#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wa8 n GLU 2 N 0.00 0.19 -2.20 0.00 2.13 -1.26 -5.00 120.64 114.51 1wa8 n GLU 2 Ca 0.00 0.26 -0.28 0.00 0.66 0.00 0.00 57.16 57.80 1wa8 n GLU 2 Cb 0.00 -1.03 0.04 0.00 0.27 0.00 0.00 31.44 30.72 1wa8 n GLU 2 CO 0.00 0.00 0.00 -1.64 -0.41 0.00 0.00 177.13 175.08 1wa8 s MET 3 N -1.59 2.84 -0.19 5.31 -1.94 -1.26 -5.02 119.30 117.45 1wa8 s MET 3 Ca -0.08 0.15 -0.13 0.00 -1.71 0.00 0.00 55.69 53.91 1wa8 s MET 3 Cb 0.01 -2.17 -0.21 0.00 2.01 0.00 0.00 34.83 34.47 1wa8 s MET 3 CO 0.12 -0.86 0.17 0.36 -0.01 0.00 0.00 175.02 174.80 1wa8 n LYS 4 N -2.76 0.65 0.00 2.03 2.85 -1.26 -4.94 118.16 114.72 1wa8 n LYS 4 Ca 0.06 0.39 0.00 0.00 -1.05 0.00 0.00 58.31 57.71 1wa8 n LYS 4 Cb 0.58 -1.69 0.00 0.00 -0.65 0.00 0.00 35.03 33.27 1wa8 n LYS 4 CO 0.00 0.00 0.00 0.25 -0.05 0.00 0.00 177.40 177.60 1wa8 n THR 5 N -3.97 0.00 0.00 0.58 -2.24 -1.26 -5.16 114.28 102.23 1wa8 n THR 5 Ca -0.36 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.42 1wa8 n THR 5 Cb 0.86 -0.10 0.00 0.00 -2.10 0.00 0.00 70.33 68.99 1wa8 n THR 5 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1wa8 n ASP 6 N -0.14 0.00 -0.12 3.42 10.43 -1.26 -4.95 116.55 123.93 1wa8 n ASP 6 Ca 0.00 0.00 -0.12 0.00 2.57 0.00 0.00 54.79 57.24 1wa8 n ASP 6 Cb 0.00 0.00 -0.03 0.00 1.84 0.00 0.00 41.12 42.93 1wa8 n ASP 6 CO 0.00 0.00 0.00 0.00 -1.07 0.00 0.00 177.20 176.13 1wa8 h ALA 7 N 0.00 0.50 -0.25 2.24 0.00 -1.96 0.21 119.26 120.01 1wa8 h ALA 7 Ca 0.00 -0.37 -0.00 0.00 0.00 0.00 0.00 54.91 54.54 1wa8 h ALA 7 Cb 0.00 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.66 1wa8 h ALA 7 CO 0.00 0.46 0.15 0.00 0.00 0.00 0.00 179.25 179.86 1wa8 h ALA 8 N 0.78 0.32 -0.58 0.00 0.00 -1.96 1.47 119.26 119.30 1wa8 h ALA 8 Ca 0.07 -0.05 -0.08 0.00 0.00 0.00 0.00 54.91 54.85 1wa8 h ALA 8 Cb 0.76 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.43 1wa8 h ALA 8 CO 0.06 -0.17 0.03 0.00 0.00 0.00 0.00 179.25 179.18 1wa8 h THR 9 N 0.31 1.26 -0.19 0.00 1.03 -1.91 0.37 112.91 113.79 1wa8 h THR 9 Ca 0.09 -1.07 -0.09 0.00 -0.01 0.00 0.00 66.41 65.33 1wa8 h THR 9 Cb 0.03 0.78 -0.00 0.00 -1.07 0.00 0.00 68.15 67.88 1wa8 h THR 9 CO -0.02 0.39 -0.23 -0.07 -0.01 0.00 0.00 175.52 175.58 1wa8 h LEU 10 N 0.91 0.54 -1.47 0.00 3.38 -0.11 -2.61 115.31 115.94 1wa8 h LEU 10 Ca 0.17 -0.50 -0.06 0.00 0.09 0.00 0.00 57.88 57.59 1wa8 h LEU 10 Cb 0.49 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 41.08 1wa8 h LEU 10 CO 0.02 0.93 -0.27 0.00 0.09 0.00 0.00 178.44 179.21 1wa8 h ALA 11 N 0.62 1.45 -0.62 1.53 0.00 0.22 2.66 119.26 125.12 1wa8 h ALA 11 Ca 0.02 -0.25 -0.07 0.00 0.00 0.00 0.00 54.91 54.62 1wa8 h ALA 11 Cb 0.79 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 18.51 1wa8 h ALA 11 CO 0.06 0.34 0.11 0.37 0.00 0.00 0.00 179.25 180.12 1wa8 h GLN 12 N 0.00 1.01 0.05 0.00 4.15 -0.02 0.26 115.11 120.56 1wa8 h GLN 12 Ca -0.00 -0.25 -0.37 0.00 0.77 0.00 0.00 58.65 58.79 1wa8 h GLN 12 Cb 0.51 -0.13 -0.05 0.00 0.21 0.00 0.00 27.48 28.03 1wa8 h GLN 12 CO 0.04 0.93 -2.15 0.39 -1.93 0.00 0.00 178.83 176.10 1wa8 n GLU 13 N -4.22 0.67 -0.07 1.69 1.02 -0.86 -4.04 120.64 114.83 1wa8 n GLU 13 Ca 0.04 0.26 -0.07 0.00 -0.02 0.00 0.00 57.16 57.37 1wa8 n GLU 13 Cb 0.28 -1.62 -0.01 0.00 -0.02 0.00 0.00 