#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 0.98 -2.79 0.03 5.02 -1.26 -4.92 118.16 115.22 1pqx n LYS 2 Ca 0.00 0.00 -0.42 0.00 -2.02 0.00 0.00 58.31 55.87 1pqx n LYS 2 Cb 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 35.03 34.98 1pqx n LYS 2 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 1pqx s ILE 3 N -1.50 4.87 -0.09 -0.18 1.01 -1.26 -4.12 121.20 119.92 1pqx s ILE 3 Ca 0.00 1.87 -0.09 0.00 0.00 0.00 0.00 60.65 62.43 1pqx s ILE 3 Cb 0.00 -4.24 -0.05 0.00 0.01 0.00 0.00 42.46 38.19 1pqx s ILE 3 CO 0.00 0.09 -0.19 -0.38 0.00 0.00 0.00 174.94 174.46 1pqx n ILE 4 N 4.28 1.16 -3.60 2.92 -0.00 -0.76 -5.01 119.36 118.34 1pqx n ILE 4 Ca 0.05 0.07 -0.08 0.00 -0.00 0.00 0.00 62.75 62.79 1pqx n ILE 4 Cb 0.50 -1.88 -0.05 0.00 -0.00 0.00 0.00 39.64 38.20 1pqx n ILE 4 CO 0.00 0.00 0.00 -0.94 -0.00 0.00 0.00 176.55 175.61 1pqx s SER 5 N -6.12 -0.30 0.26 4.38 1.04 -1.25 -5.03 113.70 106.68 1pqx s SER 5 Ca -0.18 0.40 -0.08 0.00 0.48 0.00 0.00 55.95 56.58 1pqx s SER 5 Cb 0.05 0.35 -0.06 0.00 0.10 0.00 0.00 66.02 66.45 1pqx s SER 5 CO 0.25 -0.23 0.56 -0.63 0.98 0.00 0.00 173.24 174.16 1pqx s ILE 6 N -0.76 4.97 0.00 -1.02 1.01 -1.26 -2.20 121.20 121.94 1pqx s ILE 6 Ca 0.02 0.29 0.00 0.00 0.00 0.00 0.00 60.65 60.96 1pqx s ILE 6 Cb -0.02 -3.67 0.00 0.00 0.01 0.00 0.00 42.46 38.78 1pqx s ILE 6 CO -0.03 -0.20 0.00 -1.54 0.00 0.00 0.00 174.94 173.17 1pqx n SER 7 N -0.54 0.00 -4.79 3.58 3.41 -1.10 -4.99 113.62 109.19 1pqx n SER 7 Ca -0.00 0.00 -0.33 0.00 -0.26 0.00 0.00 58.87 58.28 1pqx n SER 7 Cb 0.53 0.00 0.02 0.00 -0.26 0.00 0.00 64.21 64.50 1pqx n SER 7 CO 0.00 0.00 0.00 -1.61 -0.16 0.00 0.00 175.04 173.27 1pqx s GLU 8 N 2.19 3.17 -0.41 4.33 0.41 -1.26 -4.86 118.70 122.27 1pqx s GLU 8 Ca 0.00 1.26 0.09 0.00 -0.41 0.00 0.00 54.97 55.91 1pqx s GLU 8 Cb 0.00 -2.01 0.34 0.00 -1.78 0.00 0.00 34.13 30.68 1pqx s GLU 8 CO 0.00 -0.94 0.93 -2.37 -0.49 0.00 0.00 175.26 172.39 1pqx n THR 9 N -2.14 -0.08 0.84 3.63 5.66 -1.26 -4.66 114.28 116.26 1pqx n THR 9 Ca 0.09 -3.04 0.00 0.00 -3.05 0.00 0.00 64.05 58.05 1pqx n THR 9 Cb 0.53 0.62 0.00 0.00 -1.55 0.00 0.00 70.33 69.92 1pqx n THR 9 CO 0.00 0.00 0.00 -0.81 -3.05 0.00 0.00 175.07 171.21 1pqx n PRO 10 N 0.31 0.84 0.00 1.09 -0.05 -1.26 -2.83 135.00 133.09 1pqx n PRO 10 Ca 0.15 0.00 0.00 0.00 -0.05 0.00 0.00 63.50 63.60 1pqx n PRO 10 Cb 0.68 -1.40 0.00 0.00 -0.05 0.00 0.00 33.50 32.73 1pqx n PRO 10 CO 0.00 0.00 0.00 -1.71 -0.05 0.00 0.00 175.50 173.74 1pqx n ASN 11 N 0.10 0.00 0.00 3.54 2.85 -1.26 -5.15 115.26 115.34 1pqx n ASN 11 Ca 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.47 1pqx n ASN 11 Cb 0.22 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.24 1pqx n ASN 11 CO 0.00 0.00 0.00 1.57 -2.11 0.00 0.00 177.26 176.72 1pqx n HIS 12 N 0.00 -0.60 0.00 1.20 -0.00 -1.13 -4.83 115.22 109.86 1pqx n HIS 12 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.72 1pqx n HIS 12 Cb 0.00 0.14 0.00 0.00 -0.00 0.00 0.00 29.99 30.13 1pqx n HIS 12 CO 