#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 -2.70 0.03 2.85 -1.26 -4.96 118.16 112.12 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 -0.03 0.00 -0.65 0.00 0.00 35.03 34.35 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 -1.47 4.77 -0.14 0.58 1.01 -1.26 -4.11 121.20 120.57 1pqx s ILE 3 Ca 0.00 2.00 -0.03 0.00 0.00 0.00 0.00 60.65 62.62 1pqx s ILE 3 Cb 0.00 -4.30 -0.08 0.00 0.01 0.00 0.00 42.46 38.10 1pqx s ILE 3 CO 0.00 -0.04 -0.15 -0.38 0.00 0.00 0.00 174.94 174.37 1pqx n ILE 4 N 4.76 0.79 -3.58 2.92 2.08 -0.06 -5.01 119.36 121.26 1pqx n ILE 4 Ca 0.09 -0.25 -0.08 0.00 0.56 0.00 0.00 62.75 63.07 1pqx n ILE 4 Cb 0.48 -1.31 -0.04 0.00 -0.75 0.00 0.00 39.64 38.02 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 -5.77 -0.28 0.02 4.38 0.15 -1.25 -5.00 113.70 105.94 1pqx s SER 5 Ca -0.19 0.21 0.00 0.00 0.70 0.00 0.00 55.95 56.66 1pqx s SER 5 Cb 0.06 0.25 0.00 0.00 -1.71 0.00 0.00 66.02 64.62 1pqx s SER 5 CO 0.29 -0.33 0.00 -0.38 1.20 0.00 0.00 173.24 174.02 1pqx n ILE 6 N 0.38 0.00 -3.06 6.45 2.08 -1.26 -1.53 119.36 122.41 1pqx n ILE 6 Ca -0.07 0.00 -0.18 0.00 0.56 0.00 0.00 62.75 63.07 1pqx n ILE 6 Cb 0.59 -1.13 -0.03 0.00 -0.75 0.00 0.00 39.64 38.31 1pqx n ILE 6 CO 0.00 0.00 0.00 -1.20 0.56 0.00 0.00 176.55 175.91 1pqx n SER 7 N -0.49 -1.26 -4.51 4.38 7.64 -1.25 -4.89 113.62 113.23 1pqx n SER 7 Ca 0.00 -2.81 -0.57 0.00 1.01 0.00 0.00 58.87 56.50 1pqx n SER 7 Cb 0.00 0.35 -0.07 0.00 -1.01 0.00 0.00 64.21 63.47 1pqx n SER 7 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 1pqx n GLU 8 N 1.99 0.18 -3.79 1.43 -0.58 -1.26 -4.82 120.64 113.79 1pqx n GLU 8 Ca 0.19 0.06 -0.13 0.00 -0.42 0.00 0.00 57.16 56.87 1pqx n GLU 8 Cb 0.55 -1.56 -0.09 0.00 -0.57 0.00 0.00 31.44 29.77 1pqx n GLU 8 CO 0.00 0.00 0.00 -0.08 -0.48 0.00 0.00 177.13 176.57 1pqx s THR 9 N 0.01 0.05 -0.07 2.62 -1.32 -1.26 -5.01 115.64 110.66 1pqx s THR 9 Ca 0.88 -0.45 0.08 0.00 -1.21 0.00 0.00 61.69 60.99 1pqx s THR 9 Cb -1.20 -0.54 0.08 0.00 -1.51 0.00 0.00 72.50 69.32 1pqx s THR 9 CO 0.55 -0.25 1.06 -0.81 -2.21 0.00 0.00 174.62 172.97 1pqx n PRO 10 N 1.57 0.05 -3.49 7.08 -0.04 -1.26 -4.48 135.00 134.43 1pqx n PRO 10 Ca -0.20 0.46 -0.20 0.00 -0.04 0.00 0.00 63.50 63.51 1pqx n PRO 10 Cb 0.56 -2.03 -0.01 0.00 -0.04 0.00 0.00 33.50 31.98 1pqx n PRO 10 CO 0.00 0.00 0.00 1.21 -0.04 0.00 0.00 175.50 176.67 1pqx s ASN 11 N -3.02 6.05 0.00 3.54 3.84 -1.26 -5.11 114.94 118.98 1pqx s ASN 11 Ca -0.01 -0.00 0.00 0.00 0.21 0.00 0.00 52.86 53.06 1pqx s ASN 11 Cb 0.02 -1.48 0.00 0.00 -0.55 0.00 0.00 41.25 39.24 1pqx s ASN 11 CO 0.07 -0.39 0.00 1.41 -2.79 0.00 0.00 177.10 175.40 1pqx n HIS 12 N -1.68 0.00 0.00 0.43 8.25 -1.26 -4.92 115.22 116.04 1pqx n HIS 12 Ca -0.02 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.44 1pqx n HIS 12 Cb 0.58 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.69 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 0.00 0.00 -3.75 0.41 5.03 -1.26 -4.73 115.26 110.96 1pqx n ASN 13 Ca 