#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pqx s LYS 2 N 0.00 0.97 -0.47 0.03 -0.14 -1.26 -4.75 119.74 114.12 1pqx s LYS 2 Ca 0.00 -1.43 -0.28 0.00 -1.36 0.00 0.00 55.97 52.90 1pqx s LYS 2 Cb 0.00 -0.27 0.03 0.00 -1.68 0.00 0.00 37.83 35.91 1pqx s LYS 2 CO 0.00 -0.05 1.11 0.42 -0.76 0.00 0.00 175.35 176.06 1pqx s ILE 3 N -3.61 4.26 -0.08 2.17 1.01 -1.26 -4.25 121.20 119.43 1pqx s ILE 3 Ca 0.17 1.18 0.15 0.00 0.00 0.00 0.00 60.65 62.16 1pqx s ILE 3 Cb 0.05 -4.57 -0.23 0.00 0.01 0.00 0.00 42.46 37.72 1pqx s ILE 3 CO -0.01 -0.96 0.23 -0.38 0.00 0.00 0.00 174.94 173.82 1pqx n ILE 4 N 6.74 0.45 -3.58 2.92 2.08 -0.69 -5.00 119.36 122.29 1pqx n ILE 4 Ca 0.11 -0.49 -0.02 0.00 0.56 0.00 0.00 62.75 62.91 1pqx n ILE 4 Cb 0.49 -0.19 -0.06 0.00 -0.75 0.00 0.00 39.64 39.14 1pqx n ILE 4 CO 0.00 0.00 0.00 -0.44 0.56 0.00 0.00 176.55 176.67 1pqx s SER 5 N -4.32 -0.73 0.66 4.38 0.01 -1.25 -5.02 113.70 107.43 1pqx s SER 5 Ca -0.07 1.09 0.04 0.00 1.31 0.00 0.00 55.95 58.32 1pqx s SER 5 Cb 0.08 1.56 0.12 0.00 0.21 0.00 0.00 66.02 67.99 1pqx s SER 5 CO 0.66 -0.16 0.91 -0.63 0.41 0.00 0.00 173.24 174.43 1pqx s ILE 6 N 1.98 2.10 -0.14 1.44 1.01 -1.26 -1.76 121.20 124.56 1pqx s ILE 6 Ca -0.07 -0.78 -0.04 0.00 0.00 0.00 0.00 60.65 59.76 1pqx s ILE 6 Cb -0.06 -2.32 0.06 0.00 0.01 0.00 0.00 42.46 40.15 1pqx s ILE 6 CO -0.17 0.00 0.14 -0.94 0.00 0.00 0.00 174.94 173.96 1pqx s SER 7 N -4.73 1.56 -0.02 3.58 1.04 -1.23 -4.96 113.70 108.94 1pqx s SER 7 Ca 0.65 -0.20 -0.11 0.00 0.48 0.00 0.00 55.95 56.77 1pqx s SER 7 Cb -0.05 0.05 -0.05 0.00 0.10 0.00 0.00 66.02 66.07 1pqx s SER 7 CO 0.42 -0.31 0.33 -1.83 0.98 0.00 0.00 173.24 172.83 1pqx s GLU 8 N 2.23 3.75 0.24 4.02 -1.05 -1.26 -4.40 118.70 122.23 1pqx s GLU 8 Ca 0.04 0.21 -0.03 0.00 -0.15 0.00 0.00 54.97 55.03 1pqx s GLU 8 Cb -0.14 -3.18 -0.02 0.00 -0.44 0.00 0.00 34.13 30.35 1pqx s GLU 8 CO -0.08 0.70 0.28 0.95 0.95 0.00 0.00 175.26 178.05 1pqx s THR 9 N -1.12 0.00 -0.76 1.83 -4.23 -1.26 -5.03 115.64 105.07 1pqx s THR 9 Ca 0.23 -1.80 0.21 0.00 -1.18 0.00 0.00 61.69 59.15 1pqx s THR 9 Cb -0.15 -2.44 0.20 0.00 1.34 0.00 0.00 72.50 71.45 1pqx s THR 9 CO 0.12 0.00 1.63 -2.65 -0.54 0.00 0.00 174.62 173.18 1pqx n PRO 10 N -0.37 0.10 -3.56 3.99 -0.02 -1.26 -4.53 135.00 129.35 1pqx n PRO 10 Ca 0.01 0.30 -0.41 0.00 -2.02 0.00 0.00 63.50 61.39 1pqx n PRO 10 Cb 0.64 -1.68 -0.11 0.00 -0.02 0.00 0.00 33.50 32.33 1pqx n PRO 10 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 1pqx s ASN 11 N -3.65 5.85 -1.04 2.55 4.22 -1.26 -5.03 114.94 116.59 1pqx s ASN 11 Ca 0.07 -0.71 -0.12 0.00 -2.14 0.00 0.00 52.86 49.96 1pqx s ASN 11 Cb 0.10 -2.08 0.24 0.00 1.28 0.00 0.00 41.25 40.80 1pqx s ASN 11 CO 0.37 -0.31 1.05 -1.38 -2.04 0.00 0.00 177.10 174.79 1pqx s HIS 12 N 1.64 3.99 0.00 1.54 -3.43 -1.26 -4.41 115.29 113.35 1pqx s HIS 12 Ca 0.04 -2.37 0.00 0.00 -0.80 0.00 0.00 55.06 51.94 1pqx s HIS 12 Cb -0.18 -3.91 0.00 0.00 -1.43 0.00 0.00 32.58 27.06 1pqx s HIS 12 CO 0.08 -1.04 