#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xfs s ASP 7 N 0.00 5.36 0.62 9.51 -1.08 -1.26 -4.96 116.67 124.86 1xfs s ASP 7 Ca 0.00 -1.39 0.42 0.00 -0.52 0.00 0.00 52.55 51.06 1xfs s ASP 7 Cb 0.00 -1.88 2.22 0.00 -1.46 0.00 0.00 42.92 41.80 1xfs s ASP 7 CO 0.00 -0.41 2.27 0.00 0.52 0.00 0.00 175.17 177.55 1xfs h ALA 8 N 8.23 1.00 0.00 3.66 0.00 -2.04 0.36 119.26 130.46 1xfs h ALA 8 Ca -0.21 0.00 -0.17 0.00 0.00 0.00 0.00 54.91 54.53 1xfs h ALA 8 Cb 1.07 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.84 1xfs h ALA 8 CO 0.65 0.00 -0.98 0.93 0.00 0.00 0.00 179.25 179.85 1xfs h GLU 9 N 0.00 0.00 0.00 0.00 4.39 -2.00 -3.40 114.58 113.58 1xfs h GLU 9 Ca 0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 1xfs h GLU 9 Cb 0.06 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.71 1xfs h GLU 9 CO 0.00 0.57 -0.48 1.28 -1.16 0.00 0.00 179.01 179.22 1xfs n LEU 10 N -3.15 0.00 -4.52 1.33 4.77 -0.76 -4.03 117.00 110.64 1xfs n LEU 10 Ca -0.03 -0.24 -0.29 0.00 -0.03 0.00 0.00 56.01 55.41 1xfs n LEU 10 Cb 0.85 0.00 -0.11 0.00 -2.33 0.00 0.00 43.42 41.83 1xfs n LEU 10 CO 0.43 0.00 -0.46 -1.81 -1.33 0.00 0.00 177.39 174.22 1xfs s ASP 11 N -1.44 4.08 0.42 -1.43 1.01 0.12 -1.52 116.67 117.91 1xfs s ASP 11 Ca 0.00 -0.50 0.04 0.00 0.71 0.00 0.00 52.55 52.80 1xfs s ASP 11 Cb 0.00 -0.65 -0.05 0.00 1.01 0.00 0.00 42.92 43.23 1xfs s ASP 11 CO 0.00 0.18 0.03 -0.76 0.21 0.00 0.00 175.17 174.83 1xfs s LEU 12 N -2.19 2.44 0.00 1.23 1.43 -0.61 -4.67 118.68 116.30 1xfs s LEU 12 Ca 0.19 -1.50 0.00 0.00 -1.03 0.00 0.00 54.13 51.80 1xfs s LEU 12 Cb -0.11 -0.64 0.00 0.00 0.03 0.00 0.00 46.19 45.48 1xfs s LEU 12 CO 0.12 -0.67 0.00 -0.11 0.23 0.00 0.00 176.35 175.92 1xfs n LEU 14 N -0.99 0.00 -4.23 1.79 7.94 0.67 -0.43 117.00 121.75 1xfs n LEU 14 Ca -0.09 0.00 -0.31 0.00 -1.11 0.00 0.00 56.01 54.50 1xfs n LEU 14 Cb 0.67 0.00 -0.17 0.00 0.53 0.00 0.00 43.42 44.45 1xfs n LEU 14 CO 0.43 0.00 -0.56 -0.75 -1.11 0.00 0.00 177.39 175.40 1xfs s LYS 15 N 0.00 2.70 0.04 1.96 2.20 -1.26 -0.33 119.74 125.05 1xfs s LYS 15 Ca 0.00 -0.86 -0.03 0.00 -0.36 0.00 0.00 55.97 54.72 1xfs s LYS 15 Cb 0.00 -2.16 -0.03 0.00 -1.51 0.00 0.00 37.83 34.13 1xfs s LYS 15 CO 0.00 0.27 0.02 1.03 -0.36 0.00 0.00 175.35 176.32 1xfs s ARG 16 N 0.10 0.57 -0.20 4.03 1.81 0.78 -5.01 