31.44 30.07 1wa8 n GLU 13 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1wa8 h ALA 14 N -0.17 0.20 -0.92 0.62 0.00 0.46 0.20 119.26 119.64 1wa8 h ALA 14 Ca -0.51 0.10 0.19 0.00 0.00 0.00 0.00 54.91 54.68 1wa8 h ALA 14 Cb 1.84 0.18 -0.11 0.00 0.00 0.00 0.00 17.79 19.70 1wa8 h ALA 14 CO -0.08 -0.45 0.49 0.78 0.00 0.00 0.00 179.25 179.98 1wa8 h GLY 15 N 0.02 1.58 1.92 0.00 0.00 -1.09 1.40 103.07 106.92 1wa8 h GLY 15 Ca 0.13 -0.27 -0.14 0.00 0.00 0.00 0.00 47.33 47.05 1wa8 h GLY 15 CO -0.26 -0.12 -0.62 -0.57 0.00 0.00 0.00 176.54 174.97 1wa8 h ASN 16 N 0.61 0.09 0.11 0.19 -1.24 -1.33 -3.20 115.58 110.81 1wa8 h ASN 16 Ca 0.54 -0.05 -0.01 0.00 0.71 0.00 0.00 56.30 57.49 1wa8 h ASN 16 Cb 0.87 -0.03 0.00 0.00 0.73 0.00 0.00 38.32 39.90 1wa8 h ASN 16 CO -0.42 0.69 -0.05 0.15 -1.29 0.00 0.00 177.43 176.51 1wa8 h PHE 17 N 0.06 -0.14 -1.32 0.67 3.57 0.30 -3.12 116.94 116.96 1wa8 h PHE 17 Ca -0.01 -0.00 0.46 0.00 3.53 0.00 0.00 57.97 61.95 1wa8 h PHE 17 Cb 1.11 0.05 -0.14 0.00 2.79 0.00 0.00 35.95 39.75 1wa8 h PHE 17 CO 0.01 0.35 0.83 0.93 -2.23 0.00 0.00 178.31 178.20 1wa8 h GLU 18 N -0.87 0.02 -0.35 1.11 5.08 0.15 2.51 114.58 122.22 1wa8 h GLU 18 Ca -0.02 -0.00 -0.17 0.00 -1.00 0.00 0.00 59.36 58.18 1wa8 h GLU 18 Cb 0.55 -0.01 -0.00 0.00 0.50 0.00 0.00 28.75 29.79 1wa8 h GLU 18 CO 0.02 0.01 -0.43 -0.09 -1.00 0.00 0.00 179.01 177.53 1wa8 h ARG 19 N 0.02 0.90 -0.52 2.33 2.43 -1.57 -1.43 114.38 116.54 1wa8 h ARG 19 Ca 0.87 -0.50 -0.06 0.00 -0.81 0.00 0.00 59.98 59.48 1wa8 h ARG 19 Cb 2.70 0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 32.26 1wa8 h ARG 19 CO -0.50 1.15 0.09 0.82 -1.51 0.00 0.00 179.97 180.01 1wa8 h ILE 20 N 0.73 1.25 -0.39 1.20 2.04 0.42 0.26 117.51 123.02 1wa8 h ILE 20 Ca 0.05 -0.94 -0.01 0.00 1.00 0.00 0.00 64.86 64.96 1wa8 h ILE 20 Cb 1.02 0.85 -0.02 0.00 -0.74 0.00 0.00 36.82 37.93 1wa8 h ILE 20 CO 0.10 0.34 0.21 -1.28 0.00 0.00 0.00 178.15 177.52 1wa8 h SER 21 N 0.75 0.49 0.13 1.72 0.87 -0.62 0.79 113.55 117.68 1wa8 h SER 21 Ca 0.16 -0.10 -0.01 0.00 -1.23 0.00 0.00 61.79 60.62 1wa8 h SER 21 Cb 0.40 -0.13 0.00 0.00 -0.44 0.00 0.00 62.40 62.23 1wa8 h SER 21 CO 0.01 0.45 -0.06 1.23 -0.53 0.00 0.00 176.83 177.93 1wa8 h GLY 22 N 0.50 -0.18 0.99 5.77 0.00 -1.03 -0.91 103.07 108.21 1wa8 h GLY 22 Ca 0.14 0.07 0.00 0.00 0.00 0.00 0.00 47.33 47.53 1wa8 h GLY 22 CO -0.02 -0.06 0.02 -0.55 0.00 0.00 0.00 176.54 175.92 1wa8 h ASP 23 N -0.42 0.03 -0.71 0.19 5.19 -0.38 0.28 116.42 120.59 1wa8 h ASP 23 Ca -0.02 -0.01 0.14 0.00 -0.62 0.00 0.00 57.03 56.52 1wa8 h ASP 23 Cb 0.34 -0.01 -0.10 0.00 0.18 0.00 0.00 39.33 39.75 1wa8 h ASP 23 CO 0.03 0.03 0.22 0.25 -3.12 0.00 0.00 179.24 176.65 1wa8 h LEU 24 N 0.02 0.13 -0.46 1.55 5.85 0.64 0.19 115.31 123.23 1wa8 h LEU 24 Ca 0.01 0.12 -0.06 0.00 0.84 0.00 0.00 57.88 58.79 1wa8 h LEU 24 Cb 0.01 0.14 -0.02 0.00 0.37 0.00 0.00 40.66 41.15 1wa8 h LEU 24 CO -0.00 0.04 0.06 0.50 -0.34 0.00 0.00 178.44 178.69 1wa8 h LYS 25 N 0.34 0.78 -0.14 1.25 3.64 -0.56 -1.38 116.57 120.51 1wa8 h LYS 25 Ca 0.39 -0.22 0.05 0.00 -1.27 0.00 0.00 60.65 59.60 1wa8 h LYS 25 Cb 0.61 -0.09 -0.06 0.00 -0.41 0.00 0.00 32.23 32.29 1wa8 h LYS 25 CO -0.44 0.80 -0.27 1.15 -2.27 0.00 0.00 179.45 178.43 1wa8 h THR 26 N 0.64 0.37 -0.40 1.00 2.02 0.23 0.16 