#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jqy n PRO 2 N 0.00 0.54 -0.02 0.00 -0.04 -1.26 -4.90 135.00 129.31 1jqy n PRO 2 Ca 0.00 0.19 0.05 0.00 -0.04 0.00 0.00 63.50 63.70 1jqy n PRO 2 Cb 0.00 -1.43 0.05 0.00 -0.04 0.00 0.00 33.50 32.08 1jqy n PRO 2 CO 0.00 0.00 0.00 1.04 -0.04 0.00 0.00 175.50 176.50 1jqy n GLN 3 N 0.73 0.71 -3.90 0.54 6.02 -1.26 -4.96 117.38 115.26 1jqy n GLN 3 Ca 0.12 -1.21 -0.10 0.00 -0.01 0.00 0.00 57.00 55.80 1jqy n GLN 3 Cb 0.37 -1.20 -0.09 0.00 1.02 0.00 0.00 30.24 30.34 1jqy n GLN 3 CO 0.00 0.00 0.00 0.95 -1.01 0.00 0.00 177.06 177.00 1jqy s THR 4 N -0.86 0.12 0.23 5.09 -4.23 -1.26 -5.06 115.64 109.66 1jqy s THR 4 Ca 0.13 -0.99 -0.08 0.00 -1.18 0.00 0.00 61.69 59.57 1jqy s THR 4 Cb 0.09 -0.82 0.20 0.00 1.34 0.00 0.00 72.50 73.31 1jqy s THR 4 CO 0.13 -0.55 1.88 -0.29 -0.54 0.00 0.00 174.62 175.25 1jqy h ILE 5 N 3.73 1.24 0.11 2.99 2.10 -1.95 -1.98 117.51 123.74 1jqy h ILE 5 Ca -0.32 -0.50 -0.00 0.00 1.08 0.00 0.00 64.86 65.12 1jqy h ILE 5 Cb 1.19 0.01 -0.00 0.00 -1.09 0.00 0.00 36.82 36.92 1jqy h ILE 5 CO 0.48 0.24 -0.08 0.74 -1.08 0.00 0.00 178.15 178.46 1jqy h THR 6 N 1.18 0.82 -0.09 2.19 2.02 -1.98 1.01 112.91 118.07 1jqy h THR 6 Ca 0.31 0.00 0.01 0.00 0.77 0.00 0.00 66.41 67.51 1jqy h THR 6 Cb -0.07 0.82 -0.03 0.00 -1.74 0.00 0.00 68.15 67.14 1jqy h THR 6 CO -0.06 0.00 -0.23 -0.33 0.37 0.00 0.00 175.52 175.27 1jqy h GLU 7 N -0.20 -0.21 -0.59 6.66 5.08 -1.94 -0.23 114.58 123.15 1jqy h GLU 7 Ca -0.01 0.01 0.10 0.00 -1.00 0.00 0.00 59.36 58.47 1jqy h GLU 7 Cb 0.17 0.05 -0.11 0.00 0.50 0.00 0.00 28.75 29.36 1jqy h GLU 7 CO -0.00 -0.14 -0.34 1.25 -1.00 0.00 0.00 179.01 178.78 1jqy h LEU 8 N -0.22 -1.17 -1.96 1.33 6.46 -1.10 0.56 115.31 119.21 1jqy h LEU 8 Ca 0.02 0.23 0.16 0.00 -0.12 0.00 0.00 57.88 58.16 1jqy h LEU 8 Cb 0.27 0.58 -0.02 0.00 -0.73 0.00 0.00 40.66 40.76 1jqy h LEU 8 CO -0.20 -0.31 0.41 0.00 -0.62 0.00 0.00 178.44 177.72 1jqy n SER 10 N -4.38 0.78 0.08 0.00 7.64 0.19 -3.43 113.62 114.50 1jqy n SER 10 Ca 0.11 0.60 0.11 0.00 1.01 0.00 0.00 58.87 60.70 1jqy n SER 10 Cb 0.62 -0.80 0.44 0.00 -1.01 0.00 0.00 64.21 63.46 1jqy n SER 10 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 1jqy n GLU 11 N -2.26 0.13 -4.30 1.43 1.02 -0.49 -4.81 120.64 111.36 1jqy n GLU 11 Ca 0.05 0.30 -0.32 0.00 -0.02 0.00 0.00 57.16 57.16 1jqy n GLU 11 Cb 0.38 -1.72 -0.09 0.00 -0.02 0.00 0.00 31.44 29.99 1jqy n GLU 11 CO 0.00 0.00 0.00 0.71 1.18 0.00 0.00 177.13 179.02 1jqy s TYR 12 N -3.16 3.04 -0.14 -0.32 1.51 -1.22 -5.11 117.35 111.94 1jqy s TYR 12 Ca 0.07 0.05 -0.27 0.00 -1.01 0.00 0.00 57.07 55.91 1jqy s TYR 12 Cb 0.11 -1.65 -0.01 0.00 -0.11 0.00 0.00 41.96 40.29 1jqy s TYR 12 CO 0.41 0.45 0.91 0.50 -1.11 0.00 0.00 175.55 176.70 1jqy s ARG 13 N -1.57 4.35 -0.06 -0.62 3.52 -1.26 -3.76 118.95 119.55 1jqy s ARG 13 Ca 0.19 1.18 -0.00 0.00 -0.13 0.00 0.00 55.73 56.97 1jqy s ARG 13 Cb -0.11 -3.56 0.00 0.00 -1.56 0.00 0.00 34.95 29.72 1jqy s ARG 13 CO 0.10 -0.33 0.05 0.09 -0.81 0.00 0.00 175.30 174.40 1jqy n ASN 14 N 5.16 -2.18 -3.27 -2.12 5.03 -1.26 -4.96 115.26 111.65 1jqy n ASN 14 Ca 0.06 -0.02 -0.13 0.00 0.87 0.00 0.00 54.58 55.37 1jqy n ASN 14 Cb 0.49 -0.69 -0.01 0.00 -1.02 0.00 0.00 39.78 38.55 1jqy n ASN 14 CO 0.00 0.00 0.00 0.35 -1.83 0.00 0.00 177.26 175.78 1jqy n THR 15 N -2.62 0.00 0.00 3.41 -2.24 -1.25 -0.34 114.28 