118.95 121.04 1xfs s ARG 16 Ca -0.11 -0.96 -0.01 0.00 -1.72 0.00 0.00 55.73 52.93 1xfs s ARG 16 Cb -0.16 0.21 0.00 0.00 -0.45 0.00 0.00 34.95 34.56 1xfs s ARG 16 CO 0.06 -0.12 -0.12 -1.21 -0.68 0.00 0.00 175.30 173.22 1xfs s GLU 17 N -3.12 3.19 -0.11 3.54 0.41 -1.26 -0.07 118.70 121.28 1xfs s GLU 17 Ca -0.01 -0.73 -0.01 0.00 -0.41 0.00 0.00 54.97 53.82 1xfs s GLU 17 Cb 0.02 -2.78 -0.03 0.00 -1.78 0.00 0.00 34.13 29.57 1xfs s GLU 17 CO -0.07 -0.18 -0.07 -0.51 -0.49 0.00 0.00 175.26 173.95 1xfs s LEU 18 N 1.32 3.12 -1.03 1.80 1.02 -0.20 -4.98 118.68 119.73 1xfs s LEU 18 Ca 0.04 -0.12 -0.07 0.00 0.02 0.00 0.00 54.13 54.01 1xfs s LEU 18 Cb -0.14 -1.71 -0.05 0.00 0.02 0.00 0.00 46.19 44.31 1xfs s LEU 18 CO -0.07 0.25 2.93 0.00 0.02 0.00 0.00 176.35 179.48 1xfs n ALA 19 N 2.96 6.96 -3.05 4.21 0.00 -1.26 -0.54 120.51 129.79 1xfs n ALA 19 Ca -0.18 -3.24 -0.12 0.00 0.00 0.00 0.00 53.44 49.90 1xfs n ALA 19 Cb 0.53 -2.82 -0.12 0.00 0.00 0.00 0.00 19.45 17.05 1xfs n ALA 19 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 1xfs s VAL 20 N 0.40 0.04 0.66 0.00 1.01 -1.26 -4.90 120.40 116.35 1xfs s VAL 20 Ca 0.64 -0.31 -0.17 0.00 0.00 0.00 0.00 61.98 62.14 1xfs s VAL 20 Cb 0.24 -0.29 0.00 0.00 0.00 0.00 0.00 36.38 36.33 1xfs s VAL 20 CO -0.08 -0.17 1.21 -2.16 0.00 0.00 0.00 175.10 173.90 1xfs s PRO 21 N -0.55 2.58 0.41 2.72 0.04 -1.26 -2.14 135.00 136.80 1xfs s PRO 21 Ca -0.06 1.78 0.07 0.00 0.04 0.00 0.00 61.00 62.83 1xfs s PRO 21 Cb -0.04 -1.88 0.85 0.00 0.04 0.00 0.00 34.50 33.47 1xfs s PRO 21 CO 0.01 -1.50 2.06 -0.24 0.04 0.00 0.00 177.00 177.36 1xfs h VAL 22 N 0.30 1.10 -0.78 -0.36 3.04 -1.95 -2.25 116.25 115.34 1xfs h VAL 22 Ca -0.49 -0.19 -0.04 0.00 -1.01 0.00 0.00 66.70 64.96 1xfs h VAL 22 Cb 1.30 0.49 -0.03 0.00 -2.01 0.00 0.00 31.29 31.03 1xfs h VAL 22 CO 0.53 0.10 0.32 -0.55 -1.01 0.00 0.00 177.57 176.96 1xfs h ASN 23 N 0.57 1.08 -0.25 3.17 -1.07 -1.94 -0.69 115.58 116.44 1xfs h ASN 23 Ca 0.16 -0.17 -0.14 0.00 0.07 0.00 0.00 56.30 56.22 1xfs h ASN 23 Cb -0.05 -0.28 -0.00 0.00 -2.07 0.00 0.00 38.32 35.92 1xfs h ASN 23 CO -0.03 0.95 -0.40 -0.07 0.07 0.00 0.00 177.43 177.94 1xfs h LEU 24 N 1.13 0.79 -0.71 6.14 3.38 -1.80 -2.63 115.31 121.61 1xfs h LEU 24 Ca 0.26 -0.52 0.01 0.00 0.09 0.00 0.00 57.88 57.72 1xfs h LEU 24 Cb 0.21 -0.23 -0.04 