#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pqx n LYS 2 N 0.00 0.63 -2.65 0.03 2.85 -1.26 -4.94 118.16 112.82 1pqx n LYS 2 Ca 0.00 -1.40 -0.04 0.00 -1.05 0.00 0.00 58.31 55.82 1pqx n LYS 2 Cb 0.00 -0.76 -0.03 0.00 -0.65 0.00 0.00 35.03 33.59 1pqx n LYS 2 CO 0.00 0.00 0.00 -0.89 -0.05 0.00 0.00 177.40 176.46 1pqx n ILE 3 N 0.74-10.17 -0.07 0.58 5.41 -1.26 -4.98 119.36 109.60 1pqx n ILE 3 Ca 0.03 2.20 -0.07 0.00 1.00 0.00 0.00 62.75 65.90 1pqx n ILE 3 Cb 0.71 -5.51 -0.12 0.00 -0.71 0.00 0.00 39.64 34.01 1pqx n ILE 3 CO 0.00 0.00 0.00 -0.38 0.00 0.00 0.00 176.55 176.17 1pqx n ILE 4 N 1.92 1.01 -3.64 1.39 2.08 -0.79 -5.04 119.36 116.29 1pqx n ILE 4 Ca -0.28 -0.62 -0.06 0.00 0.56 0.00 0.00 62.75 62.34 1pqx n ILE 4 Cb 0.43 -0.61 -0.07 0.00 -0.75 0.00 0.00 39.64 38.64 1pqx n ILE 4 CO 0.00 0.00 0.00 -0.94 0.56 0.00 0.00 176.55 176.17 1pqx s SER 5 N -4.82 -0.28 0.63 4.38 1.04 -1.25 -5.02 113.70 108.39 1pqx s SER 5 Ca -0.07 0.54 0.03 0.00 0.48 0.00 0.00 55.95 56.92 1pqx s SER 5 Cb 0.04 0.54 0.09 0.00 0.10 0.00 0.00 66.02 66.80 1pqx s SER 5 CO 0.60 -0.09 0.88 -0.63 0.98 0.00 0.00 173.24 174.98 1pqx s ILE 6 N 0.14 2.30 -0.01 -1.02 -1.09 -1.26 -2.06 121.20 118.20 1pqx s ILE 6 Ca 0.05 -0.73 -0.01 0.00 -2.23 0.00 0.00 60.65 57.73 1pqx s ILE 6 Cb -0.05 -2.57 0.01 0.00 -1.58 0.00 0.00 42.46 38.26 1pqx s ILE 6 CO -0.10 0.00 0.03 -0.55 -1.23 0.00 0.00 174.94 173.09 1pqx s SER 7 N -4.63 -0.03 0.43 3.58 0.15 -1.25 -4.96 113.70 106.98 1pqx s SER 7 Ca 0.63 0.07 -0.22 0.00 0.70 0.00 0.00 55.95 57.12 1pqx s SER 7 Cb -0.07 0.06 -0.09 0.00 -1.71 0.00 0.00 66.02 64.21 1pqx s SER 7 CO 0.41 -0.02 1.02 -1.61 1.20 0.00 0.00 173.24 174.24 1pqx s GLU 8 N 0.10 4.10 0.00 5.44 0.41 -1.26 -4.59 118.70 122.91 1pqx s GLU 8 Ca -0.01 1.37 -0.14 0.00 -0.41 0.00 0.00 54.97 55.78 1pqx s GLU 8 Cb -0.01 -2.35 0.02 0.00 -1.78 0.00 0.00 34.13 30.01 1pqx s GLU 8 CO -0.00 -0.17 0.30 -0.08 -0.49 0.00 0.00 175.26 174.82 1pqx s THR 9 N -1.86 0.07 0.31 3.63 -1.32 -1.26 -5.05 115.64 110.16 1pqx s THR 9 Ca 0.61 -0.54 0.08 0.00 -1.21 0.00 0.00 61.69 60.62 1pqx s THR 9 Cb -0.17 -0.70 0.31 0.00 -1.51 0.00 0.00 72.50 70.43 1pqx s THR 9 CO 0.22 -0.30 1.69 1.55 -2.21 0.00 0.00 174.62 175.57 1pqx h PRO 10 N 3.70 0.40 -6.90 7.08 0.13 -1.98 -3.41 132.00 131.01 1pqx h PRO 10 Ca -0.30 -0.02 -0.48 0.00 -0.87 0.00 0.00 66.00 64.32 1pqx h PRO 10 Cb 1.18 -0.09 0.06 0.00 0.13 0.00 0.00 31.00 32.28 1pqx h PRO 10 CO 0.42 0.26 0.01 1.21 -0.23 0.00 0.00 178.00 179.67 1pqx s ASN 11 N -5.10 4.66 0.00 1.44 3.84 -1.26 -5.05 114.94 113.47 1pqx s ASN 11 Ca -0.11 -0.62 0.00 0.00 0.21 0.00 0.00 52.86 52.34 1pqx s ASN 11 Cb 0.27 0.19 0.01 0.00 -0.55 0.00 0.00 41.25 41.16 1pqx s ASN 11 CO 0.79 -1.65 0.98 1.57 -2.79 0.00 0.00 177.10 176.00 1pqx n HIS 12 N -2.58 0.00 0.07 0.43 -0.00 -1.26 -4.81 115.22 107.07 1pqx n HIS 12 Ca 0.16 -0.01 0.03 0.00 -0.00 0.00 0.00 57.72 57.90 1pqx n HIS 12 Cb 0.61 -0.04 -0.04 0.00 -0.00 0.00 0.00 29.99 30.52 1pqx n HIS 12 CO 0.00 0.00 0.00 -0.97 -0.00 0.00 0.00 176.34 175.37 