#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 1.78 -0.10 0.03 -0.14 -1.26 -4.98 119.74 115.07 1pqx s LYS 2 Ca 0.00 -2.00 -0.28 0.00 -1.36 0.00 0.00 55.97 52.33 1pqx s LYS 2 Cb 0.00 -1.14 -0.02 0.00 -1.68 0.00 0.00 37.83 34.99 1pqx s LYS 2 CO 0.00 -0.15 0.93 0.42 -0.76 0.00 0.00 175.35 175.79 1pqx s ILE 3 N -3.09 4.85 -0.13 2.17 1.01 -1.26 -3.56 121.20 121.19 1pqx s ILE 3 Ca 0.35 1.89 0.11 0.00 0.00 0.00 0.00 60.65 63.00 1pqx s ILE 3 Cb 0.09 -4.25 -0.16 0.00 0.01 0.00 0.00 42.46 38.16 1pqx s ILE 3 CO 0.16 0.06 0.29 -0.38 0.00 0.00 0.00 174.94 175.07 1pqx n ILE 4 N 4.39 0.00 -3.64 2.92 2.08 -0.93 -5.01 119.36 119.17 1pqx n ILE 4 Ca 0.06 -0.25 -0.07 0.00 0.56 0.00 0.00 62.75 63.06 1pqx n ILE 4 Cb 0.49 0.42 -0.07 0.00 -0.75 0.00 0.00 39.64 39.74 1pqx n ILE 4 CO 0.00 0.00 0.00 -0.94 0.56 0.00 0.00 176.55 176.17 1pqx s SER 5 N -2.96 -0.40 -0.76 4.38 1.04 -1.26 -5.01 113.70 108.73 1pqx s SER 5 Ca -0.02 0.73 -0.18 0.00 0.48 0.00 0.00 55.95 56.97 1pqx s SER 5 Cb 0.07 0.85 0.14 0.00 0.10 0.00 0.00 66.02 67.18 1pqx s SER 5 CO 0.45 -0.12 0.85 -0.63 0.98 0.00 0.00 173.24 174.77 1pqx s ILE 6 N 0.47 4.99 0.00 -1.02 1.09 -1.26 -2.06 121.20 123.41 1pqx s ILE 6 Ca 0.01 -1.54 0.00 0.00 -1.10 0.00 0.00 60.65 58.02 1pqx s ILE 6 Cb -0.05 -4.58 0.00 0.00 -1.06 0.00 0.00 42.46 36.78 1pqx s ILE 6 CO -0.10 -1.22 0.00 -1.54 -0.10 0.00 0.00 174.94 171.98 1pqx n SER 7 N 5.82 0.00 0.00 3.58 3.41 0.49 -4.85 113.62 122.07 1pqx n SER 7 Ca 0.07 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.68 1pqx n SER 7 Cb 0.46 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.41 1pqx n SER 7 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 1pqx n GLU 8 N 1.11 2.35 0.00 4.33 1.02 -1.26 -4.92 120.64 123.27 1pqx n GLU 8 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 1pqx n GLU 8 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.42 1pqx n GLU 8 CO 0.00 0.00 0.00 0.25 1.18 0.00 0.00 177.13 178.56 1pqx n THR 9 N 0.00 0.00 1.11 2.62 -2.24 -1.26 -4.72 114.28 109.79 1pqx n THR 9 Ca 0.00 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.78 1pqx n THR 9 Cb 0.00 -0.41 0.01 0.00 -2.10 0.00 0.00 70.33 67.83 1pqx n THR 9 CO 0.00 0.00 0.00 -2.65 -0.57 0.00 0.00 175.07 171.85 1pqx n PRO 10 N -2.28 0.56 -2.73 -0.78 -0.02 -1.26 -4.76 135.00 123.73 1pqx n PRO 10 Ca 0.00 0.00 -0.21 0.00 -2.02 0.00 0.00 63.50 61.27 1pqx n PRO 10 Cb 0.38 -1.01 0.03 0.00 -0.02 0.00 0.00 33.50 32.88 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 -1.45 5.39 0.00 2.55 6.03 -1.26 -4.98 114.94 121.23 1pqx s ASN 11 Ca 0.00 -0.01 0.00 0.00 -1.03 0.00 0.00 52.86 51.82 1pqx s ASN 11 Cb 0.00 -0.95 0.00 0.00 -3.03 0.00 0.00 41.25 37.28 1pqx s ASN 11 CO 0.00 -1.04 0.00 1.57 -2.03 0.00 0.00 177.10 175.60 1pqx n HIS 12 N -2.25 -0.18 0.17 1.54 -0.00 -1.26 -4.95 115.22 108.29 1pqx n HIS 12 Ca 0.07 0.00 0.12 0.00 0.46 0.00 0.00 57.72 58.37 1pqx n HIS 12 Cb 0.59 0.04 0.03 0.00 -0.12 0.00 0.00 29.99 30.53 1pqx n HIS 12 CO 0.00 0.00 0.00 -0.91 0.46 