111.25 1jqy n THR 15 Ca 0.00 -1.01 0.00 0.00 -2.27 0.00 0.00 64.05 60.77 1jqy n THR 15 Cb 0.50 -0.18 0.00 0.00 -2.10 0.00 0.00 70.33 68.55 1jqy n THR 15 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1jqy n GLN 16 N -0.98 0.00 -2.97 -0.78 10.64 -1.00 -4.71 117.38 117.57 1jqy n GLN 16 Ca -0.03 0.00 -0.32 0.00 -1.83 0.00 0.00 57.00 54.82 1jqy n GLN 16 Cb 0.29 0.00 -0.06 0.00 -0.86 0.00 0.00 30.24 29.61 1jqy n GLN 16 CO 0.00 0.00 0.00 0.42 -1.83 0.00 0.00 177.06 175.65 1jqy s ILE 17 N -0.40 4.60 -0.30 -0.39 1.01 -1.26 -2.85 121.20 121.61 1jqy s ILE 17 Ca 0.00 1.08 0.02 0.00 0.00 0.00 0.00 60.65 61.75 1jqy s ILE 17 Cb 0.00 -3.63 0.09 0.00 0.01 0.00 0.00 42.46 38.93 1jqy s ILE 17 CO 0.00 -0.29 0.02 -0.31 0.00 0.00 0.00 174.94 174.36 1jqy s TYR 18 N -2.12 2.88 -0.56 3.97 1.51 -0.41 -4.99 117.35 117.62 1jqy s TYR 18 Ca 0.56 -2.32 -0.28 0.00 -1.01 0.00 0.00 57.07 54.02 1jqy s TYR 18 Cb -0.10 -2.21 0.02 0.00 -0.11 0.00 0.00 41.96 39.57 1jqy s TYR 18 CO 0.19 -0.88 1.31 0.99 -1.11 0.00 0.00 175.55 176.04 1jqy s THR 19 N 1.22 3.90 -0.23 -0.71 2.01 -1.26 -1.62 115.64 118.94 1jqy s THR 19 Ca 0.05 0.80 0.05 0.00 0.31 0.00 0.00 61.69 62.90 1jqy s THR 19 Cb -0.19 -4.57 -0.18 0.00 0.01 0.00 0.00 72.50 67.58 1jqy s THR 19 CO -0.11 -1.23 -0.15 -0.38 -0.69 0.00 0.00 174.62 172.05 1jqy n ILE 20 N 6.78 1.39 -2.43 1.82 2.08 0.40 -4.99 119.36 124.41 1jqy n ILE 20 Ca 0.11 -0.60 -0.14 0.00 0.56 0.00 0.00 62.75 62.68 1jqy n ILE 20 Cb 0.49 -1.17 0.01 0.00 -0.75 0.00 0.00 39.64 38.22 1jqy n ILE 20 CO 0.00 0.00 0.00 -3.20 0.56 0.00 0.00 176.55 173.91 1jqy n ASN 21 N -3.10 -2.14 -3.64 4.38 2.85 0.18 -4.92 115.26 108.86 1jqy n ASN 21 Ca -0.41 -0.20 -0.01 0.00 -0.11 0.00 0.00 54.58 53.84 1jqy n ASN 21 Cb 1.00 -0.66 -0.01 0.00 1.24 0.00 0.00 39.78 41.35 1jqy n ASN 21 CO 0.00 0.00 0.00 -0.62 -2.11 0.00 0.00 177.26 174.53 1jqy s ASP 22 N -1.31 -0.12 0.35 1.20 2.15 -0.18 -4.88 116.67 113.89 1jqy s ASP 22 Ca 0.10 -0.16 -0.08 0.00 0.43 0.00 0.00 52.55 52.84 1jqy s ASP 22 Cb -0.01 0.25 -0.06 0.00 -0.30 0.00 0.00 42.92 42.80 1jqy s ASP 22 CO 0.37 -0.44 0.67 -1.59 -0.17 0.00 0.00 175.17 174.00 1jqy s LYS 23 N -2.67 3.72 0.25 4.34 -2.85 -1.26 0.16 119.74 121.43 1jqy s LYS 23 Ca 0.12 0.26 -0.30 0.00 -1.00 0.00 0.00 55.97 55.05 1jqy s LYS 23 Cb 0.02 -2.51 -0.10 0.00 -2.06 0.00 0.00 37.83 33.18 1jqy s LYS 23 CO -0.03 0.08 1.50 0.42 0.10 0.00 0.00 175.35 177.42 1jqy s ILE 24 N -2.23 2.48 -0.10 3.79 1.01 -1.26 -4.76 121.20 120.13 1jqy s ILE 24 Ca 0.48 0.40 -0.05 0.00 0.00 0.00 0.00 60.65 61.48 1jqy s ILE 24 Cb -0.10 -3.25 -0.26 0.00 0.01 0.00 0.00 42.46 38.85 1jqy s ILE 24 CO 0.30 0.06 0.46 0.25 0.00 0.00 0.00 174.94 176.01 1jqy h LEU 25 N 5.15 0.39 -7.76 2.97 5.85 -1.64 -3.48 115.31 116.80 1jqy h LEU 25 Ca -0.46 -0.83 -0.23 0.00 0.84 0.00 0.00 57.88 57.20 1jqy h LEU 25 Cb 1.22 -0.13 -0.28 0.00 0.37 0.00 0.00 40.66 41.84 1jqy h LEU 25 CO 0.80 1.74 -0.72 -0.94 -0.34 0.00 0.00 178.44 178.97 1jqy s SER 26 N -6.96 0.06 -0.14 1.25 1.04 -1.17 -4.96 113.70 102.82 1jqy s SER 26 Ca -0.19 -0.04 0.02 0.00 0.48 0.00 0.00 55.95 56.23 1jqy s SER 26 Cb 0.07 0.00 0.01 0.00 0.10 0.00 0.00 66.02 66.20 1jqy s SER 26 CO 0.79 -0.01 -0.22 -0.47 0.98 0.00 0.00 173.24 174.31 1jqy s TYR 27 N -0.09 2.65 -0.01 5.02 5.04 -1.26 -1.90 117.35 126.79 1jqy s TYR 27 Ca -0.01 -1.36 0.05 0.00 -2.44 0.00 0.00 57.07 53.32 