0.00 -1.71 -2.00 0.00 0.00 174.74 170.07 1pqx n ASN 13 N 3.59 0.00 -3.71 7.38 2.85 -1.26 -4.60 115.26 119.50 1pqx n ASN 13 Ca 0.22 0.00 -0.13 0.00 -0.11 0.00 0.00 54.58 54.57 1pqx n ASN 13 Cb 0.42 0.00 -0.13 0.00 1.24 0.00 0.00 39.78 41.31 1pqx n ASN 13 CO 0.00 0.00 0.00 0.28 -2.11 0.00 0.00 177.26 175.43 1pqx s THR 14 N -1.00 -0.11 0.16 -0.44 -1.32 -1.26 0.35 115.64 112.02 1pqx s THR 14 Ca 0.00 0.17 0.06 0.00 -1.21 0.00 0.00 61.69 60.71 1pqx s THR 14 Cb 0.00 -0.40 -0.04 0.00 -1.51 0.00 0.00 72.50 70.55 1pqx s THR 14 CO 0.00 0.07 0.04 -0.04 -2.21 0.00 0.00 174.62 172.48 1pqx s MET 15 N 1.48 2.57 -0.26 7.08 -1.94 -1.02 -4.90 119.30 122.30 1pqx s MET 15 Ca -0.07 -1.00 -0.07 0.00 -1.71 0.00 0.00 55.69 52.83 1pqx s MET 15 Cb -0.11 -2.47 -0.02 0.00 2.01 0.00 0.00 34.83 34.25 1pqx s MET 15 CO -0.09 0.47 0.07 0.15 -0.01 0.00 0.00 175.02 175.62 1pqx s LYS 16 N -2.91 3.51 -0.25 2.03 1.02 -1.26 -1.82 119.74 120.06 1pqx s LYS 16 Ca 0.28 -0.57 -0.14 0.00 0.02 0.00 0.00 55.97 55.56 1pqx s LYS 16 Cb -0.10 -3.33 -0.04 0.00 -0.52 0.00 0.00 37.83 33.84 1pqx s LYS 16 CO 0.20 -0.25 0.34 0.42 -0.92 0.00 0.00 175.35 175.13 1pqx s ILE 17 N 1.59 5.22 -0.17 2.17 1.01 0.01 -3.49 121.20 127.54 1pqx s ILE 17 Ca 0.06 0.52 -0.23 0.00 0.00 0.00 0.00 60.65 61.00 1pqx s ILE 17 Cb -0.16 -3.67 -0.02 0.00 0.01 0.00 0.00 42.46 38.63 1pqx s ILE 17 CO 0.03 0.21 0.72 -0.89 0.00 0.00 0.00 174.94 175.02 1pqx s THR 18 N 1.72 4.97 0.00 2.92 2.01 -0.72 -2.44 115.64 124.09 1pqx s THR 18 Ca 0.14 1.41 0.00 0.00 0.31 0.00 0.00 61.69 63.55 1pqx s THR 18 Cb -0.15 -4.04 0.00 0.00 0.01 0.00 0.00 72.50 68.32 1pqx s THR 18 CO 0.09 0.10 0.00 0.18 -0.69 0.00 0.00 174.62 174.29 1pqx n LEU 19 N 4.94 0.00 0.00 4.42 4.77 -1.26 -1.71 117.00 128.16 1pqx n LEU 19 Ca 0.01 0.00 0.03 0.00 -0.03 0.00 0.00 56.01 56.02 1pqx n LEU 19 Cb 0.50 0.00 0.17 0.00 -2.33 0.00 0.00 43.42 41.75 1pqx n LEU 19 CO 0.46 0.00 0.47 -1.20 -1.33 0.00 0.00 177.39 175.79 1pqx n SER 20 N 0.00 0.00 -2.75 -1.43 7.64 -1.26 -4.65 113.62 111.17 1pqx n SER 20 Ca 0.00 0.02 -0.01 0.00 1.01 0.00 0.00 58.87 59.89 1pqx n SER 20 Cb 0.00 -0.15 -0.01 0.00 -1.01 0.00 0.00 64.21 63.04 1pqx n SER 20 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 1pqx n GLU 21 N -1.15 -3.39 -0.51 1.43 1.02 -1.26 -5.04 120.64 111.74 1pqx n GLU 21 Ca 0.04 2.72 -0.00 0.00 -0.02 0.00 0.00 57.16 59.89 1pqx n GLU 21 Cb 0.04 -4.88 0.00 0.00 -0.02 0.00 0.00 31.44 26.58 1pqx n GLU 21 CO 0.00 0.00 0.00 0.43 1.18 0.00 0.00 177.13 178.74 1pqx n SER 22 N 0.97 0.02 -3.36 1.62 7.64 -1.26 -4.91 113.62 114.33 1pqx n SER 22 Ca -0.07 -1.02 -0.32 0.00 1.01 0.00 0.00 58.87 58.47 1pqx n SER 22 Cb 0.16 -0.01 -0.03 0.00 -1.01 0.00 0.00 64.21 63.32 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 -1.03 2.19 -3.89 1.43 3.00 -1.26 -4.57 116.66 112.54 1pqx n ARG 23 Ca 0.00 -1.76 -0.27 0.00 -0.01 0.00 0.00 57.85 55.81 1pqx n ARG 23 Cb 0.01 -2.70 -0.04 0.00 0.00 0.00 0.00 32.46 29.73 1pqx n ARG 23 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.63 