0.00 0.00 176.34 175.89 1pqx h ASN 13 N 0.00 0.00 -3.08 0.26 4.21 -1.93 -3.46 115.58 111.58 1pqx h ASN 13 Ca 0.00 -0.03 -0.16 0.00 1.21 0.00 0.00 56.30 57.33 1pqx h ASN 13 Cb 0.00 0.00 -0.29 0.00 -1.12 0.00 0.00 38.32 36.91 1pqx h ASN 13 CO 0.00 0.01 -0.41 0.28 -1.29 0.00 0.00 177.43 176.02 1pqx s THR 14 N -3.33 -0.20 -0.14 2.81 -1.32 -1.26 -1.81 115.64 110.38 1pqx s THR 14 Ca 0.01 0.16 -0.03 0.00 -1.21 0.00 0.00 61.69 60.61 1pqx s THR 14 Cb 0.10 -0.52 -0.03 0.00 -1.51 0.00 0.00 72.50 70.54 1pqx s THR 14 CO 0.78 0.07 -0.02 -0.04 -2.21 0.00 0.00 174.62 173.19 1pqx s MET 15 N 1.75 3.54 -0.25 7.08 -1.94 -0.65 -4.84 119.30 123.99 1pqx s MET 15 Ca -0.06 -0.48 -0.16 0.00 -1.71 0.00 0.00 55.69 53.27 1pqx s MET 15 Cb -0.10 -2.91 -0.03 0.00 2.01 0.00 0.00 34.83 33.80 1pqx s MET 15 CO -0.11 0.35 0.42 0.21 -0.01 0.00 0.00 175.02 175.88 1pqx s LYS 16 N 0.08 4.08 -0.18 2.03 2.20 -1.26 -1.62 119.74 125.07 1pqx s LYS 16 Ca 0.00 0.18 -0.17 0.00 -0.36 0.00 0.00 55.97 55.63 1pqx s LYS 16 Cb -0.13 -3.62 -0.04 0.00 -1.51 0.00 0.00 37.83 32.53 1pqx s LYS 16 CO 0.02 -0.22 0.42 0.42 -0.36 0.00 0.00 175.35 175.63 1pqx s ILE 17 N 1.90 5.19 0.04 5.43 1.01 0.34 0.19 121.20 135.30 1pqx s ILE 17 Ca 0.18 0.78 -0.21 0.00 0.00 0.00 0.00 60.65 61.40 1pqx s ILE 17 Cb -0.15 -3.76 -0.06 0.00 0.01 0.00 0.00 42.46 38.50 1pqx s ILE 17 CO 0.09 0.26 0.62 -0.89 0.00 0.00 0.00 174.94 175.02 1pqx s THR 18 N 1.18 4.78 0.19 2.92 2.01 -0.87 -1.66 115.64 124.19 1pqx s THR 18 Ca 0.21 1.32 0.09 0.00 0.31 0.00 0.00 61.69 63.62 1pqx s THR 18 Cb -0.15 -3.96 -0.04 0.00 0.01 0.00 0.00 72.50 68.36 1pqx s THR 18 CO 0.08 0.47 -0.10 -0.76 -0.69 0.00 0.00 174.62 173.62 1pqx s LEU 19 N -0.57 2.93 0.00 4.42 1.43 -0.03 -2.19 118.68 124.68 1pqx s LEU 19 Ca 0.32 -0.62 0.10 0.00 -1.03 0.00 0.00 54.13 52.89 1pqx s LEU 19 Cb -0.19 -1.60 0.58 0.00 0.03 0.00 0.00 46.19 45.01 1pqx s LEU 19 CO 0.19 0.09 1.00 -1.54 0.23 0.00 0.00 176.35 176.33 1pqx n SER 20 N -0.04 0.00 -4.77 2.29 3.41 -1.23 -4.73 113.62 108.55 1pqx n SER 20 Ca -0.10 -0.56 -0.24 0.00 -0.26 0.00 0.00 58.87 57.70 1pqx n SER 20 Cb 0.56 0.00 0.09 0.00 -0.26 0.00 0.00 64.21 64.60 1pqx n SER 20 CO 0.00 0.00 0.00 -1.61 -0.16 0.00 0.00 175.04 173.27 1pqx s GLU 21 N -2.00 1.94 -0.43 4.33 8.01 -1.26 -5.06 118.70 124.23 1pqx s GLU 21 Ca 0.15 -0.74 0.05 0.00 0.01 0.00 0.00 54.97 54.44 1pqx s GLU 21 Cb 0.07 -2.29 0.17 0.00 -4.31 0.00 0.00 34.13 27.77 1pqx s GLU 21 CO 0.11 -1.29 0.51 0.45 0.01 0.00 0.00 175.26 175.05 1pqx s SER 22 N -4.61 0.01 0.00 -0.19 0.15 -1.26 -4.72 113.70 103.07 1pqx s SER 22 Ca 0.63 -1.79 0.00 0.00 0.70 0.00 0.00 55.95 55.49 1pqx s SER 22 Cb -0.08 0.98 0.00 0.00 -1.71 0.00 0.00 66.02 65.21 1pqx s SER 22 CO 0.44 -0.17 0.00 -2.11 1.20 0.00 0.00 173.24 172.60 1pqx n ARG 23 N 3.62 0.00 -2.60 5.44 1.85 -1.26 -4.59 116.66 119.12 1pqx n ARG 23 Ca 0.17 0.00 -0.09 0.00 -1.00 0.00 0.00 57.85 56.93 1pqx n ARG 23 Cb 0.51 0.00 -0.02 0.00 -1.05 0.00 0.00 32.46 31.90 1pqx n ARG 23 CO 0.00 0.00 0.00 0.39 -0.01 0.00 0.00 177.63 178.01 1pqx n GLU 24 N 0.00 -2.17 0.00 2.89 4.71 -1.26 -3.74 120.64 121.07 1pqx n GLU 24 Ca 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 57.16 57.18 1pqx n GLU 24 Cb 0.00 -3.73 0.00 0.00 -1.01 0.00 0.00 31.44 26.70 1pqx n GLU 24 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 1pqx n GLY 25 N -0.55 -0.19 3.56 0.62 0.00 -1.26 -5.10 105.19 102.27 1pqx n GLY 25 Ca 0.02 0.01 -0.42 0.00 0.00 0.00 0.00 46.02 45.63 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 -1.73 3.62 0.00 1.61 -1.94 -1.24 -5.04 119.30 114.57 1pqx s MET 26 Ca 0.00 -0.04 0.00 0.00 -1.71 0.00 0.00 55.69 53.94 1pqx s MET 26 Cb 0.00 -3.83 0.00 0.00 2.01 0.00 0.00 34.83 33.01 1pqx s MET 26 CO 0.00 -0.76 0.00 2.41 -0.01 0.00 0.00 175.02 176.66 1pqx n THR 27 N 5.59 0.00 -3.66 2.05 -1.04 -1.26 -3.96 114.28 112.00 1pqx n THR 27 Ca -0.02 0.00 -0.10 0.00 -2.04 0.00 0.00 64.05 61.89 1pqx n THR 27 Cb 0.49 0.00 -0.08 0.00 -1.82 0.00 0.00 70.33 68.91 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 -1.32 -0.74 -0.23 8.00 1.04 -1.26 -3.31 113.70 115.88 1pqx s SER 28 Ca 0.00 1.27 -0.13 0.00 0.48 0.00 0.00 55.95 57.57 1pqx s SER 28 Cb 0.00 1.20 0.07 0.00 0.10 0.00 0.00 66.02 67.39 1pqx s SER 28 CO 0.00 -0.22 0.57 -1.81 0.98 0.00 0.00 173.24 172.76 1pqx s ASP 29 N 1.09 -0.77 0.09 7.02 1.01 -0.53 -4.98 116.67 119.60 1pqx s ASP 29 Ca -0.06 1.26 -0.01 0.00 0.71 0.00 0.00 52.55 54.44 1pqx s ASP 29 Cb -0.05 1.13 -0.04 0.00 1.01 0.00 0.00 42.92 44.96 1pqx s ASP 29 CO -0.11 -0.22 0.27 0.28 0.21 0.00 0.00 175.17 175.60 1pqx s THR 30 N 1.53 5.32 -0.13 -1.27 -1.32 -1.26 -1.32 115.64 117.18 1pqx s THR 30 Ca -0.10 -0.30 -0.01 0.00 -1.21 0.00 0.00 61.69 60.08 1pqx s THR 30 Cb -0.06 -3.64 0.03 0.00 -1.51 0.00 0.00 72.50 67.32 1pqx s THR 30 CO -0.17 0.09 -0.05 -0.31 -2.21 0.00 0.00 174.62 171.97 1pqx s TYR 31 N -1.58 1.39 -0.06 9.09 2.02 -0.30 -4.96 117.35 122.94 1pqx s TYR 31 Ca 0.37 -0.78 0.01 0.00 -0.37 0.00 0.00 57.07 56.30 1pqx s TYR 31 Cb -0.13 -1.17 -0.02 0.00 -0.40 0.00 0.00 41.96 40.24 1pqx s TYR 31 CO 0.27 -0.53 0.06 0.25 -1.57 0.00 0.00 175.55 174.03 1pqx n THR 32 N 4.96 0.00 -2.70 -0.71 -2.24 -1.26 -2.43 114.28 109.91 1pqx n THR 32 Ca -0.11 -0.46 -0.07 0.00 -2.27 0.00 0.00 64.05 61.15 1pqx n THR 32 Cb 0.49 0.99 0.12 0.00 -2.10 0.00 0.00 70.33 69.83 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 -1.04 1.22 -1.17 -0.78 2.85 -1.26 -5.00 118.16 112.97 1pqx n LYS 33 Ca 0.00 -1.82 0.13 0.00 -1.05 0.00 0.00 58.31 55.57 1pqx n LYS 33 Cb 0.02 -0.05 -0.05 0.00 -0.65 0.00 0.00 35.03 34.30 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 -0.68 -0.16 0.00 0.58 0.31 -1.26 -5.06 118.33 112.06 1pqx n VAL 34 Ca -0.04 0.42 0.00 0.00 -0.01 0.00 0.00 64.34 64.71 1pqx n VAL 34 Cb 0.85 -0.76 0.00 0.00 -0.91 0.00 0.00 33.84 33.02 1pqx n VAL 34 CO 0.00 0.00 0.00 0.47 -1.32 0.00 0.00 176.83 175.98 1pqx n ASP 35 N -4.18 0.00 0.00 4.52 8.00 -1.26 -5.04 116.55 118.59 1pqx n ASP 35 Ca -0.04 