#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 2.05 -0.52 0.03 1.02 -1.17 -5.01 119.74 116.15 1pqx s LYS 2 Ca 0.00 -1.69 -0.29 0.00 0.02 0.00 0.00 55.97 54.01 1pqx s LYS 2 Cb 0.00 0.50 0.03 0.00 -0.52 0.00 0.00 37.83 37.84 1pqx s LYS 2 CO 0.00 -0.89 1.20 0.42 -0.92 0.00 0.00 175.35 175.17 1pqx s ILE 3 N -2.74 4.07 0.00 2.17 1.01 -1.26 -3.81 121.20 120.64 1pqx s ILE 3 Ca 0.26 1.03 0.00 0.00 0.00 0.00 0.00 60.65 61.94 1pqx s ILE 3 Cb -0.02 -4.61 0.00 0.00 0.01 0.00 0.00 42.46 37.84 1pqx s ILE 3 CO 0.18 -1.14 0.00 -0.38 0.00 0.00 0.00 174.94 173.61 1pqx n ILE 4 N 6.81 0.00 -2.41 2.92 2.08 -1.00 -4.99 119.36 122.76 1pqx n ILE 4 Ca 0.11 0.06 -0.43 0.00 0.56 0.00 0.00 62.75 63.06 1pqx n ILE 4 Cb 0.49 -0.86 -0.02 0.00 -0.75 0.00 0.00 39.64 38.50 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 -1.27 6.98 -0.04 4.38 0.01 -1.26 -4.87 113.70 117.63 1pqx s SER 5 Ca 0.00 1.80 -0.04 0.00 1.31 0.00 0.00 55.95 59.02 1pqx s SER 5 Cb 0.00 -2.55 -0.01 0.00 0.21 0.00 0.00 66.02 63.67 1pqx s SER 5 CO 0.00 -0.68 -0.08 -0.38 0.41 0.00 0.00 173.24 172.52 1pqx n ILE 6 N 4.95 0.36 -1.50 1.44 5.41 -1.25 -2.49 119.36 126.27 1pqx n ILE 6 Ca 0.12 0.42 0.00 0.00 1.00 0.00 0.00 62.75 64.29 1pqx n ILE 6 Cb 0.45 -1.71 0.00 0.00 -0.71 0.00 0.00 39.64 37.68 1pqx n ILE 6 CO 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 176.55 176.31 1pqx n SER 7 N -2.94 -7.82 -0.81 4.38 2.88 -1.26 0.18 113.62 108.22 1pqx n SER 7 Ca -0.03 1.06 0.00 0.00 -1.33 0.00 0.00 58.87 58.57 1pqx n SER 7 Cb 0.11 -3.82 0.00 0.00 -0.75 0.00 0.00 64.21 59.76 1pqx n SER 7 CO 0.00 0.00 0.00 -1.84 -1.23 0.00 0.00 175.04 171.97 1pqx n GLU 8 N 0.46 1.88 -4.05 -1.46 0.00 -1.26 -3.02 120.64 113.19 1pqx n GLU 8 Ca 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 57.16 57.06 1pqx n GLU 8 Cb 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 31.44 31.36 1pqx n GLU 8 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.13 178.08 1pqx s THR 9 N -0.56 0.05 -0.50 3.84 -4.23 -1.26 -5.00 115.64 107.98 1pqx s THR 9 Ca 0.00 -1.61 0.23 0.00 -1.18 0.00 0.00 61.69 59.13 1pqx s THR 9 Cb 0.00 -2.06 0.24 0.00 1.34 0.00 0.00 72.50 72.01 1pqx s THR 9 CO 0.00 -0.22 1.69 -2.65 -0.54 0.00 0.00 174.62 172.90 1pqx n PRO 10 N -0.23 0.18 -0.00 3.99 -0.02 -1.26 -2.17 135.00 135.49 1pqx n PRO 10 Ca -0.04 0.42 0.07 0.00 -2.02 0.00 0.00 63.50 61.93 1pqx n PRO 10 Cb 0.63 -1.85 -0.08 0.00 -0.02 0.00 0.00 33.50 32.18 1pqx n PRO 10 CO 0.00 0.00 0.00 0.27 1.98 0.00 0.00 175.50 177.75 1pqx n ASN 11 N -2.19 0.75 -2.94 2.55 6.94 -1.26 -5.07 115.26 114.04 1pqx n ASN 11 Ca 0.02 -0.76 -0.01 0.00 -0.02 0.00 0.00 54.58 53.81 1pqx n ASN 11 Cb 0.21 1.06 -0.01 0.00 -2.36 0.00 0.00 39.78 38.68 1pqx n ASN 11 CO 0.00 0.00 0.00 1.41 -1.03 0.00 0.00 177.26 177.64 1pqx n HIS 12 N -1.39 -1.83 0.00 -2.53 8.25 -0.92 -4.98 115.22 111.81 1pqx n HIS 12 Ca 0.02 0.92 0.00 0.00 -0.26 0.00 0.00 57.72 58.41 1pqx n HIS 12 Cb 0.23 -2.30 0.00 0.00 1.12 0.00 0.00 29.99 29.05 1pqx