#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wla s LEU 2 N 0.00 2.93 0.67 0.99 1.02 -1.26 -5.09 118.68 117.94 1wla s LEU 2 Ca 0.00 -0.65 -0.06 0.00 0.02 0.00 0.00 54.13 53.44 1wla s LEU 2 Cb 0.00 -1.58 0.05 0.00 0.02 0.00 0.00 46.19 44.68 1wla s LEU 2 CO 0.00 0.08 0.97 -0.94 0.02 0.00 0.00 176.35 176.49 1wla s SER 3 N -3.00 5.02 0.28 2.29 1.04 -1.26 -4.89 113.70 113.17 1wla s SER 3 Ca 0.26 0.47 0.04 0.00 0.48 0.00 0.00 55.95 57.21 1wla s SER 3 Cb -0.08 -1.22 0.40 0.00 0.10 0.00 0.00 66.02 65.22 1wla s SER 3 CO 0.15 -1.45 1.68 -0.78 0.98 0.00 0.00 173.24 173.82 1wla h ASP 4 N -0.46 0.34 -0.60 7.02 1.82 -2.01 -1.38 116.42 121.15 1wla h ASP 4 Ca -0.44 -0.14 0.05 0.00 -0.39 0.00 0.00 57.03 56.10 1wla h ASP 4 Cb 1.30 -0.09 -0.05 0.00 0.68 0.00 0.00 39.33 41.17 1wla h ASP 4 CO 0.60 0.71 0.33 1.23 -1.61 0.00 0.00 179.24 180.50 1wla h GLY 5 N 1.18 0.87 1.04 -0.78 0.00 -1.99 0.16 103.07 103.56 1wla h GLY 5 Ca 0.03 -0.23 -0.10 0.00 0.00 0.00 0.00 47.33 47.03 1wla h GLY 5 CO 0.07 0.15 -0.07 0.83 0.00 0.00 0.00 176.54 177.51 1wla h GLU 6 N 0.62 0.93 -0.72 4.80 5.08 -1.84 -1.78 114.58 121.67 1wla h GLU 6 Ca 0.27 -0.33 -0.03 0.00 -1.00 0.00 0.00 59.36 58.26 1wla h GLU 6 Cb 0.15 -0.07 -0.03 0.00 0.50 0.00 0.00 28.75 29.30 1wla h GLU 6 CO -0.17 0.99 0.32 -1.49 -1.00 0.00 0.00 179.01 177.66 1wla h TRP 7 N 0.79 1.06 -0.29 4.33 4.06 -0.68 -0.78 115.95 124.44 1wla h TRP 7 Ca 0.13 -0.06 0.05 0.00 2.06 0.00 0.00 58.89 61.08 1wla h TRP 7 Cb 0.62 -0.32 -0.05 0.00 -1.00 0.00 0.00 29.16 28.41 1wla h TRP 7 CO 0.05 0.79 -0.01 0.37 -3.56 0.00 0.00 178.44 176.07 1wla h GLN 8 N 1.04 0.07 -0.19 0.49 4.15 -0.38 0.60 115.11 120.88 1wla h GLN 8 Ca 0.25 -0.00 0.02 0.00 0.77 0.00 0.00 58.65 59.68 1wla h GLN 8 Cb 0.15 -0.02 -0.02 0.00 0.21 0.00 0.00 27.48 27.80 1wla h GLN 8 CO -0.03 0.05 0.05 0.37 -1.93 0.00 0.00 178.83 177.34 1wla h GLN 9 N 0.07 0.12 -0.35 1.69 5.75 -0.57 -0.58 115.11 121.25 1wla h GLN 9 Ca 0.14 -0.01 0.05 0.00 -0.15 0.00 0.00 58.65 58.68 1wla h GLN 9 Cb 0.19 -0.03 -0.04 0.00 1.07 0.00 0.00 27.48 28.67 1wla h GLN 9 CO -0.25 0.08 0.09 0.28 -2.65 0.00 0.00 178.83 176.39 1wla h VAL 10 N 0.13 0.86 0.00 2.39 2.07 -0.38 -0.82 116.25 120.50 1wla h VAL 10 Ca 0.08 -0.08 -0.06 0.00 0.82 0.00 0.00 66.70 67.47 1wla h VAL 10 Cb 0.07 0.62 -0.01 0.00 -1.52 0.00 0.00 31.29 30.45 1wla h VAL 10 CO -0.10 0.04 -0.28 -0.07 0.02 0.00 0.00 177.57 177.18 1wla h LEU 11 N 0.23 0.00 -0.16 2.57 3.38 -0.74 -0.57 115.31 120.01 1wla h LEU 11 Ca 0.16 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 58.11 1wla h LEU 11 Cb 0.16 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.91 1wla h LEU 11 CO -0.19 0.28 0.00 -1.13 0.09 0.00 0.00 178.44 177.49 1wla h ASN 12 N 0.00 0.28 -0.20 -0.43 -1.24 -0.12 -2.49 115.58 111.38 1wla h ASN 12 Ca -0.00 -0.31 -0.07 0.00 0.71 0.00 0.00 56.30 56.62 1wla h ASN 12 Cb 0.91 -0.08 -0.02 0.00 0.73 0.00 0.00 38.32 39.86 1wla h ASN 12 CO 0.04 0.52 -0.10 0.58 -1.29 0.00 0.00 177.43 177.18 1wla h VAL 13 N 0.04 1.23 0.00 2.57 2.07 -1.05 -2.56 116.25 118.55 1wla h VAL 13 Ca 0.05 -1.03 -0.06 0.00 0.82 0.00 0.00 66.70 66.48 1wla h VAL 13 Cb 0.38 1.09 -0.01 0.00 -1.52 0.00 0.00 31.29 31.23 1wla h VAL 13 CO 0.01 0.34 -0.28 -0.25 0.02 0.00 0.00 177.57 177.41 1wla h TRP 14 N 0.53 0.00 0.00 1.57 2.91 -0.81 -1.91 115.95 118.25 1wla h TRP 14 Ca 0.10 0.00 -0.01 0.00 1.13 0.00 0.00 58.89 60.11 1wla h TRP 14 Cb 0.49 0.00 -0.00 0.00 -0.51 0.00 0.00 29.16 29.14 1wla h TRP 14 CO 0.02 0.28 -0.06 0.78 -1.03 0.00 0.00 178.44 178.44 1wla h GLY 15 N 1.14 0.00 0.93 2.65 0.00 -1.01 0.31 103.07 107.08 1wla h GLY 15 Ca -0.00 0.00 -0.08 0.00 0.00 0.00 0.00 47.33 47.24 1wla h GLY 15 CO 0.04 0.00 -0.12 0.50 0.00 0.00 0.00 176.54 176.96 1wla h LYS 16 N 0.00 0.65 -0.62 4.80 1.57 -1.43 -3.00 116.57 118.54 1wla h LYS 16 Ca -0.00 -0.27 -0.07 0.00 -1.87 0.00 0.00 60.65 58.44 1wla h LYS 16 Cb 0.12 -0.03 -0.02 0.00 0.08 0.00 0.00 32.23 32.38 1wla h LYS 16 CO 0.01 0.85 0.11 0.28 -0.57 0.00 0.00 179.45 180.13 1wla h VAL 17 N 0.42 1.26 0.00 0.50 2.07 -1.36 -2.73 116.25 116.41 1wla h VAL 17 Ca 0.08 -0.99 -0.04 0.00 0.82 0.00 0.00 66.70 66.56 1wla h VAL 17 Cb 0.64 0.71 -0.01 0.00 -1.52 0.00 0.00 31.29 31.11 1wla h VAL 17 CO 0.04 0.37 -0.20 -0.33 0.02 0.00 0.00 177.57 177.46 1wla h GLU 18 N 0.92 0.00 0.00 1.57 5.08 -0.96 -2.09 114.58 119.11 1wla h GLU 18 Ca 0.19 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.53 1wla h GLU 18 Cb 0.41 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.66 1wla h GLU 18 CO 0.01 0.20 -0.08 0.00 -1.00 0.00 0.00 179.01 178.14 1wla h ALA 19 N 1.80 1.29 -1.04 3.43 0.00 -1.34 -3.34 119.26 120.06 1wla h ALA 19 Ca -0.00 -0.07 -0.22 0.00 0.00 0.00 0.00 54.91 54.61 1wla h ALA 19 Cb 0.45 -0.01 -0.19 0.00 0.00 0.00 0.00 17.79 18.04 1wla h ALA 19 CO 0.03 0.10 -0.56 -3.47 0.00 0.00 0.00 179.25 175.34 1wla n ASP 20 N -3.60 -2.95 -0.23 0.00 2.03 -0.84 -5.02 116.55 105.95 1wla n ASP 20 Ca -0.02 -2.91 -0.08 0.00 0.52 0.00 0.00 54.79 52.30 1wla n ASP 20 Cb 0.20 1.44 0.03 0.00 -0.72 0.00 0.00 41.12 42.07 1wla n ASP 20 CO 0.00 0.00 0.00 0.16 -1.92 0.00 0.00 177.20 175.44 1wla