0.00 0.00 -0.12 0.00 0.87 0.00 0.00 54.58 55.33 1pqx n ASN 13 Cb 0.00 0.00 -0.12 0.00 -1.02 0.00 0.00 39.78 38.64 1pqx n ASN 13 CO 0.00 0.00 0.00 0.28 -1.83 0.00 0.00 177.26 175.71 1pqx s THR 14 N 0.00 -0.02 0.34 3.41 -1.32 -1.26 0.23 115.64 117.02 1pqx s THR 14 Ca 0.00 0.06 0.09 0.00 -1.21 0.00 0.00 61.69 60.63 1pqx s THR 14 Cb 0.00 -0.44 -0.05 0.00 -1.51 0.00 0.00 72.50 70.50 1pqx s THR 14 CO 0.00 0.02 0.04 0.00 -2.21 0.00 0.00 174.62 172.48 1pqx s MET 15 N 0.68 2.16 -0.22 7.08 0.23 -0.79 -4.93 119.30 123.53 1pqx s MET 15 Ca -0.04 -1.68 -0.11 0.00 -1.03 0.00 0.00 55.69 52.83 1pqx s MET 15 Cb -0.06 -2.00 -0.05 0.00 -1.53 0.00 0.00 34.83 31.19 1pqx s MET 15 CO -0.04 0.14 0.16 0.21 -2.03 0.00 0.00 175.02 173.45 1pqx s LYS 16 N -3.75 4.14 -0.26 3.16 2.20 -1.26 -2.22 119.74 121.75 1pqx s LYS 16 Ca 0.35 -0.22 -0.12 0.00 -0.36 0.00 0.00 55.97 55.63 1pqx s LYS 16 Cb -0.01 -3.48 -0.05 0.00 -1.51 0.00 0.00 37.83 32.79 1pqx s LYS 16 CO 0.20 0.18 0.22 0.42 -0.36 0.00 0.00 175.35 176.02 1pqx s ILE 17 N 0.69 5.30 -0.01 5.43 1.01 0.79 -3.91 121.20 130.51 1pqx s ILE 17 Ca 0.08 0.26 -0.22 0.00 0.00 0.00 0.00 60.65 60.78 1pqx s ILE 17 Cb -0.12 -3.56 -0.05 0.00 0.01 0.00 0.00 42.46 38.74 1pqx s ILE 17 CO 0.01 0.27 0.64 -0.89 0.00 0.00 0.00 174.94 174.97 1pqx s THR 18 N 1.55 4.90 0.34 2.92 2.01 -0.59 -1.96 115.64 124.81 1pqx s THR 18 Ca 0.09 1.34 0.07 0.00 0.31 0.00 0.00 61.69 63.51 1pqx s THR 18 Cb -0.15 -3.98 -0.02 0.00 0.01 0.00 0.00 72.50 68.35 1pqx s THR 18 CO 0.09 0.38 0.33 -0.76 -0.69 0.00 0.00 174.62 173.96 1pqx s LEU 19 N 0.00 3.67 0.00 4.42 1.43 -1.23 -0.88 118.68 126.09 1pqx s LEU 19 Ca 0.33 -0.44 0.15 0.00 -1.03 0.00 0.00 54.13 53.14 1pqx s LEU 19 Cb -0.19 -2.31 0.69 0.00 0.03 0.00 0.00 46.19 44.41 1pqx s LEU 19 CO 0.18 -0.37 1.46 -0.24 0.23 0.00 0.00 176.35 177.61 1pqx n SER 20 N -1.43 0.00 -4.33 2.29 2.88 -1.26 -4.42 113.62 107.35 1pqx n SER 20 Ca -0.01 0.32 -0.46 0.00 -1.33 0.00 0.00 58.87 57.39 1pqx n SER 20 Cb 0.59 -0.41 -0.05 0.00 -0.75 0.00 0.00 64.21 63.60 1pqx n SER 20 CO 0.00 0.00 0.00 -1.61 -1.23 0.00 0.00 175.04 172.20 1pqx s GLU 21 N -2.82 3.04 0.78 -1.46 8.01 -1.26 -4.96 118.70 120.03 1pqx s GLU 21 Ca 0.10 -1.62 -0.02 0.00 0.01 0.00 0.00 54.97 53.44 1pqx s GLU 21 Cb 0.10 -4.30 0.16 0.00 -4.31 0.00 0.00 34.13 25.78 1pqx s GLU 21 CO 0.26 -1.40 1.07 0.45 0.01 0.00 0.00 175.26 175.64 1pqx s SER 22 N 3.55 3.99 0.00 -0.19 0.15 -1.26 -4.62 113.70 115.32 1pqx s SER 22 Ca 0.07 -0.43 0.00 0.00 0.70 0.00 0.00 55.95 56.29 1pqx s SER 22 Cb -0.27 0.21 0.00 0.00 -1.71 0.00 0.00 66.02 64.25 1pqx s SER 22 CO 0.03 -2.12 0.00 0.54 1.20 0.00 0.00 173.24 172.89 1pqx n ARG 23 N -3.02 0.00 0.00 5.44 5.12 -1.26 -4.41 116.66 118.53 1pqx n ARG 23 Ca 0.17 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 56.09 1pqx n ARG 23 Cb 0.61 0.00 0.00 0.00 -1.16 0.00 0.00 32.46 31.91 1pqx n ARG 23 CO 0.00 0.00 0.00 0.39 -1.93 0.00 0.00 177.63 176.09 1pqx n GLU 24 N 9.13 0.00 0.00 5.56 4.71 -1.26 -4.77 120.64 134.00 1pqx