178.02 1pqx n GLU 24 N 5.07 -0.75 0.00 5.56 1.02 -1.26 -4.72 120.64 125.56 1pqx n GLU 24 Ca 0.51 -0.01 0.00 0.00 -0.02 0.00 0.00 57.16 57.64 1pqx n GLU 24 Cb 0.24 -2.15 0.00 0.00 -0.02 0.00 0.00 31.44 29.51 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 -2.00 0.17 2.53 0.62 0.00 -1.11 -4.83 105.19 100.57 1pqx n GLY 25 Ca -0.17 0.12 0.00 0.00 0.00 0.00 0.00 46.02 45.97 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 -1.81 0.00 1.61 0.00 -1.14 -2.84 117.12 112.93 1pqx n MET 26 Ca 0.00 0.22 0.00 0.00 0.00 0.00 0.00 57.70 57.92 1pqx n MET 26 Cb 0.00 -3.61 0.00 0.00 0.00 0.00 0.00 33.22 29.61 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 -0.91 0.00 -3.59 1.12 -1.04 -1.26 -4.87 114.28 103.72 1pqx n THR 27 Ca 0.00 0.00 -0.16 0.00 -2.04 0.00 0.00 64.05 61.85 1pqx n THR 27 Cb 0.22 0.00 -0.07 0.00 -1.82 0.00 0.00 70.33 68.66 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 -4.00 -0.67 0.07 8.00 1.04 -1.26 -2.73 113.70 114.15 1pqx s SER 28 Ca 0.00 1.04 -0.26 0.00 0.48 0.00 0.00 55.95 57.21 1pqx s SER 28 Cb 0.00 0.98 0.08 0.00 0.10 0.00 0.00 66.02 67.18 1pqx s SER 28 CO 0.00 -0.41 0.67 -1.81 0.98 0.00 0.00 173.24 172.67 1pqx s ASP 29 N -0.38 -0.57 -0.06 7.02 1.01 -0.20 -4.96 116.67 118.53 1pqx s ASP 29 Ca -0.05 0.23 0.01 0.00 0.71 0.00 0.00 52.55 53.44 1pqx s ASP 29 Cb -0.03 0.55 0.02 0.00 1.01 0.00 0.00 42.92 44.47 1pqx s ASP 29 CO 0.05 -0.80 -0.07 0.28 0.21 0.00 0.00 175.17 174.84 1pqx s THR 30 N -2.83 0.76 -0.17 -1.27 -1.32 -1.26 0.62 115.64 110.17 1pqx s THR 30 Ca -0.02 -0.23 -0.05 0.00 -1.21 0.00 0.00 61.69 60.17 1pqx s THR 30 Cb -0.01 -0.76 -0.03 0.00 -1.51 0.00 0.00 72.50 70.19 1pqx s THR 30 CO -0.05 0.28 0.01 -0.31 -2.21 0.00 0.00 174.62 172.34 1pqx s TYR 31 N 0.99 3.11 -0.29 9.09 2.02 -0.71 -4.94 117.35 126.63 1pqx s TYR 31 Ca -0.10 -0.20 0.03 0.00 -0.37 0.00 0.00 57.07 56.44 1pqx s TYR 31 Cb -0.14 -2.03 0.05 0.00 -0.40 0.00 0.00 41.96 39.43 1pqx s TYR 31 CO 0.00 -0.01 0.80 0.25 -1.57 0.00 0.00 175.55 175.02 1pqx n THR 32 N 3.68 0.45 0.00 -0.71 -2.24 -1.26 -2.02 114.28 112.18 1pqx n THR 32 Ca -0.17 -0.73 0.00 0.00 -2.27 0.00 0.00 64.05 60.88 1pqx n THR 32 Cb 0.52 0.81 0.00 0.00 -2.10 0.00 0.00 70.33 69.56 1pqx n THR 32 CO 0.00 0.00 0.00 1.17 -0.57 0.00 0.00 175.07 175.67 1pqx n LYS 33 N -0.03 0.00 -3.12 -0.78 4.81 -1.26 -4.99 118.16 112.79 1pqx n LYS 33 Ca 0.02 0.00 0.04 0.00 -0.87 0.00 0.00 58.31 57.50 1pqx n LYS 33 Cb 0.17 0.00 -0.00 0.00 0.02 0.00 0.00 35.03 35.22 1pqx n LYS 33 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 1pqx s VAL 34 N 1.05 -0.69 0.00 3.15 1.01 -1.26 -4.76 120.40 118.90 1pqx s VAL 34 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61.98 61.98 1pqx s VAL 34 Cb 0.00 -0.53 0.00 0.00 0.00 0.00 0.00 36.38 35.85 1pqx s VAL 34 CO 0.00 0.00 0.00 -0.67 0.00 0.00 0.00 175.10 174.43 1pqx n ASP 35 N 5.02 0.96 0.00 3.32 -0.08 -1.26 -4.96 116.55 119.56 1pqx n ASP 35 Ca 0.07 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.35 