n HIS 12 CO 0.00 0.00 0.00 0.09 0.64 0.00 0.00 176.34 177.07 1pqx n ASN 13 N 1.50 0.00 -3.70 0.41 4.13 -1.26 -4.91 115.26 111.43 1pqx n ASN 13 Ca -0.08 0.00 -0.12 0.00 1.68 0.00 0.00 54.58 56.07 1pqx n ASN 13 Cb 0.29 0.00 -0.12 0.00 -1.54 0.00 0.00 39.78 38.41 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 -0.17 0.38 3.41 -1.32 -1.26 -0.38 115.64 115.30 1pqx s THR 14 Ca 0.00 0.16 0.08 0.00 -1.21 0.00 0.00 61.69 60.72 1pqx s THR 14 Cb 0.00 -0.48 -0.04 0.00 -1.51 0.00 0.00 72.50 70.46 1pqx s THR 14 CO 0.00 0.07 0.18 0.00 -2.21 0.00 0.00 174.62 172.66 1pqx s MET 15 N 1.66 2.32 0.37 7.08 0.23 -0.89 -4.65 119.30 125.42 1pqx s MET 15 Ca -0.07 -1.67 0.06 0.00 -1.03 0.00 0.00 55.69 52.98 1pqx s MET 15 Cb -0.10 -2.11 -0.00 0.00 -1.53 0.00 0.00 34.83 31.08 1pqx s MET 15 CO -0.10 -0.02 0.52 0.15 -2.03 0.00 0.00 175.02 173.54 1pqx s LYS 16 N -3.90 3.02 -0.25 3.16 1.02 0.47 -1.75 119.74 121.52 1pqx s LYS 16 Ca 0.40 -1.03 -0.03 0.00 0.02 0.00 0.00 55.97 55.33 1pqx s LYS 16 Cb 0.00 -2.78 0.11 0.00 -0.52 0.00 0.00 37.83 34.64 1pqx s LYS 16 CO 0.23 -0.07 0.23 0.42 -0.92 0.00 0.00 175.35 175.24 1pqx s ILE 17 N -2.26 -0.31 0.23 2.17 1.01 0.07 -3.89 121.20 118.22 1pqx s ILE 17 Ca 0.48 -0.34 -0.14 0.00 0.00 0.00 0.00 60.65 60.66 1pqx s ILE 17 Cb -0.10 -0.83 -0.08 0.00 0.01 0.00 0.00 42.46 41.47 1pqx s ILE 17 CO 0.32 -0.37 0.62 -0.89 0.00 0.00 0.00 174.94 174.62 1pqx s THR 18 N 2.30 4.79 -0.81 2.92 2.01 -1.04 -2.06 115.64 123.75 1pqx s THR 18 Ca 0.08 0.82 0.18 0.00 0.31 0.00 0.00 61.69 63.08 1pqx s THR 18 Cb -0.15 -3.69 -0.20 0.00 0.01 0.00 0.00 72.50 68.47 1pqx s THR 18 CO -0.23 0.03 0.75 0.18 -0.69 0.00 0.00 174.62 174.67 1pqx n LEU 19 N 0.21 0.81 0.00 4.42 4.77 -1.25 -2.38 117.00 123.58 1pqx n LEU 19 Ca -0.01 -0.47 0.00 0.00 -0.03 0.00 0.00 56.01 55.50 1pqx n LEU 19 Cb 0.52 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.61 1pqx n LEU 19 CO 0.43 0.20 0.00 -1.54 -1.33 0.00 0.00 177.39 175.15 1pqx n SER 20 N -1.47 0.00 -3.93 -1.43 3.41 -1.26 -3.02 113.62 105.92 1pqx n SER 20 Ca 0.03 0.00 -0.09 0.00 -0.26 0.00 0.00 58.87 58.55 1pqx n SER 20 Cb 0.29 0.00 -0.09 0.00 -0.26 0.00 0.00 64.21 64.15 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 -0.58 0.61 0.34 4.33 2.02 -1.26 -5.04 118.70 119.12 1pqx s GLU 21 Ca 0.00 -0.79 -0.06 0.00 0.02 0.00 0.00 54.97 54.13 1pqx s GLU 21 Cb 0.00 0.24 0.01 0.00 0.10 0.00 0.00 34.13 34.48 1pqx s GLU 21 CO 0.00 -0.16 0.53 -1.12 0.02 0.00 0.00 175.26 174.54 1pqx s SER 22 N -2.23 0.62 -0.13 -0.19 0.01 -1.26 -4.88 113.70 105.64 1pqx s SER 22 Ca -0.03 -1.35 0.05 0.00 1.31 0.00 0.00 55.95 55.92 1pqx s SER 22 Cb -0.00 0.69 0.15 0.00 0.21 0.00 0.00 66.02 67.07 1pqx s SER 22 CO -0.05 -1.35 0.91 -1.14 0.41 0.00 0.00 173.24 172.01 1pqx n ARG 23 N -0.54 0.51 -3.52 12.44 0.63 -1.26 -4.98 116.66 119.94 1pqx n ARG 23 Ca -0.01 -0.65 -0.24 0.00 -0.92 0.00 0.00 57.85 56.03 1pqx n ARG 23 Cb 0.61 0.33 -0.04 0.00 0.45 0.00 0.00 32.46 33.81 1pqx n ARG 23 CO 0.00 