112.91 116.93 1wa8 h THR 26 Ca 0.14 0.00 0.02 0.00 0.77 0.00 0.00 66.41 67.34 1wa8 h THR 26 Cb 0.41 0.37 -0.03 0.00 -1.74 0.00 0.00 68.15 67.16 1wa8 h THR 26 CO 0.01 0.00 0.23 1.56 0.37 0.00 0.00 175.52 177.69 1wa8 h GLN 27 N -0.33 0.45 -0.99 6.66 1.08 -0.78 -0.64 115.11 120.55 1wa8 h GLN 27 Ca 0.10 -0.03 0.15 0.00 -1.45 0.00 0.00 58.65 57.42 1wa8 h GLN 27 Cb 0.49 -0.10 -0.09 0.00 -0.05 0.00 0.00 27.48 27.72 1wa8 h GLN 27 CO -0.33 0.30 0.61 0.82 -0.95 0.00 0.00 178.83 179.28 1wa8 h ILE 28 N 0.46 0.83 -0.55 2.54 2.04 -0.39 0.19 117.51 122.63 1wa8 h ILE 28 Ca 0.16 -0.30 -0.09 0.00 1.00 0.00 0.00 64.86 65.63 1wa8 h ILE 28 Cb 0.02 -0.13 -0.02 0.00 -0.74 0.00 0.00 36.82 35.94 1wa8 h ILE 28 CO -0.08 0.16 -0.00 -0.78 0.00 0.00 0.00 178.15 177.45 1wa8 h ASP 29 N 0.89 0.96 -0.21 1.72 1.82 0.31 -0.64 116.42 121.27 1wa8 h ASP 29 Ca 0.52 -0.31 0.05 0.00 -0.39 0.00 0.00 57.03 56.91 1wa8 h ASP 29 Cb 0.64 -0.26 -0.05 0.00 0.68 0.00 0.00 39.33 40.34 1wa8 h ASP 29 CO -0.31 1.03 -0.11 1.56 -1.61 0.00 0.00 179.24 179.80 1wa8 h GLN 30 N 0.86 -0.09 0.58 0.28 1.08 0.79 0.30 115.11 118.91 1wa8 h GLN 30 Ca 0.16 0.01 -0.03 0.00 -1.45 0.00 0.00 58.65 57.33 1wa8 h GLN 30 Cb 0.54 0.02 0.01 0.00 -0.05 0.00 0.00 27.48 28.00 1wa8 h GLN 30 CO 0.03 -0.06 -0.28 0.28 -0.95 0.00 0.00 178.83 177.85 1wa8 h VAL 31 N -0.09 0.39 -1.06 -0.54 2.07 -1.08 1.79 116.25 117.72 1wa8 h VAL 31 Ca 0.12 -0.18 0.30 0.00 0.82 0.00 0.00 66.70 67.76 1wa8 h VAL 31 Cb 0.26 0.46 -0.12 0.00 -1.52 0.00 0.00 31.29 30.38 1wa8 h VAL 31 CO -0.27 0.03 0.66 -0.33 0.02 0.00 0.00 177.57 177.67 1wa8 h GLU 32 N -0.90 0.37 0.00 1.57 5.08 -0.82 1.81 114.58 121.70 1wa8 h GLU 32 Ca -0.08 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.25 1wa8 h GLU 32 Cb 0.64 -0.08 -0.00 0.00 0.50 0.00 0.00 28.75 29.80 1wa8 h GLU 32 CO 0.13 0.24 -0.09 1.03 -1.00 0.00 0.00 179.01 179.32 1wa8 h SER 33 N 0.38 0.00 -0.68 1.42 0.87 0.02 -3.26 113.55 112.29 1wa8 h SER 33 Ca 0.67 -0.57 0.11 0.00 -1.23 0.00 0.00 61.79 60.77 1wa8 h SER 33 Cb 1.64 0.00 -0.08 0.00 -0.44 0.00 0.00 62.40 63.52 1wa8 h SER 33 CO -0.43 0.84 0.27 0.74 -0.53 0.00 0.00 176.83 177.71 1wa8 h THR 34 N -1.00 0.73 -0.90 2.23 2.02 0.40 0.27 112.91 116.66 1wa8 h THR 34 Ca -0.02 -0.15 0.21 0.00 0.77 0.00 0.00 66.41 67.21 1wa8 h THR 34 Cb 0.63 0.25 -0.06 0.00 -1.74 0.00 0.00 68.15 67.23 1wa8 h THR 34 CO -0.01 0.08 0.60 0.00 0.37 0.00 0.00 175.52 176.56 1wa8 h ALA 35 N 1.47 2.24 -0.74 6.16 0.00 0.26 -0.01 119.26 128.64 1wa8 h ALA 35 Ca 0.35 0.02 0.17 0.00 0.00 0.00 0.00 54.91 55.44 1wa8 h ALA 35 Cb 0.47 -0.02 -0.13 0.00 0.00 0.00 0.00 17.79 18.11 1wa8 h ALA 35 CO -0.34 -0.52 0.01 0.78 0.00 0.00 0.00 179.25 179.17 1wa8 h GLY 36 N 0.38 0.82 1.69 0.00 0.00 -0.50 0.72 103.07 106.19 1wa8 h GLY 36 Ca 0.47 0.10 -0.09 0.00 0.00 0.00 0.00 47.33 47.81 1wa8 h GLY 36 CO -0.17 -0.27 -0.28 1.76 0.00 0.00 0.00 176.54 177.57 1wa8 h SER 37 N 0.11 0.36 0.36 0.19 0.02 -1.07 -1.82 113.55 111.70 1wa8 h SER 37 Ca 0.40 -0.12 -0.02 0.00 -0.84 0.00 0.00 61.79 61.21 1wa8 h SER 37 Cb 0.70 -0.10 0.00 0.00 0.14 0.00 0.00 62.40 63.14 1wa8 h SER 37 CO -0.65 0.64 -0.17 -0.07 -1.14 0.00 0.00 176.83 175.44 1wa8 h LEU 38 N 0.31 -0.41 -1.78 5.07 -0.00 0.36 -2.12 115.31 116.75 1wa8 h LEU 38 Ca 0.04 0.01 0.06 0.00 -0.00 0.00 0.00 