#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 1.05 -2.60 0.03 2.85 -1.26 -4.90 118.16 113.33 1pqx n LYS 2 Ca 0.00 -2.64 -0.04 0.00 -1.05 0.00 0.00 58.31 54.58 1pqx n LYS 2 Cb 0.00 -1.16 -0.04 0.00 -0.65 0.00 0.00 35.03 33.19 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 0.12-11.62 0.19 0.58 5.41 -1.25 -4.96 119.36 107.83 1pqx n ILE 3 Ca 0.12 2.54 0.09 0.00 1.00 0.00 0.00 62.75 66.51 1pqx n ILE 3 Cb 0.73 -5.99 -0.14 0.00 -0.71 0.00 0.00 39.64 33.53 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 1.84 0.00 -3.39 1.39 2.08 0.07 -4.94 119.36 116.40 1pqx n ILE 4 Ca -0.31 -0.35 0.02 0.00 0.56 0.00 0.00 62.75 62.66 1pqx n ILE 4 Cb 0.48 0.28 -0.04 0.00 -0.75 0.00 0.00 39.64 39.62 1pqx n ILE 4 CO 0.00 0.00 0.00 -0.55 0.56 0.00 0.00 176.55 176.56 1pqx s SER 5 N -3.85 -0.71 0.25 4.38 0.15 -1.26 -4.99 113.70 107.68 1pqx s SER 5 Ca -0.04 0.87 -0.04 0.00 0.70 0.00 0.00 55.95 57.44 1pqx s SER 5 Cb 0.12 1.77 -0.05 0.00 -1.71 0.00 0.00 66.02 66.15 1pqx s SER 5 CO 0.78 -0.14 0.49 -0.63 1.20 0.00 0.00 173.24 174.94 1pqx s ILE 6 N 2.61 5.09 0.52 6.45 -1.09 -1.26 -1.75 121.20 131.77 1pqx s ILE 6 Ca -0.01 -0.09 0.00 0.00 -2.23 0.00 0.00 60.65 58.32 1pqx s ILE 6 Cb -0.08 -3.73 0.00 0.00 -1.58 0.00 0.00 42.46 37.07 1pqx s ILE 6 CO -0.17 -0.25 0.00 -0.24 -1.23 0.00 0.00 174.94 173.05 1pqx n SER 7 N -0.78 -8.41 0.00 3.58 2.88 -0.64 -4.89 113.62 105.36 1pqx n SER 7 Ca -0.03 1.25 0.00 0.00 -1.33 0.00 0.00 58.87 58.76 1pqx n SER 7 Cb 0.54 -4.68 0.00 0.00 -0.75 0.00 0.00 64.21 59.32 1pqx n SER 7 CO 0.00 0.00 0.00 1.21 -1.23 0.00 0.00 175.04 175.02 1pqx n GLU 8 N -1.00 0.00 -4.17 -1.46 0.00 -1.26 -4.77 120.64 107.98 1pqx n GLU 8 Ca 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 57.16 56.82 1pqx n GLU 8 Cb 0.03 0.00 -0.10 0.00 0.00 0.00 0.00 31.44 31.37 1pqx n GLU 8 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.13 178.12 1pqx s THR 9 N 0.00 4.48 -1.86 6.31 2.01 -1.26 -4.97 115.64 120.35 1pqx s THR 9 Ca 0.00 -0.15 0.00 0.00 0.31 0.00 0.00 61.69 61.85 1pqx s THR 9 Cb 0.00 -2.99 0.00 0.00 0.01 0.00 0.00 72.50 69.52 1pqx s THR 9 CO 0.00 0.49 0.30 -0.81 -0.69 0.00 0.00 174.62 173.92 1pqx n PRO 10 N 3.31 0.00 -2.56 4.92 -0.04 -1.26 -4.65 135.00 134.72 1pqx n PRO 10 Ca -0.17 0.00 -0.24 0.00 -0.04 0.00 0.00 63.50 63.05 1pqx n PRO 10 Cb 0.53 -1.32 0.12 0.00 -0.04 0.00 0.00 33.50 32.78 1pqx n PRO 10 CO 0.00 0.00 0.00 1.21 -0.04 0.00 0.00 175.50 176.67 1pqx s ASN 11 N -1.91 4.14 0.00 3.54 2.47 -1.26 -5.04 114.94 116.88 1pqx s ASN 11 Ca 0.00 -0.40 0.00 0.00 0.42 0.00 0.00 52.86 52.88 1pqx s ASN 11 Cb 0.00 0.12 0.00 0.00 -1.45 0.00 0.00 41.25 39.92 1pqx s ASN 11 CO 0.00 -2.01 0.00 0.00 -3.72 0.00 0.00 177.10 171.37 1pqx n HIS 12 N -2.95 0.00 0.43 0.43 1.44 -1.26 -4.80 115.22 108.51 1pqx n HIS 12 Ca 0.16 0.00 0.12 0.00 -2.01 0.00 0.00 57.72 55.99 1pqx n HIS 12 Cb 0.61 0.00 0.20 0.00 0.12 0.00 0.00 29.99 30.91 1pqx n HIS 12 CO 0.00 0.00 0.00 -0.91 -2.81 0.00 0.00 176.34 172.62 1pqx h ASN 13 N 0.00 0.00 -3.36 