#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wrq s LEU 3 N 0.00 4.41 -0.20 3.22 1.43 -1.26 -0.71 118.68 125.56 1wrq s LEU 3 Ca 0.00 2.43 -0.29 0.00 -1.03 0.00 0.00 54.13 55.24 1wrq s LEU 3 Cb 0.00 -3.61 -0.00 0.00 0.03 0.00 0.00 46.19 42.61 1wrq s LEU 3 CO 0.00 -0.56 1.17 -2.28 0.23 0.00 0.00 176.35 174.91 1wrq s HIS 4 N 0.18 3.04 0.54 0.29 5.65 0.11 -4.72 115.29 120.38 1wrq s HIS 4 Ca 0.58 1.19 0.31 0.00 0.25 0.00 0.00 55.06 57.39 1wrq s HIS 4 Cb -0.37 -3.44 1.48 0.00 -1.18 0.00 0.00 32.58 29.07 1wrq s HIS 4 CO 0.38 -1.20 1.89 -0.22 -0.65 0.00 0.00 174.74 174.94 1wrq h LYS 5 N 7.96 0.00 -0.45 2.88 3.11 -1.93 0.13 116.57 128.27 1wrq h LYS 5 Ca -0.23 0.00 0.00 0.00 -2.81 0.00 0.00 60.65 57.61 1wrq h LYS 5 Cb 1.08 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 32.31 1wrq h LYS 5 CO 0.98 0.00 0.00 -0.85 -2.81 0.00 0.00 179.45 176.77 1wrq n GLU 6 N -4.23 3.86 -1.68 1.90 0.28 -1.26 -4.33 120.64 115.18 1wrq n GLU 6 Ca 0.18 -2.94 0.02 0.00 -0.16 0.00 0.00 57.16 54.25 1wrq n GLU 6 Cb 0.94 -2.00 0.05 0.00 1.43 0.00 0.00 31.44 31.86 1wrq n GLU 6 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 177.13 177.51 1wrq n ARG 7 N 0.24 0.78 -2.32 3.44 1.74 0.46 -5.02 116.66 115.97 1wrq n ARG 7 Ca 0.24 -2.62 -0.36 0.00 -0.77 0.00 0.00 57.85 54.34 1wrq n ARG 7 Cb 1.00 -0.69 -0.04 0.00 -1.02 0.00 0.00 32.46 31.71 1wrq n ARG 7 CO 0.00 0.00 0.00 1.03 -1.52 0.00 0.00 177.63 177.14 1wrq s ARG 8 N -1.46 3.07 0.42 5.56 0.52 -1.18 -4.21 118.95 121.67 1wrq s ARG 8 Ca 0.34 -0.49 0.21 0.00 -0.52 0.00 0.00 55.73 55.26 1wrq s ARG 8 Cb 0.37 -4.96 1.16 0.00 0.52 0.00 0.00 34.95 32.05 1wrq s ARG 8 CO -0.12 -2.65 1.80 0.97 0.02 0.00 0.00 175.30 175.32 1wrq h ILE 9 N 6.84 0.54 0.45 1.52 2.10 -1.91 -0.88 117.51 126.17 1wrq h ILE 9 Ca 0.03 -0.12 -0.02 0.00 1.08 0.00 0.00 64.86 65.84 1wrq h ILE 9 Cb 1.03 0.18 0.00 0.00 -1.09 0.00 0.00 36.82 36.95 1wrq h ILE 9 CO 1.31 0.06 -0.21 1.23 -1.08 0.00 0.00 178.15 179.46 1wrq h GLY 10 N 0.34 -0.63 0.43 8.18 0.00 -1.98 -2.36 103.07 107.05 1wrq h GLY 10 Ca 0.56 0.23 0.08 0.00 0.00 0.00 0.00 47.33 48.21 1wrq h GLY 10 CO -0.23 -0.23 0.21 -0.09 0.00 0.00 0.00 176.54 176.21 1wrq h ARG 11 N -1.07 0.38 -0.42 4.80 2.43 -1.90 -1.98 114.38 116.63 1wrq h ARG 11 Ca -0.06 -0.02 0.02 0.00 -0.81 0.00 0.00 59.98 59.11 1wrq h ARG 11 Cb 0.54 -0.09 -0.03 0.00 -0.42 0.00 0.00 29.97 29.98 1wrq h ARG 11 CO 0.10 0.25 0.24 -0.07 -1.51 0.00 0.00 179.97 178.99 1wrq h LEU 12 N 0.39 0.39 -1.20 3.80 3.38 -1.23 -0.09 115.31 120.75 1wrq h LEU 12 Ca 0.28 0.00 -0.07 0.00 0.09 0.00 0.00 57.88 58.19 1wrq h LEU 12 Cb 0.34 -0.08 -0.01 0.00 0.09 0.00 0.00 40.66 40.99 1wrq h LEU 12 CO -0.29 0.28 -0.15 0.77 0.09 0.00 0.00 178.44 179.14 1wrq h SER 13 N 0.49 0.35 0.10 -0.43 4.64 -1.03 -2.02 113.55 115.66 1wrq h SER 13 Ca 0.17 -0.09 -0.00 0.00 -0.47 0.00 0.00 61.79 61.39 1wrq h SER 13 Cb 0.01 -0.09 0.00 0.00 -0.31 0.00 0.00 62.40 62.01 1wrq h SER 13 CO -0.08 0.53 -0.05 0.58 -0.87 0.00 0.00 176.83 176.95 1wrq h VAL 14 N 0.34 1.13 -0.96 0.95 2.07 -0.89 -2.31 116.25 116.58 1wrq h VAL 14 Ca 0.06 -1.15 0.13 0.00 0.82 0.00 0.00 66.70 66.56 1wrq h VAL 14 Cb 0.48 1.82 -0.08 0.00 -1.52 0.00 0.00 31.29 31.99 1wrq h VAL 14 CO 0.03 0.27 0.61 -0.07 0.02 0.00 0.00 177.57 178.42 1wrq h LEU 15 N -0.69 0.83 -0.25 2.57 3.38 -0.94 -0.32 115.31 119.87 1wrq h LEU 15 Ca -0.01 0.05 -0.02 0.00 0.09 0.00 0.00 57.88 57.98 1wrq h LEU 15 Cb 0.54 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 41.16 1wrq h LEU 15 CO 0.02 0.43 0.08 0.25 0.09 0.00 0.00 178.44 179.32 1wrq h LEU 16 N 0.88 0.36 -1.19 1.67 5.85 -1.38 -2.13 115.31 119.37 1wrq h LEU 16 Ca 0.48 -0.19 -0.03 0.00 0.84 0.00 0.00 57.88 58.97 1wrq h LEU 16 Cb 0.57 -0.09 -0.03 0.00 0.37 0.00 0.00 40.66 41.49 1wrq h LEU 16 CO -0.24 0.46 0.20 0.25 -0.34 0.00 0.00 178.44 178.76 1wrq h LEU 17 N 0.24 0.69 -0.42 2.25 5.85 -0.60 -2.91 115.31 120.42 1wrq h LEU 17 Ca 0.08 -0.09 0.00 0.00 0.84 0.00 0.00 57.88 58.71 1wrq h LEU 17 Cb 0.22 -0.18 0.00 0.00 0.37 0.00 0.00 40.66 41.07 1wrq h LEU 17 CO -0.00 0.64 -0.24 0.18 -0.34 0.00 0.00 178.44 178.67 1wrq n LEU 18 N -4.33 0.89 -3.76 2.25 4.77 -0.27 -4.38 117.00 112.17 1wrq n LEU 18 Ca 0.04 -0.19 -0.33 0.00 -0.03 0.00 0.00 56.01 55.50 1wrq n LEU 18 Cb 0.17 -0.14 -0.06 0.00 -2.33 0.00 0.00 43.42 41.06 1wrq n LEU 18 CO 0.38 0.17 0.38 0.59 -1.33 0.00 0.00 177.39 177.58 1wrq n ASN 19 N -0.75 4.43 0.00 -1.43 5.03 -0.82 -5.07 115.26 116.65 1wrq n ASN 19 Ca 0.12 -3.35 0.00 0.00 0.87 0.00 0.00 54.58 52.22 1wrq n ASN 19 Cb 0.33 -0.91 0.00 0.00 -1.02 0.00 0.00 39.78 38.19 1wrq n ASN 19 CO 0.00 0.00 0.00 -1.84 -1.83 0.00 0.00 177.26 173.59 1wrq n GLU 20 N 1.38 0.00 0.00 3.52 0.28 -1.26 -4.92 120.64 119.64 