#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pqz s GLN 2 N 0.00 0.10 -0.12 0.38 0.74 -1.26 -4.66 119.66 114.83 1pqz s GLN 2 Ca 0.00 -0.01 -0.04 0.00 0.05 0.00 0.00 55.36 55.37 1pqz s GLN 2 Cb 0.00 0.02 -0.03 0.00 1.10 0.00 0.00 33.01 34.09 1pqz s GLN 2 CO 0.00 -0.15 0.01 0.15 -0.55 0.00 0.00 175.29 174.76 1pqz s LYS 3 N 2.25 3.32 0.26 1.67 1.02 -0.74 -4.96 119.74 122.56 1pqz s LYS 3 Ca 0.19 -0.40 -0.30 0.00 0.02 0.00 0.00 55.97 55.49 1pqz s LYS 3 Cb 0.03 -2.92 -0.09 0.00 -0.52 0.00 0.00 37.83 34.33 1pqz s LYS 3 CO -0.18 0.55 1.00 0.95 -0.92 0.00 0.00 175.35 176.75 1pqz s THR 4 N -0.44 3.87 0.56 2.17 -4.23 -1.26 -2.79 115.64 113.51 1pqz s THR 4 Ca 0.08 1.86 -0.18 0.00 -1.18 0.00 0.00 61.69 62.27 1pqz s THR 4 Cb -0.12 -4.18 -0.05 0.00 1.34 0.00 0.00 72.50 69.49 1pqz s THR 4 CO 0.02 0.43 1.10 -2.16 -0.54 0.00 0.00 174.62 173.47 1pqz s PRO 5 N -1.33 3.35 -0.17 3.99 0.04 -1.26 -4.56 135.00 135.07 1pqz s PRO 5 Ca 0.43 1.48 -0.07 0.00 0.04 0.00 0.00 61.00 62.87 1pqz s PRO 5 Cb -0.28 -2.02 -0.04 0.00 0.04 0.00 0.00 34.50 32.20 1pqz s PRO 5 CO 0.35 -0.82 0.09 -1.14 0.04 0.00 0.00 177.00 175.51 1pqz s GLN 6 N -3.49 3.86 -0.15 4.56 0.74 -0.20 -4.92 119.66 120.06 1pqz s GLN 6 Ca 0.70 -0.28 0.02 0.00 0.05 0.00 0.00 55.36 55.84 1pqz s GLN 6 Cb -0.21 -3.22 0.01 0.00 1.10 0.00 0.00 33.01 30.69 1pqz s GLN 6 CO 0.29 0.40 -0.20 0.42 -0.55 0.00 0.00 175.29 175.65 1pqz s ILE 7 N 0.03 1.94 -0.07 -2.34 1.01 -1.26 -0.77 121.20 119.73 1pqz s ILE 7 Ca 0.07 -0.89 0.04 0.00 0.00 0.00 0.00 60.65 59.87 1pqz s ILE 7 Cb -0.12 -1.74 0.00 0.00 0.01 0.00 0.00 42.46 40.62 1pqz s ILE 7 CO 0.00 0.52 -0.20 -1.10 0.00 0.00 0.00 174.94 174.17 1pqz s GLN 8 N 1.03 2.40 -0.11 2.79 -0.21 -0.38 -4.97 119.66 120.21 1pqz s GLN 8 Ca -0.03 -0.71 0.03 0.00 0.02 0.00 0.00 55.36 54.68 1pqz s GLN 8 Cb -0.14 -1.91 0.00 0.00 1.00 0.00 0.00 33.01 31.96 1pqz s GLN 8 CO -0.06 0.18 -0.23 0.08 -2.12 0.00 0.00 175.29 173.14 1pqz s VAL 9 N 0.30 2.06 0.01 1.09 1.01 -1.26 -0.75 120.40 122.86 1pqz s VAL 9 Ca -0.13 -1.01 -0.28 0.00 0.00 0.00 0.00 61.98 60.57 1pqz s VAL 9 Cb -0.16 -1.79 0.09 0.00 0.00 0.00 0.00 36.38 34.52 1pqz s VAL 9 CO 0.06 0.56 0.78 -0.72 0.00 0.00 0.00 175.10 175.77 1pqz s TYR 10 N 0.50 -0.47 0.38 5.22 1.13 -0.71 -4.57 117.35 118.83 1pqz s TYR 10 Ca -0.15 0.50 0.00 0.00 -1.41 0.00 0.00 57.07 56.01 1pqz s TYR 10 Cb -0.17 0.50 -0.03 0.00 -1.10 0.00 0.00 41.96 41.17 1pqz s TYR 10 CO 0.05 -0.61 0.60 -1.54 -2.51 0.00 0.00 175.55 171.54 1pqz s SER 11 N -2.08 6.18 0.02 -0.18 1.04 -1.26 0.19 113.70 117.61 1pqz s SER 11 Ca -0.00 0.45 -0.25 0.00 0.48 0.00 0.00 55.95 56.63 1pqz s SER 11 Cb -0.01 -1.93 -0.18 0.00 0.10 0.00 0.00 66.02 64.00 1pqz s SER 11 CO -0.05 -0.41 1.41 -0.09 0.98 0.00 0.00 173.24 175.08 1pqz h ARG 12 N 0.63 0.03 -6.76 4.02 2.43 -1.13 -3.44 114.38 110.15 1pqz h ARG 12 Ca -0.49 -0.01 -0.68 0.00 -0.81 0.00 0.00 59.98 57.99 1pqz h ARG 12 Cb 1.23 -0.00 -0.20 0.00 -0.42 0.00 0.00 29.97 30.58 1pqz h ARG 12 CO 0.60 0.36 -0.82 -1.01 -1.51 0.00 0.00 179.97 177.59 1pqz s HIS 13 N -4.83 2.48 0.10 2.20 3.76 -1.26 -5.05 115.29 112.69 1pqz s HIS 13 Ca -0.15 -0.29 -0.36 0.00 -0.15 0.00 0.00 55.06 54.11 1pqz s HIS 13 Cb 0.03 -1.33 -0.17 0.00 1.11 0.00 0.00 32.58 32.22 