n GLU 24 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.16 57.15 1pqx n GLU 24 Cb 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 31.44 30.43 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 0.00 4.03 0.00 0.62 0.00 -1.26 -5.06 105.19 103.52 1pqx n GLY 25 Ca 0.00 -0.81 0.00 0.00 0.00 0.00 0.00 46.02 45.21 1pqx n GLY 25 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1pqx n MET 26 N 0.00 0.00 0.00 1.61 2.81 -1.26 -5.04 117.12 115.24 1pqx n MET 26 Ca 0.00 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 55.89 1pqx n MET 26 Cb 0.00 0.00 0.00 0.00 -0.71 0.00 0.00 33.22 32.51 1pqx n MET 26 CO 0.00 0.00 0.00 2.41 1.51 0.00 0.00 175.97 179.89 1pqx n THR 27 N 0.00 0.00 -3.65 2.03 -1.04 -1.26 -4.94 114.28 105.42 1pqx n THR 27 Ca 0.00 0.00 -0.11 0.00 -2.04 0.00 0.00 64.05 61.90 1pqx n THR 27 Cb 0.00 0.00 -0.08 0.00 -1.82 0.00 0.00 70.33 68.43 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 2.00 -0.78 -0.22 8.00 1.04 -1.26 -0.73 113.70 121.76 1pqx s SER 28 Ca 0.00 1.38 -0.17 0.00 0.48 0.00 0.00 55.95 57.64 1pqx s SER 28 Cb 0.00 1.34 0.06 0.00 0.10 0.00 0.00 66.02 67.52 1pqx s SER 28 CO 0.00 -0.23 0.57 -1.81 0.98 0.00 0.00 173.24 172.75 1pqx s ASP 29 N 0.86 -0.67 -0.25 7.02 1.01 0.06 -4.96 116.67 119.74 1pqx s ASP 29 Ca -0.04 1.20 -0.08 0.00 0.71 0.00 0.00 52.55 54.33 1pqx s ASP 29 Cb -0.05 1.15 -0.04 0.00 1.01 0.00 0.00 42.92 44.99 1pqx s ASP 29 CO -0.07 -0.21 0.10 -0.89 0.21 0.00 0.00 175.17 174.31 1pqx s THR 30 N 0.87 4.67 -0.26 -1.27 2.01 -1.26 -0.24 115.64 120.15 1pqx s THR 30 Ca -0.05 -0.05 -0.02 0.00 0.31 0.00 0.00 61.69 61.88 1pqx s THR 30 Cb -0.05 -3.19 0.03 0.00 0.01 0.00 0.00 72.50 69.30 1pqx s THR 30 CO -0.07 0.33 -0.03 -0.31 -0.69 0.00 0.00 174.62 173.85 1pqx s TYR 31 N 1.48 3.10 0.00 4.92 2.02 -0.79 -4.89 117.35 123.20 1pqx s TYR 31 Ca 0.06 -1.51 0.00 0.00 -0.37 0.00 0.00 57.07 55.25 1pqx s TYR 31 Cb -0.15 -2.09 0.00 0.00 -0.40 0.00 0.00 41.96 39.32 1pqx s TYR 31 CO 0.05 -0.72 0.11 0.25 -1.57 0.00 0.00 175.55 173.68 1pqx n THR 32 N 4.69 0.00 -2.70 -0.71 -2.24 -1.26 -2.34 114.28 109.72 1pqx n THR 32 Ca -0.16 -0.39 -0.07 0.00 -2.27 0.00 0.00 64.05 61.16 1pqx n THR 32 Cb 0.47 1.06 0.11 0.00 -2.10 0.00 0.00 70.33 69.87 1pqx n THR 32 CO 0.00 0.00 0.00 1.17 -0.57 0.00 0.00 175.07 175.67 1pqx n LYS 33 N -0.55 1.18 -1.12 -0.78 4.81 -1.26 -5.01 118.16 115.42 1pqx n LYS 33 Ca 0.00 -1.94 0.12 0.00 -0.87 0.00 0.00 58.31 55.62 1pqx n LYS 33 Cb 0.02 -0.23 -0.05 0.00 0.02 0.00 0.00 35.03 34.79 1pqx n LYS 33 CO 0.00 0.00 0.00 0.28 1.17 0.00 0.00 177.40 178.85 1pqx n VAL 34 N -0.47 -0.07 0.00 3.15 0.31 -1.26 -5.07 118.33 114.92 1pqx n VAL 34 Ca -0.01 0.35 0.00 0.00 -0.01 0.00 0.00 64.34 64.67 1pqx n VAL 34 Cb 0.83 -0.67 0.00 0.00 -0.91 0.00 0.00 33.84 33.10 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 -4.19 0.00 0.03 4.52 2.03 -1.26 -5.00 116.55 112.67 1pqx n ASP 35 Ca -0.03 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.28 1pqx n ASP 35 Cb 0.60 