#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wrl n ILE 4 N 0.00 0.00 0.59 5.18 0.13 -1.26 -3.62 119.36 120.38 1wrl n ILE 4 Ca 0.00 -0.21 0.12 0.00 -1.10 0.00 0.00 62.75 61.55 1wrl n ILE 4 Cb 0.00 0.35 0.18 0.00 -0.84 0.00 0.00 39.64 39.33 1wrl n ILE 4 CO 0.00 0.00 0.00 -1.22 2.80 0.00 0.00 176.55 178.13 1wrl n TYR 5 N 0.00 0.54 -0.27 9.51 4.01 -1.26 -3.72 117.16 125.97 1wrl n TYR 5 Ca 0.20 0.16 -0.06 0.00 -0.16 0.00 0.00 57.90 58.04 1wrl n TYR 5 Cb 0.32 -0.64 0.08 0.00 -0.31 0.00 0.00 39.34 38.78 1wrl n TYR 5 CO 0.00 0.00 0.00 -0.22 -0.46 0.00 0.00 176.86 176.18 1wrl h LYS 6 N 0.00 1.16 -1.00 -0.72 3.64 -2.00 -2.17 116.57 115.48 1wrl h LYS 6 Ca 0.00 -0.22 0.05 0.00 -1.27 0.00 0.00 60.65 59.21 1wrl h LYS 6 Cb 0.74 -0.18 -0.06 0.00 -0.41 0.00 0.00 32.23 32.31 1wrl h LYS 6 CO 0.00 0.96 0.65 0.00 -2.27 0.00 0.00 179.45 178.79 1wrl h ALA 7 N 1.18 1.38 -0.18 5.00 0.00 -1.81 -1.28 119.26 123.55 1wrl h ALA 7 Ca 0.25 -0.04 -0.19 0.00 0.00 0.00 0.00 54.91 54.93 1wrl h ALA 7 Cb 0.25 -0.33 0.00 0.00 0.00 0.00 0.00 17.79 17.71 1wrl h ALA 7 CO -0.02 0.50 -0.66 0.00 0.00 0.00 0.00 179.25 179.07 1wrl h ALA 8 N 1.44 0.49 -0.14 0.00 0.00 -1.64 -2.95 119.26 116.46 1wrl h ALA 8 Ca 0.41 -0.56 -0.02 0.00 0.00 0.00 0.00 54.91 54.74 1wrl h ALA 8 Cb 0.08 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 1wrl h ALA 8 CO -0.14 0.70 -0.02 0.28 0.00 0.00 0.00 179.25 180.07 1wrl h VAL 9 N 0.50 1.11 0.00 0.00 2.07 -0.81 0.05 116.25 119.17 1wrl h VAL 9 Ca -0.02 -0.42 0.00 0.00 0.82 0.00 0.00 66.70 67.08 1wrl h VAL 9 Cb 1.26 1.02 0.00 0.00 -1.52 0.00 0.00 31.29 32.05 1wrl h VAL 9 CO 0.13 0.14 0.00 -0.62 0.02 0.00 0.00 177.57 177.24 1wrl n GLU 10 N -4.40 0.53 -0.02 1.57 1.02 -0.54 -2.77 120.64 116.04 1wrl n GLU 10 Ca -0.01 0.03 0.12 0.00 -0.02 0.00 0.00 57.16 57.28 1wrl n GLU 10 Cb 0.17 -1.50 0.11 0.00 -0.02 0.00 0.00 31.44 30.20 1wrl n GLU 10 CO 0.00 0.00 0.00 1.04 1.18 0.00 0.00 177.13 179.35 1wrl n GLN 11 N -1.16 2.24 -3.15 3.49 1.13 0.00 -4.93 117.38 115.01 1wrl n GLN 11 Ca 0.15 -1.92 -0.36 0.00 -1.94 0.00 0.00 57.00 52.92 1wrl n GLN 11 Cb 0.14 -1.45 -0.06 0.00 0.11 0.00 0.00 30.24 28.98 1wrl n GLN 11 CO 0.00 0.00 0.00 -0.51 -1.44 0.00 0.00 177.06 175.11 1wrl s LEU 12 N -1.87 4.37 0.70 1.08 1.43 -1.11 -5.06 118.68 118.22 1wrl s LEU 12 Ca 0.28 1.36 -0.11 0.00 -1.03 0.00 0.00 54.13 54.64 1wrl s LEU 12 Cb 0.20 -3.47 0.01 0.00 0.03 0.00 0.00 46.19 42.96 1wrl s LEU 12 CO 0.29 0.07 1.06 0.42 0.23 0.00 0.00 176.35 178.42 1wrl s THR 13 N -1.47 3.94 0.44 5.49 -4.23 -1.26 -4.89 115.64 113.66 1wrl s THR 13 Ca 0.41 0.63 0.25 0.00 -1.18 0.00 0.00 61.69 61.80 1wrl s THR 13 Cb -0.17 -3.42 0.28 0.00 1.34 0.00 0.00 72.50 70.53 1wrl s THR 13 CO 0.21 -0.82 2.07 -0.08 -0.54 0.00 0.00 174.62 175.46 1wrl h GLU 14 N -0.72 0.00 -0.01 3.99 4.22 -1.99 -1.86 114.58 118.21 1wrl h GLU 14 Ca -0.44 0.00 -0.00 0.00 0.08 0.00 0.00 59.36 58.99 1wrl h GLU 14 Cb 1.22 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.47 1wrl h GLU 14 CO 0.58 0.12 -0.01 1.49 -2.18 0.00 0.00 179.01 179.01 1wrl h GLU 15 N 0.00 0.02 -0.38 1.92 4.81 -1.99 -1.94 114.58 117.02 1wrl h GLU 15 Ca -0.00 -0.01 0.04 0.00 -0.13 0.00 0.00 59.36 59.25 1wrl h GLU 15 Cb 0.30 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 29.66 1wrl h GLU 15 CO 0.02 0.54 0.26 1.96 -0.73 0.00 0.00 179.01 181.05 1wrl h GLN 16 N -0.50 0.36 -0.01 1.92 4.20 -1.80 -1.18 115.11 118.11 1wrl h GLN 16 Ca 0.00 -0.02 -0.20 0.00 0.06 0.00 0.00 58.65 58.49 1wrl h GLN 16 Cb 0.54 -0.08 -0.01 0.00 0.30 0.00 0.00 27.48 28.23 1wrl h GLN 16 CO 0.00 0.24 -0.86 0.87 -0.67 0.00 0.00 178.83 178.41 1wrl h LYS 17 N 0.37 0.24 0.00 1.46 1.57 -1.29 -2.81 116.57 116.11 1wrl h LYS 17 Ca 0.16 -0.26 -0.13 0.00 -1.87 0.00 0.00 60.65 58.56 1wrl h LYS 17 Cb 0.18 0.07 -0.02 0.00 0.08 0.00 0.00 32.23 32.54 1wrl h LYS 17 CO -0.04 0.97 -0.61 -0.91 -0.57 0.00 0.00 179.45 178.29 1wrl h ASN 18 N 0.14 0.00 -0.34 0.86 2.35 -0.47 -1.93 115.58 116.19 1wrl h ASN 18 Ca -0.05 0.00 -0.08 0.00 -0.55 0.00 0.00 56.30 55.62 1wrl h ASN 18 Cb 1.48 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 39.84 1wrl h ASN 18 CO 0.14 0.61 -0.11 -0.33 -1.65 0.00 0.00 177.43 176.09 1wrl h GLU 19 N 0.00 0.68 -0.60 0.81 5.08 -1.19 -1.74 114.58 117.63 1wrl h GLU 19 Ca -0.01 -0.27 -0.09 0.00 -1.00 0.00 0.00 59.36 57.99 1wrl h GLU 19 Cb 1.08 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 30.28 1wrl h GLU 19 CO 0.08 0.86 0.02 0.74 -1.00 0.00 0.00 179.01 179.71 1wrl h PHE 20 N 0.46 1.11 -0.87 4.33 0.04 -1.37 -2.13 116.94 118.51 1wrl h PHE 20 Ca 0.08 -0.18 0.02 0.00 2.80 0.00 0.00 57.97 60.69 1wrl h PHE 20 Cb 0.62 -0.29 -0.04 0.00 2.20 0.00 0.00 35.95 38.43 1wrl h PHE 20 CO 0.05 0.97 0.57 -0.22 -0.60 0.00 0.00 178.31 179.09 1wrl h LYS 21 N 0.94 1.12 -0.28 1.51 1.63 -1.22 0.49 116.57 120.76 1wrl h LYS 21 Ca 0.17 -0.07 -0.01 0.00 -0.85 0.00 0.00 60.65 59.90 1wrl h LYS 21 Cb 0.52 -0.25 -0.01 0.00 -0.60 0.00 0.00 32.23 31.88 1wrl h LYS 21 CO 0.03 0.74 0.15 0.00 -3.45 0.00 0.00 179.45 176.91 1wrl h ALA 22 N 1.47 0.36 -0.50 5.00 0.00 -0.70 0.23 119.26 125.12 1wrl h ALA 22 Ca 0.33 -0.08 -0.11 0.00 0.00 0.00 0.00 54.91 55.05 1wrl h ALA 22 Cb -0.09 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 1wrl h ALA 22 CO -0.08 -0.09 -0.12 0.00 0.00 0.00 0.00 179.25 178.96 1wrl h ALA 23 N 1.02 0.69 -0.64 0.00 0.00 -0.78 -1.86 119.26 117.68 1wrl h ALA 23 Ca 0.10 -0.35 0.01 0.00 0.00 0.00 0.00 54.91 