h ILE 21 N 4.59 1.26 -0.16 5.18 3.07 -1.54 -0.94 117.51 128.96 1wla h ILE 21 Ca 0.05 -1.01 -0.02 0.00 1.55 0.00 0.00 64.86 65.43 1wla h ILE 21 Cb 1.07 0.67 -0.01 0.00 -0.27 0.00 0.00 36.82 38.29 1wla h ILE 21 CO 0.11 0.38 0.02 0.00 -1.05 0.00 0.00 178.15 177.60 1wla h ALA 22 N 1.04 0.22 -0.67 0.16 0.00 -1.90 0.23 119.26 118.35 1wla h ALA 22 Ca 0.20 -0.18 -0.02 0.00 0.00 0.00 0.00 54.91 54.91 1wla h ALA 22 Cb 0.42 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 18.12 1wla h ALA 22 CO 0.01 -0.10 0.35 0.78 0.00 0.00 0.00 179.25 180.29 1wla h GLY 23 N 0.05 1.00 0.83 0.00 0.00 -1.92 -0.57 103.07 102.47 1wla h GLY 23 Ca 0.05 -0.47 -0.07 0.00 0.00 0.00 0.00 47.33 46.85 1wla h GLY 23 CO 0.01 0.45 -0.12 0.45 0.00 0.00 0.00 176.54 177.33 1wla h HIS 24 N 0.91 0.55 -0.92 5.60 3.86 -0.93 -2.11 115.15 122.12 1wla h HIS 24 Ca 0.23 -0.14 -0.01 0.00 -1.16 0.00 0.00 60.37 59.29 1wla h HIS 24 Cb 0.06 -0.13 -0.04 0.00 1.06 0.00 0.00 27.41 28.36 1wla h HIS 24 CO -0.00 0.76 0.53 0.78 0.86 0.00 0.00 177.93 180.85 1wla h GLY 25 N 0.18 1.35 0.93 2.45 0.00 -0.40 -1.00 103.07 106.59 1wla h GLY 25 Ca 0.05 -0.59 -0.01 0.00 0.00 0.00 0.00 47.33 46.78 1wla h GLY 25 CO 0.03 0.57 -0.06 -1.61 0.00 0.00 0.00 176.54 175.47 1wla h GLN 26 N 1.28 -0.16 -0.24 4.80 4.15 -1.06 -2.41 115.11 121.47 1wla h GLN 26 Ca 0.33 0.01 -0.11 0.00 0.77 0.00 0.00 58.65 59.64 1wla h GLN 26 Cb -0.01 0.04 -0.01 0.00 0.21 0.00 0.00 27.48 27.70 1wla h GLN 26 CO -0.06 -0.04 -0.33 0.93 -1.93 0.00 0.00 178.83 177.40 1wla h GLU 27 N -0.24 0.50 0.28 1.69 5.08 -1.22 -2.06 114.58 118.61 1wla h GLU 27 Ca -0.02 -0.22 -0.00 0.00 -1.00 0.00 0.00 59.36 58.12 1wla h GLU 27 Cb 0.19 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.41 1wla h GLU 27 CO 0.03 0.77 -0.24 0.28 -1.00 0.00 0.00 179.01 178.85 1wla h VAL 28 N 0.43 0.49 -0.78 3.13 2.07 -1.12 -1.06 116.25 119.40 1wla h VAL 28 Ca 0.05 0.00 -0.05 0.00 0.82 0.00 0.00 66.70 67.52 1wla h VAL 28 Cb 0.79 0.49 -0.03 0.00 -1.52 0.00 0.00 31.29 31.01 1wla h VAL 28 CO 0.06 0.00 0.31 -0.07 0.02 0.00 0.00 177.57 177.90 1wla h LEU 29 N -0.53 1.08 -0.62 2.57 3.38 -1.38 -0.55 115.31 119.26 1wla h LEU 29 Ca -0.01 -0.17 -0.01 0.00 0.09 0.00 0.00 57.88 57.78 1wla h LEU 29 Cb 0.48 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.92 1wla h LEU 29 CO -0.03 0.96 0.36 0.40 0.09 0.00 0.00 178.44 180.22 1wla h ILE 30 N 1.13 1.19 -0.33 1.22 2.04 -1.34 0.12 117.51 121.54 1wla h ILE 30 Ca 0.26 -0.45 0.01 0.00 1.00 0.00 0.00 64.86 65.68 1wla h ILE 30 Cb 0.22 0.36 -0.02 0.00 -0.74 0.00 0.00 36.82 36.64 1wla h ILE 30 CO -0.02 0.20 0.21 -0.09 0.00 0.00 0.00 178.15 178.45 1wla h ARG 31 N 0.84 0.42 0.45 2.37 9.65 -0.81 -0.36 114.38 126.94 1wla h ARG 31 Ca 0.22 -0.03 -0.02 0.00 -1.10 0.00 0.00 59.98 59.05 1wla h ARG 31 Cb 0.01 -0.09 0.00 0.00 -1.39 0.00 0.00 29.97 28.50 1wla h ARG 31 CO -0.04 0.28 -0.22 1.25 2.80 0.00 0.00 179.97 184.04 1wla h LEU 32 N 0.43 -0.52 -1.38 3.80 5.85 -0.56 -0.52 115.31 122.41 1wla h LEU 32 Ca 0.13 0.02 -0.05 0.00 0.84 0.00 0.00 57.88 58.81 1wla h LEU 32 Cb -0.03 0.13 -0.01 0.00 0.37 0.00 0.00 40.66 41.12 1wla h LEU 32 CO -0.04 -0.37 -0.16 -0.26 -0.34 0.00 0.00 178.44 177.27 1wla h PHE 33 N -0.61 0.22 0.14 1.25 0.04 -0.71 -0.16 116.94 117.12 1wla h PHE 33 Ca -0.06 -0.03 -0.32 0.00 2.80 0.00 0.00 57.97 60.36 1wla h PHE 33 Cb 0.47 -0.06 -0.00 0.00 2.20 0.00 0.00 35.95 38.55 1wla h PHE 33 CO -0.04 0.37 -1.63 1.79 -0.60 0.00 0.00 178.31 178.20 1wla h THR 34 N 0.20 1.06 -0.25 -1.55 1.35 -0.99 -3.11 112.91 109.61 1wla h THR 34 Ca 0.04 -2.68 -0.17 0.00 -0.55 0.00 0.00 66.41 63.05 1wla h THR 34 Cb 0.41 2.75 -0.00 0.00 -1.73 0.00 0.00 68.15 69.58 1wla h THR 34 CO 0.03 0.82 -0.52 1.23 -0.25 0.00 0.00 175.52 176.83 1wla h GLY 35 N 1.32 0.80 -6.80 5.82 0.00 -1.02 -3.39 103.07 99.79 1wla h GLY 35 Ca -0.29 -0.90 -0.61 0.00 0.00 0.00 0.00 47.33 45.53 1wla h GLY 35 CO 0.17 0.81 -0.74 0.30 0.00 0.00 0.00 176.54 177.08 1wla s HIS 36 N -4.11 2.54 0.61 5.60 3.76 -0.08 -5.00 115.29 118.61 1wla s HIS 36 Ca -0.09 -2.91 0.30 0.00 -0.15 0.00 0.00 55.06 52.21 1wla s HIS 36 Cb 0.11 -1.98 1.70 0.00 1.11 0.00 0.00 32.58 33.52 1wla s HIS 36 CO 0.86 -0.67 2.08 -1.35 -0.85 0.00 0.00 174.74 174.81 1wla h PRO 37 N 5.56 0.00 0.00 8.40 0.11 -1.74 -0.44 132.00 143.89 1wla h PRO 37 Ca 0.18 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 66.28 1wla h PRO 37 Cb 0.82 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.93 1wla h PRO 37 CO 0.57 0.00 -0.09 1.05 -0.21 0.00 0.00 178.00 179.33 1wla h GLU 38 N 0.00 0.00 -0.25 1.05 9.09 -1.93 -2.17 114.58 120.36 1wla h GLU 38 Ca 0.08 0.00 -0.12 0.00 0.05 0.00 0.00 59.36 59.38 1wla h GLU 38 Cb 0.55 0.00 -0.01 0.00 -1.65 0.00 0.00 28.75 27.64 1wla h GLU 38 CO -0.00 0.09 -0.34 1.79 0.05 0.00 0.00 179.01 180.60 1wla h THR 39 N 0.00 1.29 -0.37 -1.06 1.35 -1.41 -2.40 112.91 110.31 1wla h THR 39 Ca -0.00 -1.45 0.05 0.00 -0.55 0.00 0.00 66.41 64.47 1wla h THR 39 Cb 0.36 1.46 -0.02 0.00 -1.73 0.00 0.00 68.15 68.22 1wla h THR 39 CO 0.01 0.46 0.25 0.25 -0.25 0.00 0.00 175.52 176.24 1wla h LEU 40 N 0.45 0.24 -0.11 3.87 5.85 -1.53 -0.81 115.31 123.28 