57.88 58.00 1wa8 h LEU 38 Cb 0.67 0.11 -0.01 0.00 -0.00 0.00 0.00 40.66 41.42 1wa8 h LEU 38 CO 0.05 -0.23 0.47 0.06 -0.00 0.00 0.00 178.44 178.79 1wa8 h GLN 39 N -0.60 0.00 -0.08 1.13 -0.00 -0.30 2.20 115.11 117.46 1wa8 h GLN 39 Ca -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.60 1wa8 h GLN 39 Cb 0.37 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 27.85 1wa8 h GLN 39 CO 0.08 0.00 0.00 0.41 -0.00 0.00 0.00 178.83 179.32 1wa8 n GLY 40 N -1.36 0.06 2.70 0.06 0.00 -0.69 -4.62 105.19 101.34 1wa8 n GLY 40 Ca 0.03 -0.42 -0.20 0.00 0.00 0.00 0.00 46.02 45.43 1wa8 n GLY 40 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1wa8 s GLN 41 N -1.91 0.28 0.34 1.61 -0.44 0.74 -5.02 119.66 115.25 1wa8 s GLN 41 Ca 0.36 -0.20 -0.17 0.00 -2.50 0.00 0.00 55.36 52.84 1wa8 s GLN 41 Cb 0.19 -0.83 0.06 0.00 -1.64 0.00 0.00 33.01 30.79 1wa8 s GLN 41 CO 0.30 -0.99 0.85 -1.58 0.50 0.00 0.00 175.29 174.37 1wa8 s TRP 42 N 2.29 0.10 0.00 1.67 0.23 -1.26 -4.78 118.94 117.21 1wa8 s TRP 42 Ca 0.09 -0.72 0.00 0.00 -2.03 0.00 0.00 56.10 53.44 1wa8 s TRP 42 Cb -0.15 0.81 0.00 0.00 0.03 0.00 0.00 33.47 34.16 1wa8 s TRP 42 CO -0.32 -1.42 0.00 0.54 0.96 0.00 0.00 176.95 176.71 1wa8 n ARG 43 N -0.57 0.00 -0.41 4.98 5.12 -1.26 -4.89 116.66 119.62 1wa8 n ARG 43 Ca -0.07 0.00 -0.05 0.00 -1.93 0.00 0.00 57.85 55.80 1wa8 n ARG 43 Cb 0.60 0.00 -0.07 0.00 -1.16 0.00 0.00 32.46 31.83 1wa8 n ARG 43 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1wa8 n GLY 44 N 0.00 1.82 4.41 -0.13 0.00 -1.26 -4.39 105.19 105.64 1wa8 n GLY 44 Ca 0.00 -0.48 0.00 0.00 0.00 0.00 0.00 46.02 45.54 1wa8 n GLY 44 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wa8 n ALA 45 N 2.72 0.00 0.27 4.61 0.00 -1.26 -4.70 120.51 122.15 1wa8 n ALA 45 Ca 0.17 0.00 0.18 0.00 0.00 0.00 0.00 53.44 53.79 1wa8 n ALA 45 Cb 0.38 -0.50 0.92 0.00 0.00 0.00 0.00 19.45 20.25 1wa8 n ALA 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1wa8 h ALA 46 N 0.00 1.50 0.11 0.00 0.00 -1.95 -1.27 119.26 117.65 1wa8 h ALA 46 Ca 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 1wa8 h ALA 46 Cb 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.80 1wa8 h ALA 46 CO 0.00 -0.25 -0.05 0.78 0.00 0.00 0.00 179.25 179.72 1wa8 h GLY 47 N 0.00 -0.15 0.39 0.00 0.00 -1.86 -0.36 103.07 101.09 1wa8 h GLY 47 Ca 0.05 0.06 0.18 0.00 0.00 0.00 0.00 47.33 47.61 1wa8 h GLY 47 CO -0.00 -0.06 0.63 -0.91 0.00 0.00 0.00 176.54 176.20 1wa8 h THR 48 N -0.37 0.32 0.04 4.70 1.35 -1.87 2.76 112.91 119.84 1wa8 h THR 48 Ca -0.01 0.00 -0.09 0.00 -0.55 0.00 0.00 66.41 65.76 1wa8 h THR 48 Cb 0.11 0.51 0.01 0.00 -1.73 0.00 0.00 68.15 67.05 1wa8 h THR 48 CO 0.02 0.00 -0.36 0.00 -0.25 0.00 0.00 175.52 174.94 1wa8 h ALA 49 N 1.32 -0.01 0.12 6.62 0.00 -1.28 -2.93 119.26 123.12 1wa8 h ALA 49 Ca 0.30 -0.54 -0.01 0.00 0.00 0.00 0.00 54.91 54.66 1wa8 h ALA 49 Cb 1.55 0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.38 1wa8 h ALA 49 CO -0.00 0.16 -0.06 0.00 0.00 0.00 0.00 179.25 179.35 1wa8 h ALA 50 N 0.15 -0.17 -1.57 0.00 0.00 0.15 -2.73 119.26 115.09 1wa8 h ALA 50 Ca -0.06 -0.04 0.47 0.00 0.00 0.00 0.00 54.91 55.29 1wa8 h ALA 50 Cb 1.19 0.06 -0.09 0.00 0.00 0.00 0.00 17.79 18.95 1wa8 h ALA 50 CO 0.07 -0.15 1.10 0.37 0.00 0.00 0.00 179.25 180.63 1wa8 h GLN 51 N -1.04 