1jqy s TYR 27 Cb -0.01 -1.81 -0.01 0.00 0.35 0.00 0.00 41.96 40.48 1jqy s TYR 27 CO -0.00 -0.62 -0.18 0.99 -1.34 0.00 0.00 175.55 174.40 1jqy s THR 28 N 0.86 1.40 -0.01 4.34 2.01 0.22 -4.98 115.64 119.47 1jqy s THR 28 Ca -0.06 -0.76 0.01 0.00 0.31 0.00 0.00 61.69 61.20 1jqy s THR 28 Cb -0.15 -1.16 0.00 0.00 0.01 0.00 0.00 72.50 71.20 1jqy s THR 28 CO -0.03 0.40 -0.04 -0.70 -0.69 0.00 0.00 174.62 173.56 1jqy s GLU 29 N -0.41 0.44 -0.05 4.92 2.12 -1.26 -1.15 118.70 123.31 1jqy s GLU 29 Ca 0.07 -0.13 0.02 0.00 0.36 0.00 0.00 54.97 55.29 1jqy s GLU 29 Cb -0.07 -0.45 0.01 0.00 0.26 0.00 0.00 34.13 33.88 1jqy s GLU 29 CO -0.01 0.05 -0.11 0.45 -0.54 0.00 0.00 175.26 175.10 1jqy s SER 30 N 0.18 1.59 -0.04 -1.70 0.15 -0.12 -4.98 113.70 108.78 1jqy s SER 30 Ca -0.02 -0.26 0.07 0.00 0.70 0.00 0.00 55.95 56.44 1jqy s SER 30 Cb -0.05 -0.68 0.13 0.00 -1.71 0.00 0.00 66.02 63.71 1jqy s SER 30 CO -0.00 0.04 1.08 1.15 1.20 0.00 0.00 173.24 176.70 1jqy n MET 31 N 3.71 2.53 -2.52 5.44 0.00 -1.26 -2.03 117.12 122.99 1jqy n MET 31 Ca -0.22 -1.89 -0.40 0.00 0.00 0.00 0.00 57.70 55.18 1jqy n MET 31 Cb 0.52 -1.19 -0.04 0.00 0.00 0.00 0.00 33.22 32.50 1jqy n MET 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 1jqy s ALA 32 N -1.57 3.39 0.21 3.17 0.00 -1.26 -4.89 121.76 120.81 1jqy s ALA 32 Ca 0.12 0.84 -0.30 0.00 0.00 0.00 0.00 51.96 52.63 1jqy s ALA 32 Cb 0.10 -3.32 -0.16 0.00 0.00 0.00 0.00 23.12 19.74 1jqy s ALA 32 CO 0.03 -0.13 0.82 0.41 0.00 0.00 0.00 175.76 176.88 1jqy n GLY 33 N 1.53 -0.88 4.46 0.00 0.00 -1.26 -0.63 105.19 108.41 1jqy n GLY 33 Ca 0.00 0.39 0.00 0.00 0.00 0.00 0.00 46.02 46.41 1jqy n GLY 33 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1jqy n LYS 34 N 1.05 0.00 -2.29 1.61 5.02 -1.26 -4.77 118.16 117.51 1jqy n LYS 34 Ca 0.15 0.00 -0.22 0.00 -2.02 0.00 0.00 58.31 56.22 1jqy n LYS 34 Cb 0.26 -4.20 0.02 0.00 -0.02 0.00 0.00 35.03 31.09 1jqy n LYS 34 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 1jqy n ARG 35 N -2.00 3.23 -2.64 1.97 5.12 0.20 -4.95 116.66 117.59 1jqy n ARG 35 Ca 0.00 -4.17 -0.42 0.00 -1.93 0.00 0.00 57.85 51.33 1jqy n ARG 35 Cb 0.00 -2.15 -0.03 0.00 -1.16 0.00 0.00 32.46 29.13 1jqy n ARG 35 CO 0.00 0.00 0.00 -1.21 -1.93 0.00 0.00 177.63 174.49 1jqy s GLU 36 N -3.57 3.54 0.23 5.56 8.01 -1.20 -4.18 118.70 127.09 1jqy s GLU 36 Ca 0.46 -1.16 -0.22 0.00 0.01 0.00 0.00 54.97 54.06 1jqy s GLU 36 Cb 0.40 -5.14 0.04 0.00 -4.31 0.00 0.00 34.13 25.12 1jqy s GLU 36 CO -0.05 -2.11 0.75 0.00 0.01 0.00 0.00 175.26 173.87 1jqy s MET 37 N 4.56 1.59 0.01 1.61 0.23 -0.86 -3.99 119.30 122.45 1jqy s MET 37 Ca 0.42 -0.85 0.04 0.00 -1.03 0.00 0.00 55.69 54.27 1jqy s MET 37 Cb -0.02 0.56 -0.02 0.00 -1.53 0.00 0.00 34.83 33.83 1jqy s MET 37 CO -0.07 -0.73 -0.13 0.08 -2.03 0.00 0.00 175.02 172.14 1jqy s VAL 38 N -3.76 1.04 -0.03 5.16 1.01 -1.24 -0.94 120.40 121.63 1jqy s VAL 38 Ca 0.10 -0.76 0.03 0.00 0.00 0.00 0.00 61.98 61.34 1jqy s VAL 38 Cb -0.04 -0.91 0.00 0.00 0.00 0.00 0.00 36.38 35.43 1jqy s VAL 38 CO 0.03 0.14 -0.11 -0.63 0.00 0.00 0.00 175.10 174.53 1jqy s ILE 39 N -0.57 0.93 -0.04 2.22 1.01 -0.30 -0.14 121.20 124.31 1jqy s ILE 39 Ca 0.03 -0.43 0.06 0.00 0.00 0.00 0.00 60.65 60.31 1jqy s ILE 39 Cb -0.06 -0.82 -0.01 0.00 0.01 0.00 0.00 42.46 41.58 1jqy s ILE 39 CO 0.00 0.28 -0.21 0.27 0.00 0.00 0.00 174.94 175.28 1jqy s ILE 40 N 0.21 