#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 -0.10 -0.00 0.00 -0.04 -1.26 -4.96 135.00 128.64 1jqy n PRO 2 Ca 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 63.50 63.49 1jqy n PRO 2 Cb 0.00 -2.01 -0.01 0.00 -0.04 0.00 0.00 33.50 31.44 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 -2.06 0.86 -4.39 0.54 6.02 -1.26 -4.99 117.38 112.10 1jqy n GLN 3 Ca 0.09 -0.01 -0.20 0.00 -0.01 0.00 0.00 57.00 56.88 1jqy n GLN 3 Cb 0.52 -1.02 -0.10 0.00 1.02 0.00 0.00 30.24 30.66 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 -2.04 0.74 0.11 5.09 -4.23 -1.26 -5.03 115.64 109.01 1jqy s THR 4 Ca -0.00 -2.00 0.14 0.00 -1.18 0.00 0.00 61.69 58.65 1jqy s THR 4 Cb 0.00 -2.63 0.03 0.00 1.34 0.00 0.00 72.50 71.24 1jqy s THR 4 CO 0.03 0.00 1.56 -0.29 -0.54 0.00 0.00 174.62 175.38 1jqy h ILE 5 N 2.19 1.14 -0.17 2.99 2.10 -1.96 -1.89 117.51 121.90 1jqy h ILE 5 Ca -0.38 -2.14 0.00 0.00 1.08 0.00 0.00 64.86 63.42 1jqy h ILE 5 Cb 1.25 2.25 -0.01 0.00 -1.09 0.00 0.00 36.82 39.22 1jqy h ILE 5 CO 0.62 0.55 0.11 0.74 -1.08 0.00 0.00 178.15 179.09 1jqy h THR 6 N 0.00 1.05 -0.45 2.19 2.02 -1.99 -0.62 112.91 115.11 1jqy h THR 6 Ca -0.01 -0.11 -0.06 0.00 0.77 0.00 0.00 66.41 67.01 1jqy h THR 6 Cb 1.20 0.82 -0.02 0.00 -1.74 0.00 0.00 68.15 68.41 1jqy h THR 6 CO 0.07 0.05 0.04 -0.33 0.37 0.00 0.00 175.52 175.72 1jqy h GLU 7 N 0.22 0.77 -0.42 6.66 5.08 -1.91 -2.12 114.58 122.87 1jqy h GLU 7 Ca 0.06 -0.23 0.00 0.00 -1.00 0.00 0.00 59.36 58.20 1jqy h GLU 7 Cb -0.01 -0.08 -0.02 0.00 0.50 0.00 0.00 28.75 29.13 1jqy h GLU 7 CO -0.01 0.81 0.28 1.25 -1.00 0.00 0.00 179.01 180.34 1jqy h LEU 8 N 0.63 0.49 -1.34 1.33 6.46 -1.18 -2.90 115.31 118.78 1jqy h LEU 8 Ca 0.13 -0.01 -0.06 0.00 -0.12 0.00 0.00 57.88 57.82 1jqy h LEU 8 Cb 0.44 -0.12 -0.01 0.00 -0.73 0.00 0.00 40.66 40.24 1jqy h LEU 8 CO 0.02 0.35 -0.28 0.00 -0.62 0.00 0.00 178.44 177.91 1jqy h SER 10 N 0.00 0.59 0.69 0.00 4.64 -1.18 -2.90 113.55 115.39 1jqy h SER 10 Ca -0.00 0.01 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1jqy h SER 10 Cb 0.64 -0.12 0.00 0.00 -0.31 0.00 0.00 62.40 62.61 1jqy h SER 10 CO 0.04 0.37 0.00 -0.62 -0.87 0.00 0.00 176.83 175.75 1jqy n GLU 11 N -4.48 0.18 -4.87 4.77 1.02 -0.98 -4.73 120.64 111.56 1jqy n GLU 11 Ca 0.10 0.42 -0.32 0.00 -0.02 0.00 0.00 57.16 57.34 1jqy n GLU 11 Cb 0.26 -1.85 -0.13 0.00 -0.02 0.00 0.00 31.44 29.70 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 -3.30 2.66 0.79 -0.32 2.02 -1.10 -5.12 117.35 112.98 1jqy s TYR 12 Ca 0.04 -0.18 -0.11 0.00 -0.37 0.00 0.00 57.07 56.44 1jqy s TYR 12 Cb 0.09 -1.60 0.07 0.00 -0.40 0.00 0.00 41.96 40.12 1jqy s TYR 12 CO 0.38 0.19 1.09 1.03 -1.57 0.00 0.00 175.55 176.67 1jqy s ARG 13 N -0.86 2.11 -1.14 -0.62 3.00 -1.26 -3.82 118.95 116.36 1jqy s ARG 13 Ca 0.12 0.73 0.00 0.00 0.00 0.00 0.00 55.73 56.58 1jqy s ARG 13 Cb -0.11 -1.91 0.00 0.00 0.00 0.00 0.00 34.95 32.93 1jqy s ARG 13 CO 0.01 -1.63 0.00 0.09 0.00 0.00 0.00 175.30 173.78 1jqy n ASN 14 N -3.45 -3.76 -4.84 0.23 5.03 -1.26 -4.91 115.26 102.30 1jqy n ASN 14 Ca 0.07 0.22 -0.24 0.00 0.87 0.00 0.00 54.58 55.51 1jqy n ASN 14 Cb 0.56 -3.28 -0.04 0.00 -1.02 0.00 0.00 39.78 36.00 1jqy n ASN 14 CO 0.00 0.00 0.00 0.42 -1.83 0.00 0.00 177.26 175.85 1jqy s THR 15 N -2.47 2.26 0.00 3.41 -4.23 -1.25 0.31 115.64 113.67 1jqy s THR 15 Ca 0.00 -1.51 0.00 0.00 -1.18 0.00 0.00 61.69 59.00 1jqy s THR 15 Cb 0.00 -2.77 0.00 0.00 1.34 0.00 0.00 72.50 71.07 1jqy s THR 15 CO 0.00 0.00 0.00 0.00 -0.54 0.00 0.00 174.62 174.08 1jqy n GLN 16 N -1.50 0.00 -3.00 3.99 10.64 -0.96 -4.83 117.38 121.72 1jqy n GLN 16 Ca 0.00 0.00 -0.40 0.00 -1.83 0.00 0.00 57.00 54.77 1jqy n GLN 16 Cb 0.63 0.00 -0.05 0.00 -0.86 0.00 0.00 30.24 29.97 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 -1.33 4.99 -0.24 -0.39 -1.09 -1.26 -0.36 121.20 121.53 1jqy s ILE 17 Ca 0.00 1.47 -0.10 0.00 -2.23 0.00 0.00 60.65 59.79 1jqy s ILE 17 Cb 0.00 -4.06 -0.05 0.00 -1.58 0.00 0.00 42.46 36.77 1jqy s ILE 17 CO 0.00 0.16 0.14 -0.31 -1.23 0.00 0.00 174.94 173.70 1jqy s TYR 18 N 1.41 3.28 -0.71 3.97 1.51 0.31 -4.90 117.35 122.22 1jqy s TYR 18 Ca 0.37 0.15 -0.20 0.00 -1.01 0.00 0.00 57.07 56.37 1jqy s TYR 18 Cb -0.17 -2.25 0.11 0.00 -0.11 0.00 0.00 41.96 39.54 1jqy s TYR 18 CO 0.15 0.03 0.89 0.99 -1.11 0.00 0.00 175.55 176.50 1jqy s THR 19 N 1.06 4.69 0.00 -0.71 2.01 -1.26 -0.43 115.64 121.00 1jqy s THR 19 Ca 0.07 -1.03 0.00 0.00 0.31 0.00 0.00 61.69 61.04 1jqy s THR 19 Cb -0.14 -4.62 0.00 0.00 0.01 0.00 0.00 72.50 67.75 1jqy s THR 19 CO 0.04 -1.32 0.02 -0.38 -0.69 0.00 0.00 174.62 172.30 1jqy n ILE 20 N 5.56 0.00 -3.15 1.82 2.08 0.39 -4.95 119.36 121.10 1jqy n ILE 20 Ca 0.02 0.37 -0.15 0.00 0.56 0.00 0.00 62.75 63.56 1jqy n ILE 20 Cb 0.45 -1.08 0.05 0.00 -0.75 0.00 0.00 39.64 38.32 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 -1.54 -4.15 -3.50 4.38 5.15 0.65 -4.99 115.26 111.26 1jqy n ASN 21 Ca 0.00 -0.37 -0.10 0.00 -0.60 0.00 0.00 54.58 53.51 1jqy n ASN 21 Cb 0.00 -3.52 -0.02 0.00 -0.53 0.00 0.00 39.78 35.71 1jqy n ASN 21 CO 0.00 0.00 0.00 -0.62 1.40 0.00 0.00 177.26 178.04 1jqy s ASP 22 N -3.40 -0.43 0.50 1.20 -1.08 -1.19 -4.94 116.67 107.33 1jqy s ASP 22 Ca 0.29 -0.05 -0.18 0.00 -0.52 0.00 0.00 52.55 52.08 1jqy s ASP 22 Cb -0.13 0.50 -0.08 0.00 -1.46 0.00 0.00 42.92 41.75 1jqy s ASP 22 CO 0.48 -0.82 0.99 -1.59 0.52 0.00 0.00 175.17 174.76 1jqy s LYS 23 N -3.43 3.92 0.20 4.34 -2.85 -1.26 -0.94 119.74 119.72 1jqy s LYS 23 Ca 0.04 1.10 -0.32 0.00 -1.00 0.00 0.00 55.97 55.79 1jqy s LYS 23 Cb -0.01 -2.13 -0.12 0.00 -2.06 0.00 0.00 37.83 33.51 1jqy s LYS 23 CO -0.09 -0.30 1.72 0.42 0.10 0.00 0.00 175.35 177.20 1jqy s ILE 24 N -2.37 2.12 0.00 3.79 1.01 -1.26 -4.65 121.20 119.84 1jqy s ILE 24 Ca 0.62 0.05 -0.20 0.00 0.00 0.00 0.00 60.65 61.12 1jqy s ILE 24 Cb -0.11 -3.03 -0.24 0.00 0.01 0.00 0.00 42.46 39.08 1jqy s ILE 24 CO 0.25 0.00 1.09 0.25 0.00 0.00 0.00 174.94 176.54 1jqy h LEU 25 N 6.98 0.54 -7.63 2.97 5.85 -1.77 -3.47 115.31 118.78 1jqy h LEU 25 Ca -0.43 -0.77 -0.17 0.00 0.84 0.00 0.00 57.88 57.35 1jqy h LEU 25 Cb 1.20 -0.16 -0.24 0.00 0.37 0.00 0.00 40.66 41.83 1jqy h LEU 25 CO 0.95 1.23 -0.50 -0.94 -0.34 0.00 0.00 178.44 178.84 1jqy s SER 26 N -6.77 -0.10 0.01 1.25 1.04 -1.17 -5.03 113.70 102.93 1jqy s SER 26 Ca -0.13 0.14 0.08 0.00 0.48 0.00 0.00 55.95 56.52 1jqy s SER 26 Cb 0.03 0.30 -0.02 0.00 0.10 0.00 0.00 66.02 66.43 1jqy s SER 26 CO 0.82 -0.18 -0.26 -0.47 0.98 0.00 0.00 173.24 174.14 1jqy s TYR 27 N -0.47 2.33 -0.03 5.02 6.14 -1.26 -2.77 117.35 126.31 1jqy s TYR 27 Ca -0.06 -0.42 0.01 0.00 0.64 0.00 0.00 57.07 57.24 1jqy s TYR 27 Cb -0.04 -1.46 0.02 0.00 0.42 0.00 0.00 41.96 