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.46 1pqx n ASP 35 Cb 0.60 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.70 1pqx n ASP 35 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1pqx n ASP 36 N 0.00 -0.04 0.18 -2.24 2.03 -1.26 -4.93 116.55 110.29 1pqx n ASP 36 Ca 0.00 0.02 0.06 0.00 0.52 0.00 0.00 54.79 55.38 1pqx n ASP 36 Cb 0.00 0.23 0.31 0.00 -0.72 0.00 0.00 41.12 40.94 1pqx n ASP 36 CO 0.00 0.00 0.00 0.28 -1.92 0.00 0.00 177.20 175.56 1pqx h SER 37 N 0.00 0.00 -3.21 1.67 0.02 -2.03 -3.39 113.55 106.60 1pqx h SER 37 Ca 0.00 0.00 -0.57 0.00 -0.84 0.00 0.00 61.79 60.38 1pqx h SER 37 Cb 0.00 0.00 -0.04 0.00 0.14 0.00 0.00 62.40 62.50 1pqx h SER 37 CO 0.00 0.00 -0.22 0.00 -1.14 0.00 0.00 176.83 175.47 1pqx s GLN 38 N -3.33 3.75 0.30 3.45 -2.07 -1.26 -5.04 119.66 115.46 1pqx s GLN 38 Ca -0.01 0.15 -0.29 0.00 -1.82 0.00 0.00 55.36 53.38 1pqx s GLN 38 Cb 0.03 -2.87 -0.13 0.00 -1.09 0.00 0.00 33.01 28.95 1pqx s GLN 38 CO 0.10 0.47 1.36 -0.35 -1.32 0.00 0.00 175.29 175.56 1pqx n PRO 39 N 0.44 2.15 -0.35 9.60 -0.04 -1.26 -4.82 135.00 140.73 1pqx n PRO 39 Ca -0.04 0.76 0.24 0.00 -0.04 0.00 0.00 63.50 64.41 1pqx n PRO 39 Cb 0.52 -2.39 0.48 0.00 -0.04 0.00 0.00 33.50 32.07 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 3.38 2.04 -0.49 0.55 0.00 -1.96 1.41 119.26 124.19 1pqx h ALA 40 Ca -0.46 0.15 0.12 0.00 0.00 0.00 0.00 54.91 54.72 1pqx h ALA 40 Cb 1.27 0.11 -0.02 0.00 0.00 0.00 0.00 17.79 19.15 1pqx h ALA 40 CO 0.69 -0.59 0.34 0.74 0.00 0.00 0.00 179.25 180.43 1pqx h PHE 41 N 0.37 0.12 0.00 0.00 0.04 -1.91 0.14 116.94 115.70 1pqx h PHE 41 Ca 0.70 0.00 -0.08 0.00 2.80 0.00 0.00 57.97 61.40 1pqx h PHE 41 Cb 1.64 -0.04 -0.01 0.00 2.20 0.00 0.00 35.95 39.74 1pqx h PHE 41 CO -0.01 0.05 -0.39 0.82 -0.60 0.00 0.00 178.31 178.19 1pqx h ILE 42 N 0.11 0.73 -0.82 -0.55 1.08 0.16 -3.09 117.51 115.13 1pqx h ILE 42 Ca 0.23 -1.79 -0.03 0.00 -0.39 0.00 0.00 64.86 62.88 1pqx h ILE 42 Cb 0.76 2.18 -0.04 0.00 -3.07 0.00 0.00 36.82 36.66 1pqx h ILE 42 CO -0.03 0.38 0.38 0.78 -0.69 0.00 0.00 178.15 178.97 1pqx h ASN 43 N 0.00 1.08 0.08 1.72 -0.26 -0.49 -2.56 115.58 115.15 1pqx h ASN 43 Ca -0.00 -0.14 0.01 0.00 -0.56 0.00 0.00 56.30 55.61 1pqx h ASN 43 Cb 1.15 -0.28 -0.02 0.00 -1.06 0.00 0.00 38.32 38.11 1pqx h ASN 43 CO 0.05 0.92 -0.13 -0.78 -1.06 0.00 0.00 177.43 176.43 1pqx h ASP 44 N 1.17 -0.36 -0.65 5.81 3.58 -1.45 0.21 116.42 124.73 1pqx h ASP 44 Ca 0.28 0.04 0.12 0.00 0.42 0.00 0.00 57.03 57.89 1pqx h ASP 44 Cb 0.14 0.14 -0.12 0.00 1.72 0.00 0.00 39.33 41.20 1pqx h ASP 44 CO -0.03 -0.19 -0.29 0.40 -2.88 0.00 0.00 179.24 176.24 1pqx h ILE 45 N -0.26 0.19 -0.73 2.25 2.04 -1.51 3.07 117.51 122.57 1pqx h ILE 45 Ca 0.02 0.00 -0.02 0.00 1.00 0.00 0.00 64.86 65.86 1pqx h ILE 45 Cb 0.27 0.19 -0.03 0.00 -0.74 0.00 0.00 36.82 36.51 1pqx h ILE 45 CO -0.07 0.00 0.38 -0.07 0.00 0.00 0.00 178.15 178.39 1pqx h LEU 46 N -0.11 0.92 -0.14 1.44 3.38 -1.16 -1.07 115.31 118.57 1pqx h LEU 46 Ca 0.27 -0.08 0.00 0.00 0.09 0.00 0.00 