#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 0.25 -1.19 0.00 4.71 -1.26 -5.04 120.64 118.11 1wa8 n GLU 2 Ca 0.00 0.10 -0.29 0.00 -0.01 0.00 0.00 57.16 56.96 1wa8 n GLU 2 Cb 0.00 -0.90 0.17 0.00 -1.01 0.00 0.00 31.44 29.71 1wa8 n GLU 2 CO 0.00 0.00 0.00 -1.64 0.09 0.00 0.00 177.13 175.58 1wa8 s MET 3 N -2.23 0.45 -0.01 3.49 -1.94 -1.26 -5.01 119.30 112.79 1wa8 s MET 3 Ca -0.14 0.50 -0.04 0.00 -1.71 0.00 0.00 55.69 54.30 1wa8 s MET 3 Cb 0.02 -1.74 -0.02 0.00 2.01 0.00 0.00 34.83 35.10 1wa8 s MET 3 CO 0.20 -2.71 0.43 -0.22 -0.01 0.00 0.00 175.02 172.71 1wa8 h LYS 4 N -1.88 -0.14 0.00 2.03 3.64 -1.96 -3.47 116.57 114.80 1wa8 h LYS 4 Ca -0.54 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 58.85 1wa8 h LYS 4 Cb 1.33 0.03 0.00 0.00 -0.41 0.00 0.00 32.23 33.18 1wa8 h LYS 4 CO 0.58 -0.09 0.00 -2.37 -2.27 0.00 0.00 179.45 175.30 1wa8 n THR 5 N -2.86 0.00 0.00 1.00 5.66 -1.26 -5.15 114.28 111.66 1wa8 n THR 5 Ca -0.02 0.03 0.00 0.00 -3.05 0.00 0.00 64.05 61.01 1wa8 n THR 5 Cb 0.06 -0.74 0.00 0.00 -1.55 0.00 0.00 70.33 68.10 1wa8 n THR 5 CO 0.00 0.00 0.00 0.47 -3.05 0.00 0.00 175.07 172.49 1wa8 n ASP 6 N -1.46 0.00 -0.05 1.09 10.43 -1.26 -4.97 116.55 120.33 1wa8 n ASP 6 Ca 0.00 0.00 -0.13 0.00 2.57 0.00 0.00 54.79 57.23 1wa8 n ASP 6 Cb 0.00 0.00 -0.07 0.00 1.84 0.00 0.00 41.12 42.89 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 0.20 -0.30 2.24 0.00 -1.90 -0.18 119.26 119.32 1wa8 h ALA 7 Ca 0.00 -0.28 0.04 0.00 0.00 0.00 0.00 54.91 54.67 1wa8 h ALA 7 Cb 0.00 -0.05 -0.04 0.00 0.00 0.00 0.00 17.79 17.70 1wa8 h ALA 7 CO 0.00 0.02 0.06 0.00 0.00 0.00 0.00 179.25 179.33 1wa8 h ALA 8 N 0.65 0.31 0.49 0.00 0.00 -1.95 1.59 119.26 120.35 1wa8 h ALA 8 Ca 0.03 0.06 -0.02 0.00 0.00 0.00 0.00 54.91 54.98 1wa8 h ALA 8 Cb 0.58 0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.44 1wa8 h ALA 8 CO 0.02 -0.35 -0.28 0.00 0.00 0.00 0.00 179.25 178.65 1wa8 h THR 9 N 0.16 0.43 -0.84 0.00 1.03 -1.92 1.46 112.91 113.25 1wa8 h THR 9 Ca 0.14 0.00 0.02 0.00 -0.01 0.00 0.00 66.41 66.55 1wa8 h THR 9 Cb 0.15 0.43 -0.04 0.00 -1.07 0.00 0.00 68.15 67.62 1wa8 h THR 9 CO -0.19 0.00 0.55 -0.07 -0.01 0.00 0.00 175.52 175.81 1wa8 h LEU 10 N -0.72 0.94 -0.94 0.00 3.38 -0.70 0.14 115.31 117.42 1wa8 h LEU 10 Ca -0.06 -0.02 -0.10 0.00 0.09 0.00 0.00 57.88 57.79 1wa8 h LEU 10 Cb 0.57 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 41.08 1wa8 h LEU 10 CO 0.08 0.67 -0.47 0.00 0.09 0.00 0.00 178.44 178.81 1wa8 h ALA 11 N 1.49 1.05 -0.01 1.53 0.00 0.28 2.12 119.26 125.71 1wa8 h ALA 11 Ca 0.31 -0.43 -0.16 0.00 0.00 0.00 0.00 54.91 54.63 1wa8 h ALA 11 Cb -0.09 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 17.61 1wa8 h ALA 11 CO -0.08 0.59 -0.74 1.96 0.00 0.00 0.00 179.25 180.98 1wa8 h GLN 12 N 0.00 0.11 0.00 0.00 7.50 0.42 -2.49 115.11 120.66 1wa8 h GLN 12 Ca -0.00 -0.10 -0.35 0.00 0.50 0.00 0.00 58.65 58.69 1wa8 h GLN 12 Cb 0.93 0.02 -0.05 0.00 0.05 0.00 0.00 27.48 28.43 1wa8 h GLN 12 CO 0.06 0.80 -1.92 0.39 -1.50 0.00 0.00 178.83 176.67 1wa8 n GLU 13 N -3.72 0.58 0.07 1.46 1.02 0.26 -4.01 120.64 116.30 1wa8 n GLU 13 Ca -0.02 0.42 0.21 0.00 -0.02 0.00 0.00 57.16 57.75 1wa8 n GLU 13 Cb 0.72 -1.62 0.74 0.00 -0.02 0.00 0.00 