4.39 4.21 -1.93 -3.45 115.58 115.44 1pqx h ASN 13 Ca 0.00 -0.08 -0.13 0.00 1.21 0.00 0.00 56.30 57.30 1pqx h ASN 13 Cb 0.33 0.00 -0.27 0.00 -1.12 0.00 0.00 38.32 37.26 1pqx h ASN 13 CO 0.00 0.04 -0.32 0.28 -1.29 0.00 0.00 177.43 176.14 1pqx s THR 14 N -3.20 -0.02 0.18 2.81 -1.32 -1.26 0.11 115.64 112.95 1pqx s THR 14 Ca 0.06 0.08 0.03 0.00 -1.21 0.00 0.00 61.69 60.66 1pqx s THR 14 Cb 0.11 -0.56 -0.03 0.00 -1.51 0.00 0.00 72.50 70.50 1pqx s THR 14 CO 0.69 0.03 0.31 -0.04 -2.21 0.00 0.00 174.62 173.41 1pqx s MET 15 N 1.15 3.44 -0.26 7.08 -1.94 -0.90 -4.83 119.30 123.04 1pqx s MET 15 Ca -0.08 -0.66 -0.14 0.00 -1.71 0.00 0.00 55.69 53.10 1pqx s MET 15 Cb -0.08 -2.93 -0.04 0.00 2.01 0.00 0.00 34.83 33.79 1pqx s MET 15 CO -0.10 0.49 0.32 0.21 -0.01 0.00 0.00 175.02 175.93 1pqx s LYS 16 N -3.52 4.02 -0.41 2.03 2.36 -1.26 -2.08 119.74 120.88 1pqx s LYS 16 Ca 0.34 -0.05 -0.17 0.00 -2.55 0.00 0.00 55.97 53.55 1pqx s LYS 16 Cb -0.10 -3.64 0.02 0.00 -1.05 0.00 0.00 37.83 33.06 1pqx s LYS 16 CO 0.29 -0.22 0.40 0.42 1.55 0.00 0.00 175.35 177.79 1pqx s ILE 17 N 1.88 5.13 0.14 5.43 1.01 0.12 -1.62 121.20 133.31 1pqx s ILE 17 Ca 0.13 -0.40 -0.24 0.00 0.00 0.00 0.00 60.65 60.14 1pqx s ILE 17 Cb -0.16 -4.00 -0.08 0.00 0.01 0.00 0.00 42.46 38.24 1pqx s ILE 17 CO 0.10 -0.38 0.73 -0.89 0.00 0.00 0.00 174.94 174.50 1pqx s THR 18 N 2.02 4.45 0.13 2.92 2.01 -0.72 -2.15 115.64 124.30 1pqx s THR 18 Ca 0.10 1.60 0.08 0.00 0.31 0.00 0.00 61.69 63.78 1pqx s THR 18 Cb -0.17 -4.09 -0.04 0.00 0.01 0.00 0.00 72.50 68.21 1pqx s THR 18 CO 0.13 0.53 -0.11 -0.76 -0.69 0.00 0.00 174.62 173.72 1pqx s LEU 19 N -1.12 2.99 0.00 4.42 1.43 -1.24 -0.75 118.68 124.40 1pqx s LEU 19 Ca 0.34 -0.46 0.11 0.00 -1.03 0.00 0.00 54.13 53.10 1pqx s LEU 19 Cb -0.22 -1.75 0.64 0.00 0.03 0.00 0.00 46.19 44.88 1pqx s LEU 19 CO 0.25 0.15 1.18 -0.24 0.23 0.00 0.00 176.35 177.92 1pqx n SER 20 N 0.51 0.00 -4.92 2.29 2.88 -1.26 -4.70 113.62 108.42 1pqx n SER 20 Ca -0.13 -0.17 -0.27 0.00 -1.33 0.00 0.00 58.87 56.98 1pqx n SER 20 Cb 0.53 -0.11 -0.01 0.00 -0.75 0.00 0.00 64.21 63.87 1pqx n SER 20 CO 0.00 0.00 0.00 -0.70 -1.23 0.00 0.00 175.04 173.11 1pqx s GLU 21 N -2.22 3.56 0.00 -1.46 2.56 -1.26 -4.79 118.70 115.09 1pqx s GLU 21 Ca 0.15 -0.01 0.00 0.00 0.00 0.00 0.00 54.97 55.10 1pqx s GLU 21 Cb 0.08 -2.54 0.00 0.00 2.00 0.00 0.00 34.13 33.67 1pqx s GLU 21 CO 0.15 0.03 0.00 0.43 -0.56 0.00 0.00 175.26 175.30 1pqx n SER 22 N -1.72 0.00 0.00 -1.70 7.64 -1.26 -4.94 113.62 111.64 1pqx n SER 22 Ca -0.02 -0.20 0.00 0.00 1.01 0.00 0.00 58.87 59.66 1pqx n SER 22 Cb 0.55 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.75 1pqx n SER 22 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 1pqx n ARG 23 N 0.00 0.00 0.00 1.43 1.74 -1.26 -4.37 116.66 114.20 1pqx n ARG 23 Ca 0.00 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.08 1pqx n ARG 23 Cb 0.00 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.44 1pqx n ARG 23 CO 0.00 0.00 0.00 -1.91 -1.52 0.00 0.00 177.63 174.20 