1pqx n ASP 35 Cb 0.56 0.00 0.00 0.00 2.34 0.00 0.00 41.12 44.02 1pqx n ASP 35 CO 0.00 0.00 0.00 -0.67 0.12 0.00 0.00 177.20 176.65 1pqx n ASP 36 N 0.00 -2.10 -0.87 1.67 2.03 -1.26 -1.90 116.55 114.12 1pqx n ASP 36 Ca 0.00 0.00 -0.11 0.00 0.52 0.00 0.00 54.79 55.20 1pqx n ASP 36 Cb 0.00 -2.52 -0.05 0.00 -0.72 0.00 0.00 41.12 37.83 1pqx n ASP 36 CO 0.00 0.00 0.00 -1.54 -1.92 0.00 0.00 177.20 173.74 1pqx n SER 37 N -0.33 -4.88 -3.76 1.67 3.41 -1.26 -4.97 113.62 103.51 1pqx n SER 37 Ca 0.00 0.28 -0.27 0.00 -0.26 0.00 0.00 58.87 58.63 1pqx n SER 37 Cb 0.16 -3.38 0.23 0.00 -0.26 0.00 0.00 64.21 60.96 1pqx n SER 37 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1pqx n GLN 38 N -2.00 -3.13 -2.25 4.33 10.64 -0.80 -4.86 117.38 119.32 1pqx n GLN 38 Ca -0.11 -0.92 -0.42 0.00 -1.83 0.00 0.00 57.00 53.72 1pqx n GLN 38 Cb 0.46 -1.79 -0.03 0.00 -0.86 0.00 0.00 30.24 28.02 1pqx n GLN 38 CO 0.00 0.00 0.00 -2.14 -1.83 0.00 0.00 177.06 173.09 1pqx s PRO 39 N -4.18 4.29 0.39 2.61 0.02 -1.26 -4.88 135.00 132.00 1pqx s PRO 39 Ca 0.56 1.94 0.20 0.00 0.02 0.00 0.00 61.00 63.72 1pqx s PRO 39 Cb -0.13 -3.55 1.18 0.00 0.02 0.00 0.00 34.50 32.02 1pqx s PRO 39 CO 0.53 -0.55 1.69 0.00 -0.33 0.00 0.00 177.00 178.34 1pqx h ALA 40 N 7.72 2.25 -0.75 -1.55 0.00 -1.99 1.41 119.26 126.34 1pqx h ALA 40 Ca -0.38 0.12 0.17 0.00 0.00 0.00 0.00 54.91 54.82 1pqx h ALA 40 Cb 1.18 0.12 -0.05 0.00 0.00 0.00 0.00 17.79 19.04 1pqx h ALA 40 CO 0.90 -0.80 0.51 0.74 0.00 0.00 0.00 179.25 180.59 1pqx h PHE 41 N 0.29 0.39 0.00 0.00 0.04 -1.96 0.47 116.94 116.17 1pqx h PHE 41 Ca 0.71 0.01 0.00 0.00 2.80 0.00 0.00 57.97 61.49 1pqx h PHE 41 Cb 1.85 -0.12 0.00 0.00 2.20 0.00 0.00 35.95 39.88 1pqx h PHE 41 CO -0.01 0.14 0.00 0.82 -0.60 0.00 0.00 178.31 178.66 1pqx h ILE 42 N 0.32 0.00 -0.66 -0.55 1.08 0.16 -3.09 117.51 114.77 1pqx h ILE 42 Ca 0.37 -0.91 -0.03 0.00 -0.39 0.00 0.00 64.86 63.90 1pqx h ILE 42 Cb 0.98 1.91 -0.03 0.00 -3.07 0.00 0.00 36.82 36.61 1pqx h ILE 42 CO -0.10 0.00 0.30 0.78 -0.69 0.00 0.00 178.15 178.43 1pqx h ASN 43 N 0.00 0.87 -0.05 1.72 -0.26 0.15 -2.21 115.58 115.80 1pqx h ASN 43 Ca 0.00 -0.10 0.02 0.00 -0.56 0.00 0.00 56.30 55.66 1pqx h ASN 43 Cb 0.92 -0.22 -0.02 0.00 -1.06 0.00 0.00 38.32 37.94 1pqx h ASN 43 CO 0.00 0.75 -0.06 -0.78 -1.06 0.00 0.00 177.43 176.28 1pqx h ASP 44 N 0.95 -0.19 -0.48 5.81 3.58 -1.44 0.18 116.42 124.83 1pqx h ASP 44 Ca 0.23 0.04 0.10 0.00 0.42 0.00 0.00 57.03 57.81 1pqx h ASP 44 Cb 0.13 0.09 -0.10 0.00 1.72 0.00 0.00 39.33 41.17 1pqx h ASP 44 CO -0.03 -0.09 -0.22 0.40 -2.88 0.00 0.00 179.24 176.43 1pqx h ILE 45 N -0.09 0.35 -0.55 2.25 2.04 -1.51 3.07 117.51 123.07 1pqx h ILE 45 Ca 0.04 0.00 -0.07 0.00 1.00 0.00 0.00 64.86 65.83 1pqx h ILE 45 Cb 0.14 0.35 -0.02 0.00 -0.74 0.00 0.00 36.82 36.55 1pqx h ILE 45 CO -0.10 0.00 0.04 -0.07 0.00 0.00 0.00 178.15 178.03 1pqx h LEU 46 N -0.12 0.88 -0.01 1.44 3.38 -1.09 -2.19 115.31 117.60 1pqx h LEU 46 Ca 0.23 -0.21 0.00 0.00 0.09 0.00 0.00 57.88 