0.00 0.00 0.00 0.09 -0.00 0.00 0.00 176.34 176.43 1pqx n ASN 13 N -2.46 0.00 -3.73 0.26 5.03 -1.26 -4.71 115.26 108.39 1pqx n ASN 13 Ca 0.00 0.00 -0.13 0.00 0.87 0.00 0.00 54.58 55.32 1pqx n ASN 13 Cb 0.00 0.00 -0.13 0.00 -1.02 0.00 0.00 39.78 38.63 1pqx n ASN 13 CO 0.00 0.00 0.00 0.28 -1.83 0.00 0.00 177.26 175.71 1pqx s THR 14 N 0.00 -0.07 0.24 3.41 -1.32 -1.26 0.11 115.64 116.75 1pqx s THR 14 Ca 0.00 0.17 0.08 0.00 -1.21 0.00 0.00 61.69 60.73 1pqx s THR 14 Cb 0.00 -0.35 -0.04 0.00 -1.51 0.00 0.00 72.50 70.60 1pqx s THR 14 CO 0.00 0.07 0.07 -0.04 -2.21 0.00 0.00 174.62 172.51 1pqx s MET 15 N 1.33 2.56 -0.23 7.08 1.00 -0.87 -4.89 119.30 125.28 1pqx s MET 15 Ca -0.08 -1.21 -0.13 0.00 0.00 0.00 0.00 55.69 54.27 1pqx s MET 15 Cb -0.11 -2.36 -0.04 0.00 0.00 0.00 0.00 34.83 32.32 1pqx s MET 15 CO -0.08 0.40 0.27 0.21 0.00 0.00 0.00 175.02 175.82 1pqx s LYS 16 N -3.56 4.09 -0.25 2.03 2.20 -1.26 -1.65 119.74 121.34 1pqx s LYS 16 Ca 0.31 -0.08 -0.13 0.00 -0.36 0.00 0.00 55.97 55.72 1pqx s LYS 16 Cb -0.08 -3.56 -0.05 0.00 -1.51 0.00 0.00 37.83 32.64 1pqx s LYS 16 CO 0.22 -0.03 0.26 0.42 -0.36 0.00 0.00 175.35 175.86 1pqx s ILE 17 N 1.30 5.28 -0.02 5.43 1.01 0.20 -2.71 121.20 131.68 1pqx s ILE 17 Ca 0.12 0.35 -0.23 0.00 0.00 0.00 0.00 60.65 60.89 1pqx s ILE 17 Cb -0.14 -3.59 -0.04 0.00 0.01 0.00 0.00 42.46 38.69 1pqx s ILE 17 CO 0.07 0.26 0.70 -0.89 0.00 0.00 0.00 174.94 175.08 1pqx s THR 18 N 1.56 4.93 0.49 2.92 2.01 -0.93 -1.33 115.64 125.29 1pqx s THR 18 Ca 0.11 1.47 0.08 0.00 0.31 0.00 0.00 61.69 63.66 1pqx s THR 18 Cb -0.15 -4.05 0.04 0.00 0.01 0.00 0.00 72.50 68.35 1pqx s THR 18 CO 0.08 0.31 0.61 -0.76 -0.69 0.00 0.00 174.62 174.17 1pqx s LEU 19 N 0.39 3.31 0.00 4.42 1.43 -1.12 -1.82 118.68 125.29 1pqx s LEU 19 Ca 0.37 -0.72 0.08 0.00 -1.03 0.00 0.00 54.13 52.83 1pqx s LEU 19 Cb -0.19 -2.03 0.40 0.00 0.03 0.00 0.00 46.19 44.41 1pqx s LEU 19 CO 0.19 -1.00 1.10 -1.54 0.23 0.00 0.00 176.35 175.33 1pqx n SER 20 N -1.95 0.00 -1.34 2.29 3.41 -1.26 -4.87 113.62 109.91 1pqx n SER 20 Ca 0.09 0.14 0.00 0.00 -0.26 0.00 0.00 58.87 58.84 1pqx n SER 20 Cb 0.61 -0.26 0.00 0.00 -0.26 0.00 0.00 64.21 64.30 1pqx n SER 20 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 1pqx n GLU 21 N -1.26 -3.76 -3.58 4.33 1.02 -1.26 -5.03 120.64 111.09 1pqx n GLU 21 Ca 0.04 2.73 -0.12 0.00 -0.02 0.00 0.00 57.16 59.79 1pqx n GLU 21 Cb 0.06 -3.01 -0.11 0.00 -0.02 0.00 0.00 31.44 28.36 1pqx n GLU 21 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 1pqx s SER 22 N -1.91 0.24 0.00 1.62 0.15 -1.26 -5.03 113.70 107.52 1pqx s SER 22 Ca 0.00 0.57 0.00 0.00 0.70 0.00 0.00 55.95 57.22 1pqx s SER 22 Cb 0.00 0.96 0.00 0.00 -1.71 0.00 0.00 66.02 65.27 1pqx s SER 22 CO 0.00 -0.26 0.00 0.54 1.20 0.00 0.00 173.24 174.72 1pqx n ARG 23 N 5.36 -0.27 0.00 5.44 5.12 -1.26 -3.81 116.66 127.24 1pqx n ARG 23 Ca -0.06 0.75 0.00 0.00 -1.93 0.00 0.00 57.85 56.60 1pqx n ARG 23 Cb 0.50 -0.93 0.00 0.00 -1.16 0.00 0.00 32.46 30.87 