#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wrn s LEU 3 N 0.00 3.45 -0.22 -4.42 1.43 -1.26 -2.36 118.68 115.30 1wrn s LEU 3 Ca 0.00 1.70 -0.30 0.00 -1.03 0.00 0.00 54.13 54.50 1wrn s LEU 3 Cb 0.00 -3.50 -0.07 0.00 0.03 0.00 0.00 46.19 42.65 1wrn s LEU 3 CO 0.00 -1.91 2.17 1.57 0.23 0.00 0.00 176.35 178.42 1wrn n HIS 4 N 11.38 1.94 -0.16 0.29 -0.00 -0.66 -4.81 115.22 123.20 1wrn n HIS 4 Ca 0.28 -0.04 0.28 0.00 -0.00 0.00 0.00 57.72 58.24 1wrn n HIS 4 Cb 0.46 -2.68 0.55 0.00 -0.00 0.00 0.00 29.99 28.32 1wrn n HIS 4 CO 0.00 0.00 0.00 1.57 -0.00 0.00 0.00 176.34 177.91 1wrn h LYS 5 N 13.69 0.00 0.00 1.57 -0.00 -1.90 0.13 116.57 130.07 1wrn h LYS 5 Ca -0.39 0.00 0.00 0.00 -0.00 0.00 0.00 60.65 60.26 1wrn h LYS 5 Cb 1.26 0.00 0.00 0.00 -0.00 0.00 0.00 32.23 33.49 1wrn h LYS 5 CO 0.97 0.00 -0.95 0.39 -0.00 0.00 0.00 179.45 179.86 1wrn n GLU 6 N -3.43 0.34 -2.59 0.07 1.02 -1.26 -4.48 120.64 110.32 1wrn n GLU 6 Ca 0.20 0.03 -0.23 0.00 -0.02 0.00 0.00 57.16 57.14 1wrn n GLU 6 Cb 1.31 -1.64 0.00 0.00 -0.02 0.00 0.00 31.44 31.09 1wrn n GLU 6 CO 0.00 0.00 0.00 2.89 1.18 0.00 0.00 177.13 181.20 1wrn n ARG 7 N -2.10 2.84 -2.61 3.49 1.85 0.47 -5.01 116.66 115.59 1wrn n ARG 7 Ca 0.02 -4.24 -0.41 0.00 -1.00 0.00 0.00 57.85 52.21 1wrn n ARG 7 Cb 0.46 -2.01 -0.03 0.00 -1.05 0.00 0.00 32.46 29.82 1wrn n ARG 7 CO 0.00 0.00 0.00 1.03 -0.01 0.00 0.00 177.63 178.65 1wrn s ARG 8 N -3.41 3.51 0.36 2.89 0.52 -1.24 -4.31 118.95 117.28 1wrn s ARG 8 Ca 0.43 -1.03 0.16 0.00 -0.52 0.00 0.00 55.73 54.77 1wrn s ARG 8 Cb 0.40 -5.07 1.07 0.00 0.52 0.00 0.00 34.95 31.87 1wrn s ARG 8 CO -0.13 -2.14 1.71 0.97 0.02 0.00 0.00 175.30 175.73 1wrn h ILE 9 N 6.53 0.43 0.37 1.52 2.10 -1.93 -1.81 117.51 124.71 1wrn h ILE 9 Ca 0.10 -0.14 -0.02 0.00 1.08 0.00 0.00 64.86 65.88 1wrn h ILE 9 Cb 1.02 -0.01 0.00 0.00 -1.09 0.00 0.00 36.82 36.74 1wrn h ILE 9 CO 1.36 0.07 -0.18 1.23 -1.08 0.00 0.00 178.15 179.56 1wrn h GLY 10 N 0.40 -0.51 -0.36 8.18 0.00 -1.98 -2.65 103.07 106.14 1wrn h GLY 10 Ca 0.67 0.19 0.20 0.00 0.00 0.00 0.00 47.33 48.39 1wrn h GLY 10 CO -0.45 -0.19 0.12 -0.09 0.00 0.00 0.00 176.54 175.94 1wrn h ARG 11 N -0.55 0.17 0.62 4.80 2.43 -1.85 -2.24 114.38 117.75 1wrn h ARG 11 Ca -0.05 -0.01 -0.03 0.00 -0.81 0.00 0.00 59.98 59.08 1wrn h ARG 11 Cb 0.38 -0.04 0.01 0.00 -0.42 0.00 0.00 29.97 29.90 1wrn h ARG 11 CO 0.08 0.11 -0.30 -0.07 -1.51 0.00 0.00 179.97 178.29 1wrn h LEU 12 N 0.17 -0.70 -1.43 3.80 3.38 -1.40 -1.27 115.31 117.86 1wrn h LEU 12 Ca 0.47 0.01 0.22 0.00 0.09 0.00 0.00 57.88 58.67 1wrn h LEU 12 Cb 0.88 0.18 -0.08 0.00 0.09 0.00 0.00 40.66 41.74 1wrn h LEU 12 CO -0.64 -0.48 0.62 0.77 0.09 0.00 0.00 178.44 178.80 1wrn h SER 13 N -0.86 0.45 -0.11 -0.43 4.64 -1.05 0.15 113.55 116.34 1wrn h SER 13 Ca -0.08 0.06 -0.21 0.00 -0.47 0.00 0.00 61.79 61.08 1wrn h SER 13 Cb 0.65 -0.02 0.01 0.00 -0.31 0.00 0.00 62.40 62.72 1wrn h SER 13 CO 0.14 0.16 -0.74 0.58 -0.87 0.00 0.00 176.83 176.09 1wrn h VAL 14 N 0.44 1.30 -0.67 0.95 2.07 -1.17 -2.27 116.25 116.90 1wrn h VAL 14 Ca 0.51 -1.98 -0.06 0.00 0.82 0.00 0.00 66.70 65.99 1wrn h VAL 14 Cb 1.24 2.12 -0.03 0.00 -1.52 0.00 0.00 31.29 33.10 1wrn h VAL 14 CO -0.22 0.62 0.18 -0.07 0.02 0.00 0.00 177.57 178.10 1wrn h LEU 15 N 0.39 0.98 -0.01 2.57 3.38 0.04 -1.25 115.31 121.42 1wrn h LEU 15 Ca -0.06 -0.19 -0.00 0.00 0.09 0.00 0.00 57.88 57.72 1wrn h LEU 15 Cb 1.39 -0.26 -0.00 0.00 0.09 0.00 0.00 40.66 41.88 1wrn h LEU 15 CO 0.15 0.93 0.00 0.25 0.09 0.00 0.00 178.44 179.87 1wrn h LEU 16 N 1.00 0.01 -0.78 1.67 5.85 -1.05 -2.33 115.31 119.67 1wrn h LEU 16 Ca 0.21 -0.09 0.14 0.00 0.84 0.00 0.00 57.88 58.98 1wrn h LEU 16 Cb 0.33 -0.00 -0.09 0.00 0.37 0.00 0.00 40.66 41.26 1wrn h LEU 16 CO -0.00 0.10 0.36 0.25 -0.34 0.00 0.00 178.44 178.80 1wrn h LEU 17 N -0.08 0.39 -1.76 2.25 5.85 -0.89 -1.94 115.31 119.12 1wrn h LEU 17 Ca 0.00 0.10 0.00 0.00 0.84 0.00 0.00 57.88 58.82 1wrn h LEU 17 Cb 0.09 0.05 0.00 0.00 0.37 0.00 0.00 40.66 41.17 1wrn h LEU 17 CO -0.00 0.16 0.00 0.18 -0.34 0.00 0.00 178.44 178.44 1wrn n LEU 18 N -4.94 2.57 -4.63 2.25 4.77 -0.52 -4.91 117.00 111.60 1wrn n LEU 18 Ca 0.15 -1.26 -0.39 0.00 -0.03 0.00 0.00 56.01 54.48 1wrn n LEU 18 Cb 0.41 -0.30 -0.08 0.00 -2.33 0.00 0.00 43.42 41.12 1wrn n LEU 18 CO 0.20 0.63 0.19 0.20 -1.33 0.00 0.00 177.39 177.27 1wrn s ASN 19 N -1.08 6.40 0.45 -1.43 0.01 -0.73 -4.95 114.94 113.61 1wrn s ASN 19 Ca 0.33 0.48 0.30 0.00 -0.71 0.00 0.00 52.86 53.27 1wrn s ASN 19 Cb 0.17 -2.26 1.27 0.00 0.41 0.00 0.00 41.25 40.84 1wrn s ASN 19 CO 0.23 -0.23 1.90 1.05 -1.51 0.00 0.00 177.10 178.54 1wrn h GLU 20 N 7.92 0.00 -7.30 -0.60 -0.00 -1.91 -3.49 114.58 109.20 1wrn h GLU 20 Ca -0.31 0.00 -0.50 0.00 -0.00 0.00 0.00 59.36 58.55 1wrn h GLU 20 Cb 1.15 0.00 0.16 0.00 -0.00 0.00 0.00 