31.44 31.26 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 -0.75 2.20 -0.01 0.62 0.00 0.33 0.80 119.26 122.46 1wa8 h ALA 14 Ca -0.53 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.36 1wa8 h ALA 14 Cb 1.47 0.03 -0.00 0.00 0.00 0.00 0.00 17.79 19.29 1wa8 h ALA 14 CO -0.32 -0.67 -0.00 0.78 0.00 0.00 0.00 179.25 179.04 1wa8 h GLY 15 N 0.00 0.02 2.00 0.00 0.00 -1.58 0.13 103.07 103.64 1wa8 h GLY 15 Ca 0.21 -0.02 -0.04 0.00 0.00 0.00 0.00 47.33 47.48 1wa8 h GLY 15 CO -0.00 0.02 -0.21 3.45 0.00 0.00 0.00 176.54 179.79 1wa8 h ASN 16 N -0.33 0.00 0.18 0.19 7.08 -1.05 -3.07 115.58 118.58 1wa8 h ASN 16 Ca 0.00 0.00 -0.01 0.00 -3.08 0.00 0.00 56.30 53.21 1wa8 h ASN 16 Cb 0.36 0.00 0.00 0.00 -2.08 0.00 0.00 38.32 36.60 1wa8 h ASN 16 CO 0.00 0.21 -0.08 0.15 -2.08 0.00 0.00 177.43 175.63 1wa8 h PHE 17 N 0.00 -0.22 -1.50 4.14 3.57 -0.86 -3.12 116.94 118.95 1wa8 h PHE 17 Ca -0.00 -0.01 0.48 0.00 3.53 0.00 0.00 57.97 61.97 1wa8 h PHE 17 Cb 0.49 0.07 -0.11 0.00 2.79 0.00 0.00 35.95 39.19 1wa8 h PHE 17 CO 0.00 0.19 1.01 0.39 -2.23 0.00 0.00 178.31 177.67 1wa8 n GLU 18 N -4.93 -0.02 -0.04 1.11 1.02 0.43 0.31 120.64 118.51 1wa8 n GLU 18 Ca -0.07 1.12 -0.15 0.00 -0.02 0.00 0.00 57.16 58.03 1wa8 n GLU 18 Cb 0.25 -2.33 -0.07 0.00 -0.02 0.00 0.00 31.44 29.27 1wa8 n GLU 18 CO 0.00 0.00 0.00 -0.09 1.18 0.00 0.00 177.13 178.22 1wa8 h ARG 19 N 0.00 0.62 -0.23 3.49 2.43 -1.57 -1.33 114.38 117.79 1wa8 h ARG 19 Ca 0.85 -0.45 -0.01 0.00 -0.81 0.00 0.00 59.98 59.56 1wa8 h ARG 19 Cb 2.98 0.08 -0.01 0.00 -0.42 0.00 0.00 29.97 32.60 1wa8 h ARG 19 CO -0.29 1.07 0.12 0.82 -1.51 0.00 0.00 179.97 180.18 1wa8 h ILE 20 N 0.28 1.12 -0.62 1.20 2.04 0.49 0.46 117.51 122.48 1wa8 h ILE 20 Ca -0.02 -0.34 0.01 0.00 1.00 0.00 0.00 64.86 65.52 1wa8 h ILE 20 Cb 1.11 0.93 -0.03 0.00 -0.74 0.00 0.00 36.82 38.10 1wa8 h ILE 20 CO 0.11 0.12 0.41 -1.28 0.00 0.00 0.00 178.15 177.50 1wa8 h SER 21 N 0.25 0.70 0.75 1.72 0.87 -0.90 0.51 113.55 117.45 1wa8 h SER 21 Ca 0.08 -0.02 -0.04 0.00 -1.23 0.00 0.00 61.79 60.59 1wa8 h SER 21 Cb 0.08 -0.17 0.01 0.00 -0.44 0.00 0.00 62.40 61.88 1wa8 h SER 21 CO -0.01 0.51 -0.36 1.23 -0.53 0.00 0.00 176.83 177.66 1wa8 h GLY 22 N 0.83 -1.06 0.26 5.77 0.00 -0.87 -0.47 103.07 107.54 1wa8 h GLY 22 Ca 0.23 0.39 0.09 0.00 0.00 0.00 0.00 47.33 48.04 1wa8 h GLY 22 CO -0.05 -0.38 0.01 -1.80 0.00 0.00 0.00 176.54 174.32 1wa8 h ASP 23 N -1.24 -0.17 -0.36 0.19 1.82 -0.03 0.70 116.42 117.34 1wa8 h ASP 23 Ca -0.10 0.11 0.08 0.00 -0.39 0.00 0.00 57.03 56.72 1wa8 h ASP 23 Cb 0.78 0.18 -0.07 0.00 0.68 0.00 0.00 39.33 40.89 1wa8 h ASP 23 CO 0.17 -0.05 -0.14 0.25 -1.61 0.00 0.00 179.24 177.86 1wa8 h LEU 24 N 0.13 -0.48 -0.61 2.28 5.85 0.04 0.22 115.31 122.73 1wa8 h LEU 24 Ca 0.23 0.13 -0.02 0.00 0.84 0.00 0.00 57.88 59.06 1wa8 h LEU 24 Cb 0.34 0.28 -0.03 0.00 0.37 0.00 0.00 40.66 41.62 1wa8 h LEU 24 CO -0.37 -0.17 0.32 0.50 -0.34 0.00 0.00 178.44 178.37 1wa8 h LYS 25 N -0.07 0.86 -0.20 1.25 3.64 0.42 -0.37 116.57 122.11 1wa8 h LYS 25 Ca 0.18 -0.11 0.05 0.00 -1.27 0.00 0.00 60.65 59.50 1wa8 h LYS 25 Cb 0.34 -0.16 -0.06 0.00 -0.41 0.00 0.00 32.23 31.94 1wa8 h LYS 25 CO -0.41 0.67 -0.20 1.15 -2.27 0.00 0.00 179.45 178.40 1wa8 h THR 26 N 0.83 