#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 0.93 -0.17 0.03 2.47 -1.26 -4.77 119.74 116.98 1pqx s LYS 2 Ca 0.00 -0.72 -0.29 0.00 -1.56 0.00 0.00 55.97 53.41 1pqx s LYS 2 Cb 0.00 0.40 -0.00 0.00 -1.46 0.00 0.00 37.83 36.77 1pqx s LYS 2 CO 0.00 -0.33 0.99 0.42 0.16 0.00 0.00 175.35 176.59 1pqx s ILE 3 N -3.46 4.76 -0.07 5.43 1.01 -1.26 -4.20 121.20 123.40 1pqx s ILE 3 Ca 0.01 1.96 0.14 0.00 0.00 0.00 0.00 60.65 62.77 1pqx s ILE 3 Cb 0.02 -4.28 -0.21 0.00 0.01 0.00 0.00 42.46 38.00 1pqx s ILE 3 CO -0.09 -0.06 0.33 -0.38 0.00 0.00 0.00 174.94 174.73 1pqx n ILE 4 N 4.89 0.00 -3.58 2.92 2.08 0.05 -4.99 119.36 120.72 1pqx n ILE 4 Ca 0.09 -0.31 -0.02 0.00 0.56 0.00 0.00 62.75 63.08 1pqx n ILE 4 Cb 0.48 0.25 -0.06 0.00 -0.75 0.00 0.00 39.64 39.56 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 -3.49 -0.63 0.60 4.38 0.15 -1.26 -5.01 113.70 108.45 1pqx s SER 5 Ca -0.04 0.95 0.08 0.00 0.70 0.00 0.00 55.95 57.64 1pqx s SER 5 Cb 0.09 1.42 0.09 0.00 -1.71 0.00 0.00 66.02 65.92 1pqx s SER 5 CO 0.58 -0.14 0.82 -0.63 1.20 0.00 0.00 173.24 175.07 1pqx s ILE 6 N 1.77 2.13 0.01 6.45 1.01 -1.26 -2.29 121.20 129.02 1pqx s ILE 6 Ca -0.07 -0.94 -0.00 0.00 0.00 0.00 0.00 60.65 59.63 1pqx s ILE 6 Cb -0.05 -2.19 -0.01 0.00 0.01 0.00 0.00 42.46 40.22 1pqx s ILE 6 CO -0.16 0.00 -0.01 -0.94 0.00 0.00 0.00 174.94 173.82 1pqx s SER 7 N -4.68 0.12 0.00 3.58 1.04 -1.25 -4.95 113.70 107.56 1pqx s SER 7 Ca 0.63 -0.26 0.00 0.00 0.48 0.00 0.00 55.95 56.80 1pqx s SER 7 Cb -0.06 0.06 0.00 0.00 0.10 0.00 0.00 66.02 66.13 1pqx s SER 7 CO 0.40 -0.16 0.00 1.21 0.98 0.00 0.00 173.24 175.66 1pqx n GLU 8 N 2.28 0.00 -0.05 4.02 0.00 -1.26 -4.61 120.64 121.02 1pqx n GLU 8 Ca -0.18 0.00 -0.07 0.00 0.00 0.00 0.00 57.16 56.90 1pqx n GLU 8 Cb 0.57 0.00 -0.05 0.00 0.00 0.00 0.00 31.44 31.96 1pqx n GLU 8 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.13 179.54 1pqx n THR 9 N 0.00 0.62 0.46 6.31 -1.04 -1.26 -4.59 114.28 114.78 1pqx n THR 9 Ca 0.00 -0.25 0.11 0.00 -2.04 0.00 0.00 64.05 61.87 1pqx n THR 9 Cb 0.00 -0.87 0.46 0.00 -1.82 0.00 0.00 70.33 68.09 1pqx n THR 9 CO 0.00 0.00 0.00 -2.65 -0.64 0.00 0.00 175.07 171.78 1pqx n PRO 10 N -2.76 0.17 0.00 -2.82 -0.02 -1.26 -4.85 135.00 123.46 1pqx n PRO 10 Ca -0.19 0.35 0.00 0.00 -2.02 0.00 0.00 63.50 61.65 1pqx n PRO 10 Cb 0.71 -1.79 0.00 0.00 -0.02 0.00 0.00 33.50 32.40 1pqx n PRO 10 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 1pqx n ASN 11 N -2.10 0.00 -3.63 2.55 2.85 -1.26 -5.19 115.26 108.48 1pqx n ASN 11 Ca 0.03 0.00 -0.04 0.00 -0.11 0.00 0.00 54.58 54.46 1pqx n ASN 11 Cb 0.25 0.00 -0.05 0.00 1.24 0.00 0.00 39.78 41.22 1pqx n ASN 11 CO 0.00 0.00 0.00 -2.28 -2.11 0.00 0.00 177.26 172.87 1pqx s HIS 12 N -0.01 -0.13 0.00 1.20 5.65 -1.26 -4.79 115.29 115.94 1pqx s HIS 12 Ca 0.00 0.24 0.00 0.00 0.25 0.00 0.00 55.06 55.55 1pqx s HIS 12 Cb 0.00 0.48 0.00 0.00 -1.18 0.00 0.00 32.58 31.88 1pqx s HIS 12 CO 0.00 -0.12 0.00 0.09 -0.65 0.00 0.00 174.74 