0.00 0.09 0.00 0.00 40.66 40.69 1xfs h LEU 24 CO -0.02 1.16 0.47 0.58 0.09 0.00 0.00 178.44 180.72 1xfs h VAL 25 N 0.45 1.17 -0.83 1.22 2.07 -1.24 -1.24 116.25 117.85 1xfs h VAL 25 Ca 0.02 -0.33 0.02 0.00 0.82 0.00 0.00 66.70 67.24 1xfs h VAL 25 Cb 1.00 0.13 -0.05 0.00 -1.52 0.00 0.00 31.29 30.85 1xfs h VAL 25 CO 0.09 0.17 0.54 -0.25 0.02 0.00 0.00 177.57 178.15 1xfs h TRP 26 N 0.95 1.02 -0.57 1.57 2.91 -1.06 -1.38 115.95 119.39 1xfs h TRP 26 Ca 0.27 0.03 -0.06 0.00 1.13 0.00 0.00 58.89 60.25 1xfs h TRP 26 Cb -0.09 -0.34 -0.03 0.00 -0.51 0.00 0.00 29.16 28.20 1xfs h TRP 26 CO -0.03 0.62 0.10 0.00 -1.03 0.00 0.00 178.44 178.10 1xfs h ARG 27 N 1.08 0.91 -0.28 2.65 3.08 -0.99 -2.19 114.38 118.64 1xfs h ARG 27 Ca 0.32 -0.22 -0.04 0.00 0.07 0.00 0.00 59.98 60.11 1xfs h ARG 27 Cb -0.07 -0.12 -0.02 0.00 0.08 0.00 0.00 29.97 29.85 1xfs h ARG 27 CO -0.09 0.84 0.02 0.78 -1.07 0.00 0.00 179.97 180.46 1xfs h GLY 28 N 1.01 0.45 1.90 0.04 0.00 -0.25 -0.32 103.07 105.90 1xfs h GLY 28 Ca 0.18 -0.24 0.00 0.00 0.00 0.00 0.00 47.33 47.27 1xfs h GLY 28 CO 0.01 0.23 -0.09 1.41 0.00 0.00 0.00 176.54 178.09 1xfs h LEU 29 N 0.41 0.00 0.00 3.11 3.38 -0.79 -3.35 115.31 118.08 1xfs h LEU 29 Ca 0.09 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.06 1xfs h LEU 29 Cb 0.24 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.99 1xfs h LEU 29 CO 0.00 0.00 -0.22 0.35 0.09 0.00 0.00 178.44 178.67 1xfs n THR 30 N -2.79 0.00 -3.54 0.22 -2.24 -0.87 -4.99 114.28 100.07 1xfs n THR 30 Ca 0.04 -0.40 -0.40 0.00 -2.27 0.00 0.00 64.05 61.03 1xfs n THR 30 Cb 0.50 0.90 -0.11 0.00 -2.10 0.00 0.00 70.33 69.52 1xfs n THR 30 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 1xfs s GLU 31 N -1.24 3.67 0.27 -0.78 2.02 -0.16 -4.96 118.70 117.51 1xfs s GLU 31 Ca 0.00 -0.51 -0.02 0.00 0.02 0.00 0.00 54.97 54.46 1xfs s GLU 31 Cb 0.00 -3.75 0.58 0.00 0.10 0.00 0.00 34.13 31.06 1xfs s GLU 31 CO 0.02 -0.35 1.67 -1.35 0.02 0.00 0.00 175.26 175.26 1xfs h PRO 32 N 8.44 0.24 -0.28 0.39 0.11 -1.89 0.25 132.00 139.26 1xfs h PRO 32 Ca -0.33 -0.01 0.08 0.00 0.11 0.00 0.00 66.00 65.85 1xfs h PRO 32 Cb 1.17 -0.05 -0.01 0.00 0.11 0.00 0.00 31.00 32.21 1xfs h PRO 32 CO 0.61 0.16 0.24 0.93 -0.21 0.00 0.00 178.00 179.72 1xfs h GLU 33 N 0.24 0.00 0.05 1.05 4.39 -1.94 -1.24 114.58 117.14 1xfs