#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 0.00 -2.89 2.12 2.85 -1.26 -4.96 118.16 114.01 1pqx n LYS 2 Ca 0.00 0.00 -0.41 0.00 -1.05 0.00 0.00 58.31 56.85 1pqx n LYS 2 Cb 0.00 0.00 -0.04 0.00 -0.65 0.00 0.00 35.03 34.34 1pqx n LYS 2 CO 0.00 0.00 0.00 0.42 -0.05 0.00 0.00 177.40 177.77 1pqx s ILE 3 N -2.51 4.87 -0.11 0.58 1.01 -1.26 -3.74 121.20 120.03 1pqx s ILE 3 Ca 0.00 1.61 0.08 0.00 0.00 0.00 0.00 60.65 62.34 1pqx s ILE 3 Cb 0.00 -4.13 -0.12 0.00 0.01 0.00 0.00 42.46 38.22 1pqx s ILE 3 CO 0.00 -0.00 0.01 -0.38 0.00 0.00 0.00 174.94 174.57 1pqx n ILE 4 N 4.88 0.73 -3.52 2.92 -0.00 -0.93 -5.02 119.36 118.40 1pqx n ILE 4 Ca 0.05 -0.42 -0.09 0.00 -0.00 0.00 0.00 62.75 62.29 1pqx n ILE 4 Cb 0.48 -0.77 -0.03 0.00 -0.00 0.00 0.00 39.64 39.33 1pqx n ILE 4 CO 0.00 0.00 0.00 -0.55 -0.00 0.00 0.00 176.55 176.00 1pqx s SER 5 N -4.46 -0.36 -0.21 4.38 0.15 -1.26 -5.04 113.70 106.90 1pqx s SER 5 Ca -0.07 0.09 -0.04 0.00 0.70 0.00 0.00 55.95 56.63 1pqx s SER 5 Cb 0.03 0.36 0.11 0.00 -1.71 0.00 0.00 66.02 64.81 1pqx s SER 5 CO 0.41 -0.54 0.30 -0.63 1.20 0.00 0.00 173.24 173.97 1pqx s ILE 6 N -2.68 -0.46 0.00 6.45 1.01 -1.26 -1.80 121.20 122.46 1pqx s ILE 6 Ca 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 60.65 60.65 1pqx s ILE 6 Cb -0.01 -0.71 0.00 0.00 0.01 0.00 0.00 42.46 41.76 1pqx s ILE 6 CO -0.06 -0.12 0.00 -1.54 0.00 0.00 0.00 174.94 173.21 1pqx n SER 7 N 5.34 0.00 0.00 3.58 3.41 -1.20 -4.60 113.62 120.16 1pqx n SER 7 Ca -0.05 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.56 1pqx n SER 7 Cb 0.50 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.45 1pqx n SER 7 CO 0.00 0.00 0.00 1.21 -0.16 0.00 0.00 175.04 176.09 1pqx n GLU 8 N 6.58 0.00 -3.74 4.33 0.00 -1.26 -5.01 120.64 121.54 1pqx n GLU 8 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 57.16 56.86 1pqx n GLU 8 Cb 0.00 -0.03 -0.14 0.00 0.00 0.00 0.00 31.44 31.27 1pqx n GLU 8 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 177.13 177.05 1pqx s THR 9 N 0.00 1.30 -0.38 6.31 -1.32 -1.26 -4.98 115.64 115.30 1pqx s THR 9 Ca 0.00 -2.17 0.00 0.00 -1.21 0.00 0.00 61.69 58.31 1pqx s THR 9 Cb 0.00 -1.93 0.00 0.00 -1.51 0.00 0.00 72.50 69.06 1pqx s THR 9 CO 0.00 -0.80 0.43 -2.65 -2.21 0.00 0.00 174.62 169.39 1pqx n PRO 10 N 4.01 0.54 -3.43 7.08 -0.02 -1.26 -4.21 135.00 137.71 1pqx n PRO 10 Ca 0.05 0.00 -0.26 0.00 -2.02 0.00 0.00 63.50 61.27 1pqx n PRO 10 Cb 0.37 -1.25 -0.11 0.00 -0.02 0.00 0.00 33.50 32.50 1pqx n PRO 10 CO 0.00 0.00 0.00 1.21 1.98 0.00 0.00 175.50 178.69 1pqx s ASN 11 N 0.44 2.48 0.00 2.55 2.47 -1.26 -4.76 114.94 116.86 1pqx s ASN 11 Ca 0.00 -2.07 0.00 0.00 0.42 0.00 0.00 52.86 51.21 1pqx s ASN 11 Cb 0.00 -0.16 0.00 0.00 -1.45 0.00 0.00 41.25 39.64 1pqx s ASN 11 CO 0.00 -0.29 0.00 1.57 -3.72 0.00 0.00 177.10 174.66 1pqx n HIS 12 N 4.05 0.00 0.00 0.43 -0.00 -1.26 -5.09 115.22 113.35 1pqx n HIS 12 Ca 0.12 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.30 1pqx n HIS 12 Cb 0.39 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 