1pqx h ASN 13 N 0.01 0.00 -3.23 0.26 -0.73 -1.94 -3.46 115.58 106.48 1pqx h ASN 13 Ca -0.00 0.00 -0.14 0.00 1.87 0.00 0.00 56.30 58.03 1pqx h ASN 13 Cb 1.39 0.00 -0.27 0.00 0.27 0.00 0.00 38.32 39.71 1pqx h ASN 13 CO 0.00 0.41 -0.35 0.28 -0.37 0.00 0.00 177.43 177.40 1pqx s THR 14 N -3.04 -0.05 0.19 -3.57 -1.32 -1.26 0.08 115.64 106.67 1pqx s THR 14 Ca -0.01 0.11 0.10 0.00 -1.21 0.00 0.00 61.69 60.68 1pqx s THR 14 Cb 0.09 -0.55 -0.04 0.00 -1.51 0.00 0.00 72.50 70.49 1pqx s THR 14 CO 0.79 0.05 -0.15 0.00 -2.21 0.00 0.00 174.62 173.10 1pqx s MET 15 N 1.41 1.86 -0.10 7.08 0.23 -0.94 -4.90 119.30 123.94 1pqx s MET 15 Ca -0.09 -1.37 -0.14 0.00 -1.03 0.00 0.00 55.69 53.06 1pqx s MET 15 Cb -0.09 -2.04 -0.05 0.00 -1.53 0.00 0.00 34.83 31.12 1pqx s MET 15 CO -0.12 0.42 0.34 -1.59 -2.03 0.00 0.00 175.02 172.04 1pqx s LYS 16 N -2.79 4.06 -0.25 3.16 -2.85 -1.26 -1.85 119.74 117.96 1pqx s LYS 16 Ca 0.23 0.23 -0.12 0.00 -1.00 0.00 0.00 55.97 55.31 1pqx s LYS 16 Cb -0.08 -3.33 -0.05 0.00 -2.06 0.00 0.00 37.83 32.31 1pqx s LYS 16 CO 0.13 0.45 0.24 0.42 0.10 0.00 0.00 175.35 176.69 1pqx s ILE 17 N -0.21 5.29 -0.03 3.79 1.01 0.12 -3.91 121.20 127.26 1pqx s ILE 17 Ca 0.20 0.33 -0.24 0.00 0.00 0.00 0.00 60.65 60.94 1pqx s ILE 17 Cb -0.14 -3.58 -0.04 0.00 0.01 0.00 0.00 42.46 38.71 1pqx s ILE 17 CO 0.08 0.28 0.74 -0.89 0.00 0.00 0.00 174.94 175.15 1pqx s THR 18 N 1.40 4.94 0.28 2.92 2.01 -0.87 -2.42 115.64 123.90 1pqx s THR 18 Ca 0.11 1.55 0.06 0.00 0.31 0.00 0.00 61.69 63.71 1pqx s THR 18 Cb -0.15 -4.08 -0.02 0.00 0.01 0.00 0.00 72.50 68.26 1pqx s THR 18 CO 0.07 0.28 0.37 -0.76 -0.69 0.00 0.00 174.62 173.90 1pqx s LEU 19 N 0.54 4.09 0.00 4.42 1.43 -1.22 -1.89 118.68 126.05 1pqx s LEU 19 Ca 0.39 -0.10 0.11 0.00 -1.03 0.00 0.00 54.13 53.50 1pqx s LEU 19 Cb -0.19 -2.71 0.58 0.00 0.03 0.00 0.00 46.19 43.89 1pqx s LEU 19 CO 0.20 -0.21 1.26 -1.54 0.23 0.00 0.00 176.35 176.29 1pqx n SER 20 N -1.46 0.00 -4.95 2.29 3.41 -1.26 -4.71 113.62 106.94 1pqx n SER 20 Ca -0.05 0.11 -0.23 0.00 -0.26 0.00 0.00 58.87 58.44 1pqx n SER 20 Cb 0.58 -0.28 0.02 0.00 -0.26 0.00 0.00 64.21 64.27 1pqx n SER 20 CO 0.00 0.00 0.00 -1.61 -0.16 0.00 0.00 175.04 173.27 1pqx s GLU 21 N -2.55 2.93 0.26 4.33 0.41 -1.26 -4.93 118.70 117.89 1pqx s GLU 21 Ca 0.11 -0.47 -0.11 0.00 -0.41 0.00 0.00 54.97 54.10 1pqx s GLU 21 Cb 0.08 -2.50 -0.00 0.00 -1.78 0.00 0.00 34.13 29.93 1pqx s GLU 21 CO 0.17 -0.44 0.46 -1.54 -0.49 0.00 0.00 175.26 173.43 1pqx s SER 22 N -4.27 0.07 0.20 -0.19 1.04 -1.26 -4.96 113.70 104.33 1pqx s SER 22 Ca 0.51 -1.05 0.00 0.00 0.48 0.00 0.00 55.95 55.89 1pqx s SER 22 Cb -0.10 0.59 0.00 0.00 0.10 0.00 0.00 66.02 66.61 1pqx s SER 22 CO 0.39 -1.16 0.00 0.54 0.98 0.00 0.00 173.24 173.99 1pqx n ARG 23 N -0.40 0.00 0.00 4.02 5.12 -1.26 -4.35 116.66 119.79 1pqx n ARG 23 Ca -0.01 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.91 1pqx n ARG 23 Cb 0.62 0.00 0.00 0.00 -1.16 0.00 0.00 32.46 31.92 1pqx n ARG 23 CO 0.00 0.00 0.00 0.39 -1.93 0.00 0.00 177.63 176.09 1pqx n GLU 24 N 