54.67 1wrl h ALA 23 Cb 0.08 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 17.66 1wrl h ALA 23 CO -0.01 0.60 0.41 0.35 0.00 0.00 0.00 179.25 180.60 1wrl h PHE 24 N 0.82 0.78 -0.87 0.00 3.57 0.29 -1.08 116.94 120.45 1wrl h PHE 24 Ca 0.13 0.02 -0.02 0.00 3.53 0.00 0.00 57.97 61.63 1wrl h PHE 24 Cb 0.68 -0.26 -0.04 0.00 2.79 0.00 0.00 35.95 39.12 1wrl h PHE 24 CO 0.05 0.48 0.47 -0.44 -2.23 0.00 0.00 178.31 176.64 1wrl h ASP 25 N 0.84 1.09 0.80 0.41 3.45 -0.29 -1.68 116.42 121.05 1wrl h ASP 25 Ca 0.24 -0.10 -0.13 0.00 0.43 0.00 0.00 57.03 57.46 1wrl h ASP 25 Cb -0.06 -0.28 -0.02 0.00 -0.56 0.00 0.00 39.33 38.41 1wrl h ASP 25 CO -0.07 0.88 -0.64 -0.29 -1.57 0.00 0.00 179.24 177.55 1wrl h ILE 26 N 1.22 1.35 0.00 0.35 6.09 -0.93 -3.28 117.51 122.31 1wrl h ILE 26 Ca 0.31 -2.28 -0.00 0.00 -1.37 0.00 0.00 64.86 61.51 1wrl h ILE 26 Cb 0.04 2.27 0.00 0.00 0.47 0.00 0.00 36.82 39.60 1wrl h ILE 26 CO -0.05 0.63 -0.00 -0.26 -3.07 0.00 0.00 178.15 175.40 1wrl h PHE 27 N 0.00 -0.00 0.00 2.19 0.04 -0.95 -3.23 116.94 114.99 1wrl h PHE 27 Ca -0.01 -0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.76 1wrl h PHE 27 Cb 1.22 0.00 0.00 0.00 2.20 0.00 0.00 35.95 39.37 1wrl h PHE 27 CO 0.00 0.74 0.00 1.33 -0.60 0.00 0.00 178.31 179.78 1wrl n VAL 28 N -4.73 0.00 -2.18 -0.55 0.24 -0.65 -4.75 118.33 105.70 1wrl n VAL 28 Ca -0.09 0.00 -0.42 0.00 -2.04 0.00 0.00 64.34 61.79 1wrl n VAL 28 Cb 0.36 -0.29 -0.03 0.00 -1.47 0.00 0.00 33.84 32.42 1wrl n VAL 28 CO 0.00 0.00 0.00 -0.76 -2.14 0.00 0.00 176.83 173.93 1wrl s LEU 29 N -0.91 4.40 -0.01 1.34 1.43 -1.22 -1.76 118.68 121.94 1wrl s LEU 29 Ca 0.00 2.40 0.00 0.00 -1.03 0.00 0.00 54.13 55.50 1wrl s LEU 29 Cb 0.00 -3.60 0.00 0.00 0.03 0.00 0.00 46.19 42.62 1wrl s LEU 29 CO 0.00 -0.59 0.00 0.61 0.23 0.00 0.00 176.35 176.60 1wrl n GLY 30 N 2.75 0.47 3.67 -3.19 0.00 -1.26 -5.01 105.19 102.62 1wrl n GLY 30 Ca 0.08 -0.25 -0.37 0.00 0.00 0.00 0.00 46.02 45.48 1wrl n GLY 30 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wrl s ALA 31 N -1.99 3.60 0.10 4.61 0.00 -0.72 -5.01 121.76 122.34 1wrl s ALA 31 Ca 0.00 -0.76 -0.32 0.00 0.00 0.00 0.00 51.96 50.88 1wrl s ALA 31 Cb 0.00 -2.42 -0.14 0.00 0.00 0.00 0.00 23.12 20.56 1wrl s ALA 31 CO 0.00 -0.22 1.51 1.49 0.00 0.00 0.00 175.76 178.54 1wrl h GLU 32 N 7.44 -0.69 -0.02 0.00 4.81 -1.89 -2.54 114.58 121.70 1wrl h GLU 32 Ca -0.37 0.05 0.00 0.00 -0.13 0.00 0.00 59.36 58.90 1wrl h GLU 32 Cb 1.17 0.16 0.00 0.00 0.63 0.00 0.00 28.75 30.70 1wrl h GLU 32 CO 0.68 -0.46 0.00 -0.40 -0.73 0.00 0.00 179.01 178.10 1wrl n ASP 33 N -5.25 0.62 -0.58 1.04 5.68 -1.26 -4.89 116.55 111.91 1wrl n ASP 33 Ca -0.08 -1.25 -0.05 0.00 -0.50 0.00 0.00 54.79 52.90 1wrl n ASP 33 