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 41.00 1pqx n ASP 35 CO 0.00 0.00 0.00 -0.67 -1.92 0.00 0.00 177.20 174.61 1pqx n ASP 36 N 0.00 -0.51 0.21 1.67 2.03 -1.26 -4.93 116.55 113.76 1pqx n ASP 36 Ca 0.00 0.16 0.14 0.00 0.52 0.00 0.00 54.79 55.61 1pqx n ASP 36 Cb 0.00 0.73 0.56 0.00 -0.72 0.00 0.00 41.12 41.69 1pqx n ASP 36 CO 0.00 0.00 0.00 0.77 -1.92 0.00 0.00 177.20 176.05 1pqx h SER 37 N 0.00 0.00 -3.57 1.67 4.64 -2.04 -3.39 113.55 110.85 1pqx h SER 37 Ca 0.00 0.00 -0.52 0.00 -0.47 0.00 0.00 61.79 60.80 1pqx h SER 37 Cb 0.00 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 62.06 1pqx h SER 37 CO 0.00 0.00 0.05 0.00 -0.87 0.00 0.00 176.83 176.01 1pqx s GLN 38 N -4.23 4.07 0.27 4.77 -2.07 -1.26 -5.01 119.66 116.20 1pqx s GLN 38 Ca -0.03 0.68 -0.30 0.00 -1.82 0.00 0.00 55.36 53.89 1pqx s GLN 38 Cb 0.09 -2.71 -0.13 0.00 -1.09 0.00 0.00 33.01 29.17 1pqx s GLN 38 CO 0.29 0.32 1.35 -0.35 -1.32 0.00 0.00 175.29 175.58 1pqx n PRO 39 N 0.27 2.01 -0.35 9.60 -0.04 -1.26 -4.82 135.00 140.41 1pqx n PRO 39 Ca -0.00 0.71 0.25 0.00 -0.04 0.00 0.00 63.50 64.42 1pqx n PRO 39 Cb 0.52 -2.33 0.52 0.00 -0.04 0.00 0.00 33.50 32.16 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 3.67 2.24 -0.74 0.55 0.00 -1.95 1.29 119.26 124.33 1pqx h ALA 40 Ca -0.45 0.09 0.13 0.00 0.00 0.00 0.00 54.91 54.68 1pqx h ALA 40 Cb 1.28 0.07 -0.05 0.00 0.00 0.00 0.00 17.79 19.09 1pqx h ALA 40 CO 0.72 -0.72 0.49 0.74 0.00 0.00 0.00 179.25 180.48 1pqx h PHE 41 N 0.35 0.56 0.00 0.00 0.04 -1.94 0.25 116.94 116.21 1pqx h PHE 41 Ca 0.65 0.02 -0.03 0.00 2.80 0.00 0.00 57.97 61.41 1pqx h PHE 41 Cb 1.68 -0.18 -0.00 0.00 2.20 0.00 0.00 35.95 39.64 1pqx h PHE 41 CO -0.00 0.24 -0.13 0.82 -0.60 0.00 0.00 178.31 178.63 1pqx h ILE 42 N 0.50 0.30 -0.84 -0.55 1.08 0.13 -2.86 117.51 115.27 1pqx h ILE 42 Ca 0.35 -0.96 -0.03 0.00 -0.39 0.00 0.00 64.86 63.84 1pqx h ILE 42 Cb 0.68 1.76 -0.04 0.00 -3.07 0.00 0.00 36.82 36.15 1pqx h ILE 42 CO -0.12 0.13 0.42 0.78 -0.69 0.00 0.00 178.15 178.67 1pqx h ASN 43 N 0.00 1.08 -0.07 1.72 -0.26 -0.31 -2.47 115.58 115.26 1pqx h ASN 43 Ca -0.00 -0.12 0.03 0.00 -0.56 0.00 0.00 56.30 55.65 1pqx h ASN 43 Cb 0.75 -0.28 -0.04 0.00 -1.06 0.00 0.00 38.32 37.69 1pqx h ASN 43 CO 0.02 0.89 -0.14 -0.78 -1.06 0.00 0.00 177.43 176.36 1pqx h ASP 44 N 1.18 -0.43 -0.05 5.81 3.58 -1.46 -2.44 116.42 122.61 1pqx h ASP 44 Ca 0.29 0.07 0.02 0.00 0.42 0.00 0.00 57.03 57.84 1pqx h ASP 44 Cb 0.09 0.20 -0.06 0.00 1.72 0.00 0.00 39.33 41.28 1pqx h ASP 44 CO -0.04 -0.19 -0.51 0.40 -2.88 0.00 0.00 179.24 176.02 1pqx h ILE 45 N -0.20 0.00 -1.17 2.25 2.04 -1.51 0.49 117.51 119.41 1pqx h ILE 45 Ca 0.07 0.00 0.33 0.00 1.00 0.00 0.00 64.86 66.27 1pqx h ILE 45 Cb 0.31 0.00 -0.10 0.00 -0.74 0.00 0.00 36.82 36.29 1pqx h ILE 45 CO -0.19 0.00 0.77 -0.07 0.00 0.00 0.00 178.15 178.65 1pqx h LEU 46 N -0.60 0.31 0.00 1.44 3.38 -1.28 1.31 115.31 119.87 1pqx h LEU 46 Ca 0.02 0.08 0.00 0.00 0.09 0.00 0.00 57.88 58.07 1pqx h LEU 46 Cb 0.66 0.04 0.00 0.00 