#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 4.36 -0.31 3.22 1.43 -1.26 -0.78 118.68 125.34 1wrq s LEU 3 Ca 0.00 2.85 -0.26 0.00 -1.03 0.00 0.00 54.13 55.69 1wrq s LEU 3 Cb 0.00 -3.64 0.01 0.00 0.03 0.00 0.00 46.19 42.59 1wrq s LEU 3 CO 0.00 -0.77 0.91 -2.28 0.23 0.00 0.00 176.35 174.44 1wrq s HIS 4 N -0.51 3.18 0.40 0.29 5.65 0.16 -4.71 115.29 119.76 1wrq s HIS 4 Ca 0.57 0.98 0.25 0.00 0.25 0.00 0.00 55.06 57.11 1wrq s HIS 4 Cb -0.44 -3.42 1.33 0.00 -1.18 0.00 0.00 32.58 28.87 1wrq s HIS 4 CO 0.51 -0.65 1.63 -0.22 -0.65 0.00 0.00 174.74 175.36 1wrq h LYS 5 N 8.09 0.12 -0.26 2.88 3.64 -1.93 0.73 116.57 129.85 1wrq h LYS 5 Ca -0.23 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.15 1wrq h LYS 5 Cb 1.08 -0.03 0.00 0.00 -0.41 0.00 0.00 32.23 32.87 1wrq h LYS 5 CO 0.95 0.08 0.00 0.39 -2.27 0.00 0.00 179.45 178.60 1wrq n GLU 6 N -4.88 2.00 -1.24 1.90 1.02 -1.26 -4.21 120.64 113.97 1wrq n GLU 6 Ca 0.36 -1.51 0.02 0.00 -0.02 0.00 0.00 57.16 56.01 1wrq n GLU 6 Cb 1.29 -1.43 0.11 0.00 -0.02 0.00 0.00 31.44 31.40 1wrq n GLU 6 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 1wrq n ARG 7 N 0.74 1.12 -2.16 3.49 1.74 0.25 -5.00 116.66 116.84 1wrq n ARG 7 Ca 0.17 -2.86 -0.30 0.00 -0.77 0.00 0.00 57.85 54.08 1wrq n ARG 7 Cb 0.42 -1.02 -0.05 0.00 -1.02 0.00 0.00 32.46 30.80 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 -2.00 2.78 0.29 5.56 0.52 -1.17 -4.26 118.95 120.68 1wrq s ARG 8 Ca 0.37 -0.43 0.04 0.00 -0.52 0.00 0.00 55.73 55.19 1wrq s ARG 8 Cb 0.38 -5.09 0.72 0.00 0.52 0.00 0.00 34.95 31.48 1wrq s ARG 8 CO -0.10 -3.09 1.72 0.97 0.02 0.00 0.00 175.30 174.81 1wrq h ILE 9 N 7.14 0.54 0.42 1.52 2.10 -1.92 0.21 117.51 127.52 1wrq h ILE 9 Ca 0.10 -0.17 -0.02 0.00 1.08 0.00 0.00 64.86 65.86 1wrq h ILE 9 Cb 1.01 0.01 0.00 0.00 -1.09 0.00 0.00 36.82 36.76 1wrq h ILE 9 CO 1.26 0.09 -0.20 1.23 -1.08 0.00 0.00 178.15 179.44 1wrq h GLY 10 N 0.48 -0.59 0.77 8.18 0.00 -1.97 -1.34 103.07 108.61 1wrq h GLY 10 Ca 0.56 0.22 0.04 0.00 0.00 0.00 0.00 47.33 48.15 1wrq h GLY 10 CO -0.49 -0.21 0.36 -0.09 0.00 0.00 0.00 176.54 176.11 1wrq h ARG 11 N -0.75 0.67 -0.63 4.80 2.43 -1.85 -2.01 114.38 117.04 1wrq h ARG 11 Ca -0.06 -0.04 -0.04 0.00 -0.81 0.00 0.00 59.98 59.03 1wrq h ARG 11 Cb 0.52 -0.15 -0.03 0.00 -0.42 0.00 0.00 29.97 29.90 1wrq h ARG 11 CO 0.09 0.44 0.23 -0.07 -1.51 0.00 0.00 179.97 179.16 1wrq h LEU 12 N 0.69 0.89 -1.09 3.80 3.38 -0.95 -0.77 115.31 121.25 1wrq h LEU 12 Ca 0.26 -0.18 -0.09 0.00 0.09 0.00 0.00 57.88 57.96 1wrq h LEU 12 Cb 0.10 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 40.61 1wrq h LEU 12 CO -0.14 0.83 -0.40 0.77 0.09 0.00 0.00 178.44 179.59 1wrq h SER 13 N 0.89 0.10 0.01 -0.43 4.64 -0.96 -2.09 113.55 115.72 1wrq h SER 13 Ca 0.21 -0.04 -0.00 0.00 -0.47 0.00 0.00 61.79 61.49 1wrq h SER 13 Cb 0.24 -0.03 0.00 0.00 -0.31 0.00 0.00 62.40 62.30 1wrq h SER 13 CO -0.01 0.50 -0.01 0.58 -0.87 0.00 0.00 176.83 177.02 1wrq h VAL 14 N 0.08 1.46 -0.84 0.95 2.07 -1.05 -2.21 116.25 116.72 1wrq h VAL 14 Ca 0.01 -1.50 0.11 0.00 0.82 0.00 0.00 66.70 66.14 1wrq h VAL 14 Cb 0.75 2.47 -0.08 0.00 -1.52 0.00 0.00 31.29 32.91 1wrq h VAL 14 CO 0.06 0.38 0.47 -0.07 0.02 0.00 0.00 177.57 178.42 1wrq h LEU 15 N -0.67 0.64 -0.33 2.57 3.38 -1.08 -0.77 115.31 119.05 1wrq h LEU 15 Ca -0.00 0.06 -0.00 0.00 0.09 0.00 0.00 57.88 58.03 1wrq h LEU 15 Cb 0.64 -0.06 -0.02 0.00 0.09 0.00 0.00 40.66 41.32 1wrq h LEU 15 CO 0.00 0.34 0.19 0.25 0.09 0.00 0.00 178.44 179.31 1wrq h LEU 16 N 0.74 0.40 -1.78 1.67 5.85 -1.40 -2.57 115.31 118.22 1wrq h LEU 16 Ca 0.42 -0.07 -0.02 0.00 0.84 0.00 0.00 57.88 59.05 1wrq h LEU 16 Cb 0.46 -0.10 -0.00 0.00 0.37 0.00 0.00 40.66 41.38 1wrq h LEU 16 CO -0.28 0.35 -0.11 0.25 -0.34 0.00 0.00 178.44 178.31 1wrq h LEU 17 N 0.42 0.00 -2.22 2.25 5.85 -0.54 -2.65 115.31 118.42 1wrq h LEU 17 Ca 0.12 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.84 1wrq h LEU 17 Cb 0.03 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.06 1wrq h LEU 17 CO -0.02 0.11 0.00 0.18 -0.34 0.00 0.00 178.44 178.37 1wrq n LEU 18 N -4.41 3.26 0.00 2.25 4.77 -0.44 -5.02 117.00 117.41 1wrq n LEU 18 Ca -0.03 -1.63 0.00 0.00 -0.03 0.00 0.00 56.01 54.32 1wrq n LEU 18 Cb 0.18 -0.41 0.00 0.00 -2.33 0.00 0.00 43.42 40.86 1wrq n LEU 18 CO 0.35 0.76 0.00 0.59 -1.33 0.00 0.00 177.39 177.77 1wrq n ASN 19 N 1.15 0.00 0.00 -1.43 5.03 -1.00 -5.06 115.26 113.95 1wrq n ASN 19 Ca 0.20 0.00 0.00 0.00 0.87 0.00 0.00 54.58 55.65 1wrq n ASN 19 Cb 0.54 0.00 0.00 0.00 -1.02 0.00 0.00 39.78 39.30 1wrq n ASN 19 CO 0.00 0.00 0.00 -0.24 -1.83 0.00 0.00 177.26 175.19 