0.00 0.00 0.00 5.56 1.02 -1.26 -4.70 120.64 121.26 1pqx n GLU 24 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 1pqx n GLU 24 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.42 1pqx n GLU 24 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1pqx n GLY 25 N 0.00 4.57 0.00 0.62 0.00 -1.26 -4.85 105.19 104.27 1pqx n GLY 25 Ca 0.00 -1.08 0.00 0.00 0.00 0.00 0.00 46.02 44.94 1pqx n GLY 25 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1pqx n MET 26 N -1.32 0.00 -1.59 1.61 0.00 -1.14 -4.96 117.12 109.71 1pqx n MET 26 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 57.70 57.40 1pqx n MET 26 Cb 0.00 0.00 0.08 0.00 0.00 0.00 0.00 33.22 33.30 1pqx n MET 26 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 175.97 176.92 1pqx s THR 27 N 1.76 3.24 -0.29 2.03 -4.23 -1.26 -4.86 115.64 112.03 1pqx s THR 27 Ca 0.00 0.40 0.04 0.00 -1.18 0.00 0.00 61.69 60.95 1pqx s THR 27 Cb 0.00 -3.17 0.19 0.00 1.34 0.00 0.00 72.50 70.86 1pqx s THR 27 CO 0.00 -0.52 0.55 -0.94 -0.54 0.00 0.00 174.62 173.16 1pqx s SER 28 N -3.93 -1.16 0.10 3.99 1.04 -1.26 -3.84 113.70 108.63 1pqx s SER 28 Ca 0.60 0.14 -0.25 0.00 0.48 0.00 0.00 55.95 56.92 1pqx s SER 28 Cb -0.14 1.84 0.08 0.00 0.10 0.00 0.00 66.02 67.90 1pqx s SER 28 CO 0.54 -0.31 0.72 -1.81 0.98 0.00 0.00 173.24 173.36 1pqx s ASP 29 N 2.77 -0.48 -0.15 7.02 1.01 0.15 -4.89 116.67 122.10 1pqx s ASP 29 Ca 0.11 -0.01 -0.07 0.00 0.71 0.00 0.00 52.55 53.29 1pqx s ASP 29 Cb -0.11 0.52 -0.04 0.00 1.01 0.00 0.00 42.92 44.30 1pqx s ASP 29 CO -0.26 -0.84 0.09 -0.89 0.21 0.00 0.00 175.17 173.47 1pqx s THR 30 N -3.51 5.02 -0.29 -1.27 2.01 -1.26 0.55 115.64 116.89 1pqx s THR 30 Ca 0.03 0.04 0.03 0.00 0.31 0.00 0.00 61.69 62.09 1pqx s THR 30 Cb -0.01 -3.21 0.07 0.00 0.01 0.00 0.00 72.50 69.36 1pqx s THR 30 CO -0.11 0.54 -0.04 -0.31 -0.69 0.00 0.00 174.62 174.01 1pqx s TYR 31 N -0.34 3.43 0.00 4.92 2.02 -0.28 -4.90 117.35 122.20 1pqx s TYR 31 Ca 0.10 -2.49 0.00 0.00 -0.37 0.00 0.00 57.07 54.31 1pqx s TYR 31 Cb -0.12 -2.30 0.00 0.00 -0.40 0.00 0.00 41.96 39.14 1pqx s TYR 31 CO 0.01 -0.90 0.28 -2.37 -1.57 0.00 0.00 175.55 171.01 1pqx n THR 32 N 4.40 0.00 -2.42 -0.71 5.66 -1.26 -1.60 114.28 118.35 1pqx n THR 32 Ca -0.08 -0.40 -0.03 0.00 -3.05 0.00 0.00 64.05 60.49 1pqx n THR 32 Cb 0.42 1.13 0.03 0.00 -1.55 0.00 0.00 70.33 70.36 1pqx n THR 32 CO 0.00 0.00 0.00 2.29 -3.05 0.00 0.00 175.07 174.31 1pqx n LYS 33 N -0.25 0.70 -0.90 1.09 2.85 -1.26 -5.01 118.16 115.39 1pqx n LYS 33 Ca 0.00 -1.58 0.11 0.00 -1.05 0.00 0.00 58.31 55.80 1pqx n LYS 33 Cb 0.03 0.10 -0.03 0.00 -0.65 0.00 0.00 35.03 34.48 1pqx n LYS 33 CO 0.00 0.00 0.00 0.28 -0.05 0.00 0.00 177.40 177.63 1pqx n VAL 34 N -0.53 0.00 -2.22 0.58 0.31 -1.26 -4.99 118.33 110.22 1pqx n VAL 34 Ca -0.14 0.06 -0.00 0.00 -0.01 0.00 0.00 64.34 64.24 1pqx n VAL 34 Cb 0.84 -0.35 -0.00 0.00 -0.91 0.00 0.00 33.84 33.42 1pqx n VAL 34 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 1pqx n ASP 35 N -4.35 -8.14 0.00 4.52 2.03 -1.26 -5.02 116.55 104.33 1pqx n ASP 35 