Cb 0.38 -0.01 -0.01 0.00 -1.14 0.00 0.00 41.12 40.35 1wrl n ASP 33 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1wrl n GLY 34 N 1.05 0.28 3.40 6.12 0.00 -0.96 -5.04 105.19 110.05 1wrl n GLY 34 Ca 0.21 -0.69 -0.20 0.00 0.00 0.00 0.00 46.02 45.33 1wrl n GLY 34 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wrl s SER 35 N -2.79 2.79 -0.39 1.61 0.01 -1.26 -4.92 113.70 108.75 1wrl s SER 35 Ca 0.00 -1.10 -0.21 0.00 1.31 0.00 0.00 55.95 55.95 1wrl s SER 35 Cb 0.00 -0.17 0.01 0.00 0.21 0.00 0.00 66.02 66.07 1wrl s SER 35 CO 0.00 -0.22 0.67 -0.63 0.41 0.00 0.00 173.24 173.48 1wrl s ILE 36 N -2.93 4.83 0.16 1.44 1.01 -0.62 -4.83 121.20 120.26 1wrl s ILE 36 Ca 0.26 0.50 0.02 0.00 0.00 0.00 0.00 60.65 61.43 1wrl s ILE 36 Cb 0.01 -4.15 0.02 0.00 0.01 0.00 0.00 42.46 38.35 1wrl s ILE 36 CO 0.10 -0.44 0.19 -1.54 0.00 0.00 0.00 174.94 173.25 1wrl n SER 37 N 6.22 0.84 0.27 3.58 3.41 -1.26 -1.82 113.62 124.86 1wrl n SER 37 Ca -0.00 -1.46 0.18 0.00 -0.26 0.00 0.00 58.87 57.33 1wrl n SER 37 Cb 0.48 -0.09 0.76 0.00 -0.26 0.00 0.00 64.21 65.11 1wrl n SER 37 CO 0.00 0.00 0.00 0.71 -0.16 0.00 0.00 175.04 175.59 1wrl h THR 38 N 0.17 0.00 0.20 6.66 1.35 -1.91 -1.15 112.91 118.23 1wrl h THR 38 Ca -0.08 -0.37 -0.01 0.00 -0.55 0.00 0.00 66.41 65.39 1wrl h THR 38 Cb 0.35 1.33 0.00 0.00 -1.73 0.00 0.00 68.15 68.10 1wrl h THR 38 CO 0.12 0.00 -0.10 0.50 -0.25 0.00 0.00 175.52 175.79 1wrl h LYS 39 N 0.00 -0.26 -0.40 4.72 3.64 -1.99 -1.97 116.57 120.31 1wrl h LYS 39 Ca 0.00 0.02 -0.15 0.00 -1.27 0.00 0.00 60.65 59.25 1wrl h LYS 39 Cb 0.39 0.06 -0.01 0.00 -0.41 0.00 0.00 32.23 32.26 1wrl h LYS 39 CO 0.00 0.13 -0.32 0.93 -2.27 0.00 0.00 179.45 177.92 1wrl h GLU 40 N -0.77 0.93 -0.55 1.90 3.07 -1.87 -2.38 114.58 114.91 1wrl h GLU 40 Ca -0.03 -0.46 -0.07 0.00 -0.50 0.00 0.00 59.36 58.30 1wrl h GLU 40 Cb 0.51 0.00 -0.02 0.00 -0.84 0.00 0.00 28.75 28.40 1wrl h GLU 40 CO 0.05 1.12 0.08 1.25 -1.40 0.00 0.00 179.01 180.11 1wrl h LEU 41 N 0.76 0.84 -0.53 1.33 5.85 -1.30 -1.34 115.31 120.92 1wrl h LEU 41 Ca 0.07 -0.18 -0.16 0.00 0.84 0.00 0.00 57.88 58.45 1wrl h LEU 41 Cb 0.91 -0.22 -0.01 0.00 0.37 0.00 0.00 40.66 41.71 1wrl h LEU 41 CO 0.08 0.86 -0.66 1.23 -0.34 0.00 0.00 178.44 179.61 1wrl h GLY 42 N 1.00 0.34 0.92 3.75 0.00 -1.35 -1.88 103.07 105.85 1wrl h GLY 42 Ca 0.17 -0.45 -0.01 0.00 0.00 0.00 0.00 47.33 47.05 1wrl h GLY 42 CO 0.01 0.40 -0.08 1.70 0.00 0.00 0.00 176.54 178.57 1wrl h LYS 43 N 0.22 -0.20 0.09 4.80 3.64 -1.00 -1.16 116.57 122.95 1wrl h LYS 43 Ca -0.02 0.01 0.01 0.00 -1.27 0.00 0.00 60.65 59.39 1wrl h LYS 43 Cb 1.20 0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 33.05 1wrl h LYS 43 CO 0.11 -0.07 -0.14 0.28 -2.27 0.00 0.00 