57.88 58.16 1pqx h LEU 46 Cb 0.55 -0.23 0.00 0.00 0.09 0.00 0.00 40.66 41.06 1pqx h LEU 46 CO -0.71 0.75 -0.16 0.29 0.09 0.00 0.00 178.44 178.70 1pqx n LYS 47 N -4.35 0.41 -2.65 1.13 5.02 0.14 -4.80 118.16 113.06 1pqx n LYS 47 Ca 0.07 -0.14 -0.43 0.00 -2.02 0.00 0.00 58.31 55.79 1pqx n LYS 47 Cb 0.11 -1.50 -0.02 0.00 -0.02 0.00 0.00 35.03 33.60 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 -2.69 4.64 0.03 -0.18 1.01 0.98 -4.97 120.40 119.22 1pqx s VAL 48 Ca 0.22 1.97 -0.35 0.00 0.00 0.00 0.00 61.98 63.82 1pqx s VAL 48 Cb 0.19 -4.32 -0.14 0.00 0.00 0.00 0.00 36.38 32.11 1pqx s VAL 48 CO 0.53 -0.23 1.63 -0.62 0.00 0.00 0.00 175.10 176.41 1pqx n GLU 49 N 6.42 1.84 0.00 2.72 4.71 -1.26 -2.54 120.64 132.53 1pqx n GLU 49 Ca 0.12 0.67 0.00 0.00 -0.01 0.00 0.00 57.16 57.94 1pqx n GLU 49 Cb 0.46 -2.42 0.00 0.00 -1.01 0.00 0.00 31.44 28.47 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 3.59 3.50 3.80 0.62 0.00 -1.26 -4.93 105.19 110.51 1pqx n GLY 50 Ca 0.20 -0.95 -0.34 0.00 0.00 0.00 0.00 46.02 44.92 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 -0.04 4.30 -0.13 1.61 1.01 -1.05 -1.94 120.40 124.16 1pqx s VAL 51 Ca 0.00 1.59 0.06 0.00 0.00 0.00 0.00 61.98 63.63 1pqx s VAL 51 Cb 0.00 -3.74 -0.12 0.00 0.00 0.00 0.00 36.38 32.52 1pqx s VAL 51 CO 0.00 -0.15 -0.04 1.17 0.00 0.00 0.00 175.10 176.08 1pqx n LYS 52 N -0.22 1.35 -3.95 2.72 4.81 0.93 -4.83 118.16 118.97 1pqx n LYS 52 Ca 0.05 0.03 0.01 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 34.30 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 -4.84 0.00 -0.08 3.14 0.15 -1.01 -4.94 113.70 106.12 1pqx s SER 53 Ca -0.12 -0.34 -0.07 0.00 0.70 0.00 0.00 55.95 56.12 1pqx s SER 53 Cb 0.04 0.25 0.02 0.00 -1.71 0.00 0.00 66.02 64.63 1pqx s SER 53 CO 0.40 -0.50 0.21 -0.63 1.20 0.00 0.00 173.24 173.92 1pqx s ILE 54 N -2.07 -0.00 -0.20 6.45 1.01 -1.02 -2.61 121.20 122.75 1pqx s ILE 54 Ca 0.27 0.02 0.00 0.00 0.00 0.00 0.00 60.65 60.94 1pqx s ILE 54 Cb -0.01 -0.31 0.05 0.00 0.01 0.00 0.00 42.46 42.20 1pqx s ILE 54 CO 0.01 0.01 -0.06 0.12 0.00 0.00 0.00 174.94 175.01 1pqx s PHE 55 N 0.23 2.15 -0.12 3.97 5.36 -0.78 -1.15 117.98 127.64 1pqx s PHE 55 Ca -0.01 -1.48 -0.16 0.00 -0.96 0.00 0.00 56.93 54.31 1pqx s PHE 55 Cb -0.02 -1.50 -0.05 0.00 -0.34 0.00 0.00 43.02 41.11 1pqx s PHE 55 CO -0.01 -0.72 0.40 -1.58 -1.46 0.00 0.00 175.22 171.86 1pqx s HIS 56 N 1.48 3.52 0.01 10.12 5.65 -0.43 -1.37 115.29 134.26 1pqx s HIS 56 Ca -0.02 0.80 -0.28 0.00 0.25 0.00 0.00 55.06 55.81 1pqx s HIS 56 Cb -0.17 -2.45 0.09 0.00 -1.18 0.00 0.00 32.58 28.87 1pqx s HIS 56 CO -0.07 0.25 0.78 0.54 -0.65 0.00 0.00 174.74 175.59 1pqx s VAL 57 N 0.37 0.00 0.00 0.89 0.11 -1.06 -1.46 120.40 119.25 1pqx s VAL 57 Ca 0.22 0.00 0.00 0.00 -2.93 0.00 0.00 61.98 59.27 1pqx s VAL 57 Cb -0.15 -1.00 0.00 0.00 -1.53 0.00 0.00 36.38 33.70 1pqx s VAL 57 CO 0.08 0.00 0.00 0.80 -3.33 0.00 0.00 175.10 172.65 1pqx n MET 58 N 0.08 0.00 -1.14 1.54 1.56 -1.21 -1.58 117.12 116.37 1pqx