0.00 0.00 0.39 -2.51 0.00 0.00 177.63 175.51 1pqx n GLU 24 N -0.58 -1.55 0.00 -0.14 4.71 -1.26 -4.44 120.64 117.39 1pqx n GLU 24 Ca -0.12 0.08 0.00 0.00 -0.01 0.00 0.00 57.16 57.11 1pqx n GLU 24 Cb 0.64 -4.22 0.00 0.00 -1.01 0.00 0.00 31.44 26.85 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 -0.79 -1.81 1.36 0.62 0.00 -1.26 -5.02 105.19 98.29 1pqx n GLY 25 Ca 0.07 0.62 0.02 0.00 0.00 0.00 0.00 46.02 46.72 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 3.05 0.00 1.61 1.56 -1.14 -5.01 117.12 117.19 1pqx n MET 26 Ca 0.00 -1.81 0.00 0.00 -0.27 0.00 0.00 57.70 55.62 1pqx n MET 26 Cb 0.00 -1.91 0.00 0.00 2.15 0.00 0.00 33.22 33.46 1pqx n MET 26 CO 0.00 0.00 0.00 2.41 -0.73 0.00 0.00 175.97 177.65 1pqx n THR 27 N 0.25 0.00 -3.70 1.12 -1.04 -1.26 -4.95 114.28 104.70 1pqx n THR 27 Ca 0.19 0.00 -0.11 0.00 -2.04 0.00 0.00 64.05 62.08 1pqx n THR 27 Cb 0.85 0.00 -0.10 0.00 -1.82 0.00 0.00 70.33 69.26 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 -3.81 -0.55 -0.20 8.00 1.04 -1.26 -4.06 113.70 112.86 1pqx s SER 28 Ca 0.00 0.99 -0.27 0.00 0.48 0.00 0.00 55.95 57.15 1pqx s SER 28 Cb 0.00 0.93 0.09 0.00 0.10 0.00 0.00 66.02 67.14 1pqx s SER 28 CO 0.00 -0.19 0.84 -1.81 0.98 0.00 0.00 173.24 173.06 1pqx s ASP 29 N 0.90 -0.58 -0.28 7.02 1.01 0.71 -4.95 116.67 120.50 1pqx s ASP 29 Ca -0.05 0.93 -0.09 0.00 0.71 0.00 0.00 52.55 54.05 1pqx s ASP 29 Cb -0.06 0.87 -0.02 0.00 1.01 0.00 0.00 42.92 44.72 1pqx s ASP 29 CO -0.07 -0.33 0.12 0.28 0.21 0.00 0.00 175.17 175.37 1pqx s THR 30 N -0.33 4.55 -0.32 -1.27 -1.32 -1.26 -0.75 115.64 114.94 1pqx s THR 30 Ca -0.02 -0.26 -0.06 0.00 -1.21 0.00 0.00 61.69 60.13 1pqx s THR 30 Cb -0.03 -3.23 0.03 0.00 -1.51 0.00 0.00 72.50 67.76 1pqx s THR 30 CO 0.02 0.20 0.09 -0.31 -2.21 0.00 0.00 174.62 172.41 1pqx s TYR 31 N 1.63 3.21 -0.06 9.09 2.02 -0.80 -4.88 117.35 127.56 1pqx s TYR 31 Ca 0.06 -1.28 0.02 0.00 -0.37 0.00 0.00 57.07 55.50 1pqx s TYR 31 Cb -0.16 -2.27 -0.02 0.00 -0.40 0.00 0.00 41.96 39.11 1pqx s TYR 31 CO 0.06 -0.68 0.06 0.25 -1.57 0.00 0.00 175.55 173.67 1pqx n THR 32 N 4.83 0.00 -2.83 -0.71 -2.24 -1.26 -2.03 114.28 110.04 1pqx n THR 32 Ca -0.13 -0.32 -0.11 0.00 -2.27 0.00 0.00 64.05 61.22 1pqx n THR 32 Cb 0.46 0.82 0.06 0.00 -2.10 0.00 0.00 70.33 69.57 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 -1.21 0.97 -1.76 -0.78 2.85 -1.26 -4.92 118.16 112.04 1pqx n LYS 33 Ca 0.00 -2.20 0.00 0.00 -1.05 0.00 0.00 58.31 55.06 1pqx n LYS 33 Cb 0.03 -1.21 0.00 0.00 -0.65 0.00 0.00 35.03 33.21 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 0.53 -0.91 0.00 0.58 0.31 -1.26 -4.96 118.33 112.61 1pqx n VAL 34 Ca 0.10 0.22 0.00 0.00 -0.01 0.00 0.00 64.34 64.65 1pqx n VAL 34 Cb 0.68 -1.42 0.00 0.00 -0.91 0.00 0.00 33.84 32.19 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 1.43 0.00 -2.80 4.52 8.00 -1.26 -5.06 116.55 121.38 1pqx n ASP 35 Ca 0.00 0.00 0.02 0.00 0.71 0.00 0.00 54.79 55.52 1pqx n ASP 35 Cb 0.22 