Ca -0.00 1.63 0.00 0.00 0.52 0.00 0.00 54.79 56.94 1pqx n ASP 35 Cb 0.60 -4.75 0.00 0.00 -0.72 0.00 0.00 41.12 36.25 1pqx n ASP 35 CO 0.00 0.00 0.00 0.47 -1.92 0.00 0.00 177.20 175.75 1pqx n ASP 36 N 1.62 0.00 -0.35 1.67 9.92 -1.26 -4.94 116.55 123.20 1pqx n ASP 36 Ca -0.03 0.00 -0.05 0.00 -0.53 0.00 0.00 54.79 54.19 1pqx n ASP 36 Cb 0.04 0.00 -0.02 0.00 -0.64 0.00 0.00 41.12 40.50 1pqx n ASP 36 CO 0.00 0.00 0.00 -1.54 0.13 0.00 0.00 177.20 175.79 1pqx n SER 37 N 0.00 -3.69 -4.77 -2.24 3.41 -1.26 -5.03 113.62 100.04 1pqx n SER 37 Ca 0.00 0.11 -0.27 0.00 -0.26 0.00 0.00 58.87 58.46 1pqx n SER 37 Cb 0.00 -1.60 0.10 0.00 -0.26 0.00 0.00 64.21 62.45 1pqx n SER 37 CO 0.00 0.00 0.00 -1.10 -0.16 0.00 0.00 175.04 173.78 1pqx s GLN 38 N -2.13 1.85 0.08 4.33 1.11 -1.26 -5.02 119.66 118.61 1pqx s GLN 38 Ca 0.00 -0.30 -0.31 0.00 0.01 0.00 0.00 55.36 54.76 1pqx s GLN 38 Cb 0.00 -2.09 -0.06 0.00 -1.01 0.00 0.00 33.01 29.85 1pqx s GLN 38 CO 0.00 -1.52 1.24 -2.14 0.01 0.00 0.00 175.29 172.88 1pqx s PRO 39 N -5.40 4.41 0.39 2.91 0.02 -1.26 -4.90 135.00 131.17 1pqx s PRO 39 Ca 0.63 1.83 0.19 0.00 0.02 0.00 0.00 61.00 63.68 1pqx s PRO 39 Cb -0.09 -3.32 1.15 0.00 0.02 0.00 0.00 34.50 32.25 1pqx s PRO 39 CO 0.47 -0.29 1.72 0.00 -0.33 0.00 0.00 177.00 178.57 1pqx h ALA 40 N 6.76 2.25 -0.72 -1.55 0.00 -2.01 0.92 119.26 124.92 1pqx h ALA 40 Ca -0.42 0.10 0.16 0.00 0.00 0.00 0.00 54.91 54.75 1pqx h ALA 40 Cb 1.21 0.08 -0.04 0.00 0.00 0.00 0.00 17.79 19.04 1pqx h ALA 40 CO 0.82 -0.74 0.49 0.74 0.00 0.00 0.00 179.25 180.55 1pqx h PHE 41 N 0.34 0.37 0.00 0.00 0.04 -1.93 0.30 116.94 116.06 1pqx h PHE 41 Ca 0.67 0.01 -0.07 0.00 2.80 0.00 0.00 57.97 61.38 1pqx h PHE 41 Cb 1.73 -0.12 -0.01 0.00 2.20 0.00 0.00 35.95 39.75 1pqx h PHE 41 CO -0.00 0.14 -0.32 0.82 -0.60 0.00 0.00 178.31 178.35 1pqx h ILE 42 N 0.32 0.59 -0.55 -0.55 1.08 0.51 -3.03 117.51 115.88 1pqx h ILE 42 Ca 0.35 -1.64 -0.01 0.00 -0.39 0.00 0.00 64.86 63.17 1pqx h ILE 42 Cb 0.92 2.14 -0.03 0.00 -3.07 0.00 0.00 36.82 36.79 1pqx h ILE 42 CO -0.09 0.31 0.32 0.78 -0.69 0.00 0.00 178.15 178.77 1pqx h ASN 43 N 0.00 0.66 0.07 1.72 -0.26 -0.23 -1.72 115.58 115.82 1pqx h ASN 43 Ca -0.00 -0.04 0.01 0.00 -0.56 0.00 0.00 56.30 55.71 1pqx h ASN 43 Cb 1.12 -0.17 -0.01 0.00 -1.06 0.00 0.00 38.32 38.20 1pqx h ASN 43 CO 0.04 0.52 -0.10 -0.78 -1.06 0.00 0.00 177.43 176.05 1pqx h ASP 44 N 0.76 -0.27 -0.48 5.81 3.58 -1.40 0.43 116.42 124.85 1pqx h ASP 44 Ca 0.20 0.03 0.10 0.00 0.42 0.00 0.00 57.03 57.78 1pqx h ASP 44 Cb -0.01 0.10 -0.09 0.00 1.72 0.00 0.00 39.33 41.05 1pqx h ASP 44 CO -0.04 -0.15 -0.13 0.40 -2.88 0.00 0.00 179.24 176.45 1pqx h ILE 45 N -0.21 0.51 -0.60 2.25 2.04 -1.41 1.54 117.51 121.62 1pqx h ILE 45 Ca 0.01 0.00 -0.04 0.00 1.00 0.00 0.00 64.86 65.84 1pqx h ILE 45 Cb 0.22 0.51 -0.03 0.00 -0.74 0.00 0.00 36.82 36.78 1pqx h ILE 45 CO -0.05 0.00 0.22 -0.07 0.00 0.00 0.00 178.15 178.25 1pqx h LEU 46 N -0.01 0.82 0.00 1.44 3.38 -1.08 -1.71 115.31 118.15 1pqx h LEU 46 Ca 0.23 -0.12 0.00 0.00 0.09 0.00 0.00 