#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 0.00 -2.86 0.00 1.02 -1.26 -4.93 120.64 112.61 1wa8 n GLU 2 Ca 0.00 0.00 -0.44 0.00 -0.02 0.00 0.00 57.16 56.70 1wa8 n GLU 2 Cb 0.00 -0.27 0.00 0.00 -0.02 0.00 0.00 31.44 31.16 1wa8 n GLU 2 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1wa8 n MET 3 N -3.50 3.73 -0.09 3.49 0.00 -1.26 -4.68 117.12 114.81 1wa8 n MET 3 Ca 0.00 -4.04 -0.12 0.00 0.00 0.00 0.00 57.70 53.55 1wa8 n MET 3 Cb 0.00 -2.79 -0.04 0.00 0.00 0.00 0.00 33.22 30.39 1wa8 n MET 3 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 175.97 177.14 1wa8 n LYS 4 N 3.56 0.51 0.00 3.17 4.81 -1.26 -4.48 118.16 124.47 1wa8 n LYS 4 Ca 0.33 0.41 0.12 0.00 -0.87 0.00 0.00 58.31 58.30 1wa8 n LYS 4 Cb 0.38 -1.60 0.22 0.00 0.02 0.00 0.00 35.03 34.05 1wa8 n LYS 4 CO 0.00 0.00 0.00 0.25 1.17 0.00 0.00 177.40 178.82 1wa8 n THR 5 N -4.50 0.00 -1.36 3.15 -2.24 -1.26 -4.68 114.28 103.39 1wa8 n THR 5 Ca -0.19 -0.22 -0.46 0.00 -2.27 0.00 0.00 64.05 60.91 1wa8 n THR 5 Cb 0.48 0.83 -0.03 0.00 -2.10 0.00 0.00 70.33 69.51 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 -0.19 -1.42 0.08 3.42 9.92 -1.26 -4.58 116.55 122.53 1wa8 n ASP 6 Ca 0.12 1.06 0.00 0.00 -0.53 0.00 0.00 54.79 55.44 1wa8 n ASP 6 Cb 0.41 -0.92 0.31 0.00 -0.64 0.00 0.00 41.12 40.29 1wa8 n ASP 6 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1wa8 h ALA 7 N 0.89 1.34 -0.42 2.24 0.00 -1.93 0.23 119.26 121.61 1wa8 h ALA 7 Ca -0.28 -0.27 -0.00 0.00 0.00 0.00 0.00 54.91 54.35 1wa8 h ALA 7 Cb 1.41 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 19.08 1wa8 h ALA 7 CO 0.54 0.45 0.26 0.00 0.00 0.00 0.00 179.25 180.50 1wa8 h ALA 8 N 1.52 0.53 -0.07 0.00 0.00 -1.89 0.58 119.26 119.93 1wa8 h ALA 8 Ca 0.05 -0.05 -0.09 0.00 0.00 0.00 0.00 54.91 54.82 1wa8 h ALA 8 Cb 0.52 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.14 1wa8 h ALA 8 CO 0.03 0.02 -0.30 0.00 0.00 0.00 0.00 179.25 179.01 1wa8 h THR 9 N 0.56 1.43 -0.74 0.00 1.03 -1.78 0.50 112.91 113.89 1wa8 h THR 9 Ca 0.15 -1.70 0.06 0.00 -0.01 0.00 0.00 66.41 64.92 1wa8 h THR 9 Cb -0.01 2.32 -0.06 0.00 -1.07 0.00 0.00 68.15 69.33 1wa8 h THR 9 CO -0.03 0.49 0.43 -0.07 -0.01 0.00 0.00 175.52 176.33 1wa8 h LEU 10 N -0.17 0.65 -0.09 0.00 3.38 -0.38 0.25 115.31 118.94 1wa8 h LEU 10 Ca -0.02 0.03 -0.03 0.00 0.09 0.00 0.00 57.88 57.95 1wa8 h LEU 10 Cb 0.94 -0.10 -0.00 0.00 0.09 0.00 0.00 40.66 41.59 1wa8 h LEU 10 CO 0.06 0.41 -0.05 0.00 0.09 0.00 0.00 178.44 178.95 1wa8 h ALA 11 N 1.38 0.13 -0.58 1.53 0.00 0.17 2.32 119.26 124.19 1wa8 h ALA 11 Ca 0.33 -0.25 0.15 0.00 0.00 0.00 0.00 54.91 55.13 1wa8 h ALA 11 Cb 0.20 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 17.93 1wa8 h ALA 11 CO -0.19 -0.10 0.41 1.96 0.00 0.00 0.00 179.25 181.33 1wa8 h GLN 12 N -0.19 0.13 0.05 0.00 4.20 -0.19 1.35 115.11 120.46 1wa8 h GLN 12 Ca 0.02 -0.01 -0.33 0.00 0.06 0.00 0.00 58.65 58.39 1wa8 h GLN 12 Cb 0.51 -0.03 -0.04 0.00 0.30 0.00 0.00 27.48 28.23 1wa8 h GLN 12 CO 0.01 0.09 -1.82 0.39 -0.67 0.00 0.00 178.83 176.83 1wa8 n GLU 13 N -4.41 0.65 0.11 1.46 4.71 0.80 -3.92 120.64 120.04 1wa8 n GLU 13 Ca 0.11 0.38 -0.13 0.00 -0.01 0.00 0.00 57.16 57.50 1wa8 n GLU 13 Cb 0.56 -1.68 -0.07 0.00 -1.01 0.00 0.00 31.44 29.24 1wa8 n GLU 13 