1wla h LEU 40 Ca 0.05 -0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.77 1wla h LEU 40 Cb 0.80 -0.05 0.00 0.00 0.37 0.00 0.00 40.66 41.78 1wla h LEU 40 CO 0.07 0.16 0.00 -0.62 -0.34 0.00 0.00 178.44 177.71 1wla n GLU 41 N -4.48 0.02 0.10 1.25 -0.58 -0.90 -1.85 120.64 114.20 1wla n GLU 41 Ca 0.04 0.36 0.13 0.00 -0.42 0.00 0.00 57.16 57.28 1wla n GLU 41 Cb 0.25 -1.54 0.41 0.00 -0.57 0.00 0.00 31.44 29.98 1wla n GLU 41 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 1wla n LYS 42 N -1.58 0.24 -3.69 3.49 4.76 -0.31 -4.61 118.16 116.47 1wla n LYS 42 Ca 0.02 0.19 -0.38 0.00 -2.87 0.00 0.00 58.31 55.27 1wla n LYS 42 Cb 0.11 -1.78 -0.11 0.00 -1.84 0.00 0.00 35.03 31.42 1wla n LYS 42 CO 0.00 0.00 0.00 -0.06 -1.37 0.00 0.00 177.40 175.97 1wla s PHE 43 N -3.10 3.46 0.49 2.13 0.40 -0.77 -4.96 117.98 115.63 1wla s PHE 43 Ca 0.11 -2.00 0.16 0.00 -0.60 0.00 0.00 56.93 54.59 1wla s PHE 43 Cb 0.13 -3.13 1.19 0.00 0.51 0.00 0.00 43.02 41.73 1wla s PHE 43 CO 0.60 -0.93 2.08 -0.44 0.70 0.00 0.00 175.22 177.23 1wla h ASP 44 N 8.24 0.13 0.32 1.36 3.32 -1.83 -0.77 116.42 127.18 1wla h ASP 44 Ca -0.18 -0.00 -0.04 0.00 0.02 0.00 0.00 57.03 56.82 1wla h ASP 44 Cb 1.06 -0.03 -0.01 0.00 0.22 0.00 0.00 39.33 40.58 1wla h ASP 44 CO 0.74 0.09 -0.21 0.50 -1.72 0.00 0.00 179.24 178.64 1wla h LYS 45 N 0.15 0.00 -0.00 3.56 3.64 -1.94 -3.27 116.57 118.71 1wla h LYS 45 Ca 0.11 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.49 1wla h LYS 45 Cb 0.25 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.07 1wla h LYS 45 CO -0.02 0.21 -0.00 1.19 -2.27 0.00 0.00 179.45 178.56 1wla n PHE 46 N -3.98 0.00 0.20 1.91 3.72 -0.62 -4.66 117.46 114.04 1wla n PHE 46 Ca -0.02 0.00 0.10 0.00 -0.05 0.00 0.00 57.45 57.48 1wla n PHE 46 Cb 0.29 0.00 0.50 0.00 -0.94 0.00 0.00 39.48 39.33 1wla n PHE 46 CO 0.00 0.00 0.00 0.36 -0.05 0.00 0.00 176.76 177.07 1wla n LYS 47 N -0.10 0.13 0.13 -1.08 2.85 -0.39 -1.37 118.16 118.33 1wla n LYS 47 Ca 0.00 0.57 0.13 0.00 -1.05 0.00 0.00 58.31 57.96 1wla n LYS 47 Cb 0.01 -1.88 0.37 0.00 -0.65 0.00 0.00 35.03 32.88 1wla n LYS 47 CO 0.00 0.00 0.00 1.12 -0.05 0.00 0.00 177.40 178.47 1wla h HIS 48 N 0.00 0.00 -3.98 5.58 2.07 -1.83 -3.44 115.15 113.56 1wla h HIS 48 Ca 0.00 0.00 -0.47 0.00 -2.85 0.00 0.00 60.37 57.05 1wla h HIS 48 Cb 0.08 0.00 0.01 0.00 2.57 0.00 0.00 27.41 30.07 1wla h HIS 48 CO 0.00 0.00 0.39 -0.51 -3.07 0.00 0.00 177.93 174.74 1wla s LEU 49 N -4.88 4.11 0.00 6.12 1.43 -0.47 -4.90 118.68 120.08 1wla s LEU 49 Ca 0.09 1.94 0.00 0.00 -1.03 0.00 0.00 54.13 55.13 1wla s LEU 49 Cb 0.11 -4.25 0.00 0.00 0.03 0.00 0.00 46.19 42.08 1wla s LEU 49 CO 0.60 -0.43 0.00 0.29 0.23 0.00 0.00 176.35 177.03 1wla n LYS 50 N -0.15 1.24 -4.14 1.70 4.76 -1.26 -5.07 118.16 115.23 1wla n LYS 50 Ca 0.05 0.00 -0.26 0.00 -2.87 0.00 0.00 58.31 55.23 1wla n LYS 50 Cb 0.51 -0.80 -0.06 0.00 -1.84 0.00 0.00 35.03 32.83 1wla n LYS 50 CO 0.00 0.00 0.00 0.95 -1.37 0.00 0.00 177.40 176.98 1wla s THR 51 N -1.60 4.11 0.34 -0.18 -4.23 -1.26 -5.02 115.64 107.80 1wla s THR 51 Ca 0.00 -1.27 0.06 0.00 -1.18 0.00 0.00 61.69 59.30 1wla s THR 51 Cb 0.00 -3.09 0.14 0.00 1.34 0.00 0.00 72.50 70.89 1wla s THR 51 CO 0.00 -0.13 1.86 -0.08 -0.54 0.00 0.00 174.62 175.73 1wla h GLU 52 N 2.49 0.40 -0.33 3.99 4.81 -1.98 -1.58 114.58 122.39 1wla h GLU 52 Ca -0.47 -0.10 -0.05 0.00 -0.13 0.00 0.00 59.36 58.61 1wla h GLU 52 Cb 1.20 -0.05 -0.01 0.00 0.63 0.00 0.00 28.75 30.52 1wla h GLU 52 CO 0.61 0.51 0.01 0.00 -0.73 0.00 0.00 179.01 179.41 1wla h ALA 53 N 1.52 0.45 -0.41 2.92 0.00 -1.97 0.42 119.26 122.19 1wla h ALA 53 Ca 0.08 -0.23 0.04 0.00 0.00 0.00 0.00 54.91 54.80 1wla h ALA 53 Cb 0.41 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 18.04 1wla h ALA 53 CO 0.02 0.19 0.16 0.93 0.00 0.00 0.00 179.25 180.56 1wla h GLU 54 N 0.39 0.33 -0.27 0.00 5.08 -1.89 0.20 114.58 118.43 1wla h GLU 54 Ca 0.10 -0.02 0.03 0.00 -1.00 0.00 0.00 59.36 58.47 1wla h GLU 54 Cb 0.42 -0.07 -0.03 0.00 0.50 0.00 0.00 28.75 29.57 1wla h GLU 54 CO 0.01 0.22 0.07 0.52 -1.00 0.00 0.00 179.01 178.84 1wla h MET 55 N 0.34 0.18 -0.63 2.33 2.86 -0.97 -2.41 114.93 116.63 1wla h MET 55 Ca 0.18 -0.01 -0.01 0.00 -2.06 0.00 0.00 59.70 57.81 1wla h MET 55 Cb 0.14 -0.04 -0.03 0.00 0.06 0.00 0.00 31.60 31.73 1wla h MET 55 CO -0.17 0.12 0.36 0.87 1.06 0.00 0.00 176.91 179.15 1wla h LYS 56 N 0.19 0.86 -0.01 1.72 1.79 0.27 -2.39 116.57 119.00 1wla h LYS 56 Ca 0.12 -0.08 0.00 0.00 -2.18 0.00 0.00 60.65 58.51 1wla h LYS 56 Cb 0.10 -0.18 0.00 0.00 -1.58 0.00 0.00 32.23 30.58 1wla h LYS 56 CO -0.14 0.62 -0.04 0.00 -1.08 0.00 0.00 179.45 178.81 1wla n ALA 57 N -2.44 2.68 -2.64 3.86 0.00 0.66 -4.84 120.51 117.79 1wla n ALA 57 Ca 0.06 -0.31 -0.41 0.00 0.00 0.00 0.00 53.44 52.78 1wla n ALA 57 Cb 0.09 -1.33 -0.05 0.00 0.00 0.00 0.00 19.45 18.16 1wla n ALA 57 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1wla s SER 58 N -2.15 6.76 0.18 0.00 0.15 -0.90 -4.92 113.70 112.82 1wla s SER 58 Ca 0.38 0.93 0.10 0.00 0.70 0.00 0.00 55.95 58.07 1wla s SER 58 Cb 0.21 -2.40 -0.08 0.00 -1.71 0.00 0.00 66.02 62.04 1wla s SER 58 CO 0.39 -0.42 1.36 -0.33 1.20 0.00 0.00 173.24 175.44 1wla h GLU 59 N 7.65 0.00 -0.21 5.44 4.39 -1.88 -3.03 114.58 126.94 1wla h GLU 59 Ca -0.26 0.00 -0.08 0.00 0.34 0.00 0.00 59.36 59.36 1wla h GLU 59 Cb 1.11 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.75 1wla h GLU 59 CO 0.82 0.81 -0.20 0.22 -1.16 0.00 0.00 179.01 179.50 1wla h ASP 60 N 0.00 0.37 -0.45 1.42 3.58 -1.96 -0.13 116.42 119.24 1wla h ASP 60 Ca -0.01 -0.11 -0.13 0.00 0.42 0.00 0.00 57.03 57.21 1wla h ASP 60 Cb 1.60 -0.10 -0.01 0.00 1.72 0.00 0.00 39.33 42.54 1wla h ASP 60 CO 0.10 0.59 -0.21 0.25 -2.88 0.00 0.00 179.24 177.10 1wla h LEU 61 N 0.34 0.96 -0.96 2.28 5.85 -1.87 -0.20 115.31 121.72 1wla h LEU 61 Ca 0.06 -0.40 -0.04 0.00 0.84 0.00 0.00 57.88 58.34 1wla h LEU 61 Cb 0.55 -0.27 -0.03 0.00 0.37 0.00 0.00 40.66 41.29 1wla h LEU 61 CO 0.04 1.15 0.29 0.50 -0.34 0.00 0.00 178.44 180.07 1wla h LYS 62 N 0.78 1.04 0.26 1.25 3.64 -1.31 -0.94 116.57 121.28 1wla h LYS 62 Ca 0.10 -0.17 -0.01 0.00 -1.27 0.00 0.00 60.65 59.30 1wla h LYS 62 Cb 0.78 -0.18 -0.00 0.00 -0.41 0.00 0.00 32.23 32.42 1wla h LYS 62 CO 0.06 0.84 -0.16 -0.22 -2.27 0.00 0.00 179.45 177.70 1wla h LYS 63 N 1.02 -0.39 -0.84 1.90 3.64 -0.71 -1.88 116.57 119.31 1wla h LYS 63 Ca 0.24 0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.65 1wla h LYS 63 Cb 0.19 0.09 -0.04 0.00 -0.41 0.00 0.00 32.23 32.05 1wla h LYS 63 CO -0.02 -0.26 0.53 1.25 -2.27 0.00 0.00 179.45 178.68 1wla h HIS 64 N -0.41 1.09 -0.77 1.91 2.76 -0.80 -1.94 115.15 117.00 1wla h HIS 64 Ca -0.03 0.01 0.10 0.00 -2.20 0.00 0.00 60.37 58.25 1wla h HIS 64 Cb 0.34 -0.36 -0.07 0.00 1.55 0.00 0.00 27.41 28.86 1wla h HIS 64 CO -0.09 0.71 0.41 0.78 -1.30 0.00 0.00 177.93 178.43 1wla h GLY 65 N 1.16 1.17 0.90 5.26 0.00 -0.76 -0.50 103.07 110.30 1wla h GLY 65 Ca 0.31 -0.26 -0.02 0.00 0.00 0.00 0.00 47.33 47.36 1wla h GLY 65 CO -0.06 0.08 0.09 -0.84 0.00 0.00 0.00 176.54 175.81 1wla h THR 66 N 0.68 1.19 -0.39 4.70 2.02 -0.68 -0.74 112.91 119.69 1wla h THR 66 Ca 0.38 -0.61 0.03 0.00 0.77 0.00 0.00 66.41 66.98 1wla h THR 66 Cb 0.39 1.08 -0.03 0.00 -1.74 0.00 0.00 68.15 67.85 1wla h THR 66 CO -0.27 0.20 0.19 0.58 0.37 0.00 0.00 175.52 176.59 1wla h VAL 67 N 0.28 0.97 0.31 3.16 2.07 -0.74 0.32 116.25 122.62 1wla h VAL 67 Ca 0.09 -0.13 -0.02 0.00 0.82 0.00 0.00 66.70 67.46 1wla h VAL 67 Cb 0.22 0.55 0.00 0.00 -1.52 0.00 0.00 31.29 30.55 1wla h VAL 67 CO -0.00 0.07 -0.15 0.58 0.02 0.00 0.00 177.57 178.09 1wla h VAL 68 N 0.39 0.70 0.00 2.57 2.07 -0.83 -2.02 116.25 119.12 1wla h VAL 68 Ca 0.17 -0.04 -0.04 0.00 0.82 0.00 0.00 66.70 67.60 1wla h VAL 68 Cb 0.08 0.72 -0.01 0.00 -1.52 0.00 0.00 31.29 30.57 1wla h VAL 68 CO -0.12 0.01 -0.20 -0.07 0.02 0.00 0.00 177.57 177.21 1wla h LEU 69 N -0.44 0.00 -0.42 2.57 3.38 -1.11 -1.35 115.31 117.94 1wla h LEU 69 Ca -0.04 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.87 1wla h LEU 69 Cb 0.33 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.07 1wla h LEU 69 CO 0.07 0.20 0.05 0.74 0.09 0.00 0.00 178.44 179.59 1wla h THR 70 N 0.00 1.25 -0.37 0.22 2.02 -0.78 -2.03 112.91 113.22 1wla h THR 70 Ca -0.00 -0.91 -0.16 0.00 0.77 0.00 0.00 66.41 66.10 1wla h THR 70 Cb 0.64 1.03 -0.01 0.00 -1.74 0.00 0.00 68.15 68.07 1wla h THR 70 CO 0.03 0.31 -0.41 0.00 0.37 0.00 0.00 175.52 175.82 1wla h ALA 71 N 0.92 0.57 -0.30 6.16 0.00 -1.04 -2.27 119.26 123.30 1wla h ALA 71 Ca 0.13 -0.46 -0.04 0.00 0.00 0.00 0.00 54.91 54.53 1wla h ALA 71 Cb 0.40 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.06 1wla h ALA 71 CO 0.01 0.68 0.03 1.25 0.00 0.00 0.00 179.25 181.22 1wla h LEU 72 N 0.75 0.48 -1.37 0.00 5.85 -1.25 -2.38 115.31 117.40 1wla h LEU 72 Ca 0.06 -0.28 0.03 0.00 0.84 0.00 0.00 57.88 58.53 1wla h LEU 72 Cb 1.00 -0.13 -0.04 0.00 0.37 0.00 0.00 40.66 41.87 1wla h LEU 72 CO 0.10 0.64 0.45 1.23 -0.34 0.00 0.00 178.44 180.52 1wla h GLY 73 N 0.31 0.93 1.07 3.75 0.00 -1.36 0.22 103.07 107.99 1wla h GLY 73 Ca 0.09 -0.32 -0.05 0.00 0.00 0.00 0.00 47.33 47.05 1wla h GLY 73 CO 0.01 0.28 0.30 -1.33 0.00 0.00 0.00 176.54 175.80 1wla h GLY 74 N 0.82 1.26 0.82 4.60 0.00 -0.91 -1.05 103.07 108.62 1wla h GLY 74 Ca 0.27 -0.69 -0.10 0.00 0.00 0.00 0.00 47.33 46.81 1wla h GLY 74 CO -0.08 0.65 -0.29 -2.22 0.00 0.00 0.00 176.54 174.61 1wla h ILE 75 N 1.14 1.35 -0.74 2.60 2.04 -0.86 -3.12 117.51 119.93 1wla h ILE 75 Ca 0.26 -1.53 0.03 0.00 1.00 0.00 0.00 64.86 64.62 1wla h ILE 75 Cb 0.23 1.94 -0.04 0.00 -0.74 0.00 0.00 36.82 38.21 1wla h ILE 75 CO -0.02 0.46 0.49 -0.07 0.00 0.00 0.00 178.15 179.01 1wla h LEU 76 N 0.12 0.79 -1.39 1.44 3.38 -0.23 -1.31 115.31 118.10 1wla h LEU 76 Ca 0.01 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1wla h LEU 76 Cb 0.88 -0.18 0.00 0.00 0.09 0.00 0.00 40.66 41.44 1wla h LEU 76 CO 0.07 0.55 0.00 0.11 0.09 0.00 0.00 178.44 179.25 1wla h LYS 77 N 0.91 0.00 -0.00 1.13 1.57 -1.13 -1.80 116.57 117.25 1wla h LYS 77 Ca 0.29 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.07 1wla h LYS 77 Cb 0.03 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.34 1wla h LYS 77 CO -0.08 0.00 -0.04 1.63 -0.57 0.00 0.00 179.45 180.39 1wla n LYS 