0.04 -0.07 0.00 -0.00 0.44 1.78 115.11 116.26 1wa8 h GLN 51 Ca -0.02 -0.00 -0.13 0.00 -0.00 0.00 0.00 58.65 58.50 1wa8 h GLN 51 Cb 0.13 -0.01 0.01 0.00 0.00 0.00 0.00 27.48 27.61 1wa8 h GLN 51 CO 0.03 0.03 -0.47 0.00 0.00 0.00 0.00 178.83 178.41 1wa8 h ALA 52 N 1.30 0.16 0.62 3.38 0.00 -1.56 -1.02 119.26 122.14 1wa8 h ALA 52 Ca 0.81 -0.50 -0.03 0.00 0.00 0.00 0.00 54.91 55.19 1wa8 h ALA 52 Cb 3.00 -0.00 0.01 0.00 0.00 0.00 0.00 17.79 20.80 1wa8 h ALA 52 CO -0.15 0.32 -0.30 0.00 0.00 0.00 0.00 179.25 179.12 1wa8 h ALA 53 N 0.43 -0.83 -0.90 0.00 0.00 0.28 -0.21 119.26 118.03 1wa8 h ALA 53 Ca -0.04 -0.20 0.15 0.00 0.00 0.00 0.00 54.91 54.81 1wa8 h ALA 53 Cb 1.13 0.32 -0.07 0.00 0.00 0.00 0.00 17.79 19.17 1wa8 h ALA 53 CO 0.10 -0.90 0.58 -0.24 0.00 0.00 0.00 179.25 178.79 1wa8 h VAL 54 N -0.98 0.83 0.51 0.00 3.04 -0.47 0.68 116.25 119.86 1wa8 h VAL 54 Ca -0.09 -0.24 -0.02 0.00 -1.01 0.00 0.00 66.70 65.34 1wa8 h VAL 54 Cb 0.68 0.07 0.00 0.00 -2.01 0.00 0.00 31.29 30.03 1wa8 h VAL 54 CO 0.14 0.13 -0.25 0.58 -1.01 0.00 0.00 177.57 177.16 1wa8 h VAL 55 N 0.70 0.48 0.04 1.51 2.07 -0.82 0.64 116.25 120.87 1wa8 h VAL 55 Ca 0.46 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.97 1wa8 h VAL 55 Cb 0.73 0.48 0.00 0.00 -1.52 0.00 0.00 31.29 30.98 1wa8 h VAL 55 CO -0.21 0.00 -0.02 0.03 0.02 0.00 0.00 177.57 177.39 1wa8 h ARG 56 N -0.70 -0.05 -0.78 1.57 -0.00 0.26 -2.31 114.38 112.37 1wa8 h ARG 56 Ca -0.07 0.00 0.09 0.00 -0.50 0.00 0.00 59.98 59.51 1wa8 h ARG 56 Cb 0.54 0.01 -0.07 0.00 0.00 0.00 0.00 29.97 30.45 1wa8 h ARG 56 CO 0.11 0.06 0.43 0.35 0.00 0.00 0.00 179.97 180.92 1wa8 h PHE 57 N -0.15 0.78 0.40 3.04 3.57 0.41 -1.00 116.94 123.99 1wa8 h PHE 57 Ca -0.01 0.03 -0.01 0.00 3.53 0.00 0.00 57.97 61.52 1wa8 h PHE 57 Cb 0.13 -0.23 -0.03 0.00 2.79 0.00 0.00 35.95 38.61 1wa8 h PHE 57 CO -0.04 0.31 -0.45 1.96 -2.23 0.00 0.00 178.31 177.86 1wa8 h GLN 58 N 0.73 -0.84 -0.38 1.11 1.08 0.56 1.44 115.11 118.81 1wa8 h GLN 58 Ca 0.38 0.06 0.11 0.00 -1.45 0.00 0.00 58.65 57.75 1wa8 h GLN 58 Cb 0.35 0.19 -0.02 0.00 -0.05 0.00 0.00 27.48 27.96 1wa8 h GLN 58 CO -0.25 -0.56 0.32 0.93 -0.95 0.00 0.00 178.83 178.33 1wa8 h GLU 59 N -0.87 0.00 0.00 1.46 4.39 -0.99 0.52 114.58 119.09 1wa8 h GLU 59 Ca -0.04 0.00 -0.18 0.00 0.34 0.00 0.00 59.36 59.48 1wa8 h GLU 59 Cb 0.78 0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 29.40 1wa8 h GLU 59 CO -0.09 0.00 -1.03 0.00 -1.16 0.00 0.00 179.01 176.73 1wa8 h ALA 60 N 1.71 0.58 0.69 3.43 0.00 0.24 -3.16 119.26 122.74 1wa8 h ALA 60 Ca 0.18 -0.84 -0.03 0.00 0.00 0.00 0.00 54.91 54.23 1wa8 h ALA 60 Cb 0.83 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.66 1wa8 h ALA 60 CO -0.00 1.04 -0.49 0.00 0.00 0.00 0.00 179.25 179.80 1wa8 h ALA 61 N 1.24 -1.19 -0.18 0.00 0.00 0.71 0.61 119.26 120.45 1wa8 h ALA 61 Ca -0.08 -0.23 0.05 0.00 0.00 0.00 0.00 54.91 54.65 1wa8 h ALA 61 Cb 1.65 0.63 -0.05 0.00 0.00 0.00 0.00 17.79 20.02 1wa8 h ALA 61 CO 0.09 -1.19 -0.12 -2.95 0.00 0.00 0.00 179.25 175.07 1wa8 h ASN 62 N -1.12 -0.40 -0.78 0.00 7.08 -1.60 0.73 115.58 119.48 1wa8 h ASN 62 Ca -0.09 0.09 0.15 0.00 -3.08 0.00 0.00 56.30 53.37 1wa8 h ASN 62 Cb 0.92 0.21 -0.05 0.00 -2.08 0.00 0.00 38.32 37.32 1wa8 h ASN 62 CO 0.05 -0.16 0.52 0.50 -2.08 0.00 0.00 177.43 