1pqx n GLU 24 N 9.96 0.00 0.00 5.56 2.13 -1.26 -4.48 120.64 132.56 1pqx n GLU 24 Ca 0.00 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.82 1pqx n GLU 24 Cb 0.00 0.00 0.00 0.00 0.27 0.00 0.00 31.44 31.71 1pqx n GLU 24 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1pqx n GLY 25 N 0.00 0.44 2.16 8.31 0.00 -1.26 -4.87 105.19 109.96 1pqx n GLY 25 Ca 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.89 1pqx n GLY 25 CO 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 173.32 173.19 1pqx n MET 26 N 0.00 -1.57 0.00 1.61 1.56 -1.26 -3.35 117.12 114.11 1pqx n MET 26 Ca 0.00 0.75 0.00 0.00 -0.27 0.00 0.00 57.70 58.18 1pqx n MET 26 Cb 0.00 -5.11 0.00 0.00 2.15 0.00 0.00 33.22 30.26 1pqx n MET 26 CO 0.00 0.00 0.00 0.25 -0.73 0.00 0.00 175.97 175.49 1pqx n THR 27 N -2.40 0.00 -3.67 1.12 -2.24 -1.26 -4.79 114.28 101.05 1pqx n THR 27 Ca -0.14 0.00 -0.11 0.00 -2.27 0.00 0.00 64.05 61.53 1pqx n THR 27 Cb 0.50 0.00 -0.08 0.00 -2.10 0.00 0.00 70.33 68.65 1pqx n THR 27 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 1pqx s SER 28 N -4.00 -0.70 -0.16 3.42 1.04 -1.26 -3.21 113.70 108.82 1pqx s SER 28 Ca 0.00 1.25 -0.24 0.00 0.48 0.00 0.00 55.95 57.44 1pqx s SER 28 Cb 0.00 1.19 0.06 0.00 0.10 0.00 0.00 66.02 67.37 1pqx s SER 28 CO 0.00 -0.22 0.61 -1.81 0.98 0.00 0.00 173.24 172.81 1pqx s ASP 29 N 0.91 -0.61 -0.26 7.02 1.01 0.27 -4.96 116.67 120.06 1pqx s ASP 29 Ca -0.05 0.99 -0.10 0.00 0.71 0.00 0.00 52.55 54.11 1pqx s ASP 29 Cb -0.05 0.97 -0.04 0.00 1.01 0.00 0.00 42.92 44.81 1pqx s ASP 29 CO -0.08 -0.35 0.14 -0.89 0.21 0.00 0.00 175.17 174.20 1pqx s THR 30 N -0.27 4.99 -0.31 -1.27 2.01 -1.26 -0.72 115.64 118.81 1pqx s THR 30 Ca -0.05 0.06 -0.08 0.00 0.31 0.00 0.00 61.69 61.94 1pqx s THR 30 Cb -0.03 -3.35 0.01 0.00 0.01 0.00 0.00 72.50 69.14 1pqx s THR 30 CO 0.04 0.31 0.11 -0.31 -0.69 0.00 0.00 174.62 174.07 1pqx s TYR 31 N 1.50 3.17 0.00 4.92 2.02 -0.84 -4.88 117.35 123.23 1pqx s TYR 31 Ca 0.07 -0.90 0.00 0.00 -0.37 0.00 0.00 57.07 55.87 1pqx s TYR 31 Cb -0.15 -2.29 0.00 0.00 -0.40 0.00 0.00 41.96 39.12 1pqx s TYR 31 CO 0.07 -0.56 0.26 0.25 -1.57 0.00 0.00 175.55 174.01 1pqx n THR 32 N 4.90 0.06 -2.03 -0.71 -2.24 -1.26 -2.47 114.28 110.53 1pqx n THR 32 Ca -0.14 -0.21 -0.03 0.00 -2.27 0.00 0.00 64.05 61.40 1pqx n THR 32 Cb 0.48 1.51 -0.03 0.00 -2.10 0.00 0.00 70.33 70.18 1pqx n THR 32 CO 0.00 0.00 0.00 2.29 -0.57 0.00 0.00 175.07 176.79 1pqx n LYS 33 N -0.03 0.00 -0.82 -0.78 2.85 -1.26 -5.07 118.16 113.05 1pqx n LYS 33 Ca 0.00 -0.70 0.10 0.00 -1.05 0.00 0.00 58.31 56.66 1pqx n LYS 33 Cb 0.21 0.24 -0.03 0.00 -0.65 0.00 0.00 35.03 34.79 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 0.03 0.00 -2.71 0.58 0.31 -1.26 -4.97 118.33 110.32 1pqx n VAL 34 Ca -0.14 0.07 -0.03 0.00 -0.01 0.00 0.00 64.34 64.23 1pqx n VAL 34 Cb 0.66 -0.33 -0.02 0.00 -0.91 0.00 0.00 33.84 33.24 1pqx n VAL 34 CO 0.00 0.00 0.00 0.47 -1.32 0.00 0.00 176.83 175.98 1pqx n ASP 35 N -4.34 -4.51 0.00 4.52 8.00 -1.26 -4.98 116.55 