78 N -2.59 0.10 -3.79 3.15 4.76 -0.49 -4.95 118.16 114.34 1wla n LYS 78 Ca 0.00 -0.01 -0.35 0.00 -2.87 0.00 0.00 58.31 55.08 1wla n LYS 78 Cb 0.19 -1.50 0.04 0.00 -1.84 0.00 0.00 35.03 31.91 1wla n LYS 78 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 1wla n LYS 79 N -1.44 -1.07 -0.38 1.97 5.02 -0.68 -1.41 118.16 120.17 1wla n LYS 79 Ca 0.08 0.36 0.00 0.00 -2.02 0.00 0.00 58.31 56.74 1wla n LYS 79 Cb 0.32 -3.76 0.00 0.00 -0.02 0.00 0.00 35.03 31.57 1wla n LYS 79 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1wla n GLY 80 N -1.79 2.21 2.71 0.72 0.00 -1.26 -4.91 105.19 102.88 1wla n GLY 80 Ca -0.11 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.52 1wla n GLY 80 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1wla n HIS 81 N -2.00 2.71 -1.11 1.61 8.25 -0.50 -4.70 115.22 119.48 1wla n HIS 81 Ca 0.00 -2.43 0.06 0.00 -0.26 0.00 0.00 57.72 55.09 1wla n HIS 81 Cb 0.00 -1.28 0.23 0.00 1.12 0.00 0.00 29.99 30.06 1wla n HIS 81 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 1wla n HIS 82 N 0.04 0.85 -0.20 4.41 1.44 -1.26 -4.75 115.22 115.76 1wla n HIS 82 Ca 0.52 -1.05 0.01 0.00 -2.01 0.00 0.00 57.72 55.18 1wla n HIS 82 Cb 0.28 -0.33 0.11 0.00 0.12 0.00 0.00 29.99 30.17 1wla n HIS 82 CO 0.00 0.00 0.00 0.93 -2.81 0.00 0.00 176.34 174.46 1wla h GLU 83 N 1.38 0.19 -0.37 -1.40 3.07 -1.99 -0.15 114.58 115.30 1wla h GLU 83 Ca 0.05 -0.01 0.02 0.00 -0.50 0.00 0.00 59.36 58.92 1wla h GLU 83 Cb 1.44 -0.04 -0.03 0.00 -0.84 0.00 0.00 28.75 29.28 1wla h GLU 83 CO 0.23 0.12 0.20 0.00 -1.40 0.00 0.00 179.01 178.17 1wla h ALA 84 N 1.52 0.47 0.00 3.43 0.00 -2.01 -2.16 119.26 120.51 1wla h ALA 84 Ca 0.32 0.00 -0.17 0.00 0.00 0.00 0.00 54.91 55.06 1wla h ALA 84 Cb 0.51 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.19 1wla h ALA 84 CO -0.46 -0.15 -0.82 0.93 0.00 0.00 0.00 179.25 178.75 1wla h GLU 85 N 0.42 0.03 0.05 0.00 3.07 -1.82 -3.38 114.58 112.94 1wla h GLU 85 Ca 0.15 -0.03 -0.07 0.00 -0.50 0.00 0.00 59.36 58.91 1wla h GLU 85 Cb 0.03 0.01 0.01 0.00 -0.84 0.00 0.00 28.75 27.96 1wla h GLU 85 CO -0.09 0.83 -0.29 1.25 -1.40 0.00 0.00 179.01 179.32 1wla h LEU 86 N 0.02 0.17 -0.86 1.33 5.85 -0.83 -3.36 115.31 117.63 1wla h LEU 86 Ca -0.01 -0.96 0.12 0.00 0.84 0.00 0.00 57.88 57.86 1wla h LEU 86 Cb 1.45 -0.06 -0.13 0.00 0.37 0.00 0.00 40.66 42.29 1wla h LEU 86 CO 0.11 1.12 -0.38 1.17 -0.34 0.00 0.00 178.44 180.13 1wla n LYS 87 N -4.44 -0.24 -0.35 1.25 4.81 -0.83 -0.67 118.16 117.69 1wla n LYS 87 Ca -0.11 1.32 -0.02 0.00 -0.87 0.00 0.00 58.31 58.63 1wla n LYS 87 Cb 0.59 -1.96 0.11 0.00 0.02 0.00 0.00 35.03 33.79 1wla n LYS 87 CO 0.00 0.00 0.00 -1.00 1.17 0.00 0.00 177.40 177.57 1wla h PRO 88 N 0.00 1.20 0.02 1.64 0.13 -1.78 0.37 132.00 133.58 1wla h PRO 88 Ca 0.26 -0.07 -0.00 0.00 -0.87 0.00 0.00 66.00 65.32 1wla h PRO 88 Cb 0.48 -0.27 0.00 0.00 0.13 0.00 0.00 31.00 31.34 1wla h PRO 88 CO -0.85 0.79 -0.01 1.25 -0.23 0.00 0.00 178.00 178.96 1wla h LEU 89 N 1.24 -0.02 -1.20 1.56 5.85 -1.03 -1.57 115.31 120.13 1wla h LEU 89 Ca 0.36 -0.16 0.02 0.00 0.84 0.00 0.00 57.88 58.94 1wla h LEU 89 Cb -0.09 0.00 -0.04 0.00 0.37 0.00 0.00 40.66 40.90 1wla h LEU 89 CO -0.09 0.14 0.54 0.00 -0.34 0.00 0.00 178.44 178.69 1wla h ALA 90 N 0.80 1.44 -0.10 1.25 0.00 -0.94 -0.38 119.26 121.33 1wla h ALA 90 Ca -0.00 -0.05 -0.19 0.00 0.00 0.00 0.00 54.91 54.67 1wla h ALA 90 Cb 0.17 -0.32 0.01 0.00 0.00 0.00 0.00 17.79 17.66 1wla h ALA 90 CO 0.00 0.50 -0.67 1.96 0.00 0.00 0.00 179.25 181.05 1wla h GLN 91 N 1.08 0.62 -0.06 0.00 4.20 -0.79 -2.30 115.11 117.87 1wla h GLN 91 Ca 0.31 -0.54 -0.15 0.00 0.06 0.00 0.00 58.65 58.34 1wla h GLN 91 Cb -0.07 0.12 -0.01 0.00 0.30 0.00 0.00 27.48 27.82 1wla h GLN 91 CO -0.08 1.16 -0.61 0.66 -0.67 0.00 0.00 178.83 179.29 1wla h SER 92 N 0.26 0.23 1.17 1.46 4.64 -1.14 -0.05 113.55 120.12 1wla h SER 92 Ca -0.06 -0.14 -0.06 0.00 -0.47 0.00 0.00 61.79 61.07 1wla h SER 92 Cb 1.32 -0.07 -0.01 0.00 -0.31 0.00 0.00 62.40 63.33 1wla h SER 92 CO 0.14 0.79 -0.28 0.45 -0.87 0.00 0.00 176.83 177.05 1wla h HIS 93 N 0.15 0.00 0.00 4.77 3.86 -0.96 -0.11 115.15 122.86 1wla h HIS 93 Ca -0.01 0.00 -0.11 0.00 -1.16 0.00 0.00 60.37 59.09 1wla h HIS 93 Cb 1.12 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 29.57 1wla h HIS 93 CO 0.02 0.28 -0.63 0.00 0.86 0.00 0.00 177.93 178.46 1wla h ALA 94 N 1.72 0.13 0.02 2.45 0.00 -1.34 0.23 119.26 122.47 1wla h ALA 94 Ca -0.00 -0.80 -0.30 0.00 0.00 0.00 0.00 54.91 53.80 1wla h ALA 94 Cb 0.94 0.39 -0.04 0.00 0.00 0.00 0.00 17.79 19.07 1wla h ALA 94 CO 0.04 0.37 -1.73 1.79 0.00 0.00 0.00 179.25 179.72 1wla h THR 95 N -1.00 0.84 0.00 0.00 1.35 -1.06 -3.30 112.91 109.74 1wla h THR 95 Ca -0.16 -2.67 -0.13 0.00 -0.55 0.00 0.00 66.41 62.90 1wla h THR 95 Cb 1.04 2.46 -0.02 0.00 -1.73 0.00 0.00 68.15 69.90 1wla h THR 95 CO -0.10 0.58 -1.25 1.17 -0.25 0.00 0.00 175.52 175.66 1wla n LYS 96 N -3.14 0.53 0.16 4.72 4.81 -0.71 -4.64 118.16 119.89 1wla n LYS 96 Ca -0.19 0.34 0.12 0.00 -0.87 0.00 0.00 58.31 57.71 1wla n LYS 96 Cb 1.05 -1.54 0.10 0.00 0.02 0.00 0.00 35.03 34.65 1wla n LYS 96 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 