28.75 30.06 1wrn h GLU 20 CO 0.70 0.00 0.26 0.00 -0.00 0.00 0.00 179.01 179.97 1wrn s ALA 21 N -3.56 1.70 -0.56 1.06 0.00 -1.26 -5.13 121.76 114.01 1wrn s ALA 21 Ca 0.02 0.27 -0.28 0.00 0.00 0.00 0.00 51.96 51.96 1wrn s ALA 21 Cb 0.09 -3.31 -0.30 0.00 0.00 0.00 0.00 23.12 19.60 1wrn s ALA 21 CO 0.48 -2.32 1.85 -0.85 0.00 0.00 0.00 175.76 174.92 1wrn n GLU 23 N -3.90 0.05 -3.12 0.00 -0.00 -1.26 -4.59 120.64 107.81 1wrn n GLU 23 Ca 0.09 -1.35 0.03 0.00 -0.00 0.00 0.00 57.16 55.93 1wrn n GLU 23 Cb 0.53 -3.23 -0.00 0.00 -0.00 0.00 0.00 31.44 28.74 1wrn n GLU 23 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.13 175.59 1wrn s SER 24 N 7.73 -1.23 -0.29 -1.84 1.04 -1.26 -5.14 113.70 112.71 1wrn s SER 24 Ca 0.75 -0.16 -0.24 0.00 0.48 0.00 0.00 55.95 56.77 1wrn s SER 24 Cb 0.04 1.68 0.00 0.00 0.10 0.00 0.00 66.02 67.85 1wrn s SER 24 CO 0.26 -0.19 0.83 -0.89 0.98 0.00 0.00 173.24 174.23 1wrn s THR 25 N 2.46 4.78 -0.14 2.02 2.01 -1.26 -4.90 115.64 120.61 1wrn s THR 25 Ca 0.16 1.36 0.16 0.00 0.31 0.00 0.00 61.69 63.67 1wrn s THR 25 Cb -0.05 -4.17 -0.04 0.00 0.01 0.00 0.00 72.50 68.25 1wrn s THR 25 CO -0.19 -0.22 1.12 0.06 -0.69 0.00 0.00 174.62 174.70 1wrn h GLN 26 N 7.98 0.00 0.00 4.92 3.07 -2.01 -3.24 115.11 125.84 1wrn h GLN 26 Ca -0.23 0.00 -0.01 0.00 0.09 0.00 0.00 58.65 58.49 1wrn h GLN 26 Cb 1.09 0.00 -0.00 0.00 0.08 0.00 0.00 27.48 28.65 1wrn h GLN 26 CO 0.90 0.38 -0.06 0.28 0.09 0.00 0.00 178.83 180.42 1wrn h VAL 27 N 0.00 0.99 0.44 1.86 2.07 -1.99 -2.11 116.25 117.50 1wrn h VAL 27 Ca -0.08 -0.19 -0.02 0.00 0.82 0.00 0.00 66.70 67.23 1wrn h VAL 27 Cb 1.47 1.10 0.00 0.00 -1.52 0.00 0.00 31.29 32.35 1wrn h VAL 27 CO 0.05 0.05 -0.21 -0.33 0.02 0.00 0.00 177.57 177.16 1wrn h GLU 28 N 0.00 -0.56 0.03 1.57 3.07 -1.98 -2.02 114.58 114.69 1wrn h GLU 28 Ca -0.00 0.04 0.02 0.00 -0.50 0.00 0.00 59.36 58.92 1wrn h GLU 28 Cb 0.10 0.13 -0.03 0.00 -0.84 0.00 0.00 28.75 28.11 1wrn h GLU 28 CO 0.01 -0.28 -0.17 1.05 -1.40 0.00 0.00 179.01 178.22 1wrn h GLU 29 N -0.80 -0.28 -0.95 2.33 4.11 -1.63 0.12 114.58 117.49 1wrn h GLU 29 Ca -0.06 0.02 0.21 0.00 0.07 0.00 0.00 59.36 59.60 1wrn h GLU 29 Cb 0.55 0.06 -0.08 0.00 0.50 0.00 0.00 28.75 29.78 1wrn h GLU 29 CO 0.10 -0.19 0.61 -0.07 0.07 0.00 0.00 179.01 179.54 1wrn h LEU 30 N -0.29 0.50 0.15 3.06 3.38 -1.39 0.13 115.31 120.84 1wrn h LEU 30 Ca 0.04 0.06 -0.29 0.00 0.09 0.00 0.00 57.88 57.78 1wrn h LEU 30 Cb 0.34 -0.03 0.01 0.00 0.09 0.00 0.00 40.66 41.07 1wrn h LEU 30 CO -0.14 0.18 -1.35 -0.33 0.09 0.00 0.00 178.44 176.90 1wrn h GLU 31 N 0.49 0.32 -0.73 1.13 5.08 -0.61 -0.84 114.58 119.41 1wrn h GLU 31 Ca 0.51 -0.55 0.08 0.00 -1.00 0.00 0.00 59.36 58.40 1wrn h GLU 31 Cb 1.15 0.20 -0.07 0.00 0.50 0.00 0.00 28.75 30.54 1wrn h GLU 31 CO -0.23 1.25 0.40 0.00 -1.00 0.00 0.00 179.01 179.42 1wrn h ARG 32 N 0.09 0.67 -6.74 2.33 2.47 0.67 -3.34 114.38 110.53 1wrn h ARG 32 Ca -0.18 -0.04 -0.49 0.00 -1.26 0.00 0.00 59.98 58.01 1wrn h ARG 32 Cb 2.02 -0.15 -0.02 0.00 -1.65 0.00 0.00 29.97 30.16 1wrn h ARG 32 CO 0.21 0.45 0.23 -0.51 0.56 0.00 0.00 179.97 180.91 1wrn s ASP 33 N -5.57 7.20 0.00 7.04 1.11 -0.11 -4.88 116.67 121.46 1wrn s ASP 33 Ca -0.13 1.64 0.00 0.00 0.18 0.00 0.00 52.55 54.24 1wrn s ASP 33 Cb 0.18 -2.50 0.00 0.00 1.07 0.00 0.00 42.92 41.66 1wrn s ASP 33 CO 0.77 -0.02 0.00 0.61 1.18 0.00 0.00 175.17 177.70 1wrn n GLY 34 N 0.63 0.00 3.73 0.21 0.00 -1.25 -4.72 105.19 103.79 1wrn n GLY 34 Ca -0.00 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.61 1wrn n GLY 34 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 1wrn s TRP 35 N -0.28 3.75 -0.27 1.61 0.52 -0.33 -4.82 118.94 119.12 1wrn s TRP 35 Ca 0.00 1.64 -0.17 0.00 0.02 0.00 0.00 56.10 57.58 1wrn s TRP 35 Cb 0.00 -2.96 -0.03 0.00 -1.15 0.00 0.00 33.47 29.33 1wrn s TRP 35 CO 0.00 0.20 0.49 0.15 0.02 0.00 0.00 176.95 177.81 1wrn s LYS 36 N 0.15 4.00 0.02 4.98 3.01 -0.92 -3.82 119.74 127.16 1wrn s LYS 36 Ca 0.44 0.21 0.08 0.00 -1.01 0.00 0.00 55.97 55.69 1wrn s LYS 36 Cb -0.22 -3.67 -0.03 0.00 -1.01 0.00 0.00 37.83 32.90 1wrn s LYS 36 CO 0.26 -0.37 -0.23 0.08 0.51 0.00 0.00 175.35 175.60 1wrn s VAL 37 N 2.28 2.35 -0.02 3.17 1.01 -1.26 -1.86 120.40 126.07 1wrn s VAL 37 Ca 0.20 -1.20 0.00 0.00 0.00 0.00 0.00 61.98 60.97 1wrn s VAL 37 Cb -0.16 -1.91 0.03 0.00 0.00 0.00 0.00 36.38 34.35 1wrn s VAL 37 CO 0.10 0.44 0.03 0.00 0.00 0.00 0.00 175.10 175.67 1wrn s LEU 39 N 1.01 2.28 0.00 0.00 1.43 -1.26 -1.37 118.68 120.77 1wrn s LEU 39 Ca -0.08 -0.69 -0.13 0.00 -1.03 0.00 0.00 54.13 52.19 1wrn s LEU 39 Cb -0.12 -1.17 0.05 0.00 0.03 0.00 0.00 46.19 44.97 1wrn s LEU 39 CO -0.03 0.18 0.67 0.61 0.23 0.00 0.00 176.35 178.01 1wrn n GLY 40 N 1.17 1.09 3.35 -3.19 0.00 -0.16 -4.98 105.19 102.48 1wrn n GLY 40 Ca -0.18 -1.18 -0.11 0.00 0.00 0.00 0.00 