#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pqx n LYS 2 N 0.00 0.00 -2.73 0.03 2.85 -1.26 -4.99 118.16 112.07 1pqx n LYS 2 Ca 0.00 0.00 -0.42 0.00 -1.05 0.00 0.00 58.31 56.84 1pqx n LYS 2 Cb 0.00 0.00 -0.04 0.00 -0.65 0.00 0.00 35.03 34.34 1pqx n LYS 2 CO 0.00 0.00 0.00 0.42 -0.05 0.00 0.00 177.40 177.77 1pqx s ILE 3 N -2.26 4.74 -0.16 0.58 1.01 -1.26 -3.85 121.20 120.00 1pqx s ILE 3 Ca 0.00 2.05 -0.06 0.00 0.00 0.00 0.00 60.65 62.64 1pqx s ILE 3 Cb 0.00 -4.31 -0.08 0.00 0.01 0.00 0.00 42.46 38.08 1pqx s ILE 3 CO 0.00 0.22 -0.19 -0.38 0.00 0.00 0.00 174.94 174.59 1pqx n ILE 4 N 3.49 0.87 -3.60 2.92 -0.00 -0.00 -4.99 119.36 118.04 1pqx n ILE 4 Ca 0.04 -0.25 -0.08 0.00 -0.00 0.00 0.00 62.75 62.47 1pqx n ILE 4 Cb 0.50 -1.55 -0.05 0.00 -0.00 0.00 0.00 39.64 38.54 1pqx n ILE 4 CO 0.00 0.00 0.00 -0.94 -0.00 0.00 0.00 176.55 175.61 1pqx s SER 5 N -6.20 -0.27 0.73 4.38 1.04 -1.24 -5.04 113.70 107.11 1pqx s SER 5 Ca -0.22 0.32 -0.00 0.00 0.48 0.00 0.00 55.95 56.53 1pqx s SER 5 Cb 0.08 0.26 0.14 0.00 0.10 0.00 0.00 66.02 66.60 1pqx s SER 5 CO 0.30 -0.22 1.00 -0.63 0.98 0.00 0.00 173.24 174.67 1pqx s ILE 6 N -0.91 2.06 0.00 -1.02 1.01 -1.26 -2.28 121.20 118.80 1pqx s ILE 6 Ca 0.02 -0.63 0.00 0.00 0.00 0.00 0.00 60.65 60.05 1pqx s ILE 6 Cb -0.01 -2.44 0.00 0.00 0.01 0.00 0.00 42.46 40.02 1pqx s ILE 6 CO -0.03 0.00 0.00 -0.24 0.00 0.00 0.00 174.94 174.67 1pqx n SER 7 N -2.85 0.00 -0.18 3.58 2.88 -1.26 -4.94 113.62 110.85 1pqx n SER 7 Ca 0.16 -0.38 0.13 0.00 -1.33 0.00 0.00 58.87 57.45 1pqx n SER 7 Cb 0.61 0.00 0.35 0.00 -0.75 0.00 0.00 64.21 64.41 1pqx n SER 7 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 1pqx n GLU 8 N -0.38 0.62 -2.75 -1.46 4.71 -1.26 -4.10 120.64 116.02 1pqx n GLU 8 Ca 0.00 -0.37 -0.25 0.00 -0.01 0.00 0.00 57.16 56.53 1pqx n GLU 8 Cb 0.00 -1.49 -0.02 0.00 -1.01 0.00 0.00 31.44 28.92 1pqx n GLU 8 CO 0.00 0.00 0.00 -2.37 0.09 0.00 0.00 177.13 174.85 1pqx n THR 9 N -0.87 2.38 0.00 2.62 5.66 -1.26 -4.90 114.28 117.91 1pqx n THR 9 Ca 0.10 -5.05 0.00 0.00 -3.05 0.00 0.00 64.05 56.05 1pqx n THR 9 Cb 0.34 -1.10 0.00 0.00 -1.55 0.00 0.00 70.33 68.02 1pqx n THR 9 CO 0.00 0.00 0.00 -0.81 -3.05 0.00 0.00 175.07 171.21 1pqx n PRO 10 N -0.29 0.00 0.00 1.09 -0.04 -1.26 -4.58 135.00 129.92 1pqx n PRO 10 Ca 0.32 0.11 0.00 0.00 -0.04 0.00 0.00 63.50 63.90 1pqx n PRO 10 Cb 0.55 -1.57 0.00 0.00 -0.04 0.00 0.00 33.50 32.45 1pqx n PRO 10 CO 0.00 0.00 0.00 0.27 -0.04 0.00 0.00 175.50 175.73 1pqx n ASN 11 N -1.00 0.24 -1.54 3.54 0.23 -1.26 -4.66 115.26 110.82 1pqx n ASN 11 Ca 0.00 0.00 -0.00 0.00 -0.53 0.00 0.00 54.58 54.05 1pqx n ASN 11 Cb 0.07 0.00 0.00 0.00 -2.08 0.00 0.00 39.78 37.77 1pqx n ASN 11 CO 0.00 0.00 0.00 1.41 -0.93 0.00 0.00 177.26 177.74 1pqx n HIS 12 N 0.00 -0.09 0.00 -2.53 8.25 -1.26 -4.32 115.22 115.27 1pqx n HIS 12 Ca 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 57.72 57.49 1pqx n HIS 12 Cb 0.00 -1.57 0.00 0.00 1.12 0.00 0.00 29.99 29.54 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 -0.64 0.00 -3.82 0.41 4.13 -1.26 -4.68 115.26 109.40 1pqx n ASN 13 Ca 0.00 0.00 -0.10 0.00 1.68 0.00 0.00 54.58 56.16 1pqx n ASN 13 Cb 0.15 0.00 -0.07 0.00 -1.54 0.00 0.00 39.78 38.31 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 0.00 0.11 0.14 3.41 -1.32 -1.26 0.38 115.64 117.11 1pqx s THR 14 Ca 0.00 -0.94 0.03 0.00 -1.21 0.00 0.00 61.69 59.57 1pqx s THR 14 Cb 0.00 -1.10 -0.04 0.00 -1.51 0.00 0.00 72.50 69.85 1pqx s THR 14 CO 0.00 -0.52 -0.06 0.00 -2.21 0.00 0.00 174.62 171.83 1pqx s MET 15 N -3.14 1.01 0.44 7.08 0.23 -1.01 -4.54 119.30 119.37 1pqx s MET 15 Ca -0.01 -1.44 -0.01 0.00 -1.03 0.00 0.00 55.69 53.20 1pqx s MET 15 Cb 0.01 -0.40 -0.02 0.00 -1.53 0.00 0.00 34.83 32.90 1pqx s MET 15 CO -0.07 -0.01 0.67 0.21 -2.03 0.00 0.00 175.02 173.79 1pqx s LYS 16 N -3.82 3.25 -0.13 3.16 2.20 -1.26 -2.04 119.74 121.10 1pqx s LYS 16 Ca 0.17 -0.29 -0.03 0.00 -0.36 0.00 0.00 55.97 55.46 1pqx s LYS 16 Cb 0.04 -2.54 0.05 0.00 -1.51 0.00 0.00 37.83 33.88 1pqx s LYS 16 CO -0.00 -0.17 0.06 0.42 -0.36 0.00 0.00 175.35 175.30 1pqx s ILE 17 N -2.55 0.05 -0.26 5.43 1.01 0.17 -4.37 121.20 120.67 1pqx s ILE 17 Ca 0.46 -0.02 -0.25 0.00 0.00 0.00 0.00 60.65 60.84 1pqx s ILE 17 Cb -0.10 -0.52 -0.00 0.00 0.01 0.00 0.00 42.46 41.85 1pqx s ILE 17 CO 0.39 -0.08 0.84 -0.89 0.00 0.00 0.00 174.94 175.20 1pqx s THR 18 N 2.09 4.80 0.37 2.92 2.01 -0.97 -2.39 115.64 124.47 1pqx s THR 18 Ca 0.03 1.51 0.07 0.00 0.31 0.00 0.00 61.69 63.61 1pqx s THR 18 Cb -0.15 -4.14 -0.02 0.00 0.01 0.00 0.00 72.50 68.20 1pqx s THR 18 CO -0.07 -0.14 0.38 -0.76 -0.69 0.00 0.00 174.62 173.35 1pqx s LEU 19 N 2.92 3.62 0.00 4.42 1.43 -1.25 -0.82 118.68 129.00 1pqx s LEU 19 Ca 0.35 -0.49 0.00 0.00 -1.03 0.00 0.00 54.13 52.96 1pqx s LEU 19 Cb -0.15 -2.32 0.00 0.00 0.03 0.00 0.00 46.19 43.75 1pqx s LEU 19 CO 0.09 -0.49 0.69 -1.20 0.23 0.00 0.00 176.35 175.66 1pqx n SER 20 N -1.52 1.93 -2.07 2.29 7.64 -1.25 -4.77 113.62 115.86 1pqx n SER 20 Ca 0.01 -1.27 -0.01 0.00 1.01 0.00 0.00 58.87 58.61 1pqx n SER 20 Cb 0.60 -0.37 0.00 0.00 -1.01 0.00 0.00 64.21 63.43 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 1.19 0.32 0.00 1.43 -0.58 -1.26 -4.99 120.64 116.75 1pqx n GLU 21 Ca 0.00 -0.08 0.00 0.00 -0.42 0.00 0.00 57.16 56.66 1pqx n GLU 21 Cb 0.24 -0.03 0.00 0.00 -0.57 0.00 0.00 31.44 31.08 1pqx n GLU 21 CO 0.00 0.00 0.00 0.45 -0.48 0.00 0.00 177.13 177.10 1pqx n SER 22 N -3.01 0.00 0.00 1.62 2.88 -1.26 -5.10 113.62 108.75 1pqx n SER 22 Ca 0.01 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.55 1pqx n SER 22 Cb 0.02 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.48 1pqx n SER 22 CO 0.00 0.00 0.00 -1.14 -1.23 0.00 0.00 175.04 172.67 1pqx n ARG 23 N -0.50 0.00 -1.42 -1.46 0.63 -1.26 -4.95 116.66 107.70 1pqx n ARG 23 Ca 0.00 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.93 1pqx n ARG 23 Cb 0.00 0.00 0.00 0.00 0.45 0.00 0.00 32.46 32.91 1pqx n ARG 23 CO 0.00 0.00 0.00 -1.91 -2.51 0.00 0.00 177.63 173.21 