1wla h HIS 97 N -1.00 0.00 -5.90 5.64 3.86 -1.18 -3.49 115.15 113.09 1wla h HIS 97 Ca -0.20 0.00 -0.32 0.00 -1.16 0.00 0.00 60.37 58.70 1wla h HIS 97 Cb 1.05 0.00 0.10 0.00 1.06 0.00 0.00 27.41 29.63 1wla h HIS 97 CO -0.24 0.00 -0.79 1.63 0.86 0.00 0.00 177.93 179.39 1wla n LYS 98 N -2.89 -1.56 -3.42 2.45 4.76 -0.22 -4.98 118.16 112.30 1wla n LYS 98 Ca 0.02 0.76 -0.44 0.00 -2.87 0.00 0.00 58.31 55.78 1wla n LYS 98 Cb 0.54 -4.76 -0.09 0.00 -1.84 0.00 0.00 35.03 28.88 1wla n LYS 98 CO 0.00 0.00 0.00 0.42 -1.37 0.00 0.00 177.40 176.45 1wla s ILE 99 N -3.34 5.24 0.59 -0.18 -1.09 0.65 -5.01 121.20 118.06 1wla s ILE 99 Ca 0.37 -0.91 -0.19 0.00 -2.23 0.00 0.00 60.65 57.69 1wla s ILE 99 Cb -0.10 -4.05 -0.04 0.00 -1.58 0.00 0.00 42.46 36.69 1wla s ILE 99 CO 0.81 -0.47 1.19 -0.81 -1.23 0.00 0.00 174.94 174.43 1wla n PRO 100 N 5.18 1.21 -0.11 2.79 -0.04 -1.26 -4.73 135.00 138.05 1wla n PRO 100 Ca -0.12 0.46 0.10 0.00 -0.04 0.00 0.00 63.50 63.90 1wla n PRO 100 Cb 0.45 -2.40 0.45 0.00 -0.04 0.00 0.00 33.50 31.96 1wla n PRO 100 CO 0.00 0.00 0.00 0.97 -0.04 0.00 0.00 175.50 176.43 1wla h ILE 101 N 0.81 0.94 -1.00 0.52 6.09 -1.94 0.47 117.51 123.40 1wla h ILE 101 Ca -0.50 -0.18 0.20 0.00 -1.37 0.00 0.00 64.86 63.02 1wla h ILE 101 Cb 1.34 0.38 -0.11 0.00 0.47 0.00 0.00 36.82 38.89 1wla h ILE 101 CO 0.54 0.09 0.60 0.50 -3.07 0.00 0.00 178.15 176.81 1wla h LYS 102 N 0.52 0.69 0.00 2.19 1.63 -2.00 -0.30 116.57 119.31 1wla h LYS 102 Ca 0.28 -0.04 -0.03 0.00 -0.85 0.00 0.00 60.65 60.01 1wla h LYS 102 Cb 0.43 -0.16 -0.00 0.00 -0.60 0.00 0.00 32.23 31.90 1wla h LYS 102 CO -0.09 0.46 -0.16 1.88 -3.45 0.00 0.00 179.45 178.09 1wla h TYR 103 N 0.71 0.00 -0.01 1.91 -1.99 -1.24 -0.66 116.97 115.68 1wla h TYR 103 Ca 0.60 0.00 -0.16 0.00 2.00 0.00 0.00 58.73 61.17 1wla h TYR 103 Cb 0.98 0.00 -0.02 0.00 2.00 0.00 0.00 36.73 39.69 1wla h TYR 103 CO -0.01 0.16 -0.72 -0.07 -0.00 0.00 0.00 178.16 177.52 1wla h LEU 104 N 0.00 0.12 -0.09 3.88 3.38 -1.14 -1.14 115.31 120.32 1wla h LEU 104 Ca -0.00 -0.08 -0.01 0.00 0.09 0.00 0.00 57.88 57.88 1wla h LEU 104 Cb 0.43 -0.03 -0.00 0.00 0.09 0.00 0.00 40.66 41.14 1wla h LEU 104 CO 0.02 0.80 0.01 -0.08 0.09 0.00 0.00 178.44 179.28 1wla h GLU 105 N 0.06 0.15 -0.01 1.13 4.81 -0.53 -2.34 114.58 117.86 1wla h GLU 105 Ca -0.02 -0.04 0.03 0.00 -0.13 0.00 0.00 59.36 59.20 1wla h GLU 105 Cb 1.28 -0.02 -0.04 0.00 0.63 0.00 0.00 28.75 30.60 1wla h GLU 105 CO 0.10 0.39 -0.18 0.74 -0.73 0.00 0.00 179.01 179.33 1wla h PHE 106 N -0.10 -0.46 -0.16 0.92 0.04 -1.01 -1.49 116.94 114.69 1wla h PHE 106 Ca 0.03 0.02 -0.03 0.00 2.80 0.00 0.00 57.97 60.78 1wla h PHE 106 Cb 0.31 0.21 -0.01 0.00 2.20 0.00 0.00 35.95 38.66 1wla h PHE 106 CO 0.02 -0.26 -0.03 0.97 -0.60 0.00 0.00 178.31 178.41 1wla h ILE 107 N -0.28 1.12 -0.46 -0.55 2.10 -1.24 -1.39 117.51 116.80 1wla h ILE 107 Ca 0.06 -0.50 -0.01 0.00 1.08 0.00 0.00 64.86 65.48 1wla h ILE 107 Cb 0.36 1.05 -0.02 0.00 -1.09 0.00 0.00 36.82 37.12 1wla h ILE 107 CO -0.18 0.16 0.24 0.28 -1.08 0.00 0.00 178.15 177.58 1wla h SER 108 N 0.23 0.58 -0.25 2.19 0.02 -0.89 -1.13 113.55 114.30 1wla h SER 108 Ca 0.05 -0.10 -0.02 0.00 -0.84 0.00 0.00 61.79 60.87 1wla h SER 108 Cb 0.21 -0.15 -0.01 0.00 0.14 0.00 0.00 62.40 62.59 1wla h SER 108 CO 0.01 0.52 0.06 0.44 -1.14 0.00 0.00 176.83 176.72 1wla h ASP 109 N 0.60 0.38 -0.80 3.07 3.32 -0.79 -2.91 116.42 119.29 1wla h ASP 109 Ca 0.16 -0.23 0.15 0.00 0.02 0.00 0.00 57.03 57.12 1wla h ASP 109 Cb 0.08 -0.10 -0.10 0.00 0.22 0.00 0.00 39.33 39.43 1wla h ASP 109 CO -0.02 0.51 0.36 0.00 -1.72 0.00 0.00 179.24 178.37 1wla h ALA 110 N 0.88 1.17 -0.14 3.45 0.00 -1.00 0.42 119.26 124.04 1wla h ALA 110 Ca 0.08 0.10 0.01 0.00 0.00 0.00 0.00 54.91 55.10 1wla h ALA 110 Cb 0.28 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.11 1wla h ALA 110 CO 0.00 -0.16 0.06 0.82 0.00 0.00 0.00 179.25 179.96 1wla h ILE 111 N 0.52 0.98 -0.91 0.00 2.04 -1.08 -1.48 117.51 117.58 1wla h ILE 111 Ca 0.44 -0.04 -0.02 0.00 1.00 0.00 0.00 64.86 66.24 1wla h ILE 111 Cb 0.65 0.84 -0.04 0.00 -0.74 0.00 0.00 36.82 37.53 1wla h ILE 111 CO -0.39 0.02 0.51 0.40 0.00 0.00 0.00 178.15 178.69 1wla h ILE 112 N 0.13 1.26 0.18 -0.67 5.03 -1.13 -1.10 117.51 121.20 1wla h ILE 112 Ca 0.06 -0.63 0.01 0.00 -0.12 0.00 0.00 64.86 64.18 1wla h ILE 112 Cb 0.02 0.02 -0.02 0.00 -3.03 0.00 0.00 36.82 33.81 1wla h ILE 112 CO -0.05 0.29 -0.24 -0.74 -0.68 0.00 0.00 178.15 176.73 1wla h HIS 113 N 1.27 -0.63 -0.73 1.37 2.76 -0.69 -2.61 115.15 115.89 1wla h HIS 113 Ca 0.32 0.01 0.07 0.00 -2.20 0.00 0.00 60.37 58.57 1wla h HIS 113 Cb 0.01 0.26 -0.06 0.00 1.55 0.00 0.00 27.41 29.17 1wla h HIS 113 CO 0.01 -0.34 0.42 0.28 -1.30 0.00 0.00 177.93 176.99 1wla h VAL 114 N -0.47 0.96 -0.43 5.26 2.07 -1.09 -0.07 116.25 122.48 1wla h VAL 114 Ca 0.01 -0.26 0.01 0.00 0.82 0.00 0.00 66.70 67.28 1wla h VAL 114 Cb 0.47 0.15 -0.02 0.00 -1.52 0.00 0.00 31.29 30.36 1wla h VAL 114 CO -0.10 0.14 0.27 -0.07 0.02 0.00 0.00 177.57 177.83 1wla h LEU 115 N 0.75 0.46 -0.84 2.57 3.38 -1.08 -0.19 115.31 120.37 1wla h LEU 115 Ca 0.33 -0.01 -0.09 