1wrq n SER 24 N 0.00 0.00 -4.15 6.41 2.88 -1.26 -5.05 113.62 112.45 1wrq n SER 24 Ca 0.00 0.00 -0.38 0.00 -1.33 0.00 0.00 58.87 57.16 1wrq n SER 24 Cb 0.00 0.00 -0.03 0.00 -0.75 0.00 0.00 64.21 63.43 1wrq n SER 24 CO 0.00 0.00 0.00 0.41 -1.23 0.00 0.00 175.04 174.22 1wrq n THR 25 N -1.77 -2.22 0.16 2.46 -1.04 -1.26 -4.71 114.28 105.90 1wrq n THR 25 Ca 0.00 -0.57 0.05 0.00 -2.04 0.00 0.00 64.05 61.49 1wrq n THR 25 Cb 0.00 -1.91 0.25 0.00 -1.82 0.00 0.00 70.33 66.86 1wrq n THR 25 CO 0.00 0.00 0.00 1.67 -0.64 0.00 0.00 175.07 176.10 1wrq n GLN 26 N -4.79 0.06 -0.11 -2.82 7.27 -1.26 0.70 117.38 116.43 1wrq n GLN 26 Ca -0.21 0.49 -0.12 0.00 0.07 0.00 0.00 57.00 57.24 1wrq n GLN 26 Cb 0.63 -1.66 -0.03 0.00 2.41 0.00 0.00 30.24 31.59 1wrq n GLN 26 CO 0.00 0.00 0.00 0.28 0.07 0.00 0.00 177.06 177.41 1wrq h VAL 27 N 0.00 1.28 -0.43 1.69 2.07 -1.99 -2.34 116.25 116.54 1wrq h VAL 27 Ca 0.00 -1.15 0.08 0.00 0.82 0.00 0.00 66.70 66.45 1wrq h VAL 27 Cb 0.07 1.37 -0.08 0.00 -1.52 0.00 0.00 31.29 31.14 1wrq h VAL 27 CO 0.00 0.37 -0.05 -0.08 0.02 0.00 0.00 177.57 177.83 1wrq h GLU 28 N 0.40 0.05 -0.25 1.57 4.22 -0.05 0.70 114.58 121.21 1wrq h GLU 28 Ca 0.08 -0.00 -0.01 0.00 0.08 0.00 0.00 59.36 59.50 1wrq h GLU 28 Cb 0.59 -0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.82 1wrq h GLU 28 CO 0.03 0.03 0.11 1.49 -2.18 0.00 0.00 179.01 178.50 1wrq h GLU 29 N 0.05 0.37 -0.79 1.92 4.81 -1.54 0.32 114.58 119.71 1wrq h GLU 29 Ca 0.21 -0.06 -0.01 0.00 -0.13 0.00 0.00 59.36 59.37 1wrq h GLU 29 Cb 0.32 -0.06 -0.04 0.00 0.63 0.00 0.00 28.75 29.60 1wrq h GLU 29 CO -0.40 0.40 0.47 -0.07 -0.73 0.00 0.00 179.01 178.68 1wrq h LEU 30 N 0.26 0.96 -0.46 1.64 3.38 -0.79 -1.42 115.31 118.88 1wrq h LEU 30 Ca 0.08 -0.07 -0.13 0.00 0.09 0.00 0.00 57.88 57.86 1wrq h LEU 30 Cb 0.16 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.66 1wrq h LEU 30 CO -0.01 0.74 -0.22 -0.33 0.09 0.00 0.00 178.44 178.72 1wrq h GLU 31 N 1.09 0.97 -0.53 1.13 5.08 0.64 -1.08 114.58 121.87 1wrq h GLU 31 Ca 0.28 -0.42 -0.00 0.00 -1.00 0.00 0.00 59.36 58.22 1wrq h GLU 31 Cb -0.03 -0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.16 1wrq h GLU 31 CO -0.05 1.09 0.32 0.00 -1.00 0.00 0.00 179.01 179.37 1wrq h ARG 32 N 0.81 0.72 0.00 2.33 3.08 0.03 0.33 114.38 121.68 1wrq h ARG 32 Ca 0.10 -0.06 0.00 0.00 0.07 0.00 0.00 59.98 60.10 1wrq h ARG 32 Cb 0.79 -0.15 0.00 0.00 0.08 0.00 0.00 29.97 30.69 1wrq h ARG 32 CO 0.07 0.51 0.00 -0.25 -1.07 0.00 0.00 179.97 179.22 1wrq n ASP 33 N -4.43 0.00 0.00 7.04 8.00 -0.57 -4.86 116.55 121.73 1wrq n ASP 33 Ca 0.05 -1.02 0.00 0.00 0.71 0.00 0.00 54.79 54.52 1wrq n ASP 33 Cb 0.07 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.17 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 0.56 0.33 3.78 0.44 0.00 0.11 -5.08 105.19 105.33 1wrq n GLY 34 Ca 0.15 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.79 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 -2.00 3.52 -0.30 1.61 0.52 -0.44 -4.91 118.94 116.94 1wrq s TRP 35 Ca 0.00 1.72 -0.14 0.00 0.02 0.00 0.00 56.10 57.70 1wrq s TRP 35 Cb 0.00 -3.06 -0.03 0.00 -1.15 0.00 0.00 33.47 29.23 1wrq s TRP 35 CO 0.00 -0.23 0.32 0.15 0.02 0.00 0.00 176.95 177.21 1wrq s LYS 36 N -2.10 3.82 0.13 4.98 3.01 -0.75 -4.00 119.74 124.83 1wrq s LYS 36 Ca 0.52 -0.24 0.10 0.00 -1.01 0.00 0.00 55.97 55.34 1wrq s LYS 36 Cb -0.22 -3.72 -0.04 0.00 -1.01 0.00 0.00 37.83 32.84 1wrq s LYS 36 CO 0.28 -0.35 -0.22 0.08 0.51 0.00 0.00 175.35 175.65 1wrq s VAL 37 N 1.96 2.56 -0.15 3.17 1.01 -1.26 -1.37 120.40 126.32 1wrq s VAL 37 Ca 0.11 -1.67 -0.08 0.00 0.00 0.00 0.00 61.98 60.34 1wrq s VAL 37 Cb -0.16 -2.17 0.06 0.00 0.00 0.00 0.00 36.38 34.11 1wrq s VAL 37 CO 0.11 0.06 0.35 0.00 0.00 0.00 0.00 175.10 175.62 1wrq s LEU 39 N 1.44 2.17 0.26 0.00 1.43 -1.26 -0.54 118.68 122.17 1wrq s LEU 39 Ca -0.09 -0.51 -0.20 0.00 -1.03 0.00 0.00 54.13 52.31 1wrq s LEU 39 Cb -0.09 -0.91 0.07 0.00 0.03 0.00 0.00 46.19 45.29 1wrq s LEU 39 CO -0.11 0.14 0.95 -0.83 0.23 0.00 0.00 176.35 176.73 1wrq s GLY 40 N -1.17 0.23 -0.02 -3.19 0.00 -0.35 -5.01 107.32 97.81 1wrq s GLY 40 Ca 0.06 -0.51 -0.04 0.00 0.00 0.00 0.00 44.72 44.23 1wrq s GLY 40 CO 0.02 1.59 0.08 -1.59 0.00 0.00 0.00 173.10 173.20 1wrq s LYS 41 N -2.14 0.23 -0.21 2.90 -2.85 -1.26 -0.00 119.74 116.40 1wrq s LYS 41 Ca 0.20 -0.12 -0.21 0.00 -1.00 0.00 0.00 55.97 54.84 1wrq s LYS 41 Cb -0.04 0.10 0.06 0.00 -2.06 0.00 0.00 37.83 35.89 1wrq s LYS 41 CO 0.08 -0.04 0.60 0.54 0.10 0.00 0.00 175.35 176.62 1wrq s VAL 42 N -0.54 0.00 0.01 1.79 0.11 0.33 -4.99 120.40 117.11 1wrq s VAL 42 Ca -0.06 -0.01 