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 1.30 0.00 -0.31 5.56 1.02 -1.26 -4.65 120.64 122.30 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 0.47 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.89 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 3.16 2.52 0.62 0.00 -1.25 -4.48 105.19 105.76 1pqx n GLY 25 Ca 0.00 -0.95 -0.20 0.00 0.00 0.00 0.00 46.02 44.87 1pqx n GLY 25 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 1pqx s MET 26 N 0.21 0.93 0.00 1.61 0.23 0.02 -4.96 119.30 117.34 1pqx s MET 26 Ca 0.00 -1.73 0.00 0.00 -1.03 0.00 0.00 55.69 52.93 1pqx s MET 26 Cb 0.00 -0.98 0.00 0.00 -1.53 0.00 0.00 34.83 32.32 1pqx s MET 26 CO 0.00 -1.36 0.00 -2.37 -2.03 0.00 0.00 175.02 169.26 1pqx n THR 27 N 2.97 0.00 -3.65 3.16 5.66 -1.26 -4.50 114.28 116.66 1pqx n THR 27 Ca 0.25 0.00 -0.14 0.00 -3.05 0.00 0.00 64.05 61.11 1pqx n THR 27 Cb 0.50 0.00 -0.08 0.00 -1.55 0.00 0.00 70.33 69.20 1pqx n THR 27 CO 0.00 0.00 0.00 -0.94 -3.05 0.00 0.00 175.07 171.08 1pqx s SER 28 N -3.76 -0.62 -0.23 1.09 1.04 -1.26 -2.43 113.70 107.53 1pqx s SER 28 Ca 0.00 1.10 -0.18 0.00 0.48 0.00 0.00 55.95 57.35 1pqx s SER 28 Cb 0.00 1.11 0.06 0.00 0.10 0.00 0.00 66.02 67.29 1pqx s SER 28 CO 0.00 -0.28 0.60 -1.81 0.98 0.00 0.00 173.24 172.73 1pqx s ASP 29 N 0.04 -0.69 -0.20 7.02 1.01 0.22 -4.99 116.67 119.07 1pqx s ASP 29 Ca -0.02 1.24 -0.11 0.00 0.71 0.00 0.00 52.55 54.37 1pqx s ASP 29 Cb -0.04 1.20 -0.05 0.00 1.01 0.00 0.00 42.92 45.05 1pqx s ASP 29 CO 0.02 -0.21 0.16 -0.89 0.21 0.00 0.00 175.17 174.46 1pqx s THR 30 N 0.80 5.38 -0.23 -1.27 2.01 -1.26 -1.24 115.64 119.84 1pqx s THR 30 Ca -0.04 0.25 -0.03 0.00 0.31 0.00 0.00 61.69 62.18 1pqx s THR 30 Cb -0.05 -3.50 0.00 0.00 0.01 0.00 0.00 72.50 68.96 1pqx s THR 30 CO -0.06 0.41 -0.06 -0.31 -0.69 0.00 0.00 174.62 173.91 1pqx s TYR 31 N 0.53 2.97 0.00 4.92 2.02 -0.38 -4.91 117.35 122.51 1pqx s TYR 31 Ca 0.09 -1.17 0.00 0.00 -0.37 0.00 0.00 57.07 55.62 1pqx s TYR 31 Cb -0.12 -2.08 0.00 0.00 -0.40 0.00 0.00 41.96 39.36 1pqx s TYR 31 CO 0.00 -0.63 0.00 0.25 -1.57 0.00 0.00 175.55 173.61 1pqx n THR 32 N 4.75 0.00 -2.23 -0.71 -2.24 -1.26 -1.59 114.28 111.00 1pqx n THR 32 Ca -0.18 -0.30 -0.04 0.00 -2.27 0.00 0.00 64.05 61.27 1pqx n THR 32 Cb 0.50 0.87 -0.02 0.00 -2.10 0.00 0.00 70.33 69.58 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 -0.81 0.27 -0.47 -0.78 2.85 -1.26 -4.94 118.16 113.02 1pqx n LYS 33 Ca 0.00 -1.33 0.06 0.00 -1.05 0.00 0.00 58.31 55.99 1pqx n LYS 33 Cb 0.00 0.30 -0.03 0.00 -0.65 0.00 0.00 35.03 34.66 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 -0.16 -0.12 0.00 0.58 0.31 -1.26 -5.10 118.33 112.58 1pqx n VAL 34 Ca -0.19 0.22 0.00 0.00 -0.01 0.00 0.00 64.34 64.36 1pqx n VAL 34 Cb 0.81 -0.38 0.00 0.00 -0.91 0.00 0.00 33.84 33.37 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 -2.96 0.00 0.00 4.52 2.03 -1.26 -5.01 116.55 113.88 1pqx n ASP 35 Ca -0.02 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.29 1pqx n ASP 35 Cb 0.22 