1pqz s HIS 13 CO 0.67 0.36 1.27 -0.35 -0.85 0.00 0.00 174.74 175.85 1pqz n PRO 14 N 0.88 1.07 -1.77 8.40 -0.04 -1.26 -4.77 135.00 137.51 1pqz n PRO 14 Ca -0.16 0.39 -0.42 0.00 -0.04 0.00 0.00 63.50 63.26 1pqz n PRO 14 Cb 0.53 -1.98 -0.03 0.00 -0.04 0.00 0.00 33.50 31.98 1pqz n PRO 14 CO 0.00 0.00 0.00 -1.25 -0.04 0.00 0.00 175.50 174.21 1pqz s PRO 15 N 0.23 4.06 -0.23 0.54 0.04 -1.26 -5.00 135.00 133.38 1pqz s PRO 15 Ca 0.82 2.42 0.01 0.00 0.04 0.00 0.00 61.00 64.29 1pqz s PRO 15 Cb -0.95 -4.13 0.04 0.00 0.04 0.00 0.00 34.50 29.50 1pqz s PRO 15 CO 0.49 -1.03 -0.13 -2.00 0.04 0.00 0.00 177.00 174.36 1pqz s GLU 16 N 4.51 2.62 -0.11 4.56 2.12 -1.26 -5.08 118.70 126.07 1pqz s GLU 16 Ca 0.85 -1.09 -0.38 0.00 0.36 0.00 0.00 54.97 54.70 1pqz s GLU 16 Cb -0.39 -2.80 -0.16 0.00 0.26 0.00 0.00 34.13 31.05 1pqz s GLU 16 CO 0.38 -0.41 1.57 0.09 -0.54 0.00 0.00 175.26 176.35 1pqz n ASN 17 N 4.55 2.10 0.00 -1.70 3.02 -1.26 -0.89 115.26 121.07 1pqz n ASN 17 Ca -0.17 1.09 0.00 0.00 -0.03 0.00 0.00 54.58 55.47 1pqz n ASN 17 Cb 0.46 -1.17 0.00 0.00 -0.61 0.00 0.00 39.78 38.46 1pqz n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1pqz n GLY 18 N 3.46 3.37 3.82 7.41 0.00 0.11 -4.97 105.19 118.40 1pqz n GLY 18 Ca 0.23 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.87 1pqz n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1pqz s LYS 19 N -0.76 3.90 0.76 1.61 2.20 -0.07 -4.90 119.74 122.48 1pqz s LYS 19 Ca 0.00 0.28 -0.15 0.00 -0.36 0.00 0.00 55.97 55.74 1pqz s LYS 19 Cb 0.00 -3.25 0.05 0.00 -1.51 0.00 0.00 37.83 33.12 1pqz s LYS 19 CO 0.00 0.62 1.17 -2.30 -0.36 0.00 0.00 175.35 174.49 1pqz n PRO 20 N 2.16 0.43 -1.07 4.03 -0.02 -1.26 -3.68 135.00 135.59 1pqz n PRO 20 Ca -0.14 0.22 0.00 0.00 -2.02 0.00 0.00 63.50 61.55 1pqz n PRO 20 Cb 0.53 -2.42 0.00 0.00 -0.02 0.00 0.00 33.50 31.59 1pqz n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 1pqz n ASN 21 N -2.69 0.00 -3.74 2.55 2.85 0.12 -4.93 115.26 109.41 1pqz n ASN 21 Ca 0.14 -0.86 -0.17 0.00 -0.11 0.00 0.00 54.58 53.58 1pqz n ASN 21 Cb 0.50 0.00 -0.17 0.00 1.24 0.00 0.00 39.78 41.35 1pqz n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1pqz s ILE 22 N -2.76 -0.06 -0.13 -1.44 1.01 -1.26 -1.73 121.20 114.83 1pqz s ILE 22 Ca 0.00 0.27 -0.07 0.00 0.00 0.00 0.00 60.65 60.85 1pqz s ILE 22 Cb 0.00 -0.11 -0.04 0.00 0.01 0.00 0.00 42.46 42.32 1pqz s ILE 22 CO 0.00 0.12 0.14 -0.22 0.00 0.00 0.00 174.94 174.98 1pqz s LEU 23 N 1.40 4.35 0.05 2.97 2.96 -0.33 -0.43 118.68 129.64 1pqz s LEU 23 Ca -0.05 0.43 0.08 0.00 -0.22 0.00 0.00 54.13 54.38 1pqz s LEU 23 Cb -0.13 -2.07 -0.03 0.00 0.50 0.00 0.00 46.19 44.47 1pqz s LEU 23 CO -0.03 0.38 -0.24 0.20 -1.32 0.00 0.00 176.35 175.35 1pqz s ASN 24 N -0.87 2.86 -0.32 3.68 0.01 0.13 -1.79 114.94 118.63 1pqz s ASN 24 Ca 0.14 -0.57 0.00 0.00 -0.71 0.00 0.00 52.86 51.72 1pqz s ASN 24 Cb -0.12 -0.24 0.10 0.00 0.41 0.00 0.00 41.25 41.40 1pqz s ASN 24 CO 0.03 0.21 0.09 0.00 -1.51 0.00 0.00 177.10 175.92 1pqz s TYR 26 N 1.42 3.22 -0.23 0.00 5.04 0.07 -1.69 117.35 125.19 1pqz s TYR 26 Ca 0.10 -0.26 -0.05 0.00 -2.44 0.00 0.00 57.07 54.42 1pqz s TYR 26 Cb -0.18 -2.56 -0.02 0.00 0.35 0.00 0.00 41.96 39.56 1pqz s TYR 26 CO -0.21 -0.44 -0.00 0.08 -1.34 