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22 1wa8 h ALA 14 N -0.29 -0.21 -1.02 0.62 0.00 0.45 0.15 119.26 118.95 1wa8 h ALA 14 Ca -0.45 -0.04 0.29 0.00 0.00 0.00 0.00 54.91 54.71 1wa8 h ALA 14 Cb 1.68 0.09 -0.04 0.00 0.00 0.00 0.00 17.79 19.51 1wa8 h ALA 14 CO -0.11 -0.62 0.73 0.78 0.00 0.00 0.00 179.25 180.03 1wa8 h GLY 15 N -0.21 0.10 1.50 0.00 0.00 0.16 1.19 103.07 105.80 1wa8 h GLY 15 Ca -0.02 -0.02 -0.21 0.00 0.00 0.00 0.00 47.33 47.08 1wa8 h GLY 15 CO 0.03 -0.01 -1.23 -0.57 0.00 0.00 0.00 176.54 174.76 1wa8 h ASN 16 N 0.03 0.00 0.11 0.19 -1.24 -1.40 -3.36 115.58 109.92 1wa8 h ASN 16 Ca 0.49 0.00 -0.01 0.00 0.71 0.00 0.00 56.30 57.50 1wa8 h ASN 16 Cb 1.91 0.00 0.00 0.00 0.73 0.00 0.00 38.32 40.96 1wa8 h ASN 16 CO -0.03 0.86 -0.05 0.15 -1.29 0.00 0.00 177.43 177.07 1wa8 h PHE 17 N 0.00 -0.14 -1.11 0.67 3.57 0.39 -3.18 116.94 117.14 1wa8 h PHE 17 Ca -0.12 -0.00 0.43 0.00 3.53 0.00 0.00 57.97 61.80 1wa8 h PHE 17 Cb 1.76 0.05 -0.16 0.00 2.79 0.00 0.00 35.95 40.39 1wa8 h PHE 17 CO 0.00 0.35 0.65 0.39 -2.23 0.00 0.00 178.31 177.47 1wa8 n GLU 18 N -4.89 -0.05 -0.15 1.11 -0.58 0.14 0.33 120.64 116.54 1wa8 n GLU 18 Ca -0.08 1.28 -0.09 0.00 -0.42 0.00 0.00 57.16 57.84 1wa8 n GLU 18 Cb 0.28 -2.38 0.04 0.00 -0.57 0.00 0.00 31.44 28.81 1wa8 n GLU 18 CO 0.00 0.00 0.00 -0.09 -0.48 0.00 0.00 177.13 176.56 1wa8 h ARG 19 N 0.00 0.96 0.39 3.49 2.43 -1.69 -0.22 114.38 119.73 1wa8 h ARG 19 Ca 0.83 -0.37 -0.02 0.00 -0.81 0.00 0.00 59.98 59.61 1wa8 h ARG 19 Cb 2.39 -0.05 0.00 0.00 -0.42 0.00 0.00 29.97 31.89 1wa8 h ARG 19 CO -0.62 1.03 -0.19 0.82 -1.51 0.00 0.00 179.97 179.51 1wa8 h ILE 20 N 0.84 0.59 -0.63 1.20 2.04 0.54 0.17 117.51 122.26 1wa8 h ILE 20 Ca 0.13 -0.42 0.10 0.00 1.00 0.00 0.00 64.86 65.66 1wa8 h ILE 20 Cb 0.70 0.79 -0.07 0.00 -0.74 0.00 0.00 36.82 37.50 1wa8 h ILE 20 CO 0.05 0.08 0.24 0.28 0.00 0.00 0.00 178.15 178.80 1wa8 h SER 21 N -0.78 0.24 0.30 1.72 0.02 -0.94 0.76 113.55 114.87 1wa8 h SER 21 Ca -0.05 0.08 -0.01 0.00 -0.84 0.00 0.00 61.79 60.96 1wa8 h SER 21 Cb 0.52 0.06 0.00 0.00 0.14 0.00 0.00 62.40 63.12 1wa8 h SER 21 CO 0.09 0.14 -0.14 1.23 -1.14 0.00 0.00 176.83 177.00 1wa8 h GLY 22 N 0.42 -0.42 1.65 -3.77 0.00 -0.93 -1.22 103.07 98.81 1wa8 h GLY 22 Ca 0.32 0.15 -0.00 0.00 0.00 0.00 0.00 47.33 47.80 1wa8 h GLY 22 CO -0.31 -0.15 0.21 -0.55 0.00 0.00 0.00 176.54 175.73 1wa8 h ASP 23 N -0.45 0.41 -0.50 0.19 3.32 -0.02 0.96 116.42 120.32 1wa8 h ASP 23 Ca -0.04 -0.02 -0.00 0.00 0.02 0.00 0.00 57.03 56.99 1wa8 h ASP 23 Cb 0.34 -0.10 -0.02 0.00 0.22 0.00 0.00 39.33 39.76 1wa8 h ASP 23 CO 0.07 0.31 0.31 -0.07 -1.72 0.00 0.00 179.24 178.14 1wa8 h LEU 24 N 0.47 0.60 -0.34 1.55 3.38 0.11 -0.30 115.31 120.78 1wa8 h LEU 24 Ca 0.13 -0.04 -0.11 0.00 0.09 0.00 0.00 57.88 57.94 1wa8 h LEU 24 Cb -0.02 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.57 1wa8 h LEU 24 CO -0.02 0.46 -0.23 0.11 0.09 0.00 0.00 178.44 178.85 1wa8 h LYS 25 N 0.68 0.76 -0.06 1.13 1.79 -0.10 -1.70 116.57 119.07 1wa8 h LYS 25 Ca 0.18 -0.36 0.04 0.00 -2.18 0.00 0.00 60.65 58.33 1wa8 h LYS 25 Cb -0.03 -0.01 -0.06 0.00 -1.58 0.00 0.00 32.23 30.55 1wa8 h LYS 25 CO -0.04 0.98 -0.33 1.15 -1.08 0.00 0.00 179.45 180.14 1wa8 h THR 26 N 0.54 0.28 -0.65 -0.16 2.02 -0.38 0.57 