1wrq n GLU 20 Ca 0.26 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.26 1wrq n GLU 20 Cb 0.38 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.25 1wrq n GLU 20 CO 0.00 0.00 0.00 2.41 -0.16 0.00 0.00 177.13 179.38 1wrq n THR 25 N 0.00 0.00 0.17 3.84 -1.04 -1.26 -4.64 114.28 111.35 1wrq n THR 25 Ca 0.00 0.00 0.04 0.00 -2.04 0.00 0.00 64.05 62.05 1wrq n THR 25 Cb 0.00 0.00 0.26 0.00 -1.82 0.00 0.00 70.33 68.77 1wrq n THR 25 CO 0.00 0.00 0.00 1.56 -0.64 0.00 0.00 175.07 175.99 1wrq h GLN 26 N 0.00 0.00 -0.02 -2.82 4.20 -1.99 -2.36 115.11 112.12 1wrq h GLN 26 Ca 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 58.70 1wrq h GLN 26 Cb 0.00 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 27.78 1wrq h GLN 26 CO 0.00 0.42 -0.02 0.28 -0.67 0.00 0.00 178.83 178.84 1wrq h VAL 27 N 0.00 1.39 -0.72 -0.54 2.07 -2.00 -1.91 116.25 114.54 1wrq h VAL 27 Ca -0.00 -1.18 0.03 0.00 0.82 0.00 0.00 66.70 66.36 1wrq h VAL 27 Cb 1.02 2.14 -0.04 0.00 -1.52 0.00 0.00 31.29 32.89 1wrq h VAL 27 CO 0.06 0.31 0.47 -0.33 0.02 0.00 0.00 177.57 178.10 1wrq h GLU 28 N -0.42 0.86 -0.35 1.57 5.08 -1.96 0.23 114.58 119.59 1wrq h GLU 28 Ca 0.00 -0.05 -0.12 0.00 -1.00 0.00 0.00 59.36 58.19 1wrq h GLU 28 Cb 0.52 -0.19 -0.01 0.00 0.50 0.00 0.00 28.75 29.57 1wrq h GLU 28 CO 0.01 0.57 -0.24 1.49 -1.00 0.00 0.00 179.01 179.83 1wrq h GLU 29 N 0.89 0.79 -0.45 2.33 4.81 -1.39 0.74 114.58 122.31 1wrq h GLU 29 Ca 0.28 -0.37 -0.03 0.00 -0.13 0.00 0.00 59.36 59.10 1wrq h GLU 29 Cb 0.03 -0.01 -0.02 0.00 0.63 0.00 0.00 28.75 29.38 1wrq h GLU 29 CO -0.08 1.00 0.14 -0.07 -0.73 0.00 0.00 179.01 179.28 1wrq h LEU 30 N 0.57 0.65 -0.77 1.64 3.38 -0.62 -2.11 115.31 118.05 1wrq h LEU 30 Ca 0.07 -0.20 -0.05 0.00 0.09 0.00 0.00 57.88 57.79 1wrq h LEU 30 Cb 0.81 -0.17 -0.03 0.00 0.09 0.00 0.00 40.66 41.35 1wrq h LEU 30 CO 0.07 0.68 0.30 -0.33 0.09 0.00 0.00 178.44 179.24 1wrq h GLU 31 N 0.58 1.15 -0.27 1.13 5.08 -0.44 -1.54 114.58 120.27 1wrq h GLU 31 Ca 0.14 -0.21 -0.02 0.00 -1.00 0.00 0.00 59.36 58.27 1wrq h GLU 31 Cb 0.26 -0.18 -0.01 0.00 0.50 0.00 0.00 28.75 29.31 1wrq h GLU 31 CO -0.01 0.94 0.07 0.00 -1.00 0.00 0.00 179.01 179.01 1wrq h ARG 32 N 1.11 0.38 0.00 2.33 3.08 -0.59 0.10 114.38 120.78 1wrq h ARG 32 Ca 0.25 -0.05 0.00 0.00 0.07 0.00 0.00 59.98 60.26 1wrq h ARG 32 Cb 0.23 -0.07 0.00 0.00 0.08 0.00 0.00 29.97 30.20 1wrq h ARG 32 CO -0.02 0.35 0.00 -0.25 -1.07 0.00 0.00 179.97 178.98 1wrq n ASP 33 N -4.39 0.00 0.00 7.04 8.00 -0.74 -4.87 116.55 121.58 1wrq n ASP 33 Ca 0.01 -1.26 0.00 0.00 0.71 0.00 0.00 54.79 54.25 1wrq n ASP 33 Cb 0.16 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.26 1wrq n ASP 33 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1wrq n GLY 34 N 0.80 0.63 3.81 0.44 0.00 0.02 -5.08 105.19 105.81 1wrq n GLY 34 Ca 0.16 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.84 1wrq n GLY 34 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 1wrq s TRP 35 N -2.13 3.51 -0.25 1.61 0.52 -0.66 -4.88 118.94 116.65 1wrq s TRP 35 Ca 0.00 1.54 -0.11 0.00 0.02 0.00 0.00 56.10 57.55 1wrq s TRP 35 Cb 0.00 -2.76 -0.05 0.00 -1.15 0.00 0.00 33.47 29.51 1wrq s TRP 35 CO 0.00 0.12 0.17 0.15 0.02 0.00 0.00 176.95 177.41 1wrq s LYS 36 N -2.56 4.02 0.09 4.98 -0.14 -0.62 -4.04 119.74 121.48 1wrq s LYS 36 Ca 0.53 -0.29 0.05 0.00 -1.36 0.00 0.00 55.97 54.89 1wrq s LYS 36 Cb -0.14 -3.58 -0.03 0.00 -1.68 0.00 0.00 37.83 32.40 1wrq s LYS 36 CO 0.19 -0.03 -0.12 0.08 -0.76 0.00 0.00 175.35 174.71 1wrq s VAL 37 N 1.32 1.07 -0.27 3.17 1.01 -1.26 -1.26 120.40 124.18 1wrq s VAL 37 Ca 0.07 -1.52 -0.18 0.00 0.00 0.00 0.00 61.98 60.35 1wrq s VAL 37 Cb -0.14 -1.27 0.07 0.00 0.00 0.00 0.00 36.38 35.04 1wrq s VAL 37 CO 0.07 -0.41 0.68 0.00 0.00 0.00 0.00 175.10 175.44 1wrq s LEU 39 N 1.20 2.87 0.15 0.00 1.43 -1.26 -1.43 118.68 121.64 1wrq s LEU 39 Ca -0.07 -0.65 -0.24 0.00 -1.03 0.00 0.00 54.13 52.14 1wrq s LEU 39 Cb -0.05 -1.55 0.07 0.00 0.03 0.00 0.00 46.19 44.70 1wrq s LEU 39 CO -0.13 0.10 1.02 -0.83 0.23 0.00 0.00 176.35 176.74 1wrq s GLY 40 N -2.87 -0.12 -0.00 -3.19 0.00 -0.08 -4.99 107.32 96.06 1wrq s GLY 40 Ca 0.25 0.01 0.00 0.00 0.00 0.00 0.00 44.72 44.98 1wrq s GLY 40 CO 0.14 0.86 0.00 -1.59 0.00 0.00 0.00 173.10 172.51 1wrq s LYS 41 N -2.80 -0.00 -0.13 2.90 -2.85 -1.26 0.68 119.74 116.28 1wrq s LYS 41 Ca 0.16 0.01 -0.18 0.00 -1.00 0.00 0.00 55.97 54.95 1wrq s LYS 41 Cb -0.01 -0.01 0.04 0.00 -2.06 0.00 0.00 37.83 35.79 1wrq s LYS 41 CO 0.03 -0.01 0.47 0.54 0.10 0.00 0.00 175.35 176.48 1wrq s VAL 42 N 0.05 0.01 0.00 1.79 0.11 0.41 -4.99 120.40 117.79 1wrq s VAL 42 Ca -0.00 -0.11 0.01 0.00 -2.93 0.00 0.00 61.98 58.95 1wrq s VAL 42 Cb -0.01 -0.71 -0.01 0.00 -1.53 0.00 0.00 36.38 