40.91 1jqy s TYR 27 CO 0.01 0.04 -0.02 0.99 0.64 0.00 0.00 175.55 177.21 1jqy s THR 28 N -0.70 0.27 -0.04 4.34 2.01 0.59 -5.00 115.64 117.12 1jqy s THR 28 Ca 0.11 -0.00 0.03 0.00 0.31 0.00 0.00 61.69 62.14 1jqy s THR 28 Cb -0.10 -0.33 0.00 0.00 0.01 0.00 0.00 72.50 72.08 1jqy s THR 28 CO 0.00 0.15 -0.12 -0.70 -0.69 0.00 0.00 174.62 173.27 1jqy s GLU 29 N 0.81 1.32 -0.07 4.92 2.12 -1.26 0.54 118.70 127.07 1jqy s GLU 29 Ca -0.09 -0.40 0.05 0.00 0.36 0.00 0.00 54.97 54.90 1jqy s GLU 29 Cb -0.12 -1.17 -0.01 0.00 0.26 0.00 0.00 34.13 33.09 1jqy s GLU 29 CO -0.01 0.13 -0.24 0.45 -0.54 0.00 0.00 175.26 175.05 1jqy s SER 30 N 0.26 3.19 0.00 -1.70 0.15 -0.58 -4.98 113.70 110.04 1jqy s SER 30 Ca -0.06 -0.48 0.13 0.00 0.70 0.00 0.00 55.95 56.24 1jqy s SER 30 Cb -0.11 -0.94 0.29 0.00 -1.71 0.00 0.00 66.02 63.55 1jqy s SER 30 CO 0.01 0.24 1.19 1.15 1.20 0.00 0.00 173.24 177.03 1jqy n MET 31 N 2.99 2.21 -1.79 5.44 0.00 -1.26 -2.90 117.12 121.80 1jqy n MET 31 Ca -0.18 -1.89 -0.41 0.00 0.00 0.00 0.00 57.70 55.22 1jqy n MET 31 Cb 0.52 -1.31 -0.00 0.00 0.00 0.00 0.00 33.22 32.43 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 -1.04 3.59 0.23 3.17 0.00 -1.26 -4.78 121.76 121.66 1jqy s ALA 32 Ca 0.24 1.59 -0.31 0.00 0.00 0.00 0.00 51.96 53.48 1jqy s ALA 32 Cb 0.14 -3.62 -0.11 0.00 0.00 0.00 0.00 23.12 19.53 1jqy s ALA 32 CO 0.18 -1.07 1.61 0.20 0.00 0.00 0.00 175.76 176.69 1jqy s GLY 33 N -0.10 1.71 0.00 0.00 0.00 -1.26 -0.61 107.32 107.06 1jqy s GLY 33 Ca 0.53 1.50 0.00 0.00 0.00 0.00 0.00 44.72 46.76 1jqy s GLY 33 CO 0.63 2.65 0.00 0.28 0.00 0.00 0.00 173.10 176.65 1jqy n LYS 34 N 3.22 0.00 -1.96 2.90 5.02 -1.26 -4.81 118.16 121.27 1jqy n LYS 34 Ca 0.12 0.00 -0.14 0.00 -2.02 0.00 0.00 58.31 56.27 1jqy n LYS 34 Cb 0.37 -2.56 0.05 0.00 -0.02 0.00 0.00 35.03 32.87 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 2.80 -2.69 1.97 5.12 0.22 -4.97 116.66 117.11 1jqy n ARG 35 Ca 0.00 -3.82 -0.43 0.00 -1.93 0.00 0.00 57.85 51.67 1jqy n ARG 35 Cb 0.00 -1.95 -0.01 0.00 -1.16 0.00 0.00 32.46 29.34 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 -3.43 3.87 0.25 5.56 8.01 -1.15 -4.28 118.70 127.54 1jqy s GLU 36 Ca 0.44 -1.89 -0.04 0.00 0.01 0.00 0.00 54.97 53.49 1jqy s GLU 36 Cb 0.39 -5.33 -0.02 0.00 -4.31 0.00 0.00 34.13 24.86 1jqy s GLU 36 CO -0.00 -2.09 0.30 0.00 0.01 0.00 0.00 175.26 173.48 1jqy s MET 37 N 3.67 1.46 0.06 1.61 0.23 -1.14 -3.89 119.30 121.29 1jqy s MET 37 Ca 0.47 -1.58 0.08 0.00 -1.03 0.00 0.00 55.69 53.63 1jqy s MET 37 Cb 0.01 0.36 -0.03 0.00 -1.53 0.00 0.00 34.83 33.64 1jqy s MET 37 CO 0.00 -0.55 -0.21 0.08 -2.03 0.00 0.00 175.02 172.31 1jqy s VAL 38 N -3.88 1.70 -0.04 5.16 1.01 -1.18 -1.53 120.40 121.64 1jqy s VAL 38 Ca 0.33 -1.29 0.03 0.00 0.00 0.00 0.00 61.98 61.06 1jqy s VAL 38 Cb 0.03 -1.49 0.00 0.00 0.00 0.00 0.00 36.38 34.93 1jqy s VAL 38 CO 0.14 0.15 -0.13 -0.63 0.00 0.00 0.00 175.10 174.63 1jqy s ILE 39 N -0.88 1.15 0.05 2.22 1.01 0.19 -0.64 121.20 124.30 1jqy s ILE 39 Ca 0.07 -0.54 0.05 0.00 0.00 0.00 0.00 60.65 60.23 1jqy s ILE 39 Cb -0.09 -1.01 -0.02 0.00 0.01 0.00 0.00 42.46 41.34 1jqy s ILE 39 CO 0.02 0.35 -0.14 0.27 0.00 0.00 0.00 174.94 175.44 1jqy s ILE 40 N 0.26 1.11 0.22 2.92 -4.36 0.20 -0.30 121.20 121.26 1jqy s ILE 40 Ca -0.07 -1.06 0.06 0.00 -0.26 0.00 0.00 60.65 59.32 1jqy s ILE 40 Cb -0.12 -1.02 -0.05 0.00 1.25 0.00 0.00 42.46 42.52 1jqy s ILE 40 CO 0.02 -0.04 -0.10 0.42 0.24 0.00 0.00 174.94 175.48 1jqy s THR 41 N -0.94 1.52 0.27 8.37 -4.23 -1.11 0.62 115.64 120.14 1jqy s THR 41 Ca 0.01 -2.14 0.07 0.00 -1.18 0.00 0.00 61.69 58.45 1jqy s THR 41 Cb -0.08 -2.16 -0.06 0.00 1.34 0.00 0.00 72.50 71.54 1jqy s THR 41 CO 0.01 -0.51 -0.07 -0.36 -0.54 0.00 0.00 174.62 173.15 1jqy s PHE 42 N -3.10 1.95 0.48 3.99 0.08 -0.19 -2.15 117.98 119.04 1jqy s PHE 42 Ca 0.24 -0.66 0.21 0.00 0.12 0.00 0.00 56.93 56.84 1jqy s PHE 42 Cb 0.02 -1.08 1.23 0.00 -0.57 0.00 0.00 43.02 42.61 1jqy s PHE 42 CO 0.07 0.32 1.95 -0.22 -0.10 0.00 0.00 175.22 177.24 1jqy h LYS 43 N 2.30 0.20 -0.28 0.44 3.64 -1.90 0.43 116.57 121.40 1jqy h LYS 43 Ca -0.40 -0.01 0.07 0.00 -1.27 0.00 0.00 60.65 59.04 1jqy h LYS 43 Cb 1.23 -0.05 -0.08 0.00 -0.41 0.00 0.00 32.23 32.93 1jqy h LYS 43 CO 0.66 0.13 -0.30 1.03 -2.27 0.00 0.00 179.45 178.70 1jqy h SER 44 N 0.21 -0.98 0.00 4.20 0.87 -1.97 -3.46 113.55 112.41 1jqy h SER 44 Ca 0.32 0.17 0.00 0.00 -1.23 0.00 0.00 61.79 61.05 1jqy h SER 44 Cb 0.96 0.45 0.00 0.00 -0.44 0.00 0.00 62.40 63.37 1jqy h SER 44 CO -0.06 -0.32 0.00 0.61 -0.53 0.00 0.00 176.83 176.53 1jqy n GLY 45 N -1.41 1.40 3.79 5.77 0.00 0.15 -5.13 105.19 109.77 1jqy n GLY 45 Ca -0.01 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.67 1jqy n GLY 45 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1jqy s GLU 46 N 0.00 3.64 -0.03 1.61 0.41 -1.25 -4.81 118.70 118.27 1jqy s GLU 46 Ca 0.00 1.49 -0.00 0.00 -0.41 0.00 0.00 54.97 56.05 1jqy s GLU 46 Cb 0.00 -2.09 0.03 0.00 -1.78 0.00 0.00 34.13 30.29 1jqy s GLU 46 CO 0.00 -0.59 0.02 0.99 -0.49 0.00 0.00 175.26 175.19 1jqy s THR 47 N -1.86 0.09 0.23 3.63 2.01 -1.26 -1.03 115.64 117.45 1jqy s THR 47 Ca 0.69 0.17 0.02 0.00 0.31 0.00 0.00 61.69 62.89 1jqy s THR 47 Cb -0.20 -0.22 -0.05 0.00 0.01 0.00 0.00 72.50 72.04 1jqy s THR 47 CO 0.24 0.14 0.03 -0.36 -0.69 0.00 0.00 174.62 173.98 1jqy s PHE 48 N 1.27 1.49 0.05 4.92 0.40 0.20 -3.75 117.98 122.56 1jqy s PHE 48 Ca -0.06 -1.03 0.01 0.00 -0.60 0.00 0.00 56.93 55.25 1jqy s PHE 48 Cb -0.13 -0.87 -0.03 0.00 0.51 0.00 0.00 43.02 42.50 1jqy s PHE 48 CO -0.02 -0.17 -0.05 1.14 0.70 0.00 0.00 175.22 176.82 1jqy s GLN 49 N -3.93 0.52 -0.17 0.44 -2.07 -0.43 -0.62 119.66 113.40 1jqy s GLN 49 Ca 0.31 -0.90 -0.08 0.00 -1.82 0.00 0.00 55.36 52.87 1jqy s GLN 49 Cb 0.07 -0.04 -0.04 0.00 -1.09 0.00 0.00 33.01 31.90 1jqy s GLN 49 CO 0.09 -0.03 0.10 0.08 -1.32 0.00 0.00 175.29 174.22 1jqy s VAL 50 N -2.29 5.14 0.34 3.63 1.01 0.19 -1.59 120.40 126.83 1jqy s VAL 50 Ca -0.05 0.09 -0.21 0.00 0.00 0.00 0.00 61.98 61.81 1jqy s VAL 50 Cb -0.04 -3.30 -0.10 0.00 0.00 0.00 0.00 36.38 32.94 1jqy s VAL 50 CO -0.03 0.50 0.85 -1.61 0.00 0.00 0.00 175.10 174.81 1jqy s GLU 51 N -0.03 4.27 0.14 2.72 2.02 -1.26 -3.08 118.70 123.48 1jqy s GLU 51 Ca 0.08 1.02 -0.35 0.00 0.02 0.00 0.00 54.97 55.74 1jqy s GLU 51 Cb -0.12 -2.53 -0.15 0.00 0.10 0.00 0.00 34.13 31.43 1jqy s GLU 51 CO 0.00 0.18 1.42 0.28 0.02 0.00 0.00 175.26 177.16 1jqy n VAL 52 N -0.00 0.20 -1.67 2.63 0.31 -1.25 -4.78 118.33 113.77 1jqy n VAL 52 Ca 0.03 -0.05 -0.47 0.00 -0.01 0.00 0.00 64.34 63.84 1jqy n VAL 52 Cb 0.52 -1.16 -0.05 0.00 -0.91 0.00 0.00 33.84 32.24 1jqy n VAL 52 CO 0.00 0.00 0.00 -2.65 -1.32 0.00 