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.62 1pqx n ASP 35 CO 0.00 0.00 0.00 -0.67 -1.92 0.00 0.00 177.20 174.61 1pqx n ASP 36 N 0.00 0.00 0.08 1.67 2.03 -1.26 -4.93 116.55 114.14 1pqx n ASP 36 Ca 0.00 0.00 0.11 0.00 0.52 0.00 0.00 54.79 55.42 1pqx n ASP 36 Cb 0.00 0.00 0.59 0.00 -0.72 0.00 0.00 41.12 40.99 1pqx n ASP 36 CO 0.00 0.00 0.00 -1.28 -1.92 0.00 0.00 177.20 174.00 1pqx h SER 37 N 0.00 0.16 -4.16 1.67 0.87 -2.04 -3.42 113.55 106.63 1pqx h SER 37 Ca 0.00 0.00 -0.47 0.00 -1.23 0.00 0.00 61.79 60.09 1pqx h SER 37 Cb 0.00 -0.03 0.01 0.00 -0.44 0.00 0.00 62.40 61.94 1pqx h SER 37 CO 0.00 0.11 0.36 0.00 -0.53 0.00 0.00 176.83 176.77 1pqx s GLN 38 N -5.20 3.99 0.35 2.24 -2.07 -1.26 -5.00 119.66 112.71 1pqx s GLN 38 Ca -0.06 0.97 -0.28 0.00 -1.82 0.00 0.00 55.36 54.16 1pqx s GLN 38 Cb 0.18 -2.15 -0.11 0.00 -1.09 0.00 0.00 33.01 29.84 1pqx s GLN 38 CO 0.71 -0.23 1.49 -0.35 -1.32 0.00 0.00 175.29 175.59 1pqx n PRO 39 N -1.43 2.62 -0.34 9.60 -0.04 -1.26 -4.86 135.00 139.29 1pqx n PRO 39 Ca 0.07 0.92 0.21 0.00 -0.04 0.00 0.00 63.50 64.65 1pqx n PRO 39 Cb 0.54 -2.65 0.43 0.00 -0.04 0.00 0.00 33.50 31.78 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 3.33 1.88 -0.46 0.55 0.00 -1.95 0.36 119.26 122.97 1pqx h ALA 40 Ca -0.49 0.16 0.07 0.00 0.00 0.00 0.00 54.91 54.65 1pqx h ALA 40 Cb 1.24 0.09 -0.06 0.00 0.00 0.00 0.00 17.79 19.06 1pqx h ALA 40 CO 0.67 -0.43 0.10 0.74 0.00 0.00 0.00 179.25 180.34 1pqx h PHE 41 N 0.45 0.17 -0.31 0.00 0.04 -1.95 0.86 116.94 116.20 1pqx h PHE 41 Ca 0.69 0.03 0.09 0.00 2.80 0.00 0.00 57.97 61.58 1pqx h PHE 41 Cb 1.46 -0.01 -0.01 0.00 2.20 0.00 0.00 35.95 39.59 1pqx h PHE 41 CO -0.01 0.02 0.27 0.82 -0.60 0.00 0.00 178.31 178.81 1pqx h ILE 42 N 0.24 0.61 -0.53 -0.55 1.08 -0.63 0.44 117.51 118.17 1pqx h ILE 42 Ca 0.23 0.00 -0.02 0.00 -0.39 0.00 0.00 64.86 64.68 1pqx h ILE 42 Cb 0.29 0.80 -0.02 0.00 -3.07 0.00 0.00 36.82 34.81 1pqx h ILE 42 CO -0.29 0.00 0.26 0.78 -0.69 0.00 0.00 178.15 178.21 1pqx h ASN 43 N 0.00 0.69 -0.87 1.72 -0.26 -0.66 -1.85 115.58 114.35 1pqx h ASN 43 Ca 0.15 -0.12 0.10 0.00 -0.56 0.00 0.00 56.30 55.87 1pqx h ASN 43 Cb 0.69 -0.18 -0.06 0.00 -1.06 0.00 0.00 38.32 37.72 1pqx h ASN 43 CO -0.00 0.61 0.56 -2.24 -1.06 0.00 0.00 177.43 175.30 1pqx h ASP 44 N 0.71 0.75 -0.10 5.81 3.04 -0.84 -1.51 116.42 124.28 1pqx h ASP 44 Ca 0.18 0.02 -0.00 0.00 -3.24 0.00 0.00 57.03 53.99 1pqx h ASP 44 Cb 0.10 -0.13 -0.00 0.00 -1.04 0.00 0.00 39.33 38.26 1pqx h ASP 44 CO -0.02 0.43 0.05 0.40 -2.04 0.00 0.00 179.24 178.06 1pqx h ILE 45 N 0.82 1.12 -0.61 4.15 2.04 -1.26 -2.40 117.51 121.37 1pqx h ILE 45 Ca 0.41 -0.35 0.12 0.00 1.00 0.00 0.00 64.86 66.04 1pqx h ILE 45 Cb 0.46 1.17 -0.04 0.00 -0.74 0.00 0.00 36.82 37.67 1pqx h ILE 45 CO -0.17 0.11 0.42 -0.07 0.00 0.00 0.00 178.15 178.43 1pqx h LEU 46 N 0.03 0.28 0.00 1.44 3.38 -0.72 0.34 115.31 120.07 1pqx h LEU 46 Ca 0.03 0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.01 1pqx h LEU 46 Cb 0.13 -0.05 0.00 