30.26 1pqx n HIS 12 CO 0.00 0.00 0.00 0.09 0.46 0.00 0.00 176.34 176.89 1pqx n ASN 13 N 0.00 0.00 -3.81 0.26 4.13 -1.26 -4.99 115.26 109.59 1pqx n ASN 13 Ca 0.00 0.00 -0.19 0.00 1.68 0.00 0.00 54.58 56.07 1pqx n ASN 13 Cb 0.00 0.00 -0.17 0.00 -1.54 0.00 0.00 39.78 38.07 1pqx n ASN 13 CO 0.00 0.00 0.00 0.28 0.28 0.00 0.00 177.26 177.82 1pqx s THR 14 N -1.00 0.27 0.17 3.41 -1.32 -1.26 -1.63 115.64 114.28 1pqx s THR 14 Ca 0.00 0.08 0.06 0.00 -1.21 0.00 0.00 61.69 60.62 1pqx s THR 14 Cb 0.00 -0.38 -0.04 0.00 -1.51 0.00 0.00 72.50 70.57 1pqx s THR 14 CO 0.00 0.19 0.08 0.00 -2.21 0.00 0.00 174.62 172.68 1pqx s MET 15 N 1.32 2.70 -0.20 7.08 0.23 -1.03 -4.89 119.30 124.51 1pqx s MET 15 Ca -0.05 -0.97 -0.09 0.00 -1.03 0.00 0.00 55.69 53.55 1pqx s MET 15 Cb -0.13 -2.53 -0.04 0.00 -1.53 0.00 0.00 34.83 30.59 1pqx s MET 15 CO -0.02 0.47 0.10 0.21 -2.03 0.00 0.00 175.02 173.75 1pqx s LYS 16 N -3.04 4.03 -0.36 3.16 2.20 -1.26 -1.96 119.74 122.52 1pqx s LYS 16 Ca 0.30 -0.30 -0.14 0.00 -0.36 0.00 0.00 55.97 55.46 1pqx s LYS 16 Cb -0.10 -3.35 -0.01 0.00 -1.51 0.00 0.00 37.83 32.86 1pqx s LYS 16 CO 0.21 0.20 0.29 0.42 -0.36 0.00 0.00 175.35 176.11 1pqx s ILE 17 N 0.61 5.24 -0.12 5.43 1.01 0.15 -3.25 121.20 130.28 1pqx s ILE 17 Ca 0.06 -0.24 -0.21 0.00 0.00 0.00 0.00 60.65 60.25 1pqx s ILE 17 Cb -0.12 -3.80 -0.03 0.00 0.01 0.00 0.00 42.46 38.51 1pqx s ILE 17 CO 0.01 -0.11 0.63 -0.89 0.00 0.00 0.00 174.94 174.58 1pqx s THR 18 N 1.81 5.07 0.27 2.92 2.01 -0.75 -1.93 115.64 125.04 1pqx s THR 18 Ca 0.08 1.26 0.06 0.00 0.31 0.00 0.00 61.69 63.40 1pqx s THR 18 Cb -0.17 -3.96 -0.03 0.00 0.01 0.00 0.00 72.50 68.35 1pqx s THR 18 CO 0.11 0.22 0.33 -0.76 -0.69 0.00 0.00 174.62 173.84 1pqx s LEU 19 N 1.10 4.06 0.00 4.42 1.43 -1.23 -2.20 118.68 126.26 1pqx s LEU 19 Ca 0.32 -0.11 0.13 0.00 -1.03 0.00 0.00 54.13 53.44 1pqx s LEU 19 Cb -0.16 -2.65 0.76 0.00 0.03 0.00 0.00 46.19 44.17 1pqx s LEU 19 CO 0.14 -0.16 1.25 -1.54 0.23 0.00 0.00 176.35 176.27 1pqx n SER 20 N -1.39 0.00 -4.55 2.29 3.41 -1.25 -4.58 113.62 107.55 1pqx n SER 20 Ca -0.06 -0.28 -0.41 0.00 -0.26 0.00 0.00 58.87 57.85 1pqx n SER 20 Cb 0.58 -0.07 -0.08 0.00 -0.26 0.00 0.00 64.21 64.37 1pqx n SER 20 CO 0.00 0.00 0.00 -0.70 -0.16 0.00 0.00 175.04 174.18 1pqx s GLU 21 N -2.15 3.58 -0.47 4.33 2.12 -1.26 -4.95 118.70 119.90 1pqx s GLU 21 Ca 0.18 -0.23 0.06 0.00 0.36 0.00 0.00 54.97 55.34 1pqx s GLU 21 Cb 0.09 -3.82 0.20 0.00 0.26 0.00 0.00 34.13 30.86 1pqx s GLU 21 CO 0.17 -0.65 0.62 0.43 -0.54 0.00 0.00 175.26 175.29 1pqx n SER 22 N 5.71 -2.06 0.00 -1.70 7.64 -1.26 -4.79 113.62 117.16 1pqx n SER 22 Ca -0.05 -2.80 0.00 0.00 1.01 0.00 0.00 58.87 57.02 1pqx n SER 22 Cb 0.49 0.81 0.00 0.00 -1.01 0.00 0.00 64.21 64.50 1pqx n SER 22 CO 0.00 0.00 0.00 -1.14 -3.01 0.00 0.00 175.04 170.89 1pqx n ARG 23 N 2.48 0.00 0.00 1.43 0.63 -1.26 -5.00 116.66 114.94 1pqx n ARG 23 Ca 0.20 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 57.13 1pqx n ARG 23 Cb 0.55 