0.02 0.00 -2.93 0.00 0.00 61.98 59.00 1wrq s VAL 42 Cb -0.04 -0.84 -0.01 0.00 -1.53 0.00 0.00 36.38 33.96 1wrq s VAL 42 CO 0.00 -0.01 -0.07 -0.83 -3.33 0.00 0.00 175.10 170.87 1wrq s GLY 43 N 0.21 0.37 -0.06 6.54 0.00 -1.26 0.06 107.32 113.17 1wrq s GLY 43 Ca -0.01 -0.40 -0.32 0.00 0.00 0.00 0.00 44.72 44.00 1wrq s GLY 43 CO 0.01 -0.37 1.38 -0.45 0.00 0.00 0.00 173.10 173.67 1wrq s SER 44 N -0.49 -0.03 0.00 1.64 0.15 -0.11 -4.98 113.70 109.88 1wrq s SER 44 Ca -0.00 -0.06 0.10 0.00 0.70 0.00 0.00 55.95 56.69 1wrq s SER 44 Cb -0.04 0.07 0.18 0.00 -1.71 0.00 0.00 66.02 64.52 1wrq s SER 44 CO -0.00 -0.14 1.03 0.23 1.20 0.00 0.00 173.24 175.56 1wrq n MET 45 N -0.50 1.62 -4.05 5.44 2.81 -1.26 -1.49 117.12 119.69 1wrq n MET 45 Ca -0.09 -1.55 -0.32 0.00 -1.81 0.00 0.00 57.70 53.93 1wrq n MET 45 Cb 0.63 -1.22 -0.15 0.00 -0.71 0.00 0.00 33.22 31.77 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 -0.93 3.86 0.35 7.83 1.01 -1.26 0.38 116.67 127.91 1wrq s ASP 46 Ca 0.17 -1.10 0.07 0.00 0.71 0.00 0.00 52.55 52.40 1wrq s ASP 46 Cb 0.10 -1.42 0.76 0.00 1.01 0.00 0.00 42.92 43.38 1wrq s ASP 46 CO 0.14 -0.15 1.91 0.00 0.21 0.00 0.00 175.17 177.28 1wrq h ALA 47 N 7.88 1.75 -0.05 5.23 0.00 -1.93 -1.07 119.26 131.07 1wrq h ALA 47 Ca -0.26 -0.00 0.02 0.00 0.00 0.00 0.00 54.91 54.66 1wrq h ALA 47 Cb 1.08 -0.17 -0.00 0.00 0.00 0.00 0.00 17.79 18.70 1wrq h ALA 47 CO 0.49 0.07 0.05 1.12 0.00 0.00 0.00 179.25 180.98 1wrq h HIS 48 N 0.75 0.00 -0.04 0.00 2.07 -1.98 0.01 115.15 115.96 1wrq h HIS 48 Ca 0.38 0.00 -0.15 0.00 -2.85 0.00 0.00 60.37 57.75 1wrq h HIS 48 Cb 0.48 0.00 -0.01 0.00 2.57 0.00 0.00 27.41 30.44 1wrq h HIS 48 CO -0.00 0.00 -0.65 0.87 -3.07 0.00 0.00 177.93 175.08 1wrq h LYS 49 N 0.00 0.15 -0.21 5.12 1.57 -1.62 -0.66 116.57 120.92 1wrq h LYS 49 Ca 0.03 -0.12 -0.15 0.00 -1.87 0.00 0.00 60.65 58.54 1wrq h LYS 49 Cb 0.12 0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.45 1wrq h LYS 49 CO -0.00 0.75 -0.47 0.28 -0.57 0.00 0.00 179.45 179.44 1wrq h VAL 50 N 0.11 1.31 -0.76 0.50 2.07 -1.04 -2.19 116.25 116.24 1wrq h VAL 50 Ca -0.01 -1.69 -0.04 0.00 0.82 0.00 0.00 66.70 65.78 1wrq h VAL 50 Cb 1.17 1.84 -0.03 0.00 -1.52 0.00 0.00 31.29 32.75 1wrq h VAL 50 CO 0.10 0.53 0.31 0.40 0.02 0.00 0.00 177.57 178.93 1wrq h ILE 51 N 0.40 1.25 -0.47 4.57 2.04 -1.14 -2.70 117.51 121.46 1wrq h ILE 51 Ca 0.00 -0.79 -0.06 0.00 1.00 0.00 0.00 64.86 65.01 1wrq h ILE 51 Cb 1.08 0.35 -0.02 0.00 -0.74 0.00 0.00 36.82 37.48 1wrq h ILE 51 CO 0.10 0.32 0.05 0.00 0.00 0.00 0.00 178.15 178.63 1wrq h ALA 52 N 1.16 0.63 -0.65 1.87 0.00 -1.06 -2.08 119.26 119.14 1wrq h ALA 52 Ca 0.26 -0.24 -0.08 0.00 0.00 0.00 0.00 54.91 54.85 1wrq h ALA 52 Cb 0.20 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 17.79 1wrq h ALA 52 CO -0.02 0.38 0.11 0.00 0.00 0.00 0.00 179.25 179.71 1wrq h ALA 53 N 0.95 0.86 -0.60 0.00 0.00 -1.29 0.46 119.26 119.63 1wrq h ALA 53 Ca 0.14 -0.27 -0.08 0.00 0.00 0.00 0.00 54.91 54.70 1wrq h ALA 53 Cb 0.42 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.95 1wrq h ALA 53 CO 0.01 0.62 0.06 0.82 0.00 0.00 0.00 179.25 180.76 1wrq h ILE 54 N 0.98 1.26 0.23 0.00 2.04 -1.42 -0.46 117.51 120.14 1wrq h ILE 54 Ca 0.20 -1.06 -0.01 0.00 1.00 0.00 0.00 64.86 64.99 1wrq h ILE 54 Cb 0.43 0.78 0.00 0.00 -0.74 0.00 0.00 36.82 37.29 1wrq h ILE 54 CO 0.01 0.39 -0.11 -0.08 0.00 0.00 0.00 178.15 178.36 1wrq h GLU 55 N 0.91 -0.30 0.07 2.37 4.81 -1.17 -0.79 114.58 120.48 1wrq h GLU 55 Ca 0.18 0.02 0.02 0.00 -0.13 0.00 0.00 59.36 59.45 1wrq h GLU 55 Cb 0.48 0.07 -0.03 0.00 0.63 0.00 0.00 28.75 29.90 1wrq h GLU 55 CO 0.02 0.02 -0.19 1.15 -0.73 0.00 0.00 179.01 179.27 1wrq h THR 56 N -0.64 0.55 -0.68 0.32 2.02 -0.88 -0.14 112.91 113.47 1wrq h THR 56 Ca -0.03 0.00 0.04 0.00 0.77 0.00 0.00 66.41 67.19 1wrq h THR 56 Cb 0.46 0.55 -0.04 0.00 -1.74 0.00 0.00 68.15 67.38 1wrq h THR 56 CO 0.05 0.00 0.45 0.00 0.37 0.00 0.00 175.52 176.39 1wrq h ALA 57 N 0.50 1.65 -0.33 6.16 0.00 -1.13 0.11 119.26 126.22 1wrq h ALA 57 Ca 0.04 -0.03 -0.14 0.00 0.00 0.00 0.00 54.91 54.78 1wrq h ALA 57 Cb 0.39 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.95 1wrq h ALA 57 CO -0.13 0.27 -0.35 0.77 0.00 0.00 0.00 179.25 179.81 1wrq h SER 58 N 0.78 0.78 0.06 0.00 0.02 -0.38 -1.74 113.55 113.08 1wrq h SER 58 Ca 0.28 -0.33 -0.25 0.00 -0.84 0.00 0.00 61.79 60.64 1wrq h SER 58 Cb 0.12 -0.22 0.02 0.00 0.14 0.00 0.00 62.40 62.46 1wrq h SER 58 CO -0.08 1.05 -1.02 0.11 -1.14 0.00 0.00 176.83 175.76 1wrq h LYS 59 N 0.62 0.57 -0.59 3.45 1.57 -0.45 0.19 116.57 121.94 1wrq h LYS 59 Ca 0.06 -0.70 -0.03 0.00 -1.87 0.00 0.00 60.65 58.11 1wrq h LYS 59 Cb 0.88 0.22 -0.03 0.00 0.08 0.00 0.00 32.23 33.39 1wrq h LYS 59 CO 0.08 1.30 0.27 0.87 -0.57 0.00 0.00 179.45 181.39 1wrq h LYS 60 N 0.17 0.86 0.00 3.15 6.56 -1.01 -2.17 116.57 124.12 1wrq h LYS 60 Ca -0.15 -0.14 0.00 0.00 -1.06 0.00 0.00 60.65 59.31 1wrq h LYS 60 Cb 1.71 -0.15 0.00 0.00 -0.57 0.00 0.00 32.23 33.22 1wrq h LYS 60 CO 0.20 0.71 0.00 -1.13 -2.06 0.00 0.00 179.45 177.17 1wrq n SER 61 N -4.51 0.06 0.00 0.86 3.41 -0.66 -4.90 113.62 107.88 1wrq n SER 61 Ca 0.03 0.51 0.00 0.00 -0.26 0.00 0.00 58.87 59.15 1wrq n SER 61 Cb 0.14 -0.52 0.00 0.00 -0.26 0.00 0.00 64.21 63.56 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 0.84 0.52 0.18 5.00 0.00 -0.82 -4.94 105.19 105.97 1wrq n GLY 62 Ca 0.05 -0.55 0.02 0.00 0.00 0.00 0.00 46.02 45.54 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 1.29 -4.07 1.61 2.07 -0.87 -3.44 116.25 112.83 1wrq h VAL 63 Ca 0.00 -1.37 -0.16 0.00 0.82 0.00 0.00 66.70 65.99 1wrq h VAL 63 Cb 0.00 1.73 -0.15 0.00 -1.52 0.00 0.00 31.29 31.35 1wrq h VAL 63 CO 0.00 0.39 -0.69 0.27 0.02 0.00 0.00 177.57 177.57 1wrq s ILE 64 N -4.14 0.40 0.26 4.57 -4.36 -1.14 -4.89 121.20 111.91 1wrq s ILE 64 Ca -0.03 -1.86 -0.30 0.00 -0.26 0.00 0.00 60.65 58.20 1wrq s ILE 64 Cb 0.14 -1.59 -0.10 0.00 1.25 0.00 0.00 42.46 42.16 1wrq s ILE 64 CO 0.73 -0.94 1.40 -1.10 0.24 0.00 0.00 174.94 175.27 1wrq s GLN 65 N -3.89 4.29 0.35 0.37 -0.21 -1.26 -4.53 119.66 114.79 1wrq s GLN 65 Ca 0.09 2.27 0.19 0.00 0.02 0.00 0.00 55.36 57.93 1wrq s GLN 65 Cb 0.07 -3.11 0.41 0.00 1.00 0.00 0.00 33.01 31.38 1wrq s GLN 65 CO -0.08 -0.36 1.60 0.77 -2.12 0.00 0.00 175.29 175.10 1wrq h SER 66 N 4.72 0.00 -2.71 5.90 0.02 -1.96 -3.43 113.55 116.08 1wrq h SER 66 Ca -0.46 0.00 -0.50 0.00 -0.84 0.00 0.00 61.79 59.99 1wrq h SER 66 Cb 1.22 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.75 1wrq h SER 66 CO 0.75 0.36 -0.29 -1.61 -1.14 0.00 0.00 176.83 174.90 1wrq s GLU 67 N -3.25 3.50 0.07 3.45 0.41 -1.26 -5.00 118.70 116.61 1wrq s GLU 67 Ca 0.03 -0.41 0.00 0.00 -0.41 0.00 0.00 54.97 54.18 1wrq s GLU 67 Cb 0.08 -2.78 0.00 0.00 -1.78 0.00 0.00 34.13 29.66 1wrq s GLU 67 CO 0.70 0.31 0.00 0.41 -0.49 0.00 0.00 175.26 176.19 1wrq n GLY 68 N -1.22 -1.82 0.15 -1.39 0.00 -1.26 -4.84 105.19 94.80 1wrq n GLY 68 Ca -0.05 -1.45 -0.15 0.00 0.00 0.00 0.00 46.02 44.36 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 -2.36 0.00 -0.15 1.61 9.36 -1.26 -4.61 117.16 119.76 1wrq n TYR 69 Ca -0.00 0.00 -0.04 0.00 3.32 0.00 0.00 57.90 61.18 1wrq n TYR 69 Cb 0.10 -0.76 -0.04 0.00 -0.63 0.00 0.00 39.34 38.02 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 -3.25 -0.16 0.16 2.98 0.63 -1.26 -0.00 116.66 115.76 1wrq n ARG 70 Ca -0.36 0.73 0.01 0.00 -0.92 0.00 0.00 57.85 57.31 1wrq n ARG 70 Cb 0.86 -1.08 0.25 0.00 0.45 0.00 0.00 32.46 32.94 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 -0.46 -0.14 5.08 -1.88 -2.31 114.58 114.87 1wrq h GLU 71 Ca 0.06 0.00 -0.11 0.00 -1.00 0.00 0.00 59.36 58.31 1wrq h GLU 71 Cb 0.14 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.38 1wrq h GLU 71 CO -0.33 0.51 -0.14 0.77 -1.00 0.00 0.00 179.01 178.82 1wrq h SER 72 N 0.00 0.92 -0.43 1.42 0.02 -1.00 -2.36 113.55 112.12 1wrq h SER 72 Ca -0.01 -0.37 0.02 0.00 -0.84 0.00 0.00 61.79 60.59 1wrq h SER 72 Cb 0.95 -0.25 -0.03 0.00 0.14 0.00 0.00 62.40 63.21 1wrq h SER 72 CO 0.07 1.08 0.24 -0.74 -1.14 0.00 0.00 176.83 176.34 1wrq h HIS 73 N 0.74 0.45 -0.67 3.45 -0.00 -0.15 0.37 115.15 119.34 1wrq h HIS 73 Ca 0.11 0.02 -0.01 0.00 -0.00 0.00 0.00 60.37 60.49 1wrq h HIS 73 Cb 0.70 -0.14 -0.03 0.00 -0.00 0.00 0.00 27.41 27.93 1wrq h HIS 73 CO 0.05 0.25 0.38 0.00 -0.00 0.00 0.00 177.93 178.62 1wrq h ALA 74 N 1.20 0.85 -0.58 5.26 0.00 -1.30 -2.55 119.26 122.14 1wrq h ALA 74 Ca 0.17 -0.09 -0.10 0.00 0.00 0.00 0.00 54.91 54.88 1wrq h ALA 74 Cb 0.03 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.53 1wrq h ALA 74 CO -0.09 0.35 -0.05 1.25 0.00 0.00 0.00 179.25 180.71 1wrq h LEU 75 N 0.91 1.04 -0.55 0.00 5.85 -0.98 -1.81 115.31 119.76 1wrq h LEU 75 Ca 0.24 -0.32 0.02 0.00 0.84 0.00 0.00 57.88 58.66 1wrq h LEU 75 Cb 0.01 -0.28 -0.03 0.00 0.37 0.00 0.00 40.66 40.73 1wrq h LEU 75 CO -0.04 1.11 0.35 0.22 -0.34 0.00 0.00 178.44 179.74 1wrq h TYR 76 N 0.94 0.65 -0.13 1.25 3.20 -0.67 0.16 116.97 122.38 1wrq h TYR 76 Ca 0.16 0.02 -0.16 0.00 3.14 0.00 0.00 58.73 61.88 1wrq h TYR 76 Cb 0.61 -0.22 -0.01 0.00 1.54 0.00 0.00 36.73 38.66 1wrq h TYR 76 CO 0.04 0.39 -0.60 0.45 -1.64 0.00 0.00 178.16 176.81 1wrq h HIS 77 N 0.70 0.57 -0.77 -3.82 3.86 -1.37 -0.05 115.15 