57.99 1pqx h LEU 46 Cb 0.47 -0.23 0.00 0.00 0.09 0.00 0.00 40.66 40.98 1pqx h LEU 46 CO -0.55 0.91 -0.19 0.29 0.09 0.00 0.00 178.44 178.98 1pqx n LYS 47 N -4.22 0.02 -2.59 1.13 5.02 0.60 -4.80 118.16 113.33 1pqx n LYS 47 Ca 0.03 -0.01 -0.43 0.00 -2.02 0.00 0.00 58.31 55.89 1pqx n LYS 47 Cb 0.30 -1.50 -0.02 0.00 -0.02 0.00 0.00 35.03 33.78 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 -2.98 4.56 0.17 -0.18 1.01 1.01 -4.96 120.40 119.02 1pqx s VAL 48 Ca 0.13 1.86 -0.33 0.00 0.00 0.00 0.00 61.98 63.64 1pqx s VAL 48 Cb 0.18 -4.20 -0.15 0.00 0.00 0.00 0.00 36.38 32.22 1pqx s VAL 48 CO 0.59 -0.05 1.25 -0.62 0.00 0.00 0.00 175.10 176.28 1pqx n GLU 49 N 5.51 1.38 0.00 2.72 4.71 -1.26 -2.46 120.64 131.23 1pqx n GLU 49 Ca 0.11 0.49 0.00 0.00 -0.01 0.00 0.00 57.16 57.75 1pqx n GLU 49 Cb 0.47 -2.05 0.00 0.00 -1.01 0.00 0.00 31.44 28.85 1pqx n GLU 49 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 1pqx n GLY 50 N 2.17 3.23 3.74 0.62 0.00 -1.26 -4.87 105.19 108.82 1pqx n GLY 50 Ca 0.15 -1.05 -0.40 0.00 0.00 0.00 0.00 46.02 44.72 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 -0.06 4.15 -0.16 1.61 1.01 -1.03 -1.85 120.40 124.07 1pqx s VAL 51 Ca 0.00 2.06 0.09 0.00 0.00 0.00 0.00 61.98 64.13 1pqx s VAL 51 Cb 0.00 -4.31 -0.16 0.00 0.00 0.00 0.00 36.38 31.91 1pqx s VAL 51 CO 0.00 0.44 -0.02 1.17 0.00 0.00 0.00 175.10 176.70 1pqx n LYS 52 N 1.82 1.25 -3.99 2.72 4.81 -0.01 -4.85 118.16 119.92 1pqx n LYS 52 Ca -0.01 0.03 0.02 0.00 -0.87 0.00 0.00 58.31 57.49 1pqx n LYS 52 Cb 0.47 -1.38 0.01 0.00 0.02 0.00 0.00 35.03 34.16 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 -5.12 0.00 0.03 3.14 1.04 -1.08 -4.90 113.70 106.81 1pqx s SER 53 Ca -0.13 -0.21 -0.02 0.00 0.48 0.00 0.00 55.95 56.07 1pqx s SER 53 Cb 0.05 0.15 -0.02 0.00 0.10 0.00 0.00 66.02 66.30 1pqx s SER 53 CO 0.55 -0.31 0.01 -0.63 0.98 0.00 0.00 173.24 173.84 1pqx s ILE 54 N -2.03 0.14 -0.20 -1.02 1.01 -0.85 -2.08 121.20 116.17 1pqx s ILE 54 Ca 0.29 -1.15 -0.05 0.00 0.00 0.00 0.00 60.65 59.75 1pqx s ILE 54 Cb -0.01 -0.70 0.07 0.00 0.01 0.00 0.00 42.46 41.83 1pqx s ILE 54 CO -0.01 -0.63 0.10 0.12 0.00 0.00 0.00 174.94 174.52 1pqx s PHE 55 N -2.27 0.21 -0.01 3.97 5.36 -0.30 -1.73 117.98 123.20 1pqx s PHE 55 Ca -0.08 -0.44 -0.10 0.00 -0.96 0.00 0.00 56.93 55.35 1pqx s PHE 55 Cb -0.04 -0.73 -0.05 0.00 -0.34 0.00 0.00 43.02 41.86 1pqx s PHE 55 CO -0.04 -0.59 0.31 -1.58 -1.46 0.00 0.00 175.22 171.86 1pqx s HIS 56 N 2.13 3.63 0.17 10.12 5.65 0.20 -0.96 115.29 136.24 1pqx s HIS 56 Ca 0.04 0.74 -0.24 0.00 0.25 0.00 0.00 55.06 55.85 1pqx s HIS 56 Cb -0.16 -2.10 0.06 0.00 -1.18 0.00 0.00 32.58 29.19 1pqx s HIS 56 CO -0.16 0.63 0.75 0.54 -0.65 0.00 0.00 174.74 175.86 1pqx s VAL 57 N -1.19 0.00 0.00 0.89 0.11 -0.93 -1.04 120.40 118.25 1pqx s VAL 57 Ca 0.25 -0.43 0.00 0.00 -2.93 0.00 0.00 61.98 58.87 1pqx s VAL 57 Cb -0.14 -1.49 0.00 0.00 -1.53 0.00 0.00 36.38 33.22 1pqx s VAL 57 CO 0.13 0.00 0.00 1.15 -3.33 0.00 0.00 175.10 173.05 1pqx n