0.00 0.00 0.00 0.45 0.00 0.00 32.46 33.46 1pqx n ARG 23 CO 0.00 0.00 0.00 -1.91 -2.51 0.00 0.00 177.63 173.21 1pqx n GLU 24 N 0.00 0.00 0.00 -0.14 0.00 -1.26 -5.18 120.64 114.06 1pqx n GLU 24 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57.16 57.16 1pqx n GLU 24 Cb 0.07 0.00 0.00 0.00 0.00 0.00 0.00 31.44 31.51 1pqx n GLU 24 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1pqx n GLY 25 N -1.28 0.32 0.00 8.31 0.00 -1.26 -4.97 105.19 106.31 1pqx n GLY 25 Ca 0.00 -1.79 0.00 0.00 0.00 0.00 0.00 46.02 44.23 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 0.50 0.00 0.00 1.61 0.00 -1.25 -5.04 117.12 112.93 1pqx n MET 26 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57.70 57.70 1pqx n MET 26 Cb 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 33.22 33.13 1pqx n MET 26 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 175.97 178.38 1pqx n THR 27 N -0.90 0.00 -3.67 2.03 -1.04 -1.26 -5.06 114.28 104.38 1pqx n THR 27 Ca 0.00 0.00 -0.09 0.00 -2.04 0.00 0.00 64.05 61.92 1pqx n THR 27 Cb 0.00 0.00 -0.09 0.00 -1.82 0.00 0.00 70.33 68.42 1pqx n THR 27 CO 0.00 0.00 0.00 -0.94 -0.64 0.00 0.00 175.07 173.49 1pqx s SER 28 N 2.00 -0.75 -0.27 8.00 1.04 -1.26 -2.98 113.70 119.48 1pqx s SER 28 Ca 0.00 1.23 -0.24 0.00 0.48 0.00 0.00 55.95 57.42 1pqx s SER 28 Cb 0.00 1.11 0.09 0.00 0.10 0.00 0.00 66.02 67.31 1pqx s SER 28 CO 0.00 -0.22 0.80 -1.81 0.98 0.00 0.00 173.24 172.99 1pqx s ASP 29 N 1.49 -0.69 0.05 7.02 1.01 0.75 -4.94 116.67 121.36 1pqx s ASP 29 Ca -0.10 1.29 -0.03 0.00 0.71 0.00 0.00 52.55 54.43 1pqx s ASP 29 Cb -0.06 1.31 -0.04 0.00 1.01 0.00 0.00 42.92 45.13 1pqx s ASP 29 CO -0.16 -0.22 0.24 -0.89 0.21 0.00 0.00 175.17 174.35 1pqx s THR 30 N 0.52 5.35 -0.07 -1.27 2.01 -1.26 -0.65 115.64 120.26 1pqx s THR 30 Ca -0.01 -0.16 -0.01 0.00 0.31 0.00 0.00 61.69 61.82 1pqx s THR 30 Cb -0.05 -3.60 0.03 0.00 0.01 0.00 0.00 72.50 68.89 1pqx s THR 30 CO -0.04 0.21 0.00 -0.31 -0.69 0.00 0.00 174.62 173.79 1pqx s TYR 31 N -1.46 0.66 0.00 4.92 2.02 -0.91 -4.98 117.35 117.61 1pqx s TYR 31 Ca 0.33 -0.16 0.00 0.00 -0.37 0.00 0.00 57.07 56.87 1pqx s TYR 31 Cb -0.13 -0.80 0.00 0.00 -0.40 0.00 0.00 41.96 40.64 1pqx s TYR 31 CO 0.23 -0.33 0.09 0.25 -1.57 0.00 0.00 175.55 174.23 1pqx n THR 32 N 5.14 0.00 -2.75 -0.71 -2.24 -1.26 -1.47 114.28 110.99 1pqx n THR 32 Ca -0.07 -0.37 -0.09 0.00 -2.27 0.00 0.00 64.05 61.24 1pqx n THR 32 Cb 0.50 1.06 0.09 0.00 -2.10 0.00 0.00 70.33 69.88 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 -0.56 1.05 -0.96 -0.78 2.85 -1.26 -4.95 118.16 113.55 1pqx n LYS 33 Ca 0.00 -2.02 0.00 0.00 -1.05 0.00 0.00 58.31 55.24 1pqx n LYS 33 Cb 0.02 -0.93 0.00 0.00 -0.65 0.00 0.00 35.03 33.47 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 0.21 -0.28 -1.70 0.58 0.31 -1.26 -4.97 118.33 111.21 1pqx n VAL 34 Ca 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.39 1pqx n VAL 34 Cb 0.72 -0.77 0.00 0.00 -0.91 0.00 0.00 33.84 32.88 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 