h GLU 33 Ca 0.48 0.00 -0.36 0.00 0.34 0.00 0.00 59.36 59.82 1xfs h GLU 33 Cb 0.90 0.00 -0.04 0.00 -0.10 0.00 0.00 28.75 29.51 1xfs h GLU 33 CO -0.59 0.00 -2.05 1.28 -1.16 0.00 0.00 179.01 176.50 1xfs n LEU 34 N -4.16 2.48 -0.26 1.33 4.77 0.32 -4.39 117.00 117.09 1xfs n LEU 34 Ca 0.04 0.18 0.05 0.00 -0.03 0.00 0.00 56.01 56.25 1xfs n LEU 34 Cb 0.39 -1.00 0.19 0.00 -2.33 0.00 0.00 43.42 40.67 1xfs n LEU 34 CO 0.32 0.72 1.05 -0.07 -1.33 0.00 0.00 177.39 178.08 1xfs h LEU 35 N -0.31 0.37 0.00 2.23 3.38 -0.19 -0.26 115.31 120.55 1xfs h LEU 35 Ca -0.49 0.10 0.00 0.00 0.09 0.00 0.00 57.88 57.58 1xfs h LEU 35 Cb 1.80 0.05 0.00 0.00 0.09 0.00 0.00 40.66 42.60 1xfs h LEU 35 CO -0.09 0.16 0.00 2.29 0.09 0.00 0.00 178.44 180.89 1xfs n LYS 36 N -4.95 0.10 -0.13 1.13 2.85 -0.51 -1.49 118.16 115.16 1xfs n LYS 36 Ca 0.14 0.22 0.08 0.00 -1.05 0.00 0.00 58.31 57.70 1xfs n LYS 36 Cb 0.40 -1.50 0.14 0.00 -0.65 0.00 0.00 35.03 33.42 1xfs n LYS 36 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 177.40 178.98 1xfs n LYS 37 N -1.29 2.07 0.00 -1.58 5.02 -0.11 -4.32 118.16 117.95 1xfs n LYS 37 Ca 0.03 -1.88 0.00 0.00 -2.02 0.00 0.00 58.31 54.45 1xfs n LYS 37 Cb 0.06 -1.33 0.00 0.00 -0.02 0.00 0.00 35.03 33.73 1xfs n LYS 37 CO 0.00 0.00 0.00 -2.67 -0.52 0.00 0.00 177.40 174.21 1xfs n TRP 38 N 0.87 0.00 -0.17 2.13 4.27 -0.92 -4.89 117.44 118.72 1xfs n TRP 38 Ca 0.13 0.00 0.27 0.00 -3.89 0.00 0.00 57.50 54.01 1xfs n TRP 38 Cb 0.44 0.00 0.70 0.00 -1.36 0.00 0.00 31.31 31.09 1xfs n TRP 38 CO 0.00 0.00 0.00 0.35 -2.29 0.00 0.00 177.69 175.75 1xfs h PHE 39 N 0.00 0.05 -4.39 -2.67 3.57 -1.55 -3.41 116.94 108.55 1xfs h PHE 39 Ca 0.00 0.00 -0.70 0.00 3.53 0.00 0.00 57.97 60.81 1xfs h PHE 39 Cb 0.00 -0.02 -0.27 0.00 2.79 0.00 0.00 35.95 38.45 1xfs h PHE 39 CO 0.00 0.01 -0.88 0.14 -2.23 0.00 0.00 178.31 175.35 1xfs s VAL 40 N -5.02 2.15 -0.02 1.41 -7.23 -1.26 -4.93 120.40 105.51 1xfs s VAL 40 Ca -0.05 -1.28 -0.30 0.00 -1.81 0.00 0.00 61.98 58.53 1xfs s VAL 40 Cb 0.22 -1.81 -0.04 0.00 0.56 0.00 0.00 36.38 35.30 1xfs s VAL 40 CO 0.77 0.44 1.22 -2.16 -0.31 0.00 0.00 175.10 175.06 1xfs s PRO 41 N -1.04 4.37 0.87 4.82 0.04 -1.26 -4.82 135.00 137.98 1xfs s PRO 41 Ca 0.11 1.73 -0.12 0.00 0.04 0.00 0.00 61.00 62.76 1xfs s PRO 41 Cb -0.10 -3.50 0.09 0.00 0.04 0.00 0.00 