0.47 -0.64 1.00 2.02 0.21 0.26 112.91 117.07 1wa8 h THR 26 Ca 0.21 0.00 -0.01 0.00 0.77 0.00 0.00 66.41 67.38 1wa8 h THR 26 Cb 0.08 0.47 -0.03 0.00 -1.74 0.00 0.00 68.15 66.93 1wa8 h THR 26 CO -0.03 0.00 0.36 1.56 0.37 0.00 0.00 175.52 177.78 1wa8 h GLN 27 N -0.22 0.89 -0.85 6.66 1.08 -0.38 -0.77 115.11 121.51 1wa8 h GLN 27 Ca 0.12 -0.10 0.07 0.00 -1.45 0.00 0.00 58.65 57.30 1wa8 h GLN 27 Cb 0.41 -0.18 -0.06 0.00 -0.05 0.00 0.00 27.48 27.60 1wa8 h GLN 27 CO -0.33 0.66 0.55 0.82 -0.95 0.00 0.00 178.83 179.59 1wa8 h ILE 28 N 0.87 1.03 -0.46 2.54 2.04 -0.03 -0.10 117.51 123.40 1wa8 h ILE 28 Ca 0.23 -0.31 -0.14 0.00 1.00 0.00 0.00 64.86 65.63 1wa8 h ILE 28 Cb 0.03 0.03 -0.01 0.00 -0.74 0.00 0.00 36.82 36.13 1wa8 h ILE 28 CO -0.04 0.17 -0.25 -0.78 0.00 0.00 0.00 178.15 177.25 1wa8 h ASP 29 N 0.92 1.02 -0.43 1.72 1.82 0.34 -1.30 116.42 120.52 1wa8 h ASP 29 Ca 0.37 -0.41 0.07 0.00 -0.39 0.00 0.00 57.03 56.67 1wa8 h ASP 29 Cb 0.27 -0.28 -0.06 0.00 0.68 0.00 0.00 39.33 39.94 1wa8 h ASP 29 CO -0.14 1.21 0.10 1.56 -1.61 0.00 0.00 179.24 180.36 1wa8 h GLN 30 N 0.84 0.23 0.33 0.28 1.08 0.37 0.14 115.11 118.38 1wa8 h GLN 30 Ca 0.10 -0.01 -0.02 0.00 -1.45 0.00 0.00 58.65 57.27 1wa8 h GLN 30 Cb 0.84 -0.05 0.00 0.00 -0.05 0.00 0.00 27.48 28.22 1wa8 h GLN 30 CO 0.07 0.15 -0.16 0.28 -0.95 0.00 0.00 178.83 178.23 1wa8 h VAL 31 N 0.24 0.68 -1.04 -0.54 2.07 -1.19 1.31 116.25 117.78 1wa8 h VAL 31 Ca 0.21 -0.42 0.29 0.00 0.82 0.00 0.00 66.70 67.59 1wa8 h VAL 31 Cb 0.25 0.90 -0.13 0.00 -1.52 0.00 0.00 31.29 30.80 1wa8 h VAL 31 CO -0.26 0.08 0.62 -0.33 0.02 0.00 0.00 177.57 177.71 1wa8 h GLU 32 N -0.68 0.41 0.00 1.57 5.08 -0.83 1.76 114.58 121.89 1wa8 h GLU 32 Ca -0.05 -0.02 -0.02 0.00 -1.00 0.00 0.00 59.36 58.27 1wa8 h GLU 32 Cb 0.48 -0.09 -0.00 0.00 0.50 0.00 0.00 28.75 29.63 1wa8 h GLU 32 CO 0.07 0.27 -0.12 1.03 -1.00 0.00 0.00 179.01 179.27 1wa8 h SER 33 N 0.42 0.00 -0.58 1.42 0.87 -0.45 -3.27 113.55 111.97 1wa8 h SER 33 Ca 0.68 -0.61 0.10 0.00 -1.23 0.00 0.00 61.79 60.73 1wa8 h SER 33 Cb 1.54 0.00 -0.08 0.00 -0.44 0.00 0.00 62.40 63.41 1wa8 h SER 33 CO -0.47 0.87 0.13 0.74 -0.53 0.00 0.00 176.83 177.57 1wa8 h THR 34 N -1.00 0.67 -0.72 2.23 2.02 0.29 0.43 112.91 116.83 1wa8 h THR 34 Ca -0.03 -0.09 0.21 0.00 0.77 0.00 0.00 66.41 67.27 1wa8 h THR 34 Cb 0.69 0.38 -0.03 0.00 -1.74 0.00 0.00 68.15 67.45 1wa8 h THR 34 CO -0.02 0.05 0.52 0.00 0.37 0.00 0.00 175.52 176.44 1wa8 h ALA 35 N 1.45 2.68 -0.69 6.16 0.00 0.25 -0.50 119.26 128.62 1wa8 h ALA 35 Ca 0.30 -0.03 0.15 0.00 0.00 0.00 0.00 54.91 55.33 1wa8 h ALA 35 Cb 0.43 0.05 -0.12 0.00 0.00 0.00 0.00 17.79 18.15 1wa8 h ALA 35 CO -0.37 -0.89 -0.02 0.78 0.00 0.00 0.00 179.25 178.74 1wa8 h GLY 36 N 0.00 0.71 1.63 0.00 0.00 -0.17 0.59 103.07 105.82 1wa8 h GLY 36 Ca 0.34 0.12 -0.08 0.00 0.00 0.00 0.00 47.33 47.71 1wa8 h GLY 36 CO -0.00 -0.25 -0.20 1.76 0.00 0.00 0.00 176.54 177.85 1wa8 h SER 37 N 0.09 0.44 0.34 0.19 0.02 -1.17 -0.85 113.55 112.61 1wa8 h SER 37 Ca 0.36 -0.13 -0.02 0.00 -0.84 0.00 0.00 61.79 61.16 1wa8 h SER 37 Cb 0.61 -0.12 0.00 0.00 0.14 0.00 0.00 62.40 63.03 1wa8 h SER 37 CO -0.62 0.65 -0.17 -0.07 -1.14 0.00 0.00 176.83 175.49 1wa8 h LEU 38 N 0.40 -0.39 -1.94 5.07 -0.00 -0.04 -1.20 115.31 117.20 1wa8 h LEU 38 Ca 0.07 0.01 0.10 0.00 -0.00 0.00 0.00 57.88 58.06 1wa8 h LEU 38 Cb 0.58 0.10 -0.01 0.00 -0.00 0.00 0.00 40.66 41.33 1wa8 h LEU 38 CO 0.04 -0.22 0.44 0.06 -0.00 0.00 0.00 178.44 178.76 1wa8 h GLN 39 N -0.58 0.00 -0.07 1.13 -0.00 -0.15 1.77 115.11 117.21 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 0.36 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 27.84 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 -1.44 0.05 2.63 0.06 0.00 -0.33 -4.62 105.19 101.56 1wa8 n GLY 40 Ca 0.06 -0.42 -0.24 0.00 0.00 0.00 0.00 46.02 45.41 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 -1.92 0.25 -0.09 1.61 -0.44 0.60 -5.01 119.66 114.66 1wa8 s GLN 41 Ca 0.36 -0.36 -0.30 0.00 -2.50 0.00 0.00 55.36 52.56 1wa8 s GLN 41 Cb 0.20 -0.95 0.07 0.00 -1.64 0.00 0.00 33.01 30.69 1wa8 s GLN 41 CO 0.31 -1.02 0.68 -1.58 0.50 0.00 0.00 175.29 174.18 1wa8 s TRP 42 N 2.21 -0.68 -0.24 1.67 0.23 -1.25 -4.74 118.94 116.14 1wa8 s TRP 42 Ca 0.09 1.26 -0.11 0.00 -2.03 0.00 0.00 56.10 55.31 1wa8 s TRP 42 Cb -0.15 0.38 -0.11 0.00 0.03 0.00 0.00 33.47 33.62 1wa8 s TRP 42 CO -0.35 -0.57 -0.30 0.54 0.96 0.00 0.00 176.95 177.23 1wa8 n ARG 43 N 1.23 0.51 -3.63 4.98 1.74 -1.26 -4.93 116.66 115.30 1wa8 n ARG 43 Ca -0.18 0.22 -0.04 0.00 -0.77 0.00 0.00 57.85 57.07 1wa8 n ARG 43 Cb 0.57 -1.36 -0.06 0.00 -1.02 0.00 0.00 32.46 30.59 1wa8 n ARG 43 CO 0.00 0.00 0.00 0.20 -1.52 0.00 0.00 177.63 176.31 1wa8 s GLY 44 N -5.49 0.10 0.00 -0.13 0.00 -1.26 -4.96 107.32 95.58 1wa8 s GLY 44 Ca -0.33 2.94 0.00 0.00 0.00 0.00 0.00 44.72 47.32 1wa8 s GLY 44 CO 0.43 1.47 0.00 0.00 0.00 0.00 0.00 173.10 175.00 1wa8 n ALA 45 N 1.11 0.00 -0.26 3.20 0.00 -1.26 -4.16 120.51 119.14 1wa8 n ALA 45 Ca -0.07 0.00 0.19 0.00 0.00 0.00 0.00 53.44 53.57 1wa8 n ALA 45 Cb 0.58 0.00 0.50 0.00 0.00 0.00 0.00 19.45 20.53 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 2.19 0.22 0.00 0.00 -1.97 0.68 119.26 120.39 1wa8 h ALA 46 Ca 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 1wa8 h ALA 46 Cb 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.77 1wa8 h ALA 46 CO 0.00 -0.50 -0.11 0.78 0.00 0.00 0.00 179.25 179.42 1wa8 h GLY 47 N 0.42 -0.31 1.37 0.00 0.00 -1.91 0.72 103.07 103.36 1wa8 h GLY 47 Ca 0.50 0.12 0.09 0.00 0.00 0.00 0.00 47.33 48.03 1wa8 h GLY 47 CO -0.20 -0.11 0.23 -0.91 0.00 0.00 0.00 176.54 175.54 1wa8 h THR 48 N -0.33 0.84 0.08 4.70 1.35 -1.79 1.78 112.91 119.54 1wa8 h THR 48 Ca -0.03 0.00 -0.00 0.00 -0.55 0.00 0.00 66.41 65.83 1wa8 h THR 48 Cb 0.23 0.84 0.00 0.00 -1.73 0.00 0.00 68.15 67.50 1wa8 h THR 48 CO 0.05 0.00 -0.04 0.00 -0.25 0.00 0.00 175.52 175.28 1wa8 h ALA 49 N 1.84 -0.11 0.15 6.62 0.00 0.47 -1.14 119.26 127.10 1wa8 h ALA 49 Ca 0.15 -0.24 -0.01 0.00 0.00 0.00 0.00 54.91 54.81 1wa8 h ALA 49 Cb 0.60 0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.43 1wa8 h ALA 49 CO -0.00 -0.31 -0.07 0.00 0.00 0.00 0.00 179.25 178.87 1wa8 h ALA 50 N 0.22 -0.21 -0.45 0.00 0.00 0.15 -2.16 119.26 116.82 1wa8 h ALA 50 Ca -0.01 -0.22 0.08 0.00 0.00 0.00 0.00 54.91 54.76 1wa8 h ALA 50 Cb 0.51 0.08 -0.09 0.00 0.00 0.00 0.00 17.79 18.29 1wa8 h ALA 50 CO 0.02 -0.37 -0.42 0.37 0.00 0.00 0.00 179.25 178.85 