114.28 1wrq h HIS 77 Ca 0.21 -0.22 -0.05 0.00 -1.16 0.00 0.00 60.37 59.15 1wrq h HIS 77 Cb -0.03 -0.10 -0.03 0.00 1.06 0.00 0.00 27.41 28.30 1wrq h HIS 77 CO -0.05 0.93 0.28 0.00 0.86 0.00 0.00 177.93 179.96 1wrq h ALA 78 N 1.02 1.04 -0.42 2.45 0.00 -0.92 -0.20 119.26 122.23 1wrq h ALA 78 Ca -0.00 -0.21 -0.07 0.00 0.00 0.00 0.00 54.91 54.63 1wrq h ALA 78 Cb 1.14 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 18.61 1wrq h ALA 78 CO 0.11 0.66 0.01 1.15 0.00 0.00 0.00 179.25 181.18 1wrq h THR 79 N 1.13 1.26 -0.38 0.00 2.02 -0.40 -1.86 112.91 114.68 1wrq h THR 79 Ca 0.25 -1.01 0.04 0.00 0.77 0.00 0.00 66.41 66.47 1wrq h THR 79 Cb 0.25 1.07 -0.04 0.00 -1.74 0.00 0.00 68.15 67.70 1wrq h THR 79 CO -0.02 0.34 0.16 0.24 0.37 0.00 0.00 175.52 176.62 1wrq h MET 80 N 0.58 0.33 -0.84 6.66 2.86 -0.45 -0.24 114.93 123.82 1wrq h MET 80 Ca 0.12 -0.02 0.01 0.00 -2.06 0.00 0.00 59.70 57.75 1wrq h MET 80 Cb 0.47 -0.07 -0.04 0.00 0.06 0.00 0.00 31.60 32.01 1wrq h MET 80 CO 0.02 0.22 0.55 0.93 1.06 0.00 0.00 176.91 179.69 1wrq h GLU 81 N 0.34 1.09 -0.24 1.72 5.08 -0.84 -1.51 114.58 120.22 1wrq h GLU 81 Ca 0.17 -0.07 -0.07 0.00 -1.00 0.00 0.00 59.36 58.39 1wrq h GLU 81 Cb 0.11 -0.25 -0.01 0.00 0.50 0.00 0.00 28.75 29.10 1wrq h GLU 81 CO -0.14 0.72 -0.16 0.00 -1.00 0.00 0.00 179.01 178.43 1wrq h ALA 82 N 1.31 1.28 0.00 3.43 0.00 -0.83 -2.23 119.26 122.21 1wrq h ALA 82 Ca 0.31 -0.27 -0.01 0.00 0.00 0.00 0.00 54.91 54.94 1wrq h ALA 82 Cb -0.12 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 17.56 1wrq h ALA 82 CO -0.07 0.48 -0.04 -0.07 0.00 0.00 0.00 179.25 179.54 1wrq h LEU 83 N 0.38 0.00 -0.41 0.00 3.38 -0.02 -2.62 115.31 116.03 1wrq h LEU 83 Ca 0.07 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.96 1wrq h LEU 83 Cb 0.51 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.25 1wrq h LEU 83 CO 0.03 0.04 -0.06 0.45 0.09 0.00 0.00 178.44 178.99 1wrq h HIS 84 N 0.00 0.85 -0.23 1.13 3.86 -0.95 -0.01 115.15 119.80 1wrq h HIS 84 Ca -0.00 -0.17 -0.07 0.00 -1.16 0.00 0.00 60.37 58.97 1wrq h HIS 84 Cb 0.37 -0.21 -0.01 0.00 1.06 0.00 0.00 27.41 28.62 1wrq h HIS 84 CO 0.00 0.87 -0.15 0.78 0.86 0.00 0.00 177.93 180.29 1wrq h GLY 85 N 0.58 0.42 0.92 2.45 0.00 -1.55 0.57 103.07 106.46 1wrq h GLY 85 Ca 0.11 -0.28 -0.19 0.00 0.00 0.00 0.00 47.33 46.97 1wrq h GLY 85 CO 0.03 0.26 -0.71 -2.08 0.00 0.00 0.00 176.54 174.05 1wrq h VAL 86 N 0.36 1.37 0.00 4.60 2.07 -1.32 -3.37 116.25 119.96 1wrq h VAL 86 Ca 0.07 -2.09 -0.17 0.00 0.82 0.00 0.00 66.70 65.33 1wrq h VAL 86 Cb 0.48 2.47 -0.03 0.00 -1.52 0.00 0.00 31.29 32.69 1wrq h VAL 86 CO 0.03 0.62 -1.58 0.35 0.02 0.00 0.00 177.57 177.01 1wrq n THR 87 N -4.12 1.06 -3.89 2.57 -2.24 -0.03 -4.81 114.28 102.83 1wrq n THR 87 Ca -0.10 -0.69 -0.31 0.00 -2.27 0.00 0.00 64.05 60.68 1wrq n THR 87 Cb 0.72 -0.61 0.00 0.00 -2.10 0.00 0.00 70.33 68.35 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 -2.79 -1.94 0.00 -0.78 1.74 0.20 -4.03 116.66 109.05 1wrq n ARG 88 Ca -0.12 0.36 0.00 0.00 -0.77 0.00 0.00 57.85 57.32 1wrq n ARG 88 Cb 0.84 -4.03 0.00 0.00 -1.02 0.00 0.00 32.46 28.25 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 -1.92 3.21 2.98 -0.13 0.00 -1.26 -5.05 105.19 103.01 1wrq n GLY 89 Ca -0.20 -0.52 -0.30 0.00 0.00 0.00 0.00 46.02 45.00 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 1.93 -1.31 1.61 0.41 -1.26 -5.00 118.70 115.08 1wrq s GLU 90 Ca 0.00 -0.81 -0.09 0.00 -0.41 0.00 0.00 54.97 53.66 1wrq s GLU 90 Cb 0.00 -2.37 -0.07 0.00 -1.78 0.00 0.00 34.13 29.91 1wrq s GLU 90 CO 0.00 -0.43 2.55 -0.12 -0.49 0.00 0.00 175.26 176.76 1wrq n MET 91 N 4.71 2.94 -4.20 1.61 1.56 -1.26 -4.78 117.12 117.70 1wrq n MET 91 Ca -0.14 -1.93 -0.17 0.00 -0.27 0.00 0.00 57.70 55.18 1wrq n MET 91 Cb 0.47 -2.71 -0.12 0.00 2.15 0.00 0.00 33.22 33.00 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 0.33 2.21 0.00 -0.89 1.43 -1.26 -4.96 118.68 115.54 1wrq s LEU 92 Ca 0.56 -0.49 0.00 0.00 -1.03 0.00 0.00 54.13 53.17 1wrq s LEU 92 Cb 0.15 -0.42 0.00 0.00 0.03 0.00 0.00 46.19 45.95 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 1.70 0.00 -0.26 1.79 4.77 -1.26 -4.76 117.00 118.98 1wrq n LEU 93 Ca -0.20 0.00 0.06 0.00 -0.03 0.00 0.00 56.01 55.84 1wrq n LEU 93 Cb 0.55 0.00 0.18 0.00 -2.33 0.00 0.00 43.42 41.82 1wrq n LEU 93 CO 0.22 0.00 0.87 1.23 -1.33 0.00 0.00 177.39 178.38 1wrq h GLY 94 N 0.00 0.97 2.00 -0.72 0.00 0.30 0.26 103.07 105.88 1wrq h GLY 94 Ca 0.00 0.04 0.00 0.00 0.00 0.00 0.00 47.33 47.37 1wrq h GLY 94 CO 0.00 -0.27 0.00 1.48 0.00 0.00 0.00 176.54 177.75 1wrq h SER 95 N 0.17 0.00 -0.36 0.19 4.64 -1.87 0.34 