1.74 0.34 2.92 -4.36 0.69 -0.61 121.20 122.13 1jqy s ILE 40 Ca -0.04 -0.91 0.08 0.00 -0.26 0.00 0.00 60.65 59.52 1jqy s ILE 40 Cb -0.10 -1.47 -0.05 0.00 1.25 0.00 0.00 42.46 42.10 1jqy s ILE 40 CO 0.01 0.49 0.11 0.42 0.24 0.00 0.00 174.94 176.21 1jqy s THR 41 N -0.22 2.91 0.25 8.37 -4.23 -0.80 -0.52 115.64 121.41 1jqy s THR 41 Ca 0.00 -1.76 0.08 0.00 -1.18 0.00 0.00 61.69 58.84 1jqy s THR 41 Cb -0.11 -2.94 -0.05 0.00 1.34 0.00 0.00 72.50 70.74 1jqy s THR 41 CO 0.02 -0.18 -0.12 -0.36 -0.54 0.00 0.00 174.62 173.43 1jqy s PHE 42 N -2.45 1.95 0.53 3.99 0.08 -0.78 -1.60 117.98 119.70 1jqy s PHE 42 Ca 0.37 -0.56 0.24 0.00 0.12 0.00 0.00 56.93 57.09 1jqy s PHE 42 Cb -0.02 -0.97 1.52 0.00 -0.57 0.00 0.00 43.02 42.98 1jqy s PHE 42 CO 0.22 0.42 2.17 -0.22 -0.10 0.00 0.00 175.22 177.71 1jqy h LYS 43 N 2.38 0.00 -0.84 0.44 3.64 -1.88 -2.51 116.57 117.80 1jqy h LYS 43 Ca -0.39 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 58.99 1jqy h LYS 43 Cb 1.23 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.05 1jqy h LYS 43 CO 0.64 0.04 0.00 -1.13 -2.27 0.00 0.00 179.45 176.72 1jqy n SER 44 N -4.08 2.05 0.00 4.20 3.41 -1.26 -4.91 113.62 113.02 1jqy n SER 44 Ca -0.03 -2.21 0.00 0.00 -0.26 0.00 0.00 58.87 56.38 1jqy n SER 44 Cb 0.12 -0.51 0.00 0.00 -0.26 0.00 0.00 64.21 63.56 1jqy n SER 44 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1jqy n GLY 45 N 0.20 2.59 3.60 5.00 0.00 -0.94 -5.03 105.19 110.61 1jqy n GLY 45 Ca 0.07 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.71 1jqy n GLY 45 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1jqy n GLU 46 N -0.13 0.75 -3.93 1.61 4.71 -1.26 -4.77 120.64 117.62 1jqy n GLU 46 Ca 0.00 0.30 -0.18 0.00 -0.01 0.00 0.00 57.16 57.27 1jqy n GLU 46 Cb 0.00 -2.13 -0.16 0.00 -1.01 0.00 0.00 31.44 28.14 1jqy n GLU 46 CO 0.00 0.00 0.00 0.99 0.09 0.00 0.00 177.13 178.21 1jqy s THR 47 N -1.60 0.21 0.10 2.62 2.01 -1.26 -1.86 115.64 115.85 1jqy s THR 47 Ca 0.75 0.08 0.04 0.00 0.31 0.00 0.00 61.69 62.87 1jqy s THR 47 Cb -0.40 -0.31 -0.04 0.00 0.01 0.00 0.00 72.50 71.77 1jqy s THR 47 CO 0.48 0.16 -0.11 -0.36 -0.69 0.00 0.00 174.62 174.10 1jqy s PHE 48 N 1.13 1.10 0.20 4.92 0.08 0.33 -4.30 117.98 121.44 1jqy s PHE 48 Ca -0.08 -0.63 0.10 0.00 0.12 0.00 0.00 56.93 56.44 1jqy s PHE 48 Cb -0.13 -0.60 -0.04 0.00 -0.57 0.00 0.00 43.02 41.67 1jqy s PHE 48 CO -0.02 0.02 -0.19 1.14 -0.10 0.00 0.00 175.22 176.07 1jqy s GLN 49 N -2.67 1.41 -0.22 0.44 -2.07 -0.57 -0.23 119.66 115.76 1jqy s GLN 49 Ca 0.05 -1.54 -0.09 0.00 -1.82 0.00 0.00 55.36 51.95 1jqy s GLN 49 Cb -0.04 -1.46 -0.05 0.00 -1.09 0.00 0.00 33.01 30.38 1jqy s GLN 49 CO 0.01 0.28 0.12 0.08 -1.32 0.00 0.00 175.29 174.46 1jqy s VAL 50 N -2.29 5.10 0.35 3.63 1.01 0.81 -0.65 120.40 128.36 1jqy s VAL 50 Ca 0.21 0.09 -0.26 0.00 0.00 0.00 0.00 61.98 62.01 1jqy s VAL 50 Cb -0.05 -3.35 -0.09 0.00 0.00 0.00 0.00 36.38 32.89 1jqy s VAL 50 CO 0.09 0.39 1.07 -1.61 0.00 0.00 0.00 175.10 175.04 1jqy s GLU 51 N 0.79 4.35 0.10 2.72 2.02 -1.26 -3.62 118.70 123.80 1jqy s GLU 51 Ca 0.06 1.63 -0.34 0.00 0.02 0.00 0.00 54.97 56.34 1jqy s GLU 51 Cb -0.13 -2.80 -0.13 0.00 0.10 0.00 0.00 34.13 31.17 1jqy s GLU 51 CO 0.02 -0.00 1.69 0.28 0.02 0.00 0.00 175.26 177.26 1jqy n VAL 52 N 0.43 0.17 -1.80 2.63 0.31 -1.26 -4.85 118.33 113.97 1jqy n VAL 52 Ca 0.03 -0.03 -0.41 0.00 -0.01 0.00 0.00 64.34 63.91 