112.91 115.13 1wa8 h THR 26 Ca 0.07 0.00 0.01 0.00 0.77 0.00 0.00 66.41 67.26 1wa8 h THR 26 Cb 0.79 0.28 -0.03 0.00 -1.74 0.00 0.00 68.15 67.45 1wa8 h THR 26 CO 0.06 0.00 0.43 1.56 0.37 0.00 0.00 175.52 177.94 1wa8 h GLN 27 N -0.45 0.84 -1.00 6.66 1.08 -1.06 0.15 115.11 121.33 1wa8 h GLN 27 Ca 0.08 -0.05 0.05 0.00 -1.45 0.00 0.00 58.65 57.27 1wa8 h GLN 27 Cb 0.56 -0.19 -0.06 0.00 -0.05 0.00 0.00 27.48 27.74 1wa8 h GLN 27 CO -0.31 0.55 0.65 0.82 -0.95 0.00 0.00 178.83 179.60 1wa8 h ILE 28 N 0.86 1.14 -0.45 2.54 2.04 -0.36 -0.94 117.51 122.34 1wa8 h ILE 28 Ca 0.24 -0.42 -0.12 0.00 1.00 0.00 0.00 64.86 65.56 1wa8 h ILE 28 Cb -0.07 -0.20 -0.01 0.00 -0.74 0.00 0.00 36.82 35.80 1wa8 h ILE 28 CO -0.06 0.22 -0.20 0.44 0.00 0.00 0.00 178.15 178.55 1wa8 h ASP 29 N 1.23 0.95 -0.37 1.72 5.19 0.11 -1.26 116.42 123.99 1wa8 h ASP 29 Ca 0.41 -0.40 0.07 0.00 -0.62 0.00 0.00 57.03 56.49 1wa8 h ASP 29 Cb 0.06 -0.26 -0.06 0.00 0.18 0.00 0.00 39.33 39.25 1wa8 h ASP 29 CO -0.14 1.14 0.01 1.56 -3.12 0.00 0.00 179.24 178.69 1wa8 h GLN 30 N 0.76 0.11 0.56 3.56 1.08 0.51 0.47 115.11 122.17 1wa8 h GLN 30 Ca 0.10 -0.01 -0.03 0.00 -1.45 0.00 0.00 58.65 57.27 1wa8 h GLN 30 Cb 0.77 -0.03 0.01 0.00 -0.05 0.00 0.00 27.48 28.18 1wa8 h GLN 30 CO 0.06 0.07 -0.27 0.28 -0.95 0.00 0.00 178.83 178.03 1wa8 h VAL 31 N 0.12 0.37 -1.05 -0.54 2.07 -1.13 1.36 116.25 117.45 1wa8 h VAL 31 Ca 0.18 -0.26 0.27 0.00 0.82 0.00 0.00 66.70 67.71 1wa8 h VAL 31 Cb 0.25 0.46 -0.09 0.00 -1.52 0.00 0.00 31.29 30.39 1wa8 h VAL 31 CO -0.29 0.04 0.68 -0.33 0.02 0.00 0.00 177.57 177.68 1wa8 h GLU 32 N -0.94 0.35 0.01 1.57 5.08 -0.88 1.91 114.58 121.68 1wa8 h GLU 32 Ca -0.08 -0.02 -0.00 0.00 -1.00 0.00 0.00 59.36 58.26 1wa8 h GLU 32 Cb 0.64 -0.08 0.00 0.00 0.50 0.00 0.00 28.75 29.81 1wa8 h GLU 32 CO 0.13 0.23 -0.00 1.03 -1.00 0.00 0.00 179.01 179.39 1wa8 h SER 33 N 0.36 -0.01 -0.96 1.42 0.87 0.28 -3.33 113.55 112.19 1wa8 h SER 33 Ca 0.59 -0.41 0.11 0.00 -1.23 0.00 0.00 61.79 60.85 1wa8 h SER 33 Cb 1.56 0.00 -0.08 0.00 -0.44 0.00 0.00 62.40 63.44 1wa8 h SER 33 CO -0.28 0.69 0.59 0.74 -0.53 0.00 0.00 176.83 178.04 1wa8 h THR 34 N -1.00 0.92 0.00 2.23 2.02 0.28 0.42 112.91 117.79 1wa8 h THR 34 Ca -0.00 -0.33 0.00 0.00 0.77 0.00 0.00 66.41 66.85 1wa8 h THR 34 Cb 0.42 -0.11 0.00 0.00 -1.74 0.00 0.00 68.15 66.72 1wa8 h THR 34 CO 0.00 0.17 0.35 0.00 0.37 0.00 0.00 175.52 176.42 1wa8 h ALA 35 N 1.51 1.34 0.15 6.16 0.00 0.29 -0.91 119.26 127.80 1wa8 h ALA 35 Ca 0.47 0.00 0.01 0.00 0.00 0.00 0.00 54.91 55.39 1wa8 h ALA 35 Cb 0.44 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.20 1wa8 h ALA 35 CO -0.26 -0.34 -0.25 0.78 0.00 0.00 0.00 179.25 179.18 1wa8 h GLY 36 N 0.00 -0.48 2.00 0.00 0.00 -0.25 0.69 103.07 105.03 1wa8 h GLY 36 Ca 0.00 0.29 0.00 0.00 0.00 0.00 0.00 47.33 47.62 1wa8 h GLY 36 CO 0.00 -0.22 0.00 1.76 0.00 0.00 0.00 176.54 178.08 1wa8 h SER 37 N -0.47 0.00 0.00 0.19 0.02 -1.31 0.25 113.55 112.23 1wa8 h SER 37 Ca 0.02 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.97 1wa8 h SER 37 Cb 0.48 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.02 1wa8 h SER 37 CO -0.12 0.00 0.00 0.18 -1.14 0.00 0.00 176.83 175.75 1wa8 n LEU 38 N -2.64 0.01 0.24 5.07 7.99 0.12 -3.21 117.00 124.58 1wa8 n