113.55 116.66 1wrq h SER 95 Ca 0.43 0.00 -0.13 0.00 -0.47 0.00 0.00 61.79 61.62 1wrq h SER 95 Cb 0.77 0.00 -0.08 0.00 -0.31 0.00 0.00 62.40 62.78 1wrq h SER 95 CO -0.61 0.00 -0.00 0.18 -0.87 0.00 0.00 176.83 175.53 1wrq n LEU 96 N -2.71 4.20 -3.95 5.97 4.77 0.86 -4.96 117.00 121.18 1wrq n LEU 96 Ca -0.02 -3.48 -0.30 0.00 -0.03 0.00 0.00 56.01 52.18 1wrq n LEU 96 Cb 0.05 -0.61 0.01 0.00 -2.33 0.00 0.00 43.42 40.54 1wrq n LEU 96 CO 0.15 1.02 0.01 -0.11 -1.33 0.00 0.00 177.39 177.14 1wrq n LEU 97 N -0.90 -2.42 -4.06 2.23 7.94 0.11 -4.98 117.00 114.92 1wrq n LEU 97 Ca 0.30 -0.86 -0.08 0.00 -1.11 0.00 0.00 56.01 54.26 1wrq n LEU 97 Cb 1.02 -2.43 -0.10 0.00 0.53 0.00 0.00 43.42 42.44 1wrq n LEU 97 CO 0.20 0.42 -0.36 0.00 -1.11 0.00 0.00 177.39 176.54 1wrq s ARG 98 N -6.58 0.54 0.11 1.96 1.70 -0.91 -4.20 118.95 111.57 1wrq s ARG 98 Ca 0.50 -1.02 0.04 0.00 -0.47 0.00 0.00 55.73 54.78 1wrq s ARG 98 Cb -0.26 0.11 -0.04 0.00 -0.57 0.00 0.00 34.95 34.20 1wrq s ARG 98 CO 0.86 -0.07 -0.10 -0.08 -1.08 0.00 0.00 175.30 174.82 1wrq s THR 99 N -3.01 1.01 0.02 4.99 -1.32 -0.00 -2.39 115.64 114.94 1wrq s THR 99 Ca -0.00 -1.80 0.05 0.00 -1.21 0.00 0.00 61.69 58.73 1wrq s THR 99 Cb 0.01 -1.55 -0.02 0.00 -1.51 0.00 0.00 72.50 69.44 1wrq s THR 99 CO -0.06 -0.63 -0.15 0.54 -2.21 0.00 0.00 174.62 172.10 1wrq s VAL 100 N -2.79 1.21 -0.27 5.08 0.11 -0.56 -1.84 120.40 121.34 1wrq s VAL 100 Ca 0.10 -0.88 0.02 0.00 -2.93 0.00 0.00 61.98 58.29 1wrq s VAL 100 Cb -0.01 -1.06 0.07 0.00 -1.53 0.00 0.00 36.38 33.86 1wrq s VAL 100 CO -0.00 0.17 -0.04 -0.83 -3.33 0.00 0.00 175.10 171.06 1wrq s GLY 101 N -0.82 1.58 0.24 6.54 0.00 -0.03 -0.93 107.32 113.89 1wrq s GLY 101 Ca 0.04 -1.81 0.11 0.00 0.00 0.00 0.00 44.72 43.06 1wrq s GLY 101 CO 0.01 0.84 -0.20 1.08 0.00 0.00 0.00 173.10 174.83 1wrq s LEU 102 N 1.18 2.53 -0.04 0.66 1.43 0.11 -1.11 118.68 123.44 1wrq s LEU 102 Ca -0.02 -0.97 0.05 0.00 -1.03 0.00 0.00 54.13 52.16 1wrq s LEU 102 Cb -0.19 -1.05 -0.01 0.00 0.03 0.00 0.00 46.19 44.97 1wrq s LEU 102 CO -0.07 0.03 -0.19 -0.60 0.23 0.00 0.00 176.35 175.75 1wrq s ARG 103 N -3.22 1.82 0.07 1.70 3.52 -0.20 -0.51 118.95 122.13 1wrq s ARG 103 Ca 0.25 -0.67 0.01 0.00 -0.13 0.00 0.00 55.73 55.19 1wrq s ARG 103 Cb -0.05 -1.62 -0.04 0.00 -1.56 0.00 0.00 34.95 31.67 1wrq s ARG 103 CO 0.12 0.31 -0.06 -0.59 -0.81 0.00 0.00 175.30 174.28 1wrq s PHE 104 N -0.14 0.72 0.01 5.12 -0.12 1.00 -1.77 117.98 122.80 1wrq s PHE 104 Ca -0.00 -0.88 0.01 0.00 -0.05 0.00 0.00 56.93 56.01 1wrq s PHE 104 Cb -0.11 -0.45 -0.01 0.00 -0.63 0.00 0.00 43.02 41.83 1wrq s PHE 104 CO 0.01 -0.21 -0.04 0.00 -0.05 0.00 0.00 175.22 174.93 1wrq s ALA 105 N -3.27 0.31 -0.08 1.99 0.00 -0.49 -1.21 121.76 119.00 1wrq s ALA 105 Ca 0.06 -0.36 0.01 0.00 0.00 0.00 0.00 51.96 51.66 1wrq s ALA 105 Cb 0.03 -0.00 0.02 0.00 0.00 0.00 0.00 23.12 23.17 1wrq s ALA 105 CO -0.05 0.01 -0.08 0.08 0.00 0.00 0.00 175.76 175.71 1wrq s VAL 106 N -0.62 0.97 -0.07 0.00 1.01 0.30 -1.10 120.40 120.89 1wrq s VAL 106 Ca -0.04 -0.31 0.04 0.00 0.00 0.00 0.00 61.98 61.66 1wrq s VAL 106 Cb -0.05 -0.95 0.00 0.00 0.00 0.00 0.00 36.38 35.38 1wrq s VAL 106 CO -0.00 0.34 -0.18 -0.22 0.00 0.00 0.00 175.10 175.03 1wrq s LEU 107 N 1.23 1.89 -0.05 3.92 2.96 -0.60 -1.37 118.68 126.67 1wrq s LEU 107 Ca -0.04 -0.41 0.04 0.00 -0.22 0.00 0.00 54.13 53.49 1wrq s LEU 107 Cb -0.14 -1.09 -0.00 0.00 0.50 0.00 0.00 46.19 45.46 1wrq s LEU 107 CO -0.03 0.12 -0.16 -0.60 -1.32 0.00 0.00 176.35 174.37 1wrq s ARG 108 N 0.32 1.73 0.00 1.98 3.52 -0.47 -0.79 118.95 125.24 1wrq s ARG 108 Ca -0.12 -0.56 0.00 0.00 -0.13 0.00 0.00 55.73 54.92 1wrq s ARG 108 Cb -0.15 -1.49 0.00 0.00 -1.56 0.00 0.00 34.95 31.75 1wrq s ARG 108 CO 0.05 0.20 0.00 0.41 -0.81 0.00 0.00 175.30 175.15 1wrq n GLY 109 N 3.26 -2.63 3.56 8.12 0.00 -0.55 -1.80 105.19 115.15 1wrq n GLY 109 Ca -0.19 -1.28 -0.41 0.00 0.00 0.00 0.00 46.02 44.14 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 -0.21 6.29 0.00 1.61 3.84 -1.26 -1.13 114.94 124.09 1wrq s ASN 110 Ca 0.00 0.00 0.24 0.00 0.21 0.00 0.00 52.86 53.32 1wrq s ASN 110 Cb 0.00 -2.25 0.58 0.00 -0.55 0.00 0.00 41.25 39.03 1wrq s ASN 110 CO 0.00 -0.41 1.48 -0.81 -2.79 0.00 0.00 177.10 174.57 1wrq n PRO 111 N 5.62 2.07 -3.36 0.43 -0.04 -1.26 -4.96 135.00 133.49 1wrq n PRO 111 Ca -0.06 -1.57 -0.19 0.00 -0.04 0.00 0.00 63.50 61.64 1wrq n PRO 111 Cb 0.49 -1.46 -0.00 0.00 -0.04 0.00 0.00 33.50 32.49 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 -1.86 3.06 0.18 0.54 1.51 -1.26 0.37 117.35 119.89 1wrq s TYR 112 Ca 0.34 -0.23 -0.03 0.00 -1.01 0.00 0.00 57.07 56.14 