34.50 31.02 1xfs s PRO 41 CO 0.01 -0.41 0.96 1.63 0.04 0.00 0.00 177.00 179.23 1xfs n LYS 42 N 4.86 -0.13 0.00 4.56 5.02 -1.26 -1.88 118.16 129.32 1xfs n LYS 42 Ca 0.11 0.03 0.07 0.00 -2.02 0.00 0.00 58.31 56.49 1xfs n LYS 42 Cb 0.46 -2.24 0.39 0.00 -0.02 0.00 0.00 35.03 33.62 1xfs n LYS 42 CO 0.00 0.00 0.00 -0.35 -0.52 0.00 0.00 177.40 176.53 1xfs n PRO 43 N -3.06 0.36 -0.81 1.97 -0.04 -1.26 -5.07 135.00 127.09 1xfs n PRO 43 Ca 0.11 0.06 -0.32 0.00 -0.04 0.00 0.00 63.50 63.31 1xfs n PRO 43 Cb 0.52 -1.50 0.16 0.00 -0.04 0.00 0.00 33.50 32.63 1xfs n PRO 43 CO 0.00 0.00 0.00 0.91 -0.04 0.00 0.00 175.50 176.37 1xfs n TRP 44 N -1.10 0.97 -4.06 0.54 7.02 -0.79 -4.71 117.44 115.31 1xfs n TRP 44 Ca 0.09 0.40 -0.12 0.00 -1.02 0.00 0.00 57.50 56.86 1xfs n TRP 44 Cb 0.07 -2.03 -0.05 0.00 -2.42 0.00 0.00 31.31 26.87 1xfs n TRP 44 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1xfs s SER 45 N -2.47 0.31 -0.20 -0.99 1.04 -0.82 -4.71 113.70 105.86 1xfs s SER 45 Ca 0.69 -1.21 -0.02 0.00 0.48 0.00 0.00 55.95 55.89 1xfs s SER 45 Cb -0.25 0.59 -0.00 0.00 0.10 0.00 0.00 66.02 66.45 1xfs s SER 45 CO 0.56 -1.16 -0.08 -0.63 0.98 0.00 0.00 173.24 172.91 1xfs s ILE 46 N -3.67 3.10 -0.38 -1.02 1.01 -1.26 -1.19 121.20 117.79 1xfs s ILE 46 Ca 0.28 -0.60 0.23 0.00 0.00 0.00 0.00 60.65 60.56 1xfs s ILE 46 Cb 0.01 -2.38 0.07 0.00 0.01 0.00 0.00 42.46 40.17 1xfs s ILE 46 CO 0.14 0.46 1.22 0.28 0.00 0.00 0.00 174.94 177.04 1xfs h SER 47 N 7.83 0.00 -4.33 3.58 0.02 -0.99 -3.48 113.55 116.19 1xfs h SER 47 Ca -0.40 -0.06 0.05 0.00 -0.84 0.00 0.00 61.79 60.55 1xfs h SER 47 Cb 1.17 0.00 -0.22 0.00 0.14 0.00 0.00 62.40 63.49 1xfs h SER 47 CO 0.60 0.03 0.46 -0.62 -1.14 0.00 0.00 176.83 176.16 1xfs s ASP 48 N -5.19 -0.44 -0.23 3.07 3.68 -1.23 -4.94 116.67 111.39 1xfs s ASP 48 Ca 0.03 0.46 -0.09 0.00 2.13 0.00 0.00 52.55 55.08 1xfs s ASP 48 Cb 0.10 0.36 0.10 0.00 -1.45 0.00 0.00 42.92 42.02 1xfs s ASP 48 CO 0.75 -0.41 0.52 0.00 0.13 0.00 0.00 175.17 176.16 1xfs s ARG 50 N 2.43 2.33 -0.07 0.00 1.81 0.10 -4.87 118.95 120.69 1xfs s ARG 50 Ca -0.05 -0.71 0.00 0.00 -1.72 0.00 0.00 55.73 53.25 1xfs s ARG 50 Cb -0.11 -1.88 0.02 0.00 -0.45 0.00 0.00 34.95 32.53 1xfs s ARG 50 CO -0.15 0.20 -0.05 0.08 -0.68 0.00 0.00 175.30 174.70 1xfs s VAL 51 N 0.24 0.66 -0.49 3.52 1.01 -1.26 -0.84 120.40 123.23 1xfs s VAL 51 Ca -0.11 -0.13 0.01 0.00 0.00 0.00 0.00 61.98 61.75 1xfs s VAL 51 Cb -0.15 -0.71 0.13 0.00 0.00 0.00 0.00 36.38 35.65 1xfs s VAL 51 CO 0.05 0.28 0.26 -0.62 0.00 0.00 0.00 175.10 175.07 1xfs s ASP 52 N 1.33 4.79 -1.22 3.32 3.68 -0.65 -5.02 116.67 122.90 1xfs s ASP 52 Ca -0.04 -2.65 -0.20 0.00 2.13 0.00 0.00 52.55 51.78 1xfs s ASP 52 Cb -0.14 -1.72 0.01 0.00 -1.45 0.00 0.00 42.92 39.62 1xfs s ASP 52 CO -0.03 -0.34 1.79 -0.22 0.13 0.00 0.00 175.17 176.50 1xfs s LEU 53 N 0.22 3.52 -0.05 -1.34 2.96 -1.26 -3.98 118.68 118.75 1xfs s LEU 53 Ca 0.14 -2.04 -0.29 0.00 -0.22 0.00 0.00 54.13 51.72 1xfs s LEU 53 Cb -0.23 -2.58 0.11 0.00 0.50 0.00 0.00 46.19 43.99 1xfs s LEU 53 CO -0.03 -1.91 0.89 0.00 -1.32 0.00 0.00 176.35 173.98 1xfs s ARG 54 N 5.16 0.79 0.18 1.98 1.70 -1.26 -5.04 118.95 122.45 1xfs s ARG 54 Ca 0.59 -0.14 -0.32 0.00 -0.47 0.00 0.00 55.73 55.39 1xfs s ARG 54 Cb 0.02 0.37 -0.12 0.00 -0.57 0.00 0.00 34.95 34.65 1xfs s ARG 54 CO 0.08 -0.31 1.77 -2.30 -1.08 0.00 0.00 175.30 173.45 1xfs n PRO 55 N 0.10 2.79 -0.25 3.89 -0.02 -1.26 -0.35 135.00 139.90 1xfs n PRO 55 Ca -0.10 1.01 0.00 0.00 -2.02 0.00 0.00 63.50 62.39 1xfs n PRO 55 Cb 0.60 -2.88 0.00 0.00 -0.02 0.00 0.00 33.50 31.21 1xfs n PRO 55 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1xfs n GLY 56 N 4.07 1.01 3.82 -1.23 0.00 0.13 -4.99 105.19 107.99 1xfs n GLY 56 Ca 0.17 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.84 1xfs n GLY 56 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1xfs s GLY 57 N -1.70 2.55 0.29 -0.02 0.00 0.53 -0.67 107.32 108.31 1xfs s GLY 57 Ca 0.00 0.25 -0.29 0.00 0.00 0.00 0.00 44.72 44.69 1xfs s GLY 57 CO 0.00 0.58 1.06 1.85 0.00 0.00 0.00 173.10 176.59 1xfs s GLU 58 N -2.42 4.61 -0.35 2.90 2.12 -1.26 -1.05 118.70 123.25 1xfs s GLU 58 Ca 0.50 1.69 0.03 0.00 0.36 0.00 0.00 54.97 57.55 1xfs s GLU 58 Cb -0.14 -3.10 0.10 0.00 0.26 0.00 0.00 34.13 31.25 1xfs s GLU 58 CO 0.19 0.22 0.08 0.12 -0.54 0.00 0.00 175.26 175.34 1xfs s PHE 59 N -1.25 3.28 -0.11 5.30 5.99 -0.50 -1.64 117.98 129.04 1xfs s PHE 59 Ca 0.46 -2.77 -0.01 0.00 0.00 0.00 0.00 56.93 54.62 1xfs s PHE 59 Cb -0.29 -2.66 -0.02 0.00 0.00 0.00 0.00 43.02 40.05 1xfs s PHE 59 CO 0.37 -0.91 -0.09 -0.47 -0.00 0.00 0.00 175.22 174.12 1xfs s TYR 60 N 0.92 