0.00 0.09 0.00 0.00 40.66 40.83 1pqx h LEU 46 CO -0.00 0.16 0.00 0.29 0.09 0.00 0.00 178.44 178.98 1pqx n LYS 47 N -4.45 0.52 -2.46 1.13 5.02 -0.81 -4.68 118.16 112.41 1pqx n LYS 47 Ca 0.11 0.01 -0.41 0.00 -2.02 0.00 0.00 58.31 56.00 1pqx n LYS 47 Cb 0.46 -1.50 -0.03 0.00 -0.02 0.00 0.00 35.03 33.95 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 -2.45 3.80 -0.40 -0.18 1.01 0.12 -4.92 120.40 117.38 1pqx s VAL 48 Ca 0.31 0.63 -0.39 0.00 0.00 0.00 0.00 61.98 62.53 1pqx s VAL 48 Cb 0.19 -4.62 -0.14 0.00 0.00 0.00 0.00 36.38 31.81 1pqx s VAL 48 CO 0.42 -1.40 2.13 -0.62 0.00 0.00 0.00 175.10 175.63 1pqx n GLU 49 N 8.85 0.71 0.00 2.72 1.02 -1.26 -1.53 120.64 131.14 1pqx n GLU 49 Ca 0.09 0.20 0.00 0.00 -0.02 0.00 0.00 57.16 57.43 1pqx n GLU 49 Cb 0.49 -2.10 0.00 0.00 -0.02 0.00 0.00 31.44 29.81 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 6.67 0.70 0.20 0.62 0.00 -1.26 -4.93 105.19 107.20 1pqx n GLY 50 Ca 0.45 0.00 0.10 0.00 0.00 0.00 0.00 46.02 46.56 1pqx n GLY 50 CO 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 173.32 172.93 1pqx h VAL 51 N 0.00 0.28 0.00 1.61 -1.51 -1.50 -2.61 116.25 112.51 1pqx h VAL 51 Ca 0.00 -1.32 0.00 0.00 -1.23 0.00 0.00 66.70 64.15 1pqx h VAL 51 Cb 0.00 2.07 0.00 0.00 -2.13 0.00 0.00 31.29 31.23 1pqx h VAL 51 CO 0.00 0.15 0.00 1.17 -1.23 0.00 0.00 177.57 177.66 1pqx n LYS 52 N -3.15 0.00 -3.62 5.19 4.81 -1.24 -3.83 118.16 116.31 1pqx n LYS 52 Ca 0.03 0.00 -0.02 0.00 -0.87 0.00 0.00 58.31 57.45 1pqx n LYS 52 Cb 0.57 0.00 -0.01 0.00 0.02 0.00 0.00 35.03 35.60 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 -0.14 0.02 3.14 1.04 -1.19 -4.90 113.70 111.66 1pqx s SER 53 Ca 0.00 -0.13 -0.01 0.00 0.48 0.00 0.00 55.95 56.29 1pqx s SER 53 Cb 0.00 0.25 -0.02 0.00 0.10 0.00 0.00 66.02 66.35 1pqx s SER 53 CO 0.00 -0.44 -0.00 -0.63 0.98 0.00 0.00 173.24 173.15 1pqx s ILE 54 N -2.68 0.10 -0.11 -1.02 1.01 -0.62 0.84 121.20 118.71 1pqx s ILE 54 Ca 0.11 -0.84 -0.02 0.00 0.00 0.00 0.00 60.65 59.89 1pqx s ILE 54 Cb 0.01 -0.28 0.04 0.00 0.01 0.00 0.00 42.46 42.24 1pqx s ILE 54 CO -0.04 -0.46 0.03 0.12 0.00 0.00 0.00 174.94 174.60 1pqx s PHE 55 N -1.40 0.57 -0.18 3.97 5.36 0.10 -1.25 117.98 125.17 1pqx s PHE 55 Ca -0.15 -0.29 -0.09 0.00 -0.96 0.00 0.00 56.93 55.44 1pqx s PHE 55 Cb -0.09 -0.78 -0.05 0.00 -0.34 0.00 0.00 43.02 41.76 1pqx s PHE 55 CO -0.01 -0.41 0.13 -1.58 -1.46 0.00 0.00 175.22 171.90 1pqx s HIS 56 N 2.01 3.46 -0.05 10.12 5.65 -0.37 -0.40 115.29 135.70 1pqx s HIS 56 Ca 0.03 0.38 -0.29 0.00 0.25 0.00 0.00 55.06 55.42 1pqx s HIS 56 Cb -0.14 -2.09 0.10 0.00 -1.18 0.00 0.00 32.58 29.26 1pqx s HIS 56 CO -0.06 0.41 0.82 0.54 -0.65 0.00 0.00 174.74 175.80 1pqx s VAL 57 N -0.05 0.00 0.00 0.89 0.11 -1.01 -0.61 120.40 119.73 1pqx s VAL 57 Ca 0.10 0.00 0.00 0.00 -2.93 0.00 0.00 61.98 59.15 1pqx s VAL 57 Cb -0.11 -1.00 0.00 0.00 -1.53 0.00 0.00 36.38 33.74 1pqx s VAL 57 CO -0.00 0.00 0.00 0.80 -3.33 0.00 0.00 175.10 172.57 1pqx n MET 58 N 0.45 0.00 -0.23 1.54 0.00 -1.02 -1.18 117.12 116.68 1pqx n MET 58 Ca -0.14 0.00 0.02 0.00 0.00 0.00 0.00 57.70 57.58 1pqx n MET 58 Cb 0.59 0.00 0.03 0.00 0.00 0.00 0.00 33.22 33.84 1pqx n MET 58 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 175.97 175.57 1pqx n ASP 59 N 5.81 0.76 -4.31 6.12 5.68 -1.26 -0.80 116.55 128.55 1pqx n ASP 59 Ca 0.00 -2.01 -0.17 0.00 -0.50 0.00 0.00 54.79 52.11 1pqx n ASP 59 Cb 0.00 -0.18 -0.10 0.00 -1.14 0.00 0.00 41.12 39.70 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 -0.76 1.50 -0.04 2.11 -0.71 -0.33 -2.81 117.98 116.94 1pqx s PHE 60 Ca 0.07 -0.88 0.01 0.00 -1.04 0.00 0.00 56.93 55.09 1pqx s PHE 60 Cb 0.06 -0.85 0.02 0.00 -1.21 0.00 0.00 43.02 41.04 1pqx s PHE 60 CO 0.01 -0.00 -0.05 0.42 -1.34 0.00 0.00 175.22 174.25 1pqx s ILE 61 N -3.39 0.59 -0.42 -4.49 1.01 -0.44 -2.40 121.20 111.66 1pqx s ILE 61 Ca 0.26 -0.16 -0.15 0.00 0.00 0.00 0.00 60.65 60.60 1pqx s ILE 61 Cb 0.05 -0.60 0.03 0.00 0.01 0.00 0.00 42.46 41.95 1pqx s ILE 61 CO 0.07 0.23 0.31 -0.55 0.00 0.00 0.00 174.94 175.00 1pqx s SER 62 N 0.85 6.11 -0.28 3.58 0.15 0.46 0.58 113.70 125.15 1pqx s SER 62 Ca -0.12 -0.94 -0.10 0.00 0.70 0.00 0.00 55.95 55.49 1pqx s SER 62 Cb -0.14 -2.16 -0.04 0.00 -1.71 0.00 0.00 66.02 61.96 1pqx s SER 62 CO 0.01 -0.47 0.17 -0.69 1.20 0.00 0.00 173.24 173.46 1pqx s VAL 63 N 1.67 5.12 0.18 4.45 1.01 -0.66 0.00 120.40 132.18 1pqx s VAL 63 Ca 0.05 0.08 0.00 0.00 0.00 0.00 0.00 61.98 62.11 1pqx s VAL 63 Cb -0.19 -3.44 -0.04 0.00 0.00 0.00 0.00 36.38 32.70 1pqx s VAL 63 CO 0.10 0.25 0.35 -1.81 0.00 0.00 0.00 175.10 173.99 1pqx s ASP 64 N 1.73 6.37 0.21 3.32 1.11 0.25 -2.04 116.67 127.62 1pqx s ASP 64 Ca 0.07 0.33 0.03 0.00 0.18 0.00 0.00 52.55 53.16 1pqx s ASP 64 Cb -0.16 -1.98 -0.05 0.00 1.07 0.00 0.00 42.92 41.80 1pqx s ASP 64 CO 0.10 -0.00 0.00 -1.59 1.18 0.00 0.00 175.17 174.85 1pqx s LYS 65 N -3.24 1.27 1.11 8.23 -2.85 0.31 -3.20 119.74 121.36 1pqx s LYS 65 Ca 0.37 -1.63 -0.18 0.00 -1.00 0.00 0.00 55.97 53.53 1pqx s LYS 65 Cb -0.11 -0.49 0.11 0.00 -2.06 0.00 0.00 37.83 35.27 1pqx s LYS 65 CO 0.29 -0.11 0.07 0.39 0.10 0.00 0.00 175.35 176.09 1pqx n GLU 66 N -0.36 -1.53 -0.25 1.78 -0.58 -0.98 -4.70 120.64 114.02 1pqx n GLU 66 Ca -0.05 -0.43 0.18 0.00 -0.42 0.00 0.00 57.16 56.44 1pqx n GLU 66 Cb 0.64 -1.73 0.34 0.00 -0.57 0.00 0.00 31.44 30.12 1pqx n GLU 66 CO 0.00 0.00 0.00 0.27 -0.48 0.00 0.00 177.13 176.92 1pqx n ASN 67 N -1.77 0.11 0.05 1.62 0.23 -1.26 -3.86 115.26 110.38 1pqx n ASN 67 Ca 0.01 1.26 0.00 0.00 -0.53 0.00 0.00 54.58 55.32 1pqx n ASN 67 Cb 0.61 -0.54 0.00 0.00 -2.08 0.00 0.00 39.78 37.77 1pqx n ASN 67 CO 0.00 0.00 0.00 0.47 -0.93 0.00 0.00 177.26 176.80 1pqx n ASP 68 N -4.85 0.10 0.00 0.53 8.00 -1.26 -4.91 116.55 114.16 1pqx n ASP 68 Ca 0.24 0.16 0.00 0.00 0.71 0.00 0.00 54.79 55.90 1pqx n ASP 68 Cb 0.79 0.08 0.00 0.00 -0.02 0.00 0.00 41.12 41.97 1pqx n ASP 68 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1pqx n ALA 69 N -3.01 0.00 -3.57 2.24 0.00 -1.25 -4.74 120.51 