1jqy n VAL 52 Cb 0.48 -1.71 -0.01 0.00 -0.91 0.00 0.00 33.84 31.69 1jqy n VAL 52 CO 0.00 0.00 0.00 -2.84 -1.32 0.00 0.00 176.83 172.67 1jqy s PRO 53 N 1.85 4.12 0.00 5.55 0.02 -1.26 -4.97 135.00 140.32 1jqy s PRO 53 Ca 0.82 2.56 0.00 0.00 0.02 0.00 0.00 61.00 64.40 1jqy s PRO 53 Cb -0.65 -3.01 0.00 0.00 0.02 0.00 0.00 34.50 30.87 1jqy s PRO 53 CO 0.41 -0.58 0.00 0.41 -0.33 0.00 0.00 177.00 176.90 1jqy n GLY 54 N 1.49 3.63 0.29 0.52 0.00 -1.26 -5.04 105.19 104.82 1jqy n GLY 54 Ca 0.05 -1.27 0.07 0.00 0.00 0.00 0.00 46.02 44.88 1jqy n GLY 54 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1jqy h SER 55 N 0.00 0.31 -0.46 1.61 4.64 -2.03 -2.52 113.55 115.11 1jqy h SER 55 Ca 0.00 0.12 0.07 0.00 -0.47 0.00 0.00 61.79 61.51 1jqy h SER 55 Cb 0.00 0.09 -0.06 0.00 -0.31 0.00 0.00 62.40 62.12 1jqy h SER 55 CO 0.00 0.09 0.13 0.06 -0.87 0.00 0.00 176.83 176.24 1jqy h GLN 56 N 0.45 0.27 -7.03 4.77 -0.00 -1.98 -3.45 115.11 108.15 1jqy h GLN 56 Ca 0.45 -0.02 -0.52 0.00 -0.00 0.00 0.00 58.65 58.57 1jqy h GLN 56 Cb 0.73 -0.06 0.09 0.00 -0.00 0.00 0.00 27.48 28.23 1jqy h GLN 56 CO -0.43 0.18 0.51 -1.01 -0.00 0.00 0.00 178.83 178.08 1jqy s HIS 57 N -6.14 2.67 0.78 0.06 3.76 -0.95 -5.05 115.29 110.40 1jqy s HIS 57 Ca -0.13 1.49 -0.06 0.00 -0.15 0.00 0.00 55.06 56.21 1jqy s HIS 57 Cb 0.14 -3.50 0.13 0.00 1.11 0.00 0.00 32.58 30.46 1jqy s HIS 57 CO 0.72 -1.94 1.08 0.96 -0.85 0.00 0.00 174.74 174.71 1jqy s ILE 58 N -1.49 2.15 0.39 0.60 -4.36 -1.26 -4.89 121.20 112.34 1jqy s ILE 58 Ca 0.67 -0.37 0.20 0.00 -0.26 0.00 0.00 60.65 60.90 1jqy s ILE 58 Cb -0.32 -2.78 0.21 0.00 1.25 0.00 0.00 42.46 40.82 1jqy s ILE 58 CO 0.38 0.00 1.97 0.44 0.24 0.00 0.00 174.94 177.97 1jqy h ASP 59 N -0.82 0.00 1.01 4.36 3.32 -1.98 -3.06 116.42 119.24 1jqy h ASP 59 Ca -0.40 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.65 1jqy h ASP 59 Cb 1.27 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.82 1jqy h ASP 59 CO 0.44 0.21 -0.12 -1.54 -1.72 0.00 0.00 179.24 176.51 1jqy n SER 60 N -3.91 0.28 -0.02 6.45 3.41 -1.26 -3.46 113.62 115.12 1jqy n SER 60 Ca -0.02 0.37 0.12 0.00 -0.26 0.00 0.00 58.87 59.09 1jqy n SER 60 Cb 0.29 -0.40 0.34 0.00 -0.26 0.00 0.00 64.21 64.19 1jqy n SER 60 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1jqy n GLN 61 N -1.69 0.07 0.06 4.33 6.02 -1.16 -4.10 117.38 120.91 1jqy n GLN 61 Ca 0.06 -0.03 -0.11 0.00 -0.01 0.00 0.00 57.00 56.91 1jqy n GLN 61 Cb 0.36 -1.50 -0.05 0.00 1.02 0.00 0.00 30.24 30.08 1jqy n GLN 61 CO 0.00 0.00 0.00 0.87 -1.01 0.00 0.00 177.06 176.92 1jqy h LYS 62 N 0.08 -0.25 0.00 -1.09 1.79 -1.70 0.75 116.57 116.16 1jqy h LYS 62 Ca 0.00 0.02 -0.10 0.00 -2.18 0.00 0.00 60.65 58.39 1jqy h LYS 62 Cb 0.50 0.06 -0.01 0.00 -1.58 0.00 0.00 32.23 31.19 1jqy h LYS 62 CO 0.00 -0.16 -0.46 0.87 -1.08 0.00 0.00 179.45 178.61 1jqy h LYS 63 N -0.25 0.00 0.13 3.15 1.57 -1.83 -2.67 116.57 116.67 1jqy h LYS 63 Ca 0.05 0.00 -0.28 0.00 -1.87 0.00 0.00 60.65 58.55 1jqy h LYS 63 Cb 0.32 0.00 0.01 0.00 0.08 0.00 0.00 32.23 32.63 1jqy h LYS 63 CO -0.14 0.46 -1.25 0.00 -0.57 0.00 0.00 179.45 177.95 1jqy h ALA 64 N 1.54 0.08 -0.54 3.86 0.00 -1.50 0.10 119.26 122.80 1jqy h ALA 64 Ca -0.00 -0.88 -0.01 0.00 0.00 0.00 0.00 54.91 54.01 1jqy h ALA 64 Cb 1.14 0.02 -0.03 0.00 0.00 0.00 0.00 17.79 18.92 1jqy h ALA 64 CO 0.06 0.95 0.29 0.82 0.00 0.00 0.00 179.25 181.37 1jqy