0.00 0.00 175.55 173.64 1pqz s VAL 27 N 1.79 3.70 0.37 3.14 1.01 -0.77 -1.24 120.40 128.40 1pqz s VAL 27 Ca 0.07 -0.38 0.04 0.00 0.00 0.00 0.00 61.98 61.71 1pqz s VAL 27 Cb -0.18 -2.70 -0.01 0.00 0.00 0.00 0.00 36.38 33.49 1pqz s VAL 27 CO 0.11 0.40 0.13 0.35 0.00 0.00 0.00 175.10 176.09 1pqz n THR 28 N 4.82 0.00 -3.52 3.92 -2.24 0.05 -0.78 114.28 116.54 1pqz n THR 28 Ca -0.17 -2.15 -0.24 0.00 -2.27 0.00 0.00 64.05 59.21 1pqz n THR 28 Cb 0.51 0.77 -0.02 0.00 -2.10 0.00 0.00 70.33 69.49 1pqz n THR 28 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1pqz n GLN 29 N -0.83 -2.67 -3.82 -0.78 6.02 -0.67 -1.03 117.38 113.60 1pqz n GLN 29 Ca -0.05 0.31 -0.22 0.00 -0.01 0.00 0.00 57.00 57.02 1pqz n GLN 29 Cb 0.55 -4.95 -0.05 0.00 1.02 0.00 0.00 30.24 26.82 1pqz n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.01 0.00 0.00 177.06 175.46 1pqz s PHE 30 N -2.85 2.71 -0.29 1.08 -0.71 -0.91 -4.45 117.98 112.56 1pqz s PHE 30 Ca 0.44 -0.47 -0.19 0.00 -1.04 0.00 0.00 56.93 55.68 1pqz s PHE 30 Cb -0.25 -1.98 0.16 0.00 -1.21 0.00 0.00 43.02 39.74 1pqz s PHE 30 CO 0.54 0.07 1.11 -1.58 -1.34 0.00 0.00 175.22 174.02 1pqz s HIS 31 N -2.47 -0.38 1.14 3.49 2.46 -1.12 0.06 115.29 118.46 1pqz s HIS 31 Ca 0.44 0.79 -0.13 0.00 0.47 0.00 0.00 55.06 56.64 1pqz s HIS 31 Cb -0.02 0.29 0.27 0.00 -0.13 0.00 0.00 32.58 32.99 1pqz s HIS 31 CO 0.26 -0.19 1.04 -2.14 -2.47 0.00 0.00 174.74 171.24 1pqz s PRO 32 N 0.93 -0.71 0.34 2.88 0.02 -1.26 -1.78 135.00 135.41 1pqz s PRO 32 Ca -0.05 0.88 0.07 0.00 0.02 0.00 0.00 61.00 61.92 1pqz s PRO 32 Cb -0.04 -1.58 0.60 0.00 0.02 0.00 0.00 34.50 33.51 1pqz s PRO 32 CO -0.12 -3.59 1.81 -1.00 -0.33 0.00 0.00 177.00 173.76 1pqz h PRO 33 N -2.53 0.27 -6.83 5.54 0.13 -1.99 -3.44 132.00 123.15 1pqz h PRO 33 Ca -0.60 -0.09 -0.53 0.00 -0.87 0.00 0.00 66.00 63.91 1pqz h PRO 33 Cb 1.33 -0.02 0.09 0.00 0.13 0.00 0.00 31.00 32.52 1pqz h PRO 33 CO 0.50 0.51 0.88 -1.58 -0.23 0.00 0.00 178.00 178.08 1pqz s HIS 34 N -4.47 2.70 -0.14 1.56 2.46 -1.26 -4.97 115.29 111.18 1pqz s HIS 34 Ca -0.05 0.82 -0.30 0.00 0.47 0.00 0.00 55.06 56.00 1pqz s HIS 34 Cb 0.14 -4.08 0.12 0.00 -0.13 0.00 0.00 32.58 28.63 1pqz s HIS 34 CO 0.76 -3.57 0.95 -1.50 -2.47 0.00 0.00 174.74 168.90 1pqz s ILE 35 N -0.18 0.00 -0.15 0.89 2.07 -1.26 -4.69 121.20 117.88 1pqz s ILE 35 Ca 0.62 0.00 0.02 0.00 -1.41 0.00 0.00 60.65 59.88 1pqz s ILE 35 Cb -0.48 -1.00 0.01 0.00 0.13 0.00 0.00 42.46 41.12 1pqz s ILE 35 CO 0.51 0.00 -0.22 -0.70 -1.91 0.00 0.00 174.94 172.62 1pqz s GLU 36 N -1.17 3.02 -0.05 3.50 2.12 -0.18 -5.00 118.70 120.93 1pqz s GLU 36 Ca -0.03 -0.85 0.05 0.00 0.36 0.00 0.00 54.97 54.50 1pqz s GLU 36 Cb -0.00 -2.46 -0.00 0.00 0.26 0.00 0.00 34.13 31.92 1pqz s GLU 36 CO 0.03 -0.05 -0.20 0.42 -0.54 0.00 0.00 175.26 174.92 1pqz s ILE 37 N 0.89 1.68 0.01 -3.70 1.01 -1.26 -0.16 121.20 119.66 1pqz s ILE 37 Ca -0.05 -0.85 0.01 0.00 0.00 0.00 0.00 60.65 59.76 1pqz s ILE 37 Cb -0.15 -1.43 -0.01 0.00 0.01 0.00 0.00 42.46 40.88 1pqz s ILE 37 CO -0.04 0.47 -0.04 -1.10 0.00 0.00 0.00 174.94 174.23 1pqz s GLN 38 N 0.02 0.33 0.04 2.79 -0.21 -0.39 -5.01 119.66 117.23 1pqz s GLN 38 Ca -0.05 -0.31 0.03 0.00 0.02 0.00 0.00 55.36 55.05 1pqz s GLN 38 Cb -0.13 -0.23 -0.04 0.00 