179.45 177.36 1wrl h VAL 44 N -0.29 0.68 -0.12 2.00 2.07 -1.23 -2.60 116.25 116.76 1wrl h VAL 44 Ca -0.02 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.53 1wrl h VAL 44 Cb 0.23 0.68 -0.00 0.00 -1.52 0.00 0.00 31.29 30.67 1wrl h VAL 44 CO 0.04 0.00 0.08 0.24 0.02 0.00 0.00 177.57 177.95 1wrl h MET 45 N -0.28 0.02 -0.15 1.57 2.86 -1.23 -2.83 114.93 114.89 1wrl h MET 45 Ca 0.02 -0.00 -0.07 0.00 -2.06 0.00 0.00 59.70 57.59 1wrl h MET 45 Cb 0.29 -0.00 -0.00 0.00 0.06 0.00 0.00 31.60 31.95 1wrl h MET 45 CO -0.07 0.01 -0.19 0.00 1.06 0.00 0.00 176.91 177.72 1wrl h ARG 46 N 0.02 0.39 0.00 1.72 3.08 -0.82 -2.05 114.38 116.71 1wrl h ARG 46 Ca 0.05 -0.22 0.00 0.00 0.07 0.00 0.00 59.98 59.88 1wrl h ARG 46 Cb 0.20 0.02 0.00 0.00 0.08 0.00 0.00 29.97 30.26 1wrl h ARG 46 CO -0.00 0.79 0.00 0.00 -1.07 0.00 0.00 179.97 179.69 1wrl n MET 47 N -4.50 0.02 -0.49 0.04 0.00 -1.07 -0.34 117.12 110.77 1wrl n MET 47 Ca -0.06 0.44 0.11 0.00 0.00 0.00 0.00 57.70 58.18 1wrl n MET 47 Cb 0.40 -1.55 0.34 0.00 0.00 0.00 0.00 33.22 32.41 1wrl n MET 47 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 175.97 177.25 1wrl n LEU 48 N -1.58 4.37 0.00 3.17 4.77 -1.08 -4.95 117.00 121.70 1wrl n LEU 48 Ca 0.01 -2.22 0.00 0.00 -0.03 0.00 0.00 56.01 53.77 1wrl n LEU 48 Cb 0.06 -0.54 0.00 0.00 -2.33 0.00 0.00 43.42 40.61 1wrl n LEU 48 CO 0.05 0.91 0.00 0.61 -1.33 0.00 0.00 177.39 177.63 1wrl n GLY 49 N 1.41 0.85 3.95 -0.72 0.00 0.54 -5.05 105.19 106.17 1wrl n GLY 49 Ca 0.25 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 46.04 1wrl n GLY 49 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1wrl s GLN 50 N -0.24 3.21 -0.38 1.61 -1.52 -0.79 -5.01 119.66 116.53 1wrl s GLN 50 Ca 0.00 -0.43 0.10 0.00 -1.95 0.00 0.00 55.36 53.08 1wrl s GLN 50 Cb 0.00 -2.59 0.31 0.00 -0.22 0.00 0.00 33.01 30.51 1wrl s GLN 50 CO 0.00 -0.14 0.65 -1.71 -0.25 0.00 0.00 175.29 173.84 1wrl n ASN 51 N -1.99 0.47 -4.77 5.90 5.15 -1.26 -4.00 115.26 114.75 1wrl n ASN 51 Ca -0.00 -2.89 -0.39 0.00 -0.60 0.00 0.00 54.58 50.69 1wrl n ASN 51 Cb 0.57 -0.56 -0.01 0.00 -0.53 0.00 0.00 39.78 39.25 1wrl n ASN 51 CO 0.00 0.00 0.00 -2.16 1.40 0.00 0.00 177.26 176.50 1wrl s PRO 52 N -1.84 4.07 0.46 1.20 0.04 -1.26 -5.01 135.00 132.65 1wrl s PRO 52 Ca 0.38 2.00 -0.19 0.00 0.04 0.00 0.00 61.00 63.23 1wrl s PRO 52 Cb 0.27 -2.77 -0.10 0.00 0.04 0.00 0.00 34.50 31.95 1wrl s PRO 52 CO -0.09 -0.36 0.96 0.95 0.04 0.00 0.00 177.00 178.50 1wrl s THR 53 N -1.31 4.46 0.46 1.26 -4.23 -1.26 -4.84 115.64 110.17 1wrl s THR 53 Ca 0.56 1.36 0.32 0.00 -1.18 0.00 0.00 61.69 62.75 1wrl s THR 53 Cb -0.35 -3.65 0.52 0.00 1.34 0.00 0.00 72.50 70.36 1wrl s THR 53 CO 0.44 -0.47 1.65 -0.65 -0.54 0.00 0.00 174.62 