176.26 1wa8 h LYS 63 N -0.12 0.43 -0.01 4.14 1.63 -1.46 0.97 116.57 122.14 1wa8 h LYS 63 Ca 0.11 -0.03 -0.23 0.00 -0.85 0.00 0.00 60.65 59.65 1wa8 h LYS 63 Cb 0.28 -0.10 0.01 0.00 -0.60 0.00 0.00 32.23 31.82 1wa8 h LYS 63 CO -0.26 0.28 -0.95 1.96 -3.45 0.00 0.00 179.45 177.03 1wa8 h GLN 64 N 0.44 0.49 -0.34 1.90 1.08 0.29 -2.12 115.11 116.85 1wa8 h GLN 64 Ca 0.39 -0.52 -0.16 0.00 -1.45 0.00 0.00 58.65 56.91 1wa8 h GLN 64 Cb 0.87 0.14 -0.01 0.00 -0.05 0.00 0.00 27.48 28.44 1wa8 h GLN 64 CO -0.13 1.16 -0.43 0.87 -0.95 0.00 0.00 178.83 179.34 1wa8 h LYS 65 N 0.28 0.87 0.05 1.46 6.56 0.34 0.62 116.57 126.74 1wa8 h LYS 65 Ca -0.09 -0.48 -0.00 0.00 -1.06 0.00 0.00 60.65 59.02 1wa8 h LYS 65 Cb 1.59 0.03 0.00 0.00 -0.57 0.00 0.00 32.23 33.28 1wa8 h LYS 65 CO 0.17 1.12 -0.02 0.37 -2.06 0.00 0.00 179.45 179.03 1wa8 h GLN 66 N 0.70 -0.07 0.00 3.15 -0.00 0.79 1.25 115.11 120.93 1wa8 h GLN 66 Ca 0.05 0.00 -0.12 0.00 -0.00 0.00 0.00 58.65 58.58 1wa8 h GLN 66 Cb 1.02 0.01 -0.02 0.00 0.00 0.00 0.00 27.48 28.50 1wa8 h GLN 66 CO 0.10 0.11 -0.57 1.49 0.00 0.00 0.00 178.83 179.96 1wa8 h GLU 67 N -0.23 0.00 -0.01 1.69 4.57 -1.37 0.56 114.58 119.79 1wa8 h GLU 67 Ca -0.01 0.00 -0.23 0.00 -1.18 0.00 0.00 59.36 57.94 1wa8 h GLU 67 Cb 0.20 0.00 0.01 0.00 -0.16 0.00 0.00 28.75 28.80 1wa8 h GLU 67 CO 0.01 0.57 -0.93 1.25 -1.18 0.00 0.00 179.01 178.73 1wa8 h LEU 68 N 0.00 0.61 0.01 1.64 5.85 0.52 -2.20 115.31 121.74 1wa8 h LEU 68 Ca -0.01 -0.48 -0.00 0.00 0.84 0.00 0.00 57.88 58.24 1wa8 h LEU 68 Cb 1.04 -0.19 0.00 0.00 0.37 0.00 0.00 40.66 41.89 1wa8 h LEU 68 CO 0.07 1.27 -0.01 -0.78 -0.34 0.00 0.00 178.44 178.66 1wa8 h ASP 69 N 0.28 -0.01 -0.65 1.25 3.58 0.17 -2.74 116.42 118.30 1wa8 h ASP 69 Ca -0.08 -0.79 0.13 0.00 0.42 0.00 0.00 57.03 56.71 1wa8 h ASP 69 Cb 1.57 0.00 -0.10 0.00 1.72 0.00 0.00 39.33 42.52 1wa8 h ASP 69 CO 0.17 0.83 0.10 1.05 -2.88 0.00 0.00 179.24 178.51 1wa8 h GLU 70 N -0.91 0.21 -0.45 0.28 4.11 0.03 0.66 114.58 118.50 1wa8 h GLU 70 Ca -0.00 -0.01 0.01 0.00 0.07 0.00 0.00 59.36 59.42 1wa8 h GLU 70 Cb 0.80 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.98 1wa8 h GLU 70 CO 0.00 0.14 0.30 0.82 0.07 0.00 0.00 179.01 180.34 1wa8 h ILE 71 N 0.21 1.11 0.00 -1.06 2.04 -1.49 1.28 117.51 119.60 1wa8 h ILE 71 Ca 0.35 -0.21 -0.02 0.00 1.00 0.00 0.00 64.86 65.98 1wa8 h ILE 71 Cb 0.56 0.45 -0.00 0.00 -0.74 0.00 0.00 36.82 37.09 1wa8 h ILE 71 CO -0.48 0.11 -0.08 0.77 0.00 0.00 0.00 178.15 178.47 1wa8 h SER 72 N 0.60 0.00 0.69 1.72 4.64 -0.53 -1.74 113.55 118.94 1wa8 h SER 72 Ca 0.17 0.00 -0.10 0.00 -0.47 0.00 0.00 61.79 61.39 1wa8 h SER 72 Cb -0.06 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.01 1wa8 h SER 72 CO -0.04 0.08 -1.38 0.41 -0.87 0.00 0.00 176.83 175.03 1wa8 n THR 73 N -3.36 0.84 0.27 2.95 -1.04 0.20 -3.81 114.28 110.34 1wa8 n THR 73 Ca -0.01 -0.62 0.15 0.00 -2.04 0.00 0.00 64.05 61.52 1wa8 n THR 73 Cb 0.25 -0.49 0.76 0.00 -1.82 0.00 0.00 70.33 69.03 1wa8 n THR 73 CO 0.00 0.00 0.00 0.78 -0.64 0.00 0.00 175.07 175.21 1wa8 h ASN 74 N 0.00 0.00 0.49 8.00 2.35 0.25 -2.78 115.58 123.88 1wa8 h ASN 74 Ca -0.10 0.00 -0.02 0.00 -0.55 0.00 0.00 56.30 55.62 1wa8 h ASN 74 Cb 1.33 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.70 1wa8 h ASN 74 CO 0.02 0.09 -0.23 