34.13 1wrq s VAL 42 CO -0.00 -0.06 -0.04 -0.83 -3.33 0.00 0.00 175.10 170.84 1wrq s GLY 43 N -0.30 0.19 -0.00 6.54 0.00 -1.26 -0.18 107.32 112.32 1wrq s GLY 43 Ca -0.05 -0.24 -0.30 0.00 0.00 0.00 0.00 44.72 44.14 1wrq s GLY 43 CO 0.03 -0.23 1.26 -0.45 0.00 0.00 0.00 173.10 173.71 1wrq s SER 44 N -0.35 -0.06 0.00 1.64 0.15 -0.48 -4.98 113.70 109.63 1wrq s SER 44 Ca -0.01 -0.17 0.08 0.00 0.70 0.00 0.00 55.95 56.55 1wrq s SER 44 Cb -0.03 0.19 0.12 0.00 -1.71 0.00 0.00 66.02 64.59 1wrq s SER 44 CO -0.00 -0.35 0.91 0.23 1.20 0.00 0.00 173.24 175.23 1wrq n MET 45 N -0.52 1.12 -4.07 5.44 2.81 -1.26 -1.84 117.12 118.80 1wrq n MET 45 Ca -0.07 -1.32 -0.32 0.00 -1.81 0.00 0.00 57.70 54.17 1wrq n MET 45 Cb 0.62 -1.17 -0.15 0.00 -0.71 0.00 0.00 33.22 31.81 1wrq n MET 45 CO 0.00 0.00 0.00 -0.51 1.51 0.00 0.00 175.97 176.97 1wrq s ASP 46 N -0.80 4.14 0.37 7.83 1.01 -1.26 0.38 116.67 128.34 1wrq s ASP 46 Ca 0.12 -1.19 0.07 0.00 0.71 0.00 0.00 52.55 52.26 1wrq s ASP 46 Cb 0.08 -1.55 0.78 0.00 1.01 0.00 0.00 42.92 43.24 1wrq s ASP 46 CO 0.11 -0.14 1.96 0.00 0.21 0.00 0.00 175.17 177.30 1wrq h ALA 47 N 7.83 1.75 0.00 5.23 0.00 -1.93 -1.55 119.26 130.59 1wrq h ALA 47 Ca -0.26 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.62 1wrq h ALA 47 Cb 1.07 -0.18 -0.00 0.00 0.00 0.00 0.00 17.79 18.68 1wrq h ALA 47 CO 0.51 0.13 -0.03 1.12 0.00 0.00 0.00 179.25 180.99 1wrq h HIS 48 N 0.71 0.00 -0.08 0.00 2.07 -1.98 -1.01 115.15 114.85 1wrq h HIS 48 Ca 0.31 0.00 -0.17 0.00 -2.85 0.00 0.00 60.37 57.66 1wrq h HIS 48 Cb 0.31 0.00 -0.01 0.00 2.57 0.00 0.00 27.41 30.28 1wrq h HIS 48 CO -0.00 0.03 -0.69 0.87 -3.07 0.00 0.00 177.93 175.07 1wrq h LYS 49 N 0.00 0.37 -0.33 5.12 1.57 -1.71 0.44 116.57 122.03 1wrq h LYS 49 Ca -0.00 -0.29 -0.15 0.00 -1.87 0.00 0.00 60.65 58.35 1wrq h LYS 49 Cb 0.07 0.05 -0.01 0.00 0.08 0.00 0.00 32.23 32.42 1wrq h LYS 49 CO 0.00 0.92 -0.39 0.28 -0.57 0.00 0.00 179.45 179.69 1wrq h VAL 50 N 0.26 1.28 -0.47 0.50 2.07 -1.24 -1.76 116.25 116.88 1wrq h VAL 50 Ca -0.02 -1.56 -0.11 0.00 0.82 0.00 0.00 66.70 65.83 1wrq h VAL 50 Cb 1.25 1.44 -0.01 0.00 -1.52 0.00 0.00 31.29 32.45 1wrq h VAL 50 CO 0.12 0.51 -0.13 0.40 0.02 0.00 0.00 177.57 178.48 1wrq h ILE 51 N 0.65 1.27 -0.34 4.57 2.04 -1.11 -2.87 117.51 121.72 1wrq h ILE 51 Ca 0.05 -1.27 -0.02 0.00 1.00 0.00 0.00 64.86 64.62 1wrq h ILE 51 Cb 0.95 1.12 -0.01 0.00 -0.74 0.00 0.00 36.82 38.13 1wrq h ILE 51 CO 0.09 0.44 0.12 0.00 0.00 0.00 0.00 178.15 178.79 1wrq h ALA 52 N 0.87 0.44 -0.43 1.87 0.00 -0.79 -2.06 119.26 119.17 1wrq h ALA 52 Ca 0.12 -0.14 0.00 0.00 0.00 0.00 0.00 54.91 54.88 1wrq h ALA 52 Cb 0.69 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.33 1wrq h ALA 52 CO 0.05 0.06 0.28 0.00 0.00 0.00 0.00 179.25 179.64 1wrq h ALA 53 N 0.96 0.55 -0.77 0.00 0.00 -1.32 0.55 119.26 119.24 1wrq h ALA 53 Ca 0.11 -0.04 -0.02 0.00 0.00 0.00 0.00 54.91 54.96 1wrq h ALA 53 Cb 0.22 -0.18 -0.04 0.00 0.00 0.00 0.00 17.79 17.80 1wrq h ALA 53 CO -0.01 0.01 0.40 0.82 0.00 0.00 0.00 179.25 180.47 1wrq h ILE 54 N 0.58 1.24 -0.21 0.00 2.04 -1.44 0.18 117.51 119.91 1wrq h ILE 54 Ca 0.16 -0.64 -0.07 0.00 1.00 0.00 0.00 64.86 65.31 1wrq h ILE 54 Cb -0.05 0.24 -0.00 0.00 -0.74 0.00 0.00 36.82 36.27 1wrq h ILE 54 CO -0.03 0.28 -0.13 -0.08 0.00 0.00 0.00 178.15 178.18 1wrq h GLU 55 N 1.08 0.46 -0.28 2.37 4.81 -1.06 -1.16 114.58 120.80 1wrq h GLU 55 Ca 0.27 -0.21 -0.02 0.00 -0.13 0.00 0.00 59.36 59.27 1wrq h GLU 55 Cb 0.08 -0.01 -0.01 0.00 0.63 0.00 0.00 28.75 29.44 1wrq h GLU 55 CO -0.04 0.76 0.11 1.15 -0.73 0.00 0.00 179.01 180.26 1wrq h THR 56 N 0.15 1.18 -0.56 0.32 2.02 -0.74 -1.15 112.91 114.14 1wrq h THR 56 Ca 0.04 -0.56 -0.02 0.00 0.77 0.00 0.00 66.41 66.64 1wrq h THR 56 Cb 0.64 1.03 -0.03 0.00 -1.74 0.00 0.00 68.15 68.05 1wrq h THR 56 CO 0.04 0.19 0.26 0.00 0.37 0.00 0.00 175.52 176.38 1wrq h ALA 57 N 0.95 0.72 -0.44 6.16 0.00 -0.98 -0.78 119.26 124.90 1wrq h ALA 57 Ca 0.09 -0.13 -0.05 0.00 0.00 0.00 0.00 54.91 54.82 1wrq h ALA 57 Cb 0.19 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.74 1wrq h ALA 57 CO -0.01 0.29 0.07 0.77 0.00 0.00 0.00 179.25 180.37 1wrq h SER 58 N 0.75 0.62 0.30 0.00 0.02 -1.04 -0.95 113.55 113.26 1wrq h SER 58 Ca 0.19 -0.11 -0.33 0.00 -0.84 0.00 0.00 61.79 60.70 1wrq h SER 58 Cb 0.13 -0.16 0.03 0.00 0.14 0.00 0.00 62.40 62.54 1wrq h SER 58 CO -0.02 0.65 -1.43 0.11 -1.14 0.00 0.00 176.83 175.00 1wrq h LYS 59 N 0.64 0.52 -0.22 3.45 1.57 -0.97 0.46 116.57 122.02 1wrq h LYS 59 Ca 0.14 -0.86 -0.16 0.00 -1.87 0.00 0.00 60.65 57.90 1wrq h LYS 59 Cb 0.30 0.32 -0.01 0.00 0.08 0.00 0.00 32.23 32.92 1wrq h LYS 59 CO 0.00 1.41 -0.50 0.87 -0.57 0.00 0.00 179.45 180.66 1wrq h LYS 60 N 0.15 