0.00 176.83 172.86 1jqy n PRO 53 N 2.72 2.22 -4.40 5.55 -0.02 -1.26 -4.98 135.00 134.83 1jqy n PRO 53 Ca 0.17 0.80 -0.26 0.00 -2.02 0.00 0.00 63.50 62.19 1jqy n PRO 53 Cb 0.25 -2.71 -0.07 0.00 -0.02 0.00 0.00 33.50 30.94 1jqy n PRO 53 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1jqy n GLY 54 N 4.57 3.30 0.12 -1.23 0.00 -1.26 -5.03 105.19 105.67 1jqy n GLY 54 Ca 0.23 -2.15 0.10 0.00 0.00 0.00 0.00 46.02 44.20 1jqy n GLY 54 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1jqy n SER 55 N -1.49 0.49 -0.12 1.61 3.41 -1.26 -0.78 113.62 115.48 1jqy n SER 55 Ca -0.08 0.69 0.15 0.00 -0.26 0.00 0.00 58.87 59.36 1jqy n SER 55 Cb 0.61 -0.77 0.79 0.00 -0.26 0.00 0.00 64.21 64.58 1jqy n SER 55 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1jqy n GLN 56 N -2.12 1.17 -3.84 4.33 0.00 -1.26 -4.72 117.38 110.94 1jqy n GLN 56 Ca 0.00 -0.24 -0.35 0.00 0.00 0.00 0.00 57.00 56.41 1jqy n GLN 56 Cb 0.10 -1.47 -0.09 0.00 0.00 0.00 0.00 30.24 28.78 1jqy n GLN 56 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.06 176.05 1jqy s HIS 57 N -1.99 3.31 0.50 2.61 3.76 0.04 -5.11 115.29 118.41 1jqy s HIS 57 Ca 0.43 0.16 -0.18 0.00 -0.15 0.00 0.00 55.06 55.32 1jqy s HIS 57 Cb 0.20 -2.15 -0.08 0.00 1.11 0.00 0.00 32.58 31.66 1jqy s HIS 57 CO 0.34 0.15 0.99 0.96 -0.85 0.00 0.00 174.74 176.33 1jqy s ILE 58 N 0.57 4.41 0.56 0.60 -4.36 -1.26 -4.89 121.20 116.82 1jqy s ILE 58 Ca 0.06 1.25 0.25 0.00 -0.26 0.00 0.00 60.65 61.95 1jqy s ILE 58 Cb -0.12 -3.65 0.35 0.00 1.25 0.00 0.00 42.46 40.29 1jqy s ILE 58 CO 0.01 -0.57 2.09 0.44 0.24 0.00 0.00 174.94 177.14 1jqy h ASP 59 N 1.14 0.00 0.82 4.36 3.32 -1.98 -0.03 116.42 124.05 1jqy h ASP 59 Ca -0.47 0.00 -0.05 0.00 0.02 0.00 0.00 57.03 56.53 1jqy h ASP 59 Cb 1.19 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 40.73 1jqy h ASP 59 CO 0.61 0.00 -0.22 0.77 -1.72 0.00 0.00 179.24 178.68 1jqy h SER 60 N 0.00 0.00 0.95 6.45 4.64 -2.04 -2.17 113.55 121.38 1jqy h SER 60 Ca 0.11 0.00 -0.04 0.00 -0.47 0.00 0.00 61.79 61.39 1jqy h SER 60 Cb 0.52 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.61 1jqy h SER 60 CO -0.00 0.22 -0.19 1.56 -0.87 0.00 0.00 176.83 177.55 1jqy h GLN 61 N 0.00 0.00 0.39 4.77 4.20 -1.36 -3.35 115.11 119.76 1jqy h GLN 61 Ca -0.00 0.00 -0.02 0.00 0.06 0.00 0.00 58.65 58.69 1jqy h GLN 61 Cb 0.69 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.48 1jqy h GLN 61 CO 0.03 0.19 -0.19 0.87 -0.67 0.00 0.00 178.83 179.06 1jqy h LYS 62 N 0.00 -0.51 0.00 1.46 1.79 -1.49 0.48 116.57 118.30 1jqy h LYS 62 Ca -0.00 0.03 0.00 0.00 -2.18 0.00 0.00 60.65 58.50 1jqy h LYS 62 Cb 0.72 0.12 0.00 0.00 -1.58 0.00 0.00 32.23 31.48 1jqy h LYS 62 CO 0.02 -0.32 0.00 0.87 -1.08 0.00 0.00 179.45 178.94 1jqy h LYS 63 N -0.55 0.00 0.00 3.15 1.57 -1.77 -2.18 116.57 116.79 1jqy h LYS 63 Ca -0.05 0.00 -0.16 0.00 -1.87 0.00 0.00 60.65 58.57 1jqy h LYS 63 Cb 0.42 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 32.70 1jqy h LYS 63 CO 0.09 0.00 -1.46 0.00 -0.57 0.00 0.00 179.45 177.51 1jqy n ALA 64 N -1.86 1.99 -0.06 3.86 0.00 -0.59 -2.65 120.51 121.21 1jqy n ALA 64 Ca 0.00 -0.56 -0.14 0.00 0.00 0.00 0.00 53.44 52.75 1jqy n ALA 64 Cb 0.17 -0.92 -0.07 0.00 0.00 0.00 0.00 19.45 18.63 1jqy n ALA 64 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.50 178.32 1jqy h ILE 65 N 0.00 1.35 -0.95 