0.09 0.00 0.00 40.66 41.46 1pqx h LEU 46 CO -0.37 -0.01 -0.05 0.29 0.09 0.00 0.00 178.44 178.39 1pqx n LYS 47 N -4.56 0.24 -2.46 1.13 4.01 0.01 -4.73 118.16 111.81 1pqx n LYS 47 Ca 0.29 0.19 -0.43 0.00 -0.51 0.00 0.00 58.31 57.85 1pqx n LYS 47 Cb 1.12 -1.77 -0.02 0.00 -0.51 0.00 0.00 35.03 33.85 1pqx n LYS 47 CO 0.00 0.00 0.00 0.08 -1.11 0.00 0.00 177.40 176.37 1pqx s VAL 48 N -3.10 4.02 0.24 -0.18 1.01 0.45 -4.97 120.40 117.88 1pqx s VAL 48 Ca 0.11 1.03 -0.31 0.00 0.00 0.00 0.00 61.98 62.81 1pqx s VAL 48 Cb 0.13 -4.38 -0.14 0.00 0.00 0.00 0.00 36.38 31.99 1pqx s VAL 48 CO 0.60 -0.88 1.26 -0.62 0.00 0.00 0.00 175.10 175.46 1pqx n GLU 49 N 8.01 1.71 0.00 2.72 -0.58 -1.26 -1.87 120.64 129.37 1pqx n GLU 49 Ca 0.14 0.61 0.00 0.00 -0.42 0.00 0.00 57.16 57.49 1pqx n GLU 49 Cb 0.48 -2.16 0.00 0.00 -0.57 0.00 0.00 31.44 29.19 1pqx n GLU 49 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1pqx n GLY 50 N 1.79 0.44 0.18 0.62 0.00 -1.26 -4.94 105.19 102.02 1pqx n GLY 50 Ca 0.11 0.00 0.10 0.00 0.00 0.00 0.00 46.02 46.23 1pqx n GLY 50 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 1pqx h VAL 51 N 0.00 0.19 0.00 1.61 2.07 -1.60 -2.44 116.25 116.08 1pqx h VAL 51 Ca 0.00 -1.28 0.00 0.00 0.82 0.00 0.00 66.70 66.24 1pqx h VAL 51 Cb 0.00 1.99 0.00 0.00 -1.52 0.00 0.00 31.29 31.76 1pqx h VAL 51 CO 0.00 0.11 0.00 1.17 0.02 0.00 0.00 177.57 178.87 1pqx n LYS 52 N -3.04 0.00 -3.72 1.57 4.81 -1.15 -3.99 118.16 112.64 1pqx n LYS 52 Ca 0.02 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.46 1pqx n LYS 52 Cb 0.59 0.00 -0.00 0.00 0.02 0.00 0.00 35.03 35.64 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 0.00 -0.07 0.02 3.14 0.15 -1.15 -4.98 113.70 110.81 1pqx s SER 53 Ca 0.00 -0.26 -0.00 0.00 0.70 0.00 0.00 55.95 56.39 1pqx s SER 53 Cb 0.00 0.27 -0.02 0.00 -1.71 0.00 0.00 66.02 64.56 1pqx s SER 53 CO 0.00 -0.50 -0.03 -0.63 1.20 0.00 0.00 173.24 173.28 1pqx s ILE 54 N -2.54 0.10 -0.08 6.45 1.01 -0.99 -1.49 121.20 123.66 1pqx s ILE 54 Ca 0.16 -0.85 -0.03 0.00 0.00 0.00 0.00 60.65 59.93 1pqx s ILE 54 Cb 0.02 -0.25 0.04 0.00 0.01 0.00 0.00 42.46 42.29 1pqx s ILE 54 CO -0.01 -0.47 0.09 0.12 0.00 0.00 0.00 174.94 174.67 1pqx s PHE 55 N -1.37 0.04 -0.04 3.97 5.36 -0.32 -1.88 117.98 123.74 1pqx s PHE 55 Ca -0.15 0.18 -0.12 0.00 -0.96 0.00 0.00 56.93 55.88 1pqx s PHE 55 Cb -0.09 -0.49 -0.05 0.00 -0.34 0.00 0.00 43.02 42.05 1pqx s PHE 55 CO -0.01 -0.29 0.32 -1.58 -1.46 0.00 0.00 175.22 172.19 1pqx s HIS 56 N 2.19 3.68 -0.22 10.12 5.65 0.66 -0.53 115.29 136.85 1pqx s HIS 56 Ca 0.04 0.83 -0.27 0.00 0.25 0.00 0.00 55.06 55.91 1pqx s HIS 56 Cb -0.13 -2.17 0.11 0.00 -1.18 0.00 0.00 32.58 29.20 1pqx s HIS 56 CO -0.05 0.67 0.92 0.54 -0.65 0.00 0.00 174.74 176.17 1pqx s VAL 57 N -1.03 0.00 0.00 0.89 0.11 -0.97 -0.76 120.40 118.64 1pqx s VAL 57 Ca 0.21 0.00 0.00 0.00 -2.93 0.00 0.00 61.98 59.26 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 0.10 0.00 0.00 1.15 -3.33 0.00 0.00 175.10 173.02 1pqx n MET 58 N 1.72 