0.62 -0.00 3.15 6.56 -1.08 -2.66 116.57 123.31 1wrq h LYS 60 Ca -0.23 -0.37 0.00 0.00 -1.06 0.00 0.00 60.65 58.99 1wrq h LYS 60 Cb 2.12 0.03 0.00 0.00 -0.57 0.00 0.00 32.23 33.81 1wrq h LYS 60 CO 0.26 0.98 -0.03 -1.13 -2.06 0.00 0.00 179.45 177.47 1wrq n SER 61 N -3.99 0.26 -0.20 0.86 3.41 -0.37 -4.91 113.62 108.68 1wrq n SER 61 Ca -0.03 -0.69 -0.03 0.00 -0.26 0.00 0.00 58.87 57.87 1wrq n SER 61 Cb 0.58 -0.10 -0.01 0.00 -0.26 0.00 0.00 64.21 64.42 1wrq n SER 61 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1wrq n GLY 62 N 1.17 0.59 0.18 5.00 0.00 -1.00 -4.92 105.19 106.21 1wrq n GLY 62 Ca 0.18 -0.78 0.03 0.00 0.00 0.00 0.00 46.02 45.45 1wrq n GLY 62 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 1wrq h VAL 63 N 0.00 1.18 -4.08 1.61 2.07 -0.34 -3.44 116.25 113.26 1wrq h VAL 63 Ca -0.05 -1.46 -0.15 0.00 0.82 0.00 0.00 66.70 65.86 1wrq h VAL 63 Cb 0.19 1.81 -0.18 0.00 -1.52 0.00 0.00 31.29 31.59 1wrq h VAL 63 CO 0.08 0.40 -0.69 0.27 0.02 0.00 0.00 177.57 177.65 1wrq s ILE 64 N -3.95 0.15 0.34 4.57 -4.36 -0.99 -4.91 121.20 112.05 1wrq s ILE 64 Ca -0.02 -1.28 -0.29 0.00 -0.26 0.00 0.00 60.65 58.81 1wrq s ILE 64 Cb 0.13 -0.78 -0.11 0.00 1.25 0.00 0.00 42.46 42.95 1wrq s ILE 64 CO 0.72 -0.70 1.50 -1.10 0.24 0.00 0.00 174.94 175.59 1wrq s GLN 65 N -2.48 4.14 0.36 0.37 -0.21 -1.26 -4.45 119.66 116.13 1wrq s GLN 65 Ca -0.06 2.53 0.24 0.00 0.02 0.00 0.00 55.36 58.08 1wrq s GLN 65 Cb -0.03 -3.00 0.38 0.00 1.00 0.00 0.00 33.01 31.36 1wrq s GLN 65 CO -0.05 -0.52 1.56 0.66 -2.12 0.00 0.00 175.29 174.81 1wrq h SER 66 N 3.69 0.00 -2.77 5.90 4.64 -1.96 -3.43 113.55 119.62 1wrq h SER 66 Ca -0.49 -0.01 -0.51 0.00 -0.47 0.00 0.00 61.79 60.31 1wrq h SER 66 Cb 1.23 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.31 1wrq h SER 66 CO 0.69 0.00 -0.29 -1.61 -0.87 0.00 0.00 176.83 174.75 1wrq s GLU 67 N -3.21 3.51 0.13 4.77 2.02 -1.26 -5.00 118.70 119.66 1wrq s GLU 67 Ca 0.07 -0.37 0.00 0.00 0.02 0.00 0.00 54.97 54.69 1wrq s GLU 67 Cb 0.07 -2.78 0.00 0.00 0.10 0.00 0.00 34.13 31.52 1wrq s GLU 67 CO 0.67 0.32 0.00 0.41 0.02 0.00 0.00 175.26 176.69 1wrq n GLY 68 N -1.08 -2.07 0.13 -1.39 0.00 -1.26 -4.83 105.19 94.69 1wrq n GLY 68 Ca -0.05 -1.39 -0.23 0.00 0.00 0.00 0.00 46.02 44.35 1wrq n GLY 68 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1wrq n TYR 69 N -2.89 0.03 -0.11 1.61 9.36 -1.26 -4.58 117.16 119.32 1wrq n TYR 69 Ca -0.01 0.01 -0.03 0.00 3.32 0.00 0.00 57.90 61.19 1wrq n TYR 69 Cb 0.18 -1.00 -0.03 0.00 -0.63 0.00 0.00 39.34 37.86 1wrq n TYR 69 CO 0.00 0.00 0.00 -2.13 0.22 0.00 0.00 176.86 174.95 1wrq n ARG 70 N -3.65 -0.12 0.17 2.98 0.63 -1.26 -0.16 116.66 115.25 1wrq n ARG 70 Ca -0.49 0.59 0.02 0.00 -0.92 0.00 0.00 57.85 57.05 1wrq n ARG 70 Cb 0.95 -0.87 0.29 0.00 0.45 0.00 0.00 32.46 33.28 1wrq n ARG 70 CO 0.00 0.00 0.00 0.93 -2.51 0.00 0.00 177.63 176.05 1wrq h GLU 71 N 0.00 0.00 -0.22 -0.14 5.08 -1.88 -2.19 114.58 115.23 1wrq h GLU 71 Ca 0.04 0.00 -0.14 0.00 -1.00 0.00 0.00 59.36 58.26 1wrq h GLU 71 Cb 0.11 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.35 1wrq h GLU 71 CO -0.25 0.46 -0.46 0.77 -1.00 0.00 0.00 179.01 178.53 1wrq h SER 72 N 0.00 0.61 -0.48 1.42 0.02 -0.83 -2.14 113.55 112.15 1wrq h SER 72 Ca -0.00 -0.29 -0.05 0.00 -0.84 0.00 0.00 61.79 60.60 1wrq h SER 72 Cb 0.90 -0.17 -0.02 0.00 0.14 0.00 0.00 62.40 63.25 1wrq h SER 72 CO 0.06 0.98 0.11 -0.74 -1.14 0.00 0.00 176.83 176.10 1wrq h HIS 73 N 0.46 0.82 -0.55 3.45 -0.00 -0.23 0.02 115.15 119.11 1wrq h HIS 73 Ca 0.03 -0.10 -0.05 0.00 -0.00 0.00 0.00 60.37 60.25 1wrq h HIS 73 Cb 0.98 -0.23 -0.02 0.00 -0.00 0.00 0.00 27.41 28.14 1wrq h HIS 73 CO 0.04 0.74 0.17 0.00 -0.00 0.00 0.00 177.93 178.88 1wrq h ALA 74 N 0.98 0.72 -0.34 5.26 0.00 -1.29 -2.67 119.26 121.93 1wrq h ALA 74 Ca 0.15 -0.20 -0.10 0.00 0.00 0.00 0.00 54.91 54.76 1wrq h ALA 74 Cb 0.34 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.90 1wrq h ALA 74 CO 0.00 0.39 -0.21 1.25 0.00 0.00 0.00 179.25 180.68 1wrq h LEU 75 N 0.77 0.66 -0.29 0.00 5.85 -1.19 -2.12 115.31 118.99 1wrq h LEU 75 Ca 0.18 -0.22 -0.00 0.00 0.84 0.00 0.00 57.88 58.67 1wrq h LEU 75 Cb 0.29 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 41.13 1wrq h LEU 75 CO -0.00 0.87 0.16 0.22 -0.34 0.00 0.00 178.44 179.35 1wrq h TYR 76 N 0.58 0.40 0.00 1.25 3.20 -0.76 -0.33 116.97 121.31 1wrq h TYR 76 Ca 0.09 -0.01 -0.11 0.00 3.14 0.00 0.00 58.73 61.84 1wrq h TYR 76 Cb 0.68 -0.13 -0.02 0.00 1.54 0.00 0.00 36.73 38.81 1wrq h TYR 76 CO 0.03 0.32 -0.51 0.45 -1.64 0.00 0.00 178.16 176.81 1wrq h HIS 77 N 0.36 0.00 -0.31 -3.82 3.86 -1.41 -0.86 115.15 112.97 1wrq h HIS 77 Ca 0.10 0.00 -0.17 0.00 -1.16 0.00 0.00 60.37 59.15 1wrq h HIS 77 Cb 0.05 