57.88 58.08 1pqx h LEU 46 Cb 0.36 -0.21 0.00 0.00 0.09 0.00 0.00 40.66 40.90 1pqx h LEU 46 CO -0.50 0.75 -0.18 0.29 0.09 0.00 0.00 178.44 178.89 1pqx n LYS 47 N -4.31 0.00 -2.46 1.13 5.02 0.11 -4.78 118.16 112.88 1pqx n LYS 47 Ca 0.05 0.00 -0.43 0.00 -2.02 0.00 0.00 58.31 55.91 1pqx n LYS 47 Cb 0.18 -1.50 -0.02 0.00 -0.02 0.00 0.00 35.03 33.67 1pqx n LYS 47 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1pqx s VAL 48 N -3.00 4.25 0.20 -0.18 1.01 0.50 -4.96 120.40 118.22 1pqx s VAL 48 Ca 0.13 1.45 -0.32 0.00 0.00 0.00 0.00 61.98 63.23 1pqx s VAL 48 Cb 0.18 -4.14 -0.15 0.00 0.00 0.00 0.00 36.38 32.27 1pqx s VAL 48 CO 0.59 -0.36 1.30 -0.62 0.00 0.00 0.00 175.10 176.01 1pqx n GLU 49 N 7.01 1.62 0.00 2.72 1.02 -1.26 -2.20 120.64 129.55 1pqx n GLU 49 Ca 0.14 0.58 0.00 0.00 -0.02 0.00 0.00 57.16 57.86 1pqx n GLU 49 Cb 0.46 -2.16 0.00 0.00 -0.02 0.00 0.00 31.44 29.72 1pqx n GLU 49 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1pqx n GLY 50 N 2.14 1.29 3.78 0.62 0.00 -1.26 -4.89 105.19 106.87 1pqx n GLY 50 Ca 0.13 -0.02 -0.37 0.00 0.00 0.00 0.00 46.02 45.77 1pqx n GLY 50 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1pqx s VAL 51 N -1.62 4.17 -0.21 1.61 1.01 -0.94 -1.18 120.40 123.24 1pqx s VAL 51 Ca 0.00 1.74 -0.13 0.00 0.00 0.00 0.00 61.98 63.60 1pqx s VAL 51 Cb 0.00 -3.94 -0.09 0.00 0.00 0.00 0.00 36.38 32.35 1pqx s VAL 51 CO 0.00 0.09 -0.30 1.17 0.00 0.00 0.00 175.10 176.06 1pqx n LYS 52 N 0.39 0.49 -3.89 2.72 4.81 -0.24 -4.76 118.16 117.67 1pqx n LYS 52 Ca 0.03 0.21 -0.02 0.00 -0.87 0.00 0.00 58.31 57.66 1pqx n LYS 52 Cb 0.50 -1.32 0.02 0.00 0.02 0.00 0.00 35.03 34.24 1pqx n LYS 52 CO 0.00 0.00 0.00 -1.54 1.17 0.00 0.00 177.40 177.03 1pqx s SER 53 N -6.84 -0.00 0.03 3.14 1.04 -1.06 -4.96 113.70 105.06 1pqx s SER 53 Ca -0.31 -0.56 0.01 0.00 0.48 0.00 0.00 55.95 55.56 1pqx s SER 53 Cb 0.10 0.42 -0.02 0.00 0.10 0.00 0.00 66.02 66.63 1pqx s SER 53 CO 0.40 -0.84 -0.05 -0.63 0.98 0.00 0.00 173.24 173.10 1pqx s ILE 54 N -2.19 0.28 -0.21 -1.02 1.01 -0.63 -2.12 121.20 116.33 1pqx s ILE 54 Ca 0.23 -1.09 -0.04 0.00 0.00 0.00 0.00 60.65 59.74 1pqx s ILE 54 Cb -0.02 -0.55 0.07 0.00 0.01 0.00 0.00 42.46 41.97 1pqx s ILE 54 CO 0.04 -0.53 0.08 0.12 0.00 0.00 0.00 174.94 174.65 1pqx s PHE 55 N -1.77 0.50 -0.13 3.97 5.36 -0.58 -1.13 117.98 124.21 1pqx s PHE 55 Ca -0.11 -0.63 -0.15 0.00 -0.96 0.00 0.00 56.93 55.08 1pqx s PHE 55 Cb -0.08 -0.87 -0.05 0.00 -0.34 0.00 0.00 43.02 41.69 1pqx s PHE 55 CO -0.02 -0.61 0.36 -1.58 -1.46 0.00 0.00 175.22 171.91 1pqx s HIS 56 N 2.03 3.52 -0.02 10.12 5.65 0.19 -1.26 115.29 135.52 1pqx s HIS 56 Ca 0.03 0.74 -0.28 0.00 0.25 0.00 0.00 55.06 55.79 1pqx s HIS 56 Cb -0.16 -2.39 0.10 0.00 -1.18 0.00 0.00 32.58 28.95 1pqx s HIS 56 CO -0.15 0.28 0.84 0.54 -0.65 0.00 0.00 174.74 175.61 1pqx s VAL 57 N 0.27 0.00 0.00 0.89 0.11 -1.05 0.34 120.40 120.96 1pqx s VAL 57 Ca 0.20 0.00 0.00 0.00 -2.93 0.00 0.00 61.98 59.25 1pqx s VAL 57 Cb -0.14 -1.00 0.00 0.00 -1.53 0.00 0.00 36.38 33.71 1pqx s VAL 57 CO 0.07 0.00 