0.00 2.04 0.28 -1.48 117.51 118.76 1jqy h ILE 65 Ca -0.16 -1.47 0.04 0.00 1.00 0.00 0.00 64.86 64.27 1jqy h ILE 65 Cb 1.55 1.94 -0.06 0.00 -0.74 0.00 0.00 36.82 39.51 1jqy h ILE 65 CO 0.04 0.44 0.61 -0.33 0.00 0.00 0.00 178.15 178.91 1jqy h GLU 66 N 0.07 1.13 -0.46 2.37 4.39 -1.46 -2.42 114.58 118.20 1jqy h GLU 66 Ca 0.01 -0.07 -0.08 0.00 0.34 0.00 0.00 59.36 59.57 1jqy h GLU 66 Cb 0.82 -0.25 -0.02 0.00 -0.10 0.00 0.00 28.75 29.19 1jqy h GLU 66 CO 0.06 0.75 -0.04 -0.09 -1.16 0.00 0.00 179.01 178.53 1jqy h ARG 67 N 1.16 0.77 -0.31 2.33 2.43 -1.38 -1.40 114.38 117.98 1jqy h ARG 67 Ca 0.39 -0.22 -0.13 0.00 -0.81 0.00 0.00 59.98 59.21 1jqy h ARG 67 Cb 0.06 -0.08 -0.01 0.00 -0.42 0.00 0.00 29.97 29.52 1jqy h ARG 67 CO -0.14 0.81 -0.29 1.98 -1.51 0.00 0.00 179.97 180.82 1jqy h MET 68 N 0.72 0.75 0.00 0.20 4.05 -1.07 0.84 114.93 120.42 1jqy h MET 68 Ca 0.13 -0.39 -0.03 0.00 -0.28 0.00 0.00 59.70 59.13 1jqy h MET 68 Cb 0.49 0.01 -0.00 0.00 -0.80 0.00 0.00 31.60 31.30 1jqy h MET 68 CO 0.03 1.01 -0.14 0.87 0.23 0.00 0.00 176.91 178.91 1jqy h LYS 69 N 0.52 0.00 -0.33 0.39 1.57 -1.13 0.20 116.57 117.78 1jqy h LYS 69 Ca 0.05 0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.80 1jqy h LYS 69 Cb 0.87 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.16 1jqy h LYS 69 CO 0.07 0.14 0.09 -0.44 -0.57 0.00 0.00 179.45 178.74 1jqy h ASP 70 N 0.00 0.50 -0.58 0.86 3.32 -0.36 -1.47 116.42 118.69 1jqy h ASP 70 Ca -0.00 -0.22 -0.04 0.00 0.02 0.00 0.00 57.03 56.78 1jqy h ASP 70 Cb 0.26 -0.13 -0.02 0.00 0.22 0.00 0.00 39.33 39.65 1jqy h ASP 70 CO 0.02 0.59 0.19 0.74 -1.72 0.00 0.00 179.24 179.06 1jqy h THR 71 N 0.38 1.24 -0.37 0.35 2.02 0.29 -1.98 112.91 114.83 1jqy h THR 71 Ca 0.11 -0.79 -0.07 0.00 0.77 0.00 0.00 66.41 66.42 1jqy h THR 71 Cb 0.29 0.66 -0.02 0.00 -1.74 0.00 0.00 68.15 67.34 1jqy h THR 71 CO 0.00 0.30 -0.08 -0.07 0.37 0.00 0.00 175.52 176.04 1jqy h LEU 72 N 0.81 0.61 0.45 2.58 3.38 -0.50 -0.15 115.31 122.49 1jqy h LEU 72 Ca 0.19 -0.16 -0.02 0.00 0.09 0.00 0.00 57.88 57.98 1jqy h LEU 72 Cb 0.26 -0.16 0.00 0.00 0.09 0.00 0.00 40.66 40.86 1jqy h LEU 72 CO -0.01 0.74 -0.22 -0.09 0.09 0.00 0.00 178.44 178.95 1jqy h ARG 73 N 0.58 -0.58 -0.42 1.13 2.43 -1.07 -1.68 114.38 114.76 1jqy h ARG 73 Ca 0.11 0.04 -0.06 0.00 -0.81 0.00 0.00 59.98 59.26 1jqy h ARG 73 Cb 0.49 0.13 -0.02 0.00 -0.42 0.00 0.00 29.97 30.15 1jqy h ARG 73 CO 0.03 -0.33 0.03 0.97 -1.51 0.00 0.00 179.97 179.16 1jqy h ILE 74 N -0.73 1.22 -0.63 1.20 6.09 -1.26 -0.92 117.51 122.48 1jqy h ILE 74 Ca -0.06 -0.85 -0.01 0.00 -1.37 0.00 0.00 64.86 62.57 1jqy h ILE 74 Cb 0.53 0.86 -0.03 0.00 0.47 0.00 0.00 36.82 38.65 1jqy h ILE 74 CO 0.10 0.30 0.36 0.74 -3.07 0.00 0.00 178.15 176.58 1jqy h THR 75 N 0.63 1.19 0.68 2.19 2.02 -1.01 -0.46 112.91 118.15 1jqy h THR 75 Ca 0.13 -0.46 -0.03 0.00 0.77 0.00 0.00 66.41 66.82 1jqy h THR 75 Cb 0.35 0.36 -0.01 0.00 -1.74 0.00 0.00 68.15 67.11 1jqy h THR 75 CO 0.01 0.21 -0.49 0.22 0.37 0.00 0.00 175.52 175.84 1jqy h TYR 76 N 0.85 -1.32 -0.05 3.16 3.20 -1.02 -0.17 116.97 121.62 1jqy h TYR 76 Ca 0.22 -0.00 0.02 0.00 3.14 0.00 0.00 58.73 62.10 1jqy h TYR 76 Cb 0.01 0.49 -0.00 0.00 1.54 0.00 0.00 36.73 38.77 1jqy h TYR 76 CO -0.01 -0.70 0.04 -0.07 -1.64 0.00 0.00 178.16 175.78 1jqy h LEU 77 N -1.12 0.00 0.00 2.82 3.38 -1.03 -0.51 115.31 