46.02 44.55 1wrn n GLY 40 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1wrn s LYS 41 N -2.06 0.48 -0.10 1.61 1.02 -1.26 -0.94 119.74 118.49 1wrn s LYS 41 Ca 0.14 0.82 -0.06 0.00 0.02 0.00 0.00 55.97 56.89 1wrn s LYS 41 Cb -0.04 0.08 0.04 0.00 -0.52 0.00 0.00 37.83 37.39 1wrn s LYS 41 CO 0.08 -0.13 0.24 0.54 -0.92 0.00 0.00 175.35 175.16 1wrn s VAL 42 N 1.14 -0.03 -0.10 3.17 0.11 -0.81 -5.01 120.40 118.87 1wrn s VAL 42 Ca -0.07 0.12 0.04 0.00 -2.93 0.00 0.00 61.98 59.13 1wrn s VAL 42 Cb -0.07 -0.37 -0.00 0.00 -1.53 0.00 0.00 36.38 34.41 1wrn s VAL 42 CO -0.10 0.05 -0.23 -0.83 -3.33 0.00 0.00 175.10 170.65 1wrn s GLY 43 N 1.01 1.35 -0.19 6.54 0.00 -1.26 -1.53 107.32 113.24 1wrn s GLY 43 Ca -0.07 -0.98 -0.34 0.00 0.00 0.00 0.00 44.72 43.33 1wrn s GLY 43 CO -0.07 -0.38 1.19 -0.45 0.00 0.00 0.00 173.10 173.40 1wrn s SER 44 N 0.24 -0.15 0.00 1.64 0.15 0.07 -4.98 113.70 110.66 1wrn s SER 44 Ca -0.15 0.02 0.19 0.00 0.70 0.00 0.00 55.95 56.71 1wrn s SER 44 Cb -0.17 0.15 0.56 0.00 -1.71 0.00 0.00 66.02 64.85 1wrn s SER 44 CO 0.08 -0.24 1.46 1.15 1.20 0.00 0.00 173.24 176.89 1wrn n MET 45 N -0.02 2.77 -4.05 5.44 0.00 -1.26 -1.90 117.12 118.10 1wrn n MET 45 Ca -0.00 -2.50 -0.32 0.00 0.00 0.00 0.00 57.70 54.88 1wrn n MET 45 Cb 0.58 -1.49 -0.15 0.00 0.00 0.00 0.00 33.22 32.16 1wrn n MET 45 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 175.97 175.46 1wrn s ASP 46 N -1.00 3.86 0.19 3.17 1.01 -1.26 0.11 116.67 122.76 1wrn s ASP 46 Ca 0.42 -1.10 -0.12 0.00 0.71 0.00 0.00 52.55 52.46 1wrn s ASP 46 Cb 0.22 -1.41 0.21 0.00 1.01 0.00 0.00 42.92 42.94 1wrn s ASP 46 CO 0.29 -0.15 1.75 0.00 0.21 0.00 0.00 175.17 177.27 1wrn h ALA 47 N 7.87 0.68 0.00 5.23 0.00 -1.93 -1.26 119.26 129.85 1wrn h ALA 47 Ca -0.26 0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.71 1wrn h ALA 47 Cb 1.08 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.90 1wrn h ALA 47 CO 0.49 -0.19 0.05 -2.39 0.00 0.00 0.00 179.25 177.21 1wrn n HIS 48 N -4.99 0.54 0.07 0.00 1.44 -1.26 -0.68 115.22 110.34 1wrn n HIS 48 Ca 0.06 0.28 -0.17 0.00 -2.01 0.00 0.00 57.72 55.88 1wrn n HIS 48 Cb 0.22 -0.91 -0.14 0.00 0.12 0.00 0.00 29.99 29.27 1wrn n HIS 48 CO 0.00 0.00 0.00 0.87 -2.81 0.00 0.00 176.34 174.40 1wrn h LYS 49 N 0.00 0.26 -0.10 -1.40 1.57 -1.65 -2.44 116.57 112.81 1wrn h LYS 49 Ca 0.00 -0.44 -0.02 0.00 -1.87 0.00 0.00 60.65 58.32 1wrn h LYS 49 Cb 0.10 0.16 -0.00 0.00 0.08 0.00 0.00 32.23 32.57 1wrn h LYS 49 CO 0.00 1.13 -0.02 0.28 -0.57 0.00 0.00 179.45 180.27 1wrn h VAL 50 N 0.07 1.28 0.35 0.50 2.07 -0.89 0.29 116.25 119.92 1wrn h VAL 50 Ca -0.24 -0.90 -0.00 0.00 0.82 0.00 0.00 66.70 66.37 1wrn h VAL 50 Cb 2.02 1.68 -0.02 0.00 -1.52 0.00 0.00 31.29 33.45 1wrn h VAL 50 CO 0.17 0.26 -0.29 0.40 0.02 0.00 0.00 177.57 178.12 1wrn h ILE 51 N -0.12 0.39 -0.55 4.57 2.04 -1.43 -1.08 117.51 121.33 1wrn h ILE 51 Ca 0.03 0.00 0.11 0.00 1.00 0.00 0.00 64.86 66.00 1wrn h ILE 51 Cb 0.41 0.39 -0.09 0.00 -0.74 0.00 0.00 36.82 36.78 1wrn h ILE 51 CO 0.01 0.00 0.01 0.00 0.00 0.00 0.00 178.15 178.16 1wrn h ALA 52 N -0.11 0.53 -0.68 1.87 0.00 -1.35 -0.12 119.26 119.41 1wrn h ALA 52 Ca -0.03 0.16 0.05 0.00 0.00 0.00 0.00 54.91 55.09 1wrn h ALA 52 Cb 0.58 0.28 -0.05 0.00 0.00 0.00 0.00 17.79 18.59 1wrn h ALA 52 CO -0.03 -0.38 0.40 0.00 0.00 0.00 0.00 179.25 179.24 1wrn h ALA 53 N 1.49 0.90 -0.23 0.00 0.00 -0.08 -1.28 119.26 120.06 1wrn h ALA 53 Ca 0.28 -0.00 -0.05 0.00 0.00 0.00 0.00 54.91 55.14 1wrn h ALA 53 Cb 0.43 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.05 1wrn h ALA 53 CO -0.46 0.12 -0.04 0.82 0.00 0.00 0.00 179.25 179.69 1wrn h ILE 54 N 0.76 1.28 -0.96 0.00 2.04 0.05 -2.31 117.51 118.35 1wrn h ILE 54 Ca 0.29 -1.01 0.00 0.00 1.00 0.00 0.00 64.86 65.15 1wrn h ILE 54 Cb 0.11 1.46 -0.05 0.00 -0.74 0.00 0.00 36.82 37.61 1wrn h ILE 54 CO -0.15 0.31 0.62 -0.08 0.00 0.00 0.00 178.15 178.85 1wrn h GLU 55 N 0.19 1.28 -0.23 2.37 4.81 -0.82 -1.06 114.58 121.11 1wrn h GLU 55 Ca 0.06 -0.09 -0.13 0.00 -0.13 0.00 0.00 59.36 59.07 1wrn h GLU 55 Cb 0.48 -0.28 -0.00 0.00 0.63 0.00 0.00 28.75 29.58 1wrn h GLU 55 CO 0.02 0.86 -0.36 1.15 -0.73 0.00 0.00 179.01 179.95 1wrn h THR 56 N 1.31 1.32 -0.64 0.32 2.02 -1.22 -1.85 112.91 114.16 1wrn h THR 56 Ca 0.35 -1.56 -0.02 0.00 0.77 0.00 0.00 66.41 65.94 1wrn h THR 56 Cb -0.12 1.76 -0.03 0.00 -1.74 0.00 0.00 68.15 68.02 1wrn h THR 56 CO -0.07 0.49 0.30 0.00 0.37 0.00 0.00 175.52 176.61 1wrn h ALA 57 N 0.64 0.83 -0.50 6.16 0.00 -1.29 -0.24 119.26 124.86 1wrn h ALA 57 Ca 0.02 -0.14 -0.07 0.00 0.00 0.00 0.00 54.91 54.72 1wrn h ALA 57 Cb 0.95 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 18.46 1wrn h ALA 57 CO 0.08 0.39 0.04 0.77 0.00 0.00 0.00 179.25 180.53 1wrn h SER 58 N 0.88 0.77 0.50 0.00 0.02 -1.13 -1.71 113.55 112.87 