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.32 1pqx n ASP 35 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 1pqx s ASP 36 N -1.00 -0.38 0.00 -2.24 2.15 -1.26 -5.01 116.67 108.92 1pqx s ASP 36 Ca 0.00 -0.19 0.00 0.00 0.43 0.00 0.00 52.55 52.79 1pqx s ASP 36 Cb 0.00 0.51 0.00 0.00 -0.30 0.00 0.00 42.92 43.13 1pqx s ASP 36 CO 0.00 -0.04 0.00 -1.54 -0.17 0.00 0.00 175.17 173.42 1pqx n SER 37 N 3.77 0.00 -4.77 -0.34 3.41 -1.26 -5.14 113.62 109.29 1pqx n SER 37 Ca 0.06 0.00 -0.36 0.00 -0.26 0.00 0.00 58.87 58.31 1pqx n SER 37 Cb 0.63 0.00 -0.00 0.00 -0.26 0.00 0.00 64.21 64.58 1pqx n SER 37 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1pqx s GLN 38 N 0.00 3.56 0.28 4.33 -2.07 -1.26 -4.94 119.66 119.57 1pqx s GLN 38 Ca 0.00 1.73 -0.29 0.00 -1.82 0.00 0.00 55.36 54.97 1pqx s GLN 38 Cb 0.00 -2.23 -0.13 0.00 -1.09 0.00 0.00 33.01 29.55 1pqx s GLN 38 CO 0.00 -0.70 1.27 -2.30 -1.32 0.00 0.00 175.29 172.23 1pqx n PRO 39 N -0.85 1.88 -0.36 9.60 -0.01 -1.26 -4.80 135.00 139.20 1pqx n PRO 39 Ca 0.09 0.66 0.26 0.00 -0.01 0.00 0.00 63.50 64.51 1pqx n PRO 39 Cb 0.49 -2.22 0.52 0.00 -0.01 0.00 0.00 33.50 32.28 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 3.08 2.21 -0.57 3.55 0.00 -2.01 1.75 119.26 127.28 1pqx h ALA 40 Ca -0.44 0.13 0.13 0.00 0.00 0.00 0.00 54.91 54.73 1pqx h ALA 40 Cb 1.30 0.13 -0.03 0.00 0.00 0.00 0.00 17.79 19.18 1pqx h ALA 40 CO 0.67 -0.77 0.39 0.74 0.00 0.00 0.00 179.25 180.29 1pqx h PHE 41 N 0.30 0.22 0.00 0.00 0.04 -1.94 0.25 116.94 115.81 1pqx h PHE 41 Ca 0.72 0.01 -0.04 0.00 2.80 0.00 0.00 57.97 61.45 1pqx h PHE 41 Cb 1.83 -0.07 -0.01 0.00 2.20 0.00 0.00 35.95 39.90 1pqx h PHE 41 CO -0.01 0.10 -0.18 0.82 -0.60 0.00 0.00 178.31 178.44 1pqx h ILE 42 N 0.20 0.33 -0.43 -0.55 1.08 0.23 -3.03 117.51 115.34 1pqx h ILE 42 Ca 0.27 -1.31 -0.06 0.00 -0.39 0.00 0.00 64.86 63.37 1pqx h ILE 42 Cb 0.80 2.03 -0.02 0.00 -3.07 0.00 0.00 36.82 36.56 1pqx h ILE 42 CO -0.05 0.17 0.00 0.78 -0.69 0.00 0.00 178.15 178.37 1pqx h ASN 43 N 0.00 0.66 0.11 1.72 -0.26 -0.27 -2.53 115.58 115.01 1pqx h ASN 43 Ca -0.00 -0.15 0.00 0.00 -0.56 0.00 0.00 56.30 55.59 1pqx h ASN 43 Cb 1.01 -0.18 -0.01 0.00 -1.06 0.00 0.00 38.32 38.09 1pqx h ASN 43 CO 0.02 0.73 -0.10 0.44 -1.06 0.00 0.00 177.43 177.46 1pqx h ASP 44 N 0.66 -0.26 -0.52 5.81 5.19 -1.40 0.10 116.42 126.00 1pqx h ASP 44 Ca 0.13 0.02 0.10 0.00 -0.62 0.00 0.00 57.03 56.67 1pqx h ASP 44 Cb 0.41 0.09 -0.10 0.00 0.18 0.00 0.00 39.33 39.91 1pqx h ASP 44 CO 0.02 -0.16 -0.17 0.40 -3.12 0.00 0.00 179.24 176.21 1pqx h ILE 45 N -0.23 0.41 -0.45 0.35 2.04 -1.51 1.38 117.51 119.49 1pqx h ILE 45 Ca 0.00 0.00 -0.06 0.00 1.00 0.00 0.00 64.86 65.80 1pqx h ILE 45 Cb 0.22 0.41 -0.02 0.00 -0.74 0.00 0.00 36.82 36.68 1pqx h ILE 45 CO -0.02 0.00 0.03 -0.07 0.00 0.00 0.00 178.15 178.09 1pqx h LEU 46 N -0.05 0.68 -0.08 1.44 3.38 -1.18 -1.90 115.31 117.60 1pqx h LEU 46 Ca 0.25 -0.14 0.00 0.00 0.09 0.00 0.00 57.88 58.08 1pqx h LEU 46 Cb 0.43 -0.18 0.00 