0.00 -1.55 1.54 0.00 0.10 -1.47 117.12 117.46 1pqx n MET 58 Ca -0.13 0.00 -0.37 0.00 0.00 0.00 0.00 57.70 57.20 1pqx n MET 58 Cb 0.56 0.00 0.06 0.00 0.00 0.00 0.00 33.22 33.85 1pqx n MET 58 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 175.97 175.57 1pqx n ASP 59 N 0.78 7.62 -3.53 3.17 5.75 -1.26 -3.99 116.55 125.09 1pqx n ASP 59 Ca 0.00 -3.79 -0.08 0.00 -0.01 0.00 0.00 54.79 50.91 1pqx n ASP 59 Cb 0.00 -1.02 -0.02 0.00 -1.03 0.00 0.00 41.12 39.05 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 -3.87 -0.32 -0.03 2.11 -0.12 -0.54 -3.47 117.98 111.74 1pqx s PHE 60 Ca 0.59 0.17 0.04 0.00 -0.05 0.00 0.00 56.93 57.68 1pqx s PHE 60 Cb 0.48 0.55 -0.00 0.00 -0.63 0.00 0.00 43.02 43.41 1pqx s PHE 60 CO -0.17 -0.56 -0.14 0.42 -0.05 0.00 0.00 175.22 174.72 1pqx s ILE 61 N -3.12 1.13 -0.41 -4.49 1.01 -0.83 -2.28 121.20 112.21 1pqx s ILE 61 Ca 0.06 -0.56 -0.12 0.00 0.00 0.00 0.00 60.65 60.03 1pqx s ILE 61 Cb -0.01 -0.98 0.05 0.00 0.01 0.00 0.00 42.46 41.53 1pqx s ILE 61 CO -0.08 0.33 0.28 -0.44 0.00 0.00 0.00 174.94 175.03 1pqx s SER 62 N 0.06 5.86 -0.27 3.58 0.01 0.31 -0.15 113.70 123.11 1pqx s SER 62 Ca -0.02 -1.18 -0.10 0.00 1.31 0.00 0.00 55.95 55.95 1pqx s SER 62 Cb -0.10 -2.07 -0.04 0.00 0.21 0.00 0.00 66.02 64.02 1pqx s SER 62 CO 0.01 -0.49 0.15 -0.69 0.41 0.00 0.00 173.24 172.63 1pqx s VAL 63 N 1.56 5.01 -0.27 3.43 1.01 -0.94 -1.18 120.40 129.02 1pqx s VAL 63 Ca 0.03 0.07 -0.11 0.00 0.00 0.00 0.00 61.98 61.97 1pqx s VAL 63 Cb -0.21 -3.37 -0.05 0.00 0.00 0.00 0.00 36.38 32.75 1pqx s VAL 63 CO 0.06 0.28 0.17 -1.81 0.00 0.00 0.00 175.10 173.81 1pqx s ASP 64 N 1.67 5.93 0.34 3.32 1.11 -0.55 -1.89 116.67 126.60 1pqx s ASP 64 Ca 0.07 -0.02 0.07 0.00 0.18 0.00 0.00 52.55 52.85 1pqx s ASP 64 Cb -0.16 -2.10 -0.02 0.00 1.07 0.00 0.00 42.92 41.72 1pqx s ASP 64 CO 0.08 -0.03 0.41 -1.59 1.18 0.00 0.00 175.17 175.22 1pqx s LYS 65 N 1.66 2.96 -0.02 8.23 -2.85 0.63 -2.93 119.74 127.42 1pqx s LYS 65 Ca 0.07 -1.13 -0.27 0.00 -1.00 0.00 0.00 55.97 53.63 1pqx s LYS 65 Cb -0.16 -2.68 -0.03 0.00 -2.06 0.00 0.00 37.83 32.89 1pqx s LYS 65 CO 0.09 0.06 0.87 -1.21 0.10 0.00 0.00 175.35 175.26 1pqx s GLU 66 N -4.11 4.52 0.45 1.78 2.02 -0.92 -4.71 118.70 117.73 1pqx s GLU 66 Ca 0.44 1.21 0.22 0.00 0.02 0.00 0.00 54.97 56.85 1pqx s GLU 66 Cb -0.08 -3.45 1.20 0.00 0.10 0.00 0.00 34.13 31.90 1pqx s GLU 66 CO 0.29 0.02 1.87 -0.91 0.02 0.00 0.00 175.26 176.55 1pqx h ASN 67 N 6.69 0.28 -0.11 -0.19 2.35 -1.94 0.25 115.58 122.92 1pqx h ASN 67 Ca -0.41 0.03 -0.11 0.00 -0.55 0.00 0.00 56.30 55.26 1pqx h ASN 67 Cb 1.21 -0.02 -0.01 0.00 0.05 0.00 0.00 38.32 39.55 1pqx h ASN 67 CO 0.75 0.11 -0.27 -0.78 -1.65 0.00 0.00 177.43 175.59 1pqx h ASP 68 N 0.28 0.58 -3.40 5.81 1.82 -2.00 -3.44 116.42 116.06 1pqx h ASP 68 Ca 0.45 -0.21 -0.48 0.00 -0.39 0.00 0.00 57.03 56.40 1pqx h ASP 68 Cb 1.29 -0.16 0.04 0.00 0.68 0.00 0.00 39.33 41.19 1pqx h ASP 68 CO -0.13 0.83 0.08 0.00 -1.61 0.00 0.00 179.24 178.41 1pqx s ALA 69 N -4.47 3.45 