1wa8 h GLN 51 N -0.69 -0.28 -0.03 0.00 -0.00 0.26 1.48 115.11 115.84 1wa8 h GLN 51 Ca -0.02 0.02 0.01 0.00 -0.00 0.00 0.00 58.65 58.66 1wa8 h GLN 51 Cb 0.50 0.06 -0.00 0.00 0.00 0.00 0.00 27.48 28.04 1wa8 h GLN 51 CO 0.03 -0.19 0.05 0.00 0.00 0.00 0.00 178.83 178.72 1wa8 h ALA 52 N 0.51 1.41 0.07 3.38 0.00 -1.25 0.92 119.26 124.30 1wa8 h ALA 52 Ca 0.15 -0.00 -0.00 0.00 0.00 0.00 0.00 54.91 55.06 1wa8 h ALA 52 Cb 0.57 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.37 1wa8 h ALA 52 CO -0.60 -0.07 -0.03 0.00 0.00 0.00 0.00 179.25 178.55 1wa8 h ALA 53 N 1.93 -0.09 -1.01 0.00 0.00 0.22 -1.99 119.26 118.31 1wa8 h ALA 53 Ca 0.01 -0.11 0.02 0.00 0.00 0.00 0.00 54.91 54.84 1wa8 h ALA 53 Cb 0.11 0.04 -0.05 0.00 0.00 0.00 0.00 17.79 17.88 1wa8 h ALA 53 CO -0.00 -0.09 0.66 -0.24 0.00 0.00 0.00 179.25 179.58 1wa8 h VAL 54 N -1.01 1.22 0.18 0.00 3.04 0.18 0.47 116.25 120.33 1wa8 h VAL 54 Ca -0.01 -0.45 -0.01 0.00 -1.01 0.00 0.00 66.70 65.22 1wa8 h VAL 54 Cb 0.24 -0.22 0.00 0.00 -2.01 0.00 0.00 31.29 29.30 1wa8 h VAL 54 CO 0.02 0.24 -0.09 1.62 -1.01 0.00 0.00 177.57 178.35 1wa8 h VAL 55 N 1.32 0.82 -0.58 1.51 3.04 0.75 1.13 116.25 124.24 1wa8 h VAL 55 Ca 0.39 0.00 -0.01 0.00 -1.01 0.00 0.00 66.70 66.06 1wa8 h VAL 55 Cb -0.08 0.82 -0.03 0.00 -2.01 0.00 0.00 31.29 30.00 1wa8 h VAL 55 CO -0.10 0.00 0.31 0.03 -1.01 0.00 0.00 177.57 176.80 1wa8 h ARG 56 N -0.24 0.82 -0.60 4.17 -0.00 -0.76 -1.76 114.38 116.01 1wa8 h ARG 56 Ca -0.02 -0.10 -0.09 0.00 -0.50 0.00 0.00 59.98 59.27 1wa8 h ARG 56 Cb 0.19 -0.16 -0.02 0.00 0.00 0.00 0.00 29.97 29.98 1wa8 h ARG 56 CO 0.04 0.64 0.03 0.35 0.00 0.00 0.00 179.97 181.02 1wa8 h PHE 57 N 0.79 1.10 0.73 3.04 3.57 0.24 -2.08 116.94 124.33 1wa8 h PHE 57 Ca 0.20 -0.17 -0.03 0.00 3.53 0.00 0.00 57.97 61.50 1wa8 h PHE 57 Cb 0.06 -0.29 -0.00 0.00 2.79 0.00 0.00 35.95 38.51 1wa8 h PHE 57 CO -0.01 0.96 -0.46 1.96 -2.23 0.00 0.00 178.31 178.54 1wa8 h GLN 58 N 0.94 -1.08 -0.73 1.11 1.08 0.17 1.44 115.11 118.05 1wa8 h GLN 58 Ca 0.18 0.07 0.16 0.00 -1.45 0.00 0.00 58.65 57.61 1wa8 h GLN 58 Cb 0.50 0.24 -0.05 0.00 -0.05 0.00 0.00 27.48 28.13 1wa8 h GLN 58 CO 0.02 -0.72 0.50 0.93 -0.95 0.00 0.00 178.83 178.61 1wa8 h GLU 59 N -1.12 0.31 0.00 1.46 4.39 -1.31 0.49 114.58 118.80 1wa8 h GLU 59 Ca -0.10 -0.02 -0.18 0.00 0.34 0.00 0.00 59.36 59.41 1wa8 h GLU 59 Cb 0.90 -0.07 -0.03 0.00 -0.10 0.00 0.00 28.75 29.46 1wa8 h GLU 59 CO 0.09 0.21 -0.84 0.00 -1.16 0.00 0.00 179.01 177.30 1wa8 h ALA 60 N 1.65 0.50 -0.29 3.43 0.00 -0.66 -3.08 119.26 120.81 1wa8 h ALA 60 Ca 0.36 -0.77 0.04 0.00 0.00 0.00 0.00 54.91 54.54 1wa8 h ALA 60 Cb 0.94 -0.14 -0.04 0.00 0.00 0.00 0.00 17.79 18.56 1wa8 h ALA 60 CO -0.10 1.06 0.05 0.00 0.00 0.00 0.00 179.25 180.26 1wa8 h ALA 61 N 1.16 0.29 -0.10 0.00 0.00 0.70 0.14 119.26 121.44 1wa8 h ALA 61 Ca -0.01 0.06 -0.00 0.00 0.00 0.00 0.00 54.91 54.96 1wa8 h ALA 61 Cb 1.60 0.08 -0.00 0.00 0.00 0.00 0.00 17.79 19.46 1wa8 h ALA 61 CO 0.11 -0.36 0.05 -0.91 0.00 0.00 0.00 179.25 178.14 1wa8 h ASN 62 N 0.15 0.13 -1.00 0.00 2.35 -1.47 0.60 115.58 116.33 1wa8 h ASN 62 Ca 0.13 -0.10 0.24 0.00 -0.55 0.00 0.00 56.30 56.02 1wa8 h ASN 62 Cb 0.15 -0.03 -0.09 0.00 0.05 0.00 0.00 38.32 38.39 1wa8 h ASN 