0.00 0.09 0.00 0.00 40.66 41.00 1pqx h LEU 46 CO -0.56 0.72 -0.09 0.29 0.09 0.00 0.00 178.44 178.90 1pqx n LYS 47 N -4.25 0.36 -2.38 1.13 5.02 0.53 -4.76 118.16 113.81 1pqx n LYS 47 Ca 0.03 -0.08 -0.43 0.00 -2.02 0.00 0.00 58.31 55.81 1pqx n LYS 47 Cb 0.26 -1.50 -0.02 0.00 -0.02 0.00 0.00 35.03 33.75 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 3.98 -0.68 -0.18 1.01 0.44 -4.90 120.40 117.39 1pqx s VAL 48 Ca 0.23 1.04 -0.29 0.00 0.00 0.00 0.00 61.98 62.96 1pqx s VAL 48 Cb 0.20 -4.20 -0.13 0.00 0.00 0.00 0.00 36.38 32.24 1pqx s VAL 48 CO 0.51 -0.69 2.51 -0.62 0.00 0.00 0.00 175.10 176.82 1pqx n GLU 49 N 7.85 0.64 0.00 2.72 1.02 -1.26 -2.26 120.64 129.35 1pqx n GLU 49 Ca 0.16 0.02 0.00 0.00 -0.02 0.00 0.00 57.16 57.31 1pqx n GLU 49 Cb 0.48 -2.63 0.00 0.00 -0.02 0.00 0.00 31.44 29.27 1pqx n GLU 49 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1pqx n GLY 50 N 6.23 2.14 3.80 0.62 0.00 -1.26 -5.01 105.19 111.72 1pqx n GLY 50 Ca 0.49 -0.20 -0.34 0.00 0.00 0.00 0.00 46.02 45.97 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 4.09 -0.16 1.61 1.01 -0.96 -2.07 120.40 123.91 1pqx s VAL 51 Ca 0.00 1.36 0.09 0.00 0.00 0.00 0.00 61.98 63.44 1pqx s VAL 51 Cb 0.00 -3.59 -0.17 0.00 0.00 0.00 0.00 36.38 32.63 1pqx s VAL 51 CO 0.00 -0.22 -0.02 1.17 0.00 0.00 0.00 175.10 176.03 1pqx n LYS 52 N -0.60 1.17 -3.82 2.72 4.81 0.91 -4.84 118.16 118.51 1pqx n LYS 52 Ca 0.07 0.03 0.04 0.00 -0.87 0.00 0.00 58.31 57.58 1pqx n LYS 52 Cb 0.53 -1.39 0.01 0.00 0.02 0.00 0.00 35.03 34.19 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 -5.21 -0.01 0.02 3.14 0.15 -1.07 -4.93 113.70 105.80 1pqx s SER 53 Ca -0.14 -0.06 -0.04 0.00 0.70 0.00 0.00 55.95 56.41 1pqx s SER 53 Cb 0.05 0.05 -0.01 0.00 -1.71 0.00 0.00 66.02 64.40 1pqx s SER 53 CO 0.56 -0.10 0.06 -0.63 1.20 0.00 0.00 173.24 174.33 1pqx s ILE 54 N -2.06 0.12 -0.20 6.45 1.01 -0.86 -2.16 121.20 123.50 1pqx s ILE 54 Ca 0.24 -0.98 -0.04 0.00 0.00 0.00 0.00 60.65 59.87 1pqx s ILE 54 Cb 0.03 -0.60 0.07 0.00 0.01 0.00 0.00 42.46 41.97 1pqx s ILE 54 CO -0.04 -0.54 0.08 0.12 0.00 0.00 0.00 174.94 174.56 1pqx s PHE 55 N -1.99 0.55 -0.12 3.97 5.36 -0.92 -1.91 117.98 122.92 1pqx s PHE 55 Ca -0.10 -0.62 -0.14 0.00 -0.96 0.00 0.00 56.93 55.11 1pqx s PHE 55 Cb -0.05 -0.87 -0.05 0.00 -0.34 0.00 0.00 43.02 41.71 1pqx s PHE 55 CO -0.02 -0.59 0.32 -1.58 -1.46 0.00 0.00 175.22 171.89 1pqx s HIS 56 N 2.02 3.52 0.30 10.12 5.65 0.07 -1.94 115.29 135.03 1pqx s HIS 56 Ca 0.02 0.69 -0.19 0.00 0.25 0.00 0.00 55.06 55.83 1pqx s HIS 56 Cb -0.16 -2.33 0.05 0.00 -1.18 0.00 0.00 32.58 28.96 1pqx s HIS 56 CO -0.12 0.34 0.84 0.54 -0.65 0.00 0.00 174.74 175.68 1pqx s VAL 57 N 0.11 0.00 0.00 0.89 0.11 -1.06 -0.20 120.40 120.25 1pqx s VAL 57 Ca 0.19 -0.89 0.00 0.00 -2.93 0.00 0.00 61.98 58.35 1pqx s VAL 57 Cb -0.14 -2.57 0.00 0.00 -1.53 0.00 0.00 36.38 32.14 1pqx s VAL 57 CO 0.06 0.00 0.00 0.80 -3.33 0.00 0.00 175.10 172.63 1pqx n MET 58 N -0.54 0.00 -0.07 1.54 