174.06 1pqx n ASN 13 N 0.66 0.00 -3.71 9.88 4.13 -1.26 -4.85 115.26 120.11 1pqx n ASN 13 Ca -0.04 0.00 -0.12 0.00 1.68 0.00 0.00 54.58 56.11 1pqx n ASN 13 Cb 0.58 -0.43 -0.12 0.00 -1.54 0.00 0.00 39.78 38.27 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 -0.92 -0.12 -0.02 3.41 -1.32 -1.26 -2.40 115.64 113.01 1pqx s THR 14 Ca 0.00 0.16 0.01 0.00 -1.21 0.00 0.00 61.69 60.65 1pqx s THR 14 Cb 0.00 -0.46 -0.04 0.00 -1.51 0.00 0.00 72.50 70.50 1pqx s THR 14 CO 0.00 0.06 -0.00 -0.04 -2.21 0.00 0.00 174.62 172.43 1pqx s MET 15 N 1.54 2.81 -0.17 7.08 -1.94 -0.91 -4.82 119.30 122.88 1pqx s MET 15 Ca -0.07 -0.58 -0.11 0.00 -1.71 0.00 0.00 55.69 53.22 1pqx s MET 15 Cb -0.10 -2.68 -0.05 0.00 2.01 0.00 0.00 34.83 34.01 1pqx s MET 15 CO -0.10 0.64 0.18 -1.59 -0.01 0.00 0.00 175.02 174.14 1pqx s LYS 16 N -1.41 4.10 -0.34 2.03 0.00 -1.26 -1.23 119.74 121.63 1pqx s LYS 16 Ca 0.18 -0.10 -0.16 0.00 0.00 0.00 0.00 55.97 55.89 1pqx s LYS 16 Cb -0.11 -3.38 -0.01 0.00 0.00 0.00 0.00 37.83 34.32 1pqx s LYS 16 CO 0.08 0.36 0.41 0.42 0.00 0.00 0.00 175.35 176.63 1pqx s ILE 17 N 0.16 5.12 -0.09 3.79 1.01 0.14 -3.92 121.20 127.41 1pqx s ILE 17 Ca 0.12 0.17 -0.25 0.00 0.00 0.00 0.00 60.65 60.68 1pqx s ILE 17 Cb -0.12 -3.87 -0.03 0.00 0.01 0.00 0.00 42.46 38.46 1pqx s ILE 17 CO 0.01 -0.12 0.80 -0.89 0.00 0.00 0.00 174.94 174.74 1pqx s THR 18 N 2.14 4.95 0.21 2.92 2.01 -0.97 -2.13 115.64 124.78 1pqx s THR 18 Ca 0.14 1.64 0.03 0.00 0.31 0.00 0.00 61.69 63.81 1pqx s THR 18 Cb -0.16 -4.13 0.04 0.00 0.01 0.00 0.00 72.50 68.25 1pqx s THR 18 CO 0.12 0.15 0.29 0.18 -0.69 0.00 0.00 174.62 174.68 1pqx n LEU 19 N 4.31 0.00 0.00 4.42 4.77 -1.22 -0.77 117.00 128.51 1pqx n LEU 19 Ca 0.02 -0.89 0.03 0.00 -0.03 0.00 0.00 56.01 55.14 1pqx n LEU 19 Cb 0.50 -0.16 0.15 0.00 -2.33 0.00 0.00 43.42 41.59 1pqx n LEU 19 CO 0.48 -0.58 0.43 -1.54 -1.33 0.00 0.00 177.39 174.85 1pqx n SER 20 N -2.77 0.00 -2.90 -1.43 3.41 -1.26 -4.71 113.62 103.95 1pqx n SER 20 Ca 0.06 -0.05 -0.09 0.00 -0.26 0.00 0.00 58.87 58.53 1pqx n SER 20 Cb 0.22 -0.09 0.01 0.00 -0.26 0.00 0.00 64.21 64.09 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 -1.09 -2.54 -3.40 4.33 1.02 -1.26 -4.98 120.64 112.72 1pqx n GLU 21 Ca 0.04 2.17 -0.38 0.00 -0.02 0.00 0.00 57.16 58.97 1pqx n GLU 21 Cb 0.03 -5.00 -0.06 0.00 -0.02 0.00 0.00 31.44 26.39 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 -2.15 6.86 -0.08 1.62 0.15 -1.26 -5.03 113.70 113.81 1pqx s SER 22 Ca 0.19 1.03 -0.30 0.00 0.70 0.00 0.00 55.95 57.57 1pqx s SER 22 Cb -0.04 -2.29 -0.04 0.00 -1.71 0.00 0.00 66.02 61.94 1pqx s SER 22 CO 0.75 0.26 1.46 -0.13 1.20 0.00 0.00 173.24 176.77 1pqx s ARG 23 N -0.80 4.22 -0.85 5.44 0.52 -1.26 -3.86 118.95 122.37 1pqx s ARG 23 Ca 0.26 1.95 -0.06 0.00 -0.52 0.00 0.00 55.73 57.36 1pqx s ARG 23 Cb -0.17 -3.82 0.01 0.00 0.52 0.00 0.00 34.95 31.49 1pqx s ARG 23 CO 0.14 -0.74 0.58 -1.91 0.02 0.00 0.00 175.30 173.40 1pqx n GLU 24 N 6.57 -1.27 0.00 3.54 2.13 -1.26 -4.84 120.64 125.51 1pqx n GLU 24 Ca 0.15 0.59 0.00 0.00 0.66 0.00 0.00 57.16 58.56 1pqx n GLU 24 Cb 0.44 -2.12 0.00 0.00 0.27 0.00 0.00 31.44 30.03 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 -1.67 0.05 3.50 8.31 0.00 -1.25 -5.05 105.19 109.08 1pqx n GLY 25 Ca -0.28 -0.03 -0.43 0.00 0.00 0.00 0.00 46.02 45.29 1pqx n GLY 25 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 1pqx s MET 26 N -1.00 3.19 0.00 1.61 -1.94 -1.26 -5.04 119.30 114.86 1pqx s MET 26 Ca 0.00 -0.57 0.00 0.00 -1.71 0.00 0.00 55.69 53.41 1pqx s MET 26 Cb 0.00 -3.96 0.00 0.00 2.01 0.00 0.00 34.83 32.88 1pqx s MET 26 CO 0.00 -0.92 0.00 0.25 -0.01 0.00 0.00 175.02 174.34 1pqx n THR 27 N 5.63 0.00 -3.65 2.05 -2.24 -1.26 -4.45 114.28 110.35 1pqx n THR 27 Ca -0.05 0.00 -0.14 0.00 -2.27 0.00 0.00 64.05 61.59 1pqx n THR 27 Cb 0.48 0.00 -0.08 0.00 -2.10 0.00 0.00 70.33 68.63 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 -1.16 -0.57 0.19 3.42 1.04 -1.26 -3.33 113.70 112.02 1pqx s SER 28 Ca 0.00 0.96 -0.16 0.00 0.48 0.00 0.00 55.95 57.23 1pqx s SER 28 Cb 0.00 0.96 0.02 0.00 0.10 0.00 0.00 66.02 67.10 1pqx s SER 28 CO 0.00 -0.31 0.47 -1.81 0.98 0.00 0.00 173.24 172.57 1pqx s ASP 29 N -0.17 -0.20 -0.15 7.02 1.01 0.13 -4.92 116.67 119.38 1pqx s ASP 29 Ca -0.04 -0.55 -0.04 0.00 0.71 0.00 0.00 52.55 52.63 1pqx s ASP 29 Cb -0.03 0.55 0.07 0.00 1.01 0.00 0.00 42.92 44.52 1pqx s ASP 29 CO 0.03 -1.02 0.21 -0.89 0.21 0.00 0.00 175.17 173.71 1pqx s THR 30 N -3.89 -0.32 -0.16 -1.27 2.01 -1.26 0.15 115.64 110.90 1pqx s THR 30 Ca 0.11 0.11 -0.06 0.00 0.31 0.00 0.00 61.69 62.15 1pqx s THR 30 Cb -0.00 -0.51 -0.04 0.00 0.01 0.00 0.00 72.50 71.96 1pqx s THR 30 CO -0.02 -0.03 0.05 -0.31 -0.69 0.00 0.00 174.62 173.62 1pqx s TYR 31 N 2.33 3.25 -0.54 4.92 2.02 -0.86 -5.00 117.35 123.47 1pqx s TYR 31 Ca 0.04 0.10 0.05 0.00 -0.37 0.00 0.00 57.07 56.90 1pqx s TYR 31 Cb -0.14 -2.01 0.36 0.00 -0.40 0.00 0.00 41.96 39.77 1pqx s TYR 31 CO -0.09 0.24 0.99 0.25 -1.57 0.00 0.00 175.55 175.36 1pqx n THR 32 N 3.18 2.82 -0.61 -0.71 -2.24 -1.26 -2.63 114.28 112.82 1pqx n THR 32 Ca -0.17 -5.39 0.00 0.00 -2.27 0.00 0.00 64.05 56.22 1pqx n THR 32 Cb 0.53 -1.33 0.00 0.00 -2.10 0.00 0.00 70.33 67.43 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 -0.29 0.00 0.00 -0.78 -0.00 -1.26 -4.93 118.16 110.89 1pqx n LYS 33 Ca 0.33 0.26 0.00 0.00 -0.00 0.00 0.00 58.31 58.90 1pqx n LYS 33 Cb 0.47 -0.35 0.00 0.00 -0.00 0.00 0.00 35.03 35.15 1pqx n LYS 33 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.40 177.68 1pqx n VAL 34 N 1.10 0.00 -3.46 0.58 0.31 -1.26 -4.97 118.33 110.63 1pqx n VAL 34 Ca 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 64.34 64.28 1pqx n VAL 34 Cb 0.00 0.00 0.01 0.00 -0.91 0.00 0.00 33.84 32.94 1pqx n VAL 34 CO 0.00 0.00 0.00 -0.90 -1.32 0.00 0.00 176.83 174.61 1pqx n ASP 35 N 1.10 -1.11 0.00 4.52 5.68 -1.26 -5.07 116.55 120.42 1pqx n ASP 35 Ca 0.00 -1.83 0.00 0.00 -0.50 0.00 0.00 54.79 52.46 1pqx n