175.05 1wrl h PRO 54 N 1.51 0.10 -0.25 3.99 0.11 -2.00 0.64 132.00 136.10 1wrl h PRO 54 Ca -0.48 -0.01 -0.14 0.00 0.11 0.00 0.00 66.00 65.48 1wrl h PRO 54 Cb 1.18 -0.02 -0.01 0.00 0.11 0.00 0.00 31.00 32.26 1wrl h PRO 54 CO 0.61 0.07 -0.44 0.93 -0.21 0.00 0.00 178.00 178.96 1wrl h GLU 55 N 0.10 0.62 -0.16 1.05 3.07 -1.99 -2.08 114.58 115.20 1wrl h GLU 55 Ca 0.78 -0.34 -0.10 0.00 -0.50 0.00 0.00 59.36 59.21 1wrl h GLU 55 Cb 2.59 0.02 -0.01 0.00 -0.84 0.00 0.00 28.75 30.50 1wrl h GLU 55 CO -0.31 0.94 -0.34 0.93 -1.40 0.00 0.00 179.01 178.84 1wrl h GLU 56 N 0.50 0.32 0.15 2.33 5.08 -0.07 0.90 114.58 123.79 1wrl h GLU 56 Ca 0.03 -0.13 -0.01 0.00 -1.00 0.00 0.00 59.36 58.26 1wrl h GLU 56 Cb 0.97 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 30.21 1wrl h GLU 56 CO 0.09 0.62 -0.07 -0.07 -1.00 0.00 0.00 179.01 178.57 1wrl h LEU 57 N 0.27 -0.17 -0.97 1.33 3.38 -1.28 -1.77 115.31 116.09 1wrl h LEU 57 Ca 0.03 -0.37 0.09 0.00 0.09 0.00 0.00 57.88 57.73 1wrl h LEU 57 Cb 0.73 0.05 -0.07 0.00 0.09 0.00 0.00 40.66 41.45 1wrl h LEU 57 CO 0.06 0.37 0.61 -0.61 0.09 0.00 0.00 178.44 178.95 1wrl h GLN 58 N -0.82 1.01 0.30 1.13 5.75 -1.36 -0.50 115.11 120.62 1wrl h GLN 58 Ca -0.02 -0.06 -0.01 0.00 -0.15 0.00 0.00 58.65 58.41 1wrl h GLN 58 Cb 0.53 -0.23 0.00 0.00 1.07 0.00 0.00 27.48 28.86 1wrl h GLN 58 CO 0.03 0.67 -0.16 1.49 -2.65 0.00 0.00 178.83 178.21 1wrl h GLU 59 N 1.04 -0.41 -0.14 1.69 4.81 -0.82 -1.47 114.58 119.28 1wrl h GLU 59 Ca 0.45 0.03 0.04 0.00 -0.13 0.00 0.00 59.36 59.75 1wrl h GLU 59 Cb 0.32 0.09 -0.04 0.00 0.63 0.00 0.00 28.75 29.75 1wrl h GLU 59 CO -0.22 -0.27 -0.12 0.52 -0.73 0.00 0.00 179.01 178.18 1wrl h MET 60 N -0.43 -0.14 -0.64 1.92 2.86 -0.49 -1.32 114.93 116.69 1wrl h MET 60 Ca -0.04 0.01 -0.00 0.00 -2.06 0.00 0.00 59.70 57.61 1wrl h MET 60 Cb 0.34 0.03 -0.03 0.00 0.06 0.00 0.00 31.60 32.00 1wrl h MET 60 CO 0.05 -0.09 0.39 0.82 1.06 0.00 0.00 176.91 179.14 1wrl h ILE 61 N -0.14 1.19 -0.12 -1.22 2.04 -1.04 -2.32 117.51 115.90 1wrl h ILE 61 Ca 0.09 -0.42 -0.09 0.00 1.00 0.00 0.00 64.86 65.44 1wrl h ILE 61 Cb 0.27 0.31 -0.01 0.00 -0.74 0.00 0.00 36.82 36.65 1wrl h ILE 61 CO -0.22 0.20 -0.31 0.44 0.00 0.00 0.00 178.15 178.26 1wrl h ASP 62 N 0.87 0.23 -0.51 1.72 3.32 -1.10 -2.01 116.42 118.95 1wrl h ASP 62 Ca 0.23 -0.08 0.15 0.00 0.02 0.00 0.00 57.03 57.35 1wrl h ASP 62 Cb -0.02 -0.06 -0.02 0.00 0.22 0.00 0.00 39.33 39.45 1wrl h ASP 62 CO -0.04 0.54 0.47 -0.08 -1.72 0.00 0.00 179.24 178.41 1wrl h GLU 63 N 0.21 0.00 0.00 3.56 4.81 -0.65 -2.34 114.58 120.17 1wrl h GLU 63 Ca 0.03 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.26 1wrl h GLU 63 Cb 0.65 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.03 