MET 58 N -0.40 0.00 -2.76 1.54 0.00 -1.10 -1.05 117.12 113.35 1pqx n MET 58 Ca -0.10 0.00 -0.03 0.00 0.00 0.00 0.00 57.70 57.58 1pqx n MET 58 Cb 0.62 0.00 0.06 0.00 0.00 0.00 0.00 33.22 33.90 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 0.41 0.80 -3.54 3.17 5.75 -1.26 -2.74 116.55 119.14 1pqx n ASP 59 Ca 0.00 -2.23 -0.14 0.00 -0.01 0.00 0.00 54.79 52.40 1pqx n ASP 59 Cb 0.00 -0.19 -0.05 0.00 -1.03 0.00 0.00 41.12 39.84 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 -2.73 -0.52 -0.09 2.11 -0.12 -0.21 -4.06 117.98 112.35 1pqx s PHE 60 Ca 0.24 0.84 0.01 0.00 -0.05 0.00 0.00 56.93 57.97 1pqx s PHE 60 Cb 0.38 0.44 -0.02 0.00 -0.63 0.00 0.00 43.02 43.19 1pqx s PHE 60 CO -0.04 -0.51 -0.13 0.42 -0.05 0.00 0.00 175.22 174.91 1pqx s ILE 61 N -1.38 3.08 -0.34 -4.49 1.01 -1.02 -2.18 121.20 115.88 1pqx s ILE 61 Ca -0.06 -0.68 -0.09 0.00 0.00 0.00 0.00 60.65 59.82 1pqx s ILE 61 Cb -0.00 -2.25 0.02 0.00 0.01 0.00 0.00 42.46 40.24 1pqx s ILE 61 CO 0.05 0.55 0.15 -0.55 0.00 0.00 0.00 174.94 175.14 1pqx s SER 62 N -0.14 5.48 -0.47 3.58 0.15 -0.13 -0.81 113.70 121.36 1pqx s SER 62 Ca -0.01 -0.93 -0.16 0.00 0.70 0.00 0.00 55.95 55.55 1pqx s SER 62 Cb -0.14 -1.95 0.06 0.00 -1.71 0.00 0.00 66.02 62.29 1pqx s SER 62 CO 0.03 -0.31 0.41 -0.69 1.20 0.00 0.00 173.24 173.89 1pqx s VAL 63 N 1.51 5.19 -0.06 4.45 1.01 -0.76 -1.16 120.40 130.58 1pqx s VAL 63 Ca 0.01 -0.91 -0.12 0.00 0.00 0.00 0.00 61.98 60.96 1pqx s VAL 63 Cb -0.19 -4.12 -0.05 0.00 0.00 0.00 0.00 36.38 32.02 1pqx s VAL 63 CO 0.05 -0.57 0.29 1.51 0.00 0.00 0.00 175.10 176.39 1pqx s ASP 64 N 2.47 6.61 0.09 3.32 1.47 -0.88 -2.44 116.67 127.31 1pqx s ASP 64 Ca 0.06 0.73 0.00 0.00 1.18 0.00 0.00 52.55 54.52 1pqx s ASP 64 Cb -0.23 -2.18 0.00 0.00 -0.34 0.00 0.00 42.92 40.18 1pqx s ASP 64 CO 0.08 0.33 0.02 2.29 0.68 0.00 0.00 175.17 178.57 1pqx n LYS 65 N 2.08 1.65 0.00 2.11 2.85 0.16 -0.83 118.16 126.17 1pqx n LYS 65 Ca -0.16 -0.59 0.00 0.00 -1.05 0.00 0.00 58.31 56.51 1pqx n LYS 65 Cb 0.53 0.13 0.00 0.00 -0.65 0.00 0.00 35.03 35.04 1pqx n LYS 65 CO 0.00 0.00 0.00 0.39 -0.05 0.00 0.00 177.40 177.74 1pqx n GLU 66 N -0.38 1.88 -0.13 -1.58 1.02 -0.77 -4.60 120.64 116.08 1pqx n GLU 66 Ca -0.02 0.00 -0.10 0.00 -0.02 0.00 0.00 57.16 57.02 1pqx n GLU 66 Cb 0.10 0.00 -0.01 0.00 -0.02 0.00 0.00 31.44 31.51 1pqx n GLU 66 CO 0.00 0.00 0.00 -2.95 1.18 0.00 0.00 177.13 175.36 1pqx h ASN 67 N 0.00 0.60 0.00 1.62 7.08 -1.93 -3.45 115.58 119.51 1pqx h ASN 67 Ca 0.00 -0.25 0.00 0.00 -3.08 0.00 0.00 56.30 52.97 1pqx h ASN 67 Cb 0.00 -0.16 0.00 0.00 -2.08 0.00 0.00 38.32 36.08 1pqx h ASN 67 CO 0.00 0.69 0.00 -0.67 -2.08 0.00 0.00 177.43 175.37 1pqx n ASP 68 N -4.56 -0.36 0.00 6.14 2.03 -1.26 -4.78 116.55 113.76 1pqx n ASP 68 Ca -0.01 0.23 0.00 0.00 0.52 0.00 0.00 54.79 55.53 1pqx n ASP 68 Cb 0.22 0.47 0.00 0.00 -0.72 0.00 0.00 41.12 41.09 1pqx n ASP 68 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1pqx n ALA 69 N -2.89 0.00 -3.77 -1.67 0.00 -1.26 -4.73 