0.00 0.09 0.00 0.00 57.88 58.21 1wla h LEU 115 Cb 0.22 -0.11 -0.02 0.00 0.09 0.00 0.00 40.66 40.85 1wla h LEU 115 CO -0.20 0.33 -0.06 0.45 0.09 0.00 0.00 178.44 179.06 1wla h HIS 116 N 0.55 0.87 -0.26 1.13 3.86 -0.94 -0.83 115.15 119.54 1wla h HIS 116 Ca 0.16 -0.14 -0.03 0.00 -1.16 0.00 0.00 60.37 59.20 1wla h HIS 116 Cb -0.04 -0.23 -0.01 0.00 1.06 0.00 0.00 27.41 28.19 1wla h HIS 116 CO -0.05 0.84 0.05 1.03 0.86 0.00 0.00 177.93 180.65 1wla h SER 117 N 0.74 0.41 1.73 2.45 0.87 -0.70 -2.51 113.55 116.54 1wla h SER 117 Ca 0.13 -0.25 -0.04 0.00 -1.23 0.00 0.00 61.79 60.40 1wla h SER 117 Cb 0.53 -0.11 -0.01 0.00 -0.44 0.00 0.00 62.40 62.38 1wla h SER 117 CO 0.03 0.56 -0.28 0.11 -0.53 0.00 0.00 176.83 176.72 1wla h LYS 118 N 0.25 0.00 -1.66 2.24 1.57 -1.03 -3.37 116.57 114.57 1wla h LYS 118 Ca 0.08 0.00 -0.50 0.00 -1.87 0.00 0.00 60.65 58.36 1wla h LYS 118 Cb 0.32 0.00 -0.41 0.00 0.08 0.00 0.00 32.23 32.22 1wla h LYS 118 CO 0.00 0.17 -0.96 0.72 -0.57 0.00 0.00 179.45 178.81 1wla n HIS 119 N -3.10 2.11 -1.66 -1.35 8.25 -0.32 -5.09 115.22 114.05 1wla n HIS 119 Ca 0.03 -3.39 -0.47 0.00 -0.26 0.00 0.00 57.72 53.62 1wla n HIS 119 Cb 0.61 -0.34 -0.04 0.00 1.12 0.00 0.00 29.99 31.33 1wla n HIS 119 CO 0.00 0.00 0.00 -0.35 0.64 0.00 0.00 176.34 176.63 1wla n PRO 120 N -0.12 2.23 0.00 -0.41 -0.04 -0.95 -0.57 135.00 135.14 1wla n PRO 120 Ca 0.25 0.80 0.00 0.00 -0.04 0.00 0.00 63.50 64.51 1wla n PRO 120 Cb 0.65 -2.73 0.00 0.00 -0.04 0.00 0.00 33.50 31.37 1wla n PRO 120 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1wla n GLY 121 N 4.63 1.78 1.99 0.55 0.00 -1.26 -4.88 105.19 108.01 1wla n GLY 121 Ca 0.24 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 46.21 1wla n GLY 121 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1wla n ASP 122 N 0.00 2.30 -3.60 1.61 5.75 0.26 -4.84 116.55 118.03 1wla n ASP 122 Ca 0.00 -2.73 -0.27 0.00 -0.01 0.00 0.00 54.79 51.78 1wla n ASP 122 Cb 0.00 -0.41 -0.11 0.00 -1.03 0.00 0.00 41.12 39.57 1wla n ASP 122 CO 0.00 0.00 0.00 0.33 -0.11 0.00 0.00 177.20 177.42 1wla n PHE 123 N -0.46 1.04 -0.79 2.11 7.35 -1.20 -5.05 117.46 120.46 1wla n PHE 123 Ca 0.18 -3.78 -0.29 0.00 -0.76 0.00 0.00 57.45 52.80 1wla n PHE 123 Cb 0.91 -0.17 0.21 0.00 0.35 0.00 0.00 39.48 40.78 1wla n PHE 123 CO 0.00 0.00 0.00 0.20 -0.76 0.00 0.00 176.76 176.20 1wla s GLY 124 N -0.73 1.58 0.20 7.13 0.00 -1.26 -4.74 107.32 109.50 1wla s GLY 124 Ca 0.30 -0.07 -0.11 0.00 0.00 0.00 0.00 44.72 44.85 1wla s GLY 124 CO -0.18 0.56 1.85 0.00 0.00 0.00 0.00 173.10 175.33 1wla h ALA 125 N -2.23 0.89 -0.15 3.20 0.00 -1.99 0.45 119.26 119.42 1wla h ALA 125 Ca -0.56 -0.03 -0.07 0.00 0.00 0.00 0.00 54.91 54.25 1wla h ALA 125 Cb 1.32 -0.23 -0.00 0.00 0.00 0.00 0.00 17.79 18.87 1wla h ALA 125 CO 0.51 0.22 -0.17 0.38 0.00 0.00 0.00 179.25 180.18 1wla h ASP 126 N 0.86 0.42 -0.44 0.00 2.03 -1.99 -2.36 116.42 114.93 1wla h ASP 126 Ca 0.27 -0.49 0.00 0.00 -0.73 0.00 0.00 57.03 56.08 1wla h ASP 126 Cb -0.01 -0.12 -0.02 0.00 -0.83 0.00 0.00 39.33 38.35 1wla h ASP 126 CO -0.10 0.83 0.29 0.00 -1.03 0.00 0.00 179.24 179.23 1wla h ALA 127 N 0.60 0.56 -0.78 4.15 0.00 -1.83 -1.00 119.26 120.96 1wla h ALA 127 Ca 0.02 -0.04 0.07 0.00 0.00 0.00 0.00 54.91 54.96 1wla h ALA 127 Cb 0.72 -0.18 -0.06 0.00 0.00 0.00 0.00 17.79 18.27 1wla h ALA 127 CO 0.04 0.02 0.46 0.37 0.00 0.00 0.00 179.25 180.14 1wla h GLN 128 N 0.60 0.79 0.26 0.00 4.15 -0.12 -1.47 115.11 119.32 1wla h GLN 128 Ca 0.16 -0.05 -0.01 0.00 0.77 0.00 0.00 58.65 59.52 1wla h GLN 128 Cb -0.05 -0.18 0.00 0.00 0.21 0.00 0.00 27.48 27.46 1wla h GLN 128 CO -0.03 0.52 -0.13 0.78 -1.93 0.00 0.00 178.83 178.04 1wla h GLY 129 N 0.81 -0.37 0.99 2.39 0.00 -0.88 -1.02 103.07 104.99 1wla h GLY 129 Ca 0.36 0.14 -0.01 0.00 0.00 0.00 0.00 47.33 47.81 1wla h GLY 129 CO -0.20 -0.13 0.32 0.00 0.00 0.00 0.00 176.54 176.53 1wla h ALA 130 N 0.30 0.77 -0.48 3.60 0.00 -1.02 -1.77 119.26 120.66 1wla h ALA 130 Ca -0.04 -0.10 -0.03 0.00 0.00 0.00 0.00 54.91 54.74 1wla h ALA 130 Cb 0.32 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.85 1wla h ALA 130 CO 0.06 0.29 0.18 1.98 0.00 0.00 0.00 179.25 181.76 1wla h MET 131 N 0.81 0.72 -0.06 0.00 -1.53 -1.22 -1.00 114.93 112.66 1wla h MET 131 Ca 0.21 -0.14 0.00 0.00 -3.44 0.00 0.00 59.70 56.33 1wla h MET 131 Cb 0.05 -0.11 -0.00 0.00 -0.55 0.00 0.00 31.60 30.98 1wla h MET 131 CO -0.03 0.66 0.04 1.15 0.14 0.00 0.00 176.91 178.86 1wla h THR 132 N 0.64 1.02 -0.65 -0.77 2.02 -1.07 -0.56 112.91 113.54 1wla h THR 132 Ca 0.16 -0.03 -0.00 0.00 0.77 0.00 0.00 66.41 67.31 1wla h THR 132 Cb 0.21 0.94 -0.03 0.00 -1.74 0.00 0.00 68.15 67.52 1wla h THR 132 CO -0.01 0.02 0.40 0.11 0.37 0.00 0.00 175.52 176.40 1wla h LYS 133 N 0.07 0.88 -0.18 6.66 1.57 -1.12 -0.95 116.57 123.50 1wla h LYS 133 Ca 0.02 -0.07 -0.15 0.00 -1.87 0.00 0.00 60.65 58.59 1wla h LYS 133 Cb -0.01 -0.19 -0.01 0.00 0.08 0.00 0.00 32.23 32.11 1wla h LYS 133 CO -0.00 0.61 -0.50 0.00 -0.57 0.00 0.00 179.45 178.99 1wla h ALA 134 N 1.55 0.80 -0.25 3.86 0.00 -0.60 -1.77 119.26 122.84 1wla h ALA 134 Ca 0.24 -0.48 -0.12 0.00 0.00 0.00 0.00 54.91 54.54 1wla