ASP 35 Cb 0.00 1.86 0.00 0.00 -1.14 0.00 0.00 41.12 41.84 1pqx n ASP 35 CO 0.00 0.00 0.00 0.47 -1.33 0.00 0.00 177.20 176.34 1pqx n ASP 36 N -1.36 0.00 -2.67 -1.12 8.00 -1.26 -3.49 116.55 114.66 1pqx n ASP 36 Ca -0.04 0.00 -0.04 0.00 0.71 0.00 0.00 54.79 55.42 1pqx n ASP 36 Cb 0.30 0.00 0.11 0.00 -0.02 0.00 0.00 41.12 41.51 1pqx n ASP 36 CO 0.00 0.00 0.00 -0.24 -0.39 0.00 0.00 177.20 176.57 1pqx n SER 37 N 5.72 -1.39 -4.85 -2.24 2.88 -1.26 -5.16 113.62 107.32 1pqx n SER 37 Ca 0.00 -2.10 -0.32 0.00 -1.33 0.00 0.00 58.87 55.12 1pqx n SER 37 Cb 0.00 1.22 -0.04 0.00 -0.75 0.00 0.00 64.21 64.64 1pqx n SER 37 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1pqx s GLN 38 N 0.09 3.93 0.29 -1.46 0.00 -1.23 -5.00 119.66 116.29 1pqx s GLN 38 Ca 0.21 0.79 -0.29 0.00 -0.00 0.00 0.00 55.36 56.07 1pqx s GLN 38 Cb 0.29 -2.25 -0.13 0.00 0.00 0.00 0.00 33.01 30.92 1pqx s GLN 38 CO -0.17 -0.13 1.33 -2.30 0.00 0.00 0.00 175.29 174.02 1pqx n PRO 39 N -1.28 2.05 -0.35 9.60 -0.01 -1.26 -4.78 135.00 138.98 1pqx n PRO 39 Ca 0.05 0.72 0.23 0.00 -0.01 0.00 0.00 63.50 64.50 1pqx n PRO 39 Cb 0.54 -2.33 0.47 0.00 -0.01 0.00 0.00 33.50 32.17 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 3.29 2.04 -0.73 3.55 0.00 -2.00 1.55 119.26 126.94 1pqx h ALA 40 Ca -0.45 0.14 0.12 0.00 0.00 0.00 0.00 54.91 54.72 1pqx h ALA 40 Cb 1.28 0.10 -0.05 0.00 0.00 0.00 0.00 17.79 19.12 1pqx h ALA 40 CO 0.68 -0.58 0.49 0.74 0.00 0.00 0.00 179.25 180.58 1pqx h PHE 41 N 0.38 0.56 0.00 0.00 0.04 -1.94 0.26 116.94 116.24 1pqx h PHE 41 Ca 0.70 0.02 -0.05 0.00 2.80 0.00 0.00 57.97 61.43 1pqx h PHE 41 Cb 1.61 -0.18 -0.01 0.00 2.20 0.00 0.00 35.95 39.58 1pqx h PHE 41 CO -0.01 0.24 -0.22 0.82 -0.60 0.00 0.00 178.31 178.54 1pqx h ILE 42 N 0.50 0.43 -0.55 -0.55 1.08 0.19 -3.01 117.51 115.60 1pqx h ILE 42 Ca 0.35 -1.37 -0.03 0.00 -0.39 0.00 0.00 64.86 63.43 1pqx h ILE 42 Cb 0.68 2.02 -0.03 0.00 -3.07 0.00 0.00 36.82 36.42 1pqx h ILE 42 CO -0.12 0.22 0.24 0.78 -0.69 0.00 0.00 178.15 178.58 1pqx h ASN 43 N 0.00 0.72 0.09 1.72 -0.26 0.02 -2.33 115.58 115.53 1pqx h ASN 43 Ca -0.00 -0.08 0.02 0.00 -0.56 0.00 0.00 56.30 55.68 1pqx h ASN 43 Cb 1.00 -0.18 -0.03 0.00 -1.06 0.00 0.00 38.32 38.05 1pqx h ASN 43 CO 0.03 0.63 -0.22 0.44 -1.06 0.00 0.00 177.43 177.25 1pqx h ASP 44 N 0.79 -0.61 -0.52 5.81 3.32 -1.38 0.39 116.42 124.22 1pqx h ASP 44 Ca 0.19 0.07 0.10 0.00 0.02 0.00 0.00 57.03 57.42 1pqx h ASP 44 Cb 0.13 0.24 -0.11 0.00 0.22 0.00 0.00 39.33 39.81 1pqx h ASP 44 CO -0.02 -0.30 -0.25 0.40 -1.72 0.00 0.00 179.24 177.35 1pqx h ILE 45 N -0.39 0.29 -0.50 0.35 2.04 -1.53 2.51 117.51 120.27 1pqx h ILE 45 Ca 0.03 0.00 -0.08 0.00 1.00 0.00 0.00 64.86 65.82 1pqx h ILE 45 Cb 0.43 0.29 -0.02 0.00 -0.74 0.00 0.00 36.82 36.78 1pqx h ILE 45 CO -0.14 0.00 0.00 -0.07 0.00 0.00 0.00 178.15 177.95 1pqx h LEU 46 N -0.13 0.80 0.00 1.44 3.38 -1.11 -2.15 115.31 117.54 1pqx h LEU 46 Ca 0.23 -0.20 0.00 0.00 0.09 0.00 0.00 57.88 58.01 1pqx h LEU 46 Cb 