120.51 106.19 1pqx n ALA 69 Ca 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 53.44 53.29 1pqx n ALA 69 Cb 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 19.45 19.29 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 0.05 -0.10 0.00 -0.87 -1.26 -5.04 114.94 103.71 1pqx s ASN 70 Ca 0.00 0.08 -0.17 0.00 -1.57 0.00 0.00 52.86 51.20 1pqx s ASN 70 Cb 0.00 -0.03 -0.27 0.00 -0.02 0.00 0.00 41.25 40.93 1pqx s ASN 70 CO 0.00 -0.13 0.60 -0.50 -2.57 0.00 0.00 177.10 174.49 1pqx h TRP 71 N 7.30 0.42 -0.12 2.20 4.06 -1.98 -2.97 115.95 124.87 1pqx h TRP 71 Ca -0.45 -0.31 0.03 0.00 2.06 0.00 0.00 58.89 60.22 1pqx h TRP 71 Cb 1.12 -0.02 -0.00 0.00 -1.00 0.00 0.00 29.16 29.26 1pqx h TRP 71 CO 0.50 1.50 0.26 0.93 -3.56 0.00 0.00 178.44 178.07 1pqx h GLU 72 N -0.36 0.00 0.05 0.49 3.07 -1.98 2.26 114.58 118.11 1pqx h GLU 72 Ca -0.27 0.00 -0.31 0.00 -0.50 0.00 0.00 59.36 58.28 1pqx h GLU 72 Cb 1.70 0.00 -0.03 0.00 -0.84 0.00 0.00 28.75 29.58 1pqx h GLU 72 CO 0.06 0.00 -1.69 2.41 -1.40 0.00 0.00 179.01 178.39 1pqx n THR 73 N -3.29 1.64 0.13 1.13 -1.04 -1.25 -4.27 114.28 107.34 1pqx n THR 73 Ca 0.00 -0.33 -0.22 0.00 -2.04 0.00 0.00 64.05 61.46 1pqx n THR 73 Cb 0.36 -1.88 -0.15 0.00 -1.82 0.00 0.00 70.33 66.83 1pqx n THR 73 CO 0.00 0.00 0.00 0.58 -0.64 0.00 0.00 175.07 175.01 1pqx h VAL 74 N -0.51 1.32 -0.22 12.58 2.07 -1.16 -3.37 116.25 126.95 1pqx h VAL 74 Ca -0.41 -2.79 0.05 0.00 0.82 0.00 0.00 66.70 64.37 1pqx h VAL 74 Cb 1.65 3.01 -0.07 0.00 -1.52 0.00 0.00 31.29 34.36 1pqx h VAL 74 CO -0.09 0.83 -0.47 0.25 0.02 0.00 0.00 177.57 178.11 1pqx h LEU 75 N 0.13 -1.51 -1.88 2.57 6.46 0.35 0.46 115.31 121.90 1pqx h LEU 75 Ca -0.23 0.20 0.44 0.00 -0.12 0.00 0.00 57.88 58.17 1pqx h LEU 75 Cb 2.12 0.62 -0.07 0.00 -0.73 0.00 0.00 40.66 42.59 1pqx h LEU 75 CO 0.26 -0.43 1.06 1.55 -0.62 0.00 0.00 178.44 180.26 1pqx h PRO 76 N -0.47 0.04 0.01 5.25 0.13 -1.74 0.17 132.00 135.39 1pqx h PRO 76 Ca 0.08 -0.00 -0.05 0.00 -0.87 0.00 0.00 66.00 65.16 1pqx h PRO 76 Cb 0.63 -0.01 -0.00 0.00 0.13 0.00 0.00 31.00 31.75 1pqx h PRO 76 CO -0.47 0.02 -0.23 0.87 -0.23 0.00 0.00 178.00 177.96 1pqx h LYS 77 N 0.04 0.03 -0.29 0.86 1.57 -1.15 -3.15 116.57 114.47 1pqx h LYS 77 Ca 0.75 -0.05 0.07 0.00 -1.87 0.00 0.00 60.65 59.54 1pqx h LYS 77 Cb 2.84 0.02 -0.08 0.00 0.08 0.00 0.00 32.23 35.09 1pqx h LYS 77 CO -0.08 1.02 -0.27 0.28 -0.57 0.00 0.00 179.45 179.83 1pqx h VAL 78 N -0.94 0.34 -0.96 0.50 2.07 0.65 -0.55 116.25 117.36 1pqx h VAL 78 Ca -0.06 0.00 0.11 0.00 0.82 0.00 0.00 66.70 67.57 1pqx h VAL 78 Cb 1.10 0.34 -0.08 0.00 -1.52 0.00 0.00 31.29 31.13 1pqx h VAL 78 CO -0.01 0.00 0.60 -0.08 0.02 0.00 0.00 177.57 178.09 1pqx h GLU 79 N -0.25 0.94 -0.87 1.57 4.81 -1.35 -0.34 114.58 119.09 1pqx h GLU 79 Ca 0.15 -0.06 0.22 0.00 -0.13 0.00 0.00 59.36 59.54 1pqx h GLU 79 Cb 0.49 -0.21 -0.05 0.00 0.63 0.00 0.00 28.75 29.60 1pqx h GLU 79 CO -0.44 0.62 0.59 0.00 -0.73 0.00 0.00 179.01 179.06 1pqx h ALA 80 N 1.51 2.43 0.37 2.92 0.00 -1.05 -1.20 119.26 124.24 1pqx h ALA 80 Ca 0.47 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 55.36 1pqx h ALA 80 Cb 0.42 0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.22 1pqx h ALA 80 CO -0.25 -0.70 -0.23 0.28 0.00 0.00 0.00 179.25 178.35 1pqx h VAL 81 N 0.24 0.53 -0.25 0.00 2.07 -0.85 0.83 116.25 118.83 1pqx h VAL 81 Ca 0.44 0.00 -0.17 0.00 0.82 0.00 0.00 66.70 67.79 1pqx h VAL 81 Cb 1.33 0.53 -0.07 0.00 -1.52 0.00 0.00 31.29 31.56 1pqx h VAL 81 CO -0.11 0.00 0.22 0.49 0.02 0.00 0.00 177.57 178.19 1pqx n PHE 82 N -5.36 0.81 0.00 1.57 3.72 -0.47 -4.37 117.46 113.36 1pqx n PHE 82 Ca -0.10 -1.49 0.00 0.00 -0.05 0.00 0.00 57.45 55.81 1pqx n PHE 82 Cb 0.26 -0.73 0.00 0.00 -0.94 0.00 0.00 39.48 38.07 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 0.88 0.00 0.00 -1.08 -0.58 -0.84 -4.82 120.64 114.19 1pqx n GLU 83 Ca 0.16 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.90 1pqx n GLU 83 Cb 0.55 0.00 0.00 0.00 -0.57 0.00 0.00 31.44 31.42 1pqx n GLU 83 CO 0.00 0.00 0.00 1.28 -0.48 0.00 0.00 177.13 177.93 1pqx n LEU 84 N -1.25 0.00 -4.73 -4.62 4.77 0.28 -4.91 117.00 106.55 1pqx n LEU 84 Ca 0.00 0.00 -0.42 0.00 -0.03 0.00 0.00 56.01 55.56 1pqx n LEU 84 Cb 0.00 0.00 -0.03 0.00 -2.33 0.00 0.00 43.42 41.06 1pqx n LEU 84 CO 0.00 0.00 0.98 -0.70 -1.33 0.00 0.00 177.39 176.34 1pqx s GLU 85 N 0.00 4.39 0.99 3.23 -6.30 -1.26 -4.98 118.70 114.77 1pqx s GLU 85 Ca 0.00 2.00 -0.15 0.00 -2.50 0.00 0.00 54.97 54.32 1pqx s GLU 85 Cb 0.00 -3.23 0.02 0.00 0.00 0.00 0.00 34.13 30.92 1pqx s GLU 85 CO 0.00 -0.28 0.12 -2.39 0.02 0.00 0.00 175.26 172.73 1pqx n HIS 86 N 3.14 -1.88 -3.24 5.30 1.44 -1.26 -5.02 115.22 113.70 1pqx n HIS 86 Ca 0.08 0.20 -0.03 0.00 -2.01 0.00 0.00 57.72 55.95 1pqx n HIS 86 Cb 0.43 -1.68 -0.03 0.00 0.12 0.00 0.00 29.99 28.83 1pqx n HIS 86 CO 0.00 0.00 0.00 -3.38 -2.81 0.00 0.00 176.34 170.15 1pqx s HIS 87 N -2.30 -1.40 0.00 -1.40 -3.43 -1.26 -5.14 115.29 100.36 1pqx s HIS 87 Ca 0.54 0.09 0.00 0.00 -0.80 0.00 0.00 55.06 54.89 1pqx s HIS 87 Cb -0.18 0.14 0.00 0.00 -1.43 0.00 0.00 32.58 31.11 1pqx s HIS 87 CO 0.69 -1.12 0.00 0.72 -2.00 0.00 0.00 174.74 173.03 1pqx n HIS 88 N 4.51 0.00 0.03 0.38 8.25 -1.26 -5.07 115.22 122.06 1pqx n HIS 88 Ca 0.10 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.56 1pqx n HIS 88 Cb 0.54 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.65 1pqx n HIS 88 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 1pqx n HIS 89 N 0.00 -2.62 -1.74 4.41 -0.00 -1.26 -5.12 115.22 108.88 1pqx n HIS 89 Ca 0.00 0.20 -0.39 0.00 0.46 0.00 0.00 57.72 57.99 1pqx n HIS 89 Cb 0.00 0.93 0.04 0.00 -0.12 0.00 0.00 29.99 30.83 1pqx n HIS 89 CO 0.00 0.00 0.00 -2.39 0.46 0.00 0.00 176.34 174.41 1pqx n HIS 90 N -2.62 2.35 -1.84 1.57 -0.00 -1.26 -5.38 115.22 108.04 1pqx n HIS 90 Ca 0.00 0.43 0.00 0.00 -0.00 0.00 0.00 57.72 58.15 1pqx n HIS 90 Cb 0.00 -2.38 0.00 0.00 -0.00 0.00 0.00 29.99 27.61 1pqx n HIS 90 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92