110.18 1pqx n ALA 69 Ca 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 53.44 53.27 1pqx n ALA 69 Cb 0.09 0.00 -0.13 0.00 0.00 0.00 0.00 19.45 19.41 1pqx n ALA 69 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.50 178.71 1pqx s ASN 70 N -4.00 0.99 0.15 0.00 2.47 -1.26 -5.02 114.94 108.27 1pqx s ASN 70 Ca 0.00 0.09 -0.08 0.00 0.42 0.00 0.00 52.86 53.29 1pqx s ASN 70 Cb 0.00 0.44 -0.02 0.00 -1.45 0.00 0.00 41.25 40.23 1pqx s ASN 70 CO 0.00 -0.29 1.43 -0.50 -3.72 0.00 0.00 177.10 174.02 1pqx h TRP 71 N 8.32 0.94 -0.24 0.43 4.06 -1.98 -2.17 115.95 125.30 1pqx h TRP 71 Ca -0.16 -0.35 0.07 0.00 2.06 0.00 0.00 58.89 60.52 1pqx h TRP 71 Cb 1.14 -0.17 -0.01 0.00 -1.00 0.00 0.00 29.16 29.11 1pqx h TRP 71 CO 0.25 1.14 0.25 1.49 -3.56 0.00 0.00 178.44 178.01 1pqx h GLU 72 N 0.56 0.00 0.06 0.49 4.81 -2.00 0.55 114.58 119.04 1pqx h GLU 72 Ca 0.00 0.00 -0.28 0.00 -0.13 0.00 0.00 59.36 58.95 1pqx h GLU 72 Cb 1.17 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 30.53 1pqx h GLU 72 CO 0.12 0.00 -1.52 1.15 -0.73 0.00 0.00 179.01 178.04 1pqx h THR 73 N 0.00 0.84 -0.54 0.32 2.02 -1.95 -3.38 112.91 110.22 1pqx h THR 73 Ca 0.11 -2.26 -0.11 0.00 0.77 0.00 0.00 66.41 64.92 1pqx h THR 73 Cb 0.61 2.39 -0.02 0.00 -1.74 0.00 0.00 68.15 69.39 1pqx h THR 73 CO -0.00 0.56 -0.10 0.58 0.37 0.00 0.00 175.52 176.93 1pqx h VAL 74 N -0.55 1.27 -0.05 3.16 2.07 -0.73 -3.28 116.25 118.13 1pqx h VAL 74 Ca -0.37 -1.24 0.02 0.00 0.82 0.00 0.00 66.70 65.93 1pqx h VAL 74 Cb 1.61 0.95 -0.05 0.00 -1.52 0.00 0.00 31.29 32.28 1pqx h VAL 74 CO -0.07 0.44 -0.43 -0.07 0.02 0.00 0.00 177.57 177.46 1pqx h LEU 75 N 0.89 -1.34 -1.83 2.57 -0.00 -0.12 0.26 115.31 115.74 1pqx h LEU 75 Ca 0.14 0.15 0.27 0.00 -0.00 0.00 0.00 57.88 58.45 1pqx h LEU 75 Cb 0.65 0.52 -0.05 0.00 -0.00 0.00 0.00 40.66 41.78 1pqx h LEU 75 CO 0.05 -0.40 0.68 1.55 -0.00 0.00 0.00 178.44 180.32 1pqx h PRO 76 N -0.50 0.12 0.04 1.13 0.13 -1.74 -0.10 132.00 131.08 1pqx h PRO 76 Ca 0.02 -0.01 -0.09 0.00 -0.87 0.00 0.00 66.00 65.05 1pqx h PRO 76 Cb 0.56 -0.03 0.01 0.00 0.13 0.00 0.00 31.00 31.67 1pqx h PRO 76 CO -0.31 0.08 -0.38 0.87 -0.23 0.00 0.00 178.00 178.03 1pqx h LYS 77 N 0.12 0.18 -0.96 0.86 1.57 -1.27 -3.25 116.57 113.83 1pqx h LYS 77 Ca 0.49 -0.25 0.06 0.00 -1.87 0.00 0.00 60.65 59.07 1pqx h LYS 77 Cb 1.71 0.09 -0.06 0.00 0.08 0.00 0.00 32.23 34.04 1pqx h LYS 77 CO -0.08 1.06 0.62 0.28 -0.57 0.00 0.00 179.45 180.76 1pqx h VAL 78 N -0.58 1.10 -0.73 0.50 2.07 0.69 -2.10 116.25 117.20 1pqx h VAL 78 Ca -0.06 -0.39 0.08 0.00 0.82 0.00 0.00 66.70 67.15 1pqx h VAL 78 Cb 1.22 -0.14 -0.06 0.00 -1.52 0.00 0.00 31.29 30.79 1pqx h VAL 78 CO 0.07 0.21 0.40 -0.33 0.02 0.00 0.00 177.57 177.94 1pqx h GLU 79 N 1.14 0.69 -0.85 1.57 5.08 -1.15 -1.48 114.58 119.58 1pqx h GLU 79 Ca 0.41 -0.04 0.19 0.00 -1.00 0.00 0.00 59.36 58.92 1pqx h GLU 79 Cb 0.13 -0.16 -0.06 0.00 0.50 0.00 0.00 28.75 29.17 1pqx h GLU 79 CO -0.15 0.45 0.57 0.00 -1.00 0.00 0.00 179.01 178.89 1pqx h ALA 80 N 