1.53 0.00 0.00 4.52 -0.08 -1.26 -5.07 116.55 116.19 1pqx n ASP 35 Ca 0.00 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.28 1pqx n ASP 35 Cb 0.00 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.46 1pqx n ASP 35 CO 0.00 0.00 0.00 0.47 0.12 0.00 0.00 177.20 177.79 1pqx n ASP 36 N 0.00 0.00 -2.70 1.67 9.92 -1.26 -3.25 116.55 120.93 1pqx n ASP 36 Ca 0.00 0.00 -0.06 0.00 -0.53 0.00 0.00 54.79 54.20 1pqx n ASP 36 Cb 0.00 0.00 0.09 0.00 -0.64 0.00 0.00 41.12 40.57 1pqx n ASP 36 CO 0.00 0.00 0.00 -0.24 0.13 0.00 0.00 177.20 177.09 1pqx n SER 37 N 7.22 -1.90 -4.86 -2.24 2.88 -1.26 -5.15 113.62 108.32 1pqx n SER 37 Ca 0.00 -2.73 -0.35 0.00 -1.33 0.00 0.00 58.87 54.46 1pqx n SER 37 Cb 0.00 1.48 -0.06 0.00 -0.75 0.00 0.00 64.21 64.88 1pqx n SER 37 CO 0.00 0.00 0.00 -1.10 -1.23 0.00 0.00 175.04 172.71 1pqx s GLN 38 N 0.24 3.83 0.24 -1.46 -0.21 -1.20 -5.03 119.66 116.06 1pqx s GLN 38 Ca 0.24 0.28 -0.31 0.00 0.02 0.00 0.00 55.36 55.59 1pqx s GLN 38 Cb 0.27 -2.98 -0.13 0.00 1.00 0.00 0.00 33.01 31.17 1pqx s GLN 38 CO -0.14 0.54 1.46 -2.30 -2.12 0.00 0.00 175.29 172.73 1pqx n PRO 39 N 0.90 2.15 -0.33 2.91 -0.01 -1.26 -4.81 135.00 134.56 1pqx n PRO 39 Ca -0.07 0.77 0.26 0.00 -0.01 0.00 0.00 63.50 64.45 1pqx n PRO 39 Cb 0.52 -2.46 0.50 0.00 -0.01 0.00 0.00 33.50 32.05 1pqx n PRO 39 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 175.50 175.49 1pqx h ALA 40 N 4.52 1.90 -0.95 3.55 0.00 -2.01 1.72 119.26 127.98 1pqx h ALA 40 Ca -0.45 0.26 0.17 0.00 0.00 0.00 0.00 54.91 54.89 1pqx h ALA 40 Cb 1.26 0.34 -0.08 0.00 0.00 0.00 0.00 17.79 19.32 1pqx h ALA 40 CO 0.78 -0.79 0.60 0.74 0.00 0.00 0.00 179.25 180.58 1pqx h PHE 41 N 0.08 0.89 0.00 0.00 0.04 -1.92 0.18 116.94 116.20 1pqx h PHE 41 Ca 0.77 0.03 -0.07 0.00 2.80 0.00 0.00 57.97 61.50 1pqx h PHE 41 Cb 1.89 -0.27 -0.01 0.00 2.20 0.00 0.00 35.95 39.76 1pqx h PHE 41 CO -0.11 0.27 -0.32 0.82 -0.60 0.00 0.00 178.31 178.37 1pqx h ILE 42 N 0.69 0.86 -0.79 -0.55 1.08 0.23 -2.58 117.51 116.45 1pqx h ILE 42 Ca 0.51 -1.27 -0.01 0.00 -0.39 0.00 0.00 64.86 63.70 1pqx h ILE 42 Cb 0.86 1.77 -0.04 0.00 -3.07 0.00 0.00 36.82 36.34 1pqx h ILE 42 CO -0.27 0.31 0.45 0.78 -0.69 0.00 0.00 178.15 178.73 1pqx h ASN 43 N 0.00 0.97 0.08 1.72 -0.26 -0.47 -2.37 115.58 115.25 1pqx h ASN 43 Ca -0.00 -0.07 0.02 0.00 -0.56 0.00 0.00 56.30 55.69 1pqx h ASN 43 Cb 0.74 -0.25 -0.03 0.00 -1.06 0.00 0.00 38.32 37.72 1pqx h ASN 43 CO 0.04 0.76 -0.23 -0.78 -1.06 0.00 0.00 177.43 176.17 1pqx h ASP 44 N 1.10 -0.65 -0.60 5.81 3.58 -1.37 0.91 116.42 125.19 1pqx h ASP 44 Ca 0.28 0.08 0.11 0.00 0.42 0.00 0.00 57.03 57.92 1pqx h ASP 44 Cb -0.00 0.26 -0.12 0.00 1.72 0.00 0.00 39.33 41.19 1pqx h ASP 44 CO -0.05 -0.31 -0.32 0.40 -2.88 0.00 0.00 179.24 176.08 1pqx h ILE 45 N -0.40 0.18 -0.38 2.25 2.04 -1.46 2.66 117.51 122.39 1pqx h ILE 45 Ca 0.04 0.00 -0.10 0.00 1.00 0.00 0.00 64.86 65.80 1pqx h ILE 45 Cb 0.44 0.18 -0.02 0.00 -0.74 0.00 0.00 36.82 36.69 1pqx h ILE 45 CO -0.15 0.00 -0.18 -0.07 0.00 0.00 