n MET 58 Ca -0.13 0.00 -0.16 0.00 -0.27 0.00 0.00 57.70 57.13 1pqx n MET 58 Cb 0.61 0.00 0.23 0.00 2.15 0.00 0.00 33.22 36.22 1pqx n MET 58 CO 0.00 0.00 0.00 -0.40 -0.73 0.00 0.00 175.97 174.84 1pqx n ASP 59 N -2.11 4.19 -4.12 6.12 5.75 -1.26 -4.59 116.55 120.53 1pqx n ASP 59 Ca 0.00 -3.46 -0.11 0.00 -0.01 0.00 0.00 54.79 51.21 1pqx n ASP 59 Cb 0.00 -0.80 -0.08 0.00 -1.03 0.00 0.00 41.12 39.21 1pqx n ASP 59 CO 0.00 0.00 0.00 0.72 -0.11 0.00 0.00 177.20 177.81 1pqx s PHE 60 N -3.18 0.83 -0.01 2.11 -0.12 -0.61 -0.85 117.98 116.15 1pqx s PHE 60 Ca 0.56 -1.11 0.01 0.00 -0.05 0.00 0.00 56.93 56.34 1pqx s PHE 60 Cb 0.46 -0.26 0.01 0.00 -0.63 0.00 0.00 43.02 42.60 1pqx s PHE 60 CO 0.12 -0.77 -0.04 0.42 -0.05 0.00 0.00 175.22 174.90 1pqx s ILE 61 N -4.10 0.35 -0.40 -4.49 1.01 -0.67 -2.56 121.20 110.35 1pqx s ILE 61 Ca 0.32 -0.13 -0.14 0.00 0.00 0.00 0.00 60.65 60.69 1pqx s ILE 61 Cb 0.04 -0.33 0.02 0.00 0.01 0.00 0.00 42.46 42.20 1pqx s ILE 61 CO 0.10 0.12 0.28 -0.44 0.00 0.00 0.00 174.94 175.00 1pqx s SER 62 N 0.22 6.02 -0.38 3.58 0.01 -0.47 -0.50 113.70 122.17 1pqx s SER 62 Ca -0.02 -0.92 -0.15 0.00 1.31 0.00 0.00 55.95 56.17 1pqx s SER 62 Cb -0.06 -2.13 0.00 0.00 0.21 0.00 0.00 66.02 64.05 1pqx s SER 62 CO -0.00 -0.43 0.33 -0.69 0.41 0.00 0.00 173.24 172.85 1pqx s VAL 63 N 1.65 5.21 -0.15 3.43 1.01 -0.64 -1.87 120.40 129.05 1pqx s VAL 63 Ca 0.04 -0.33 -0.06 0.00 0.00 0.00 0.00 61.98 61.64 1pqx s VAL 63 Cb -0.19 -3.88 -0.04 0.00 0.00 0.00 0.00 36.38 32.28 1pqx s VAL 63 CO 0.09 -0.21 0.05 1.51 0.00 0.00 0.00 175.10 176.54 1pqx s ASP 64 N 1.73 5.59 0.15 3.32 -4.77 -1.07 -1.64 116.67 119.98 1pqx s ASP 64 Ca 0.08 0.14 0.00 0.00 -3.30 0.00 0.00 52.55 49.48 1pqx s ASP 64 Cb -0.18 -1.85 -0.00 0.00 -1.09 0.00 0.00 42.92 39.81 1pqx s ASP 64 CO 0.11 0.26 0.01 2.29 0.70 0.00 0.00 175.17 178.54 1pqx n LYS 65 N 2.94 1.47 -3.51 2.11 2.85 -0.75 -0.05 118.16 123.23 1pqx n LYS 65 Ca -0.18 -1.11 -0.37 0.00 -1.05 0.00 0.00 58.31 55.60 1pqx n LYS 65 Cb 0.53 0.35 -0.08 0.00 -0.65 0.00 0.00 35.03 35.19 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 -2.54 4.19 0.61 -1.58 2.02 -0.82 -4.70 118.70 115.88 1pqx s GLU 66 Ca 0.01 0.06 0.26 0.00 0.02 0.00 0.00 54.97 55.32 1pqx s GLU 66 Cb 0.00 -3.49 1.14 0.00 0.10 0.00 0.00 34.13 31.88 1pqx s GLU 66 CO 0.01 0.09 1.56 -0.97 0.02 0.00 0.00 175.26 175.98 1pqx h ASN 67 N 7.13 0.00 -0.04 -0.19 -0.00 -1.92 1.22 115.58 121.78 1pqx h ASN 67 Ca -0.38 0.00 -0.12 0.00 -0.00 0.00 0.00 56.30 55.80 1pqx h ASN 67 Cb 1.16 0.00 -0.01 0.00 -0.00 0.00 0.00 38.32 39.47 1pqx h ASN 67 CO 0.72 0.00 -0.34 0.44 -0.00 0.00 0.00 177.43 178.25 1pqx h ASP 68 N 0.00 0.54 -3.56 1.15 3.32 -1.96 -3.44 116.42 112.46 1pqx h ASP 68 Ca 0.32 -0.22 -0.48 0.00 0.02 0.00 0.00 57.03 56.67 1pqx h ASP 68 Cb 2.03 -0.15 0.05 0.00 0.22 0.00 0.00 39.33 41.47 1pqx h ASP 68 CO -0.00 0.84 0.14 0.00 -1.72 0.00 0.00 179.24 178.49 1pqx s ALA 69 N -4.34 3.37 0.47 3.45 0.00 0.42 -5.11 121.76 120.02 1pqx s ALA 69 Ca -0.07 -0.65 