 CO 0.05 0.40 -0.40 0.93 -0.67 0.00 0.00 178.83 179.15 2k1r h GLU 60 N 0.63 0.23 0.00 1.46 5.08 -1.46 -2.70 114.58 117.81 2k1r h GLU 60 Ca 0.33 -0.11 -0.06 0.00 -1.00 0.00 0.00 59.36 58.52 2k1r h GLU 60 Cb 0.47 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.70 2k1r h GLU 60 CO -0.12 0.60 -0.30 0.00 -1.00 0.00 0.00 179.01 178.20 2k1r h ALA 61 N 1.39 1.39 -0.15 3.43 0.00 -1.63 -0.13 119.26 123.55 2k1r h ALA 61 Ca 0.02 -0.27 -0.14 0.00 0.00 0.00 0.00 54.91 54.52 2k1r h ALA 61 Cb 0.79 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.54 2k1r h ALA 61 CO 0.06 0.37 -0.47 0.82 0.00 0.00 0.00 179.25 180.04 2k1r h ILE 62 N 0.00 1.34 -0.06 0.00 1.08 -1.60 -3.29 117.51 114.98 2k1r h ILE 62 Ca -0.00 -1.73 -0.10 0.00 -0.39 0.00 0.00 64.86 62.63 2k1r h ILE 62 Cb 0.57 2.02 -0.01 0.00 -3.07 0.00 0.00 36.82 36.32 2k1r h ILE 62 CO 0.04 0.53 -0.42 -0.78 -0.69 0.00 0.00 178.15 176.82 2k1r h ASP 63 N 0.23 0.14 0.07 1.72 3.58 -1.19 -2.77 116.42 118.22 2k1r h ASP 63 Ca -0.01 -0.06 -0.00 0.00 0.42 0.00 0.00 57.03 57.38 2k1r h ASP 63 Cb 1.09 -0.04 -0.00 0.00 1.72 0.00 0.00 39.33 42.10 2k1r h ASP 63 CO 0.10 0.56 -0.00 0.44 -2.88 0.00 0.00 179.24 177.46 2k1r h ASP 64 N 0.12 0.00 0.00 2.28 3.32 -1.09 -3.39 116.42 117.65 2k1r h ASP 64 Ca 0.01 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.06 2k1r h ASP 64 Cb 0.80 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.35 2k1r h ASP 64 CO 0.06 0.00 0.00 0.23 -1.72 0.00 0.00 179.24 177.81 2k1r n MET 65 N -3.09 0.00 -2.75 3.56 2.81 -1.05 -5.08 117.12 111.52 2k1r n MET 65 Ca -0.03 0.00 -0.09 0.00 -1.81 0.00 0.00 57.70 55.77 2k1r n MET 65 Cb 0.09 0.00 0.09 0.00 -0.71 0.00 0.00 33.22 32.69 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 1.09 2.85 3.03 0.00 -1.23 -5.10 105.19 110.82 2k1r n GLY 66 Ca 0.00 -0.20 -0.20 0.00 0.00 0.00 0.00 46.02 45.62 2k1r n GLY 66 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 2k1r n PHE 67 N 0.01 -0.17 -4.54 1.61 3.72 -1.23 -5.02 117.46 111.83 2k1r n PHE 67 Ca 0.04 -2.32 -0.22 0.00 -0.05 0.00 0.00 57.45 54.90 2k1r n PHE 67 Cb 0.75 0.09 -0.14 0.00 -0.94 0.00 0.00 39.48 39.24 2k1r n PHE 67 CO 0.00 0.00 0.00 0.34 -0.05 0.00 0.00 176.76 177.05 2k1r s ASP 68 N -3.11 1.81 0.13 4.37 2.15 -1.26 -4.59 116.67 116.16 2k1r s ASP 68 Ca 0.24 -0.38 -0.07 0.00 0.43 0.00 0.00 52.55 52.76 2k1r s ASP 68 Cb 0.01 -0.16 -0.01 0.00 -0.30 0.00 0.00 42.92 42.46 2k1r s ASP 68 CO 0.17 0.12 0.21 0.00 -0.17 0.00 0.00 175.17 175.49 2k1r s ALA 69 N -0.62 0.08 -0.10 3.66 0.00 -1.26 -1.03 121.76 122.49 2k1r s ALA 69 Ca 0.04 -0.90 -0.06 0.00 0.00 0.00 0.00 51.96 51.04 2k1r s ALA 69 Cb -0.07 0.72 0.04 0.00 0.00 0.00 0.00 23.12 23.81 2k1r s ALA 69 CO 0.01 -0.57 0.23 0.08 0.00 0.00 0.00 175.76 175.51 2k1r s VAL 70 N -3.94 -0.03 -0.26 0.00 1.01 0.21 -5.00 120.40 112.38 2k1r s VAL 70 Ca 0.14 0.12 -0.28 0.00 0.00 0.00 0.00 61.98 61.96 2k1r s VAL 70 Cb 0.05 -0.36 0.01 0.00 0.00 0.00 0.00 36.38 36.08 2k1r s VAL 70 CO -0.04 0.05 1.01 -0.63 0.00 0.00 0.00 175.10 175.49 2k1r s ILE 71 N 1.03 4.66 0.12 2.22 1.01 -1.26 -0.58 121.20 128.40 2k1r s ILE 71 Ca -0.07 1.84 0.01 0.00 0.00 0.00 0.00 60.65 62.42 2k1r s ILE 71 Cb -0.09 -4.30 -0.00 0.00 0.01 0.00 0.00 42.46 38.08 2k1r s ILE 71 CO -0.07 -0.25 0.02 1.41 0.00 0.00 0.00 174.94 176.06 2k1r n HIS 72 N 6.41 0.16 -0.42 3.97 8.25 0.12 -4.95 115.22 128.77 2k1r n HIS 72 Ca 0.11 -0.67 0.00 0.00 -0.26 0.00 0.00 57.72 56.90 2k1r n HIS 72 Cb 0.47 -0.04 0.00 0.00 1.12 0.00 0.00 29.99 31.53 2k1r n HIS 72 CO 0.00 0.00 0.00 -1.71 0.64 0.00 0.00 176.34 175.27