0.00 -1.26 -1.48 117.12 115.32 1pqx n MET 58 Ca -0.06 0.00 0.00 0.00 0.00 0.00 0.00 57.70 57.64 1pqx n MET 58 Cb 0.60 0.00 0.00 0.00 0.00 0.00 0.00 33.22 33.82 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 2.21 0.00 -4.38 6.12 5.68 -1.26 -2.89 116.55 122.03 1pqx n ASP 59 Ca 0.00 -1.13 -0.23 0.00 -0.50 0.00 0.00 54.79 52.93 1pqx n ASP 59 Cb 0.00 -0.03 -0.10 0.00 -1.14 0.00 0.00 41.12 39.85 1pqx n ASP 59 CO 0.00 0.00 0.00 0.72 -1.33 0.00 0.00 177.20 176.59 1pqx s PHE 60 N 0.00 1.91 -0.03 2.11 -0.12 -0.55 -4.06 117.98 117.25 1pqx s PHE 60 Ca 0.00 -1.04 0.01 0.00 -0.05 0.00 0.00 56.93 55.85 1pqx s PHE 60 Cb 0.00 -1.26 0.01 0.00 -0.63 0.00 0.00 43.02 41.14 1pqx s PHE 60 CO 0.00 -0.06 -0.05 0.42 -0.05 0.00 0.00 175.22 175.48 1pqx s ILE 61 N -3.27 0.49 -0.37 -4.49 1.01 -0.87 -2.55 121.20 111.14 1pqx s ILE 61 Ca 0.32 -0.16 -0.11 0.00 0.00 0.00 0.00 60.65 60.70 1pqx s ILE 61 Cb 0.07 -0.48 0.03 0.00 0.01 0.00 0.00 42.46 42.09 1pqx s ILE 61 CO 0.15 0.18 0.20 -0.55 0.00 0.00 0.00 174.94 174.92 1pqx s SER 62 N 0.50 5.71 -0.35 3.58 0.15 -0.82 -0.75 113.70 121.72 1pqx s SER 62 Ca -0.06 -1.00 -0.13 0.00 0.70 0.00 0.00 55.95 55.45 1pqx s SER 62 Cb -0.10 -2.01 -0.01 0.00 -1.71 0.00 0.00 66.02 62.19 1pqx s SER 62 CO -0.00 -0.38 0.25 -0.69 1.20 0.00 0.00 173.24 173.62 1pqx s VAL 63 N 1.54 5.27 -0.07 4.45 1.01 -0.72 -2.16 120.40 129.73 1pqx s VAL 63 Ca 0.02 -0.30 0.00 0.00 0.00 0.00 0.00 61.98 61.69 1pqx s VAL 63 Cb -0.19 -3.75 -0.03 0.00 0.00 0.00 0.00 36.38 32.41 1pqx s VAL 63 CO 0.06 -0.07 -0.04 1.51 0.00 0.00 0.00 175.10 176.57 1pqx s ASP 64 N 1.71 4.88 0.08 3.32 -4.77 -0.92 -2.10 116.67 118.88 1pqx s ASP 64 Ca 0.06 0.03 0.01 0.00 -3.30 0.00 0.00 52.55 49.35 1pqx s ASP 64 Cb -0.18 -1.28 -0.00 0.00 -1.09 0.00 0.00 42.92 40.37 1pqx s ASP 64 CO 0.10 0.36 0.04 2.29 0.70 0.00 0.00 175.17 178.66 1pqx n LYS 65 N 2.11 0.65 -1.43 2.11 2.85 0.49 -0.07 118.16 124.87 1pqx n LYS 65 Ca -0.18 -0.75 -0.05 0.00 -1.05 0.00 0.00 58.31 56.28 1pqx n LYS 65 Cb 0.53 0.46 0.02 0.00 -0.65 0.00 0.00 35.03 35.39 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 -0.18 0.80 -0.06 -1.58 -0.58 -0.88 -4.70 120.64 113.46 1pqx n GLU 66 Ca -0.00 -0.79 -0.21 0.00 -0.42 0.00 0.00 57.16 55.74 1pqx n GLU 66 Cb 0.13 -0.09 -0.13 0.00 -0.57 0.00 0.00 31.44 30.79 1pqx n GLU 66 CO 0.00 0.00 0.00 -0.91 -0.48 0.00 0.00 177.13 175.74 1pqx h ASN 67 N -0.01 0.15 -1.06 1.62 4.21 -1.91 -3.35 115.58 115.22 1pqx h ASN 67 Ca -0.07 -0.72 0.29 0.00 1.21 0.00 0.00 56.30 57.01 1pqx h ASN 67 Cb 0.32 -0.05 -0.08 0.00 -1.12 0.00 0.00 38.32 37.40 1pqx h ASN 67 CO 0.10 1.50 0.71 -2.24 -1.29 0.00 0.00 177.43 176.21 1pqx h ASP 68 N -0.69 0.29 -3.48 5.81 3.04 -1.97 -3.40 116.42 116.01 1pqx h ASP 68 Ca -0.30 0.05 -0.45 0.00 -3.24 0.00 0.00 57.03 53.09 1pqx h ASP 68 Cb 1.47 0.01 0.07 0.00 -1.04 0.00 0.00 39.33 39.84 1pqx h ASP 68 CO -0.08 0.05 0.17 0.00 -2.04 0.00 0.00 179.24 177.35 1pqx s ALA 69 N -5.30 3.32 0.31 4.15 0.00 -1.26 -5.12 121.76 