h ILE 65 N 0.08 1.19 -0.08 0.00 2.04 0.58 0.94 117.51 122.26 1jqy h ILE 65 Ca -0.14 -0.49 -0.16 0.00 1.00 0.00 0.00 64.86 65.07 1jqy h ILE 65 Cb 1.98 0.52 -0.01 0.00 -0.74 0.00 0.00 36.82 38.57 1jqy h ILE 65 CO 0.21 0.20 -0.65 -0.33 0.00 0.00 0.00 178.15 177.58 1jqy h GLU 66 N 0.72 0.31 -0.49 2.37 4.39 -1.35 -2.13 114.58 118.41 1jqy h GLU 66 Ca 0.19 -0.23 -0.13 0.00 0.34 0.00 0.00 59.36 59.53 1jqy h GLU 66 Cb 0.07 0.04 -0.01 0.00 -0.10 0.00 0.00 28.75 28.75 1jqy h GLU 66 CO -0.03 0.85 -0.21 -0.09 -1.16 0.00 0.00 179.01 178.37 1jqy h ARG 67 N 0.22 1.00 -0.41 2.33 2.43 -0.38 -0.36 114.38 119.22 1jqy h ARG 67 Ca -0.01 -0.43 0.05 0.00 -0.81 0.00 0.00 59.98 58.78 1jqy h ARG 67 Cb 1.19 -0.03 -0.05 0.00 -0.42 0.00 0.00 29.97 30.65 1jqy h ARG 67 CO 0.11 1.11 0.13 1.98 -1.51 0.00 0.00 179.97 181.78 1jqy h MET 68 N 0.86 0.27 -0.76 0.20 4.05 -0.78 0.54 114.93 119.30 1jqy h MET 68 Ca 0.11 -0.02 -0.00 0.00 -0.28 0.00 0.00 59.70 59.51 1jqy h MET 68 Cb 0.79 -0.06 -0.04 0.00 -0.80 0.00 0.00 31.60 31.49 1jqy h MET 68 CO 0.07 0.18 0.47 0.87 0.23 0.00 0.00 176.91 178.73 1jqy h LYS 69 N 0.28 1.03 0.00 0.39 1.57 -0.99 -1.27 116.57 117.57 1jqy h LYS 69 Ca 0.19 -0.08 -0.00 0.00 -1.87 0.00 0.00 60.65 58.89 1jqy h LYS 69 Cb 0.19 -0.22 0.00 0.00 0.08 0.00 0.00 32.23 32.28 1jqy h LYS 69 CO -0.21 0.71 -0.00 -0.44 -0.57 0.00 0.00 179.45 178.94 1jqy h ASP 70 N 1.05 -0.00 -0.84 0.86 3.32 0.91 -2.68 116.42 119.04 1jqy h ASP 70 Ca 0.28 -0.14 0.07 0.00 0.02 0.00 0.00 57.03 57.26 1jqy h ASP 70 Cb -0.06 0.00 -0.07 0.00 0.22 0.00 0.00 39.33 39.42 1jqy h ASP 70 CO -0.05 0.14 0.51 0.74 -1.72 0.00 0.00 179.24 178.85 1jqy h THR 71 N -0.15 0.99 -0.66 0.35 2.02 0.35 -2.40 112.91 113.42 1jqy h THR 71 Ca -0.00 -0.31 -0.08 0.00 0.77 0.00 0.00 66.41 66.79 1jqy h THR 71 Cb 0.14 0.02 -0.03 0.00 -1.74 0.00 0.00 68.15 66.54 1jqy h THR 71 CO 0.00 0.16 0.10 -0.07 0.37 0.00 0.00 175.52 176.08 1jqy h LEU 72 N 0.90 1.04 0.49 2.58 3.38 -1.22 0.20 115.31 122.68 1jqy h LEU 72 Ca 0.38 -0.25 -0.02 0.00 0.09 0.00 0.00 57.88 58.08 1jqy h LEU 72 Cb 0.24 -0.28 0.00 0.00 0.09 0.00 0.00 40.66 40.72 1jqy h LEU 72 CO -0.20 1.04 -0.24 -0.09 0.09 0.00 0.00 178.44 179.04 1jqy h ARG 73 N 1.01 -0.64 0.00 1.13 2.43 -1.10 0.20 114.38 117.42 1jqy h ARG 73 Ca 0.20 0.04 -0.09 0.00 -0.81 0.00 0.00 59.98 59.33 1jqy h ARG 73 Cb 0.45 0.14 -0.01 0.00 -0.42 0.00 0.00 29.97 30.13 1jqy h ARG 73 CO 0.01 -0.40 -0.41 0.97 -1.51 0.00 0.00 179.97 178.63 1jqy h ILE 74 N -0.72 1.25 -0.17 1.20 6.09 -1.25 -1.01 117.51 122.90 1jqy h ILE 74 Ca -0.07 -1.44 -0.01 0.00 -1.37 0.00 0.00 64.86 61.97 1jqy h ILE 74 Cb 0.53 1.79 -0.01 0.00 0.47 0.00 0.00 36.82 39.60 1jqy h ILE 74 CO 0.11 0.41 0.05 0.74 -3.07 0.00 0.00 178.15 176.39 1jqy h THR 75 N 0.00 1.19 -0.61 2.19 2.02 -0.51 -0.16 112.91 117.02 1jqy h THR 75 Ca -0.00 -0.58 0.01 0.00 0.77 0.00 0.00 66.41 66.61 1jqy h THR 75 Cb 0.75 1.25 -0.03 0.00 -1.74 0.00 0.00 68.15 68.38 1jqy h THR 75 CO 0.05 0.18 0.40 0.22 0.37 0.00 0.00 175.52 176.74 1jqy h TYR 76 N 0.10 0.75 0.00 3.16 3.20 -0.29 -1.60 116.97 122.29 1jqy h TYR 76 Ca 0.05 0.02 -0.18 0.00 3.14 0.00 0.00 58.73 61.76 1jqy h TYR 76 Cb 0.23 -0.25 -0.02 0.00 1.54 0.00 0.00 36.73 38.22 1jqy h TYR 76 CO 0.00 0.46 -0.84 -0.07 -1.64 0.00 0.00 178.16 176.07 1jqy h LEU 77 N 0.81 0.05 -0.98 2.82 3.38 -0.86 -3.11 115.31 117.41 1jqy h LEU 77 Ca 0.23 -0.04 0.00 