1wrl h GLU 63 CO 0.05 0.00 -0.01 1.33 -0.73 0.00 0.00 179.01 179.65 1wrl n VAL 64 N -3.90 0.58 -2.24 0.32 0.24 -1.11 -4.87 118.33 107.35 1wrl n VAL 64 Ca 0.10 -0.58 -0.41 0.00 -2.04 0.00 0.00 64.34 61.40 1wrl n VAL 64 Cb 0.68 0.70 0.00 0.00 -1.47 0.00 0.00 33.84 33.75 1wrl n VAL 64 CO 0.00 0.00 0.00 -0.67 -2.14 0.00 0.00 176.83 174.02 1wrl n ASP 65 N -0.30 6.67 0.12 -1.34 4.64 -0.78 -4.77 116.55 120.79 1wrl n ASP 65 Ca 0.00 -3.18 0.10 0.00 -1.38 0.00 0.00 54.79 50.34 1wrl n ASP 65 Cb 0.37 -1.39 0.59 0.00 -1.04 0.00 0.00 41.12 39.65 1wrl n ASP 65 CO 0.00 0.00 0.00 -0.33 -0.82 0.00 0.00 177.20 176.05 1wrl h GLU 66 N 5.11 0.16 -0.29 -0.67 4.39 -1.90 -0.29 114.58 121.10 1wrl h GLU 66 Ca 0.53 -0.01 0.00 0.00 0.34 0.00 0.00 59.36 60.22 1wrl h GLU 66 Cb 0.46 -0.04 0.00 0.00 -0.10 0.00 0.00 28.75 29.08 1wrl h GLU 66 CO 1.52 0.10 0.00 -0.40 -1.16 0.00 0.00 179.01 179.07 1wrl n ASP 67 N -4.49 0.81 -3.31 1.42 5.75 -1.26 -4.94 116.55 110.52 1wrl n ASP 67 Ca 0.02 -2.03 -0.19 0.00 -0.01 0.00 0.00 54.79 52.59 1wrl n ASP 67 Cb 0.22 -0.17 0.02 0.00 -1.03 0.00 0.00 41.12 40.16 1wrl n ASP 67 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1wrl n GLY 68 N 0.54 -0.11 0.00 6.12 0.00 -0.12 -4.93 105.19 106.69 1wrl n GLY 68 Ca 0.04 0.60 0.00 0.00 0.00 0.00 0.00 46.02 46.66 1wrl n GLY 68 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1wrl n SER 69 N 0.53 0.00 0.00 1.61 3.41 -1.26 -4.98 113.62 112.93 1wrl n SER 69 Ca -0.04 -1.00 0.00 0.00 -0.26 0.00 0.00 58.87 57.57 1wrl n SER 69 Cb 0.57 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.52 1wrl n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1wrl n GLY 70 N 0.00 0.01 3.44 5.00 0.00 -1.26 -4.89 105.19 107.49 1wrl n GLY 70 Ca 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.80 1wrl n GLY 70 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1wrl s THR 71 N -1.04 1.70 -0.14 2.61 -4.23 -1.26 -4.71 115.64 108.56 1wrl s THR 71 Ca 0.00 -2.13 0.01 0.00 -1.18 0.00 0.00 61.69 58.39 1wrl s THR 71 Cb 0.00 -2.49 0.02 0.00 1.34 0.00 0.00 72.50 71.37 1wrl s THR 71 CO 0.00 -0.28 -0.15 -0.69 -0.54 0.00 0.00 174.62 172.96 1wrl s VAL 72 N -2.98 1.61 0.55 2.29 1.01 -0.75 -4.75 120.40 117.39 1wrl s VAL 72 Ca 0.30 -0.67 0.05 0.00 0.00 0.00 0.00 61.98 61.66 1wrl s VAL 72 Cb 0.04 -1.50 0.06 0.00 0.00 0.00 0.00 36.38 34.97 1wrl s VAL 72 CO 0.13 0.47 0.76 1.51 0.00 0.00 0.00 175.10 177.96 1wrl s ASP 73 N 1.38 5.17 0.22 3.32 3.84 -1.26 -1.58 116.67 127.77 1wrl s ASP 73 Ca 0.03 -0.37 -0.11 0.00 -0.00 0.00 0.00 52.55 52.10 1wrl s ASP 73 Cb -0.13 -0.40 0.32 0.00 -1.38 0.00 0.00 42.92 41.33 1wrl s ASP 73 CO -0.09 -1.21 1.63 0.15 -0.00 0.00 0.00 175.17 175.65 1wrl h PHE 74 N 0.14 -0.19 -0.89 