1wrn h SER 58 Ca 0.22 -0.17 -0.29 0.00 -0.84 0.00 0.00 61.79 60.71 1wrn h SER 58 Cb 0.12 -0.20 0.02 0.00 0.14 0.00 0.00 62.40 62.48 1wrn h SER 58 CO -0.03 0.81 -1.30 0.11 -1.14 0.00 0.00 176.83 175.28 1wrn h LYS 59 N 0.76 0.37 0.57 3.45 1.57 -1.13 -2.79 116.57 119.36 1wrn h LYS 59 Ca 0.15 -0.62 -0.03 0.00 -1.87 0.00 0.00 60.65 58.29 1wrn h LYS 59 Cb 0.41 0.23 0.01 0.00 0.08 0.00 0.00 32.23 32.95 1wrn h LYS 59 CO 0.01 1.29 -0.27 -0.22 -0.57 0.00 0.00 179.45 179.69 1wrn h LYS 60 N 0.11 -0.74 -7.27 3.15 3.64 -0.97 -3.41 116.57 111.09 1wrn h LYS 60 Ca -0.17 0.05 -0.42 0.00 -1.27 0.00 0.00 60.65 58.83 1wrn h LYS 60 Cb 2.02 0.17 0.19 0.00 -0.41 0.00 0.00 32.23 34.19 1wrn h LYS 60 CO 0.23 -0.49 0.08 -1.54 -2.27 0.00 0.00 179.45 175.45 1wrn s SER 61 N -3.48 1.08 -0.02 4.20 1.04 -0.65 -4.92 113.70 110.95 1wrn s SER 61 Ca -0.11 1.03 0.12 0.00 0.48 0.00 0.00 55.95 57.46 1wrn s SER 61 Cb 0.01 -1.55 0.36 0.00 0.10 0.00 0.00 66.02 64.94 1wrn s SER 61 CO 0.34 -4.07 1.28 0.61 0.98 0.00 0.00 173.24 172.37 1wrn n GLY 62 N -0.21 1.05 0.35 7.32 0.00 -1.26 -4.54 105.19 107.90 1wrn n GLY 62 Ca 0.08 -0.44 0.21 0.00 0.00 0.00 0.00 46.02 45.87 1wrn n GLY 62 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 1wrn h VAL 63 N 2.29 0.42 -4.09 1.61 2.07 -1.84 -3.42 116.25 113.29 1wrn h VAL 63 Ca 0.00 -0.15 -0.16 0.00 0.82 0.00 0.00 66.70 67.21 1wrn h VAL 63 Cb 0.63 -0.06 -0.16 0.00 -1.52 0.00 0.00 31.29 30.18 1wrn h VAL 63 CO 0.04 0.08 -0.69 0.27 0.02 0.00 0.00 177.57 177.29 1wrn s ILE 64 N -5.69 0.34 0.29 4.57 -4.36 -1.07 -4.91 121.20 110.37 1wrn s ILE 64 Ca -0.10 -1.70 -0.29 0.00 -0.26 0.00 0.00 60.65 58.30 1wrn s ILE 64 Cb 0.28 -1.36 -0.10 0.00 1.25 0.00 0.00 42.46 42.53 1wrn s ILE 64 CO 0.79 -0.88 1.26 -1.10 0.24 0.00 0.00 174.94 175.25 1wrn s GLN 65 N -3.49 4.43 0.24 0.37 -0.21 -1.26 -4.43 119.66 115.31 1wrn s GLN 65 Ca 0.05 2.09 0.12 0.00 0.02 0.00 0.00 55.36 57.63 1wrn s GLN 65 Cb 0.04 -3.12 0.14 0.00 1.00 0.00 0.00 33.01 31.07 1wrn s GLN 65 CO -0.07 -0.10 1.47 0.66 -2.12 0.00 0.00 175.29 175.13 1wrn h SER 66 N 3.86 0.00 -3.14 5.90 4.64 -1.94 -3.44 113.55 119.43 1wrn h SER 66 Ca -0.48 0.00 -0.64 0.00 -0.47 0.00 0.00 61.79 60.21 1wrn h SER 66 Cb 1.22 0.00 -0.08 0.00 -0.31 0.00 0.00 62.40 63.23 1wrn h SER 66 CO 0.68 0.69 -0.59 -1.61 -0.87 0.00 0.00 176.83 175.13 1wrn s GLU 67 N -3.13 2.97 0.00 4.77 8.01 -1.26 -5.01 118.70 125.05 1wrn s GLU 67 Ca 0.01 -0.65 0.00 0.00 0.01 0.00 0.00 54.97 54.34 1wrn s GLU 67 Cb 0.10 -2.78 0.00 0.00 -4.31 0.00 0.00 34.13 27.15 1wrn s GLU 67 CO 0.77 0.58 0.00 0.41 0.01 0.00 0.00 175.26 177.02 1wrn n GLY 68 N 0.47 -0.20 0.10 -1.39 0.00 -1.26 -4.88 105.19 98.02 1wrn n GLY 68 Ca -0.08 -1.59 -0.19 0.00 0.00 0.00 0.00 46.02 44.15 1wrn n GLY 68 CO 0.00 0.00 0.00 -1.82 0.00 0.00 0.00 173.32 171.50 1wrn h TYR 69 N 0.00 0.08 -0.41 1.61 3.20 -1.96 -3.40 116.97 116.10 1wrn h TYR 69 Ca 0.00 -0.06 0.04 0.00 3.14 0.00 0.00 58.73 61.85 1wrn h TYR 69 Cb 0.00 -0.00 -0.05 0.00 1.54 0.00 0.00 36.73 38.21 1wrn h TYR 69 CO 0.00 1.35 -0.22 -2.13 -1.64 0.00 0.00 178.16 175.51 1wrn n ARG 70 N -4.39 -0.16 0.14 1.82 0.63 -1.26 0.70 116.66 114.14 1wrn n ARG 70 Ca -0.24 0.61 -0.00 0.00 -0.92 0.00 0.00 57.85 57.31 1wrn n ARG 70 Cb 0.66 -0.91 0.19 0.00 0.45 0.00 0.00 32.46 32.85 1wrn n ARG 70 CO 0.00 0.00 0.00 0.93 -2.51 0.00 0.00 177.63 176.05 1wrn h GLU 71 N 0.00 0.00 -0.27 -0.14 5.08 -1.90 -1.93 114.58 115.42 1wrn h GLU 71 Ca 0.08 0.00 -0.10 0.00 -1.00 0.00 0.00 59.36 58.34 1wrn h GLU 71 Cb 0.18 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.43 1wrn h GLU 71 CO -0.39 0.59 -0.22 0.77 -1.00 0.00 0.00 179.01 178.76 1wrn h SER 72 N 0.00 0.66 -0.86 1.42 0.02 0.07 -1.64 113.55 113.22 1wrn h SER 72 Ca -0.01 -0.45 0.02 0.00 -0.84 0.00 0.00 61.79 60.51 1wrn h SER 72 Cb 1.09 -0.18 -0.05 0.00 0.14 0.00 0.00 62.40 63.40 1wrn h SER 72 CO 0.08 0.97 0.56 -0.74 -1.14 0.00 0.00 176.83 176.56 1wrn h HIS 73 N 0.35 1.05 -0.04 3.45 -0.00 -0.33 -0.23 115.15 119.39 1wrn h HIS 73 Ca 0.05 0.03 -0.00 0.00 -0.00 0.00 0.00 60.37 60.44 1wrn h HIS 73 Cb 0.77 -0.35 -0.00 0.00 -0.00 0.00 0.00 27.41 27.82 1wrn h HIS 73 CO 0.07 0.64 0.03 0.00 -0.00 0.00 0.00 177.93 178.66 1wrn h ALA 74 N 1.33 0.06 0.00 5.26 0.00 -1.15 -2.49 119.26 122.27 1wrn h ALA 74 Ca 0.33 -0.03 -0.06 0.00 0.00 0.00 0.00 54.91 55.15 1wrn h ALA 74 Cb -0.06 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.70 1wrn h ALA 74 CO -0.09 -0.43 -0.29 1.25 0.00 0.00 0.00 179.25 179.69 1wrn h LEU 75 N 0.02 0.00 -0.00 0.00 5.85 -0.95 -2.57 115.31 117.65 1wrn h LEU 75 Ca 0.02 0.00 -0.00 0.00 0.84 0.00 0.00 57.88 58.74 1wrn h LEU 75 Cb 0.04 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.07 1wrn h LEU 75 CO -0.00 0.29 -0.00 0.22 -0.34 0.00 0.00 178.44 178.61 1wrn h TYR 76 N 0.00 0.00 -0.12 1.25 