0.00 0.80 -3.33 0.00 0.00 175.10 172.64 1pqx n MET 58 N 0.06 0.00 -1.42 1.54 1.56 -1.26 -1.72 117.12 115.88 1pqx n MET 58 Ca -0.11 0.00 -0.32 0.00 -0.27 0.00 0.00 57.70 57.00 1pqx n MET 58 Cb 0.61 0.00 0.08 0.00 2.15 0.00 0.00 33.22 36.06 1pqx n MET 58 CO 0.00 0.00 0.00 -0.40 -0.73 0.00 0.00 175.97 174.84 1pqx n ASP 59 N -1.08 6.82 -3.80 6.12 5.68 -1.26 -2.91 116.55 126.12 1pqx n ASP 59 Ca 0.00 -3.77 -0.08 0.00 -0.50 0.00 0.00 54.79 50.44 1pqx n ASP 59 Cb 0.00 -0.85 -0.02 0.00 -1.14 0.00 0.00 41.12 39.10 1pqx n ASP 59 CO 0.00 0.00 0.00 0.72 -1.33 0.00 0.00 177.20 176.59 1pqx s PHE 60 N -3.74 -0.04 -0.02 2.11 -0.12 -0.70 -3.43 117.98 112.04 1pqx s PHE 60 Ca 0.62 -0.41 0.01 0.00 -0.05 0.00 0.00 56.93 57.09 1pqx s PHE 60 Cb 0.49 0.61 0.02 0.00 -0.63 0.00 0.00 43.02 43.51 1pqx s PHE 60 CO 0.01 -1.22 -0.01 0.42 -0.05 0.00 0.00 175.22 174.37 1pqx s ILE 61 N -3.80 0.16 -0.38 -4.49 1.01 -1.01 -2.53 121.20 110.15 1pqx s ILE 61 Ca 0.14 0.03 -0.14 0.00 0.00 0.00 0.00 60.65 60.69 1pqx s ILE 61 Cb -0.05 -0.22 0.01 0.00 0.01 0.00 0.00 42.46 42.21 1pqx s ILE 61 CO 0.08 0.11 0.26 -0.44 0.00 0.00 0.00 174.94 174.95 1pqx s SER 62 N 0.67 6.00 -0.29 3.58 0.01 -0.39 0.11 113.70 123.39 1pqx s SER 62 Ca -0.06 -0.80 -0.10 0.00 1.31 0.00 0.00 55.95 56.30 1pqx s SER 62 Cb -0.09 -2.12 -0.02 0.00 0.21 0.00 0.00 66.02 63.99 1pqx s SER 62 CO -0.01 -0.38 0.15 -0.69 0.41 0.00 0.00 173.24 172.71 1pqx s VAL 63 N 1.66 4.73 -0.06 3.43 1.01 -0.77 -1.53 120.40 128.87 1pqx s VAL 63 Ca 0.05 -0.24 -0.01 0.00 0.00 0.00 0.00 61.98 61.78 1pqx s VAL 63 Cb -0.19 -3.34 -0.03 0.00 0.00 0.00 0.00 36.38 32.82 1pqx s VAL 63 CO 0.09 0.15 0.02 -1.81 0.00 0.00 0.00 175.10 173.56 1pqx s ASP 64 N 1.65 5.37 0.08 3.32 1.11 -0.90 -2.20 116.67 125.09 1pqx s ASP 64 Ca 0.06 0.14 0.00 0.00 0.18 0.00 0.00 52.55 52.92 1pqx s ASP 64 Cb -0.16 -1.51 -0.00 0.00 1.07 0.00 0.00 42.92 42.31 1pqx s ASP 64 CO 0.07 0.34 0.00 2.29 1.18 0.00 0.00 175.17 179.06 1pqx n LYS 65 N 1.81 1.65 -3.61 8.23 2.85 0.11 -1.08 118.16 128.12 1pqx n LYS 65 Ca -0.17 -0.60 -0.36 0.00 -1.05 0.00 0.00 58.31 56.13 1pqx n LYS 65 Cb 0.53 0.19 -0.07 0.00 -0.65 0.00 0.00 35.03 35.03 1pqx n LYS 65 CO 0.00 0.00 0.00 -1.21 -0.05 0.00 0.00 177.40 176.14 1pqx s GLU 66 N -2.29 4.14 0.58 -1.58 2.02 -0.32 -4.54 118.70 116.70 1pqx s GLU 66 Ca 0.01 0.03 0.30 0.00 0.02 0.00 0.00 54.97 55.32 1pqx s GLU 66 Cb 0.00 -3.39 1.43 0.00 0.10 0.00 0.00 34.13 32.27 1pqx s GLU 66 CO 0.00 0.34 1.83 -2.95 0.02 0.00 0.00 175.26 174.50 1pqx h ASN 67 N 6.37 0.00 0.30 -0.19 -1.07 -1.93 0.71 115.58 119.77 1pqx h ASN 67 Ca -0.43 0.00 -0.14 0.00 0.07 0.00 0.00 56.30 55.80 1pqx h ASN 67 Cb 1.17 0.00 -0.01 0.00 -2.07 0.00 0.00 38.32 37.41 1pqx h ASN 67 CO 0.73 0.00 -0.57 -0.78 0.07 0.00 0.00 177.43 176.88 1pqx h ASP 68 N 0.00 0.32 -3.32 6.14 1.82 -1.95 -3.45 116.42 115.98 1pqx h ASP 68 Ca 0.30 -0.17 -0.14 0.00 -0.39 0.00 0.00 57.03 56.63 1pqx h ASP 68 Cb 1.52 -0.09 0.04 0.00 0.68 0.00 0.00 39.33 41.47 1pqx h ASP 68 CO -0.00 0.82 0.08 0.00 -1.61 0.00 0.00 179.24 178.52 