1pqx n GLU 24 N 1.66 0.00 0.00 -0.14 2.13 -1.26 -4.85 120.64 118.17 1pqx n GLU 24 Ca 0.00 0.11 0.00 0.00 0.66 0.00 0.00 57.16 57.93 1pqx n GLU 24 Cb 0.00 -2.99 0.00 0.00 0.27 0.00 0.00 31.44 28.72 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 -1.49 -0.02 3.67 8.31 0.00 -1.26 -5.09 105.19 109.31 1pqx n GLY 25 Ca 0.00 -0.05 -0.39 0.00 0.00 0.00 0.00 46.02 45.58 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 -1.33 4.23 0.00 1.61 -1.94 -1.26 -5.06 119.30 115.54 1pqx s MET 26 Ca 0.00 0.46 0.00 0.00 -1.71 0.00 0.00 55.69 54.44 1pqx s MET 26 Cb 0.00 -3.54 0.00 0.00 2.01 0.00 0.00 34.83 33.30 1pqx s MET 26 CO 0.00 -0.10 0.00 -2.37 -0.01 0.00 0.00 175.02 172.54 1pqx n THR 27 N 4.39 0.00 -3.67 2.05 5.66 -1.26 -4.37 114.28 117.07 1pqx n THR 27 Ca -0.05 0.00 -0.11 0.00 -3.05 0.00 0.00 64.05 60.84 1pqx n THR 27 Cb 0.51 0.00 -0.09 0.00 -1.55 0.00 0.00 70.33 69.20 1pqx n THR 27 CO 0.00 0.00 0.00 -0.94 -3.05 0.00 0.00 175.07 171.08 1pqx s SER 28 N -1.20 -0.66 -0.21 1.09 1.04 -1.26 -3.46 113.70 109.04 1pqx s SER 28 Ca 0.00 1.17 -0.25 0.00 0.48 0.00 0.00 55.95 57.35 1pqx s SER 28 Cb 0.00 1.12 0.07 0.00 0.10 0.00 0.00 66.02 67.30 1pqx s SER 28 CO 0.00 -0.21 0.66 -1.81 0.98 0.00 0.00 173.24 172.87 1pqx s ASP 29 N 0.88 -0.68 0.05 7.02 1.01 0.28 -4.96 116.67 120.27 1pqx s ASP 29 Ca -0.05 1.20 0.02 0.00 0.71 0.00 0.00 52.55 54.44 1pqx s ASP 29 Cb -0.05 1.19 -0.04 0.00 1.01 0.00 0.00 42.92 45.03 1pqx s ASP 29 CO -0.07 -0.31 0.08 0.28 0.21 0.00 0.00 175.17 175.35 1pqx s THR 30 N 0.02 4.57 -0.20 -1.27 -1.32 -1.26 -0.62 115.64 115.57 1pqx s THR 30 Ca -0.02 -0.66 -0.01 0.00 -1.21 0.00 0.00 61.69 59.79 1pqx s THR 30 Cb -0.04 -3.17 0.05 0.00 -1.51 0.00 0.00 72.50 67.84 1pqx s THR 30 CO 0.03 0.20 -0.02 -0.31 -2.21 0.00 0.00 174.62 172.30 1pqx s TYR 31 N -1.32 1.71 0.00 9.09 2.02 -0.43 -4.95 117.35 123.46 1pqx s TYR 31 Ca 0.27 -1.22 0.00 0.00 -0.37 0.00 0.00 57.07 55.75 1pqx s TYR 31 Cb -0.12 -1.31 0.00 0.00 -0.40 0.00 0.00 41.96 40.13 1pqx s TYR 31 CO 0.19 -0.66 0.38 0.25 -1.57 0.00 0.00 175.55 174.14 1pqx n THR 32 N 4.86 0.00 -2.11 -0.71 -2.24 -1.26 -1.52 114.28 111.30 1pqx n THR 32 Ca -0.11 -0.41 -0.01 0.00 -2.27 0.00 0.00 64.05 61.25 1pqx n THR 32 Cb 0.46 1.17 -0.02 0.00 -2.10 0.00 0.00 70.33 69.84 1pqx n THR 32 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 1pqx n LYS 33 N -0.07 0.00 -1.22 -0.78 5.02 -1.26 -4.97 118.16 114.88 1pqx n LYS 33 Ca 0.00 -0.96 0.14 0.00 -2.02 0.00 0.00 58.31 55.48 1pqx n LYS 33 Cb 0.04 0.07 -0.05 0.00 -0.02 0.00 0.00 35.03 35.07 1pqx n LYS 33 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 1pqx n VAL 34 N 0.11 0.00 -2.03 -0.18 0.31 -1.26 -5.01 118.33 110.28 1pqx n VAL 34 Ca -0.08 0.34 -0.03 0.00 -0.01 0.00 0.00 64.34 64.57 1pqx n VAL 34 Cb 0.75 -0.71 -0.02 0.00 -0.91 0.00 0.00 33.84 32.94 1pqx n VAL 34 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 1pqx n ASP 35 N -4.27 -1.47 -0.24 4.52 -0.08 -1.26 -5.03 116.55 108.72 1pqx n ASP 35 Ca -0.03 0.65 -0.00 0.00 -1.51 