0.06 0.00 0.00 0.00 0.00 51.96 51.30 1pqx s ALA 69 Cb 0.13 -2.57 -0.01 0.00 0.00 0.00 0.00 23.12 20.67 1pqx s ALA 69 CO 0.81 -0.61 0.29 -0.80 0.00 0.00 0.00 175.76 175.44 1pqx s ASN 70 N -4.23 4.59 -0.21 0.00 -0.87 -1.26 -4.80 114.94 108.16 1pqx s ASN 70 Ca 0.51 -1.13 -0.17 0.00 -1.57 0.00 0.00 52.86 50.50 1pqx s ASN 70 Cb -0.10 -0.06 -0.19 0.00 -0.02 0.00 0.00 41.25 40.88 1pqx s ASN 70 CO 0.45 -0.81 0.09 0.79 -2.57 0.00 0.00 177.10 175.05 1pqx n TRP 71 N -1.50 0.79 0.21 2.20 7.02 -1.26 -3.63 117.44 121.28 1pqx n TRP 71 Ca -0.02 0.30 0.16 0.00 -1.02 0.00 0.00 57.50 56.92 1pqx n TRP 71 Cb 0.64 -1.08 0.67 0.00 -2.42 0.00 0.00 31.31 29.12 1pqx n TRP 71 CO 0.00 0.00 0.00 1.05 -2.02 0.00 0.00 177.69 176.72 1pqx h GLU 72 N -0.80 0.00 0.08 -0.99 4.11 -1.98 1.82 114.58 116.82 1pqx h GLU 72 Ca -0.45 0.00 -0.30 0.00 0.07 0.00 0.00 59.36 58.69 1pqx h GLU 72 Cb 1.51 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.74 1pqx h GLU 72 CO -0.21 0.00 -1.59 0.00 0.07 0.00 0.00 179.01 177.28 1pqx h THR 73 N 0.00 0.84 0.08 -1.06 1.03 -2.01 -3.38 112.91 108.40 1pqx h THR 73 Ca 0.10 -2.31 -0.27 0.00 -0.01 0.00 0.00 66.41 63.93 1pqx h THR 73 Cb 1.14 2.48 0.02 0.00 -1.07 0.00 0.00 68.15 70.71 1pqx h THR 73 CO -0.00 0.66 -1.14 0.58 -0.01 0.00 0.00 175.52 175.61 1pqx h VAL 74 N -0.38 1.36 -0.15 0.00 2.07 -0.98 -3.36 116.25 114.81 1pqx h VAL 74 Ca -0.37 -2.55 0.03 0.00 0.82 0.00 0.00 66.70 64.63 1pqx h VAL 74 Cb 1.72 2.63 -0.06 0.00 -1.52 0.00 0.00 31.29 34.06 1pqx h VAL 74 CO -0.01 0.77 -0.53 -0.07 0.02 0.00 0.00 177.57 177.74 1pqx h LEU 75 N 0.23 -1.70 -1.87 2.57 3.38 0.25 0.42 115.31 118.59 1pqx h LEU 75 Ca -0.14 0.20 0.48 0.00 0.09 0.00 0.00 57.88 58.51 1pqx h LEU 75 Cb 1.80 0.67 -0.08 0.00 0.09 0.00 0.00 40.66 43.14 1pqx h LEU 75 CO 0.21 -0.47 1.14 -0.65 0.09 0.00 0.00 178.44 178.76 1pqx h PRO 76 N -0.56 0.03 0.22 1.13 0.10 -1.73 0.97 132.00 132.14 1pqx h PRO 76 Ca 0.03 -0.00 -0.31 0.00 0.10 0.00 0.00 66.00 65.82 1pqx h PRO 76 Cb 0.66 -0.01 0.03 0.00 0.10 0.00 0.00 31.00 31.79 1pqx h PRO 76 CO -0.44 0.02 -1.41 0.87 0.10 0.00 0.00 178.00 177.14 1pqx h LYS 77 N 0.03 0.46 0.18 1.05 1.57 -1.17 -3.27 116.57 115.42 1pqx h LYS 77 Ca 0.81 -0.78 0.01 0.00 -1.87 0.00 0.00 60.65 58.82 1pqx h LYS 77 Cb 3.09 0.29 -0.02 0.00 0.08 0.00 0.00 32.23 35.66 1pqx h LYS 77 CO -0.09 1.37 -0.21 0.28 -0.57 0.00 0.00 179.45 180.22 1pqx h VAL 78 N 0.01 0.53 -0.95 0.50 2.07 0.25 -2.35 116.25 116.31 1pqx h VAL 78 Ca -0.26 0.00 0.18 0.00 0.82 0.00 0.00 66.70 67.44 1pqx h VAL 78 Cb 2.04 0.53 -0.10 0.00 -1.52 0.00 0.00 31.29 32.24 1pqx h VAL 78 CO 0.22 0.00 0.54 -0.08 0.02 0.00 0.00 177.57 178.28 1pqx h GLU 79 N -0.44 0.68 -0.84 1.57 4.81 -1.32 0.23 114.58 119.28 1pqx h GLU 79 Ca 0.01 -0.04 0.20 0.00 -0.13 0.00 0.00 59.36 59.40 1pqx h GLU 79 Cb 0.43 -0.15 -0.05 0.00 0.63 0.00 0.00 28.75 29.60 1pqx h GLU 79 CO -0.07 0.45 0.57 0.00 -0.73 0.00 0.00 179.01 179.23 1pqx h ALA 80 N 1.62 2.38 0.62 2.92 0.00 -1.47 -1.36 119.26 123.98 1pqx h ALA 80 