LEU 38 Ca -0.01 0.36 0.17 0.00 -0.01 0.00 0.00 56.01 56.52 1wa8 n LEU 38 Cb 0.10 -0.50 0.79 0.00 -0.11 0.00 0.00 43.42 43.70 1wa8 n LEU 38 CO 0.17 -0.50 1.15 0.06 -1.51 0.00 0.00 177.39 176.76 1wa8 h GLN 39 N 0.00 0.00 -0.01 3.23 3.07 0.33 1.67 115.11 123.40 1wa8 h GLN 39 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.74 1wa8 h GLN 39 Cb 0.00 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.56 1wa8 h GLN 39 CO 0.00 0.00 -0.01 0.41 0.09 0.00 0.00 178.83 179.32 1wa8 n GLY 40 N -1.33 -0.23 3.20 0.06 0.00 0.87 -4.72 105.19 103.04 1wa8 n GLY 40 Ca 0.02 -0.40 -0.05 0.00 0.00 0.00 0.00 46.02 45.59 1wa8 n GLY 40 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1wa8 s GLN 41 N -2.04 0.42 0.16 1.61 -0.21 0.57 -5.00 119.66 115.18 1wa8 s GLN 41 Ca 0.39 0.95 -0.09 0.00 0.02 0.00 0.00 55.36 56.63 1wa8 s GLN 41 Cb 0.21 0.22 0.03 0.00 1.00 0.00 0.00 33.01 34.48 1wa8 s GLN 41 CO 0.35 -0.44 0.46 0.91 -2.12 0.00 0.00 175.29 174.45 1wa8 n TRP 42 N 5.40 -1.44 -3.63 0.91 7.02 -1.25 -4.61 117.44 119.83 1wa8 n TRP 42 Ca -0.06 -0.85 -0.10 0.00 -1.02 0.00 0.00 57.50 55.46 1wa8 n TRP 42 Cb 0.50 0.42 -0.07 0.00 -2.42 0.00 0.00 31.31 29.74 1wa8 n TRP 42 CO 0.00 0.00 0.00 -0.98 -2.02 0.00 0.00 177.69 174.69 1wa8 s ARG 43 N -2.04 0.57 6.20 -0.99 1.04 -1.26 -4.88 118.95 117.59 1wa8 s ARG 43 Ca 0.10 0.66 0.00 0.00 -1.04 0.00 0.00 55.73 55.44 1wa8 s ARG 43 Cb -0.02 0.28 0.00 0.00 -2.04 0.00 0.00 34.95 33.17 1wa8 s ARG 43 CO 0.05 -0.07 0.00 0.41 -0.04 0.00 0.00 175.30 175.65 1wa8 n GLY 44 N 2.25 1.68 0.00 3.88 0.00 -1.26 -1.97 105.19 109.77 1wa8 n GLY 44 Ca -0.13 0.03 0.06 0.00 0.00 0.00 0.00 46.02 45.98 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 8.69 2.71 -0.31 4.61 0.00 -1.26 -4.47 120.51 130.48 1wa8 n ALA 45 Ca 0.00 -0.29 0.26 0.00 0.00 0.00 0.00 53.44 53.42 1wa8 n ALA 45 Cb 0.00 -0.40 0.59 0.00 0.00 0.00 0.00 19.45 19.64 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 1.20 2.51 0.10 0.00 0.00 -1.81 1.32 119.26 122.58 1wa8 h ALA 46 Ca 0.00 0.03 -0.00 0.00 0.00 0.00 0.00 54.91 54.93 1wa8 h ALA 46 Cb 0.46 0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.30 1wa8 h ALA 46 CO 0.00 -0.88 -0.05 0.78 0.00 0.00 0.00 179.25 179.10 1wa8 h GLY 47 N 0.26 -0.14 0.82 0.00 0.00 -1.78 -1.87 103.07 100.36 1wa8 h GLY 47 Ca 0.57 0.05 0.15 0.00 0.00 0.00 0.00 47.33 48.10 1wa8 h GLY 47 CO -0.20 -0.05 0.45 -0.91 0.00 0.00 0.00 176.54 175.83 1wa8 h THR 48 N -0.33 0.50 0.20 4.70 1.35 -1.66 2.27 112.91 119.93 1wa8 h THR 48 Ca -0.01 0.00 -0.01 0.00 -0.55 0.00 0.00 66.41 65.84 1wa8 h THR 48 Cb 0.10 0.66 0.00 0.00 -1.73 0.00 0.00 68.15 67.19 1wa8 h THR 48 CO 0.02 0.00 -0.09 0.00 -0.25 0.00 0.00 175.52 175.20 1wa8 h ALA 49 N 1.58 -0.26 0.16 6.62 0.00 0.16 -2.41 119.26 125.12 1wa8 h ALA 49 Ca 0.24 -0.21 -0.01 0.00 0.00 0.00 0.00 54.91 54.94 1wa8 h ALA 49 Cb 1.14 0.10 0.00 0.00 0.00 0.00 0.00 17.79 19.03 1wa8 h ALA 49 CO -0.00 -0.41 -0.08 0.00 0.00 0.00 0.00 179.25 178.76 1wa8 h ALA 50 N -0.10 -0.22 -0.90 0.00 0.00 -0.18 -2.52 119.26 115.34 1wa8 h ALA 50 Ca -0.03 -0.15 0.19 0.00 0.00 0.00 0.00 54.91 54.92 1wa8 h ALA 50 Cb 0.50 0.08 -0.17 0.00 0.00 0.00 0.00 17.79 18.21 1wa8 h ALA 50 CO 0.04 -0.23 -0.17 0.94 0.00 0.00 0.00 179.25 179.83 1wa8 n GLN 51 N -4.90 -0.08 -0.01 0.00 0.00 0.75 0.15 117.38 113.28 1wa8 n GLN 51 Ca -0.05 1.39 -0.12 0.00 -0.00 0.00 0.00 57.00 58.22 1wa8 n GLN 51 Cb 0.19 -2.10 -0.07 0.00 0.00 0.00 0.00 30.24 28.26 1wa8 n GLN 51 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1wa8 h ALA 52 N 1.80 0.09 -0.39 1.69 0.00 -1.51 0.56 119.26 121.49 1wa8 h ALA 52 Ca 0.45 -0.11 0.11 0.00 0.00 0.00 0.00 54.91 55.37 1wa8 h ALA 52 Cb 0.75 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.50 1wa8 h ALA 52 CO -0.91 -0.31 0.28 0.00 0.00 0.00 0.00 179.25 178.32 1wa8 h ALA 53 N 0.84 2.36 0.11 0.00 0.00 0.18 0.20 119.26 122.95 1wa8 h ALA 53 Ca 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.91 1wa8 h ALA 53 Cb 0.20 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.02 1wa8 h ALA 53 CO -0.00 -0.47 -0.05 0.28 0.00 0.00 0.00 179.25 179.01 1wa8 h VAL 54 N 0.01 1.03 -0.28 0.00 2.07 0.17 -1.11 116.25 118.13 1wa8 h VAL 54 Ca 0.19 -1.27 0.06 0.00 0.82 0.00 0.00 66.70 66.50 1wa8 h VAL 54 Cb 0.73 1.74 -0.08 0.00 -1.52 0.00 0.00 31.29 32.17 1wa8 h VAL 54 CO -0.00 0.27 -0.32 0.58 0.02 0.00 0.00 177.57 178.11 1wa8 h VAL 55 N -0.82 0.26 -0.06 2.57 2.07 0.16 1.13 116.25 121.56 1wa8 h VAL 55 Ca -0.02 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.53 1wa8 h VAL 55 Cb 0.56 0.26 -0.03 0.00 -1.52 0.00 0.00 31.29 30.56 1wa8 h VAL 55 CO 0.03 0.00 -0.12 -0.09 0.02 0.00 0.00 177.57 177.41 1wa8 h ARG 56 N -0.31 -0.17 -0.61 1.57 2.43 -1.08 -0.92 114.38 115.30 1wa8 h ARG 56 Ca 0.14 0.01 0.06 0.00 -0.81 0.00 0.00 59.98 59.38 1wa8 h ARG 56 Cb 0.54 0.04 -0.05 0.00 -0.42 0.00 0.00 29.97 30.07 1wa8 h ARG 56 CO -0.46 -0.11 0.31 0.35 -1.51 0.00 0.00 179.97 178.56 1wa8 h PHE 57 N -0.17 0.58 0.31 2.20 3.57 -0.10 -1.43 116.94 121.90 1wa8 h PHE 57 Ca 0.06 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.59 1wa8 h PHE 57 Cb 0.26 -0.17 -0.03 0.00 2.79 0.00 0.00 35.95 38.80 1wa8 h PHE 57 CO -0.21 0.26 -0.41 1.96 -2.23 0.00 0.00 178.31 177.69 1wa8 h GLN 58 N 0.59 -0.74 -0.83 1.11 4.20 0.18 0.31 115.11 119.93 1wa8 h GLN 58 Ca 0.27 0.05 0.21 0.00 0.06 0.00 0.00 58.65 59.24 1wa8 h GLN 58 Cb 0.19 0.17 -0.05 0.00 0.30 0.00 0.00 27.48 28.09 1wa8 h GLN 58 CO -0.19 -0.49 0.57 0.93 -0.67 0.00 0.00 178.83 178.98 1wa8 h GLU 59 N -0.77 0.23 -0.09 1.46 4.39 -0.86 0.57 114.58 119.52 1wa8 h GLU 59 Ca -0.02 -0.01 -0.18 0.00 0.34 0.00 0.00 59.36 59.49 1wa8 h GLU 59 Cb 0.71 -0.05 -0.01 0.00 -0.10 0.00 0.00 28.75 29.31 1wa8 h GLU 59 CO -0.12 0.15 -0.69 0.00 -1.16 0.00 0.00 179.01 177.19 1wa8 h ALA 60 N 1.62 0.62 -0.54 3.43 0.00 -0.05 -2.85 119.26 121.48 1wa8 h ALA 60 Ca 0.42 -0.59 0.06 0.00 0.00 0.00 0.00 54.91 54.80 1wa8 h ALA 60 Cb 1.26 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 18.96 1wa8 h ALA 60 CO -0.10 0.75 0.36 0.00 0.00 0.00 0.00 179.25 180.26 1wa8 h ALA 61 N 0.95 1.86 0.19 0.00 0.00 0.39 -0.22 119.26 122.43 1wa8 h ALA 61 Ca -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.86 1wa8 h ALA 61 Cb 1.26 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.92 1wa8 h ALA 61 CO 0.12 0.05 -0.09 -0.91 0.00 0.00 0.00 179.25 178.42 1wa8 h ASN 62 N 0.51 -0.22 -0.87 0.00 2.35 -1.22 0.32 115.58 116.45 1wa8 h ASN 62 Ca 0.23 -0.29 0.19 0.00 -0.55 0.00 0.00 56.30 55.88 1wa8 h ASN 62 Cb 0.28 0.06 -0.11 0.00 0.05 0.00 