1pqx n ALA 69 N -2.48 -0.17 -3.91 -0.78 0.00 0.25 -5.13 120.51 108.29 1pqx n ALA 69 Ca -0.02 -0.56 -0.14 0.00 0.00 0.00 0.00 53.44 52.71 1pqx n ALA 69 Cb 0.60 0.04 -0.04 0.00 0.00 0.00 0.00 19.45 20.05 1pqx n ALA 69 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1pqx n ASN 70 N -3.10 0.54 -0.13 0.00 4.13 -1.26 -4.85 115.26 110.59 1pqx n ASN 70 Ca 0.05 -2.22 -0.26 0.00 1.68 0.00 0.00 54.58 53.83 1pqx n ASN 70 Cb 0.18 0.71 -0.11 0.00 -1.54 0.00 0.00 39.78 39.02 1pqx n ASN 70 CO 0.00 0.00 0.00 0.79 0.28 0.00 0.00 177.26 178.33 1pqx n TRP 71 N -0.45 0.10 0.26 3.10 5.03 -1.26 -3.87 117.44 120.35 1pqx n TRP 71 Ca -0.00 0.04 0.17 0.00 3.03 0.00 0.00 57.50 60.73 1pqx n TRP 71 Cb 0.34 -1.01 0.79 0.00 -1.03 0.00 0.00 31.31 30.40 1pqx n TRP 71 CO 0.00 0.00 0.00 0.93 -0.03 0.00 0.00 177.69 178.59 1pqx h GLU 72 N -0.68 0.00 0.11 -0.99 3.07 -1.99 1.37 114.58 115.47 1pqx h GLU 72 Ca -0.64 0.00 -0.28 0.00 -0.50 0.00 0.00 59.36 57.94 1pqx h GLU 72 Cb 1.69 0.00 -0.00 0.00 -0.84 0.00 0.00 28.75 29.60 1pqx h GLU 72 CO -0.30 0.00 -1.42 0.00 -1.40 0.00 0.00 179.01 175.88 1pqx h THR 73 N 0.00 1.01 0.14 1.13 1.03 -2.00 -3.38 112.91 110.83 1pqx h THR 73 Ca 0.06 -2.39 -0.29 0.00 -0.01 0.00 0.00 66.41 63.78 1pqx h THR 73 Cb 0.79 2.69 0.02 0.00 -1.07 0.00 0.00 68.15 70.58 1pqx h THR 73 CO -0.00 0.70 -1.25 0.58 -0.01 0.00 0.00 175.52 175.53 1pqx h VAL 74 N -0.31 1.37 -0.33 0.00 2.07 -1.11 -3.37 116.25 114.57 1pqx h VAL 74 Ca -0.31 -2.70 0.06 0.00 0.82 0.00 0.00 66.70 64.57 1pqx h VAL 74 Cb 1.75 2.81 -0.08 0.00 -1.52 0.00 0.00 31.29 34.25 1pqx h VAL 74 CO 0.05 0.80 -0.45 -0.07 0.02 0.00 0.00 177.57 177.92 1pqx h LEU 75 N 0.18 -1.48 -1.78 2.57 4.07 0.15 0.02 115.31 119.05 1pqx h LEU 75 Ca -0.17 0.21 0.43 0.00 0.08 0.00 0.00 57.88 58.43 1pqx h LEU 75 Cb 1.94 0.63 -0.08 0.00 1.08 0.00 0.00 40.66 44.22 1pqx h LEU 75 CO 0.23 -0.39 1.00 -0.65 -1.08 0.00 0.00 178.44 177.54 1pqx h PRO 76 N -0.39 0.06 0.21 1.13 0.10 -1.74 0.48 132.00 131.86 1pqx h PRO 76 Ca 0.11 -0.00 -0.31 0.00 0.10 0.00 0.00 66.00 65.90 1pqx h PRO 76 Cb 0.60 -0.01 0.03 0.00 0.10 0.00 0.00 31.00 31.71 1pqx h PRO 76 CO -0.53 0.04 -1.42 0.87 0.10 0.00 0.00 178.00 177.07 1pqx h LYS 77 N 0.07 0.44 -0.47 1.05 6.56 -1.25 -3.29 116.57 119.68 1pqx h LYS 77 Ca 0.74 -0.75 -0.00 0.00 -1.06 0.00 0.00 60.65 59.58 1pqx h LYS 77 Cb 2.71 0.28 -0.02 0.00 -0.57 0.00 0.00 32.23 34.63 1pqx h LYS 77 CO -0.15 1.36 0.29 0.28 -2.06 0.00 0.00 179.45 179.18 1pqx h VAL 78 N -0.00 1.14 -0.94 0.50 2.07 0.10 -2.45 116.25 116.67 1pqx h VAL 78 Ca -0.26 -0.31 0.13 0.00 0.82 0.00 0.00 66.70 67.08 1pqx h VAL 78 Cb 2.02 0.49 -0.09 0.00 -1.52 0.00 0.00 31.29 32.20 1pqx h VAL 78 CO 0.21 0.14 0.56 -0.08 0.02 0.00 0.00 177.57 178.42 1pqx h GLU 79 N 0.63 0.83 -0.63 1.57 4.81 -1.08 0.34 114.58 121.05 1pqx h GLU 79 Ca 0.17 -0.05 0.13 0.00 -0.13 0.00 0.00 59.36 59.48 1pqx h GLU 79 Cb -0.02 -0.19 -0.04 0.00 0.63 0.00 0.00 28.75 29.13 1pqx h GLU 79 CO -0.03 0.55 0.43 0.00 -0.73 0.00 0.00 179.01 179.22 1pqx h ALA 80 N 1.54 2.17 0.23 2.92 