117.87 1pqx s ALA 69 Ca -0.07 -1.02 0.03 0.00 0.00 0.00 0.00 51.96 50.90 1pqx s ALA 69 Cb 0.24 -2.48 -0.04 0.00 0.00 0.00 0.00 23.12 20.84 1pqx s ALA 69 CO 0.80 -1.18 0.14 -0.80 0.00 0.00 0.00 175.76 174.71 1pqx s ASN 70 N -4.50 1.69 -0.15 0.00 0.01 -1.26 -4.86 114.94 105.87 1pqx s ASN 70 Ca 0.60 -1.52 -0.15 0.00 -0.71 0.00 0.00 52.86 51.07 1pqx s ASN 70 Cb -0.11 0.32 -0.12 0.00 0.41 0.00 0.00 41.25 41.75 1pqx s ASN 70 CO 0.43 -0.84 0.20 -0.50 -1.51 0.00 0.00 177.10 174.88 1pqx h TRP 71 N 2.18 0.00 -0.07 2.20 -0.00 -1.97 -2.50 115.95 115.80 1pqx h TRP 71 Ca -0.35 0.00 0.02 0.00 -0.00 0.00 0.00 58.89 58.56 1pqx h TRP 71 Cb 1.25 0.00 -0.00 0.00 -0.00 0.00 0.00 29.16 30.41 1pqx h TRP 71 CO 0.94 0.67 0.44 0.93 -0.00 0.00 0.00 178.44 181.42 1pqx h GLU 72 N -1.00 0.00 0.07 0.49 4.39 -1.98 2.23 114.58 118.78 1pqx h GLU 72 Ca -0.10 0.00 -0.26 0.00 0.34 0.00 0.00 59.36 59.34 1pqx h GLU 72 Cb 0.74 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.38 1pqx h GLU 72 CO -0.06 0.00 -1.36 1.15 -1.16 0.00 0.00 179.01 177.58 1pqx h THR 73 N 0.00 0.99 0.03 1.13 2.02 -1.99 -3.37 112.91 111.71 1pqx h THR 73 Ca 0.03 -2.32 -0.25 0.00 0.77 0.00 0.00 66.41 64.64 1pqx h THR 73 Cb 0.91 2.58 0.01 0.00 -1.74 0.00 0.00 68.15 69.91 1pqx h THR 73 CO -0.00 0.61 -1.04 0.58 0.37 0.00 0.00 175.52 176.04 1pqx h VAL 74 N -0.50 1.37 -0.14 3.16 2.07 -0.01 -3.36 116.25 118.83 1pqx h VAL 74 Ca -0.31 -2.46 0.03 0.00 0.82 0.00 0.00 66.70 64.77 1pqx h VAL 74 Cb 1.61 2.50 -0.05 0.00 -1.52 0.00 0.00 31.29 33.82 1pqx h VAL 74 CO -0.02 0.74 -0.44 -0.07 0.02 0.00 0.00 177.57 177.80 1pqx h LEU 75 N 0.26 -1.41 -1.73 2.57 -0.00 0.33 0.71 115.31 116.04 1pqx h LEU 75 Ca -0.11 0.17 0.46 0.00 -0.00 0.00 0.00 57.88 58.40 1pqx h LEU 75 Cb 1.69 0.56 -0.09 0.00 -0.00 0.00 0.00 40.66 42.81 1pqx h LEU 75 CO 0.19 -0.38 1.04 -0.65 -0.00 0.00 0.00 178.44 178.64 1pqx h PRO 76 N -0.45 0.05 0.01 1.13 0.10 -1.72 0.28 132.00 131.39 1pqx h PRO 76 Ca 0.03 -0.00 -0.09 0.00 0.10 0.00 0.00 66.00 66.04 1pqx h PRO 76 Cb 0.54 -0.01 -0.01 0.00 0.10 0.00 0.00 31.00 31.62 1pqx h PRO 76 CO -0.37 0.04 -0.47 0.87 0.10 0.00 0.00 178.00 178.16 1pqx h LYS 77 N 0.06 0.02 -0.27 1.05 1.57 -1.34 -3.29 116.57 114.36 1pqx h LYS 77 Ca 0.80 -0.03 0.03 0.00 -1.87 0.00 0.00 60.65 59.58 1pqx h LYS 77 Cb 2.88 0.01 -0.03 0.00 0.08 0.00 0.00 32.23 35.17 1pqx h LYS 77 CO -0.19 1.02 0.06 0.28 -0.57 0.00 0.00 179.45 180.05 1pqx h VAL 78 N -0.95 0.89 -0.96 0.50 2.07 0.13 -2.24 116.25 115.69 1pqx h VAL 78 Ca -0.13 -0.06 0.14 0.00 0.82 0.00 0.00 66.70 67.48 1pqx h VAL 78 Cb 1.15 0.70 -0.09 0.00 -1.52 0.00 0.00 31.29 31.53 1pqx h VAL 78 CO -0.06 0.03 0.57 -0.08 0.02 0.00 0.00 177.57 178.06 1pqx h GLU 79 N 0.17 0.81 -0.93 1.57 4.81 -0.75 0.16 114.58 120.42 1pqx h GLU 79 Ca 0.12 -0.05 0.22 0.00 -0.13 0.00 0.00 59.36 59.52 1pqx h GLU 79 Cb 0.12 -0.18 -0.07 0.00 0.63 0.00 0.00 28.75 29.25 1pqx h GLU 79 CO -0.15 0.54 0.62 0.00 -0.73 0.00 0.00 179.01 179.28 1pqx h ALA 80 N 