0.00 38.32 38.59 1wa8 h ASN 62 CO -0.06 0.23 0.39 0.11 -1.65 0.00 0.00 177.43 176.45 1wa8 h LYS 63 N -0.73 0.44 -0.18 0.81 1.57 -1.16 0.15 116.57 117.47 1wa8 h LYS 63 Ca -0.03 -0.03 -0.11 0.00 -1.87 0.00 0.00 60.65 58.62 1wa8 h LYS 63 Cb 0.50 -0.10 -0.00 0.00 0.08 0.00 0.00 32.23 32.71 1wa8 h LYS 63 CO 0.04 0.29 -0.30 1.96 -0.57 0.00 0.00 179.45 180.88 1wa8 h GLN 64 N 0.46 0.52 -0.79 3.15 1.08 -0.99 -1.97 115.11 116.57 1wa8 h GLN 64 Ca 0.52 -0.32 0.19 0.00 -1.45 0.00 0.00 58.65 57.59 1wa8 h GLN 64 Cb 0.91 0.03 -0.05 0.00 -0.05 0.00 0.00 27.48 28.33 1wa8 h GLN 64 CO -0.48 0.92 0.54 0.87 -0.95 0.00 0.00 178.83 179.74 1wa8 h LYS 65 N 0.17 0.22 0.17 1.46 6.56 0.21 0.62 116.57 125.99 1wa8 h LYS 65 Ca 0.01 -0.01 -0.01 0.00 -1.06 0.00 0.00 60.65 59.58 1wa8 h LYS 65 Cb 0.88 -0.05 0.00 0.00 -0.57 0.00 0.00 32.23 32.49 1wa8 h LYS 65 CO 0.07 0.15 -0.08 0.37 -2.06 0.00 0.00 179.45 177.89 1wa8 h GLN 66 N 0.23 -0.22 -0.14 3.15 -0.00 -0.63 -2.59 115.11 114.90 1wa8 h GLN 66 Ca 0.39 0.01 0.04 0.00 -0.00 0.00 0.00 58.65 59.10 1wa8 h GLN 66 Cb 1.19 0.05 -0.01 0.00 0.00 0.00 0.00 27.48 28.71 1wa8 h GLN 66 CO -0.09 0.08 0.21 0.93 0.00 0.00 0.00 178.83 179.96 1wa8 h GLU 67 N -0.99 0.00 0.39 1.69 3.07 -0.56 0.56 114.58 118.74 1wa8 h GLU 67 Ca -0.02 0.00 -0.02 0.00 -0.50 0.00 0.00 59.36 58.82 1wa8 h GLU 67 Cb 0.39 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.31 1wa8 h GLU 67 CO 0.04 0.00 -0.19 1.25 -1.40 0.00 0.00 179.01 178.71 1wa8 h LEU 68 N 0.00 -0.44 0.08 1.33 5.85 0.21 -1.61 115.31 120.73 1wa8 h LEU 68 Ca 0.07 0.02 -0.00 0.00 0.84 0.00 0.00 57.88 58.80 1wa8 h LEU 68 Cb 0.48 0.11 0.00 0.00 0.37 0.00 0.00 40.66 41.62 1wa8 h LEU 68 CO -0.00 -0.05 -0.04 -0.78 -0.34 0.00 0.00 178.44 177.23 1wa8 h ASP 69 N -1.04 -0.10 -0.73 1.25 3.58 -0.98 1.10 116.42 119.50 1wa8 h ASP 69 Ca -0.05 -0.01 0.16 0.00 0.42 0.00 0.00 57.03 57.55 1wa8 h ASP 69 Cb 0.40 0.02 -0.11 0.00 1.72 0.00 0.00 39.33 41.36 1wa8 h ASP 69 CO 0.09 -0.05 0.12 1.05 -2.88 0.00 0.00 179.24 177.56 1wa8 h GLU 70 N -0.13 0.20 0.08 0.28 4.11 -0.01 1.57 114.58 120.69 1wa8 h GLU 70 Ca -0.01 -0.01 -0.00 0.00 0.07 0.00 0.00 59.36 59.40 1wa8 h GLU 70 Cb 0.10 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.30 1wa8 h GLU 70 CO 0.02 0.13 -0.04 0.82 0.07 0.00 0.00 179.01 180.01 1wa8 h ILE 71 N 0.21 1.18 -0.39 -1.06 2.04 -0.84 0.36 117.51 119.01 1wa8 h ILE 71 Ca 0.41 -1.30 0.11 0.00 1.00 0.00 0.00 64.86 65.09 1wa8 h ILE 71 Cb 0.71 1.97 -0.02 0.00 -0.74 0.00 0.00 36.82 38.74 1wa8 h ILE 71 CO -0.55 0.30 0.38 -1.28 0.00 0.00 0.00 178.15 177.00 1wa8 h SER 72 N -0.74 0.00 0.49 1.72 0.87 0.23 0.31 113.55 116.43 1wa8 h SER 72 Ca -0.01 0.00 -0.26 0.00 -1.23 0.00 0.00 61.79 60.29 1wa8 h SER 72 Cb 0.58 0.00 -0.05 0.00 -0.44 0.00 0.00 62.40 62.49 1wa8 h SER 72 CO 0.02 0.00 -1.70 0.41 -0.53 0.00 0.00 176.83 175.02 1wa8 n THR 73 N -3.87 1.44 0.09 2.23 -1.04 0.53 -3.90 114.28 109.76 1wa8 n THR 73 Ca 0.07 -0.77 0.18 0.00 -2.04 0.00 0.00 64.05 61.49 1wa8 n THR 73 Cb 0.56 -0.88 0.72 0.00 -1.82 0.00 0.00 70.33 68.91 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 -0.23 8.00 2.35 0.37 0.19 115.58 126.26 1wa8 h ASN 74 Ca -0.27 0.00 -0.16 0.00 -0.55 0.00 0.00 56.30 55.31 1wa8 h ASN 74 Cb 1.90 0.00 0.00 0.00 0.05 0.00 