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 28.52 1wrq h HIS 77 CO -0.03 0.51 -0.46 0.00 0.86 0.00 0.00 177.93 178.80 1wrq h ALA 78 N 1.49 0.60 -0.61 2.45 0.00 -1.12 -1.27 119.26 120.80 1wrq h ALA 78 Ca -0.01 -0.48 -0.10 0.00 0.00 0.00 0.00 54.91 54.33 1wrq h ALA 78 Cb 0.93 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.60 1wrq h ALA 78 CO 0.07 0.68 -0.00 1.15 0.00 0.00 0.00 179.25 181.14 1wrq h THR 79 N 0.65 1.27 -0.36 0.00 2.02 -0.77 -1.69 112.91 114.02 1wrq h THR 79 Ca 0.04 -1.16 -0.00 0.00 0.77 0.00 0.00 66.41 66.06 1wrq h THR 79 Cb 1.04 0.80 -0.02 0.00 -1.74 0.00 0.00 68.15 68.23 1wrq h THR 79 CO 0.10 0.42 0.22 0.24 0.37 0.00 0.00 175.52 176.87 1wrq h MET 80 N 0.98 0.48 -0.83 6.66 2.86 -0.96 -0.69 114.93 123.43 1wrq h MET 80 Ca 0.17 -0.04 -0.01 0.00 -2.06 0.00 0.00 59.70 57.76 1wrq h MET 80 Cb 0.56 -0.10 -0.04 0.00 0.06 0.00 0.00 31.60 32.08 1wrq h MET 80 CO 0.03 0.36 0.49 0.93 1.06 0.00 0.00 176.91 179.77 1wrq h GLU 81 N 0.47 1.13 -0.27 1.72 5.08 -0.96 -1.83 114.58 119.91 1wrq h GLU 81 Ca 0.13 -0.11 -0.09 0.00 -1.00 0.00 0.00 59.36 58.29 1wrq h GLU 81 Cb -0.00 -0.23 -0.01 0.00 0.50 0.00 0.00 28.75 29.00 1wrq h GLU 81 CO -0.02 0.80 -0.23 0.00 -1.00 0.00 0.00 179.01 178.55 1wrq h ALA 82 N 1.39 1.10 0.00 3.43 0.00 -0.91 -2.67 119.26 121.60 1wrq h ALA 82 Ca 0.30 -0.34 -0.02 0.00 0.00 0.00 0.00 54.91 54.85 1wrq h ALA 82 Cb -0.03 -0.13 -0.00 0.00 0.00 0.00 0.00 17.79 17.63 1wrq h ALA 82 CO -0.05 0.56 -0.11 -0.07 0.00 0.00 0.00 179.25 179.57 1wrq h LEU 83 N 0.46 0.00 -0.55 0.00 3.38 -0.29 -2.47 115.31 115.85 1wrq h LEU 83 Ca 0.07 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.99 1wrq h LEU 83 Cb 0.65 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.38 1wrq h LEU 83 CO 0.05 0.11 0.13 0.45 0.09 0.00 0.00 178.44 179.28 1wrq h HIS 84 N 0.00 0.92 -0.35 1.13 3.86 -1.10 0.23 115.15 119.84 1wrq h HIS 84 Ca -0.00 -0.11 -0.10 0.00 -1.16 0.00 0.00 60.37 59.00 1wrq h HIS 84 Cb 0.44 -0.26 -0.02 0.00 1.06 0.00 0.00 27.41 28.64 1wrq h HIS 84 CO 0.00 0.80 -0.18 0.78 0.86 0.00 0.00 177.93 180.18 1wrq h GLY 85 N 0.77 0.70 0.89 2.45 0.00 -1.52 0.45 103.07 106.81 1wrq h GLY 85 Ca 0.17 -0.55 -0.15 0.00 0.00 0.00 0.00 47.33 46.80 1wrq h GLY 85 CO 0.00 0.50 -0.53 -2.08 0.00 0.00 0.00 176.54 174.44 1wrq h VAL 86 N 0.57 1.36 0.00 4.60 2.07 -1.17 -3.37 116.25 120.32 1wrq h VAL 86 Ca 0.09 -1.85 -0.09 0.00 0.82 0.00 0.00 66.70 65.67 1wrq h VAL 86 Cb 0.64 2.21 -0.02 0.00 -1.52 0.00 0.00 31.29 32.60 1wrq h VAL 86 CO 0.05 0.56 -1.48 0.35 0.02 0.00 0.00 177.57 177.07 1wrq n THR 87 N -4.21 0.75 -3.73 2.57 -2.24 0.80 -4.86 114.28 103.37 1wrq n THR 87 Ca -0.08 -0.62 -0.28 0.00 -2.27 0.00 0.00 64.05 60.81 1wrq n THR 87 Cb 0.61 -0.42 0.02 0.00 -2.10 0.00 0.00 70.33 68.44 1wrq n THR 87 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 1wrq n ARG 88 N -2.67 -1.15 0.00 -0.78 1.74 0.16 -3.94 116.66 110.02 1wrq n ARG 88 Ca -0.07 0.64 0.00 0.00 -0.77 0.00 0.00 57.85 57.65 1wrq n ARG 88 Cb 0.71 -3.26 0.00 0.00 -1.02 0.00 0.00 32.46 28.89 1wrq n ARG 88 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1wrq n GLY 89 N -1.77 3.05 2.98 -0.13 0.00 -1.26 -5.03 105.19 103.03 1wrq n GLY 89 Ca -0.18 -0.73 -0.30 0.00 0.00 0.00 0.00 46.02 44.81 1wrq n GLY 89 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1wrq s GLU 90 N 0.00 1.95 -1.26 1.61 0.41 -1.25 -5.01 118.70 115.15 1wrq s GLU 90 Ca 0.00 -0.86 -0.09 0.00 -0.41 0.00 0.00 54.97 53.60 1wrq s GLU 90 Cb 0.00 -2.43 -0.07 0.00 -1.78 0.00 0.00 34.13 29.85 1wrq s GLU 90 CO 0.00 -0.45 2.47 -0.12 -0.49 0.00 0.00 175.26 176.67 1wrq n MET 91 N 4.68 2.81 -4.13 1.61 1.56 -1.26 -4.77 117.12 117.62 1wrq n MET 91 Ca -0.14 -1.91 -0.15 0.00 -0.27 0.00 0.00 57.70 55.23 1wrq n MET 91 Cb 0.46 -2.71 -0.13 0.00 2.15 0.00 0.00 33.22 32.99 1wrq n MET 91 CO 0.00 0.00 0.00 -0.51 -0.73 0.00 0.00 175.97 174.73 1wrq s LEU 92 N 0.40 2.15 0.00 -0.89 1.43 -1.26 -4.97 118.68 115.53 1wrq s LEU 92 Ca 0.55 -0.35 0.00 0.00 -1.03 0.00 0.00 54.13 53.29 1wrq s LEU 92 Cb 0.14 -0.25 0.00 0.00 0.03 0.00 0.00 46.19 46.11 1wrq s LEU 92 CO -0.04 -0.07 0.00 0.18 0.23 0.00 0.00 176.35 176.65 1wrq n LEU 93 N 2.12 0.00 -0.26 1.79 4.77 -1.26 -4.75 117.00 119.41 1wrq n LEU 93 Ca -0.18 0.00 0.06 0.00 -0.03 0.00 0.00 56.01 55.86 1wrq n LEU 93 Cb 0.56 0.00 0.20 0.00 -2.33 0.00 0.00 43.42 41.85 1wrq n LEU 93 CO 0.23 0.00 1.00 1.23 -1.33 0.00 0.00 177.39 178.52 1wrq h GLY 94 N 0.00 1.16 2.00 -0.72 0.00 0.28 0.19 103.07 105.98 1wrq h GLY 94 Ca 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 47.33 47.20 1wrq h GLY 94 CO 0.00 -0.13 0.00 1.48 0.00 0.00 0.00 176.54 177.89 1wrq h SER 95 N 0.41 0.00 -0.36 0.19 4.64 -1.88 0.36 113.55 116.91 1wrq h SER 95 Ca 