0.24 -0.78 0.00 0.88 -5.10 121.76 115.97 1pqx s ALA 69 Ca -0.07 -0.70 0.09 0.00 0.00 0.00 0.00 51.96 51.27 1pqx s ALA 69 Cb 0.13 -2.48 -0.04 0.00 0.00 0.00 0.00 23.12 20.73 1pqx s ALA 69 CO 0.81 -0.50 0.03 1.21 0.00 0.00 0.00 175.76 177.31 1pqx s ASN 70 N -4.19 4.77 -0.03 0.00 3.84 -1.26 -4.70 114.94 113.37 1pqx s ASN 70 Ca 0.49 -0.51 -0.25 0.00 0.21 0.00 0.00 52.86 52.80 1pqx s ASN 70 Cb -0.10 -0.99 -0.20 0.00 -0.55 0.00 0.00 41.25 39.41 1pqx s ASN 70 CO 0.43 0.02 1.20 -0.50 -2.79 0.00 0.00 177.10 175.46 1pqx h TRP 71 N 2.02 0.10 -0.05 0.43 4.06 -1.98 -2.38 115.95 118.15 1pqx h TRP 71 Ca -0.46 -0.04 0.01 0.00 2.06 0.00 0.00 58.89 60.47 1pqx h TRP 71 Cb 1.24 -0.02 -0.00 0.00 -1.00 0.00 0.00 29.16 29.38 1pqx h TRP 71 CO 0.65 0.63 0.47 0.93 -3.56 0.00 0.00 178.44 177.56 1pqx h GLU 72 N -0.47 0.00 0.08 0.49 4.39 -1.98 1.86 114.58 118.95 1pqx h GLU 72 Ca 0.00 0.00 -0.28 0.00 0.34 0.00 0.00 59.36 59.42 1pqx h GLU 72 Cb 0.63 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.26 1pqx h GLU 72 CO 0.01 0.00 -1.50 1.15 -1.16 0.00 0.00 179.01 177.51 1pqx h THR 73 N 0.00 0.89 0.22 1.13 2.02 -1.94 -3.38 112.91 111.86 1pqx h THR 73 Ca 0.02 -2.31 -0.33 0.00 0.77 0.00 0.00 66.41 64.57 1pqx h THR 73 Cb 0.97 2.50 0.03 0.00 -1.74 0.00 0.00 68.15 69.91 1pqx h THR 73 CO -0.00 0.63 -1.48 0.58 0.37 0.00 0.00 175.52 175.62 1pqx h VAL 74 N -0.44 1.27 -0.18 3.16 2.07 -0.10 -3.38 116.25 118.65 1pqx h VAL 74 Ca -0.35 -2.75 0.04 0.00 0.82 0.00 0.00 66.70 64.47 1pqx h VAL 74 Cb 1.67 2.98 -0.07 0.00 -1.52 0.00 0.00 31.29 34.35 1pqx h VAL 74 CO -0.02 0.83 -0.45 0.25 0.02 0.00 0.00 177.57 178.19 1pqx h LEU 75 N 0.13 -1.44 -1.37 2.57 6.46 0.25 -0.07 115.31 121.84 1pqx h LEU 75 Ca -0.25 0.19 0.41 0.00 -0.12 0.00 0.00 57.88 58.11 1pqx h LEU 75 Cb 2.13 0.59 -0.13 0.00 -0.73 0.00 0.00 40.66 42.52 1pqx h LEU 75 CO 0.25 -0.43 0.81 -0.65 -0.62 0.00 0.00 178.44 177.79 1pqx h PRO 76 N -0.49 0.13 0.24 5.25 0.10 -1.73 0.48 132.00 135.97 1pqx h PRO 76 Ca 0.08 -0.01 -0.34 0.00 0.10 0.00 0.00 66.00 65.83 1pqx h PRO 76 Cb 0.63 -0.03 0.03 0.00 0.10 0.00 0.00 31.00 31.74 1pqx h PRO 76 CO -0.44 0.08 -1.54 0.87 0.10 0.00 0.00 178.00 177.07 1pqx h LYS 77 N 0.13 0.50 0.32 1.05 1.57 -1.39 -3.31 116.57 115.44 1pqx h LYS 77 Ca 0.79 -0.86 -0.01 0.00 -1.87 0.00 0.00 60.65 58.70 1pqx h LYS 77 Cb 2.39 0.32 -0.00 0.00 0.08 0.00 0.00 32.23 35.02 1pqx h LYS 77 CO -0.42 1.41 -0.17 0.28 -0.57 0.00 0.00 179.45 179.98 1pqx h VAL 78 N 0.12 0.64 -0.91 0.50 2.07 0.16 -2.66 116.25 116.18 1pqx h VAL 78 Ca -0.28 0.00 0.20 0.00 0.82 0.00 0.00 66.70 67.44 1pqx h VAL 78 Cb 2.14 0.64 -0.07 0.00 -1.52 0.00 0.00 31.29 32.49 1pqx h VAL 78 CO 0.25 0.00 0.60 -0.08 0.02 0.00 0.00 177.57 178.36 1pqx h GLU 79 N -0.46 0.43 -0.96 1.57 4.81 -1.15 0.56 114.58 119.37 1pqx h GLU 79 Ca -0.04 -0.03 0.26 0.00 -0.13 0.00 0.00 59.36 59.42 1pqx h GLU 79 Cb 0.36 -0.10 -0.06 0.00 0.63 0.00 0.00 28.75 29.59 1pqx h GLU 79 CO 0.05 0.28 0.66 0.00 -0.73 0.00 0.00 179.01 179.28 1pqx h ALA 80 N 1.61 