113.98 1pqx n ASP 35 Ca -0.00 1.34 0.00 0.00 0.71 0.00 0.00 54.79 56.83 1pqx n ASP 35 Cb 0.59 -4.98 0.00 0.00 -0.02 0.00 0.00 41.12 36.71 1pqx n ASP 35 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1pqx n ASP 36 N 1.27 0.00 0.00 -2.24 -0.08 -1.26 -5.01 116.55 109.24 1pqx n ASP 36 Ca -0.19 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.09 1pqx n ASP 36 Cb 0.32 0.10 0.00 0.00 2.34 0.00 0.00 41.12 43.89 1pqx n ASP 36 CO 0.00 0.00 0.00 -0.24 0.12 0.00 0.00 177.20 177.08 1pqx n SER 37 N -1.51 0.00 -4.50 1.67 2.88 -1.26 -5.15 113.62 105.75 1pqx n SER 37 Ca 0.00 0.00 -0.40 0.00 -1.33 0.00 0.00 58.87 57.14 1pqx n SER 37 Cb 0.00 0.00 0.03 0.00 -0.75 0.00 0.00 64.21 63.49 1pqx n SER 37 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1pqx n GLN 38 N 0.00 0.69 -1.71 -1.46 0.00 -1.26 -4.86 117.38 108.77 1pqx n GLN 38 Ca 0.00 0.26 -0.42 0.00 0.00 0.00 0.00 57.00 56.84 1pqx n GLN 38 Cb 0.00 -1.74 0.00 0.00 0.00 0.00 0.00 30.24 28.50 1pqx n GLN 38 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.06 176.71 1pqx n PRO 39 N 0.08 2.11 -0.31 2.61 -0.04 -1.26 -4.81 135.00 133.38 1pqx n PRO 39 Ca 0.11 0.75 0.13 0.00 -0.04 0.00 0.00 63.50 64.45 1pqx n PRO 39 Cb 0.44 -2.40 0.31 0.00 -0.04 0.00 0.00 33.50 31.80 1pqx n PRO 39 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1pqx h ALA 40 N 2.38 1.44 -0.88 0.55 0.00 -2.01 0.76 119.26 121.50 1pqx h ALA 40 Ca -0.48 0.16 0.14 0.00 0.00 0.00 0.00 54.91 54.74 1pqx h ALA 40 Cb 1.28 0.15 -0.07 0.00 0.00 0.00 0.00 17.79 19.16 1pqx h ALA 40 CO 0.61 -0.35 0.57 0.74 0.00 0.00 0.00 179.25 180.82 1pqx h PHE 41 N 0.39 0.81 0.00 0.00 0.04 -1.93 0.26 116.94 116.51 1pqx h PHE 41 Ca 0.56 0.02 -0.06 0.00 2.80 0.00 0.00 57.97 61.30 1pqx h PHE 41 Cb 1.08 -0.25 -0.01 0.00 2.20 0.00 0.00 35.95 38.96 1pqx h PHE 41 CO -0.14 0.30 -0.29 0.82 -0.60 0.00 0.00 178.31 178.40 1pqx h ILE 42 N 0.69 0.70 -0.90 -0.55 1.08 0.20 -2.84 117.51 115.89 1pqx h ILE 42 Ca 0.44 -1.29 0.00 0.00 -0.39 0.00 0.00 64.86 63.63 1pqx h ILE 42 Cb 0.71 1.83 -0.04 0.00 -3.07 0.00 0.00 36.82 36.25 1pqx h ILE 42 CO -0.20 0.28 0.57 0.78 -0.69 0.00 0.00 178.15 178.90 1pqx h ASN 43 N 0.00 1.06 -0.66 1.72 -0.26 0.01 -1.55 115.58 115.90 1pqx h ASN 43 Ca -0.00 -0.05 0.08 0.00 -0.56 0.00 0.00 56.30 55.77 1pqx h ASN 43 Cb 0.81 -0.27 -0.06 0.00 -1.06 0.00 0.00 38.32 37.74 1pqx h ASN 43 CO 0.04 0.79 0.33 -0.78 -1.06 0.00 0.00 177.43 176.75 1pqx h ASP 44 N 1.23 0.44 0.60 5.81 1.82 -1.39 -2.29 116.42 122.65 1pqx h ASP 44 Ca 0.33 0.05 -0.03 0.00 -0.39 0.00 0.00 57.03 56.99 1pqx h ASP 44 Cb -0.10 -0.03 -0.00 0.00 0.68 0.00 0.00 39.33 39.88 1pqx h ASP 44 CO -0.07 0.27 -0.36 0.40 -1.61 0.00 0.00 179.24 177.87 1pqx h ILE 45 N 0.59 0.00 -1.31 2.25 2.04 -1.36 -2.07 117.51 117.65 1pqx h ILE 45 Ca 0.31 0.00 0.42 0.00 1.00 0.00 0.00 64.86 66.59 1pqx h ILE 45 Cb 0.29 0.00 -0.12 0.00 -0.74 0.00 0.00 36.82 36.25 1pqx h ILE 45 CO -0.23 0.00 0.85 -0.07 0.00 0.00 0.00 178.15 178.70 1pqx h LEU 46 N -0.90 0.25 0.00 1.44 3.38 -1.17 1.50 