62 CO -0.18 0.19 0.64 0.50 -1.65 0.00 0.00 177.43 176.94 1wa8 h LYS 63 N 0.06 0.43 -0.07 0.81 1.63 -1.32 0.39 116.57 118.50 1wa8 h LYS 63 Ca 0.04 -0.03 -0.15 0.00 -0.85 0.00 0.00 60.65 59.66 1wa8 h LYS 63 Cb 0.10 -0.10 0.01 0.00 -0.60 0.00 0.00 32.23 31.64 1wa8 h LYS 63 CO -0.01 0.29 -0.54 1.96 -3.45 0.00 0.00 179.45 177.70 1wa8 h GLN 64 N 0.45 0.49 -0.83 1.90 1.08 -0.17 -2.24 115.11 115.79 1wa8 h GLN 64 Ca 0.56 -0.43 0.06 0.00 -1.45 0.00 0.00 58.65 57.39 1wa8 h GLN 64 Cb 1.34 0.10 -0.05 0.00 -0.05 0.00 0.00 27.48 28.82 1wa8 h GLN 64 CO -0.28 1.07 0.54 0.87 -0.95 0.00 0.00 178.83 180.08 1wa8 h LYS 65 N 0.05 0.92 0.30 1.46 6.56 0.17 0.65 116.57 126.68 1wa8 h LYS 65 Ca -0.05 -0.06 -0.01 0.00 -1.06 0.00 0.00 60.65 59.47 1wa8 h LYS 65 Cb 1.21 -0.21 0.00 0.00 -0.57 0.00 0.00 32.23 32.66 1wa8 h LYS 65 CO 0.11 0.61 -0.14 0.37 -2.06 0.00 0.00 179.45 178.34 1wa8 h GLN 66 N 0.95 -0.38 0.00 3.15 5.75 -0.38 -0.61 115.11 123.59 1wa8 h GLN 66 Ca 0.35 0.03 -0.01 0.00 -0.15 0.00 0.00 58.65 58.86 1wa8 h GLN 66 Cb 0.17 0.09 -0.00 0.00 1.07 0.00 0.00 27.48 28.80 1wa8 h GLN 66 CO -0.12 -0.07 -0.07 0.93 -2.65 0.00 0.00 178.83 176.85 1wa8 h GLU 67 N -0.73 0.00 0.19 1.69 3.07 -0.93 0.61 114.58 118.48 1wa8 h GLU 67 Ca -0.04 0.00 -0.01 0.00 -0.50 0.00 0.00 59.36 58.81 1wa8 h GLU 67 Cb 0.49 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.40 1wa8 h GLU 67 CO 0.07 0.07 -0.09 -0.07 -1.40 0.00 0.00 179.01 177.58 1wa8 h LEU 68 N 0.00 -0.22 0.10 1.33 3.38 0.53 -1.78 115.31 118.66 1wa8 h LEU 68 Ca -0.00 -0.31 -0.01 0.00 0.09 0.00 0.00 57.88 57.65 1wa8 h LEU 68 Cb 0.18 0.06 0.00 0.00 0.09 0.00 0.00 40.66 40.99 1wa8 h LEU 68 CO 0.01 0.27 -0.05 -0.78 0.09 0.00 0.00 178.44 177.98 1wa8 h ASP 69 N -0.80 -0.12 -0.79 -0.43 1.82 -0.71 0.35 116.42 115.75 1wa8 h ASP 69 Ca -0.03 -0.28 0.19 0.00 -0.39 0.00 0.00 57.03 56.52 1wa8 h ASP 69 Cb 0.52 0.03 -0.13 0.00 0.68 0.00 0.00 39.33 40.43 1wa8 h ASP 69 CO 0.04 0.23 0.10 1.05 -1.61 0.00 0.00 179.24 179.05 1wa8 h GLU 70 N -0.48 0.15 -0.13 0.28 4.11 0.11 1.73 114.58 120.37 1wa8 h GLU 70 Ca -0.01 -0.01 -0.10 0.00 0.07 0.00 0.00 59.36 59.31 1wa8 h GLU 70 Cb 0.39 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.61 1wa8 h GLU 70 CO 0.02 0.10 -0.31 0.82 0.07 0.00 0.00 179.01 179.72 1wa8 h ILE 71 N 0.16 1.38 0.00 -1.06 2.04 -1.21 0.29 117.51 119.10 1wa8 h ILE 71 Ca 0.45 -1.60 -0.00 0.00 1.00 0.00 0.00 64.86 64.71 1wa8 h ILE 71 Cb 0.83 2.08 -0.00 0.00 -0.74 0.00 0.00 36.82 38.99 1wa8 h ILE 71 CO -0.64 0.47 -0.01 0.77 0.00 0.00 0.00 178.15 178.74 1wa8 h SER 72 N 0.02 0.00 0.47 1.72 4.64 0.24 -0.94 113.55 119.70 1wa8 h SER 72 Ca -0.00 0.00 -0.28 0.00 -0.47 0.00 0.00 61.79 61.04 1wa8 h SER 72 Cb 0.91 0.00 -0.05 0.00 -0.31 0.00 0.00 62.40 62.96 1wa8 h SER 72 CO 0.07 0.01 -1.73 0.41 -0.87 0.00 0.00 176.83 174.72 1wa8 n THR 73 N -3.84 1.50 0.04 2.95 -1.04 0.57 -3.90 114.28 110.56 1wa8 n THR 73 Ca -0.03 -0.78 0.22 0.00 -2.04 0.00 0.00 64.05 61.42 1wa8 n THR 73 Cb 0.10 -0.92 0.73 0.00 -1.82 0.00 0.00 70.33 68.42 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 -0.08 8.00 2.35 0.10 0.32 115.58 126.27 1wa8 h ASN 74 Ca -0.29 0.00 -0.09 0.00 -0.55 0.00 0.00 56.30 55.37 1wa8 h ASN 74 Cb 1.96 0.00 0.00 0.00 