0.00 0.00 54.79 53.90 1pqx n ASP 35 Cb 0.64 -3.05 -0.00 0.00 2.34 0.00 0.00 41.12 41.05 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 0.78 -0.04 -0.09 1.67 -0.08 -1.26 -4.96 116.55 112.57 1pqx n ASP 36 Ca -0.19 -0.40 -0.01 0.00 -1.51 0.00 0.00 54.79 52.68 1pqx n ASP 36 Cb 0.29 0.01 -0.00 0.00 2.34 0.00 0.00 41.12 43.76 1pqx n ASP 36 CO 0.00 0.00 0.00 -1.54 0.12 0.00 0.00 177.20 175.78 1pqx n SER 37 N 0.00 -3.43 -4.54 1.67 3.41 -1.26 -5.03 113.62 104.44 1pqx n SER 37 Ca -0.01 0.03 -0.29 0.00 -0.26 0.00 0.00 58.87 58.34 1pqx n SER 37 Cb 0.21 -1.03 0.13 0.00 -0.26 0.00 0.00 64.21 63.26 1pqx n SER 37 CO 0.00 0.00 0.00 -1.10 -0.16 0.00 0.00 175.04 173.78 1pqx s GLN 38 N -0.99 1.36 0.07 4.33 1.11 -1.26 -5.01 119.66 119.27 1pqx s GLN 38 Ca 0.00 -0.26 -0.31 0.00 0.01 0.00 0.00 55.36 54.81 1pqx s GLN 38 Cb 0.00 -1.95 -0.06 0.00 -1.01 0.00 0.00 33.01 29.98 1pqx s GLN 38 CO 0.00 -1.92 1.31 -2.14 0.01 0.00 0.00 175.29 172.54 1pqx s PRO 39 N -5.65 4.36 0.40 2.91 0.02 -1.26 -4.89 135.00 130.88 1pqx s PRO 39 Ca 0.68 1.92 0.21 0.00 0.02 0.00 0.00 61.00 63.82 1pqx s PRO 39 Cb -0.07 -3.35 1.17 0.00 0.02 0.00 0.00 34.50 32.27 1pqx s PRO 39 CO 0.50 -0.39 1.72 0.00 -0.33 0.00 0.00 177.00 178.50 1pqx h ALA 40 N 6.99 2.31 -0.69 -1.55 0.00 -2.01 0.92 119.26 125.23 1pqx h ALA 40 Ca -0.41 0.09 0.15 0.00 0.00 0.00 0.00 54.91 54.74 1pqx h ALA 40 Cb 1.20 0.09 -0.04 0.00 0.00 0.00 0.00 17.79 19.04 1pqx h ALA 40 CO 0.85 -0.80 0.47 0.74 0.00 0.00 0.00 179.25 180.51 1pqx h PHE 41 N 0.31 0.34 0.00 0.00 0.04 -1.92 0.38 116.94 116.09 1pqx h PHE 41 Ca 0.67 0.01 -0.01 0.00 2.80 0.00 0.00 57.97 61.44 1pqx h PHE 41 Cb 1.79 -0.11 -0.00 0.00 2.20 0.00 0.00 35.95 39.83 1pqx h PHE 41 CO -0.00 0.13 -0.07 0.82 -0.60 0.00 0.00 178.31 178.59 1pqx h ILE 42 N 0.29 0.13 -0.83 -0.55 1.08 0.52 -3.02 117.51 115.13 1pqx h ILE 42 Ca 0.33 -0.99 -0.04 0.00 -0.39 0.00 0.00 64.86 63.78 1pqx h ILE 42 Cb 0.89 1.88 -0.04 0.00 -3.07 0.00 0.00 36.82 36.49 1pqx h ILE 42 CO -0.08 0.07 0.38 0.78 -0.69 0.00 0.00 178.15 178.60 1pqx h ASN 43 N 0.00 1.10 0.07 1.72 -0.26 -0.14 -2.23 115.58 115.85 1pqx h ASN 43 Ca -0.00 -0.15 0.01 0.00 -0.56 0.00 0.00 56.30 55.61 1pqx h ASN 43 Cb 0.88 -0.28 -0.02 0.00 -1.06 0.00 0.00 38.32 37.83 1pqx h ASN 43 CO 0.01 0.94 -0.15 0.44 -1.06 0.00 0.00 177.43 177.61 1pqx h ASP 44 N 1.18 -0.43 -0.56 5.81 5.19 -1.44 0.38 116.42 126.56 1pqx h ASP 44 Ca 0.28 0.05 0.11 0.00 -0.62 0.00 0.00 57.03 56.86 1pqx h ASP 44 Cb 0.15 0.17 -0.10 0.00 0.18 0.00 0.00 39.33 39.72 1pqx h ASP 44 CO -0.03 -0.22 -0.12 0.40 -3.12 0.00 0.00 179.24 176.15 1pqx h ILE 45 N -0.29 0.45 -0.54 0.35 2.04 -1.51 1.27 117.51 119.28 1pqx h ILE 45 Ca 0.03 -0.01 -0.04 0.00 1.00 0.00 0.00 64.86 65.84 1pqx h ILE 45 Cb 0.32 0.44 -0.03 0.00 -0.74 0.00 0.00 36.82 36.81 1pqx h ILE 45 CO -0.10 0.00 0.16 -0.07 0.00 0.00 0.00 178.15 178.14 1pqx h LEU 46 N 0.01 0.75 0.00 1.44 3.38 -0.98 -1.93 115.31 117.98 1pqx h LEU 46 Ca 0.27 -0.12 0.00 0.00 0.09 0.00 0.00 57.88 58.12 1pqx h