115.31 119.81 1pqx h LEU 46 Ca -0.08 0.12 0.00 0.00 0.09 0.00 0.00 57.88 58.01 1pqx h LEU 46 Cb 0.72 0.10 0.00 0.00 0.09 0.00 0.00 40.66 41.57 1pqx h LEU 46 CO 0.09 -0.13 -0.12 0.29 0.09 0.00 0.00 178.44 178.65 1pqx n LYS 47 N -4.63 0.21 -2.52 1.13 5.02 -0.88 -4.79 118.16 111.70 1pqx n LYS 47 Ca 0.35 0.15 -0.43 0.00 -2.02 0.00 0.00 58.31 56.37 1pqx n LYS 47 Cb 1.38 -1.72 -0.02 0.00 -0.02 0.00 0.00 35.03 34.64 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 -3.09 4.43 0.43 -0.18 1.01 0.51 -4.99 120.40 118.53 1pqx s VAL 48 Ca 0.10 1.72 -0.24 0.00 0.00 0.00 0.00 61.98 63.56 1pqx s VAL 48 Cb 0.14 -4.15 -0.10 0.00 0.00 0.00 0.00 36.38 32.27 1pqx s VAL 48 CO 0.61 -0.20 1.11 -1.84 0.00 0.00 0.00 175.10 174.78 1pqx n GLU 49 N 6.57 1.53 -0.46 2.72 0.28 -1.26 -1.97 120.64 128.05 1pqx n GLU 49 Ca 0.13 0.55 0.00 0.00 -0.16 0.00 0.00 57.16 57.68 1pqx n GLU 49 Cb 0.45 -2.18 0.00 0.00 1.43 0.00 0.00 31.44 31.14 1pqx n GLU 49 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 1pqx n GLY 50 N 1.05 0.78 0.20 -1.84 0.00 -1.26 -4.91 105.19 99.21 1pqx n GLY 50 Ca 0.09 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.23 1pqx n GLY 50 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 1pqx h VAL 51 N 0.00 0.00 0.00 1.61 2.07 -1.62 -2.45 116.25 115.85 1pqx h VAL 51 Ca 0.00 -0.93 0.00 0.00 0.82 0.00 0.00 66.70 66.59 1pqx h VAL 51 Cb 0.00 1.91 0.00 0.00 -1.52 0.00 0.00 31.29 31.68 1pqx h VAL 51 CO 0.00 0.00 0.00 1.17 0.02 0.00 0.00 177.57 178.76 1pqx n LYS 52 N -2.97 0.00 -3.79 1.57 4.81 -1.22 -4.15 118.16 112.42 1pqx n LYS 52 Ca 0.04 0.00 0.01 0.00 -0.87 0.00 0.00 58.31 57.49 1pqx n LYS 52 Cb 0.52 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.57 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 0.00 -0.03 0.03 3.14 1.04 -1.16 -5.00 113.70 111.72 1pqx s SER 53 Ca 0.00 -0.24 0.02 0.00 0.48 0.00 0.00 55.95 56.22 1pqx s SER 53 Cb 0.00 0.21 -0.02 0.00 0.10 0.00 0.00 66.02 66.31 1pqx s SER 53 CO 0.00 -0.41 -0.08 -0.63 0.98 0.00 0.00 173.24 173.10 1pqx s ILE 54 N -2.30 0.55 -0.21 -1.02 1.01 -1.03 -1.39 121.20 116.81 1pqx s ILE 54 Ca 0.20 -0.85 -0.03 0.00 0.00 0.00 0.00 60.65 59.98 1pqx s ILE 54 Cb 0.02 -0.57 0.06 0.00 0.01 0.00 0.00 42.46 41.98 1pqx s ILE 54 CO -0.01 -0.22 0.05 0.12 0.00 0.00 0.00 174.94 174.87 1pqx s PHE 55 N -1.01 0.98 -0.15 3.97 5.36 0.03 -2.00 117.98 125.18 1pqx s PHE 55 Ca -0.06 -0.89 -0.16 0.00 -0.96 0.00 0.00 56.93 54.86 1pqx s PHE 55 Cb -0.08 -1.05 -0.04 0.00 -0.34 0.00 0.00 43.02 41.51 1pqx s PHE 55 CO 0.00 -0.63 0.40 -1.58 -1.46 0.00 0.00 175.22 171.95 1pqx s HIS 56 N 1.87 3.47 -0.12 10.12 5.65 0.10 -0.57 115.29 135.82 1pqx s HIS 56 Ca 0.01 0.74 -0.30 0.00 0.25 0.00 0.00 55.06 55.76 1pqx s HIS 56 Cb -0.17 -2.47 0.09 0.00 -1.18 0.00 0.00 32.58 28.85 1pqx s HIS 56 CO -0.11 0.17 0.79 0.54 -0.65 0.00 0.00 174.74 175.49 1pqx s VAL 57 N 0.66 0.00 0.00 0.89 0.11 -1.05 -0.56 120.40 120.45 1pqx s VAL 57 Ca 0.21 0.00 0.00 0.00 -2.93 0.00 0.00 61.98 59.26 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 