0.00 178.15 177.74 1pqx h LEU 46 N -0.15 0.72 -0.02 1.44 3.38 -1.11 -2.48 115.31 117.10 1pqx h LEU 46 Ca 0.24 -0.24 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1pqx h LEU 46 Cb 0.55 -0.20 0.00 0.00 0.09 0.00 0.00 40.66 41.10 1pqx h LEU 46 CO -0.68 0.91 -0.05 0.29 0.09 0.00 0.00 178.44 178.99 1pqx n LYS 47 N -4.13 0.17 -2.61 1.13 5.02 0.31 -4.74 118.16 113.30 1pqx n LYS 47 Ca 0.00 -0.02 -0.43 0.00 -2.02 0.00 0.00 58.31 55.85 1pqx n LYS 47 Cb 0.40 -1.50 -0.02 0.00 -0.02 0.00 0.00 35.03 33.89 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 -2.85 4.41 -0.30 -0.18 1.01 0.87 -4.94 120.40 118.42 1pqx s VAL 48 Ca 0.19 1.59 -0.36 0.00 0.00 0.00 0.00 61.98 63.40 1pqx s VAL 48 Cb 0.19 -4.42 -0.12 0.00 0.00 0.00 0.00 36.38 32.03 1pqx s VAL 48 CO 0.52 -0.58 2.07 -0.62 0.00 0.00 0.00 175.10 176.49 1pqx n GLU 49 N 7.11 1.27 0.00 2.72 1.02 -1.26 -2.29 120.64 129.20 1pqx n GLU 49 Ca 0.12 0.39 0.00 0.00 -0.02 0.00 0.00 57.16 57.66 1pqx n GLU 49 Cb 0.47 -2.44 0.00 0.00 -0.02 0.00 0.00 31.44 29.46 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 5.82 4.76 3.80 0.62 0.00 -1.26 -4.95 105.19 113.98 1pqx n GLY 50 Ca 0.36 -0.79 -0.35 0.00 0.00 0.00 0.00 46.02 45.24 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 -0.00 4.16 -0.13 1.61 1.01 -0.97 -1.83 120.40 124.25 1pqx s VAL 51 Ca 0.00 1.51 0.05 0.00 0.00 0.00 0.00 61.98 63.54 1pqx s VAL 51 Cb 0.00 -3.71 -0.11 0.00 0.00 0.00 0.00 36.38 32.56 1pqx s VAL 51 CO 0.00 -0.13 -0.05 1.17 0.00 0.00 0.00 175.10 176.09 1pqx n LYS 52 N -0.25 1.16 -3.86 2.72 4.81 0.71 -4.82 118.16 118.63 1pqx n LYS 52 Ca 0.06 0.04 0.00 0.00 -0.87 0.00 0.00 58.31 57.54 1pqx n LYS 52 Cb 0.52 -1.29 0.01 0.00 0.02 0.00 0.00 35.03 34.29 1pqx n LYS 52 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 1pqx s SER 53 N -4.94 -0.02 0.06 3.14 0.15 -1.05 -4.89 113.70 106.13 1pqx s SER 53 Ca -0.13 -0.36 0.01 0.00 0.70 0.00 0.00 55.95 56.18 1pqx s SER 53 Cb 0.04 0.29 -0.03 0.00 -1.71 0.00 0.00 66.02 64.61 1pqx s SER 53 CO 0.39 -0.57 -0.06 -0.63 1.20 0.00 0.00 173.24 173.57 1pqx s ILE 54 N -2.25 0.48 -0.19 6.45 1.01 -0.54 -2.14 121.20 124.01 1pqx s ILE 54 Ca 0.22 -1.42 -0.04 0.00 0.00 0.00 0.00 60.65 59.41 1pqx s ILE 54 Cb -0.00 -1.02 0.06 0.00 0.01 0.00 0.00 42.46 41.52 1pqx s ILE 54 CO 0.01 -0.64 0.08 0.12 0.00 0.00 0.00 174.94 174.51 1pqx s PHE 55 N -2.44 0.46 -0.16 3.97 5.36 -0.19 -2.13 117.98 122.85 1pqx s PHE 55 Ca -0.02 -0.53 -0.15 0.00 -0.96 0.00 0.00 56.93 55.28 1pqx s PHE 55 Cb -0.03 -0.82 -0.04 0.00 -0.34 0.00 0.00 43.02 41.79 1pqx s PHE 55 CO -0.03 -0.57 0.33 -1.58 -1.46 0.00 0.00 175.22 171.91 1pqx s HIS 56 N 2.05 3.45 0.12 10.12 5.65 0.18 -0.28 115.29 136.59 1pqx s HIS 56 Ca 0.02 0.63 -0.25 0.00 0.25 0.00 0.00 55.06 55.71 1pqx s HIS 56 Cb -0.16 -2.39 0.07 0.00 -1.18 0.00 0.00 32.58 28.92 1pqx s HIS 56 CO -0.11 0.19 0.76 0.54 -0.65 0.00 0.00 174.74 175.48 1pqx s VAL 57 N 0.60 0.00 0.00 0.89 0.11 -0.89 -0.18 120.40 120.93 1pqx s VAL 57 Ca 0.18 -0.24 0.00 0.00 -2.93 0.00 0.00 61.98 