LEU 46 Cb 0.42 -0.20 0.00 0.00 0.09 0.00 0.00 40.66 40.97 1pqx h LEU 46 CO -0.56 0.72 -0.17 1.17 0.09 0.00 0.00 178.44 179.69 1pqx n LYS 47 N -4.29 0.05 -2.50 1.13 3.00 0.37 -4.81 118.16 111.10 1pqx n LYS 47 Ca 0.04 0.03 -0.42 0.00 -0.00 0.00 0.00 58.31 57.96 1pqx n LYS 47 Cb 0.21 -1.55 -0.03 0.00 0.00 0.00 0.00 35.03 33.66 1pqx n LYS 47 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 1pqx s VAL 48 N -3.02 4.35 0.27 3.15 1.01 0.41 -4.97 120.40 121.61 1pqx s VAL 48 Ca 0.12 1.67 -0.29 0.00 0.00 0.00 0.00 61.98 63.48 1pqx s VAL 48 Cb 0.17 -4.07 -0.14 0.00 0.00 0.00 0.00 36.38 32.34 1pqx s VAL 48 CO 0.59 -0.01 1.12 -1.84 0.00 0.00 0.00 175.10 174.96 1pqx n GLU 49 N 5.26 1.52 0.00 2.72 0.00 -1.26 -2.18 120.64 126.69 1pqx n GLU 49 Ca 0.11 0.53 0.00 0.00 0.00 0.00 0.00 57.16 57.80 1pqx n GLU 49 Cb 0.47 -1.99 0.00 0.00 0.00 0.00 0.00 31.44 29.92 1pqx n GLU 49 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1pqx n GLY 50 N 1.38 2.69 3.75 -1.84 0.00 -1.26 -4.87 105.19 105.04 1pqx n GLY 50 Ca 0.10 -0.54 -0.40 0.00 0.00 0.00 0.00 46.02 45.18 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 -1.43 4.04 -0.19 1.61 1.01 -0.93 -2.27 120.40 122.25 1pqx s VAL 51 Ca 0.00 1.95 -0.14 0.00 0.00 0.00 0.00 61.98 63.80 1pqx s VAL 51 Cb 0.00 -4.24 -0.08 0.00 0.00 0.00 0.00 36.38 32.06 1pqx s VAL 51 CO 0.00 0.42 -0.30 1.17 0.00 0.00 0.00 175.10 176.39 1pqx n LYS 52 N 1.77 0.47 -3.67 2.72 4.81 -0.76 -4.83 118.16 118.67 1pqx n LYS 52 Ca -0.01 0.20 -0.08 0.00 -0.87 0.00 0.00 58.31 57.55 1pqx n LYS 52 Cb 0.47 -1.31 0.03 0.00 0.02 0.00 0.00 35.03 34.23 1pqx n LYS 52 CO 0.00 0.00 0.00 0.43 1.17 0.00 0.00 177.40 179.00 1pqx n SER 53 N -4.19 -2.14 -4.05 3.14 7.64 -1.03 -4.87 113.62 108.12 1pqx n SER 53 Ca -0.29 -2.44 -0.10 0.00 1.01 0.00 0.00 58.87 57.05 1pqx n SER 53 Cb 0.63 3.55 -0.11 0.00 -1.01 0.00 0.00 64.21 67.27 1pqx n SER 53 CO 0.00 0.00 0.00 -0.63 -3.01 0.00 0.00 175.04 171.40 1pqx s ILE 54 N -2.13 0.36 -0.17 0.44 1.01 -0.58 -2.00 121.20 118.13 1pqx s ILE 54 Ca 0.16 -1.26 -0.04 0.00 0.00 0.00 0.00 60.65 59.51 1pqx s ILE 54 Cb -0.04 -0.78 0.06 0.00 0.01 0.00 0.00 42.46 41.70 1pqx s ILE 54 CO 0.11 -0.59 0.08 0.12 0.00 0.00 0.00 174.94 174.65 1pqx s PHE 55 N -2.13 0.32 -0.16 3.97 5.36 -0.22 -1.31 117.98 123.81 1pqx s PHE 55 Ca -0.06 -0.37 -0.11 0.00 -0.96 0.00 0.00 56.93 55.43 1pqx s PHE 55 Cb -0.05 -0.73 -0.05 0.00 -0.34 0.00 0.00 43.02 41.85 1pqx s PHE 55 CO -0.02 -0.51 0.20 -1.58 -1.46 0.00 0.00 175.22 171.85 1pqx s HIS 56 N 2.10 3.49 0.04 10.12 5.65 0.21 -0.85 115.29 136.04 1pqx s HIS 56 Ca 0.02 0.50 -0.27 0.00 0.25 0.00 0.00 55.06 55.56 1pqx s HIS 56 Cb -0.16 -2.17 0.09 0.00 -1.18 0.00 0.00 32.58 29.16 1pqx s HIS 56 CO -0.09 0.41 0.79 0.54 -0.65 0.00 0.00 174.74 175.74 1pqx s VAL 57 N -0.04 0.00 0.00 0.89 0.11 -1.04 -0.55 120.40 119.76 1pqx s VAL 57 Ca 0.13 0.00 0.00 0.00 -2.93 0.00 0.00 61.98 59.18 1pqx s VAL 57 Cb -0.12 -1.00 0.00 0.00 -1.53 0.00 0.00 36.38 33.73 1pqx s VAL 57 CO 0.02 0.00 0.00 0.80 -3.33 0.00 0.00 175.10 172.59 1pqx n MET 58 N -0.15 0.00 -1.73 1.54 1.56 -1.22 -1.92 117.12 115.19 1pqx n MET 58 Ca -0.12 0.00 -0.34 0.00 -0.27 0.00 0.00 57.70 56.97 1pqx n MET 58 Cb 0.62 0.00 0.05 0.00 2.15 0.00 0.00 33.22 36.04 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 -0.40 6.94 -3.63 6.12 5.75 -1.26 -4.65 116.55 125.41 1pqx n ASP 59 Ca 0.00 -3.79 -0.04 0.00 -0.01 0.00 0.00 54.79 50.95 1pqx n ASP 59 Cb 0.00 -0.86 -0.01 0.00 -1.03 0.00 0.00 41.12 39.23 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 -3.84 -0.08 0.01 2.11 -0.12 -0.81 -3.95 117.98 111.31 1pqx s PHE 60 Ca 0.57 -0.29 0.02 0.00 -0.05 0.00 0.00 56.93 57.19 1pqx s PHE 60 Cb 0.46 0.67 -0.01 0.00 -0.63 0.00 0.00 43.02 43.51 1pqx s PHE 60 CO -0.14 -0.94 -0.07 0.42 -0.05 0.00 0.00 175.22 174.43 1pqx s ILE 61 N -3.07 0.55 -0.26 -4.49 1.01 -1.00 -2.51 121.20 111.42 1pqx s ILE 61 Ca 0.14 -0.57 -0.02 0.00 0.00 0.00 0.00 60.65 60.20 1pqx s ILE 61 Cb -0.02 -0.51 0.03 0.00 0.01 0.00 0.00 42.46 41.96 1pqx s ILE 61 CO 0.04 -0.04 -0.04 -0.55 0.00 0.00 0.00 174.94 174.36 1pqx s SER 62 N -0.67 4.49 -0.39 3.58 0.15 -0.03 -0.66 113.70 120.18 1pqx s SER 62 Ca -0.02 -0.92 -0.15 0.00 0.70 0.00 0.00 55.95 55.57 1pqx s SER 62 Cb -0.05 -1.69 0.01 0.00 -1.71 0.00 0.00 66.02 62.57 1pqx s SER 62 CO 0.00 -0.15 0.30 -0.69 1.20 0.00 0.00 173.24 173.89 1pqx s VAL 63 N 1.33 5.25 0.01 4.45 1.01 -0.87 -1.06 120.40 130.52 1pqx s VAL 63 Ca -0.01 -0.46 -0.01 0.00 0.00 0.00 0.00 61.98 61.51 1pqx s VAL 63 Cb -0.17 -3.87 -0.04 0.00 0.00 0.00 0.00 36.38 32.30 1pqx s VAL 63 CO -0.03 -0.22 0.14 -1.81 0.00 0.00 0.00 175.10 173.18 1pqx s ASP 64 N 1.71 6.01 0.00 3.32 1.11 -0.85 -2.41 116.67 125.56 1pqx s ASP 64 Ca 0.06 0.22 0.00 0.00 0.18 0.00 0.00 52.55 53.01 1pqx s ASP 64 Cb -0.18 -1.80 0.00 0.00 1.07 0.00 0.00 42.92 42.01 1pqx s ASP 64 CO 0.11 0.24 0.00 2.29 1.18 0.00 0.00 175.17 178.99 1pqx n LYS 65 N 0.89 2.47 0.00 8.23 2.85 0.16 -1.82 118.16 130.94 1pqx n LYS 65 Ca -0.11 0.00 0.00 0.00 -1.05 0.00 0.00 58.31 57.15 1pqx n LYS 65 Cb 0.52 0.00 0.00 0.00 -0.65 0.00 0.00 35.03 34.90 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 0.00 1.83 -0.11 -1.58 1.02 -0.96 -4.54 120.64 116.30 1pqx n GLU 66 Ca 0.00 0.00 -0.05 0.00 -0.02 0.00 0.00 57.16 57.09 1pqx n GLU 66 Cb 0.00 0.00 0.03 0.00 -0.02 0.00 0.00 31.44 31.45 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 -0.02 0.00 1.62 7.08 -1.95 -3.43 115.58 118.89 1pqx h ASN 67 Ca 0.00 0.07 0.00 0.00 -3.08 0.00 0.00 56.30 53.29 1pqx h ASN 67 Cb 0.00 0.10 0.00 0.00 -2.08 0.00 0.00 38.32 36.34 1pqx h ASN 67 CO 0.00 0.03 0.00 -0.90 -2.08 0.00 0.00 177.43 174.48 1pqx n ASP 68 N -5.11 0.00 0.00 6.14 5.68 -1.26 -4.32 116.55 117.68 1pqx n ASP 68 Ca 0.02 0.00 0.00 0.00 -0.50 0.00 0.00 54.79 54.31 1pqx n ASP 68 Cb 0.18 0.10 0.00 0.00 -1.14 0.00 0.00 41.12 40.26 1pqx n ASP 68 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1pqx n ALA 69 N -1.80 0.00 -3.32 2.12 0.00 -1.26 -4.64 120.51 111.61 1pqx n ALA 69 Ca 