1.00 0.00 0.00 33.01 33.62 1pqz s GLN 38 CO 0.03 0.05 -0.01 -1.64 -2.12 0.00 0.00 175.29 171.61 1pqz s MET 39 N -0.54 2.66 0.07 2.91 -1.94 -1.26 -0.25 119.30 120.94 1pqz s MET 39 Ca -0.03 -0.72 0.06 0.00 -1.71 0.00 0.00 55.69 53.28 1pqz s MET 39 Cb -0.04 -2.60 -0.03 0.00 2.01 0.00 0.00 34.83 34.18 1pqz s MET 39 CO -0.00 0.58 -0.15 -0.51 -0.01 0.00 0.00 175.02 174.93 1pqz s LEU 40 N -1.88 2.25 -0.18 -0.03 1.43 0.10 -1.47 118.68 118.91 1pqz s LEU 40 Ca 0.22 -0.59 -0.00 0.00 -1.03 0.00 0.00 54.13 52.73 1pqz s LEU 40 Cb -0.12 -0.61 0.04 0.00 0.03 0.00 0.00 46.19 45.54 1pqz s LEU 40 CO 0.14 -0.02 -0.06 -0.75 0.23 0.00 0.00 176.35 175.89 1pqz s LYS 41 N -1.62 1.50 -1.30 1.70 2.20 0.49 -1.28 119.74 121.43 1pqz s LYS 41 Ca 0.00 -0.61 -0.02 0.00 -0.36 0.00 0.00 55.97 54.99 1pqz s LYS 41 Cb -0.09 -2.13 0.01 0.00 -1.51 0.00 0.00 37.83 34.10 1pqz s LYS 41 CO 0.02 -0.46 0.83 0.09 -0.36 0.00 0.00 175.35 175.47 1pqz n ASN 42 N 4.83 -1.95 0.00 1.43 5.03 0.13 -1.46 115.26 123.27 1pqz n ASN 42 Ca -0.12 -0.75 0.00 0.00 0.87 0.00 0.00 54.58 54.58 1pqz n ASN 42 Cb 0.47 -4.38 0.00 0.00 -1.02 0.00 0.00 39.78 34.85 1pqz n ASN 42 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 1pqz n GLY 43 N -1.49 0.57 3.44 7.41 0.00 -1.26 -4.99 105.19 108.88 1pqz n GLY 43 Ca -0.25 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.44 1pqz n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1pqz s LYS 44 N -0.44 2.40 0.25 1.61 2.20 -0.54 -5.06 119.74 120.16 1pqz s LYS 44 Ca 0.00 -0.76 -0.31 0.00 -0.36 0.00 0.00 55.97 54.54 1pqz s LYS 44 Cb 0.00 -2.30 -0.13 0.00 -1.51 0.00 0.00 37.83 33.89 1pqz s LYS 44 CO 0.00 0.61 1.46 1.17 -0.36 0.00 0.00 175.35 178.22 1pqz n LYS 45 N 2.29 2.19 -3.19 4.03 4.81 -1.26 -0.38 118.16 126.65 1pqz n LYS 45 Ca -0.17 0.78 -0.40 0.00 -0.87 0.00 0.00 58.31 57.65 1pqz n LYS 45 Cb 0.52 -2.47 -0.07 0.00 0.02 0.00 0.00 35.03 33.03 1pqz n LYS 45 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 1pqz s ILE 46 N -0.00 5.05 0.05 3.15 1.01 -0.54 -4.81 121.20 125.10 1pqz s ILE 46 Ca 0.68 1.00 -0.24 0.00 0.00 0.00 0.00 60.65 62.09 1pqz s ILE 46 Cb -0.61 -3.87 -0.16 0.00 0.01 0.00 0.00 42.46 37.82 1pqz s ILE 46 CO 0.49 0.09 1.56 1.55 0.00 0.00 0.00 174.94 178.63 1pqz h PRO 47 N 7.80 0.05 -3.99 2.79 0.13 -1.93 -3.40 132.00 133.45 1pqz h PRO 47 Ca -0.30 -0.01 -0.77 0.00 -0.87 0.00 0.00 66.00 64.05 1pqz h PRO 47 Cb 1.14 -0.01 -0.25 0.00 0.13 0.00 0.00 31.00 32.01 1pqz h PRO 47 CO 0.74 0.22 0.41 0.15 -0.23 0.00 0.00 178.00 179.30 1pqz s LYS 48 N -5.43 3.83 -0.17 0.86 -0.14 -1.26 -5.00 119.74 112.44 1pqz s LYS 48 Ca -0.14 -2.61 0.00 0.00 -1.36 0.00 0.00 55.97 51.86 1pqz s LYS 48 Cb 0.05 -4.59 0.00 0.00 -1.68 0.00 0.00 37.83 31.61 1pqz s LYS 48 CO 0.67 -1.38 -0.16 0.08 -0.76 0.00 0.00 175.35 173.80 1pqz s VAL 49 N 0.19 2.54 0.08 3.17 1.01 -1.26 -4.67 120.40 121.46 1pqz s VAL 49 Ca 0.26 -0.80 -0.15 0.00 0.00 0.00 0.00 61.98 61.29 1pqz s VAL 49 Cb -0.09 -2.08 -0.06 0.00 0.00 0.00 0.00 36.38 34.15 1pqz s VAL 49 CO -0.08 0.51 0.49 -1.61 0.00 0.00 0.00 175.10 174.41 1pqz s GLU 50 N 1.00 3.97 -0.02 2.72 2.02 0.21 -4.89 118.70 123.71 1pqz s GLU 50 Ca -0.02 0.46 0.08 0.00 0.02 0.00 0.00 54.97 55.51 1pqz s GLU 50 Cb -0.15 -3.08 -0.02 0.00 0.10 0.00 