118.86 1jqy h LEU 77 Ca -0.09 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.88 1jqy h LEU 77 Cb 0.92 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.67 1jqy h LEU 77 CO 0.05 0.00 -0.47 0.35 0.09 0.00 0.00 178.44 178.45 1jqy n THR 78 N -4.42 0.09 -2.47 0.22 -2.24 -0.20 -4.92 114.28 100.34 1jqy n THR 78 Ca -0.02 -0.07 -0.12 0.00 -2.27 0.00 0.00 64.05 61.57 1jqy n THR 78 Cb 0.14 0.07 0.01 0.00 -2.10 0.00 0.00 70.33 68.45 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 -1.65 -1.91 -2.23 -0.78 1.02 -0.20 -4.94 120.64 109.96 1jqy n GLU 79 Ca 0.05 0.53 -0.42 0.00 -0.02 0.00 0.00 57.16 57.30 1jqy n GLU 79 Cb 0.36 -4.61 -0.03 0.00 -0.02 0.00 0.00 31.44 27.14 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 -2.75 3.69 0.29 2.62 2.01 -0.49 -4.73 115.64 116.28 1jqy s THR 80 Ca 0.09 1.10 -0.29 0.00 0.31 0.00 0.00 61.69 62.89 1jqy s THR 80 Cb -0.04 -3.70 -0.10 0.00 0.01 0.00 0.00 72.50 68.67 1jqy s THR 80 CO 0.11 0.01 1.25 -0.75 -0.69 0.00 0.00 174.62 174.55 1jqy s LYS 81 N 2.24 4.45 0.11 4.92 2.20 -1.26 -4.43 119.74 127.96 1jqy s LYS 81 Ca 0.64 2.07 -0.09 0.00 -0.36 0.00 0.00 55.97 58.22 1jqy s LYS 81 Cb -0.32 -3.13 -0.06 0.00 -1.51 0.00 0.00 37.83 32.81 1jqy s LYS 81 CO 0.27 -0.08 0.43 0.42 -0.36 0.00 0.00 175.35 176.02 1jqy s ILE 82 N -0.92 5.07 0.00 5.43 1.01 -0.11 -4.61 121.20 127.07 1jqy s ILE 82 Ca 0.49 0.43 0.00 0.00 0.00 0.00 0.00 60.65 61.57 1jqy s ILE 82 Cb -0.37 -3.65 0.00 0.00 0.01 0.00 0.00 42.46 38.45 1jqy s ILE 82 CO 0.47 0.21 0.00 -0.67 0.00 0.00 0.00 174.94 174.95 1jqy n ASP 83 N 0.66 0.00 -4.45 3.58 2.03 0.57 -0.25 116.55 118.69 1jqy n ASP 83 Ca -0.06 0.08 -0.25 0.00 0.52 0.00 0.00 54.79 55.08 1jqy n ASP 83 Cb 0.52 -0.10 -0.11 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 -0.21 1.60 -0.08 -0.67 1.02 -1.22 0.15 119.74 120.32 1jqy s LYS 84 Ca 0.00 -1.66 0.03 0.00 0.02 0.00 0.00 55.97 54.36 1jqy s LYS 84 Cb 0.00 -1.77 0.01 0.00 -0.52 0.00 0.00 37.83 35.55 1jqy s LYS 84 CO 0.00 0.35 -0.17 -0.51 -0.92 0.00 0.00 175.35 174.10 1jqy s LEU 85 N -3.16 1.82 -0.29 3.17 1.43 0.43 -2.01 118.68 120.08 1jqy s LEU 85 Ca 0.26 -0.41 -0.21 0.00 -1.03 0.00 0.00 54.13 52.74 1jqy s LEU 85 Cb -0.06 -1.07 -0.01 0.00 0.03 0.00 0.00 46.19 45.08 1jqy s LEU 85 CO 0.13 0.08 0.67 0.00 0.23 0.00 0.00 176.35 177.46 1jqy s VAL 87 N 2.65 1.11 0.02 0.00 -7.23 0.52 -0.81 120.40 116.67 1jqy s VAL 87 Ca 0.27 -0.66 -0.30 0.00 -1.81 0.00 0.00 61.98 59.48 1jqy s VAL 87 Cb -0.15 -0.94 -0.06 0.00 0.56 0.00 0.00 36.38 35.79 1jqy s VAL 87 CO 0.11 0.27 1.48 0.26 -0.31 0.00 0.00 175.10 176.91 1jqy s TRP 88 N -0.40 2.71 -2.95 2.82 0.51 0.13 -2.27 118.94 119.49 1jqy s TRP 88 Ca 0.05 0.65 0.24 0.00 -2.12 0.00 0.00 56.10 54.93 1jqy s TRP 88 Cb -0.06 -3.76 0.23 0.00 -0.81 0.00 0.00 33.47 29.07 1jqy s TRP 88 CO -0.00 -2.91 1.28 0.27 -0.51 0.00 0.00 176.95 175.08 1jqy n ASN 89 N 5.45 2.90 -0.03 2.95 2.04 0.15 -2.56 115.26 126.16 1jqy n ASN 89 Ca 0.14 -1.96 0.16 0.00 -0.44 0.00 0.00 54.58 52.47 1jqy n ASN 89 Cb 0.43 0.01 0.88 0.00 -2.53 0.00 0.00 39.78 38.56 1jqy n ASN 89 CO 0.00 0.00 0.00 -0.46 -0.44 0.00 0.00 177.26 176.36 1jqy n ASN 90 N 1.25 0.10 -4.73 0.53 0.23 -1.26 -4.89 115.26 106.49 1jqy n ASN 90 Ca 0.14 -0.84 -0.22 0.00 -0.53 0.00 0.00 54.58 53.12 1jqy n ASN 90 Cb 0.58 -0.06 -0.06 0.00 -2.08 0.00 0.00 39.78 38.17 1jqy