58.99 1pqx s VAL 57 Cb -0.13 -1.29 0.00 0.00 -1.53 0.00 0.00 36.38 33.43 1pqx s VAL 57 CO 0.05 0.00 0.00 0.80 -3.33 0.00 0.00 175.10 172.62 1pqx n MET 58 N -0.36 0.00 -1.43 1.54 0.00 -1.16 -1.38 117.12 114.33 1pqx n MET 58 Ca -0.11 0.00 -0.33 0.00 0.00 0.00 0.00 57.70 57.26 1pqx n MET 58 Cb 0.62 0.00 0.07 0.00 0.00 0.00 0.00 33.22 33.92 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 -0.96 7.27 -3.81 6.12 5.68 -1.26 -3.91 116.55 125.68 1pqx n ASP 59 Ca 0.00 -3.78 -0.06 0.00 -0.50 0.00 0.00 54.79 50.45 1pqx n ASP 59 Cb 0.00 -0.89 -0.02 0.00 -1.14 0.00 0.00 41.12 39.07 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 -3.79 -0.19 -0.01 2.11 -0.71 -0.48 -3.50 117.98 111.41 1pqx s PHE 60 Ca 0.63 -0.22 0.01 0.00 -1.04 0.00 0.00 56.93 56.30 1pqx s PHE 60 Cb 0.50 0.68 0.01 0.00 -1.21 0.00 0.00 43.02 43.00 1pqx s PHE 60 CO -0.00 -1.11 -0.01 0.42 -1.34 0.00 0.00 175.22 173.18 1pqx s ILE 61 N -3.73 0.16 0.16 -4.49 1.09 -0.81 -2.10 121.20 111.48 1pqx s ILE 61 Ca 0.11 -0.00 0.02 0.00 -1.10 0.00 0.00 60.65 59.67 1pqx s ILE 61 Cb -0.05 -0.20 -0.04 0.00 -1.06 0.00 0.00 42.46 41.12 1pqx s ILE 61 CO 0.05 0.09 0.32 -0.94 -0.10 0.00 0.00 174.94 174.35 1pqx s SER 62 N 0.44 6.35 -0.16 3.58 1.04 0.62 0.29 113.70 125.86 1pqx s SER 62 Ca -0.04 0.24 -0.04 0.00 0.48 0.00 0.00 55.95 56.59 1pqx s SER 62 Cb -0.07 -1.94 0.07 0.00 0.10 0.00 0.00 66.02 64.18 1pqx s SER 62 CO -0.01 0.02 0.16 -0.69 0.98 0.00 0.00 173.24 173.70 1pqx s VAL 63 N -1.78 -0.22 -0.04 5.02 1.01 -0.83 -1.02 120.40 122.54 1pqx s VAL 63 Ca 0.36 -0.01 -0.06 0.00 0.00 0.00 0.00 61.98 62.27 1pqx s VAL 63 Cb -0.11 -0.54 -0.04 0.00 0.00 0.00 0.00 36.38 35.69 1pqx s VAL 63 CO 0.29 -0.14 0.20 1.51 0.00 0.00 0.00 175.10 176.96 1pqx s ASP 64 N 2.25 6.43 0.30 3.32 -4.77 -0.91 -2.45 116.67 120.84 1pqx s ASP 64 Ca 0.04 0.47 0.01 0.00 -3.30 0.00 0.00 52.55 49.77 1pqx s ASP 64 Cb -0.15 -2.06 -0.00 0.00 -1.09 0.00 0.00 42.92 39.62 1pqx s ASP 64 CO -0.09 0.31 0.04 2.29 0.70 0.00 0.00 175.17 178.42 1pqx n LYS 65 N 1.36 1.00 -3.25 2.11 2.85 -0.65 -0.21 118.16 121.37 1pqx n LYS 65 Ca -0.14 -2.34 -0.38 0.00 -1.05 0.00 0.00 58.31 54.39 1pqx n LYS 65 Cb 0.53 0.89 -0.06 0.00 -0.65 0.00 0.00 35.03 35.74 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 -3.12 4.36 0.44 -1.58 2.02 -0.76 -4.70 118.70 115.36 1pqx s GLU 66 Ca 0.06 0.55 0.25 0.00 0.02 0.00 0.00 54.97 55.85 1pqx s GLU 66 Cb 0.00 -3.44 1.28 0.00 0.10 0.00 0.00 34.13 32.07 1pqx s GLU 66 CO 0.04 0.13 1.75 -0.97 0.02 0.00 0.00 175.26 176.22 1pqx h ASN 67 N 6.75 0.29 -0.33 -0.19 -1.24 -1.94 1.09 115.58 120.02 1pqx h ASN 67 Ca -0.41 0.07 -0.02 0.00 0.71 0.00 0.00 56.30 56.65 1pqx h ASN 67 Cb 1.18 0.03 -0.02 0.00 0.73 0.00 0.00 38.32 40.24 1pqx h ASN 67 CO 0.76 0.01 0.14 0.44 -1.29 0.00 0.00 177.43 177.49 1pqx h ASP 68 N 0.24 0.50 -3.36 1.15 3.32 -1.97 -3.43 116.42 112.86 1pqx h ASP 68 Ca 0.64 -0.05 -0.46 0.00 0.02 0.00 0.00 57.03 57.17 1pqx h ASP 68 Cb 1.92 -0.13 0.05 0.00 0.22 0.00 0.00 39.33 41.40 1pqx h ASP 68 CO -0.25 0.47 0.11 0.00 -1.72 0.00 0.00 179.24 177.85 1pqx s ALA 69 N -5.23 3.44 0.53 3.45 0.00 0.38 -5.11 121.76 119.21 1pqx s ALA 69 Ca -0.08 -0.87 0.06 0.00 0.00 0.00 0.00 51.96 51.07 1pqx s ALA 69 Cb 0.16 -2.45 0.04 0.00 0.00 0.00 0.00 23.12 20.87 1pqx s ALA 69 CO 0.75 -0.79 0.46 -0.80 0.00 0.00 0.00 175.76 175.38 1pqx s ASN 70 N -4.33 4.74 -0.25 0.00 -0.87 -1.26 -4.76 114.94 108.20 1pqx s ASN 70 Ca 0.54 -1.13 -0.07 0.00 -1.57 0.00 0.00 52.86 50.63 1pqx s ASN 70 Cb -0.10 0.28 -0.16 0.00 -0.02 0.00 0.00 41.25 41.24 1pqx s ASN 70 CO 0.43 -1.08 -0.18 0.79 -2.57 0.00 0.00 177.10 174.49 1pqx n TRP 71 N -1.80 0.23 0.30 2.20 5.03 -1.26 -3.89 117.44 118.24 1pqx n TRP 71 Ca 0.02 0.07 0.18 0.00 3.03 0.00 0.00 57.50 60.80 1pqx n TRP 71 Cb 0.64 -1.03 0.95 0.00 -1.03 0.00 0.00 31.31 30.84 1pqx n TRP 71 CO 0.00 0.00 0.00 1.05 -0.03 0.00 0.00 177.69 178.71 1pqx h GLU 72 N -0.47 0.00 0.10 -0.99 -0.00 -1.98 1.35 114.58 112.59 1pqx h GLU 72 Ca -0.59 0.00 -0.26 0.00 -0.00 0.00 0.00 59.36 58.51 1pqx h GLU 72 Cb 1.75 0.00 -0.01 0.00 -0.00 0.00 0.00 28.75 30.49 1pqx h GLU 72 CO -0.21 0.00 -1.33 0.00 -0.00 0.00 0.00 179.01 177.46 1pqx h THR 73 N 0.00 1.05 -0.02 -1.06 1.03 -2.01 -3.36 112.91 108.54 1pqx h THR 73 Ca 0.02 -2.37 -0.24 0.00 -0.01 0.00 0.00 66.41 63.82 1pqx h THR 73 Cb 0.44 2.69 0.01 0.00 -1.07 0.00 0.00 68.15 70.22 1pqx h THR 73 CO -0.00 0.66 -0.94 0.58 -0.01 0.00 0.00 175.52 175.81 1pqx h VAL 74 N -0.41 1.34 -0.12 0.00 2.07 -1.35 -3.36 116.25 114.43 1pqx h VAL 74 Ca -0.30 -2.30 0.03 0.00 0.82 0.00 0.00 66.70 64.95 1pqx h VAL 74 Cb 1.67 2.33 -0.06 0.00 -1.52 0.00 0.00 31.29 33.71 1pqx h VAL 74 CO 0.03 0.70 -0.47 -0.07 0.02 0.00 0.00 177.57 177.77 1pqx h LEU 75 N 0.32 -1.51 -1.84 2.57 3.38 0.16 -0.24 115.31 118.16 1pqx h LEU 75 Ca -0.09 0.18 0.48 0.00 0.09 0.00 0.00 57.88 58.54 1pqx h LEU 75 Cb 1.57 0.59 -0.09 0.00 0.09 0.00 0.00 40.66 42.82 1pqx h LEU 75 CO 0.17 -0.42 1.14 -0.65 0.09 0.00 0.00 178.44 178.77 1pqx h PRO 76 N -0.51 0.03 0.20 1.13 0.10 -1.71 0.84 132.00 132.09 1pqx h PRO 76 Ca 0.03 -0.00 -0.28 0.00 0.10 0.00 0.00 66.00 65.85 1pqx h PRO 76 Cb 0.59 -0.01 0.03 0.00 0.10 0.00 0.00 31.00 31.72 1pqx h PRO 76 CO -0.38 0.02 -1.23 0.87 0.10 0.00 0.00 178.00 177.38 1pqx h LYS 77 N 0.03 0.43 0.01 1.05 6.56 -1.28 -3.28 116.57 120.09 1pqx h LYS 77 Ca 0.82 -0.74 0.03 0.00 -1.06 0.00 0.00 60.65 59.71 1pqx h LYS 77 Cb 3.11 0.27 -0.05 0.00 -0.57 0.00 0.00 32.23 34.99 1pqx h LYS 77 CO -0.12 1.35 -0.36 0.28 -2.06 0.00 0.00 179.45 178.54 1pqx h VAL 78 N -0.08 0.24 -0.82 0.50 2.07 0.21 -1.08 116.25 117.29 1pqx h VAL 78 Ca -0.22 0.00 0.18 0.00 0.82 0.00 0.00 66.70 67.48 1pqx h VAL 78 Cb 1.95 0.24 -0.05 0.00 -1.52 0.00 0.00 31.29 31.90 1pqx h VAL 78 CO 0.22 0.00 0.55 -0.08 0.02 0.00 0.00 177.57 178.27 1pqx h GLU 79 N -0.52 0.34 -0.69 1.57 4.81 -1.52 0.40 114.58 118.98 1pqx h GLU 79 Ca 0.06 -0.02 0.15 0.00 -0.13 0.00 0.00 59.36 59.42 1pqx h GLU 79 Cb 0.60 -0.08 -0.04 0.00 0.63 0.00 0.00 28.75 29.86 1pqx h GLU 79 CO -0.29 