2.90 -0.00 10.12 5.04 -0.02 -0.25 117.35 136.05 1xfs s TYR 60 Ca 0.11 -0.31 -0.09 0.00 -2.44 0.00 0.00 57.07 54.34 1xfs s TYR 60 Cb -0.19 -1.82 0.01 0.00 0.35 0.00 0.00 41.96 40.30 1xfs s TYR 60 CO -0.10 0.02 0.17 0.95 -1.34 0.00 0.00 175.55 175.25 1xfs s THR 61 N -0.06 0.08 0.44 4.34 -4.23 -0.26 0.02 115.64 115.98 1xfs s THR 61 Ca -0.01 -0.63 0.05 0.00 -1.18 0.00 0.00 61.69 59.92 1xfs s THR 61 Cb -0.14 -0.46 -0.05 0.00 1.34 0.00 0.00 72.50 73.19 1xfs s THR 61 CO 0.03 -0.35 0.01 -0.69 -0.54 0.00 0.00 174.62 173.09 1xfs s VAL 62 N -1.33 1.62 -0.30 2.29 1.01 0.12 0.11 120.40 123.92 1xfs s VAL 62 Ca -0.14 -2.00 -0.16 0.00 0.00 0.00 0.00 61.98 59.68 1xfs s VAL 62 Cb -0.07 -2.66 0.17 0.00 0.00 0.00 0.00 36.38 33.82 1xfs s VAL 62 CO 0.02 0.00 1.10 -1.58 0.00 0.00 0.00 175.10 174.64 1xfs s GLN 64 N -3.78 0.22 0.74 2.72 0.74 -0.34 -0.23 119.66 119.73 1xfs s GLN 64 Ca 0.24 0.43 -0.07 0.00 0.05 0.00 0.00 55.36 56.02 1xfs s GLN 64 Cb 0.07 0.14 0.09 0.00 1.10 0.00 0.00 33.01 34.40 1xfs s GLN 64 CO 0.12 -0.06 1.04 0.16 -0.55 0.00 0.00 175.29 176.01 1xfs s ASP 65 N 1.62 4.53 0.61 6.67 1.47 -0.57 -1.95 116.67 129.05 1xfs s ASP 65 Ca -0.06 0.28 0.40 0.00 1.18 0.00 0.00 52.55 54.36 1xfs s ASP 65 Cb -0.03 -0.82 2.11 0.00 -0.34 0.00 0.00 42.92 43.83 1xfs s ASP 65 CO -0.14 -1.77 2.23 1.55 0.68 0.00 0.00 175.17 177.71 1xfs h PRO 66 N -0.70 0.00 0.00 2.11 0.13 -1.91 -0.75 132.00 130.88 1xfs h PRO 66 Ca -0.43 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.70 1xfs h PRO 66 Cb 1.30 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.43 1xfs h PRO 66 CO 0.54 0.00 0.00 0.39 -0.23 0.00 0.00 178.00 178.70 1xfs n GLU 67 N -2.98 0.06 -0.12 0.86 1.02 -1.26 -4.90 120.64 113.31 1xfs n GLU 67 Ca -0.02 0.06 0.00 0.00 -0.02 0.00 0.00 57.16 57.17 1xfs n GLU 67 Cb 0.11 -1.57 0.00 0.00 -0.02 0.00 0.00 31.44 29.97 1xfs n GLU 67 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1xfs n GLY 68 N 1.40 0.55 3.75 0.62 0.00 -0.29 -5.06 105.19 106.16 1xfs n GLY 68 Ca 0.07 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.68 1xfs n GLY 68 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1xfs s ASN 69 N -2.95 7.40 -0.12 1.61 0.01 -1.26 -4.81 114.94 114.81 1xfs s ASN 69 Ca 0.00 2.10 -0.04 0.00 -0.71 0.00 0.00 52.86 54.21 1xfs s ASN 69 Cb 0.00 -2.61 -0.04 0.00 0.41 