1wrq s TYR 112 Cb 0.20 -2.08 0.09 0.00 -0.11 0.00 0.00 41.96 40.06 1wrq s TYR 112 CO 0.31 -0.11 1.48 0.93 -1.11 0.00 0.00 175.55 177.05 1wrq h GLU 113 N 0.82 0.52 -6.12 -0.62 5.08 -1.24 -3.42 114.58 109.60 1wrq h GLU 113 Ca -0.45 -0.36 -0.56 0.00 -1.00 0.00 0.00 59.36 57.00 1wrq h GLU 113 Cb 1.26 0.05 -0.05 0.00 0.50 0.00 0.00 28.75 30.52 1wrq h GLU 113 CO 0.51 0.97 0.27 0.45 -1.00 0.00 0.00 179.01 180.22 1wrq s SER 114 N -6.95 7.09 0.00 1.42 0.15 -1.26 -4.91 113.70 109.24 1wrq s SER 114 Ca -0.07 1.32 0.22 0.00 0.70 0.00 0.00 55.95 58.12 1wrq s SER 114 Cb 0.11 -2.47 1.04 0.00 -1.71 0.00 0.00 66.02 62.98 1wrq s SER 114 CO 0.84 -0.25 1.71 1.21 1.20 0.00 0.00 173.24 177.95 1wrq n GLU 115 N 4.30 0.18 0.13 5.44 0.00 -1.26 -2.64 120.64 126.79 1wrq n GLU 115 Ca 0.03 0.10 0.13 0.00 0.00 0.00 0.00 57.16 57.41 1wrq n GLU 115 Cb 0.50 -1.50 0.45 0.00 0.00 0.00 0.00 31.44 30.90 1wrq n GLU 115 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 1wrq h ALA 116 N 2.92 1.00 0.00 4.31 0.00 -1.96 -2.99 119.26 122.54 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 0.28 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.07 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 -2.30 0.07 0.00 0.00 -0.58 -1.08 -4.98 120.64 111.77 1wrq n GLU 117 Ca 0.04 0.19 0.00 0.00 -0.42 0.00 0.00 57.16 56.97 1wrq n GLU 117 Cb 0.33 -1.50 0.00 0.00 -0.57 0.00 0.00 31.44 29.70 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 0.19 0.33 3.83 0.62 0.00 -1.13 -4.78 105.19 104.24 1wrq n GLY 118 Ca 0.05 -0.87 -0.33 0.00 0.00 0.00 0.00 46.02 44.87 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 6.90 0.16 1.61 1.01 -1.26 -4.15 116.67 116.95 1wrq s ASP 119 Ca 0.00 1.49 0.04 0.00 0.71 0.00 0.00 52.55 54.78 1wrq s ASP 119 Cb 0.00 -2.45 -0.05 0.00 1.01 0.00 0.00 42.92 41.43 1wrq s ASP 119 CO 0.00 -0.23 -0.06 0.26 0.21 0.00 0.00 175.17 175.35 1wrq s TRP 120 N -1.98 1.26 -0.00 4.23 0.52 -0.28 -1.04 118.94 121.64 1wrq s TRP 120 Ca 0.56 -0.85 0.03 0.00 0.02 0.00 0.00 56.10 55.86 1wrq s TRP 120 Cb -0.11 -0.68 -0.01 0.00 -1.15 0.00 0.00 33.47 31.52 1wrq s TRP 120 CO 0.17 -0.01 -0.10 -1.50 0.02 0.00 0.00 176.95 175.53 1wrq s ILE 121 N -3.43 0.76 -0.05 2.03 2.07 0.21 -1.48 121.20 121.31 1wrq s ILE 121 Ca 0.19 -0.48 0.05 0.00 -1.41 0.00 0.00 60.65 59.00 1wrq s ILE 121 Cb 0.04 -0.65 -0.01 0.00 0.13 0.00 0.00 42.46 41.97 1wrq s ILE 121 CO 0.02 0.17 -0.21 0.00 -1.91 0.00 0.00 174.94 173.01 1wrq s ALA 122 N -0.32 1.85 -0.19 1.50 0.00 0.03 -1.10 121.76 123.53 1wrq s ALA 122 Ca 0.03 -0.87 0.01 0.00 0.00 0.00 0.00 51.96 51.13 1wrq s ALA 122 Cb -0.04 -0.60 0.02 0.00 0.00 0.00 0.00 23.12 22.50 1wrq s ALA 122 CO -0.00 0.34 -0.18 0.08 0.00 0.00 0.00 175.76 175.99 1wrq s VAL 123 N -0.03 2.16 -0.09 0.00 1.01 0.05 -1.56 120.40 121.95 1wrq s VAL 123 Ca -0.05 -0.93 0.05 0.00 0.00 0.00 0.00 61.98 61.05 1wrq s VAL 123 Cb -0.13 -1.93 -0.00 0.00 0.00 0.00 0.00 36.38 34.32 1wrq s VAL 123 CO 0.03 0.51 -0.24 -0.44 0.00 0.00 0.00 175.10 174.96 1wrq s SER 124 N 1.30 3.07 -0.03 3.32 0.01 -0.25 -0.95 113.70 120.16 1wrq s SER 124 Ca 0.05 -0.54 0.06 0.00 1.31 0.00 0.00 55.95 56.83 1wrq s SER 124 Cb -0.13 -1.21 -0.01 0.00 0.21 0.00 0.00 66.02 64.87 1wrq s SER 124 CO -0.12 0.19 -0.22 -0.76 0.41 0.00 0.00 173.24 172.74 1wrq s LEU 125 N 0.17 2.02 -0.16 2.44 1.43 0.13 -1.39 118.68 123.33 1wrq s LEU 125 Ca -0.14 -0.41 -0.11 0.00 -1.03 0.00 0.00 54.13 52.45 1wrq s LEU 125 Cb -0.17 -1.14 0.05 0.00 0.03 0.00 0.00 46.19 44.96 1wrq s LEU 125 CO 0.07 0.24 0.39 -0.47 0.23 0.00 0.00 176.35 176.82 1wrq s TYR 126 N -0.35 -0.52 -0.38 0.29 5.04 -0.73 -1.27 117.35 119.43 1wrq s TYR 126 Ca 0.04 1.17 0.00 0.00 -2.44 0.00 0.00 57.07 55.84 1wrq s TYR 126 Cb -0.10 0.21 0.00 0.00 0.35 0.00 0.00 41.96 42.42 1wrq s TYR 126 CO 0.00 -0.28 0.00 0.41 -1.34 0.00 0.00 175.55 174.34 1wrq n GLY 127 N 3.70 -0.88 3.25 8.97 0.00 -0.97 -1.03 105.19 118.23 1wrq n GLY 127 Ca -0.19 -0.14 -0.19 0.00 0.00 0.00 0.00 46.02 45.49 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 1.42 0.01 2.61 -4.23 -0.27 -1.17 115.64 110.02 1wrq s THR 128 Ca 0.00 -1.68 0.01 0.00 -1.18 0.00 0.00 61.69 58.84 1wrq s THR 128 Cb 0.00 -1.52 -0.01 0.00 1.34 0.00 0.00 72.50 72.31 1wrq s THR 128 CO 0.00 -0.34 -0.03 -0.51 -0.54 0.00 0.00 174.62 173.20 1wrq s ILE 129 N -1.90 0.22 -0.97 2.99 2.07 0.10 -0.85 121.20 122.86 1wrq s ILE 129 Ca 0.08 -0.47 0.00 0.00 -1.41 0.00 0.00 60.65 58.86 1wrq s ILE 129 Cb -0.06 -0.25 0.00 0.00 0.13 0.00 0.00 42.46 42.27 1wrq s ILE 129 CO 0.04 -0.16 0.00 0.61 -1.91 0.00 0.00 174.94 173.51 1wrq n GLY 130 N 2.40 -1.11 3.77 1.50 0.00 -0.77 -1.61 105.19 109.37 1wrq n GLY 130 Ca -0.17 -0.84 -0.31 0.00 0.00 0.00 0.00 46.02 44.70 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 2.18 -1.06 4.61 0.00 -0.57 -0.82 121.76 125.09 1wrq s ALA 131 Ca 0.00 0.12 -0.12 0.00 0.00 0.00 0.00 51.96 51.96 1wrq s ALA 131 Cb 0.00 -3.22 -0.07 0.00 0.00 0.00 0.00 23.12 19.82 1wrq s ALA 131 CO 0.00 -1.79 2.22 -2.30 0.00 0.00 0.00 175.76 173.88 1wrq n PRO 132 N -3.52 2.29 -3.50 0.00 -0.02 -1.26 -4.64 135.00 124.35 1wrq n PRO 132 Ca 0.08 -1.82 0.01 0.00 -2.02 0.00 0.00 63.50 59.75 1wrq n PRO 132 Cb 0.54 -2.73 -0.03 0.00 -0.02 0.00 0.00 33.50 31.25 1wrq n PRO 132 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 1wrq s ILE 133 N 3.60 -0.98 -0.08 4.25 1.01 -1.26 -5.12 121.20 122.61 1wrq s ILE 133 Ca 0.50 0.00 -0.40 0.00 0.00 0.00 0.00 60.65 60.75 1wrq s ILE 133 Cb 0.13 -1.00 -0.18 0.00 0.01 0.00 0.00 42.46 41.42 1wrq s ILE 133 CO -0.01 0.00 1.32 1.17 0.00 0.00 0.00 174.94 177.42 1wrq n LYS 134 N 5.43 0.49 0.00 2.79 3.00 -1.26 -1.52 118.16 127.10 1wrq n LYS 134 Ca -0.09 0.18 0.00 0.00 -0.00 0.00 0.00 58.31 58.40 1wrq n LYS 134 Cb 0.50 -1.75 0.00 0.00 0.00 0.00 0.00 35.03 33.78 1wrq n LYS 134 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 1wrq n GLY 135 N 2.53 2.97 3.10 3.14 0.00 -1.26 -4.93 105.19 110.74 1wrq n GLY 135 Ca 0.22 -0.60 -0.42 0.00 0.00 0.00 0.00 46.02 45.21 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 6.03 -3.65 0.99 4.77 -0.57 -4.81 117.00 119.76 1wrq n LEU 136 Ca 0.00 -4.05 -0.08 0.00 -0.03 0.00 0.00 56.01 51.86 1wrq n LEU 136 Cb 0.00 -1.70 -0.02 0.00 -2.33 0.00 0.00 43.42 39.37 1wrq n LEU 136 CO 0.00 0.69 0.56 -1.83 -1.33 0.00 0.00 177.39 175.48 1wrq s GLU 137 N 3.63 1.31 0.26 3.23 -1.05 -1.26 -1.51 118.70 123.31 1wrq s GLU 137 Ca 0.50 -0.63 -0.04 0.00 -0.15 0.00 0.00 54.97 54.65 1wrq s GLU 137 Cb 0.10 0.51 -0.02 0.00 -0.44 0.00 0.00 34.13 34.27 1wrq s GLU 137 CO -0.02 -0.59 0.32 -3.38 0.95 0.00 0.00 175.26 172.55 1wrq s HIS 138 N -3.56 0.98 0.74 4.83 -3.43 -0.63 -4.95 115.29 109.26 1wrq s HIS 138 Ca 0.07 -1.20 -0.13 0.00 -0.80 0.00 0.00 55.06 53.00 1wrq s HIS 138 Cb -0.03 -0.26 0.04 0.00 -1.43 0.00 0.00 32.58 30.91 1wrq s HIS 138 CO -0.03 -0.88 1.12 -1.21 -2.00 0.00 0.00 174.74 171.75 1wrq s GLU 139 N -3.80 2.32 0.02 -0.38 2.02 -1.26 -0.72 118.70 116.90 1wrq s GLU 139 Ca 0.33 1.38 -0.05 0.00 0.02 0.00 0.00 54.97 56.64 1wrq s GLU 139 Cb 0.03 -1.89 -0.01 0.00 0.10 0.00 0.00 34.13 32.36 1wrq s GLU 139 CO 0.15 -1.62 0.08 -0.08 0.02 0.00 0.00 175.26 173.81 1wrq s THR 140 N -2.53 0.10 -0.07 3.63 -1.32 -0.31 -4.65 115.64 110.48 1wrq s THR 140 Ca 0.66 -0.86 -0.16 0.00 -1.21 0.00 0.00 61.69 60.12 1wrq s THR 140 Cb -0.21 -0.50 0.03 0.00 -1.51 0.00 0.00 72.50 70.31 1wrq s THR 140 CO 0.49 -0.47 0.39 0.12 -2.21 0.00 0.00 174.62 172.93 1wrq s PHE 141 N -1.72 -0.34 -0.27 9.09 2.19 -1.26 -2.29 117.98 123.39 1wrq s PHE 141 Ca -0.13 0.68 -0.25 0.00 0.33 0.00 0.00 56.93 57.57 1wrq s PHE 141 Cb -0.07 0.15 0.07 0.00 -1.31 0.00 0.00 43.02 41.86 1wrq s PHE 141 CO -0.01 -0.34 0.72 0.20 1.83 0.00 0.00 175.22 177.62 1wrq s GLY 142 N -0.69 -0.54 -0.03 13.12 0.00 -0.40 -2.66 107.32 116.12 1wrq s GLY 142 Ca -0.08 2.04 0.01 0.00 0.00 0.00 0.00 44.72 46.70 1wrq s GLY 142 CO 0.03 1.77 -0.04 0.14 0.00 0.00 0.00 173.10 175.00 1wrq s VAL 143 N 0.41 0.47 -0.02 1.40 1.01 -1.26 0.19 120.40 122.61 1wrq s VAL 143 Ca -0.00 -0.14 0.04 0.00 0.00 0.00 0.00 61.98 61.88 1wrq s VAL 143 Cb -0.05 -0.48 -0.01 0.00 0.00 0.00 0.00 36.38 35.85 1wrq s VAL 143 CO 0.00 0.19 -0.13 -0.83 0.00 0.00 0.00 175.10 174.33 1wrq s GLY 144 N 0.59 0.66 0.01 4.51 0.00 -0.13 -3.96 107.32 109.00 1wrq s GLY 144 Ca -0.07 -0.54 0.05 0.00 0.00 0.00 0.00 44.72 44.15 1wrq s GLY 144 CO -0.00 -0.39 -0.15 -0.42 0.00 0.00 0.00 173.10 172.14 1wrq s ILE 145 N -0.18 1.17 0.09 0.90 1.01 -1.26 -0.77 121.20 122.17 1wrq s ILE 145 Ca 0.03 -0.80 -0.20 0.00 0.00 0.00 0.00 60.65 59.67 1wrq s ILE 145 Cb -0.07 -1.01 0.05 0.00 0.01 0.00 0.00 42.46 41.44 1wrq s ILE 145 CO -0.00 0.20 0.49 0.21 0.00 0.00 0.00 174.94 175.84 1wrq s ASN 146 N -0.70 -0.39 0.35 3.58 2.47 -0.26 -4.83 114.94 115.16 1wrq s ASN 146 Ca 0.04 -0.02 -0.18 0.00 0.42 0.00 0.00 52.86 53.13 1wrq s ASN 146 Cb -0.07 0.50 -0.10 0.00 -1.45 0.00 0.00 41.25 40.14 1wrq s ASN 146 CO 0.00 -0.81 0.82 -1.38 -3.72 0.00 0.00 177.10 172.02 1wrq s HIS 147 N -3.11 3.38 0.00 0.43 -3.43 -1.26 0.66 115.29 111.96 1wrq s HIS 147 Ca -0.02 1.39 0.00 0.00 -0.80 0.00 0.00 55.06 55.64 1wrq s HIS 147 Cb 0.00 -2.67 0.00 0.00 -1.43 0.00 0.00 32.58 28.48 1wrq s HIS 147 CO -0.07 0.04 0.00 1.51 -2.00 0.00 0.00 174.74 174.22