0.00 -1.50 -2.27 119.26 122.35 1pqx h ALA 80 Ca 0.48 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.38 1pqx h ALA 80 Cb 0.56 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.30 1pqx h ALA 80 CO -0.30 -0.33 -0.17 0.28 0.00 0.00 0.00 179.25 178.73 1pqx h VAL 81 N 0.30 0.00 -0.14 0.00 2.07 -0.91 -2.55 116.25 115.02 1pqx h VAL 81 Ca 0.30 0.00 -0.06 0.00 0.82 0.00 0.00 66.70 67.76 1pqx h VAL 81 Cb 0.76 0.00 -0.04 0.00 -1.52 0.00 0.00 31.29 30.49 1pqx h VAL 81 CO -0.07 0.00 0.08 0.49 0.02 0.00 0.00 177.57 178.09 1pqx n PHE 82 N -3.32 0.46 -3.12 1.57 3.01 -1.13 -4.38 117.46 110.55 1pqx n PHE 82 Ca -0.05 -0.55 0.00 0.00 1.01 0.00 0.00 57.45 57.86 1pqx n PHE 82 Cb 0.17 -0.31 -0.01 0.00 -0.01 0.00 0.00 39.48 39.32 1pqx n PHE 82 CO 0.00 0.00 0.00 -2.00 1.01 0.00 0.00 176.76 175.77 1pqx s GLU 83 N -0.75 0.86 0.00 -1.08 2.56 -0.87 -4.87 118.70 114.55 1pqx s GLU 83 Ca 0.09 -0.41 0.00 0.00 0.00 0.00 0.00 54.97 54.65 1pqx s GLU 83 Cb 0.08 0.07 0.00 0.00 2.00 0.00 0.00 34.13 36.28 1pqx s GLU 83 CO 0.02 -1.20 0.46 1.47 -0.56 0.00 0.00 175.26 175.45 1pqx n LEU 84 N 4.13 -0.13 -0.26 2.70 -0.00 -1.23 -4.35 117.00 117.86 1pqx n LEU 84 Ca 0.12 -0.92 0.00 0.00 -0.00 0.00 0.00 56.01 55.21 1pqx n LEU 84 Cb 0.57 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.99 1pqx n LEU 84 CO 0.00 0.96 0.00 1.21 -0.00 0.00 0.00 177.39 179.56 1pqx n GLU 85 N 0.00 0.00 -3.79 1.47 4.07 -1.26 -5.01 120.64 116.12 1pqx n GLU 85 Ca -0.04 0.26 -0.37 0.00 -0.06 0.00 0.00 57.16 56.96 1pqx n GLU 85 Cb 0.43 0.00 -0.13 0.00 -0.06 0.00 0.00 31.44 31.68 1pqx n GLU 85 CO 0.00 0.00 0.00 -1.58 -0.06 0.00 0.00 177.13 175.49 1pqx s HIS 86 N -0.31 3.13 0.33 4.31 5.65 -1.26 -5.07 115.29 122.08 1pqx s HIS 86 Ca 0.00 -1.02 -0.05 0.00 0.25 0.00 0.00 55.06 54.23 1pqx s HIS 86 Cb 0.00 -2.23 0.02 0.00 -1.18 0.00 0.00 32.58 29.19 1pqx s HIS 86 CO 0.00 -0.58 0.53 0.72 -0.65 0.00 0.00 174.74 174.75 1pqx n HIS 87 N 4.84 -1.63 -3.46 3.88 8.25 -1.26 -5.10 115.22 120.74 1pqx n HIS 87 Ca -0.15 -2.01 -0.27 0.00 -0.26 0.00 0.00 57.72 55.03 1pqx n HIS 87 Cb 0.48 0.61 -0.08 0.00 1.12 0.00 0.00 29.99 32.11 1pqx n HIS 87 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 1pqx n HIS 88 N -0.52 3.30 -1.72 4.41 -0.00 -1.26 -5.07 115.22 114.36 1pqx n HIS 88 Ca -0.02 -4.13 -0.61 0.00 0.46 0.00 0.00 57.72 53.43 1pqx n HIS 88 Cb 0.54 -0.55 -0.08 0.00 -0.12 0.00 0.00 29.99 29.78 1pqx n HIS 88 CO 0.00 0.00 0.00 0.72 0.46 0.00 0.00 176.34 177.52 1pqx n HIS 89 N 1.03 1.95 0.00 1.57 -0.00 -1.26 -4.63 115.22 113.87 1pqx n HIS 89 Ca 0.28 0.73 0.00 0.00 -0.00 0.00 0.00 57.72 58.73 1pqx n HIS 89 Cb 0.41 -2.39 0.00 0.00 -0.00 0.00 0.00 29.99 28.02 1pqx n HIS 89 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 1pqx n HIS 90 N 4.91 0.00 -0.58 4.41 -0.00 -1.26 -5.34 115.22 117.36 1pqx n HIS 90 Ca 0.28 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 58.00 1pqx n HIS 90 Cb 0.07 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 30.06 1pqx n HIS 90 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92