0.43 0.00 -0.11 0.00 -0.47 0.00 0.00 61.79 61.63 1wrq h SER 95 Cb 0.68 0.00 -0.07 0.00 -0.31 0.00 0.00 62.40 62.70 1wrq h SER 95 CO -0.43 0.00 0.02 0.18 -0.87 0.00 0.00 176.83 175.72 1wrq n LEU 96 N -2.79 4.25 -3.85 5.97 4.77 -0.05 -4.96 117.00 120.33 1wrq n LEU 96 Ca -0.02 -3.38 -0.28 0.00 -0.03 0.00 0.00 56.01 52.30 1wrq n LEU 96 Cb 0.10 -0.61 0.03 0.00 -2.33 0.00 0.00 43.42 40.61 1wrq n LEU 96 CO 0.18 0.94 0.08 -0.11 -1.33 0.00 0.00 177.39 177.15 1wrq n LEU 97 N -0.79 -2.72 -4.11 2.23 7.94 0.11 -4.99 117.00 114.68 1wrq n LEU 97 Ca 0.29 -0.77 -0.08 0.00 -1.11 0.00 0.00 56.01 54.34 1wrq n LEU 97 Cb 1.02 -2.61 -0.10 0.00 0.53 0.00 0.00 43.42 42.26 1wrq n LEU 97 CO 0.21 0.47 -0.37 0.00 -1.11 0.00 0.00 177.39 176.59 1wrq s ARG 98 N -6.47 0.66 0.05 1.96 1.70 -0.56 -4.26 118.95 112.04 1wrq s ARG 98 Ca 0.52 -1.23 0.01 0.00 -0.47 0.00 0.00 55.73 54.55 1wrq s ARG 98 Cb -0.26 0.10 -0.03 0.00 -0.57 0.00 0.00 34.95 34.20 1wrq s ARG 98 CO 0.82 -0.09 -0.05 -0.08 -1.08 0.00 0.00 175.30 174.82 1wrq s THR 99 N -3.79 0.39 0.06 4.99 -1.32 -0.05 -2.41 115.64 113.52 1wrq s THR 99 Ca 0.08 -1.46 0.07 0.00 -1.21 0.00 0.00 61.69 59.17 1wrq s THR 99 Cb 0.07 -1.06 -0.03 0.00 -1.51 0.00 0.00 72.50 69.98 1wrq s THR 99 CO -0.09 -0.70 -0.20 0.68 -2.21 0.00 0.00 174.62 172.10 1wrq s VAL 100 N -2.67 1.62 -0.26 5.08 -7.23 -0.76 -1.76 120.40 114.41 1wrq s VAL 100 Ca -0.01 -1.27 0.02 0.00 -1.81 0.00 0.00 61.98 58.90 1wrq s VAL 100 Cb -0.01 -1.43 0.07 0.00 0.56 0.00 0.00 36.38 35.57 1wrq s VAL 100 CO -0.04 0.11 -0.04 -0.83 -0.31 0.00 0.00 175.10 173.99 1wrq s GLY 101 N -1.38 1.47 0.19 2.32 0.00 0.18 -1.38 107.32 108.72 1wrq s GLY 101 Ca 0.06 -1.67 0.10 0.00 0.00 0.00 0.00 44.72 43.21 1wrq s GLY 101 CO 0.02 0.89 -0.20 1.08 0.00 0.00 0.00 173.10 174.90 1wrq s LEU 102 N 1.25 2.46 -0.02 0.66 1.43 0.75 -1.03 118.68 124.18 1wrq s LEU 102 Ca -0.03 -0.89 0.07 0.00 -1.03 0.00 0.00 54.13 52.25 1wrq s LEU 102 Cb -0.19 -0.93 -0.02 0.00 0.03 0.00 0.00 46.19 45.08 1wrq s LEU 102 CO -0.07 0.00 -0.24 -0.60 0.23 0.00 0.00 176.35 175.67 1wrq s ARG 103 N -2.89 2.00 0.07 1.70 3.52 0.02 -0.44 118.95 122.93 1wrq s ARG 103 Ca 0.19 -0.86 0.01 0.00 -0.13 0.00 0.00 55.73 54.94 1wrq s ARG 103 Cb -0.06 -1.90 -0.03 0.00 -1.56 0.00 0.00 34.95 31.40 1wrq s ARG 103 CO 0.08 0.50 -0.06 -0.59 -0.81 0.00 0.00 175.30 174.42 1wrq s PHE 104 N -0.51 0.71 -0.01 5.12 -0.12 0.21 -1.75 117.98 121.64 1wrq s PHE 104 Ca 0.08 -0.75 0.01 0.00 -0.05 0.00 0.00 56.93 56.22 1wrq s PHE 104 Cb -0.10 -0.43 0.00 0.00 -0.63 0.00 0.00 43.02 41.86 1wrq s PHE 104 CO -0.00 -0.16 -0.03 0.00 -0.05 0.00 0.00 175.22 174.98 1wrq s ALA 105 N -2.65 0.31 -0.09 1.99 0.00 -0.62 -0.90 121.76 119.80 1wrq s ALA 105 Ca 0.01 -0.11 0.02 0.00 0.00 0.00 0.00 51.96 51.87 1wrq s ALA 105 Cb -0.01 -0.11 0.02 0.00 0.00 0.00 0.00 23.12 23.01 1wrq s ALA 105 CO -0.03 0.05 -0.13 0.08 0.00 0.00 0.00 175.76 175.74 1wrq s VAL 106 N 0.08 1.27 -0.02 0.00 1.01 -0.51 -1.10 120.40 121.13 1wrq s VAL 106 Ca -0.00 -0.52 0.07 0.00 0.00 0.00 0.00 61.98 61.53 1wrq s VAL 106 Cb -0.03 -1.19 -0.02 0.00 0.00 0.00 0.00 36.38 35.15 1wrq s VAL 106 CO -0.00 0.40 -0.22 -0.22 0.00 0.00 0.00 175.10 175.05 1wrq s LEU 107 N 1.00 2.04 -0.04 3.92 2.96 -0.59 -2.26 118.68 125.71 1wrq s LEU 107 Ca -0.07 -0.40 0.01 0.00 -0.22 0.00 0.00 54.13 53.44 1wrq s LEU 107 Cb -0.15 -1.14 0.02 0.00 0.50 0.00 0.00 46.19 45.43 1wrq s LEU 107 CO -0.01 0.26 -0.03 -0.60 -1.32 0.00 0.00 176.35 174.65 1wrq s ARG 108 N -0.45 0.66 0.00 1.98 3.52 -0.39 -0.61 118.95 123.66 1wrq s ARG 108 Ca 0.07 -0.06 0.00 0.00 -0.13 0.00 0.00 55.73 55.61 1wrq s ARG 108 Cb -0.09 -0.71 0.00 0.00 -1.56 0.00 0.00 34.95 32.59 1wrq s ARG 108 CO -0.00 -0.09 0.00 0.41 -0.81 0.00 0.00 175.30 174.81 1wrq n GLY 109 N 4.01 -2.32 3.55 8.12 0.00 -0.59 -1.58 105.19 116.38 1wrq n GLY 109 Ca -0.26 -1.23 -0.41 0.00 0.00 0.00 0.00 46.02 44.12 1wrq n GLY 109 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1wrq s ASN 110 N -0.56 6.30 0.00 1.61 3.84 -1.26 -1.16 114.94 123.71 1wrq s ASN 110 Ca 0.00 -0.10 0.26 0.00 0.21 0.00 0.00 52.86 53.23 1wrq s ASN 110 Cb 0.00 -2.26 0.71 0.00 -0.55 0.00 0.00 41.25 39.15 1wrq s ASN 110 CO 0.00 -0.49 1.54 -0.81 -2.79 0.00 0.00 177.10 174.56 1wrq n PRO 111 N 5.72 1.42 -3.54 0.43 -0.04 -1.26 -4.95 135.00 132.79 1wrq n PRO 111 Ca -0.05 -0.94 -0.22 0.00 -0.04 0.00 0.00 63.50 62.24 1wrq n PRO 111 Cb 0.49 -1.48 -0.01 0.00 -0.04 0.00 0.00 33.50 32.46 1wrq n PRO 111 CO 0.00 0.00 0.00 0.71 -0.04 0.00 0.00 175.50 176.17 1wrq s TYR 112 N -2.23 3.43 0.32 0.54 1.51 -1.26 0.05 117.35 119.72 1wrq s TYR 112 Ca 0.30 0.18 0.10 0.00 -1.01 0.00 0.00 57.07 56.63 1wrq s TYR 112 Cb 0.20 -1.83 0.55 0.00 -0.11 0.00 0.00 41.96 40.76 1wrq