2.59 0.84 2.92 0.00 -1.55 -0.88 119.26 124.78 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 1.14 0.04 0.01 0.00 0.00 0.00 0.00 17.79 18.97 1pqx h ALA 80 CO -0.19 -0.90 -0.40 0.28 0.00 0.00 0.00 179.25 178.04 1pqx h VAL 81 N 0.19 0.16 -0.05 0.00 2.07 -0.97 -2.25 116.25 115.40 1pqx h VAL 81 Ca 0.49 -0.03 0.00 0.00 0.82 0.00 0.00 66.70 67.98 1pqx h VAL 81 Cb 1.60 0.17 0.00 0.00 -1.52 0.00 0.00 31.29 31.54 1pqx h VAL 81 CO -0.11 0.00 0.00 0.49 0.02 0.00 0.00 177.57 177.97 1pqx n PHE 82 N -5.56 0.06 -2.89 1.57 3.01 -0.78 -4.33 117.46 108.54 1pqx n PHE 82 Ca -0.15 -0.03 -0.03 0.00 1.01 0.00 0.00 57.45 58.25 1pqx n PHE 82 Cb 0.45 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 39.92 1pqx n PHE 82 CO 0.00 0.00 0.00 -2.00 1.01 0.00 0.00 176.76 175.77 1pqx s GLU 83 N -1.94 1.01 -0.29 -1.08 -6.30 -0.41 -4.99 118.70 104.70 1pqx s GLU 83 Ca 0.12 -0.86 -0.06 0.00 -2.50 0.00 0.00 54.97 51.67 1pqx s GLU 83 Cb 0.06 -0.02 -0.19 0.00 0.00 0.00 0.00 34.13 33.98 1pqx s GLU 83 CO 0.09 -1.29 2.97 1.28 0.02 0.00 0.00 175.26 178.33 1pqx n LEU 84 N 3.34 4.94 0.00 2.70 4.77 -0.88 -4.25 117.00 127.62 1pqx n LEU 84 Ca 0.16 -2.93 0.10 0.00 -0.03 0.00 0.00 56.01 53.30 1pqx n LEU 84 Cb 0.56 -1.21 -0.02 0.00 -2.33 0.00 0.00 43.42 40.42 1pqx n LEU 84 CO -0.01 1.35 -0.13 -0.62 -1.33 0.00 0.00 177.39 176.65 1pqx n GLU 85 N 2.86 -1.42 0.05 3.23 4.71 -1.26 -4.13 120.64 124.68 1pqx n GLU 85 Ca 0.42 0.94 -0.07 0.00 -0.01 0.00 0.00 57.16 58.43 1pqx n GLU 85 Cb 0.63 -1.74 0.08 0.00 -1.01 0.00 0.00 31.44 29.41 1pqx n GLU 85 CO 0.00 0.00 0.00 1.25 0.09 0.00 0.00 177.13 178.47 1pqx h HIS 86 N -0.65 0.47 -2.99 -0.32 2.76 -2.03 -3.40 115.15 108.99 1pqx h HIS 86 Ca 0.01 -0.18 -0.61 0.00 -2.20 0.00 0.00 60.37 57.39 1pqx h HIS 86 Cb 0.64 -0.08 -0.13 0.00 1.55 0.00 0.00 27.41 29.39 1pqx h HIS 86 CO 0.00 0.88 0.57 -1.58 -1.30 0.00 0.00 177.93 176.51 1pqx s HIS 87 N -3.80 2.74 0.90 5.26 5.04 -1.26 -5.03 115.29 119.13 1pqx s HIS 87 Ca -0.05 -0.19 -0.10 0.00 -1.54 0.00 0.00 55.06 53.17 1pqx s HIS 87 Cb 0.11 -4.16 0.14 0.00 0.04 0.00 0.00 32.58 28.71 1pqx s HIS 87 CO 0.82 -1.47 1.14 -1.58 -2.34 0.00 0.00 174.74 171.30 1pqx s HIS 88 N 4.05 1.75 0.00 3.88 2.46 -1.26 -4.98 115.29 121.18 1pqx s HIS 88 Ca 0.28 1.75 0.00 0.00 0.47 0.00 0.00 55.06 57.55 1pqx s HIS 88 Cb -0.14 -3.30 0.00 0.00 -0.13 0.00 0.00 32.58 29.02 1pqx s HIS 88 CO 0.16 -2.69 0.11 1.58 -2.47 0.00 0.00 174.74 171.42 1pqx n HIS 89 N -4.15 0.00 -0.51 3.88 -0.00 -1.26 -4.97 115.22 108.21 1pqx n HIS 89 Ca 0.11 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.29 1pqx n HIS 89 Cb 0.52 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 30.39 1pqx n HIS 89 CO 0.00 0.00 0.00 -2.39 0.46 0.00 0.00 176.34 174.41 1pqx n HIS 90 N -0.36 -0.05 -0.73 1.57 1.44 -1.26 -5.29 115.22 110.53 1pqx n HIS 90 Ca 0.00 0.00 0.00 0.00 -2.01 0.00 0.00 57.72 55.71 1pqx n HIS 90 Cb 0.00 0.02 0.00 0.00 0.12 0.00 0.00 29.99 30.13 1pqx n HIS 90 CO 0.00 0.00 0.00 -2.39 -2.81 0.00 0.00 176.34 171.14