2.11 3.57 -1.98 0.50 116.94 120.20 1wrl h PHE 74 Ca -0.38 0.06 0.05 0.00 3.53 0.00 0.00 57.97 61.22 1wrl h PHE 74 Cb 1.28 0.19 -0.06 0.00 2.79 0.00 0.00 35.95 40.16 1wrl h PHE 74 CO 0.29 -0.25 0.56 -0.44 -2.23 0.00 0.00 178.31 176.24 1wrl h ASP 75 N 0.05 0.92 1.05 0.41 3.45 -2.01 0.34 116.42 120.64 1wrl h ASP 75 Ca 0.35 0.00 -0.08 0.00 0.43 0.00 0.00 57.03 57.73 1wrl h ASP 75 Cb 0.57 -0.20 -0.01 0.00 -0.56 0.00 0.00 39.33 39.13 1wrl h ASP 75 CO -0.64 0.61 -0.38 -0.33 -1.57 0.00 0.00 179.24 176.93 1wrl h GLU 76 N 1.07 0.00 -0.28 3.56 5.08 -1.37 -3.15 114.58 119.48 1wrl h GLU 76 Ca 0.37 0.00 -0.12 0.00 -1.00 0.00 0.00 59.36 58.60 1wrl h GLU 76 Cb 0.07 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.32 1wrl h GLU 76 CO -0.14 0.38 -0.30 0.35 -1.00 0.00 0.00 179.01 178.30 1wrl h PHE 77 N 0.00 0.85 -0.92 4.33 3.57 0.19 -2.26 116.94 122.69 1wrl h PHE 77 Ca -0.00 -0.26 0.01 0.00 3.53 0.00 0.00 57.97 61.25 1wrl h PHE 77 Cb 1.01 -0.18 -0.05 0.00 2.79 0.00 0.00 35.95 39.53 1wrl h PHE 77 CO 0.00 1.01 0.60 -0.07 -2.23 0.00 0.00 178.31 177.62 1wrl h LEU 78 N 0.44 1.06 -0.35 0.59 3.38 -1.06 -0.31 115.31 119.07 1wrl h LEU 78 Ca 0.04 -0.03 -0.02 0.00 0.09 0.00 0.00 57.88 57.97 1wrl h LEU 78 Cb 0.87 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 41.34 1wrl h LEU 78 CO 0.07 0.77 0.15 0.58 0.09 0.00 0.00 178.44 180.11 1wrl h VAL 79 N 1.25 1.18 -0.83 1.22 2.07 -1.51 0.25 116.25 119.87 1wrl h VAL 79 Ca 0.34 -0.53 0.06 0.00 0.82 0.00 0.00 66.70 67.39 1wrl h VAL 79 Cb -0.14 0.88 -0.06 0.00 -1.52 0.00 0.00 31.29 30.45 1wrl h VAL 79 CO -0.07 0.19 0.51 -0.03 0.02 0.00 0.00 177.57 178.19 1wrl h MET 80 N 0.42 0.91 -0.03 1.57 1.85 -0.75 0.43 114.93 119.34 1wrl h MET 80 Ca 0.12 -0.06 -0.00 0.00 -0.61 0.00 0.00 59.70 59.15 1wrl h MET 80 Cb 0.16 -0.21 -0.00 0.00 0.43 0.00 0.00 31.60 31.98 1wrl h MET 80 CO -0.01 0.61 0.00 0.52 -0.40 0.00 0.00 176.91 177.63 1wrl h MET 81 N 0.94 0.05 0.58 0.39 2.07 -0.50 -3.01 114.93 115.45 1wrl h MET 81 Ca 0.36 -0.01 -0.03 0.00 -2.07 0.00 0.00 59.70 57.95 1wrl h MET 81 Cb 0.16 -0.01 0.01 0.00 -1.87 0.00 0.00 31.60 29.89 1wrl h MET 81 CO -0.17 0.30 -0.28 0.28 1.07 0.00 0.00 176.91 178.11 1wrl h VAL 82 N -0.21 0.42 0.00 -2.22 2.07 0.11 -3.33 116.25 113.10 1wrl h VAL 82 Ca 0.01 -0.04 0.00 0.00 0.82 0.00 0.00 66.70 67.49 1wrl h VAL 82 Cb 0.27 0.44 0.00 0.00 -1.52 0.00 0.00 31.29 30.48 1wrl h VAL 82 CO 0.00 0.01 0.00 0.54 0.02 0.00 0.00 177.57 178.14 1wrl n ARG 83 N -5.42 0.00 0.00 1.57 1.74 0.15 -5.09 116.66 109.61 1wrl n ARG 83 Ca -0.13 0.56 0.03 0.00 -0.77 0.00 0.00 57.85 57.55 1wrl n ARG 83 Cb 0.33 -1.22 0.21 0.00 -1.02 0.00 0.00 32.46 30.75 1wrl n ARG 83 CO 0.00 0.00 0.00 0.43 -1.52 0.00 0.00 177.63 176.54