n ASN 90 CO 0.00 0.00 0.00 -0.54 -0.93 0.00 0.00 177.26 175.79 1jqy s LYS 91 N -2.13 2.59 -0.08 -3.83 -0.14 -1.26 -5.10 119.74 109.79 1jqy s LYS 91 Ca 0.43 -1.24 -0.02 0.00 -1.36 0.00 0.00 55.97 53.78 1jqy s LYS 91 Cb 0.22 -2.35 0.03 0.00 -1.68 0.00 0.00 37.83 34.05 1jqy s LYS 91 CO 0.39 0.38 0.02 0.99 -0.76 0.00 0.00 175.35 176.37 1jqy s THR 92 N -2.23 0.27 0.95 2.17 2.01 -1.26 -2.90 115.64 114.65 1jqy s THR 92 Ca 0.32 0.12 -0.12 0.00 0.31 0.00 0.00 61.69 62.32 1jqy s THR 92 Cb -0.07 -0.50 0.16 0.00 0.01 0.00 0.00 72.50 72.10 1jqy s THR 92 CO 0.22 0.18 1.09 -2.16 -0.69 0.00 0.00 174.62 173.26 1jqy s PRO 93 N 2.01 0.83 0.37 4.92 0.04 -1.26 -5.08 135.00 136.83 1jqy s PRO 93 Ca 0.04 0.79 -0.28 0.00 0.04 0.00 0.00 61.00 61.59 1jqy s PRO 93 Cb -0.13 -1.76 -0.11 0.00 0.04 0.00 0.00 34.50 32.54 1jqy s PRO 93 CO -0.05 -2.52 1.45 0.09 0.04 0.00 0.00 177.00 176.00 1jqy n ASN 94 N -4.07 3.58 -4.71 6.66 3.02 -1.14 -4.59 115.26 114.01 1jqy n ASN 94 Ca 0.06 1.22 -0.37 0.00 -0.03 0.00 0.00 54.58 55.47 1jqy n ASN 94 Cb 0.55 -1.59 -0.08 0.00 -0.61 0.00 0.00 39.78 38.06 1jqy n ASN 94 CO 0.00 0.00 0.00 -0.55 -2.62 0.00 0.00 177.26 174.09 1jqy s SER 95 N -0.17 6.37 0.20 6.41 0.15 -1.06 -1.32 113.70 124.28 1jqy s SER 95 Ca 0.54 0.42 -0.30 0.00 0.70 0.00 0.00 55.95 57.31 1jqy s SER 95 Cb -0.49 -2.17 -0.08 0.00 -1.71 0.00 0.00 66.02 61.56 1jqy s SER 95 CO 0.63 0.07 1.23 -0.63 1.20 0.00 0.00 173.24 175.74 1jqy s ILE 96 N 0.72 3.44 -0.05 6.45 1.01 -0.62 0.18 121.20 132.33 1jqy s ILE 96 Ca 0.15 1.22 0.05 0.00 0.00 0.00 0.00 60.65 62.07 1jqy s ILE 96 Cb -0.13 -3.78 -0.07 0.00 0.01 0.00 0.00 42.46 38.49 1jqy s ILE 96 CO 0.04 0.20 0.03 0.00 0.00 0.00 0.00 174.94 175.21 1jqy n ALA 97 N 2.43 1.88 -3.48 9.38 0.00 0.01 -4.84 120.51 125.89 1jqy n ALA 97 Ca 0.04 -0.36 -0.10 0.00 0.00 0.00 0.00 53.44 53.02 1jqy n ALA 97 Cb 0.44 0.11 -0.02 0.00 0.00 0.00 0.00 19.45 19.98 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 -2.15 -1.65 0.03 0.00 0.00 -1.10 -4.96 121.76 111.93 1jqy s ALA 98 Ca -0.03 0.60 -0.02 0.00 0.00 0.00 0.00 51.96 52.51 1jqy s ALA 98 Cb 0.02 0.73 -0.02 0.00 0.00 0.00 0.00 23.12 23.84 1jqy s ALA 98 CO 0.23 -0.77 0.01 -1.50 0.00 0.00 0.00 175.76 173.73 1jqy s ILE 99 N -3.55 0.15 -0.00 0.00 2.07 -1.26 -1.27 121.20 117.34 1jqy s ILE 99 Ca 0.03 -1.25 -0.03 0.00 -1.41 0.00 0.00 60.65 57.99 1jqy s ILE 99 Cb -0.01 -0.85 -0.01 0.00 0.13 0.00 0.00 42.46 41.73 1jqy s ILE 99 CO -0.10 -0.69 0.05 -0.94 -1.91 0.00 0.00 174.94 171.35 1jqy s SER 100 N -2.12 0.08 -0.00 4.50 1.04 -0.85 -5.00 113.70 111.34 1jqy s SER 100 Ca -0.05 -0.20 0.00 0.00 0.48 0.00 0.00 55.95 56.18 1jqy s SER 100 Cb -0.02 0.14 0.00 0.00 0.10 0.00 0.00 66.02 66.25 1jqy s SER 100 CO -0.05 -0.23 -0.01 -0.04 0.98 0.00 0.00 173.24 173.90 1jqy s MET 101 N -0.93 0.09 -0.03 4.02 -1.94 -1.26 -0.32 119.30 118.93 1jqy s MET 101 Ca -0.10 -0.01 0.01 0.00 -1.71 0.00 0.00 55.69 53.87 1jqy s MET 101 Cb -0.06 -0.13 0.02 0.00 2.01 0.00 0.00 34.83 36.68 1jqy s MET 101 CO 0.00 -0.00 -0.02 0.21 -0.01 0.00 0.00 175.02 175.20 1jqy s LYS 102 N 0.14 0.50 0.00 2.03 2.20 -1.26 -4.93 119.74 118.42 1jqy s LYS 102 Ca -0.01 -0.00 0.00 0.00 -0.36 0.00 0.00 55.97 55.60 1jqy s LYS 102 Cb -0.02 -0.61 0.00 0.00 -1.51 0.00 0.00 37.83 35.69 1jqy s LYS 102 CO -0.00 -0.10 0.00 0.09 -0.36 0.00 0.00 175.35 174.97