1.15 0.00 -1.35 1.54 1.56 -1.20 -2.22 117.12 116.61 1pqx n MET 58 Ca -0.16 0.00 -0.30 0.00 -0.27 0.00 0.00 57.70 56.98 1pqx n MET 58 Cb 0.57 0.00 0.04 0.00 2.15 0.00 0.00 33.22 35.98 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 -2.37 7.17 -3.52 6.12 5.75 -1.25 -4.08 116.55 124.37 1pqx n ASP 59 Ca 0.00 -3.52 -0.06 0.00 -0.01 0.00 0.00 54.79 51.20 1pqx n ASP 59 Cb 0.00 -1.06 -0.00 0.00 -1.03 0.00 0.00 41.12 39.03 1pqx n ASP 59 CO 0.00 0.00 0.00 0.72 -0.11 0.00 0.00 177.20 177.81 1pqx s PHE 60 N -3.03 -0.05 -0.02 2.11 -0.12 -0.94 -3.62 117.98 112.31 1pqx s PHE 60 Ca 0.53 -0.40 0.01 0.00 -0.05 0.00 0.00 56.93 57.01 1pqx s PHE 60 Cb 0.41 0.72 0.02 0.00 -0.63 0.00 0.00 43.02 43.53 1pqx s PHE 60 CO -0.12 -1.13 -0.01 0.42 -0.05 0.00 0.00 175.22 174.34 1pqx s ILE 61 N -3.02 0.17 -0.42 -4.49 1.01 -0.91 -2.53 121.20 111.02 1pqx s ILE 61 Ca 0.14 0.03 -0.15 0.00 0.00 0.00 0.00 60.65 60.68 1pqx s ILE 61 Cb -0.04 -0.23 0.03 0.00 0.01 0.00 0.00 42.46 42.23 1pqx s ILE 61 CO 0.06 0.12 0.31 -0.55 0.00 0.00 0.00 174.94 174.87 1pqx s SER 62 N 0.69 6.07 -0.41 3.58 0.15 0.26 -0.70 113.70 123.35 1pqx s SER 62 Ca -0.07 -1.00 -0.15 0.00 0.70 0.00 0.00 55.95 55.44 1pqx s SER 62 Cb -0.10 -2.15 0.02 0.00 -1.71 0.00 0.00 66.02 62.08 1pqx s SER 62 CO -0.01 -0.48 0.30 -0.69 1.20 0.00 0.00 173.24 173.56 1pqx s VAL 63 N 1.66 5.26 0.19 4.45 1.01 -0.88 -0.79 120.40 131.29 1pqx s VAL 63 Ca 0.04 -0.64 -0.14 0.00 0.00 0.00 0.00 61.98 61.24 1pqx s VAL 63 Cb -0.20 -3.92 -0.07 0.00 0.00 0.00 0.00 36.38 32.18 1pqx s VAL 63 CO 0.09 -0.30 0.59 -1.81 0.00 0.00 0.00 175.10 173.67 1pqx s ASP 64 N 1.68 6.80 0.43 3.32 1.11 -0.49 -2.12 116.67 127.41 1pqx s ASP 64 Ca 0.05 1.10 0.06 0.00 0.18 0.00 0.00 52.55 53.94 1pqx s ASP 64 Cb -0.19 -2.30 -0.07 0.00 1.07 0.00 0.00 42.92 41.44 1pqx s ASP 64 CO 0.10 0.03 0.01 -1.59 1.18 0.00 0.00 175.17 174.90 1pqx s LYS 65 N -2.24 2.00 0.95 8.23 -2.85 0.12 -2.99 119.74 122.95 1pqx s LYS 65 Ca 0.42 -2.16 -0.15 0.00 -1.00 0.00 0.00 55.97 53.07 1pqx s LYS 65 Cb -0.14 -1.60 0.24 0.00 -2.06 0.00 0.00 37.83 34.27 1pqx s LYS 65 CO 0.20 -0.11 0.54 0.39 0.10 0.00 0.00 175.35 176.46 1pqx n GLU 66 N -1.02 -3.53 -0.25 1.78 4.71 -0.92 -4.70 120.64 116.71 1pqx n GLU 66 Ca -0.08 -0.91 -0.06 0.00 -0.01 0.00 0.00 57.16 56.10 1pqx n GLU 66 Cb 0.67 -1.24 -0.06 0.00 -1.01 0.00 0.00 31.44 29.81 1pqx n GLU 66 CO 0.00 0.00 0.00 0.09 0.09 0.00 0.00 177.13 177.31 1pqx n ASN 67 N -4.41 -0.62 0.03 1.62 4.13 -1.26 -4.39 115.26 110.36 1pqx n ASN 67 Ca 0.09 1.06 0.00 0.00 1.68 0.00 0.00 54.58 57.41 1pqx n ASN 67 Cb 0.37 -0.14 0.00 0.00 -1.54 0.00 0.00 39.78 38.47 1pqx n ASN 67 CO 0.00 0.00 0.00 -0.90 0.28 0.00 0.00 177.26 176.64 1pqx n ASP 68 N -4.70 -0.02 0.00 6.41 5.75 -1.26 -4.96 116.55 117.77 1pqx n ASP 68 Ca 0.01 0.10 0.00 0.00 -0.01 0.00 0.00 54.79 54.90 1pqx n ASP 68 Cb 0.15 0.08 0.00 0.00 -1.03 0.00 0.00 41.12 40.32 1pqx n ASP 68 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1pqx n ALA 69 N -2.75 0.00 -3.71 