3.20 -0.79 -2.02 116.97 118.50 1wrn h TYR 76 Ca -0.00 -0.00 -0.08 0.00 3.14 0.00 0.00 58.73 61.78 1wrn h TYR 76 Cb 0.54 -0.00 -0.01 0.00 1.54 0.00 0.00 36.73 38.80 1wrn h TYR 76 CO 0.00 0.42 -0.31 0.45 -1.64 0.00 0.00 178.16 177.08 1wrn h HIS 77 N -0.41 0.25 -0.42 -3.82 3.86 -1.42 -1.11 115.15 112.07 1wrn h HIS 77 Ca 0.00 -0.05 -0.10 0.00 -1.16 0.00 0.00 60.37 59.06 1wrn h HIS 77 Cb 0.41 -0.06 -0.02 0.00 1.06 0.00 0.00 27.41 28.81 1wrn h HIS 77 CO 0.07 0.51 -0.13 0.00 0.86 0.00 0.00 177.93 179.24 1wrn h ALA 78 N 1.49 0.99 -0.30 2.45 0.00 -1.43 -0.13 119.26 122.33 1wrn h ALA 78 Ca 0.03 -0.32 -0.13 0.00 0.00 0.00 0.00 54.91 54.49 1wrn h ALA 78 Cb 0.65 -0.17 -0.00 0.00 0.00 0.00 0.00 17.79 18.27 1wrn h ALA 78 CO 0.05 0.60 -0.31 1.15 0.00 0.00 0.00 179.25 180.74 1wrn h THR 79 N 0.69 1.30 -0.45 0.00 2.02 -1.12 -2.15 112.91 113.20 1wrn h THR 79 Ca 0.11 -1.48 0.07 0.00 0.77 0.00 0.00 66.41 65.88 1wrn h THR 79 Cb 0.61 1.57 -0.06 0.00 -1.74 0.00 0.00 68.15 68.52 1wrn h THR 79 CO 0.04 0.48 0.11 0.24 0.37 0.00 0.00 175.52 176.76 1wrn h MET 80 N 0.49 0.25 0.00 6.66 2.86 -0.71 0.95 114.93 125.42 1wrn h MET 80 Ca 0.05 -0.01 -0.05 0.00 -2.06 0.00 0.00 59.70 57.62 1wrn h MET 80 Cb 0.89 -0.06 -0.01 0.00 0.06 0.00 0.00 31.60 32.48 1wrn h MET 80 CO 0.08 0.16 -0.24 0.93 1.06 0.00 0.00 176.91 178.90 1wrn h GLU 81 N 0.25 0.00 0.06 1.72 5.08 -0.86 -2.27 114.58 118.57 1wrn h GLU 81 Ca 0.22 0.00 -0.25 0.00 -1.00 0.00 0.00 59.36 58.33 1wrn h GLU 81 Cb 0.27 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.52 1wrn h GLU 81 CO -0.27 0.24 -1.08 0.00 -1.00 0.00 0.00 179.01 176.90 1wrn h ALA 82 N 1.76 0.24 -0.02 3.43 0.00 -0.57 -3.18 119.26 120.92 1wrn h ALA 82 Ca -0.00 -0.79 -0.06 0.00 0.00 0.00 0.00 54.91 54.06 1wrn h ALA 82 Cb 0.51 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 1wrn h ALA 82 CO 0.03 0.88 -0.25 -0.07 0.00 0.00 0.00 179.25 179.84 1wrn h LEU 83 N 0.16 0.03 -0.93 0.00 3.38 -0.35 -2.50 115.31 115.10 1wrn h LEU 83 Ca -0.11 -0.01 0.09 0.00 0.09 0.00 0.00 57.88 57.95 1wrn h LEU 83 Cb 1.76 -0.01 -0.07 0.00 0.09 0.00 0.00 40.66 42.42 1wrn h LEU 83 CO 0.18 0.29 0.57 0.45 0.09 0.00 0.00 178.44 180.02 1wrn h HIS 84 N 0.03 1.04 -0.05 1.13 3.86 -1.40 0.28 115.15 120.05 1wrn h HIS 84 Ca 0.00 0.03 -0.14 0.00 -1.16 0.00 0.00 60.37 59.11 1wrn h HIS 84 Cb 0.46 -0.33 -0.01 0.00 1.06 0.00 0.00 27.41 28.59 1wrn h HIS 84 CO 0.00 0.46 -0.60 0.78 0.86 0.00 0.00 177.93 179.43 1wrn h GLY 85 N 0.96 0.18 0.70 2.45 0.00 -1.57 0.47 103.07 106.26 1wrn h GLY 85 Ca 0.44 -0.22 -0.10 0.00 0.00 0.00 0.00 47.33 47.45 1wrn h GLY 85 CO -0.23 0.20 -0.33 -2.08 0.00 0.00 0.00 176.54 174.10 1wrn h VAL 86 N 0.12 1.42 0.00 4.60 2.07 -1.03 -3.33 116.25 120.10 1wrn h VAL 86 Ca -0.01 -1.72 0.00 0.00 0.82 0.00 0.00 66.70 65.80 1wrn h VAL 86 Cb 1.09 2.30 0.00 0.00 -1.52 0.00 0.00 31.29 33.16 1wrn h VAL 86 CO 0.09 0.50 -0.70 0.71 0.02 0.00 0.00 177.57 178.18 1wrn h THR 87 N -0.13 0.00 -6.85 2.57 1.35 -0.46 -3.45 112.91 105.94 1wrn h THR 87 Ca -0.02 -0.75 -0.57 0.00 -0.55 0.00 0.00 66.41 64.53 1wrn h THR 87 Cb 0.97 1.34 -0.00 0.00 -1.73 0.00 0.00 68.15 68.73 1wrn h THR 87 CO 0.07 0.00 -1.02 0.54 -0.25 0.00 0.00 175.52 174.86 1wrn n ARG 88 N -2.44 -0.51 0.00 4.72 1.74 0.16 -3.63 116.66 116.71 1wrn n ARG 88 Ca 0.02 0.21 0.00 0.00 -0.77 0.00 0.00 57.85 57.31 1wrn n ARG 88 Cb 0.49 -2.62 0.00 0.00 -1.02 0.00 0.00 32.46 29.31 1wrn n ARG 88 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1wrn n GLY 89 N -2.00 3.21 2.98 -0.13 0.00 -1.26 -5.03 105.19 102.95 1wrn n GLY 89 Ca -0.14 -0.75 -0.31 0.00 0.00 0.00 0.00 46.02 44.82 1wrn n GLY 89 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1wrn s GLU 90 N 0.00 1.72 -1.00 1.61 0.41 -1.24 -5.02 118.70 115.19 1wrn s GLU 90 Ca 0.00 -1.23 -0.12 0.00 -0.41 0.00 0.00 54.97 53.21 1wrn s GLU 90 Cb 0.00 -2.73 -0.08 0.00 -1.78 0.00 0.00 34.13 29.54 1wrn s GLU 90 CO 0.00 -0.66 2.15 -0.12 -0.49 0.00 0.00 175.26 176.14 1wrn n MET 91 N 4.55 2.14 -4.03 1.61 1.56 -1.26 -4.78 117.12 116.92 1wrn n MET 91 Ca -0.10 -1.78 -0.13 0.00 -0.27 0.00 0.00 57.70 55.42 1wrn n MET 91 Cb 0.43 -2.73 -0.13 0.00 2.15 0.00 0.00 33.22 32.94 1wrn n MET 91 CO 0.00 0.00 0.00 -0.51 -0.73 0.00 0.00 175.97 174.73 1wrn s LEU 92 N 0.68 2.11 0.00 -0.89 1.43 -1.26 -4.97 118.68 115.78 1wrn s LEU 92 Ca 0.49 -0.27 0.00 0.00 -1.03 0.00 0.00 54.13 53.33 1wrn s LEU 92 Cb 0.13 -0.10 0.00 0.00 0.03 0.00 0.00 46.19 46.24 1wrn s LEU 92 CO 0.01 -0.09 0.00 0.18 0.23 0.00 0.00 176.35 176.68 1wrn n LEU 93 N 2.34 0.00 -0.33 1.79 4.77 -1.26 -4.74 117.00 119.58 1wrn n LEU 93 Ca -0.17 0.00 0.07 0.00 -0.03 0.00 0.00 56.01 55.88 1wrn n LEU 93 Cb 0.57 0.00 0.23 0.00 -2.33 0.00 0.00 43.42 41.89 1wrn n LEU 93 CO 0.23 0.00 1.17 1.23 -1.33 0.00 0.00 177.39 178.69 1wrn h GLY 94 N 0.00 1.52 1.02 -0.72 0.00 0.13 -0.56 103.07 104.46 1wrn h GLY 94 Ca 0.00 -0.34 0.00 0.00 0.00 0.00 0.00 47.33 46.99 1wrn h GLY 94 CO 0.00 0.06 0.00 -1.14 0.00 0.00 0.00 176.54 175.46 1wrn n SER 95 N -4.74 0.00 -1.23 0.19 3.41 -1.26 -1.03 113.62 108.96 1wrn n SER 95 Ca 0.18 -0.38 0.03 0.00 -0.26 0.00 0.00 58.87 58.44 1wrn n SER 95 Cb 0.39 -0.01 0.10 0.00 -0.26 0.00 0.00 64.21 64.43 1wrn n SER 95 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 1wrn n LEU 96 N -1.01 1.92 -4.12 1.04 4.77 -0.34 -4.99 117.00 114.26 1wrn n LEU 96 Ca 0.09 -2.97 -0.31 0.00 -0.03 0.00 0.00 56.01 52.80 1wrn n LEU 96 Cb 0.05 -0.21 -0.04 0.00 -2.33 0.00 0.00 43.42 40.89 1wrn n LEU 96 CO 0.07 0.98 -0.20 -0.11 -1.33 0.00 0.00 177.39 176.80 1wrn n LEU 97 N -0.28 -1.80 -3.96 2.23 7.94 -0.20 -4.97 117.00 115.96 1wrn n LEU 97 Ca 0.13 -1.06 -0.08 0.00 -1.11 0.00 0.00 56.01 53.89 1wrn n LEU 97 Cb 0.93 -2.06 -0.09 0.00 0.53 0.00 0.00 43.42 42.74 1wrn n LEU 97 CO -0.01 0.38 -0.23 0.00 -1.11 0.00 0.00 177.39 176.42 1wrn s ARG 98 N -6.84 0.69 0.08 1.96 1.70 -0.50 -4.41 118.95 111.64 1wrn s ARG 98 Ca 0.28 -1.01 -0.01 0.00 -0.47 0.00 0.00 55.73 54.52 1wrn s ARG 98 Cb -0.15 0.26 -0.04 0.00 -0.57 0.00 0.00 34.95 34.45 1wrn s ARG 98 CO 0.92 -0.18 0.01 -0.08 -1.08 0.00 0.00 175.30 174.90 1wrn s THR 99 N -3.58 0.18 0.07 4.99 -1.32 0.34 -2.22 115.64 114.09 1wrn s THR 99 Ca 0.03 -1.81 0.05 0.00 -1.21 0.00 0.00 61.69 58.75 1wrn s THR 99 Cb 0.05 -1.69 -0.03 0.00 -1.51 0.00 0.00 72.50 69.32 1wrn s THR 99 CO -0.09 -0.80 -0.14 0.68 -2.21 0.00 0.00 174.62 172.06 1wrn s VAL 100 N -3.96 1.12 -0.37 5.08 -7.23 -0.80 -1.72 120.40 112.53 1wrn s VAL 100 Ca 0.13 -1.31 0.02 0.00 -1.81 0.00 0.00 61.98 59.01 1wrn s VAL 100 Cb 0.08 -1.08 0.11 0.00 0.56 0.00 0.00 36.38 36.05 1wrn s VAL 100 CO -0.06 -0.22 0.12 -0.83 -0.31 0.00 0.00 175.10 173.80 1wrn s GLY 101 N -1.74 1.70 0.18 2.32 0.00 -0.69 -0.75 107.32 108.34 1wrn s GLY 101 Ca -0.02 -2.37 0.06 0.00 0.00 0.00 0.00 44.72 42.38 1wrn s GLY 101 CO 0.02 1.25 0.14 1.08 0.00 0.00 0.00 173.10 175.59 1wrn s LEU 102 N 0.89 3.78 0.06 0.66 1.43 -0.58 -1.35 118.68 123.57 1wrn s LEU 102 Ca 0.12 -0.17 0.09 0.00 -1.03 0.00 0.00 54.13 53.14 1wrn s LEU 102 Cb -0.20 -2.38 -0.03 0.00 0.03 0.00 0.00 46.19 43.61 1wrn s LEU 102 CO -0.11 0.05 -0.25 -0.60 0.23 0.00 0.00 176.35 175.67 1wrn s ARG 103 N -3.25 1.61 -0.05 1.70 3.52 0.79 -1.92 118.95 121.34 1wrn s ARG 103 Ca 0.31 -1.09 -0.08 0.00 -0.13 0.00 0.00 55.73 54.74 1wrn s ARG 103 Cb -0.10 -1.81 0.02 0.00 -1.56 0.00 0.00 34.95 31.50 1wrn s ARG 103 CO 0.23 0.46 0.20 -0.59 -0.81 0.00 0.00 175.30 174.79 1wrn s PHE 104 N -0.84 -0.15 0.03 5.12 -0.12 -0.12 -2.34 117.98 119.56 1wrn s PHE 104 Ca 0.11 0.35 0.07 0.00 -0.05 0.00 0.00 56.93 57.41 1wrn s PHE 104 Cb -0.10 0.05 -0.02 0.00 -0.63 0.00 0.00 43.02 42.31 1wrn s PHE 104 CO 0.02 -0.18 -0.22 0.00 -0.05 0.00 0.00 175.22 174.80 1wrn s ALA 105 N -0.39 1.84 -0.07 1.99 0.00 -0.49 -0.99 121.76 123.65 1wrn s ALA 105 Ca -0.05 -1.07 0.01 0.00 0.00 0.00 0.00 51.96 50.85 1wrn s ALA 105 Cb -0.03 -0.38 0.02 0.00 0.00 0.00 0.00 23.12 22.72 1wrn s ALA 105 CO 0.01 0.42 -0.07 0.08 0.00 0.00 0.00 175.76 176.20 1wrn s VAL 106 N -0.75 0.84 -0.03 0.00 1.01 -0.47 -0.71 120.40 120.29 1wrn s VAL 106 Ca 0.08 -0.26 0.04 0.00 0.00 0.00 0.00 61.98 61.84 1wrn s VAL 106 Cb -0.09 -0.83 -0.01 0.00 0.00 0.00 0.00 36.38 35.46 1wrn s VAL 106 CO 0.01 0.30 -0.16 -0.22 0.00 0.00 0.00 175.10 175.03 1wrn s LEU 107 N 1.08 1.94 -0.06 3.92 2.96 -0.28 -1.96 118.68 126.29 1wrn s LEU 107 Ca -0.08 -0.33 0.02 0.00 -0.22 0.00 0.00 54.13 53.53 1wrn s LEU 107 Cb -0.14 -0.91 0.01 0.00 0.50 0.00 0.00 46.19 45.65 1wrn s LEU 107 CO -0.01 0.17 -0.11 -0.60 -1.32 0.00 0.00 176.35 174.47 1wrn s ARG 108 N -0.09 1.56 0.00 1.98 3.52 -0.77 -0.90 118.95 124.24 1wrn s ARG 108 Ca -0.00 -0.38 0.00 0.00 -0.13 0.00 0.00 55.73 55.21 1wrn s ARG 108 Cb -0.10 -1.32 0.00 0.00 -1.56 0.00 0.00 34.95 31.98 1wrn s ARG 108 CO 0.01 0.03 0.00 0.41 -0.81 0.00 0.00 175.30 174.94 1wrn n GLY 109 N 3.76 -2.07 3.43 8.12 0.00 -0.80 -2.17 105.19 115.46 1wrn n GLY 109 Ca -0.23 -1.18 -0.44 0.00 0.00 0.00 0.00 46.02 44.17 1wrn n GLY 109 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1wrn s ASN 110 N -0.95 6.14 0.00 1.61 3.84 -1.26 -0.51 114.94 123.81 1wrn s ASN 110 Ca 0.00 -1.06 0.17 0.00 0.21 0.00 0.00 52.86 52.18 1wrn s ASN 110 Cb 0.00 -2.18 0.76 0.00 -0.55 0.00 0.00 41.25 39.28 1wrn s ASN 110 CO 0.00 -0.57 1.53 -0.81 -2.79 0.00 0.00 177.10 174.46 1wrn n PRO 111 N 5.27 1.42 -3.66 0.43 -0.04 -1.26 -4.90 135.00 132.26 1wrn n PRO 111 Ca -0.11 -0.64 -0.21 0.00 -0.04 0.00 0.00 63.50 62.50 1wrn n PRO 111 Cb 0.46 -1.31 -0.03 0.00 -0.04 0.00 0.00 33.50 32.57 1wrn n PRO 111 CO 0.00 0.00 0.00 0.71 -0.04 0.00 0.00 175.50 176.17 1wrn s TYR 112 N -1.85 2.79 -0.06 0.54 