Ca 0.54 -0.00 -0.03 0.00 0.00 0.00 0.00 54.91 55.42 1pqx h ALA 80 Cb 0.82 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.61 1pqx h ALA 80 CO -0.38 -0.63 -0.34 0.28 0.00 0.00 0.00 179.25 178.17 1pqx h VAL 81 N 0.26 0.00 -0.13 0.00 2.07 -0.47 -2.58 116.25 115.40 1pqx h VAL 81 Ca 0.42 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.91 1pqx h VAL 81 Cb 1.24 0.00 -0.02 0.00 -1.52 0.00 0.00 31.29 30.99 1pqx h VAL 81 CO -0.11 0.00 0.04 0.49 0.02 0.00 0.00 177.57 178.01 1pqx n PHE 82 N -4.53 0.44 -3.24 1.57 3.72 -0.95 -4.47 117.46 110.00 1pqx n PHE 82 Ca -0.11 -0.34 -0.04 0.00 -0.05 0.00 0.00 57.45 56.91 1pqx n PHE 82 Cb 0.36 -0.24 -0.03 0.00 -0.94 0.00 0.00 39.48 38.62 1pqx n PHE 82 CO 0.00 0.00 0.00 -1.21 -0.05 0.00 0.00 176.76 175.50 1pqx s GLU 83 N -1.08 0.62 0.00 -1.08 2.02 -0.55 -4.97 118.70 113.65 1pqx s GLU 83 Ca 0.10 -0.05 0.00 0.00 0.02 0.00 0.00 54.97 55.04 1pqx s GLU 83 Cb 0.08 -0.10 0.00 0.00 0.10 0.00 0.00 34.13 34.21 1pqx s GLU 83 CO 0.03 -1.12 0.00 1.47 0.02 0.00 0.00 175.26 175.66 1pqx n LEU 84 N 4.89 0.00 0.00 1.80 -0.00 -1.24 -4.36 117.00 118.08 1pqx n LEU 84 Ca 0.07 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 56.08 1pqx n LEU 84 Cb 0.52 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.94 1pqx n LEU 84 CO -0.00 0.00 0.00 -0.62 -0.00 0.00 0.00 177.39 176.77 1pqx n GLU 85 N 0.00 0.00 -2.76 1.47 -0.58 -1.26 -4.58 120.64 112.93 1pqx n GLU 85 Ca 0.00 0.00 -0.34 0.00 -0.42 0.00 0.00 57.16 56.40 1pqx n GLU 85 Cb 0.00 0.00 -0.06 0.00 -0.57 0.00 0.00 31.44 30.81 1pqx n GLU 85 CO 0.00 0.00 0.00 -1.01 -0.48 0.00 0.00 177.13 175.64 1pqx s HIS 86 N 0.00 3.30 -0.14 -0.32 3.76 -1.26 -5.00 115.29 115.63 1pqx s HIS 86 Ca 0.00 1.63 -0.18 0.00 -0.15 0.00 0.00 55.06 56.36 1pqx s HIS 86 Cb 0.00 -2.90 -0.16 0.00 1.11 0.00 0.00 32.58 30.63 1pqx s HIS 86 CO 0.00 -0.21 0.39 1.25 -0.85 0.00 0.00 174.74 175.32 1pqx h HIS 87 N 2.02 0.00 -3.92 1.40 2.76 -2.05 -3.50 115.15 111.85 1pqx h HIS 87 Ca -0.49 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 57.68 1pqx h HIS 87 Cb 1.19 0.00 0.00 0.00 1.55 0.00 0.00 27.41 30.15 1pqx h HIS 87 CO 0.61 0.69 -0.73 1.58 -1.30 0.00 0.00 177.93 178.78 1pqx n HIS 88 N -4.64 -3.66 -2.28 5.26 -0.00 -1.26 -4.82 115.22 103.82 1pqx n HIS 88 Ca -0.10 2.18 -0.42 0.00 -0.00 0.00 0.00 57.72 59.38 1pqx n HIS 88 Cb 0.35 -3.37 -0.02 0.00 -0.00 0.00 0.00 29.99 26.95 1pqx n HIS 88 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 1pqx s HIS 89 N -0.44 2.21 0.00 1.57 3.76 -1.26 -4.44 115.29 116.69 1pqx s HIS 89 Ca 0.00 0.61 0.00 0.00 -0.15 0.00 0.00 55.06 55.52 1pqx s HIS 89 Cb 0.00 -4.29 0.00 0.00 1.11 0.00 0.00 32.58 29.40 1pqx s HIS 89 CO 0.00 -2.16 0.00 1.58 -0.85 0.00 0.00 174.74 173.31 1pqx n HIS 90 N 9.62 0.00 0.28 1.40 -0.00 -1.26 -5.35 115.22 119.91 1pqx n HIS 90 Ca 0.17 0.00 0.02 0.00 -0.00 0.00 0.00 57.72 57.91 1pqx n HIS 90 Cb 0.48 0.05 0.13 0.00 -0.00 0.00 0.00 29.99 30.65 1pqx n HIS 90 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92