0.05 0.00 0.00 38.32 40.33 1wa8 h ASN 74 CO 0.07 0.00 -0.30 0.40 -1.65 0.00 0.00 177.43 175.95 1wa8 h ILE 75 N 0.00 1.41 -0.93 2.81 1.08 -1.65 -1.67 117.51 118.56 1wa8 h ILE 75 Ca 0.24 -1.68 0.09 0.00 -0.39 0.00 0.00 64.86 63.12 1wa8 h ILE 75 Cb 1.18 2.27 -0.07 0.00 -3.07 0.00 0.00 36.82 37.13 1wa8 h ILE 75 CO -0.00 0.48 0.60 0.03 -0.69 0.00 0.00 178.15 178.57 1wa8 h ARG 76 N -0.13 0.93 0.00 2.37 -0.00 -0.57 0.23 114.38 117.20 1wa8 h ARG 76 Ca -0.02 -0.06 -0.03 0.00 -0.50 0.00 0.00 59.98 59.38 1wa8 h ARG 76 Cb 0.94 -0.21 -0.00 0.00 0.00 0.00 0.00 29.97 30.69 1wa8 h ARG 76 CO 0.06 0.62 -0.13 1.96 0.00 0.00 0.00 179.97 182.48 1wa8 h GLN 77 N 0.96 0.00 0.00 0.04 4.20 -1.27 -2.87 115.11 116.17 1wa8 h GLN 77 Ca 0.43 0.00 0.00 0.00 0.06 0.00 0.00 58.65 59.14 1wa8 h GLN 77 Cb 0.37 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.15 1wa8 h GLN 77 CO -0.19 0.13 0.00 0.00 -0.67 0.00 0.00 178.83 178.10 1wa8 h ALA 78 N 1.87 1.00 0.00 3.87 0.00 0.44 -3.45 119.26 123.00 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 0.92 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.71 1wa8 h ALA 78 CO 0.02 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.68 1wa8 n GLY 79 N -0.63 1.45 3.36 0.00 0.00 -1.08 -5.00 105.19 103.29 1wa8 n GLY 79 Ca -0.02 0.00 -0.46 0.00 0.00 0.00 0.00 46.02 45.54 1wa8 n GLY 79 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1wa8 s VAL 80 N -2.00 5.36 -0.00 1.61 1.01 -1.15 -4.64 120.40 120.59 1wa8 s VAL 80 Ca 0.00 -2.15 0.00 0.00 0.00 0.00 0.00 61.98 59.83 1wa8 s VAL 80 Cb 0.00 -4.53 0.00 0.00 0.00 0.00 0.00 36.38 31.85 1wa8 s VAL 80 CO 0.00 -1.13 0.55 0.00 0.00 0.00 0.00 175.10 174.52 1wa8 n GLN 81 N 4.72 0.15 -3.28 2.72 10.64 -1.26 -4.43 117.38 126.64 1wa8 n GLN 81 Ca 0.13 -0.58 -0.11 0.00 -1.83 0.00 0.00 57.00 54.61 1wa8 n GLN 81 Cb 0.47 -0.53 -0.05 0.00 -0.86 0.00 0.00 30.24 29.27 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 -0.05 -0.73 0.12 2.61 1.13 -1.26 -4.97 117.35 114.19 1wa8 s TYR 82 Ca 0.00 -0.59 0.00 0.00 -1.41 0.00 0.00 57.07 55.08 1wa8 s TYR 82 Cb 0.00 -0.17 0.00 0.00 -1.10 0.00 0.00 41.96 40.69 1wa8 s TYR 82 CO 0.00 -1.05 0.00 0.45 -2.51 0.00 0.00 175.55 172.44 1wa8 n SER 83 N 4.11 -0.28 -0.97 -0.18 2.88 -1.26 -4.55 113.62 113.37 1wa8 n SER 83 Ca 0.13 0.21 0.03 0.00 -1.33 0.00 0.00 58.87 57.90 1wa8 n SER 83 Cb 0.49 0.39 0.16 0.00 -0.75 0.00 0.00 64.21 64.50 1wa8 n SER 83 CO 0.00 0.00 0.00 0.54 -1.23 0.00 0.00 175.04 174.35 1wa8 n ARG 84 N -2.86 2.41 -0.74 -1.46 1.74 -1.26 -4.60 116.66 109.90 1wa8 n ARG 84 Ca 0.00 -1.23 -0.19 0.00 -0.77 0.00 0.00 57.85 55.66 1wa8 n ARG 84 Cb 0.00 -1.70 -0.04 0.00 -1.02 0.00 0.00 32.46 29.70 1wa8 n ARG 84 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1wa8 n ALA 85 N 0.28 4.77 -2.06 7.54 0.00 -1.26 -4.23 120.51 125.53 1wa8 n ALA 85 Ca 0.11 -1.84 -0.25 0.00 0.00 0.00 0.00 53.44 51.47 1wa8 n ALA 85 Cb 0.56 -2.82 0.02 0.00 0.00 0.00 0.00 19.45 17.21 1wa8 n ALA 85 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1wa8 n ASP 86 N 3.73 4.96 0.00 0.00 8.00 -1.26 -4.72 116.55 127.27 1wa8 n ASP 86 Ca 0.41 -3.75 0.11 0.00 0.71 0.00 0.00 54.79 52.28 1wa8 n ASP 86 Cb 0.26 -0.37 0.63 0.00 -0.02 0.00 0.00 41.12 41.61 1wa8 n ASP 