0.50 -0.21 0.00 0.00 0.09 0.00 0.00 40.66 41.04 1pqx h LEU 46 CO -0.60 0.87 -0.12 0.29 0.09 0.00 0.00 178.44 178.97 1pqx n LYS 47 N -4.21 0.05 -2.52 1.13 5.02 0.13 -4.79 118.16 112.98 1pqx n LYS 47 Ca 0.03 0.03 -0.43 0.00 -2.02 0.00 0.00 58.31 55.92 1pqx n LYS 47 Cb 0.31 -1.55 -0.02 0.00 -0.02 0.00 0.00 35.03 33.74 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 -3.02 4.43 0.47 -0.18 1.01 0.82 -4.98 120.40 118.95 1pqx s VAL 48 Ca 0.13 1.73 -0.23 0.00 0.00 0.00 0.00 61.98 63.62 1pqx s VAL 48 Cb 0.18 -4.12 -0.09 0.00 0.00 0.00 0.00 36.38 32.34 1pqx s VAL 48 CO 0.58 -0.12 0.94 -0.62 0.00 0.00 0.00 175.10 175.88 1pqx n GLU 49 N 6.22 1.16 0.00 2.72 1.02 -1.26 -2.23 120.64 128.27 1pqx n GLU 49 Ca 0.13 0.42 0.00 0.00 -0.02 0.00 0.00 57.16 57.69 1pqx n GLU 49 Cb 0.46 -2.01 0.00 0.00 -0.02 0.00 0.00 31.44 29.86 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 1.28 2.95 3.81 0.62 0.00 -1.26 -4.93 105.19 107.67 1pqx n GLY 50 Ca 0.10 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.79 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 -2.69 4.21 -0.06 1.61 1.01 -0.95 -1.44 120.40 122.09 1pqx s VAL 51 Ca 0.00 1.33 -0.10 0.00 0.00 0.00 0.00 61.98 63.21 1pqx s VAL 51 Cb 0.00 -3.56 -0.04 0.00 0.00 0.00 0.00 36.38 32.78 1pqx s VAL 51 CO 0.00 -0.34 -0.19 1.17 0.00 0.00 0.00 175.10 175.74 1pqx n LYS 52 N -0.89 0.29 -3.10 2.72 4.81 0.38 -4.79 118.16 117.58 1pqx n LYS 52 Ca 0.08 0.12 -0.03 0.00 -0.87 0.00 0.00 58.31 57.60 1pqx n LYS 52 Cb 0.54 -1.01 0.02 0.00 0.02 0.00 0.00 35.03 34.59 1pqx n LYS 52 CO 0.00 0.00 0.00 -1.13 1.17 0.00 0.00 177.40 177.44 1pqx n SER 53 N -3.98 -1.32 -4.05 3.14 3.41 -1.08 -4.75 113.62 104.98 1pqx n SER 53 Ca -0.10 -1.76 -0.11 0.00 -0.26 0.00 0.00 58.87 56.64 1pqx n SER 53 Cb 0.34 2.17 -0.11 0.00 -0.26 0.00 0.00 64.21 66.34 1pqx n SER 53 CO 0.00 0.00 0.00 -0.63 -0.16 0.00 0.00 175.04 174.25 1pqx s ILE 54 N -2.25 0.38 -0.18 -1.33 1.01 -1.08 -2.38 121.20 115.37 1pqx s ILE 54 Ca 0.15 -1.20 -0.05 0.00 0.00 0.00 0.00 60.65 59.55 1pqx s ILE 54 Cb -0.02 -0.71 0.06 0.00 0.01 0.00 0.00 42.46 41.80 1pqx s ILE 54 CO 0.05 -0.54 0.08 0.12 0.00 0.00 0.00 174.94 174.65 1pqx s PHE 55 N -1.93 0.33 -0.11 3.97 5.36 -0.30 -2.03 117.98 123.26 1pqx s PHE 55 Ca -0.08 -0.42 -0.10 0.00 -0.96 0.00 0.00 56.93 55.37 1pqx s PHE 55 Cb -0.06 -0.75 -0.05 0.00 -0.34 0.00 0.00 43.02 41.82 1pqx s PHE 55 CO -0.02 -0.54 0.23 -1.58 -1.46 0.00 0.00 175.22 171.85 1pqx s HIS 56 N 2.09 3.57 0.15 10.12 5.65 0.39 -0.76 115.29 136.51 1pqx s HIS 56 Ca 0.02 0.61 -0.25 0.00 0.25 0.00 0.00 55.06 55.69 1pqx s HIS 56 Cb -0.16 -2.12 0.06 0.00 -1.18 0.00 0.00 32.58 29.18 1pqx s HIS 56 CO -0.10 0.56 0.95 0.54 -0.65 0.00 0.00 174.74 176.05 1pqx s VAL 57 N -0.55 0.00 0.00 0.89 0.11 -1.01 0.17 120.40 120.01 1pqx s VAL 57 Ca 0.16 -0.64 0.00 0.00 -2.93 0.00 0.00 61.98 58.57 1pqx s VAL 57 Cb -0.13 -1.95 0.00 0.00 -1.53 0.00 0.00 36.38 32.77 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 -0.46 