0.23 0.47 0.00 -0.73 0.00 0.00 179.01 178.69 1pqx h ALA 80 N 1.63 2.25 0.40 2.92 0.00 -1.25 -2.45 119.26 122.76 1pqx h ALA 80 Ca 0.41 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 55.30 1pqx h ALA 80 Cb 1.06 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.82 1pqx h ALA 80 CO -0.13 -0.43 -0.28 0.28 0.00 0.00 0.00 179.25 178.68 1pqx h VAL 81 N 0.28 0.00 -0.26 0.00 2.07 -0.89 -2.65 116.25 114.81 1pqx h VAL 81 Ca 0.33 0.00 -0.13 0.00 0.82 0.00 0.00 66.70 67.72 1pqx h VAL 81 Cb 0.91 0.00 -0.08 0.00 -1.52 0.00 0.00 31.29 30.60 1pqx h VAL 81 CO -0.08 0.00 0.17 0.49 0.02 0.00 0.00 177.57 178.17 1pqx n PHE 82 N -4.10 0.80 -3.13 1.57 3.01 -1.08 -4.48 117.46 110.05 1pqx n PHE 82 Ca -0.08 -0.84 0.01 0.00 1.01 0.00 0.00 57.45 57.55 1pqx n PHE 82 Cb 0.28 -0.43 -0.01 0.00 -0.01 0.00 0.00 39.48 39.31 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 -0.87 0.70 0.00 -1.08 2.12 -0.94 -4.81 118.70 113.82 1pqx s GLU 83 Ca 0.15 -0.22 0.00 0.00 0.36 0.00 0.00 54.97 55.26 1pqx s GLU 83 Cb 0.13 0.09 0.00 0.00 0.26 0.00 0.00 34.13 34.60 1pqx s GLU 83 CO 0.03 -1.02 0.11 1.47 -0.54 0.00 0.00 175.26 175.30 1pqx n LEU 84 N 4.31 0.00 -3.37 2.70 -0.00 -1.25 -4.45 117.00 114.94 1pqx n LEU 84 Ca 0.10 -0.50 -0.16 0.00 -0.00 0.00 0.00 56.01 55.45 1pqx n LEU 84 Cb 0.58 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 44.00 1pqx n LEU 84 CO -0.01 0.57 -0.13 -0.62 -0.00 0.00 0.00 177.39 177.20 1pqx n GLU 85 N 0.00 -0.77 0.00 1.47 -0.58 -1.26 -4.88 120.64 114.62 1pqx n GLU 85 Ca 0.00 0.25 0.00 0.00 -0.42 0.00 0.00 57.16 56.99 1pqx n GLU 85 Cb 0.39 -1.09 0.00 0.00 -0.57 0.00 0.00 31.44 30.17 1pqx n GLU 85 CO 0.00 0.00 0.00 1.58 -0.48 0.00 0.00 177.13 178.23 1pqx n HIS 86 N -2.00 0.00 -1.98 -0.32 -0.00 -1.26 -4.89 115.22 104.77 1pqx n HIS 86 Ca -0.15 0.00 -0.01 0.00 -0.00 0.00 0.00 57.72 57.56 1pqx n HIS 86 Cb 0.35 -0.07 0.00 0.00 -0.00 0.00 0.00 29.99 30.28 1pqx n HIS 86 CO 0.00 0.00 0.00 -2.39 -0.00 0.00 0.00 176.34 173.95 1pqx n HIS 87 N -0.72 -3.51 -0.66 1.57 -0.00 -1.26 -5.05 115.22 105.59 1pqx n HIS 87 Ca 0.00 -0.05 0.00 0.00 -0.00 0.00 0.00 57.72 57.67 1pqx n HIS 87 Cb 0.00 -0.03 0.00 0.00 -0.00 0.00 0.00 29.99 29.96 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 -1.57 0.00 -1.66 -1.40 1.44 -1.26 -5.09 115.22 105.68 1pqx n HIS 88 Ca 0.01 0.00 -0.46 0.00 -2.01 0.00 0.00 57.72 55.26 1pqx n HIS 88 Cb 0.02 0.00 -0.03 0.00 0.12 0.00 0.00 29.99 30.10 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 0.00 2.11 -1.85 -1.40 8.25 -1.26 -4.84 115.22 116.23 1pqx n HIS 89 Ca 0.00 0.41 -0.43 0.00 -0.26 0.00 0.00 57.72 57.45 1pqx n HIS 89 Cb 0.14 -2.47 -0.03 0.00 1.12 0.00 0.00 29.99 28.76 1pqx n HIS 89 CO 0.00 0.00 0.00 -1.01 0.64 0.00 0.00 176.34 175.97 1pqx s HIS 90 N 0.23 1.61 0.00 4.41 0.09 -1.26 -5.23 115.29 115.14 1pqx s HIS 90 Ca 0.72 0.29 0.00 0.00 -0.00 0.00 0.00 55.06 56.07 1pqx s HIS 90 Cb -0.68 -4.04 0.00 0.00 -0.00 0.00 0.00 32.58 27.86 1pqx s HIS 90 CO 0.46 -3.94 0.00 0.72 -0.00 0.00 0.00 174.74 171.98