0.40 -1.65 0.00 0.00 177.43 176.06 1wa8 h ILE 75 N 0.00 0.31 -0.84 2.81 1.08 -1.63 -2.21 117.51 117.04 1wa8 h ILE 75 Ca -0.00 -0.49 0.23 0.00 -0.39 0.00 0.00 64.86 64.21 1wa8 h ILE 75 Cb 0.37 0.46 -0.04 0.00 -3.07 0.00 0.00 36.82 34.54 1wa8 h ILE 75 CO 0.01 0.05 0.59 0.03 -0.69 0.00 0.00 178.15 178.15 1wa8 h ARG 76 N -1.02 0.07 0.00 2.37 -0.00 -1.52 1.54 114.38 115.82 1wa8 h ARG 76 Ca -0.07 -0.00 0.00 0.00 -0.50 0.00 0.00 59.98 59.41 1wa8 h ARG 76 Cb 0.59 -0.02 0.00 0.00 0.00 0.00 0.00 29.97 30.54 1wa8 h ARG 76 CO 0.11 0.05 0.00 1.96 0.00 0.00 0.00 179.97 182.09 1wa8 h GLN 77 N 0.07 0.00 0.00 0.04 1.08 -1.30 -2.64 115.11 112.36 1wa8 h GLN 77 Ca 0.40 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.60 1wa8 h GLN 77 Cb 1.50 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.93 1wa8 h GLN 77 CO -0.04 0.00 0.00 0.00 -0.95 0.00 0.00 178.83 177.84 1wa8 h ALA 78 N 2.27 1.00 0.00 3.87 0.00 0.29 -3.46 119.26 123.22 1wa8 h ALA 78 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1wa8 h ALA 78 Cb 0.68 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.47 1wa8 h ALA 78 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.66 1wa8 n GLY 79 N 1.05 1.42 3.07 0.00 0.00 -1.00 -5.01 105.19 104.72 1wa8 n GLY 79 Ca 0.04 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.71 1wa8 n GLY 79 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1wa8 s VAL 80 N -2.00 3.46 0.00 1.61 0.11 -1.19 -4.76 120.40 117.63 1wa8 s VAL 80 Ca 0.00 -3.01 0.00 0.00 -2.93 0.00 0.00 61.98 56.04 1wa8 s VAL 80 Cb 0.00 -3.29 0.00 0.00 -1.53 0.00 0.00 36.38 31.56 1wa8 s VAL 80 CO 0.00 -0.86 0.58 0.00 -3.33 0.00 0.00 175.10 171.49 1wa8 n GLN 81 N 3.43 0.53 -3.62 1.54 10.64 -1.26 -3.39 117.38 125.25 1wa8 n GLN 81 Ca 0.07 -0.67 -0.13 0.00 -1.83 0.00 0.00 57.00 54.45 1wa8 n GLN 81 Cb 0.37 -0.59 -0.12 0.00 -0.86 0.00 0.00 30.24 29.04 1wa8 n GLN 81 CO 0.00 0.00 0.00 1.52 -1.83 0.00 0.00 177.06 176.75 1wa8 s TYR 82 N -0.18 -0.50 0.00 2.61 1.13 -1.26 -4.99 117.35 114.15 1wa8 s TYR 82 Ca 0.00 0.98 0.00 0.00 -1.41 0.00 0.00 57.07 56.64 1wa8 s TYR 82 Cb 0.00 -0.01 0.00 0.00 -1.10 0.00 0.00 41.96 40.85 1wa8 s TYR 82 CO 0.00 -0.43 0.00 -1.13 -2.51 0.00 0.00 175.55 171.48 1wa8 n SER 83 N 5.36 0.00 -0.56 -0.18 3.41 -1.26 -4.83 113.62 115.56 1wa8 n SER 83 Ca -0.06 0.00 0.06 0.00 -0.26 0.00 0.00 58.87 58.61 1wa8 n SER 83 Cb 0.50 0.07 0.19 0.00 -0.26 0.00 0.00 64.21 64.71 1wa8 n SER 83 CO 0.00 0.00 0.00 -2.11 -0.16 0.00 0.00 175.04 172.77 1wa8 n ARG 84 N -2.20 1.70 -0.36 4.33 0.00 -1.26 -4.34 116.66 114.53 1wa8 n ARG 84 Ca 0.00 -1.09 0.03 0.00 -0.00 0.00 0.00 57.85 56.80 1wa8 n ARG 84 Cb 0.00 -1.27 0.11 0.00 -0.00 0.00 0.00 32.46 31.29 1wa8 n ARG 84 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1wa8 h ALA 85 N 3.66 0.49 -0.59 2.89 0.00 -1.96 1.51 119.26 125.26 1wa8 h ALA 85 Ca 0.00 0.35 0.10 0.00 0.00 0.00 0.00 54.91 55.36 1wa8 h ALA 85 Cb 0.42 0.84 -0.08 0.00 0.00 0.00 0.00 17.79 18.96 1wa8 h ALA 85 CO 0.00 -0.46 0.15 -0.44 0.00 0.00 0.00 179.25 178.50 1wa8 h ASP 86 N -0.00 0.06 -0.86 0.00 3.32 -1.97 0.39 116.42 117.36 1wa8 h ASP 86 Ca 0.43 0.10 0.24 0.00 0.02 0.00 0.00 57.03 57.82 1wa8 h ASP 86 Cb 0.68 0.12 -0.04 0.00 0.22 0.00 0.00 39.33 40.31 1wa8 h ASP 86 CO -1.01 0.04 0.61 -0.08 -1.72 0.00 0.00 179.24 