0.00 0.09 0.00 0.00 57.88 58.16 1jqy h LEU 77 Cb -0.07 -0.01 0.00 0.00 0.09 0.00 0.00 40.66 40.67 1jqy h LEU 77 CO -0.06 0.87 0.00 0.35 0.09 0.00 0.00 178.44 179.69 1jqy n THR 78 N -3.57 0.18 -3.95 0.22 -2.24 -0.10 -4.94 114.28 99.88 1jqy n THR 78 Ca -0.01 -0.31 -0.29 0.00 -2.27 0.00 0.00 64.05 61.18 1jqy n THR 78 Cb 0.80 0.30 0.01 0.00 -2.10 0.00 0.00 70.33 69.33 1jqy n THR 78 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1jqy n GLU 79 N 0.19 -4.40 -2.69 -0.78 1.02 -0.76 -4.96 120.64 108.26 1jqy n GLU 79 Ca 0.16 0.51 -0.37 0.00 -0.02 0.00 0.00 57.16 57.44 1jqy n GLU 79 Cb 0.30 -5.13 -0.06 0.00 -0.02 0.00 0.00 31.44 26.53 1jqy n GLU 79 CO 0.00 0.00 0.00 0.99 1.18 0.00 0.00 177.13 179.30 1jqy s THR 80 N -3.52 4.03 0.02 2.62 2.01 -0.68 -4.85 115.64 115.27 1jqy s THR 80 Ca 0.40 1.63 -0.30 0.00 0.31 0.00 0.00 61.69 63.73 1jqy s THR 80 Cb -0.21 -3.88 -0.05 0.00 0.01 0.00 0.00 72.50 68.38 1jqy s THR 80 CO 0.86 0.08 1.20 -0.54 -0.69 0.00 0.00 174.62 175.53 1jqy s LYS 81 N -2.23 4.41 -0.28 4.92 1.02 -1.26 -4.36 119.74 121.95 1jqy s LYS 81 Ca 0.53 1.73 -0.24 0.00 0.02 0.00 0.00 55.97 58.01 1jqy s LYS 81 Cb -0.20 -3.43 -0.00 0.00 -0.52 0.00 0.00 37.83 33.68 1jqy s LYS 81 CO 0.25 -0.32 0.80 0.42 -0.92 0.00 0.00 175.35 175.58 1jqy s ILE 82 N 1.48 4.81 0.00 2.17 1.01 0.42 -4.42 121.20 126.68 1jqy s ILE 82 Ca 0.58 1.33 0.00 0.00 0.00 0.00 0.00 60.65 62.55 1jqy s ILE 82 Cb -0.28 -4.13 0.00 0.00 0.01 0.00 0.00 42.46 38.07 1jqy s ILE 82 CO 0.27 -0.18 0.42 -0.67 0.00 0.00 0.00 174.94 174.78 1jqy n ASP 83 N 6.12 0.00 -4.37 3.58 2.03 -0.53 -0.84 116.55 122.54 1jqy n ASP 83 Ca 0.04 0.43 -0.19 0.00 0.52 0.00 0.00 54.79 55.60 1jqy n ASP 83 Cb 0.48 -0.06 -0.10 0.00 -0.72 0.00 0.00 41.12 40.71 1jqy n ASP 83 CO 0.00 0.00 0.00 -0.54 -1.92 0.00 0.00 177.20 174.74 1jqy s LYS 84 N -0.96 1.45 -0.03 -0.67 1.02 -1.21 0.47 119.74 119.81 1jqy s LYS 84 Ca 0.00 -1.76 0.02 0.00 0.02 0.00 0.00 55.97 54.26 1jqy s LYS 84 Cb 0.00 -0.72 0.01 0.00 -0.52 0.00 0.00 37.83 36.59 1jqy s LYS 84 CO 0.00 -0.11 -0.09 -0.51 -0.92 0.00 0.00 175.35 173.72 1jqy s LEU 85 N -3.37 1.71 -0.28 3.17 1.43 -0.64 -2.23 118.68 118.48 1jqy s LEU 85 Ca 0.31 -0.19 -0.12 0.00 -1.03 0.00 0.00 54.13 53.11 1jqy s LEU 85 Cb 0.06 -0.55 -0.05 0.00 0.03 0.00 0.00 46.19 45.68 1jqy s LEU 85 CO 0.11 0.05 0.24 0.00 0.23 0.00 0.00 176.35 176.98 1jqy s VAL 87 N 1.82 0.95 -0.16 0.00 -7.23 -1.13 0.39 120.40 115.04 1jqy s VAL 87 Ca 0.09 -2.00 -0.07 0.00 -1.81 0.00 0.00 61.98 58.20 1jqy s VAL 87 Cb -0.16 -2.43 -0.04 0.00 0.56 0.00 0.00 36.38 34.31 1jqy s VAL 87 CO 0.10 0.00 0.06 0.26 -0.31 0.00 0.00 175.10 175.22 1jqy s TRP 88 N -3.11 3.28 -2.36 2.82 0.51 0.90 -2.39 118.94 118.60 1jqy s TRP 88 Ca 0.22 0.15 0.23 0.00 -2.12 0.00 0.00 56.10 54.59 1jqy s TRP 88 Cb 0.04 -2.02 0.48 0.00 -0.81 0.00 0.00 33.47 31.16 1jqy s TRP 88 CO 0.12 0.28 1.43 0.27 -0.51 0.00 0.00 176.95 178.54 1jqy n ASN 89 N 3.12 3.60 -0.76 2.95 0.23 0.54 -2.51 115.26 122.43 1jqy n ASN 89 Ca -0.17 -2.00 0.11 0.00 -0.53 0.00 0.00 54.58 51.99 1jqy n ASN 89 Cb 0.53 -0.31 0.06 0.00 -2.08 0.00 0.00 39.78 37.98 1jqy n ASN 89 CO 0.00 0.00 0.00 -0.46 -0.93 0.00 0.00 177.26 175.87 1jqy n ASN 90 N 1.54 2.57 -4.93 0.53 6.94 -1.26 -4.92 115.26 115.73 1jqy n ASN 90 Ca 0.21 -1.78 -0.20 0.00 -0.02 0.00 0.00 54.58 52.78 1jqy n ASN 90 Cb 0.61 0.17 -0.02 0.00 -2.36 0.00 0.00 39.78 