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 53.44 53.31 1pqx n ALA 69 Cb 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 19.45 19.31 1pqx n ALA 69 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1pqx s ASN 70 N -4.00 -0.05 -0.18 0.00 2.20 -1.26 -5.06 114.94 106.59 1pqx s ASN 70 Ca 0.00 0.16 -0.13 0.00 -0.94 0.00 0.00 52.86 51.94 1pqx s ASN 70 Cb 0.00 0.11 -0.21 0.00 -2.00 0.00 0.00 41.25 39.14 1pqx s ASN 70 CO 0.00 -0.08 0.20 0.79 -2.94 0.00 0.00 177.10 175.07 1pqx n TRP 71 N 3.57 0.97 0.27 1.54 7.02 -1.26 -3.75 117.44 125.81 1pqx n TRP 71 Ca -0.19 0.30 0.18 0.00 -1.02 0.00 0.00 57.50 56.77 1pqx n TRP 71 Cb 0.56 -1.11 0.86 0.00 -2.42 0.00 0.00 31.31 29.19 1pqx n TRP 71 CO 0.00 0.00 0.00 1.49 -2.02 0.00 0.00 177.69 177.16 1pqx h GLU 72 N -0.49 0.00 0.11 -0.99 4.81 -1.99 0.73 114.58 116.76 1pqx h GLU 72 Ca -0.43 0.00 -0.27 0.00 -0.13 0.00 0.00 59.36 58.54 1pqx h GLU 72 Cb 1.68 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 31.05 1pqx h GLU 72 CO -0.10 0.00 -1.37 0.00 -0.73 0.00 0.00 179.01 176.81 1pqx h THR 73 N 0.00 1.04 -0.09 0.32 1.03 -2.01 -3.37 112.91 109.83 1pqx h THR 73 Ca 0.05 -2.39 -0.23 0.00 -0.01 0.00 0.00 66.41 63.83 1pqx h THR 73 Cb 0.63 2.71 0.01 0.00 -1.07 0.00 0.00 68.15 70.43 1pqx h THR 73 CO -0.00 0.69 -0.85 0.58 -0.01 0.00 0.00 175.52 175.92 1pqx h VAL 74 N -0.35 1.30 -0.18 0.00 2.07 -1.28 -3.35 116.25 114.46 1pqx h VAL 74 Ca -0.30 -2.11 0.04 0.00 0.82 0.00 0.00 66.70 65.15 1pqx h VAL 74 Cb 1.72 2.13 -0.07 0.00 -1.52 0.00 0.00 31.29 33.56 1pqx h VAL 74 CO 0.05 0.66 -0.51 -0.07 0.02 0.00 0.00 177.57 177.72 1pqx h LEU 75 N 0.44 -1.61 -1.76 2.57 4.07 0.23 0.98 115.31 120.23 1pqx h LEU 75 Ca -0.07 0.20 0.37 0.00 0.08 0.00 0.00 57.88 58.46 1pqx h LEU 75 Cb 1.48 0.64 -0.08 0.00 1.08 0.00 0.00 40.66 43.79 1pqx h LEU 75 CO 0.17 -0.46 0.88 1.55 -1.08 0.00 0.00 178.44 179.50 1pqx h PRO 76 N -0.53 0.10 0.20 1.13 0.13 -1.72 0.34 132.00 131.66 1pqx h PRO 76 Ca 0.06 -0.01 -0.27 0.00 -0.87 0.00 0.00 66.00 64.91 1pqx h PRO 76 Cb 0.66 -0.02 0.03 0.00 0.13 0.00 0.00 31.00 31.79 1pqx h PRO 76 CO -0.45 0.07 -1.23 0.87 -0.23 0.00 0.00 178.00 177.03 1pqx h LYS 77 N 0.11 0.42 -0.65 0.86 6.56 -1.24 -3.31 116.57 119.33 1pqx h LYS 77 Ca 0.66 -0.72 0.03 0.00 -1.06 0.00 0.00 60.65 59.56 1pqx h LYS 77 Cb 2.33 0.27 -0.04 0.00 -0.57 0.00 0.00 32.23 34.21 1pqx h LYS 77 CO -0.14 1.34 0.40 0.28 -2.06 0.00 0.00 179.45 179.28 1pqx h VAL 78 N -0.09 1.08 -0.67 0.50 2.07 0.19 -2.54 116.25 116.79 1pqx h VAL 78 Ca -0.22 -0.27 0.10 0.00 0.82 0.00 0.00 66.70 67.13 1pqx h VAL 78 Cb 1.93 0.23 -0.08 0.00 -1.52 0.00 0.00 31.29 31.85 1pqx h VAL 78 CO 0.21 0.14 0.29 -0.33 0.02 0.00 0.00 177.57 177.90 1pqx h GLU 79 N 0.79 0.47 -0.83 1.57 5.08 -1.12 -0.33 114.58 120.21 1pqx h GLU 79 Ca 0.26 -0.03 0.21 0.00 -1.00 0.00 0.00 59.36 58.80 1pqx h GLU 79 Cb 0.02 -0.11 -0.05 0.00 0.50 0.00 0.00 28.75 29.12 1pqx h GLU 79 CO -0.11 0.31 0.57 0.00 -1.00 0.00 0.00 179.01 178.78 1pqx h ALA 80 N 1.45 2.42 0.58 3.43 0.00 -1.53 1.16 119.26 126.77 1pqx h ALA 80 Ca 0.34 -0.00 -0.03 0.00 0.00 0.00 0.00 54.91 55.22 1pqx h ALA 80 Cb 0.42 0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.21 1pqx h ALA 80 CO -0.31 -0.67 -0.36 0.28 0.00 0.00 0.00 179.25 178.18 1pqx h VAL 81 N 0.23 0.00 0.06 0.00 2.07 -1.07 -3.30 116.25 114.24 1pqx h VAL 81 Ca 0.41 0.00 -0.31 0.00 0.82 0.00 0.00 66.70 67.63 1pqx h VAL 81 Cb 1.27 0.00 -0.03 0.00 -1.52 0.00 0.00 31.29 31.01 1pqx h VAL 81 CO -0.10 0.00 -1.68 -0.26 0.02 0.00 0.00 177.57 175.56 1pqx h PHE 82 N -0.89 0.23 0.00 1.57 0.04 -1.55 -3.38 116.94 112.97 1pqx h PHE 82 Ca -0.08 -0.17 -0.20 0.00 2.80 0.00 0.00 57.97 60.32 1pqx h PHE 82 Cb 0.71 -0.01 -0.07 0.00 2.20 0.00 0.00 35.95 38.79 1pqx h PHE 82 CO -0.05 1.28 -0.23 -1.91 -0.60 0.00 0.00 178.31 176.80 1pqx n GLU 83 N -3.28 2.01 -0.94 1.51 2.13 0.40 -4.69 120.64 117.78 1pqx n GLU 83 Ca -0.19 -1.02 -0.16 0.00 0.66 0.00 0.00 57.16 56.45 1pqx n GLU 83 Cb 1.04 -2.02 -0.12 0.00 0.27 0.00 0.00 31.44 30.62 1pqx n GLU 83 CO 0.00 0.00 0.00 1.28 -0.41 0.00 0.00 177.13 178.00 1pqx n LEU 84 N 2.55 5.33 -4.64 4.31 4.77 -1.24 -4.67 117.00 123.41 1pqx n LEU 84 Ca 0.43 -3.11 -0.43 0.00 -0.03 0.00 0.00 56.01 52.88 1pqx n LEU 84 Cb 0.88 -1.28 -0.02 0.00 -2.33 0.00 0.00 43.42 40.66 1pqx n LEU 84 CO 0.15 1.48 1.24 -0.70 -1.33 0.00 0.00 177.39 178.23 1pqx s GLU 85 N 1.57 4.01 0.00 3.23 2.12 -1.26 -4.93 118.70 123.44 1pqx s GLU 85 Ca 0.59 1.67 0.00 0.00 0.36 0.00 0.00 54.97 57.59 1pqx s GLU 85 Cb 0.25 -3.92 0.00 0.00 0.26 0.00 0.00 34.13 30.72 1pqx s GLU 85 CO -0.01 -1.01 0.00 0.72 -0.54 0.00 0.00 175.26 174.42 1pqx n HIS 86 N 7.51 0.00 0.00 5.30 8.25 -1.26 -5.06 115.22 129.97 1pqx n HIS 86 Ca 0.16 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.62 1pqx n HIS 86 Cb 0.45 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.56 1pqx n HIS 86 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 1pqx n HIS 87 N -0.86 -0.54 -2.11 4.41 -0.00 -1.26 -5.11 115.22 109.75 1pqx n HIS 87 Ca 0.00 0.00 -0.41 0.00 0.46 0.00 0.00 57.72 57.77 1pqx n HIS 87 Cb 0.00 0.15 -0.03 0.00 -0.12 0.00 0.00 29.99 29.99 1pqx n HIS 87 CO 0.00 0.00 0.00 -1.58 0.46 0.00 0.00 176.34 175.22 1pqx s HIS 88 N -1.29 3.14 0.82 1.57 5.65 -1.26 -4.97 115.29 118.95 1pqx s HIS 88 Ca 0.00 1.11 -0.14 0.00 0.25 0.00 0.00 55.06 56.28 1pqx s HIS 88 Cb 0.00 -3.71 0.04 0.00 -1.18 0.00 0.00 32.58 27.73 1pqx s HIS 88 CO 0.00 -2.29 0.87 0.72 -0.65 0.00 0.00 174.74 173.39 1pqx n HIS 89 N 2.52 0.21 -3.34 3.88 -0.00 -1.26 -5.00 115.22 112.23 1pqx n HIS 89 Ca 0.07 0.36 -0.24 0.00 -0.00 0.00 0.00 57.72 57.90 1pqx n HIS 89 Cb 0.41 -1.99 -0.09 0.00 -0.00 0.00 0.00 29.99 28.32 1pqx n HIS 89 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 1pqx s HIS 90 N -2.13 0.66 -1.69 4.41 5.04 -1.26 -5.13 115.29 115.18 1pqx s HIS 90 Ca 0.68 -1.94 0.14 0.00 -1.54 0.00 0.00 55.06 52.39 1pqx s HIS 90 Cb -0.29 -0.75 0.11 0.00 0.04 0.00 0.00 32.58 31.69 1pqx s HIS 90 CO 0.56 -0.88 0.93 1.58 -2.34 0.00 0.00 174.74 174.58