0.00 38.32 40.27 1wa8 h ASN 74 CO 0.06 0.00 -0.49 0.40 -1.65 0.00 0.00 177.43 175.75 1wa8 h ILE 75 N 0.00 1.30 0.00 2.81 1.08 -1.59 -2.65 117.51 118.46 1wa8 h ILE 75 Ca 0.17 -1.71 -0.00 0.00 -0.39 0.00 0.00 64.86 62.94 1wa8 h ILE 75 Cb 0.76 1.80 -0.00 0.00 -3.07 0.00 0.00 36.82 36.30 1wa8 h ILE 75 CO -0.00 0.54 -0.01 0.03 -0.69 0.00 0.00 178.15 178.02 1wa8 h ARG 76 N 0.46 0.00 0.00 2.37 2.47 -0.80 0.70 114.38 119.58 1wa8 h ARG 76 Ca 0.00 0.00 -0.15 0.00 -1.26 0.00 0.00 59.98 58.57 1wa8 h ARG 76 Cb 1.10 0.00 -0.02 0.00 -1.65 0.00 0.00 29.97 29.40 1wa8 h ARG 76 CO 0.11 0.01 -0.75 1.96 0.56 0.00 0.00 179.97 181.86 1wa8 h GLN 77 N 0.00 0.00 0.00 0.04 1.08 -1.14 -3.12 115.11 111.97 1wa8 h GLN 77 Ca -0.00 0.00 -0.00 0.00 -1.45 0.00 0.00 58.65 57.20 1wa8 h GLN 77 Cb 0.01 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 27.44 1wa8 h GLN 77 CO 0.00 0.69 -0.01 0.00 -0.95 0.00 0.00 178.83 178.56 1wa8 h ALA 78 N 1.29 1.05 0.00 3.87 0.00 -0.51 -3.45 119.26 121.52 1wa8 h ALA 78 Ca -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.88 1wa8 h ALA 78 Cb 1.55 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.34 1wa8 h ALA 78 CO 0.09 0.01 0.00 0.41 0.00 0.00 0.00 179.25 179.76 1wa8 n GLY 79 N -0.77 1.33 3.43 0.00 0.00 -1.18 -4.99 105.19 103.01 1wa8 n GLY 79 Ca -0.02 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.56 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 4.88 0.00 1.61 1.01 -1.19 -4.54 120.40 120.17 1wa8 s VAL 80 Ca 0.00 -1.72 0.00 0.00 0.00 0.00 0.00 61.98 60.26 1wa8 s VAL 80 Cb 0.00 -4.72 0.00 0.00 0.00 0.00 0.00 36.38 31.66 1wa8 s VAL 80 CO 0.00 -1.42 0.47 0.00 0.00 0.00 0.00 175.10 174.15 1wa8 n GLN 81 N 6.09 0.00 -3.10 2.72 10.64 -1.26 -4.47 117.38 128.00 1wa8 n GLN 81 Ca 0.22 -0.46 -0.13 0.00 -1.83 0.00 0.00 57.00 54.80 1wa8 n GLN 81 Cb 0.49 -0.41 -0.04 0.00 -0.86 0.00 0.00 30.24 29.42 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 0.00 -0.57 0.23 2.61 1.13 -1.26 -4.88 117.35 114.61 1wa8 s TYR 82 Ca 0.00 -1.09 0.00 0.00 -1.41 0.00 0.00 57.07 54.57 1wa8 s TYR 82 Cb 0.00 -0.19 0.00 0.00 -1.10 0.00 0.00 41.96 40.67 1wa8 s TYR 82 CO 0.00 -1.08 0.00 0.45 -2.51 0.00 0.00 175.55 172.41 1wa8 n SER 83 N 3.27 -0.51 0.00 -0.18 2.88 -1.26 -4.87 113.62 112.95 1wa8 n SER 83 Ca 0.20 0.40 -0.04 0.00 -1.33 0.00 0.00 58.87 58.09 1wa8 n SER 83 Cb 0.52 0.64 -0.11 0.00 -0.75 0.00 0.00 64.21 64.51 1wa8 n SER 83 CO 0.00 0.00 0.00 -1.14 -1.23 0.00 0.00 175.04 172.67 1wa8 n ARG 84 N -3.20 0.63 -2.68 -1.46 0.63 -1.26 -4.25 116.66 105.06 1wa8 n ARG 84 Ca 0.00 0.25 -0.35 0.00 -0.92 0.00 0.00 57.85 56.83 1wa8 n ARG 84 Cb 0.00 -1.79 -0.00 0.00 0.45 0.00 0.00 32.46 31.12 1wa8 n ARG 84 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1wa8 n ALA 85 N -2.48 5.59 0.11 5.13 0.00 -1.26 -4.69 120.51 122.91 1wa8 n ALA 85 Ca -0.13 -4.59 -0.03 0.00 0.00 0.00 0.00 53.44 48.69 1wa8 n ALA 85 Cb 0.94 -1.59 0.05 0.00 0.00 0.00 0.00 19.45 18.85 1wa8 n ALA 85 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.50 177.72 1wa8 h ASP 86 N 3.61 0.00 -0.72 0.00 3.58 -1.91 -2.98 116.42 118.00 1wa8 h ASP 86 Ca 0.39 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.84 1wa8 h ASP 86 Cb 0.39 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.44 1wa8 h