0.00 -2.75 1.54 0.00 -1.21 -1.41 117.12 112.83 1pqx n MET 58 Ca -0.06 0.00 -0.05 0.00 0.00 0.00 0.00 57.70 57.59 1pqx n MET 58 Cb 0.61 0.00 0.04 0.00 0.00 0.00 0.00 33.22 33.87 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 4.13 1.56 -3.78 6.12 5.68 -1.26 -4.53 116.55 124.46 1pqx n ASP 59 Ca 0.00 -2.37 -0.07 0.00 -0.50 0.00 0.00 54.79 51.85 1pqx n ASP 59 Cb 0.00 -0.50 -0.02 0.00 -1.14 0.00 0.00 41.12 39.46 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 -3.48 -0.21 -0.08 2.11 -0.12 -0.50 -3.45 117.98 112.24 1pqx s PHE 60 Ca 0.27 -0.18 0.01 0.00 -0.05 0.00 0.00 56.93 56.99 1pqx s PHE 60 Cb 0.39 0.67 0.02 0.00 -0.63 0.00 0.00 43.02 43.47 1pqx s PHE 60 CO -0.00 -1.08 -0.10 0.42 -0.05 0.00 0.00 175.22 174.41 1pqx s ILE 61 N -3.71 1.06 -0.33 -4.49 1.01 -0.90 -2.41 121.20 111.43 1pqx s ILE 61 Ca 0.10 -0.39 -0.15 0.00 0.00 0.00 0.00 60.65 60.21 1pqx s ILE 61 Cb -0.04 -1.02 -0.02 0.00 0.01 0.00 0.00 42.46 41.39 1pqx s ILE 61 CO 0.03 0.35 0.36 -0.55 0.00 0.00 0.00 174.94 175.13 1pqx s SER 62 N 1.08 6.18 -0.27 3.58 0.15 0.06 0.23 113.70 124.71 1pqx s SER 62 Ca -0.07 -0.15 -0.08 0.00 0.70 0.00 0.00 55.95 56.36 1pqx s SER 62 Cb -0.14 -2.19 -0.02 0.00 -1.71 0.00 0.00 66.02 61.95 1pqx s SER 62 CO -0.01 -0.30 0.09 -0.69 1.20 0.00 0.00 173.24 173.53 1pqx s VAL 63 N 2.01 4.36 -0.06 4.45 1.01 -0.36 -1.15 120.40 130.67 1pqx s VAL 63 Ca 0.12 -0.27 -0.02 0.00 0.00 0.00 0.00 61.98 61.81 1pqx s VAL 63 Cb -0.16 -3.10 -0.04 0.00 0.00 0.00 0.00 36.38 33.08 1pqx s VAL 63 CO 0.11 0.25 0.04 1.51 0.00 0.00 0.00 175.10 177.02 1pqx s ASP 64 N 1.61 5.52 0.05 3.32 1.47 -1.00 -2.15 116.67 125.49 1pqx s ASP 64 Ca 0.06 0.18 0.00 0.00 1.18 0.00 0.00 52.55 53.97 1pqx s ASP 64 Cb -0.16 -1.59 -0.00 0.00 -0.34 0.00 0.00 42.92 40.83 1pqx s ASP 64 CO 0.04 0.34 0.01 2.29 0.68 0.00 0.00 175.17 178.54 1pqx n LYS 65 N 1.76 1.05 -3.76 2.11 2.85 -1.01 -0.47 118.16 120.70 1pqx n LYS 65 Ca -0.17 -0.40 -0.37 0.00 -1.05 0.00 0.00 58.31 56.32 1pqx n LYS 65 Cb 0.53 0.20 -0.06 0.00 -0.65 0.00 0.00 35.03 35.05 1pqx n LYS 65 CO 0.00 0.00 0.00 -1.21 -0.05 0.00 0.00 177.40 176.14 1pqx s GLU 66 N -2.18 3.70 0.56 -1.58 0.41 -0.52 -4.72 118.70 114.36 1pqx s GLU 66 Ca 0.02 -0.02 0.27 0.00 -0.41 0.00 0.00 54.97 54.84 1pqx s GLU 66 Cb 0.00 -3.25 1.48 0.00 -1.78 0.00 0.00 34.13 30.58 1pqx s GLU 66 CO 0.01 0.65 1.98 -2.95 -0.49 0.00 0.00 175.26 174.47 1pqx h ASN 67 N 5.29 0.00 0.00 -0.19 -1.07 -1.94 0.17 115.58 117.84 1pqx h ASN 67 Ca -0.51 0.00 -0.07 0.00 0.07 0.00 0.00 56.30 55.79 1pqx h ASN 67 Cb 1.21 0.00 -0.01 0.00 -2.07 0.00 0.00 38.32 37.45 1pqx h ASN 67 CO 0.62 0.00 -0.18 0.44 0.07 0.00 0.00 177.43 178.39 1pqx h ASP 68 N 0.00 0.32 -2.79 6.14 5.19 -1.96 -3.44 116.42 119.88 1pqx h ASP 68 Ca 0.22 -0.08 -0.46 0.00 -0.62 0.00 0.00 57.03 56.08 1pqx h ASP 68 Cb 1.00 -0.09 0.11 0.00 0.18 0.00 0.00 39.33 40.53 1pqx h ASP 68 CO -0.00 0.53 0.21 0.00 -3.12 0.00 0.00 179.24 176.85 1pqx s ALA 69 N -4.62 3.23 0.19 3.45 0.00 0.61 -5.12 