177.09 1wa8 h GLU 87 N 0.29 0.08 0.19 3.56 4.22 0.18 0.58 114.58 123.68 1wa8 h GLU 87 Ca 0.31 -0.00 -0.01 0.00 0.08 0.00 0.00 59.36 59.73 1wa8 h GLU 87 Cb 0.43 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.67 1wa8 h GLU 87 CO -0.37 0.05 -0.09 1.49 -2.18 0.00 0.00 179.01 177.92 1wa8 h GLU 88 N 0.08 -0.24 -0.81 1.92 4.57 0.56 -2.85 114.58 117.81 1wa8 h GLU 88 Ca 0.42 0.02 -0.16 0.00 -1.18 0.00 0.00 59.36 58.46 1wa8 h GLU 88 Cb 1.54 0.06 -0.09 0.00 -0.16 0.00 0.00 28.75 30.09 1wa8 h GLU 88 CO -0.04 0.02 0.20 0.94 -1.18 0.00 0.00 179.01 178.94 1wa8 n GLN 89 N -5.10 3.17 0.00 1.92 7.27 -0.02 -3.38 117.38 121.25 1wa8 n GLN 89 Ca -0.09 -2.35 0.00 0.00 0.07 0.00 0.00 57.00 54.63 1wa8 n GLN 89 Cb 0.20 -2.01 0.00 0.00 2.41 0.00 0.00 30.24 30.84 1wa8 n GLN 89 CO 0.00 0.00 0.00 0.94 0.07 0.00 0.00 177.06 178.07 1wa8 n GLN 90 N -0.01 0.00 0.00 3.69 -0.06 0.18 -4.53 117.38 116.65 1wa8 n GLN 90 Ca 0.31 0.57 0.00 0.00 -2.00 0.00 0.00 57.00 55.87 1wa8 n GLN 90 Cb 1.14 -1.04 0.00 0.00 -4.06 0.00 0.00 30.24 26.29 1wa8 n GLN 90 CO 0.00 0.00 0.00 1.04 -0.20 0.00 0.00 177.06 177.90 1wa8 n GLN 91 N -1.38 0.00 0.00 3.69 6.02 -1.26 -5.04 117.38 119.41 1wa8 n GLN 91 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.99 1wa8 n GLN 91 Cb 0.00 -0.03 0.00 0.00 1.02 0.00 0.00 30.24 31.23 1wa8 n GLN 91 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1wa8 n ALA 92 N -1.48 1.93 -3.16 -1.58 0.00 -1.26 -4.97 120.51 109.98 1wa8 n ALA 92 Ca 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 53.44 53.17 1wa8 n ALA 92 Cb 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.39 1wa8 n ALA 92 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 177.50 178.97 1wa8 n LEU 93 N -0.93 4.18 0.18 0.00 -0.00 -1.26 -4.77 117.00 114.40 1wa8 n LEU 93 Ca 0.00 -5.58 0.12 0.00 -0.00 0.00 0.00 56.01 50.56 1wa8 n LEU 93 Cb 0.00 -0.62 0.65 0.00 -0.00 0.00 0.00 43.42 43.45 1wa8 n LEU 93 CO 0.00 2.22 0.87 0.77 -0.00 0.00 0.00 177.39 181.25 1wa8 h SER 94 N 3.54 0.00 0.00 1.45 4.64 -1.84 0.30 113.55 121.64 1wa8 h SER 94 Ca 0.16 0.00 -0.02 0.00 -0.47 0.00 0.00 61.79 61.47 1wa8 h SER 94 Cb 0.57 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.66 1wa8 h SER 94 CO 0.83 0.00 -0.17 -1.28 -0.87 0.00 0.00 176.83 175.34 1wa8 h SER 95 N 0.00 0.00 -0.57 4.97 0.87 -1.88 -3.34 113.55 113.60 1wa8 h SER 95 Ca 0.00 -0.32 -0.25 0.00 -1.23 0.00 0.00 61.79 59.99 1wa8 h SER 95 Cb 0.04 0.00 -0.15 0.00 -0.44 0.00 0.00 62.40 61.86 1wa8 h SER 95 CO 0.00 0.75 0.31 1.67 -0.53 0.00 0.00 176.83 179.04 1wa8 n GLN 96 N -4.68 2.23 -0.84 2.24 7.27 -0.93 -4.98 117.38 117.70 1wa8 n GLN 96 Ca -0.06 -1.95 -0.35 0.00 0.07 0.00 0.00 57.00 54.71 1wa8 n GLN 96 Cb 0.22 -1.82 0.09 0.00 2.41 0.00 0.00 30.24 31.15 1wa8 n GLN 96 CO 0.00 0.00 0.00 -0.12 0.07 0.00 0.00 177.06 177.01 1wa8 n MET 97 N -0.31 -0.76 -0.56 3.69 1.56 0.10 -4.96 117.12 115.87 1wa8 n MET 97 Ca 0.33 -0.22 -0.15 0.00 -0.27 0.00 0.00 57.70 57.40 1wa8 n MET 97 Cb 1.16 -1.31 0.12 0.00 2.15 0.00 0.00 33.22 35.34 1wa8 n MET 97 CO 0.00 0.00 0.00 0.41 -0.73 0.00 0.00 175.97 175.65 1wa8 n GLY 98 N 2.84 -2.47 0.00 -5.12 0.00 -1.26 -5.07 105.19 94.11 1wa8 n GLY 98 Ca -0.01 -1.49 0.00 0.00 0.00 0.00 0.00 46.02 44.52 1wa8 n GLY 98 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01