s TYR 112 CO 0.42 0.17 1.74 0.93 -1.11 0.00 0.00 175.55 177.70 1wrq h GLU 113 N 0.87 0.10 -5.73 -0.62 5.08 -1.20 -3.42 114.58 109.65 1wrq h GLU 113 Ca -0.50 -0.05 -0.59 0.00 -1.00 0.00 0.00 59.36 57.22 1wrq h GLU 113 Cb 1.23 -0.00 -0.09 0.00 0.50 0.00 0.00 28.75 30.39 1wrq h GLU 113 CO 0.60 0.52 0.29 0.45 -1.00 0.00 0.00 179.01 179.86 1wrq s SER 114 N -6.90 6.77 0.60 1.42 0.15 -1.26 -4.92 113.70 109.56 1wrq s SER 114 Ca -0.03 0.94 0.36 0.00 0.70 0.00 0.00 55.95 57.92 1wrq s SER 114 Cb 0.14 -2.39 1.95 0.00 -1.71 0.00 0.00 66.02 64.00 1wrq s SER 114 CO 0.75 -0.39 2.24 -0.08 1.20 0.00 0.00 173.24 176.96 1wrq h GLU 115 N 7.58 0.00 0.00 5.44 4.22 -1.97 -1.83 114.58 128.02 1wrq h GLU 115 Ca -0.28 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.16 1wrq h GLU 115 Cb 1.12 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.37 1wrq h GLU 115 CO 0.81 0.03 0.00 0.00 -2.18 0.00 0.00 179.01 177.67 1wrq h ALA 116 N 1.97 1.00 0.00 2.92 0.00 -1.95 -2.77 119.26 120.43 1wrq h ALA 116 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1wrq h ALA 116 Cb 0.13 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.92 1wrq h ALA 116 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 179.25 179.64 1wrq n GLU 117 N -2.56 0.04 0.00 0.00 -0.58 -0.69 -4.97 120.64 111.88 1wrq n GLU 117 Ca 0.01 0.24 0.00 0.00 -0.42 0.00 0.00 57.16 56.99 1wrq n GLU 117 Cb 0.24 -1.50 0.00 0.00 -0.57 0.00 0.00 31.44 29.61 1wrq n GLU 117 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1wrq n GLY 118 N -0.04 0.33 3.85 0.62 0.00 -1.05 -4.80 105.19 104.11 1wrq n GLY 118 Ca 0.04 -0.90 -0.32 0.00 0.00 0.00 0.00 46.02 44.84 1wrq n GLY 118 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1wrq s ASP 119 N -4.00 6.74 0.24 1.61 1.01 -1.26 -4.14 116.67 116.87 1wrq s ASP 119 Ca 0.00 1.23 0.02 0.00 0.71 0.00 0.00 52.55 54.51 1wrq s ASP 119 Cb 0.00 -2.35 -0.05 0.00 1.01 0.00 0.00 42.92 41.53 1wrq s ASP 119 CO 0.00 -0.20 0.04 0.26 0.21 0.00 0.00 175.17 175.48 1wrq s TRP 120 N -1.99 1.53 0.01 4.23 0.52 -0.31 -1.68 118.94 121.25 1wrq s TRP 120 Ca 0.53 -1.04 0.00 0.00 0.02 0.00 0.00 56.10 55.62 1wrq s TRP 120 Cb -0.10 -0.90 -0.01 0.00 -1.15 0.00 0.00 33.47 31.31 1wrq s TRP 120 CO 0.19 -0.17 -0.01 -1.50 0.02 0.00 0.00 176.95 175.47 1wrq s ILE 121 N -3.57 0.08 -0.04 2.03 2.07 0.20 -1.55 121.20 120.42 1wrq s ILE 121 Ca 0.32 -0.29 0.05 0.00 -1.41 0.00 0.00 60.65 59.32 1wrq s ILE 121 Cb 0.07 -0.12 -0.01 0.00 0.13 0.00 0.00 42.46 42.53 1wrq s ILE 121 CO 0.10 -0.13 -0.18 0.00 -1.91 0.00 0.00 174.94 172.82 1wrq s ALA 122 N -0.43 1.60 -0.18 1.50 0.00 0.22 -1.05 121.76 123.41 1wrq s ALA 122 Ca -0.04 -0.76 0.01 0.00 0.00 0.00 0.00 51.96 51.16 1wrq s ALA 122 Cb -0.03 -0.49 0.02 0.00 0.00 0.00 0.00 23.12 22.62 1wrq s ALA 122 CO -0.00 0.32 -0.19 0.08 0.00 0.00 0.00 175.76 175.97 1wrq s VAL 123 N -0.13 2.17 -0.05 0.00 1.01 0.22 -1.54 120.40 122.09 1wrq s VAL 123 Ca -0.00 -0.90 0.06 0.00 0.00 0.00 0.00 61.98 61.13 1wrq s VAL 123 Cb -0.10 -1.92 -0.01 0.00 0.00 0.00 0.00 36.38 34.35 1wrq s VAL 123 CO 0.01 0.53 -0.23 -0.44 0.00 0.00 0.00 175.10 174.97 1wrq s SER 124 N 1.30 2.81 -0.03 3.32 0.01 -0.26 -0.37 113.70 120.50 1wrq s SER 124 Ca 0.05 -0.46 0.05 0.00 1.31 0.00 0.00 55.95 56.90 1wrq s SER 124 Cb -0.13 -0.69 -0.01 0.00 0.21 0.00 0.00 66.02 65.40 1wrq s SER 124 CO -0.12 0.23 -0.16 -0.76 0.41 0.00 0.00 173.24 172.84 1wrq s LEU 125 N -0.19 1.96 -0.11 2.44 1.43 0.16 -1.58 118.68 122.79 1wrq s LEU 125 Ca -0.01 -0.31 -0.08 0.00 -1.03 0.00 0.00 54.13 52.70 1wrq s LEU 125 Cb -0.12 -0.87 0.04 0.00 0.03 0.00 0.00 46.19 45.27 1wrq s LEU 125 CO 0.03 0.17 0.27 -0.47 0.23 0.00 0.00 176.35 176.58 1wrq s TYR 126 N -0.17 -0.34 -0.53 0.29 5.04 -0.72 -1.38 117.35 119.54 1wrq s TYR 126 Ca 0.02 0.81 0.00 0.00 -2.44 0.00 0.00 57.07 55.45 1wrq s TYR 126 Cb -0.09 0.09 0.00 0.00 0.35 0.00 0.00 41.96 42.32 1wrq s TYR 126 CO 0.01 -0.20 0.00 0.41 -1.34 0.00 0.00 175.55 174.42 1wrq n GLY 127 N 3.63 -0.84 3.21 8.97 0.00 -0.92 -0.80 105.19 118.44 1wrq n GLY 127 Ca -0.19 -0.19 -0.16 0.00 0.00 0.00 0.00 46.02 45.47 1wrq n GLY 127 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1wrq s THR 128 N -4.00 1.15 0.01 2.61 -4.23 -0.19 -1.50 115.64 109.49 1wrq s THR 128 Ca 0.00 -1.65 0.00 0.00 -1.18 0.00 0.00 61.69 58.86 1wrq s THR 128 Cb 0.00 -1.42 -0.01 0.00 1.34 0.00 0.00 72.50 72.41 1wrq s THR 128 CO 0.00 -0.46 -0.02 -0.51 -0.54 0.00 0.00 174.62 173.09 1wrq s ILE 129 N -2.20 0.15 -0.66 2.99 2.07 -0.05 -0.65 121.20 122.85 1wrq s ILE 129 Ca 0.07 -0.41 0.00 0.00 -1.41 0.00 0.00 60.65 58.89 1wrq s ILE 129 Cb -0.04 -0.19 0.00 0.00 0.13 0.00 0.00 42.46 42.35 1wrq s ILE 129 CO 0.02 -0.17 0.00 0.61 -1.91 0.00 0.00 174.94 173.49 1wrq n GLY 