86 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 1wa8 n GLU 87 N -0.68 0.56 -0.32 -1.24 1.02 -1.26 -3.53 120.64 115.19 1wa8 n GLU 87 Ca 0.44 0.03 0.15 0.00 -0.02 0.00 0.00 57.16 57.76 1wa8 n GLU 87 Cb 0.92 -1.50 0.34 0.00 -0.02 0.00 0.00 31.44 31.18 1wa8 n GLU 87 CO 0.00 0.00 0.00 1.49 1.18 0.00 0.00 177.13 179.80 1wa8 h GLU 88 N 0.00 0.45 -0.71 3.49 4.57 -1.96 1.45 114.58 121.87 1wa8 h GLU 88 Ca 0.00 -0.03 -0.04 0.00 -1.18 0.00 0.00 59.36 58.11 1wa8 h GLU 88 Cb 0.08 -0.10 -0.02 0.00 -0.16 0.00 0.00 28.75 28.54 1wa8 h GLU 88 CO 0.00 0.30 0.05 1.04 -1.18 0.00 0.00 179.01 179.22 1wa8 n GLN 89 N -4.98 3.80 -0.35 1.92 6.02 -1.23 -4.47 117.38 118.08 1wa8 n GLN 89 Ca 0.24 -2.40 0.25 0.00 -0.01 0.00 0.00 57.00 55.07 1wa8 n GLN 89 Cb 0.69 -2.07 0.50 0.00 1.02 0.00 0.00 30.24 30.38 1wa8 n GLN 89 CO 0.00 0.00 0.00 0.37 -1.01 0.00 0.00 177.06 176.42 1wa8 h GLN 90 N 2.83 0.35 -0.05 -1.09 -0.00 0.18 1.20 115.11 118.52 1wa8 h GLN 90 Ca 0.05 -0.02 0.02 0.00 -0.00 0.00 0.00 58.65 58.69 1wa8 h GLN 90 Cb 1.72 -0.08 -0.00 0.00 0.00 0.00 0.00 27.48 29.12 1wa8 h GLN 90 CO 0.43 0.23 0.49 0.37 0.00 0.00 0.00 178.83 180.34 1wa8 h GLN 91 N 0.36 0.00 -1.23 1.69 4.15 -1.78 0.55 115.11 118.85 1wa8 h GLN 91 Ca 0.68 0.00 -0.35 0.00 0.77 0.00 0.00 58.65 59.75 1wa8 h GLN 91 Cb 1.69 0.00 -0.17 0.00 0.21 0.00 0.00 27.48 29.21 1wa8 h GLN 91 CO -0.42 0.00 0.45 0.00 -1.93 0.00 0.00 178.83 176.92 1wa8 n ALA 92 N -1.86 4.85 -0.65 3.38 0.00 0.41 -4.71 120.51 121.93 1wa8 n ALA 92 Ca -0.00 -1.84 -0.15 0.00 0.00 0.00 0.00 53.44 51.45 1wa8 n ALA 92 Cb 0.54 -1.36 -0.06 0.00 0.00 0.00 0.00 19.45 18.58 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 -0.15 3.97 -0.82 0.00 -0.00 0.19 -4.22 117.00 115.98 1wa8 n LEU 93 Ca 0.35 -2.46 0.07 0.00 -0.00 0.00 0.00 56.01 53.97 1wa8 n LEU 93 Cb 0.86 -0.95 0.19 0.00 -0.00 0.00 0.00 43.42 43.52 1wa8 n LEU 93 CO 0.41 0.68 0.66 -1.20 -0.00 0.00 0.00 177.39 177.94 1wa8 n SER 94 N 3.47 2.37 -0.04 1.45 7.64 -1.26 -4.08 113.62 123.17 1wa8 n SER 94 Ca 0.35 -2.02 -0.14 0.00 1.01 0.00 0.00 58.87 58.07 1wa8 n SER 94 Cb 0.32 -0.30 -0.09 0.00 -1.01 0.00 0.00 64.21 63.13 1wa8 n SER 94 CO 0.00 0.00 0.00 -1.28 -3.01 0.00 0.00 175.04 170.75 1wa8 h SER 95 N 2.54 0.24 -0.00 6.43 0.87 -1.99 -3.33 113.55 118.32 1wa8 h SER 95 Ca 0.00 -0.56 -0.00 0.00 -1.23 0.00 0.00 61.79 60.00 1wa8 h SER 95 Cb 0.61 -0.07 0.00 0.00 -0.44 0.00 0.00 62.40 62.50 1wa8 h SER 95 CO 0.01 0.76 -0.00 -0.61 -0.53 0.00 0.00 176.83 176.45 1wa8 h GLN 96 N -0.26 0.00 -5.88 2.24 4.15 -1.96 -3.43 115.11 109.98 1wa8 h GLN 96 Ca 0.00 -0.00 -0.59 0.00 0.77 0.00 0.00 58.65 58.83 1wa8 h GLN 96 Cb 0.72 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 28.40 1wa8 h GLN 96 CO 0.03 0.73 1.51 -0.12 -1.93 0.00 0.00 178.83 179.05 1wa8 n MET 97 N -4.74 1.47 -0.59 1.69 1.56 -1.25 -4.85 117.12 110.41 1wa8 n MET 97 Ca -0.09 0.35 0.00 0.00 -0.27 0.00 0.00 57.70 57.68 1wa8 n MET 97 Cb 0.36 -3.00 0.00 0.00 2.15 0.00 0.00 33.22 32.73 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 6.07 3.73 0.59 -5.12 0.00 -1.26 -4.88 105.19 104.32 1wa8 n GLY 98 Ca 0.36 -1.20 0.07 0.00 0.00 0.00 0.00 46.02 45.25 1wa8 n GLY 98 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01