2.12 0.00 -1.26 -4.71 120.51 110.20 1pqx n ALA 69 Ca 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 53.44 53.28 1pqx n ALA 69 Cb 0.03 0.00 -0.16 0.00 0.00 0.00 0.00 19.45 19.33 1pqx n ALA 69 CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 177.50 176.70 1pqx s ASN 70 N -4.00 0.40 0.01 0.00 0.01 -1.26 -5.04 114.94 105.05 1pqx s ASN 70 Ca 0.00 0.24 -0.21 0.00 -0.71 0.00 0.00 52.86 52.18 1pqx s ASN 70 Cb 0.00 0.13 -0.19 0.00 0.41 0.00 0.00 41.25 41.60 1pqx s ASN 70 CO 0.00 -0.19 1.18 -0.50 -1.51 0.00 0.00 177.10 176.08 1pqx h TRP 71 N 7.82 0.49 -0.05 2.20 4.06 -1.99 -2.61 115.95 125.87 1pqx h TRP 71 Ca -0.29 -0.22 0.01 0.00 2.06 0.00 0.00 58.89 60.46 1pqx h TRP 71 Cb 1.13 -0.07 -0.00 0.00 -1.00 0.00 0.00 29.16 29.21 1pqx h TRP 71 CO 0.45 0.96 0.19 1.49 -3.56 0.00 0.00 178.44 177.97 1pqx h GLU 72 N -0.13 0.00 0.09 0.49 4.57 -1.99 1.04 114.58 118.65 1pqx h GLU 72 Ca -0.02 0.00 -0.25 0.00 -1.18 0.00 0.00 59.36 57.91 1pqx h GLU 72 Cb 1.01 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.59 1pqx h GLU 72 CO 0.07 0.00 -1.30 1.15 -1.18 0.00 0.00 179.01 177.76 1pqx h THR 73 N 0.00 1.06 -0.05 0.32 2.02 -1.97 -3.37 112.91 110.92 1pqx h THR 73 Ca 0.02 -2.36 -0.24 0.00 0.77 0.00 0.00 66.41 64.60 1pqx h THR 73 Cb 0.41 2.68 0.01 0.00 -1.74 0.00 0.00 68.15 69.51 1pqx h THR 73 CO -0.00 0.64 -0.93 0.58 0.37 0.00 0.00 175.52 176.18 1pqx h VAL 74 N -0.46 1.30 -0.16 3.16 2.07 -0.84 -3.35 116.25 117.97 1pqx h VAL 74 Ca -0.29 -2.18 0.04 0.00 0.82 0.00 0.00 66.70 65.09 1pqx h VAL 74 Cb 1.64 2.24 -0.07 0.00 -1.52 0.00 0.00 31.29 33.58 1pqx h VAL 74 CO 0.01 0.68 -0.46 -0.07 0.02 0.00 0.00 177.57 177.74 1pqx h LEU 75 N 0.41 -1.47 -1.77 2.57 3.38 0.89 0.21 115.31 119.53 1pqx h LEU 75 Ca -0.09 0.19 0.38 0.00 0.09 0.00 0.00 57.88 58.44 1pqx h LEU 75 Cb 1.56 0.59 -0.08 0.00 0.09 0.00 0.00 40.66 42.83 1pqx h LEU 75 CO 0.18 -0.44 0.90 -0.65 0.09 0.00 0.00 178.44 178.52 1pqx h PRO 76 N -0.51 0.10 0.22 1.13 0.10 -1.72 1.17 132.00 132.49 1pqx h PRO 76 Ca 0.07 -0.01 -0.30 0.00 0.10 0.00 0.00 66.00 65.86 1pqx h PRO 76 Cb 0.64 -0.02 0.03 0.00 0.10 0.00 0.00 31.00 31.75 1pqx h PRO 76 CO -0.43 0.06 -1.35 0.87 0.10 0.00 0.00 178.00 177.26 1pqx h LYS 77 N 0.10 0.46 -0.49 1.05 1.57 -1.16 -3.24 116.57 114.85 1pqx h LYS 77 Ca 0.67 -0.78 -0.09 0.00 -1.87 0.00 0.00 60.65 58.58 1pqx h LYS 77 Cb 2.38 0.29 -0.02 0.00 0.08 0.00 0.00 32.23 34.96 1pqx h LYS 77 CO -0.14 1.37 -0.03 0.28 -0.57 0.00 0.00 179.45 180.37 1pqx h VAL 78 N -0.01 1.27 -0.82 0.50 2.07 0.30 -3.01 116.25 116.55 1pqx h VAL 78 Ca -0.24 -1.12 0.11 0.00 0.82 0.00 0.00 66.70 66.27 1pqx h VAL 78 Cb 2.02 1.00 -0.08 0.00 -1.52 0.00 0.00 31.29 32.71 1pqx h VAL 78 CO 0.23 0.39 0.45 -0.33 0.02 0.00 0.00 177.57 178.32 1pqx h GLU 79 N 0.74 0.69 -1.00 1.57 5.08 0.97 -0.13 114.58 122.50 1pqx h GLU 79 Ca 0.14 -0.04 0.27 0.00 -1.00 0.00 0.00 59.36 58.72 1pqx h GLU 79 Cb 0.55 -0.16 -0.06 0.00 0.50 0.00 0.00 28.75 29.59 1pqx h GLU 79 CO 0.03 0.46 0.69 0.00 -1.00 0.00 0.00 179.01 179.19 