1.51 -1.26 -1.65 117.35 117.36 1wrn s TYR 112 Ca 0.27 -0.41 -0.26 0.00 -1.01 0.00 0.00 57.07 55.66 1wrn s TYR 112 Cb 0.14 -2.02 -0.21 0.00 -0.11 0.00 0.00 41.96 39.76 1wrn s TYR 112 CO 0.21 0.00 1.08 1.05 -1.11 0.00 0.00 175.55 176.79 1wrn h GLU 113 N 1.12 -0.03 -6.47 -0.62 9.09 -1.82 -3.43 114.58 112.42 1wrn h GLU 113 Ca -0.43 0.00 -0.53 0.00 0.05 0.00 0.00 59.36 58.45 1wrn h GLU 113 Cb 1.26 0.01 0.02 0.00 -1.65 0.00 0.00 28.75 28.39 1wrn h GLU 113 CO 0.58 0.59 0.92 0.45 0.05 0.00 0.00 179.01 181.59 1wrn s SER 114 N -5.80 6.66 0.00 3.06 0.15 -1.26 -4.86 113.70 111.65 1wrn s SER 114 Ca -0.16 2.43 0.18 0.00 0.70 0.00 0.00 55.95 59.10 1wrn s SER 114 Cb 0.00 -2.57 0.95 0.00 -1.71 0.00 0.00 66.02 62.69 1wrn s SER 114 CO 0.65 -0.82 1.51 -1.84 1.20 0.00 0.00 173.24 173.94 1wrn n GLU 115 N 5.10 0.35 0.06 5.44 0.00 -1.26 -2.66 120.64 127.67 1wrn n GLU 115 Ca 0.15 0.08 -0.05 0.00 0.00 0.00 0.00 57.16 57.34 1wrn n GLU 115 Cb 0.41 -1.50 -0.09 0.00 0.00 0.00 0.00 31.44 30.26 1wrn n GLU 115 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 1wrn h ALA 116 N 2.92 0.51 -0.40 -1.84 0.00 -1.96 -3.29 119.26 115.20 1wrn h ALA 116 Ca 0.00 -0.89 0.12 0.00 0.00 0.00 0.00 54.91 54.14 1wrn h ALA 116 Cb 0.12 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 17.88 1wrn h ALA 116 CO 0.00 1.14 0.43 0.93 0.00 0.00 0.00 179.25 181.74 1wrn h GLU 117 N 0.00 0.00 0.00 0.00 4.39 -1.91 -3.47 114.58 113.59 1wrn h GLU 117 Ca -0.06 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.64 1wrn h GLU 117 Cb 1.71 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 30.36 1wrn h GLU 117 CO 0.10 0.00 0.00 0.41 -1.16 0.00 0.00 179.01 178.36 1wrn n GLY 118 N -1.49 -0.62 3.81 -3.84 0.00 -1.24 -4.85 105.19 96.96 1wrn n GLY 118 Ca 0.07 -1.13 -0.37 0.00 0.00 0.00 0.00 46.02 44.59 1wrn n GLY 118 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1wrn s ASP 119 N -4.00 7.08 0.23 1.61 1.11 -1.26 -4.10 116.67 117.34 1wrn s ASP 119 Ca 0.00 1.38 0.05 0.00 0.18 0.00 0.00 52.55 54.16 1wrn s ASP 119 Cb 0.00 -2.40 -0.05 0.00 1.07 0.00 0.00 42.92 41.54 1wrn s ASP 119 CO 0.00 0.12 -0.06 0.26 1.18 0.00 0.00 175.17 176.68 1wrn s TRP 120 N -1.36 1.66 0.00 4.23 0.52 0.33 -1.17 118.94 123.15 1wrn s TRP 120 Ca 0.38 -0.78 0.01 0.00 0.02 0.00 0.00 56.10 55.74 1wrn s TRP 120 Cb -0.18 -0.91 -0.01 0.00 -1.15 0.00 0.00 33.47 31.22 1wrn s TRP 120 CO 0.21 0.14 -0.04 -1.50 0.02 0.00 0.00 176.95 175.77 1wrn s ILE 121 N -3.21 0.34 -0.07 2.03 2.07 0.12 -1.90 121.20 120.58 1wrn s ILE 121 Ca 0.26 -0.30 0.03 0.00 -1.41 0.00 0.00 60.65 59.23 1wrn s ILE 121 Cb 0.04 -0.31 0.01 0.00 0.13 0.00 0.00 42.46 42.32 1wrn s ILE 121 CO 0.08 0.02 -0.16 0.00 -1.91 0.00 0.00 174.94 172.97 1wrn s ALA 122 N -0.28 1.54 -0.17 1.50 0.00 -0.08 -1.01 121.76 123.26 1wrn s ALA 122 Ca -0.00 -0.61 -0.02 0.00 0.00 0.00 0.00 51.96 51.33 1wrn s ALA 122 Cb -0.03 -0.61 -0.01 0.00 0.00 0.00 0.00 23.12 22.46 1wrn s ALA 122 CO -0.00 0.19 -0.08 0.08 0.00 0.00 0.00 175.76 175.95 1wrn s VAL 123 N 0.46 3.33 -0.06 0.00 1.01 0.29 -1.12 120.40 124.31 1wrn s VAL 123 Ca -0.14 -0.54 0.03 0.00 0.00 0.00 0.00 61.98 61.34 1wrn s VAL 123 Cb -0.15 -2.46 0.00 0.00 0.00 0.00 0.00 36.38 33.77 1wrn s VAL 123 CO 0.05 0.48 -0.16 -0.44 0.00 0.00 0.00 175.10 175.03 1wrn s SER 124 N 0.76 2.15 0.00 3.32 0.01 0.12 -0.23 113.70 119.82 1wrn s SER 124 Ca -0.03 -0.36 0.07 0.00 1.31 0.00 0.00 55.95 56.93 1wrn s SER 124 Cb -0.15 -0.83 -0.02 0.00 0.21 0.00 0.00 66.02 65.23 1wrn s SER 124 CO 0.02 0.10 -0.21 -0.76 0.41 0.00 0.00 173.24 172.80 1wrn s LEU 125 N 0.35 2.08 -0.20 2.44 1.43 0.18 -1.39 118.68 123.56 1wrn s LEU 125 Ca -0.11 -0.43 -0.18 0.00 -1.03 0.00 0.00 54.13 52.39 1wrn s LEU 125 Cb -0.14 -1.07 0.05 0.00 0.03 0.00 0.00 46.19 45.06 1wrn s LEU 125 CO 0.04 0.24 0.53 -0.47 0.23 0.00 0.00 176.35 176.92 1wrn s TYR 126 N -0.58 -0.60 -1.51 0.29 5.04 -0.99 -1.41 117.35 117.59 1wrn s TYR 126 Ca 0.08 1.44 0.00 0.00 -2.44 0.00 0.00 57.07 56.15 1wrn s TYR 126 Cb -0.08 0.22 0.00 0.00 0.35 0.00 0.00 41.96 42.44 1wrn s TYR 126 CO -0.00 -0.29 0.00 0.41 -1.34 0.00 0.00 175.55 174.33 1wrn n GLY 127 N 2.93 -0.69 3.53 8.97 0.00 -1.02 -0.15 105.19 118.76 1wrn n GLY 127 Ca -0.14 -0.39 -0.25 0.00 0.00 0.00 0.00 46.02 45.24 1wrn n GLY 127 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1wrn s THR 128 N -4.00 2.12 -0.09 2.61 -4.23 -0.46 -1.98 115.64 109.60 1wrn s THR 128 Ca 0.00 -2.18 -0.08 0.00 -1.18 0.00 0.00 61.69 58.25 1wrn s THR 128 Cb 0.00 -2.63 0.03 0.00 1.34 0.00 0.00 72.50 71.24 1wrn s THR 128 CO 0.00 -0.21 0.24 -0.51 -0.54 0.00 0.00 174.62 173.61 1wrn s ILE 129 N -2.69 -0.01 -2.14 2.99 2.07 -0.47 -1.70 121.20 119.25 1wrn s ILE 129 Ca 0.32 0.03 0.00 0.00 -1.41 0.00 0.00 60.65 59.59 1wrn s ILE 129 Cb 0.03 -0.35 0.00 0.00 0.13 0.00 0.00 42.46 42.27 1wrn s