0.00 34.13 30.98 1pqz s GLU 50 CO -0.04 0.58 -0.26 -1.64 0.02 0.00 0.00 175.26 173.93 1pqz s MET 51 N -1.54 2.10 0.68 1.61 -1.94 -1.26 -0.00 119.30 118.95 1pqz s MET 51 Ca 0.31 -0.93 -0.06 0.00 -1.71 0.00 0.00 55.69 53.30 1pqz s MET 51 Cb -0.16 -2.05 0.15 0.00 2.01 0.00 0.00 34.83 34.78 1pqz s MET 51 CO 0.17 0.56 0.93 -1.13 -0.01 0.00 0.00 175.02 175.54 1pqz n SER 52 N 2.39 0.64 -4.77 3.03 3.41 0.27 -5.00 113.62 113.58 1pqz n SER 52 Ca -0.16 -1.69 -0.31 0.00 -0.26 0.00 0.00 58.87 56.46 1pqz n SER 52 Cb 0.51 -0.66 0.09 0.00 -0.26 0.00 0.00 64.21 63.90 1pqz n SER 52 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 1pqz s ASP 53 N -4.59 4.44 -0.19 4.04 1.01 -1.26 -4.72 116.67 115.40 1pqz s ASP 53 Ca 0.57 1.65 -0.07 0.00 0.71 0.00 0.00 52.55 55.42 1pqz s ASP 53 Cb -0.02 -2.39 -0.04 0.00 1.01 0.00 0.00 42.92 41.48 1pqz s ASP 53 CO 0.39 -2.05 0.05 -0.32 0.21 0.00 0.00 175.17 173.44 1pqz s MET 54 N -4.97 3.86 0.02 8.23 -2.45 -1.26 -4.56 119.30 118.17 1pqz s MET 54 Ca 0.61 -0.40 0.00 0.00 -1.25 0.00 0.00 55.69 54.65 1pqz s MET 54 Cb -0.16 -3.18 -0.00 0.00 1.25 0.00 0.00 34.83 32.74 1pqz s MET 54 CO 0.56 0.18 0.00 0.45 1.05 0.00 0.00 175.02 177.26 1pqz n SER 55 N 3.79 1.37 -3.89 1.11 2.88 -0.98 -4.97 113.62 112.94 1pqz n SER 55 Ca -0.17 -1.11 -0.11 0.00 -1.33 0.00 0.00 58.87 56.16 1pqz n SER 55 Cb 0.52 0.04 -0.11 0.00 -0.75 0.00 0.00 64.21 63.91 1pqz n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 1pqz s PHE 56 N -1.41 0.05 0.82 0.66 -0.12 -1.26 -1.79 117.98 114.93 1pqz s PHE 56 Ca 0.01 -0.11 -0.11 0.00 -0.05 0.00 0.00 56.93 56.66 1pqz s PHE 56 Cb 0.00 -0.06 0.11 0.00 -0.63 0.00 0.00 43.02 42.44 1pqz s PHE 56 CO 0.00 -0.20 1.17 -1.12 -0.05 0.00 0.00 175.22 175.02 1pqz s SER 57 N -1.02 4.22 0.51 1.98 0.01 0.81 -4.87 113.70 115.34 1pqz s SER 57 Ca -0.11 0.55 0.22 0.00 1.31 0.00 0.00 55.95 57.92 1pqz s SER 57 Cb -0.06 -0.95 1.31 0.00 0.21 0.00 0.00 66.02 66.52 1pqz s SER 57 CO 0.01 -2.04 2.00 0.11 0.41 0.00 0.00 173.24 173.72 1pqz h LYS 58 N -1.09 0.09 -0.72 12.44 1.57 -2.02 0.71 116.57 127.56 1pqz h LYS 58 Ca -0.45 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.33 1pqz h LYS 58 Cb 1.30 -0.02 0.00 0.00 0.08 0.00 0.00 32.23 33.59 1pqz h LYS 58 CO 0.57 0.06 0.00 -0.40 -0.57 0.00 0.00 179.45 179.11 1pqz n ASP 59 N -4.41 1.31 0.00 0.86 5.75 -1.26 -4.85 116.55 113.95 1pqz n ASP 59 Ca 0.09 -2.09 0.00 0.00 -0.01 0.00 0.00 54.79 52.78 1pqz n ASP 59 Cb 0.52 -0.40 0.00 0.00 -1.03 0.00 0.00 41.12 40.21 1pqz n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1pqz n TRP 60 N -0.00 0.00 -2.63 2.11 7.02 0.25 -4.97 117.44 119.21 1pqz n TRP 60 Ca 0.03 0.00 -0.35 0.00 -1.02 0.00 0.00 57.50 56.17 1pqz n TRP 60 Cb 0.29 -0.96 -0.05 0.00 -2.42 0.00 0.00 31.31 28.18 1pqz n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1pqz s SER 61 N -2.38 6.73 0.47 -0.99 1.04 -1.25 -4.64 113.70 112.67 1pqz s SER 61 Ca 0.00 1.90 -0.03 0.00 0.48 0.00 0.00 55.95 58.30 1pqz s SER 61 Cb 0.00 -2.57 -0.02 0.00 0.10 0.00 0.00 66.02 63.53 1pqz s SER 61 CO 0.00 -0.50 0.74 -0.36 0.98 0.00 0.00 173.24 174.09 1pqz s PHE 62 N -1.88 3.46 0.07 5.02 0.40 0.11 -0.14 117.98 125.02 1pqz s PHE 62 Ca 0.61 0.61 -0.22 0.00 -0.60 0.00 0.00 56.93 57.34 1pqz s PHE 62 Cb -0.17 -2.29 0.05 0.00 0.51 0.00 0.00 43.02 41.13 1pqz s PHE 62 CO 0.21 -0.29 0.51 1.52 0.70 0.00 0.00 175.22 177.87 1pqz s TYR 63 N -2.67 -0.40 -0.02 0.36 -0.85 -0.74 -1.67 117.35 111.36 1pqz s TYR 63 Ca 0.47 0.38 -0.29 0.00 -0.52 0.00 0.00 57.07 57.11 1pqz s TYR 63 Cb -0.10 0.35 0.08 0.00 0.38 0.00 0.00 41.96 42.67 1pqz s TYR 63 CO 0.42 -0.67 0.75 -1.50 -1.52 0.00 0.00 175.55 173.03 1pqz s ILE 64 N -2.74 0.00 -0.19 -3.49 2.07 0.04 -2.31 121.20 114.58 1pqz s ILE 64 Ca -0.04 0.00 -0.02 0.00 -1.41 0.00 0.00 60.65 59.18 1pqz s ILE 64 Cb -0.00 -1.00 -0.01 0.00 0.13 0.00 0.00 42.46 41.58 1pqz s ILE 64 CO -0.04 0.00 -0.09 -0.22 -1.91 0.00 0.00 174.94 172.68 1pqz s LEU 65 N -1.67 2.76 -0.08 8.50 2.96 -1.26 -1.85 118.68 128.04 1pqz s LEU 65 Ca -0.05 -0.40 -0.02 0.00 -0.22 0.00 0.00 54.13 53.45 1pqz s LEU 65 Cb -0.00 -1.67 -0.03 0.00 0.50 0.00 0.00 46.19 44.98 1pqz s LEU 65 CO 0.01 0.04 0.01 0.00 -1.32 0.00 0.00 176.35 175.10 1pqz s ALA 66 N 1.10 3.33 -0.01 5.97 0.00 -0.68 -0.57 121.76 130.90 1pqz s ALA 66 Ca 0.01 -0.80 -0.29 0.00 0.00 0.00 0.00 51.96 50.87 1pqz s ALA 66 Cb -0.15 -1.51 0.07 0.00 0.00 0.00 0.00 23.12 21.54 1pqz s ALA 66 CO -0.02 0.60 0.66 -3.38 0.00 0.00 0.00 175.76 173.62 1pqz s HIS 67 N -0.91 -0.63 -0.04 0.00 -3.43 1.00 -0.87 115.29 110.39 1pqz s HIS 67 Ca 0.14 0.98 -0.16 0.00 -0.80 0.00 0.00 55.06 55.22 1pqz s HIS 67 Cb -0.11 0.43 0.03 0.00 -1.43 0.00 0.00 32.58 31.50 1pqz s HIS 67 CO 0.03 -0.65 0.36 -0.08 -2.00 0.00 0.00 174.74 172.40 1pqz s THR 68 N -1.65 0.04 0.36 -5.38 -1.32 -0.74 -0.62 115.64 106.33 1pqz s THR 68 Ca -0.09 -0.34 -0.22 0.00 -1.21 0.00 0.00 61.69 59.84 1pqz s THR 68 Cb -0.00 -0.63 -0.10 0.00 -1.51 0.00 0.00 72.50 70.25 1pqz s THR 68 CO 0.06 -0.19 0.90 -1.83 -2.21 0.00 0.00 174.62 171.35 1pqz s GLU 69 N -1.02 4.31 0.03 7.08 -1.05 -1.26 -1.19 118.70 125.61 1pqz s GLU 69 Ca -0.11 1.10 -0.27 0.00 -0.15 0.00 0.00 54.97 55.54 1pqz s GLU 69 Cb -0.04 -2.48 0.09 0.00 -0.44 0.00 0.00 34.13 31.25 1pqz s GLU 69 CO 0.04 0.14 0.77 -0.59 0.95 0.00 0.00 175.26 176.56 1pqz s PHE 70 N -1.91 -0.46 -0.29 4.83 -0.71 -0.70 -4.88 117.98 113.86 1pqz s PHE 70 Ca 0.55 0.42 -0.00 0.00 -1.04 0.00 0.00 56.93 56.86 1pqz s PHE 70 Cb -0.13 0.52 0.05 0.00 -1.21 0.00 0.00 43.02 42.25 1pqz s PHE 70 CO 0.18 -0.65 -0.03 -0.08 -1.34 0.00 0.00 175.22 173.30 1pqz s THR 71 N -2.90 2.73 0.69 -4.49 -1.32 -1.26 0.16 115.64 109.24 1pqz s THR 71 Ca 0.01 -1.47 -0.17 0.00 -1.21 0.00 0.00 61.69 58.85 1pqz s THR 71 Cb -0.01 -2.59 0.01 0.00 -1.51 0.00 0.00 72.50 68.41 1pqz s THR 71 CO -0.07 -0.09 1.25 -2.16 -2.21 0.00 0.00 174.62 171.34 1pqz s PRO 72 N 1.20 2.36 0.10 7.08 0.04 -1.24 -4.77 135.00 139.77 1pqz s PRO 72 Ca -0.06 1.91 0.04 0.00 0.04 0.00 0.00 61.00 62.93 1pqz s PRO 72 Cb -0.20 -1.84 -0.03 0.00 0.04 0.00 0.00 34.50 32.46 1pqz s PRO 72 CO -0.02 -1.70 -0.11 0.99 0.04 0.00 0.00 177.00 176.19 1pqz s THR 73 N -1.69 1.02 0.43 1.26 2.01 -1.26 0.04 115.64 117.45 1pqz s THR 73 Ca 0.78 -1.59 0.40 0.00 0.31 0.00 0.00 61.69 61.60 1pqz s THR 73 Cb -0.33 -1.32 0.42 0.00 0.01 0.00 0.00 72.50 71.28 1pqz s THR 73 CO 0.42 -0.48 2.21 -0.08 -0.69 0.00 0.00 174.62 176.00 1pqz h GLU 74 N 3.69 0.00 0.00 4.92 4.81 -1.97 -3.32 114.58 122.71 1pqz h GLU 74 Ca -0.38 0.00 -0.22 0.00 -0.13 0.00 0.00 59.36 58.62 1pqz h GLU 74 Cb 1.19 0.00 -0.04 0.00 0.63 0.00 0.00 28.75 30.53 1pqz h GLU 74 CO 0.50 0.00 -1.85 -2.37 -0.73 0.00 0.00 179.01 174.56 1pqz n THR 75 N -3.03 0.85 -2.40 0.32 5.66 -1.26 -5.03 114.28 109.40 1pqz n THR 75 Ca -0.02 -0.37 -0.39 0.00 -3.05 0.00 0.00 64.05 60.22 1pqz n THR 75 Cb 0.15 -0.95 -0.03 0.00 -1.55 0.00 0.00 70.33 67.95 1pqz n THR 75 CO 0.00 0.00 0.00 1.51 -3.05 0.00 0.00 175.07 173.53 1pqz s ASP 76 N -5.21 6.80 0.15 1.09 1.47 -1.25 -5.05 116.67 114.67 1pqz s ASP 76 Ca -0.17 2.27 0.05 0.00 1.18 0.00 0.00 52.55 55.89 1pqz s ASP 76 Cb 0.05 -2.61 -0.04 0.00 -0.34 0.00 0.00 42.92 39.98 1pqz s ASP 76 CO 0.38 -0.47 0.07 0.42 0.68 0.00 0.00 175.17 176.26 1pqz s THR 77 N -1.39 4.23 0.09 2.11 -4.23 -1.26 -4.75 115.64 110.44 1pqz s THR 77 Ca 0.53 -1.12 0.05 0.00 -1.18 0.00 0.00 61.69 59.97 1pqz s THR 77 Cb -0.29 -3.12 -0.03 0.00 1.34 0.00 0.00 72.50 70.40 1pqz s THR 77 CO 0.37 -0.05 -0.13 -0.31 -0.54 0.00 0.00 174.62 173.96 1pqz s TYR 78 N -1.64 1.23 0.31 3.99 1.51 -1.26 0.20 117.35 121.69 1pqz s TYR 78 Ca 0.29 -0.53 -0.10 0.00 -1.01 0.00 0.00 57.07 55.72 1pqz s TYR 78 Cb -0.10 -0.67 0.01 0.00 -0.11 0.00 0.00 41.96 41.08 1pqz s TYR 78 CO 0.21 0.07 0.55 0.00 -1.11 0.00 0.00 175.55 175.28 1pqz s ALA 79 N -1.77 -0.07 -0.10 3.71 0.00 -0.41 -1.22 121.76 121.91 1pqz s ALA 79 Ca 0.03 -1.03 -0.02 0.00 0.00 0.00 0.00 51.96 50.94 1pqz s ALA 79 Cb -0.07 1.01 0.04 0.00 0.00 0.00 0.00 23.12 24.10 1pqz s ALA 79 CO 0.02 -0.87 0.03 0.00 0.00 0.00 0.00 175.76 174.94 1pqz s ARG 81 N 2.01 3.98 -0.09 0.00 3.52 0.65 -1.39 118.95 127.64 1pqz s ARG 81 Ca 0.03 -0.33 0.04 0.00 -0.13 0.00 0.00 55.73 55.35 1pqz s ARG 81 Cb -0.14 -3.34 -0.00 0.00 -1.56 0.00 0.00 34.95 29.91 1pqz s ARG 81 CO -0.06 0.16 -0.23 0.08 -0.81 0.00 0.00 175.30 174.44 1pqz s VAL 82 N 0.72 1.97 -0.18 7.11 1.01 0.11 -1.26 120.40 129.89 1pqz s VAL 82 Ca 0.05 -0.98 -0.02 0.00 0.00 0.00 0.00 61.98 61.03 1pqz s VAL 82 Cb -0.13 -1.70 -0.01 0.00 0.00 0.00 0.00 36.38 34.54 1pqz s VAL 82 CO 0.02 0.54 -0.10 -0.54 0.00 0.00 0.00 175.10 175.02 1pqz s LYS 83 N 0.24 3.32 -0.04 2.72 1.02 0.77 -0.59 119.74 127.18 1pqz s LYS 83 Ca -0.15 -0.68 -0.12 0.00 0.02 0.00 0.00 55.97 55.05 1pqz s LYS 83 Cb -0.17 -2.81 0.02 0.00 -0.52 0.00 0.00 37.83 34.36 1pqz s LYS 83 CO 0.07 -0.05 0.27 -1.58 -0.92 0.00 0.00 175.35 173.15 1pqz s HIS 84 N 1.04 -0.18 0.36 3.18 2.46 -1.26 -1.01 115.29 119.87 1pqz s HIS 84 Ca -0.00 0.36 0.15 0.00 0.47 0.00 0.00 55.06 56.03 1pqz s HIS 84 Cb -0.15 0.07 1.02 0.00 -0.13 0.00 0.00 32.58 33.40 1pqz s HIS 84 CO -0.02 -0.29 1.74 0.38 -2.47 0.00 0.00 174.74 174.08 1pqz h ASP 85 N 4.53 0.54 0.13 9.88 2.03 -1.94 0.60 116.42 132.19 1pqz h ASP 85 Ca -0.29 0.11 0.00 0.00 -0.73 0.00 0.00 57.03 56.13 1pqz h ASP 85 Cb 1.18 0.03 0.00 0.00 -0.83 0.00 0.00 39.33 39.72 1pqz h ASP 85 CO 0.38 0.07 0.00 -1.54 -1.03 0.00 0.00 179.24 177.12 1pqz n SER 86 N -4.77 0.00 -4.14 4.15 3.41 -1.26 -4.57 113.62 106.44 1pqz n SER 86 Ca 0.27 0.34 -0.24 0.00 -0.26 0.00 0.00 58.87 58.98 1pqz n SER 86 Cb 0.85 -0.38 -0.15 0.00 -0.26 0.00 0.00 64.21 64.26 1pqz n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1pqz s MET 87 N -2.76 1.40 0.14 4.33 -1.94 0.20 -4.84 119.30 115.82 1pqz s MET 87 Ca 0.04 -0.58 -0.11 0.00 -1.71 0.00 0.00 55.69 53.32 1pqz s MET 87 Cb 0.03 -1.32 -0.06 0.00 2.01 0.00 0.00 34.83 35.49 1pqz s MET 87 CO 0.08 0.33 1.45 0.00 -0.01 0.00 0.00 175.02 176.86 1pqz h ALA 88 N 5.85 0.52 -2.86 3.03 0.00 -1.82 -3.43 119.26 120.55 1pqz h ALA 88 Ca -0.35 -0.48 -0.63 0.00 0.00 0.00 0.00 54.91 53.44 1pqz h ALA 88 Cb 1.16 -0.10 -0.16 0.00 0.00 0.00 0.00 17.79 18.69 1pqz h ALA 88 CO 0.48 0.68 -0.77 -1.21 0.00 0.00 0.00 179.25 178.43 1pqz s GLU 89 N -4.29 1.73 0.30 0.00 0.41 -1.26 -5.09 118.70 110.51 1pqz s GLU 89 Ca -0.11 -1.52 -0.29 0.00 -0.41 0.00 0.00 54.97 52.64 1pqz s GLU 89 Cb 0.11 -1.92 -0.10 0.00 -1.78 0.00 0.00 34.13 30.43 1pqz s GLU 89 CO 0.89 0.39 1.35 -2.14 -0.49 0.00 0.00 175.26 175.25 1pqz s PRO 90 N -2.97 4.33 -0.23 0.39 0.02 -1.26 -4.85 135.00 130.42 1pqz s PRO 90 Ca 0.25 2.24 -0.12 0.00 0.02 0.00 0.00 61.00 63.38 1pqz s PRO 90 Cb -0.07 -3.09 -0.05 0.00 0.02 0.00 0.00 34.50 31.31 1pqz s PRO 90 CO 0.13 -0.27 0.22 0.21 -0.33 0.00 0.00 177.00 176.97 1pqz s LYS 91 N -1.28 4.10 -0.22 5.54 2.47 0.24 -4.87 119.74 125.71 1pqz s LYS 91 Ca 0.52 -0.15 -0.05 0.00 -1.56 0.00 0.00 55.97 54.74 1pqz s LYS 91 Cb -0.40 -3.54 -0.02 0.00 -1.46 0.00 0.00 37.83 32.41 1pqz s LYS 91 CO 0.49 0.03 -0.00 0.99 0.16 0.00 0.00 175.35 177.02 1pqz s THR 92 N 1.14 3.80 -0.21 3.43 2.01 -1.26 0.07 115.64 124.62 1pqz s THR 92 Ca 0.10 -0.36 -0.04 0.00 0.31 0.00 0.00 61.69 61.71 1pqz s THR 92 Cb -0.14 -2.73 -0.01 0.00 0.01 0.00 0.00 72.50 69.63 1pqz s THR 92 CO 0.05 0.41 -0.04 -0.69 -0.69 0.00 0.00 174.62 173.66 1pqz s VAL 93 N 1.28 3.41 0.37 3.82 1.01 -0.48 -4.93 120.40 124.88 1pqz s VAL 93 Ca 0.04 -0.49 -0.11 0.00 0.00 0.00 0.00 61.98 61.42 1pqz s VAL 93 Cb -0.15 -2.54 -0.07 0.00 0.00 0.00 0.00 36.38 33.62 1pqz s VAL 93 CO 0.00 0.43 0.75 -0.31 0.00 0.00 0.00 175.10 175.97 1pqz s TYR 94 N 1.34 3.44 0.07 5.22 1.51 -1.26 -0.99 117.35 126.68 1pqz s TYR 94 Ca 0.04 1.07 -0.30 0.00 -1.01 0.00 0.00 57.07 56.87 1pqz s TYR 94 Cb -0.14 -2.45 -0.05 0.00 -0.11 0.00 0.00 41.96 39.21 1pqz s TYR 94 CO -0.02 -0.04 0.96 -0.46 -1.11 0.00 0.00 175.55 174.88 1pqz s TRP 95 N -2.25 3.76 -0.44 2.71 -0.00 -0.35 -4.84 118.94 117.52 1pqz s TRP 95 Ca 0.52 1.75 -0.08 0.00 -0.00 0.00 0.00 56.10 58.28 1pqz s TRP 95 Cb -0.10 -3.06 0.10 0.00 -0.00 0.00 0.00 33.47 30.41 1pqz s TRP 95 CO 0.27 0.14 0.30 0.34 -0.00 0.00 0.00 176.95 178.00 1pqz s ASP 96 N 0.34 5.62 0.49 5.86 -1.08 -1.26 -4.81 116.67 121.83 1pqz s ASP 96 Ca 0.48 -1.77 0.38 0.00 -0.52 0.00 0.00 52.55 51.12 1pqz s ASP 96 Cb -0.22 -1.98 1.55 0.00 -1.46 0.00 0.00 42.92 40.81 1pqz s ASP 96 CO 0.29 -0.62 1.62 0.03 0.52 0.00 0.00 175.17 177.01 1pqz h ARG 97 N 8.39 0.04 -0.54 4.34 2.47 -1.97 0.53 114.38 127.65 1pqz h ARG 97 Ca -0.21 -0.00 -0.39 0.00 -1.26 0.00 0.00 59.98 58.11 1pqz h ARG 97 Cb 1.07 -0.01 -0.31 0.00 -1.65 0.00 0.00 29.97 29.07 1pqz h ARG 97 CO 0.80 0.03 -0.74 -0.40 0.56 0.00 0.00 179.97 180.22 1pqz n ASP 98 N -4.39 4.00 0.00 7.04 3.85 -1.26 -4.77 116.55 121.02 1pqz n ASP 98 Ca 0.39 -3.77 0.00 0.00 -0.71 0.00 0.00 54.79 50.70 1pqz n ASP 98 Cb 1.63 -0.39 0.00 0.00 -1.35 0.00 0.00 41.12 41.00 1pqz n ASP 98 CO 0.00 0.00 0.00 0.80 -1.01 0.00 0.00 177.20 176.99