130 N 2.46 -1.09 3.76 1.50 0.00 -0.72 -1.55 105.19 109.54 1wrq n GLY 130 Ca -0.17 -0.81 -0.31 0.00 0.00 0.00 0.00 46.02 44.74 1wrq n GLY 130 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wrq s ALA 131 N -1.00 2.09 -1.44 4.61 0.00 -0.66 -0.87 121.76 124.48 1wrq s ALA 131 Ca 0.00 0.15 -0.14 0.00 0.00 0.00 0.00 51.96 51.97 1wrq s ALA 131 Cb 0.00 -3.24 0.04 0.00 0.00 0.00 0.00 23.12 19.92 1wrq s ALA 131 CO 0.00 -1.90 2.21 -0.35 0.00 0.00 0.00 175.76 175.73 1wrq n PRO 132 N -3.60 2.83 -3.44 0.00 -0.04 -1.26 -4.66 135.00 124.83 1wrq n PRO 132 Ca 0.08 -2.60 0.01 0.00 -0.04 0.00 0.00 63.50 60.95 1wrq n PRO 132 Cb 0.54 -3.29 -0.03 0.00 -0.04 0.00 0.00 33.50 30.68 1wrq n PRO 132 CO 0.00 0.00 0.00 0.42 -0.04 0.00 0.00 175.50 175.88 1wrq s ILE 133 N 3.26 -0.94 0.19 0.52 1.01 -1.26 -5.12 121.20 118.86 1wrq s ILE 133 Ca 0.47 0.00 -0.31 0.00 0.00 0.00 0.00 60.65 60.81 1wrq s ILE 133 Cb 0.14 -1.00 -0.16 0.00 0.01 0.00 0.00 42.46 41.45 1wrq s ILE 133 CO -0.08 0.00 1.01 1.17 0.00 0.00 0.00 174.94 177.04 1wrq n LYS 134 N 5.41 0.93 0.00 2.79 4.81 -1.26 -1.82 118.16 129.01 1wrq n LYS 134 Ca -0.08 0.33 0.00 0.00 -0.87 0.00 0.00 58.31 57.69 1wrq n LYS 134 Cb 0.50 -1.71 0.00 0.00 0.02 0.00 0.00 35.03 33.84 1wrq n LYS 134 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1wrq n GLY 135 N 1.78 2.69 2.91 3.14 0.00 -1.26 -4.92 105.19 109.54 1wrq n GLY 135 Ca 0.15 -0.38 -0.42 0.00 0.00 0.00 0.00 46.02 45.37 1wrq n GLY 135 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1wrq n LEU 136 N 0.00 6.47 -3.80 0.99 4.77 -0.76 -4.83 117.00 119.85 1wrq n LEU 136 Ca 0.00 -4.18 -0.07 0.00 -0.03 0.00 0.00 56.01 51.74 1wrq n LEU 136 Cb 0.00 -1.65 -0.02 0.00 -2.33 0.00 0.00 43.42 39.42 1wrq n LEU 136 CO 0.00 0.97 0.53 -1.83 -1.33 0.00 0.00 177.39 175.73 1wrq s GLU 137 N 2.96 1.59 0.20 3.23 -1.05 -1.26 -1.66 118.70 122.72 1wrq s GLU 137 Ca 0.47 -0.86 -0.10 0.00 -0.15 0.00 0.00 54.97 54.33 1wrq s GLU 137 Cb 0.11 0.56 -0.01 0.00 -0.44 0.00 0.00 34.13 34.35 1wrq s GLU 137 CO -0.05 -0.73 0.35 -3.38 0.95 0.00 0.00 175.26 172.41 1wrq s HIS 138 N -3.74 0.42 0.92 4.83 -3.43 -0.59 -4.95 115.29 108.74 1wrq s HIS 138 Ca 0.10 -0.77 -0.10 0.00 -0.80 0.00 0.00 55.06 53.49 1wrq s HIS 138 Cb -0.04 0.01 0.15 0.00 -1.43 0.00 0.00 32.58 31.27 1wrq s HIS 138 CO 0.04 -0.82 1.12 -1.21 -2.00 0.00 0.00 174.74 171.87 1wrq s GLU 139 N -4.00 0.99 -0.19 -0.38 2.02 -1.26 -0.87 118.70 115.01 1wrq s GLU 139 Ca 0.20 1.37 -0.17 0.00 0.02 0.00 0.00 54.97 56.40 1wrq s GLU 139 Cb 0.02 -1.74 0.05 0.00 0.10 0.00 0.00 34.13 32.56 1wrq s GLU 139 CO 0.04 -2.59 0.50 -0.08 0.02 0.00 0.00 175.26 173.14 1wrq s THR 140 N -2.68 -0.00 0.11 3.63 -1.32 -0.56 -4.64 115.64 110.18 1wrq s THR 140 Ca 0.66 0.00 0.04 0.00 -1.21 0.00 0.00 61.69 61.19 1wrq s THR 140 Cb -0.22 -0.69 -0.04 0.00 -1.51 0.00 0.00 72.50 70.04 1wrq s THR 140 CO 0.58 0.00 -0.11 -0.36 -2.21 0.00 0.00 174.62 172.53 1wrq s PHE 141 N 0.34 1.17 -0.28 9.09 0.40 -1.26 -2.16 117.98 125.28 1wrq s PHE 141 Ca -0.01 -0.66 -0.18 0.00 -0.60 0.00 0.00 56.93 55.48 1wrq s PHE 141 Cb -0.04 -0.62 0.09 0.00 0.51 0.00 0.00 43.02 42.96 1wrq s PHE 141 CO -0.00 0.05 0.77 0.20 0.70 0.00 0.00 175.22 176.93 1wrq s GLY 142 N -2.59 -0.48 -0.05 4.36 0.00 -0.48 -2.37 107.32 105.71 1wrq s GLY 142 Ca 0.08 2.49 0.00 0.00 0.00 0.00 0.00 44.72 47.30 1wrq s GLY 142 CO 0.01 2.27 -0.03 0.14 0.00 0.00 0.00 173.10 175.49 1wrq s VAL 143 N 1.25 0.49 -0.04 1.40 1.01 -1.26 0.37 120.40 123.63 1wrq s VAL 143 Ca -0.07 -0.06 0.07 0.00 0.00 0.00 0.00 61.98 61.92 1wrq s VAL 143 Cb -0.05 -0.55 -0.01 0.00 0.00 0.00 0.00 36.38 35.77 1wrq s VAL 143 CO -0.14 0.23 -0.24 -0.83 0.00 0.00 0.00 175.10 174.12 1wrq s GLY 144 N 1.18 1.20 -0.04 4.51 0.00 0.51 -4.10 107.32 110.59 1wrq s GLY 144 Ca -0.07 -1.00 0.03 0.00 0.00 0.00 0.00 44.72 43.68 1wrq s GLY 144 CO -0.01 -0.71 -0.14 -0.42 0.00 0.00 0.00 173.10 171.82 1wrq s ILE 145 N -0.32 1.17 0.09 0.90 1.01 -1.26 -0.61 121.20 122.18 1wrq s ILE 145 Ca 0.02 -0.56 -0.12 0.00 0.00 0.00 0.00 60.65 59.99 1wrq s ILE 145 Cb -0.11 -1.02 0.02 0.00 0.01 0.00 0.00 42.46 41.35 1wrq s ILE 145 CO 0.01 0.35 0.29 0.21 0.00 0.00 0.00 174.94 175.80 1wrq s ASN 146 N 0.18 -0.06 0.17 3.58 2.47 -0.21 -4.89 114.94 116.17 1wrq s ASN 146 Ca -0.05 -0.43 -0.18 0.00 0.42 0.00 0.00 52.86 52.62 1wrq s ASN 146 Cb -0.11 0.39 -0.07 0.00 -1.45 0.00 0.00 41.25 40.01 1wrq s ASN 146 CO 0.02 -0.75 0.64 -1.38 -3.72 0.00 0.00 177.10 171.91 1wrq s HIS 147 N -3.55 3.68 -2.29 0.43 -3.43 -1.26 0.59 115.29 109.45 1wrq s HIS 147 Ca 0.02 1.27 0.18 0.00 -0.80 0.00 0.00 55.06 55.73 1wrq s HIS 147 Cb 0.03 -2.52 0.15 0.00 -1.43 0.00 0.00 32.58 28.80 1wrq s HIS 147 CO -0.10 0.42 1.08 -0.89 -2.00 0.00 0.00 174.74 173.26