1pqx h ALA 80 N 1.49 2.61 0.66 3.43 0.00 -1.55 1.61 119.26 127.52 1pqx h ALA 80 Ca 0.42 0.00 -0.03 0.00 0.00 0.00 0.00 54.91 55.30 1pqx h ALA 80 Cb 0.47 0.04 0.01 0.00 0.00 0.00 0.00 17.79 18.31 1pqx h ALA 80 CO -0.29 -0.94 -0.33 0.28 0.00 0.00 0.00 179.25 177.97 1pqx h VAL 81 N 0.19 0.00 0.00 0.00 2.07 -1.11 -3.33 116.25 114.06 1pqx h VAL 81 Ca 0.51 0.00 -0.26 0.00 0.82 0.00 0.00 66.70 67.77 1pqx h VAL 81 Cb 1.68 0.00 -0.04 0.00 -1.52 0.00 0.00 31.29 31.40 1pqx h VAL 81 CO -0.12 0.00 -1.46 -0.26 0.02 0.00 0.00 177.57 175.75 1pqx h PHE 82 N -0.90 0.00 0.00 1.57 0.04 -1.53 -3.38 116.94 112.74 1pqx h PHE 82 Ca -0.09 0.00 -0.52 0.00 2.80 0.00 0.00 57.97 60.16 1pqx h PHE 82 Cb 0.69 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.85 1pqx h PHE 82 CO 0.06 1.00 2.66 -1.91 -0.60 0.00 0.00 178.31 179.51 1pqx n GLU 83 N -3.15 3.10 -0.28 1.51 2.13 0.55 -4.66 120.64 119.83 1pqx n GLU 83 Ca -0.11 -1.81 0.00 0.00 0.66 0.00 0.00 57.16 55.90 1pqx n GLU 83 Cb 1.01 -2.55 0.00 0.00 0.27 0.00 0.00 31.44 30.17 1pqx n GLU 83 CO 0.00 0.00 0.00 1.28 -0.41 0.00 0.00 177.13 178.00 1pqx n LEU 84 N 3.35 3.82 -2.65 4.31 4.77 -1.26 -4.64 117.00 124.70 1pqx n LEU 84 Ca 0.66 -1.76 -0.26 0.00 -0.03 0.00 0.00 56.01 54.63 1pqx n LEU 84 Cb 0.39 -0.77 0.03 0.00 -2.33 0.00 0.00 43.42 40.74 1pqx n LEU 84 CO 0.65 0.70 -0.19 -1.84 -1.33 0.00 0.00 177.39 175.39 1pqx n GLU 85 N 1.27 -1.24 -1.70 3.23 0.28 -1.26 -4.74 120.64 116.48 1pqx n GLU 85 Ca 0.00 0.93 -0.43 0.00 -0.16 0.00 0.00 57.16 57.50 1pqx n GLU 85 Cb 0.41 -1.29 -0.03 0.00 1.43 0.00 0.00 31.44 31.96 1pqx n GLU 85 CO 0.00 0.00 0.00 0.72 -0.16 0.00 0.00 177.13 177.69 1pqx n HIS 86 N -0.09 2.62 0.21 -1.84 8.25 -1.26 -4.74 115.22 118.37 1pqx n HIS 86 Ca -0.06 -0.02 0.00 0.00 -0.26 0.00 0.00 57.72 57.38 1pqx n HIS 86 Cb 0.45 -2.68 0.00 0.00 1.12 0.00 0.00 29.99 28.88 1pqx n HIS 86 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 1pqx n HIS 87 N 4.75 -4.03 -1.47 4.41 -0.00 -1.26 -5.12 115.22 112.50 1pqx n HIS 87 Ca 0.17 1.24 -0.37 0.00 -0.00 0.00 0.00 57.72 58.77 1pqx n HIS 87 Cb 0.35 2.89 0.07 0.00 -0.00 0.00 0.00 29.99 33.30 1pqx n HIS 87 CO 0.00 0.00 0.00 -2.39 -0.00 0.00 0.00 176.34 173.95 1pqx n HIS 88 N -3.47 0.58 -0.45 1.57 1.44 -1.26 -4.95 115.22 108.67 1pqx n HIS 88 Ca 0.00 0.41 -0.28 0.00 -2.01 0.00 0.00 57.72 55.84 1pqx n HIS 88 Cb 0.00 -2.09 0.24 0.00 0.12 0.00 0.00 29.99 28.26 1pqx n HIS 88 CO 0.00 0.00 0.00 0.72 -2.81 0.00 0.00 176.34 174.25 1pqx n HIS 89 N -2.17 -2.28 -1.38 -1.40 8.25 -1.26 -4.85 115.22 110.13 1pqx n HIS 89 Ca 0.13 -0.27 -0.41 0.00 -0.26 0.00 0.00 57.72 56.91 1pqx n HIS 89 Cb 0.49 -1.50 0.01 0.00 1.12 0.00 0.00 29.99 30.10 1pqx n HIS 89 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 1pqx n HIS 90 N -5.05 -1.34 0.00 4.41 1.44 -1.26 -5.22 115.22 108.20 1pqx n HIS 90 Ca 0.06 0.56 0.00 0.00 -2.01 0.00 0.00 57.72 56.33 1pqx n HIS 90 Cb 0.55 -1.88 0.00 0.00 0.12 0.00 0.00 29.99 28.78 1pqx n HIS 90 CO 0.00 0.00 0.00 1.58 -2.81 0.00 0.00 176.34 175.11