38.18 1jqy n ASN 90 CO 0.00 0.00 0.00 -0.54 -1.03 0.00 0.00 177.26 175.69 1jqy s LYS 91 N -2.06 3.09 -0.14 -3.83 -0.14 -1.26 -5.06 119.74 110.34 1jqy s LYS 91 Ca 0.23 -1.01 -0.04 0.00 -1.36 0.00 0.00 55.97 53.79 1jqy s LYS 91 Cb 0.18 -2.72 0.07 0.00 -1.68 0.00 0.00 37.83 33.68 1jqy s LYS 91 CO 0.37 0.23 0.20 0.99 -0.76 0.00 0.00 175.35 176.38 1jqy s THR 92 N -2.14 -0.30 0.83 2.17 2.01 -1.26 -2.69 115.64 114.26 1jqy s THR 92 Ca 0.39 0.16 -0.11 0.00 0.31 0.00 0.00 61.69 62.45 1jqy s THR 92 Cb -0.08 -0.46 0.09 0.00 0.01 0.00 0.00 72.50 72.06 1jqy s THR 92 CO 0.29 0.01 1.09 -2.16 -0.69 0.00 0.00 174.62 173.16 1jqy s PRO 93 N 2.32 1.78 0.09 4.92 0.05 -1.26 -5.07 135.00 137.82 1jqy s PRO 93 Ca 0.04 1.06 -0.36 0.00 0.05 0.00 0.00 61.00 61.78 1jqy s PRO 93 Cb -0.13 -1.85 -0.17 0.00 0.05 0.00 0.00 34.50 32.40 1jqy s PRO 93 CO -0.08 -1.95 1.26 0.09 0.05 0.00 0.00 177.00 176.37 1jqy n ASN 94 N -3.71 1.33 -4.83 6.66 5.03 -1.09 -4.55 115.26 114.10 1jqy n ASN 94 Ca 0.08 1.13 -0.37 0.00 0.87 0.00 0.00 54.58 56.29 1jqy n ASN 94 Cb 0.54 -1.16 -0.06 0.00 -1.02 0.00 0.00 39.78 38.08 1jqy n ASN 94 CO 0.00 0.00 0.00 -0.94 -1.83 0.00 0.00 177.26 174.49 1jqy s SER 95 N 0.31 6.54 0.15 6.41 1.04 -1.04 -1.51 113.70 125.60 1jqy s SER 95 Ca 0.83 0.64 -0.30 0.00 0.48 0.00 0.00 55.95 57.60 1jqy s SER 95 Cb -0.98 -2.16 -0.07 0.00 0.10 0.00 0.00 66.02 62.91 1jqy s SER 95 CO 0.49 0.31 1.10 -0.63 0.98 0.00 0.00 173.24 175.49 1jqy s ILE 96 N -0.70 3.96 -0.07 -1.02 1.01 0.18 -0.07 121.20 124.48 1jqy s ILE 96 Ca 0.18 1.63 0.09 0.00 0.00 0.00 0.00 60.65 62.55 1jqy s ILE 96 Cb -0.14 -4.04 -0.13 0.00 0.01 0.00 0.00 42.46 38.16 1jqy s ILE 96 CO 0.07 0.25 0.09 0.00 0.00 0.00 0.00 174.94 175.35 1jqy n ALA 97 N 2.66 1.94 -3.60 9.38 0.00 0.16 -4.85 120.51 126.21 1jqy n ALA 97 Ca 0.04 -0.53 -0.07 0.00 0.00 0.00 0.00 53.44 52.88 1jqy n ALA 97 Cb 0.46 -0.08 -0.04 0.00 0.00 0.00 0.00 19.45 19.80 1jqy n ALA 97 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1jqy s ALA 98 N -2.38 -2.01 0.08 0.00 0.00 -0.34 -4.96 121.76 112.14 1jqy s ALA 98 Ca -0.05 1.65 0.01 0.00 0.00 0.00 0.00 51.96 53.58 1jqy s ALA 98 Cb 0.04 -0.79 -0.04 0.00 0.00 0.00 0.00 23.12 22.34 1jqy s ALA 98 CO 0.41 -0.36 -0.06 0.96 0.00 0.00 0.00 175.76 176.71 1jqy s ILE 99 N -1.45 0.60 -0.00 0.00 -4.36 -1.26 0.37 121.20 115.10 1jqy s ILE 99 Ca 0.04 -1.73 -0.02 0.00 -0.26 0.00 0.00 60.65 58.68 1jqy s ILE 99 Cb -0.01 -1.43 -0.00 0.00 1.25 0.00 0.00 42.46 42.27 1jqy s ILE 99 CO -0.03 -0.78 0.03 -0.94 0.24 0.00 0.00 174.94 173.45 1jqy s SER 100 N -2.71 0.07 -0.02 4.36 1.04 -0.95 -5.00 113.70 110.49 1jqy s SER 100 Ca 0.06 -0.16 0.00 0.00 0.48 0.00 0.00 55.95 56.34 1jqy s SER 100 Cb 0.02 0.11 0.03 0.00 0.10 0.00 0.00 66.02 66.27 1jqy s SER 100 CO -0.04 -0.16 0.01 -0.04 0.98 0.00 0.00 173.24 173.99 1jqy s MET 101 N -0.68 0.12 -0.02 4.02 1.00 -1.26 -1.46 119.30 121.02 1jqy s MET 101 Ca -0.08 0.12 0.06 0.00 0.00 0.00 0.00 55.69 55.79 1jqy s MET 101 Cb -0.05 -0.33 -0.01 0.00 0.00 0.00 0.00 34.83 34.44 1jqy s MET 101 CO -0.00 -0.13 -0.20 -1.59 0.00 0.00 0.00 175.02 173.10 1jqy s LYS 102 N 0.93 1.64 0.00 2.03 -2.85 -1.26 -4.91 119.74 115.32 1jqy s LYS 102 Ca -0.08 -0.71 0.00 0.00 -1.00 0.00 0.00 55.97 54.17 1jqy s LYS 102 Cb -0.12 -1.58 0.00 0.00 -2.06 0.00 0.00 37.83 34.07 1jqy s LYS 102 CO -0.02 0.42 0.43 -1.71 0.10 0.00 0.00 175.35 174.57