121.76 119.49 1pqx s ALA 69 Ca -0.06 -1.53 0.04 0.00 0.00 0.00 0.00 51.96 50.40 1pqx s ALA 69 Cb 0.15 -2.27 -0.05 0.00 0.00 0.00 0.00 23.12 20.95 1pqx s ALA 69 CO 0.76 -1.76 -0.04 -0.80 0.00 0.00 0.00 175.76 173.92 1pqx s ASN 70 N -4.78 1.75 -0.10 0.00 -0.87 -1.26 -4.88 114.94 104.81 1pqx s ASN 70 Ca 0.68 -1.13 -0.16 0.00 -1.57 0.00 0.00 52.86 50.69 1pqx s ASN 70 Cb -0.05 0.01 -0.13 0.00 -0.02 0.00 0.00 41.25 41.06 1pqx s ASN 70 CO 0.47 -0.44 0.50 -0.50 -2.57 0.00 0.00 177.10 174.56 1pqx h TRP 71 N 2.62 -0.07 -0.14 2.20 4.06 -1.97 -2.83 115.95 119.81 1pqx h TRP 71 Ca -0.37 -0.00 0.04 0.00 2.06 0.00 0.00 58.89 60.61 1pqx h TRP 71 Cb 1.21 0.02 -0.01 0.00 -1.00 0.00 0.00 29.16 29.39 1pqx h TRP 71 CO 0.60 0.38 0.69 1.49 -3.56 0.00 0.00 178.44 178.04 1pqx h GLU 72 N -0.97 0.00 0.07 0.49 4.81 -1.98 2.26 114.58 119.26 1pqx h GLU 72 Ca -0.01 0.00 -0.26 0.00 -0.13 0.00 0.00 59.36 58.96 1pqx h GLU 72 Cb 0.48 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 29.84 1pqx h GLU 72 CO 0.01 0.00 -1.41 1.15 -0.73 0.00 0.00 179.01 178.03 1pqx h THR 73 N 0.00 0.93 0.17 0.32 2.02 -2.00 -3.39 112.91 110.96 1pqx h THR 73 Ca 0.07 -2.29 -0.33 0.00 0.77 0.00 0.00 66.41 64.62 1pqx h THR 73 Cb 1.44 2.50 0.01 0.00 -1.74 0.00 0.00 68.15 70.36 1pqx h THR 73 CO -0.00 0.58 -1.63 0.58 0.37 0.00 0.00 175.52 175.42 1pqx h VAL 74 N -0.54 1.07 -0.42 3.16 2.07 0.03 -3.38 116.25 118.23 1pqx h VAL 74 Ca -0.33 -2.65 0.08 0.00 0.82 0.00 0.00 66.70 64.62 1pqx h VAL 74 Cb 1.60 2.80 -0.09 0.00 -1.52 0.00 0.00 31.29 34.08 1pqx h VAL 74 CO -0.05 0.84 -0.36 0.25 0.02 0.00 0.00 177.57 178.27 1pqx h LEU 75 N 0.10 -1.19 -1.69 2.57 6.46 0.33 0.25 115.31 122.13 1pqx h LEU 75 Ca -0.29 0.20 0.48 0.00 -0.12 0.00 0.00 57.88 58.15 1pqx h LEU 75 Cb 2.08 0.55 -0.10 0.00 -0.73 0.00 0.00 40.66 42.46 1pqx h LEU 75 CO 0.19 -0.33 1.07 -0.65 -0.62 0.00 0.00 178.44 178.09 1pqx h PRO 76 N -0.26 0.04 0.00 5.25 0.10 -1.75 0.11 132.00 135.48 1pqx h PRO 76 Ca 0.17 -0.00 -0.05 0.00 0.10 0.00 0.00 66.00 66.21 1pqx h PRO 76 Cb 0.55 -0.01 -0.01 0.00 0.10 0.00 0.00 31.00 31.64 1pqx h PRO 76 CO -0.57 0.03 -0.32 0.87 0.10 0.00 0.00 178.00 178.11 1pqx h LYS 77 N 0.04 0.00 -0.73 1.05 6.56 -1.21 -3.26 116.57 119.02 1pqx h LYS 77 Ca 0.84 0.00 0.12 0.00 -1.06 0.00 0.00 60.65 60.55 1pqx h LYS 77 Cb 3.00 0.00 -0.13 0.00 -0.57 0.00 0.00 32.23 34.53 1pqx h LYS 77 CO -0.22 0.85 -0.35 0.28 -2.06 0.00 0.00 179.45 177.96 1pqx h VAL 78 N -1.00 0.12 -0.95 0.50 2.07 -0.02 0.46 116.25 117.43 1pqx h VAL 78 Ca -0.08 0.00 0.12 0.00 0.82 0.00 0.00 66.70 67.56 1pqx h VAL 78 Cb 0.95 0.12 -0.08 0.00 -1.52 0.00 0.00 31.29 30.75 1pqx h VAL 78 CO -0.05 0.00 0.57 -0.08 0.02 0.00 0.00 177.57 178.03 1pqx h GLU 79 N -0.10 0.87 -1.06 1.57 4.57 -1.48 -0.32 114.58 118.62 1pqx h GLU 79 Ca 0.28 -0.05 0.29 0.00 -1.18 0.00 0.00 59.36 58.70 1pqx h GLU 79 Cb 0.57 -0.20 -0.06 0.00 -0.16 0.00 0.00 28.75 28.90 1pqx h GLU 79 CO -0.79 0.57 0.73 0.00 -1.18 0.00 0.00 179.01 178.35 1pqx h