1.40 2.26 0.83 3.43 0.00 -1.40 0.37 119.26 126.16 1pqx h ALA 80 Ca 0.34 0.01 -0.04 0.00 0.00 0.00 0.00 54.91 55.22 1pqx h ALA 80 Cb 0.28 -0.02 0.01 0.00 0.00 0.00 0.00 17.79 18.06 1pqx h ALA 80 CO -0.22 -0.52 -0.40 0.28 0.00 0.00 0.00 179.25 178.39 1pqx h VAL 81 N 0.35 0.00 -0.16 0.00 2.07 -1.32 -1.88 116.25 115.31 1pqx h VAL 81 Ca 0.43 -0.02 0.00 0.00 0.82 0.00 0.00 66.70 67.93 1pqx h VAL 81 Cb 1.14 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.91 1pqx h VAL 81 CO -0.14 0.00 0.00 0.49 0.02 0.00 0.00 177.57 177.94 1pqx n PHE 82 N -5.05 0.24 -2.83 1.57 3.72 -0.95 -4.27 117.46 109.90 1pqx n PHE 82 Ca -0.14 -0.11 -0.08 0.00 -0.05 0.00 0.00 57.45 57.07 1pqx n PHE 82 Cb 0.44 -0.02 0.01 0.00 -0.94 0.00 0.00 39.48 38.97 1pqx n PHE 82 CO 0.00 0.00 0.00 0.39 -0.05 0.00 0.00 176.76 177.10 1pqx n GLU 83 N -0.01 0.59 0.00 -1.08 1.02 0.13 -4.94 120.64 116.35 1pqx n GLU 83 Ca 0.06 -2.09 0.00 0.00 -0.02 0.00 0.00 57.16 55.10 1pqx n GLU 83 Cb 0.16 -1.48 0.00 0.00 -0.02 0.00 0.00 31.44 30.11 1pqx n GLU 83 CO 0.00 0.00 0.00 1.28 1.18 0.00 0.00 177.13 179.59 1pqx n LEU 84 N 2.48 1.87 -4.79 -4.62 4.32 -0.73 -4.03 117.00 111.50 1pqx n LEU 84 Ca 0.16 0.20 -0.36 0.00 -0.02 0.00 0.00 56.01 56.00 1pqx n LEU 84 Cb 0.57 -0.05 -0.04 0.00 -1.62 0.00 0.00 43.42 42.28 1pqx n LEU 84 CO 0.01 -0.05 0.72 -1.83 -1.22 0.00 0.00 177.39 175.02 1pqx s GLU 85 N -0.44 4.11 0.13 3.23 -1.05 -1.26 -4.97 118.70 118.45 1pqx s GLU 85 Ca 0.00 1.42 -0.31 0.00 -0.15 0.00 0.00 54.97 55.93 1pqx s GLU 85 Cb 0.00 -2.41 -0.10 0.00 -0.44 0.00 0.00 34.13 31.18 1pqx s GLU 85 CO 0.00 -0.17 1.63 -1.01 0.95 0.00 0.00 175.26 176.66 1pqx s HIS 86 N -1.79 2.76 -1.07 4.83 3.76 -1.26 -4.91 115.29 117.62 1pqx s HIS 86 Ca 0.60 0.45 -0.20 0.00 -0.15 0.00 0.00 55.06 55.76 1pqx s HIS 86 Cb -0.19 -3.98 0.09 0.00 1.11 0.00 0.00 32.58 29.61 1pqx s HIS 86 CO 0.24 -3.76 1.40 -1.01 -0.85 0.00 0.00 174.74 170.76 1pqx s HIS 87 N 1.78 2.88 -0.39 1.40 0.09 -1.26 -4.80 115.29 114.98 1pqx s HIS 87 Ca 0.73 -1.31 0.04 0.00 -0.00 0.00 0.00 55.06 54.52 1pqx s HIS 87 Cb -0.43 -4.54 0.18 0.00 -0.00 0.00 0.00 32.58 27.79 1pqx s HIS 87 CO 0.32 -1.71 0.73 -1.58 -0.00 0.00 0.00 174.74 172.49 1pqx s HIS 88 N 3.73 -1.42 0.00 1.40 5.65 -1.26 -5.14 115.29 118.24 1pqx s HIS 88 Ca 0.43 0.21 0.00 0.00 0.25 0.00 0.00 55.06 55.95 1pqx s HIS 88 Cb -0.01 0.26 0.00 0.00 -1.18 0.00 0.00 32.58 31.65 1pqx s HIS 88 CO -0.05 -0.97 0.00 0.72 -0.65 0.00 0.00 174.74 173.79 1pqx n HIS 89 N 4.24 0.00 -1.68 3.88 -0.00 -1.26 -5.08 115.22 115.32 1pqx n HIS 89 Ca 0.10 0.00 -0.29 0.00 -0.00 0.00 0.00 57.72 57.53 1pqx n HIS 89 Cb 0.58 0.00 0.10 0.00 -0.00 0.00 0.00 29.99 30.68 1pqx n HIS 89 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 1pqx s HIS 90 N 3.57 2.80 0.00 4.41 3.76 -1.26 -5.30 115.29 123.27 1pqx s HIS 90 Ca 0.00 0.91 0.00 0.00 -0.15 0.00 0.00 55.06 55.82 1pqx s HIS 90 Cb 0.00 -3.32 0.00 0.00 1.11 0.00 0.00 32.58 30.37 1pqx s HIS 90 CO 0.00 -1.93 0.00 1.58 -0.85 0.00 0.00 174.74 173.54