ASP 86 CO 1.06 0.74 0.00 -1.84 -2.88 0.00 0.00 179.24 176.32 1wa8 n GLU 87 N -3.51 2.74 -0.26 0.28 0.28 -1.26 -4.56 120.64 114.35 1wa8 n GLU 87 Ca -0.00 -2.64 -0.03 0.00 -0.16 0.00 0.00 57.16 54.32 1wa8 n GLU 87 Cb 0.76 -1.56 0.02 0.00 1.43 0.00 0.00 31.44 32.10 1wa8 n GLU 87 CO 0.00 0.00 0.00 1.49 -0.16 0.00 0.00 177.13 178.46 1wa8 h GLU 88 N 4.19 -0.10 -0.84 3.44 4.22 -1.87 0.38 114.58 124.00 1wa8 h GLU 88 Ca 0.00 0.01 0.11 0.00 0.08 0.00 0.00 59.36 59.55 1wa8 h GLU 88 Cb 0.98 0.02 -0.12 0.00 0.50 0.00 0.00 28.75 30.13 1wa8 h GLU 88 CO 0.00 -0.07 -0.41 0.94 -2.18 0.00 0.00 179.01 177.30 1wa8 n GLN 89 N -5.45 -0.28 0.50 1.92 7.27 -1.26 0.20 117.38 120.28 1wa8 n GLN 89 Ca 0.06 1.28 -0.21 0.00 0.07 0.00 0.00 57.00 58.21 1wa8 n GLN 89 Cb 0.37 -1.90 -0.10 0.00 2.41 0.00 0.00 30.24 31.03 1wa8 n GLN 89 CO 0.00 0.00 0.00 0.37 0.07 0.00 0.00 177.06 177.50 1wa8 h GLN 90 N 0.00 -1.26 -0.21 3.69 4.15 -1.31 -1.57 115.11 118.59 1wa8 h GLN 90 Ca 0.22 0.09 0.06 0.00 0.77 0.00 0.00 58.65 59.79 1wa8 h GLN 90 Cb 0.43 0.29 -0.01 0.00 0.21 0.00 0.00 27.48 28.40 1wa8 h GLN 90 CO -0.81 -0.84 0.46 0.37 -1.93 0.00 0.00 178.83 176.07 1wa8 h GLN 91 N -1.31 0.00 0.00 1.69 4.15 0.11 -2.30 115.11 117.45 1wa8 h GLN 91 Ca -0.13 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.29 1wa8 h GLN 91 Cb 1.02 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.71 1wa8 h GLN 91 CO 0.19 0.00 0.00 0.00 -1.93 0.00 0.00 178.83 177.09 1wa8 n ALA 92 N -2.06 -0.33 -1.07 3.38 0.00 0.53 -3.45 120.51 117.51 1wa8 n ALA 92 Ca 0.03 0.00 -0.32 0.00 0.00 0.00 0.00 53.44 53.15 1wa8 n ALA 92 Cb 0.57 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.99 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 -1.69 6.83 -0.05 0.00 -0.00 -0.86 -3.98 117.00 117.25 1wa8 n LEU 93 Ca 0.00 -3.66 -0.10 0.00 -0.00 0.00 0.00 56.01 52.25 1wa8 n LEU 93 Cb 0.00 -1.34 -0.03 0.00 -0.00 0.00 0.00 43.42 42.04 1wa8 n LEU 93 CO 0.00 1.30 -0.73 -1.54 -0.00 0.00 0.00 177.39 176.42 1wa8 n SER 94 N 4.14 1.03 -0.08 1.45 3.41 -1.22 -4.13 113.62 118.21 1wa8 n SER 94 Ca 0.61 0.17 -0.06 0.00 -0.26 0.00 0.00 58.87 59.33 1wa8 n SER 94 Cb 0.20 -0.40 -0.00 0.00 -0.26 0.00 0.00 64.21 63.75 1wa8 n SER 94 CO 0.00 0.00 0.00 0.28 -0.16 0.00 0.00 175.04 175.16 1wa8 h SER 95 N -0.43 -0.50 -0.18 4.04 0.02 -1.81 -1.86 113.55 112.83 1wa8 h SER 95 Ca -0.21 0.12 -0.00 0.00 -0.84 0.00 0.00 61.79 60.85 1wa8 h SER 95 Cb 1.02 0.27 -0.01 0.00 0.14 0.00 0.00 62.40 63.82 1wa8 h SER 95 CO -0.13 -0.18 0.10 1.56 -1.14 0.00 0.00 176.83 177.04 1wa8 h GLN 96 N -0.10 0.25 -5.37 3.45 4.20 -1.85 -3.40 115.11 112.29 1wa8 h GLN 96 Ca 0.16 -0.02 -0.35 0.00 0.06 0.00 0.00 58.65 58.50 1wa8 h GLN 96 Cb 0.34 -0.05 -0.02 0.00 0.30 0.00 0.00 27.48 28.05 1wa8 h GLN 96 CO -0.38 0.22 1.31 -0.12 -0.67 0.00 0.00 178.83 179.20 1wa8 n MET 97 N -4.92 0.63 0.00 1.46 1.56 -0.70 -4.54 117.12 110.60 1wa8 n MET 97 Ca -0.04 -0.21 0.00 0.00 -0.27 0.00 0.00 57.70 57.18 1wa8 n MET 97 Cb 0.06 -2.91 0.00 0.00 2.15 0.00 0.00 33.22 32.52 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 6.25 0.58 0.60 -5.12 0.00 -1.26 -4.89 105.19 101.34 1wa8 n GLY 98 Ca 0.48 -2.16 0.08 0.00 0.00 0.00 0.00 46.02 44.41 1wa8 n GLY 98 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01