ALA 80 N 1.53 2.71 0.92 2.92 0.00 -0.11 -1.54 119.26 125.69 1pqx h ALA 80 Ca 0.48 -0.00 -0.04 0.00 0.00 0.00 0.00 54.91 55.34 1pqx h ALA 80 Cb 0.51 0.06 0.01 0.00 0.00 0.00 0.00 17.79 18.36 1pqx h ALA 80 CO -0.28 -1.06 -0.44 0.28 0.00 0.00 0.00 179.25 177.75 1pqx h VAL 81 N 0.16 0.04 -0.41 0.00 2.07 -0.90 0.61 116.25 117.82 1pqx h VAL 81 Ca 0.54 -0.07 -0.27 0.00 0.82 0.00 0.00 66.70 67.72 1pqx h VAL 81 Cb 1.84 0.04 -0.10 0.00 -1.52 0.00 0.00 31.29 31.55 1pqx h VAL 81 CO -0.12 0.00 0.15 0.49 0.02 0.00 0.00 177.57 178.11 1pqx n PHE 82 N -5.60 0.89 0.00 1.57 3.72 -0.60 -3.66 117.46 113.79 1pqx n PHE 82 Ca -0.16 -1.65 0.00 0.00 -0.05 0.00 0.00 57.45 55.59 1pqx n PHE 82 Cb 0.49 -1.10 0.00 0.00 -0.94 0.00 0.00 39.48 37.93 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 1.18 0.00 -4.17 -1.08 -0.58 -1.12 -4.74 120.64 110.13 1pqx n GLU 83 Ca 0.31 0.00 -0.41 0.00 -0.42 0.00 0.00 57.16 56.64 1pqx n GLU 83 Cb 0.63 0.00 -0.03 0.00 -0.57 0.00 0.00 31.44 31.47 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 -0.99 -0.42 0.00 -4.62 4.77 0.21 -4.55 117.00 111.41 1pqx n LEU 84 Ca 0.00 -1.29 0.00 0.00 -0.03 0.00 0.00 56.01 54.69 1pqx n LEU 84 Cb 0.00 -1.56 0.00 0.00 -2.33 0.00 0.00 43.42 39.53 1pqx n LEU 84 CO 0.00 0.69 0.00 -0.62 -1.33 0.00 0.00 177.39 176.13 1pqx n GLU 85 N -4.86 0.00 -4.51 3.23 4.71 -1.26 -4.48 120.64 113.46 1pqx n GLU 85 Ca -0.19 0.00 -0.33 0.00 -0.01 0.00 0.00 57.16 56.62 1pqx n GLU 85 Cb 0.61 0.00 -0.15 0.00 -1.01 0.00 0.00 31.44 30.89 1pqx n GLU 85 CO 0.00 0.00 0.00 -1.01 0.09 0.00 0.00 177.13 176.21 1pqx s HIS 86 N 0.00 2.83 0.00 -0.32 3.76 -1.26 -5.09 115.29 115.21 1pqx s HIS 86 Ca 0.00 -0.83 0.00 0.00 -0.15 0.00 0.00 55.06 54.08 1pqx s HIS 86 Cb 0.00 -1.91 0.00 0.00 1.11 0.00 0.00 32.58 31.78 1pqx s HIS 86 CO 0.00 -0.36 0.00 0.72 -0.85 0.00 0.00 174.74 174.25 1pqx n HIS 87 N 3.95 -0.52 -2.32 1.40 8.25 -1.26 -5.06 115.22 119.66 1pqx n HIS 87 Ca -0.18 0.00 -0.41 0.00 -0.26 0.00 0.00 57.72 56.87 1pqx n HIS 87 Cb 0.52 0.00 0.01 0.00 1.12 0.00 0.00 29.99 31.63 1pqx n HIS 87 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 1pqx n HIS 88 N 0.00 2.65 0.00 4.41 1.44 -1.26 -4.89 115.22 117.58 1pqx n HIS 88 Ca 0.00 -2.72 0.00 0.00 -2.01 0.00 0.00 57.72 52.99 1pqx n HIS 88 Cb 0.00 -1.61 0.00 0.00 0.12 0.00 0.00 29.99 28.50 1pqx n HIS 88 CO 0.00 0.00 0.00 1.58 -2.81 0.00 0.00 176.34 175.11 1pqx n HIS 89 N 1.47 0.00 0.00 -1.40 -0.00 -1.26 -4.95 115.22 109.08 1pqx n HIS 89 Ca 0.51 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.69 1pqx n HIS 89 Cb 0.27 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 30.14 1pqx n HIS 89 CO 0.00 0.00 0.00 0.72 0.46 0.00 0.00 176.34 177.52 1pqx n HIS 90 N 0.00 0.00 -1.05 1.57 8.25 -1.26 -5.33 115.22 117.40 1pqx n HIS 90 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 1pqx n HIS 90 Cb 0.00 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.11 1pqx n HIS 90 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56