ILE 129 CO 0.16 0.01 0.00 0.61 -1.91 0.00 0.00 174.94 173.81 1wrn n GLY 130 N 3.19 -1.28 3.71 1.50 0.00 -0.70 -1.50 105.19 110.11 1wrn n GLY 130 Ca -0.15 -0.98 -0.32 0.00 0.00 0.00 0.00 46.02 44.57 1wrn n GLY 130 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wrn s ALA 131 N -1.00 1.83 0.64 4.61 0.00 -0.38 -0.50 121.76 126.96 1wrn s ALA 131 Ca 0.00 0.59 0.31 0.00 0.00 0.00 0.00 51.96 52.86 1wrn s ALA 131 Cb 0.00 -3.41 1.70 0.00 0.00 0.00 0.00 23.12 21.40 1wrn s ALA 131 CO 0.00 -2.28 1.99 -1.35 0.00 0.00 0.00 175.76 174.12 1wrn h PRO 132 N -1.27 0.00 -6.03 0.00 0.11 -1.89 -3.41 132.00 119.51 1wrn h PRO 132 Ca -0.44 0.00 -0.57 0.00 0.11 0.00 0.00 66.00 65.10 1wrn h PRO 132 Cb 1.27 0.00 -0.06 0.00 0.11 0.00 0.00 31.00 32.32 1wrn h PRO 132 CO 0.46 0.00 0.24 0.42 -0.21 0.00 0.00 178.00 178.91 1wrn s ILE 133 N -4.27 4.96 0.03 4.15 1.01 -1.26 -5.00 121.20 120.81 1wrn s ILE 133 Ca -0.04 1.58 -0.06 0.00 0.00 0.00 0.00 60.65 62.14 1wrn s ILE 133 Cb 0.11 -4.11 -0.01 0.00 0.01 0.00 0.00 42.46 38.46 1wrn s ILE 133 CO 0.37 0.15 0.35 2.29 0.00 0.00 0.00 174.94 178.10 1wrn n LYS 134 N 4.42 -0.08 0.07 2.79 -0.00 -1.26 -2.63 118.16 121.48 1wrn n LYS 134 Ca 0.02 0.34 0.13 0.00 -0.00 0.00 0.00 58.31 58.80 1wrn n LYS 134 Cb 0.50 -0.51 0.35 0.00 -0.00 0.00 0.00 35.03 35.38 1wrn n LYS 134 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 1wrn n GLY 135 N -1.04 -1.57 3.50 2.58 0.00 -1.26 -4.67 105.19 102.72 1wrn n GLY 135 Ca 0.00 -0.12 -0.43 0.00 0.00 0.00 0.00 46.02 45.47 1wrn n GLY 135 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1wrn s LEU 136 N -4.17 4.54 0.12 0.99 1.43 -1.08 -4.92 118.68 115.59 1wrn s LEU 136 Ca 0.10 -2.24 -0.26 0.00 -1.03 0.00 0.00 54.13 50.70 1wrn s LEU 136 Cb 0.14 -2.46 0.07 0.00 0.03 0.00 0.00 46.19 43.97 1wrn s LEU 136 CO 0.63 -1.09 1.01 -1.83 0.23 0.00 0.00 176.35 175.31 1wrn s GLU 137 N 3.10 1.05 0.23 1.70 -1.05 -1.26 -1.25 118.70 121.22 1wrn s GLU 137 Ca 0.41 -0.58 -0.03 0.00 -0.15 0.00 0.00 54.97 54.63 1wrn s GLU 137 Cb -0.02 0.36 -0.03 0.00 -0.44 0.00 0.00 34.13 34.00 1wrn s GLU 137 CO -0.04 -0.48 0.24 -3.38 0.95 0.00 0.00 175.26 172.54 1wrn s HIS 138 N -3.14 1.05 0.82 4.83 -3.43 -0.56 -4.96 115.29 109.90 1wrn s HIS 138 Ca 0.12 -1.27 -0.10 0.00 -0.80 0.00 0.00 55.06 53.01 1wrn s HIS 138 Cb -0.00 -0.39 0.09 0.00 -1.43 0.00 0.00 32.58 30.84 1wrn s HIS 138 CO 0.01 -0.77 1.11 -1.21 -2.00 0.00 0.00 174.74 171.88 1wrn s GLU 139 N -3.99 1.85 -0.05 -0.38 2.02 -1.26 -1.36 118.70 115.53 1wrn s GLU 139 Ca 0.35 1.30 -0.19 0.00 0.02 0.00 0.00 54.97 56.45 1wrn s GLU 139 Cb 0.05 -1.84 0.04 0.00 0.10 0.00 0.00 34.13 32.47 1wrn s GLU 139 CO 0.13 -1.97 0.42 -0.08 0.02 0.00 0.00 175.26 173.78 1wrn s THR 140 N -2.81 0.03 0.03 3.63 -1.32 -0.84 -4.69 115.64 109.67 1wrn s THR 140 Ca 0.63 -0.29 -0.04 0.00 -1.21 0.00 0.00 61.69 60.78 1wrn s THR 140 Cb -0.19 -0.70 -0.02 0.00 -1.51 0.00 0.00 72.50 70.08 1wrn s THR 140 CO 0.57 -0.16 0.06 0.12 -2.21 0.00 0.00 174.62 172.99 1wrn s PHE 141 N -1.04 0.24 -0.24 9.09 5.36 -1.26 -2.45 117.98 127.68 1wrn s PHE 141 Ca -0.11 -0.55 -0.26 0.00 -0.96 0.00 0.00 56.93 55.05 1wrn s PHE 141 Cb -0.04 -0.18 0.10 0.00 -0.34 0.00 0.00 43.02 42.57 1wrn s PHE 141 CO 0.05 -0.32 0.92 0.20 -1.46 0.00 0.00 175.22 174.61 1wrn s GLY 142 N -2.02 -0.30 -0.07 13.12 0.00 -0.50 -2.60 107.32 114.96 1wrn s GLY 142 Ca -0.07 2.31 -0.03 0.00 0.00 0.00 0.00 44.72 46.94 1wrn s GLY 142 CO -0.04 1.64 0.13 0.14 0.00 0.00 0.00 173.10 174.97 1wrn s VAL 143 N -0.02 -0.12 -0.07 1.40 1.01 -1.26 0.48 120.40 121.82 1wrn s VAL 143 Ca 0.01 0.25 0.04 0.00 0.00 0.00 0.00 61.98 62.28 1wrn s VAL 143 Cb -0.04 -0.24 0.00 0.00 0.00 0.00 0.00 36.38 36.11 1wrn s VAL 143 CO -0.02 0.11 -0.20 -0.83 0.00 0.00 0.00 175.10 174.16 1wrn s GLY 144 N 1.58 1.11 -0.02 4.51 0.00 0.68 -4.21 107.32 110.95 1wrn s GLY 144 Ca -0.04 -0.79 0.08 0.00 0.00 0.00 0.00 44.72 43.96 1wrn s GLY 144 CO -0.05 -0.29 -0.25 -0.42 0.00 0.00 0.00 173.10 172.09 1wrn s ILE 145 N 0.26 1.97 0.06 0.90 1.01 -1.26 -0.55 121.20 123.59 1wrn s ILE 145 Ca -0.12 -1.07 -0.18 0.00 0.00 0.00 0.00 60.65 59.28 1wrn s ILE 145 Cb -0.15 -1.64 0.04 0.00 0.01 0.00 0.00 42.46 40.72 1wrn s ILE 145 CO 0.05 0.56 0.42 0.21 0.00 0.00 0.00 174.94 176.18 1wrn s ASN 146 N -0.58 -0.30 0.17 3.58 2.47 -0.18 -4.88 114.94 115.23 1wrn s ASN 146 Ca 0.09 -0.03 -0.23 0.00 0.42 0.00 0.00 52.86 53.12 1wrn s ASN 146 Cb -0.10 0.44 -0.08 0.00 -1.45 0.00 0.00 41.25 40.06 1wrn s ASN 146 CO -0.01 -0.70 0.74 -1.38 -3.72 0.00 0.00 177.10 172.04 1wrn s HIS 147 N -2.66 3.83 0.00 0.43 -3.43 -1.26 0.16 115.29 112.36 1wrn s HIS 147 Ca -0.04 1.54 0.00 0.00 -0.80 0.00 0.00 55.06 55.76 1wrn s HIS 147 Cb -0.00 -2.70 0.00 0.00 -1.43 0.00 0.00 32.58 28.44 1wrn s HIS 147 CO -0.04 0.48 0.28 1.51 -2.00 0.00 0.00 174.74 174.97