h ALA 134 Cb -0.05 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 1wla h ALA 134 CO -0.05 0.67 -0.36 -0.07 0.00 0.00 0.00 179.25 179.44 1wla h LEU 135 N 0.39 0.59 -0.45 0.00 3.38 -0.68 -2.06 115.31 116.47 1wla h LEU 135 Ca 0.02 -0.25 -0.03 0.00 0.09 0.00 0.00 57.88 57.71 1wla h LEU 135 Cb 1.01 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 41.58 1wla h LEU 135 CO 0.09 0.90 0.17 -0.33 0.09 0.00 0.00 178.44 179.36 1wla h GLU 136 N 0.47 0.69 -0.15 1.13 5.08 -1.00 -0.32 114.58 120.48 1wla h GLU 136 Ca 0.05 -0.13 0.02 0.00 -1.00 0.00 0.00 59.36 58.29 1wla h GLU 136 Cb 0.85 -0.11 -0.02 0.00 0.50 0.00 0.00 28.75 29.97 1wla h GLU 136 CO 0.07 0.63 0.04 1.25 -1.00 0.00 0.00 179.01 180.00 1wla h LEU 137 N 0.59 0.03 0.14 1.33 5.85 -1.24 0.45 115.31 122.46 1wla h LEU 137 Ca 0.15 0.02 0.02 0.00 0.84 0.00 0.00 57.88 58.91 1wla h LEU 137 Cb 0.21 0.02 -0.04 0.00 0.37 0.00 0.00 40.66 41.22 1wla h LEU 137 CO -0.01 0.04 -0.36 0.15 -0.34 0.00 0.00 178.44 177.91 1wla h PHE 138 N 0.10 -1.01 -0.92 1.25 3.57 -1.22 -1.34 116.94 117.37 1wla h PHE 138 Ca 0.06 0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.58 1wla h PHE 138 Cb 0.05 0.42 -0.04 0.00 2.79 0.00 0.00 35.95 39.17 1wla h PHE 138 CO -0.12 -0.47 0.54 -0.09 -2.23 0.00 0.00 178.31 175.94 1wla h ARG 139 N -0.61 1.26 -0.68 1.11 2.43 -0.81 -2.30 114.38 114.79 1wla h ARG 139 Ca 0.02 -0.12 -0.03 0.00 -0.81 0.00 0.00 59.98 59.04 1wla h ARG 139 Cb 0.63 -0.26 -0.03 0.00 -0.42 0.00 0.00 29.97 29.89 1wla h ARG 139 CO -0.20 0.89 0.29 -0.97 -1.51 0.00 0.00 179.97 178.47 1wla h ASN 140 N 1.28 0.91 -0.26 -3.80 -1.24 0.27 -0.21 115.58 112.53 1wla h ASN 140 Ca 0.33 -0.16 -0.09 0.00 0.71 0.00 0.00 56.30 57.09 1wla h ASN 140 Cb -0.03 -0.24 -0.02 0.00 0.73 0.00 0.00 38.32 38.76 1wla h ASN 140 CO -0.06 0.82 -0.15 0.44 -1.29 0.00 0.00 177.43 177.18 1wla h ASP 141 N 0.95 0.69 -0.27 1.15 3.32 -1.04 -1.59 116.42 119.64 1wla h ASP 141 Ca 0.23 -0.21 -0.09 0.00 0.02 0.00 0.00 57.03 56.98 1wla h ASP 141 Cb 0.17 -0.19 -0.01 0.00 0.22 0.00 0.00 39.33 39.53 1wla h ASP 141 CO -0.02 0.85 -0.18 0.40 -1.72 0.00 0.00 179.24 178.57 1wla h ILE 142 N 0.62 1.30 -0.92 0.35 2.04 -1.22 -3.05 117.51 116.63 1wla h ILE 142 Ca 0.10 -1.30 0.09 0.00 1.00 0.00 0.00 64.86 64.76 1wla h ILE 142 Cb 0.61 1.56 -0.07 0.00 -0.74 0.00 0.00 36.82 38.18 1wla h ILE 142 CO 0.04 0.41 0.57 0.00 0.00 0.00 0.00 178.15 179.17 1wla h ALA 143 N 0.72 1.33 -0.38 1.87 0.00 -0.76 0.26 119.26 122.30 1wla h ALA 143 Ca 0.05 0.01 0.03 0.00 0.00 0.00 0.00 54.91 55.01 1wla h ALA 143 Cb 0.71 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 18.27 1wla h ALA 143 CO 0.05 0.23 0.18 0.00 0.00 0.00 0.00 179.25 179.71 1wla h ALA 144 N 1.48 0.46 -0.26 0.00 0.00 -1.21 -1.50 119.26 118.23 1wla h ALA 144 Ca 0.44 0.02 -0.10 0.00 0.00 0.00 0.00 54.91 55.27 1wla h ALA 144 Cb 0.35 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.08 1wla h ALA 144 CO -0.23 -0.19 -0.26 0.87 0.00 0.00 0.00 179.25 179.44 1wla h LYS 145 N 0.37 0.50 -0.62 0.00 6.56 -1.23 -1.90 116.57 120.24 1wla h LYS 145 Ca 0.16 -0.19 -0.08 0.00 -1.06 0.00 0.00 60.65 59.48 1wla h LYS 145 Cb 0.08 -0.03 -0.02 0.00 -0.57 0.00 0.00 32.23 31.69 1wla h LYS 145 CO -0.12 0.72 0.09 1.88 -2.06 0.00 0.00 179.45 179.96 1wla h TYR 146 N 0.44 1.10 -0.54 -1.35 -1.99 -0.10 -2.40 116.97 112.14 1wla h TYR 146 Ca 0.06 -0.16 0.02 0.00 2.00 0.00 0.00 58.73 60.65 1wla h TYR 146 Cb 0.68 -0.30 -0.03 0.00 2.00 0.00 0.00 36.73 39.08 1wla h TYR 146 CO 0.02 0.95 0.34 -0.22 -0.00 0.00 0.00 178.16 179.25 1wla h LYS 147 N 0.94 0.66 -1.00 4.88 3.64 -1.03 -0.48 116.57 124.18 1wla h LYS 147 Ca 0.19 -0.04 0.04 0.00 -1.27 0.00 0.00 60.65 59.57 1wla h LYS 147 Cb 0.44 -0.15 -0.06 0.00 -0.41 0.00 0.00 32.23 32.06 1wla h LYS 147 CO 0.01 0.44 0.66 0.93 -2.27 0.00 0.00 179.45 179.22 1wla h GLU 148 N 0.68 1.22 0.00 1.90 5.08 -0.96 -1.08 114.58 121.43 1wla h GLU 148 Ca 0.21 -0.07 0.00 0.00 -1.00 0.00 0.00 59.36 58.49 1wla h GLU 148 Cb -0.03 -0.28 0.00 0.00 0.50 0.00 0.00 28.75 28.94 1wla h GLU 148 CO -0.07 0.81 0.00 1.28 -1.00 0.00 0.00 179.01 180.03 1wla n LEU 149 N -4.45 0.51 -0.61 1.33 4.77 -0.91 -4.92 117.00 112.72 1wla n LEU 149 Ca 0.14 0.56 -0.08 0.00 -0.03 0.00 0.00 56.01 56.60 1wla n LEU 149 Cb 0.11 -0.40 -0.03 0.00 -2.33 0.00 0.00 43.42 40.76 1wla n LEU 149 CO 0.34 -0.16 -0.08 0.61 -1.33 0.00 0.00 177.39 176.78 1wla n GLY 150 N 1.20 0.94 2.97 -0.72 0.00 -0.29 -4.83 105.19 104.45 1wla n GLY 150 Ca 0.06 -0.68 -0.41 0.00 0.00 0.00 0.00 46.02 44.98 1wla n GLY 150 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 1wla n PHE 151 N -2.83 2.12 -0.33 1.61 7.35 -0.58 -4.58 117.46 120.21 1wla n PHE 151 Ca -0.08 -2.05 0.05 0.00 -0.76 0.00 0.00 57.45 54.61 1wla n PHE 151 Cb 0.27 -1.87 0.12 0.00 0.35 0.00 0.00 39.48 38.36 1wla n PHE 151 CO 0.00 0.00 0.00 0.94 -0.76 0.00 0.00 176.76 176.94 1wla n GLN 152 N 6.49 -0.09 0.00 -4.13 0.00 -1.26 -4.72 117.38 113.67 1wla n GLN 152 Ca 0.50 1.43 0.00 0.00 -0.00 0.00 0.00 57.00 58.93 1wla n GLN 152 Cb 0.37 -2.14 0.00 0.00 0.00 0.00 0.00 30.24 28.47 1wla n GLN 152 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47