1.57 2.28 0.33 2.92 0.00 -1.47 -2.25 119.26 122.65 1pqx h ALA 80 Ca 0.51 0.02 -0.00 0.00 0.00 0.00 0.00 54.91 55.43 1pqx h ALA 80 Cb 0.64 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.39 1pqx h ALA 80 CO -0.32 -0.59 -0.51 0.28 0.00 0.00 0.00 179.25 178.11 1pqx h VAL 81 N 0.36 0.00 -0.48 0.00 2.07 -0.98 -1.11 116.25 116.12 1pqx h VAL 81 Ca 0.49 0.00 -0.32 0.00 0.82 0.00 0.00 66.70 67.68 1pqx h VAL 81 Cb 1.29 0.00 -0.12 0.00 -1.52 0.00 0.00 31.29 30.94 1pqx h VAL 81 CO -0.18 0.00 -0.03 0.49 0.02 0.00 0.00 177.57 177.87 1pqx n PHE 82 N -5.47 0.72 0.00 1.57 3.72 -0.85 -4.28 117.46 112.88 1pqx n PHE 82 Ca -0.10 -1.69 0.00 0.00 -0.05 0.00 0.00 57.45 55.61 1pqx n PHE 82 Cb 0.44 -1.47 0.00 0.00 -0.94 0.00 0.00 39.48 37.50 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 1.74 0.00 -0.78 -1.08 1.02 -0.97 -4.95 120.64 115.62 1pqx n GLU 83 Ca 0.45 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.59 1pqx n GLU 83 Cb 0.75 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 32.17 1pqx n GLU 83 CO 0.00 0.00 0.00 1.28 1.18 0.00 0.00 177.13 179.59 1pqx n LEU 84 N -1.48 0.88 -4.67 -4.62 7.99 -0.46 -4.88 117.00 109.75 1pqx n LEU 84 Ca 0.00 0.00 -0.42 0.00 -0.01 0.00 0.00 56.01 55.58 1pqx n LEU 84 Cb 0.00 -2.04 -0.03 0.00 -0.11 0.00 0.00 43.42 41.24 1pqx n LEU 84 CO 0.00 -0.78 1.20 -1.61 -1.51 0.00 0.00 177.39 174.69 1pqx s GLU 85 N -1.56 4.23 0.12 3.23 2.02 -1.26 -5.01 118.70 120.47 1pqx s GLU 85 Ca 0.00 1.94 0.07 0.00 0.02 0.00 0.00 54.97 57.00 1pqx s GLU 85 Cb 0.00 -3.79 -0.04 0.00 0.10 0.00 0.00 34.13 30.40 1pqx s GLU 85 CO 0.00 -0.72 -0.06 -1.01 0.02 0.00 0.00 175.26 173.50 1pqx s HIS 86 N 3.38 2.82 -1.03 1.61 3.76 -1.26 -4.71 115.29 119.86 1pqx s HIS 86 Ca 0.64 -0.12 -0.14 0.00 -0.15 0.00 0.00 55.06 55.29 1pqx s HIS 86 Cb -0.29 -1.45 -0.01 0.00 1.11 0.00 0.00 32.58 31.94 1pqx s HIS 86 CO 0.23 0.46 0.77 0.72 -0.85 0.00 0.00 174.74 176.08 1pqx n HIS 87 N 0.50 -2.14 -2.27 1.40 8.25 -1.26 -4.81 115.22 114.89 1pqx n HIS 87 Ca -0.12 0.63 -0.35 0.00 -0.26 0.00 0.00 57.72 57.62 1pqx n HIS 87 Cb 0.53 -3.52 -0.04 0.00 1.12 0.00 0.00 29.99 28.08 1pqx n HIS 87 CO 0.00 0.00 0.00 -3.38 0.64 0.00 0.00 176.34 173.60 1pqx s HIS 88 N -3.33 2.06 -0.91 4.41 -0.00 -1.26 -4.86 115.29 111.40 1pqx s HIS 88 Ca 0.35 0.14 -0.05 0.00 -0.00 0.00 0.00 55.06 55.50 1pqx s HIS 88 Cb -0.11 -4.33 0.08 0.00 -0.00 0.00 0.00 32.58 28.22 1pqx s HIS 88 CO 0.84 -1.96 2.61 0.72 -0.00 0.00 0.00 174.74 176.95 1pqx n HIS 89 N 11.62 2.07 -2.31 0.38 8.25 -1.26 -4.96 115.22 129.00 1pqx n HIS 89 Ca 0.29 -2.40 -0.41 0.00 -0.26 0.00 0.00 57.72 54.93 1pqx n HIS 89 Cb 0.49 -1.64 -0.03 0.00 1.12 0.00 0.00 29.99 29.93 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 -1.26 3.35 -0.60 4.41 0.09 -1.26 -5.30 115.29 114.72 1pqx s HIS 90 Ca 0.57 1.35 0.00 0.00 -0.00 0.00 0.00 55.06 56.98 1pqx s HIS 90 Cb 0.28 -3.50 0.00 0.00 -0.00 0.00 0.00 32.58 29.35 1pqx s HIS 90 CO -0.15 -1.47 0.15 -2.39 -0.00 0.00 0.00 174.74 170.89