0.00 0.00 41.25 39.01 1xfs s ASN 69 CO 0.00 -0.06 0.04 -0.54 -1.51 0.00 0.00 177.10 175.03 1xfs s LYS 70 N -1.02 3.39 -0.30 -0.60 1.02 -1.26 -1.51 119.74 119.46 1xfs s LYS 70 Ca 0.45 -0.35 0.00 0.00 0.02 0.00 0.00 55.97 56.09 1xfs s LYS 70 Cb -0.29 -2.99 0.09 0.00 -0.52 0.00 0.00 37.83 34.12 1xfs s LYS 70 CO 0.36 0.56 0.06 -0.06 -0.92 0.00 0.00 175.35 175.35 1xfs s PHE 71 N -0.47 2.23 0.07 3.18 0.40 -1.26 -5.00 117.98 117.13 1xfs s PHE 71 Ca 0.09 -1.96 -0.31 0.00 -0.60 0.00 0.00 56.93 54.15 1xfs s PHE 71 Cb -0.12 -1.92 -0.07 0.00 0.51 0.00 0.00 43.02 41.42 1xfs s PHE 71 CO 0.02 -0.86 1.40 -1.25 0.70 0.00 0.00 175.22 175.23 1xfs s PRO 72 N 1.44 4.31 -0.08 0.24 0.04 -1.26 -4.42 135.00 135.26 1xfs s PRO 72 Ca 0.07 2.03 0.03 0.00 0.04 0.00 0.00 61.00 63.17 1xfs s PRO 72 Cb -0.18 -3.40 -0.02 0.00 0.04 0.00 0.00 34.50 30.95 1xfs s PRO 72 CO -0.17 -0.49 -0.17 -0.80 0.04 0.00 0.00 177.00 175.41 1xfs s ASN 73 N 1.47 3.78 -0.09 6.66 -0.87 0.30 -4.99 114.94 121.20 1xfs s ASN 73 Ca 0.64 -0.32 0.01 0.00 -1.57 0.00 0.00 52.86 51.62 1xfs s ASN 73 Cb -0.35 -1.14 0.02 0.00 -0.02 0.00 0.00 41.25 39.77 1xfs s ASN 73 CO 0.29 0.25 -0.09 -0.55 -2.57 0.00 0.00 177.10 174.43 1xfs s SER 74 N -0.18 1.95 0.28 -1.22 0.15 -1.26 -1.10 113.70 112.31 1xfs s SER 74 Ca -0.01 -0.29 0.04 0.00 0.70 0.00 0.00 55.95 56.39 1xfs s SER 74 Cb -0.13 -0.81 -0.02 0.00 -1.71 0.00 0.00 66.02 63.34 1xfs s SER 74 CO 0.03 -0.05 0.16 0.61 1.20 0.00 0.00 173.24 175.19 1xfs n GLY 75 N 4.43 3.33 2.87 9.45 0.00 0.66 -4.74 105.19 121.18 1xfs n GLY 75 Ca -0.17 -1.95 -0.16 0.00 0.00 0.00 0.00 46.02 43.74 1xfs n GLY 75 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1xfs s PHE 77 N 0.53 3.71 -0.07 0.00 0.08 -0.21 -0.99 117.98 121.03 1xfs s PHE 77 Ca -0.05 1.78 0.04 0.00 0.12 0.00 0.00 56.93 58.82 1xfs s PHE 77 Cb -0.08 -3.14 -0.07 0.00 -0.57 0.00 0.00 43.02 39.16 1xfs s PHE 77 CO -0.01 -0.14 -0.00 1.28 -0.10 0.00 0.00 175.22 176.25 1xfs n LEU 78 N 1.15 0.84 -3.77 -0.37 4.77 0.81 -0.69 117.00 119.74 1xfs n LEU 78 Ca -0.01 -0.01 -0.13 0.00 -0.03 0.00 0.00 56.01 55.83 1xfs n LEU 78 Cb 0.46 0.03 -0.12 0.00 -2.33 0.00 0.00 43.42 41.46 1xfs n LEU 78 CO 0.51 0.30 -0.12 -0.70 -1.33 0.00 0.00 177.39 176.05 1xfs s GLU 79 N -2.16 0.23 -0.35 3.23 2.12 -1.13 -4.75 118.70 115.89 1xfs s GLU 79 Ca -0.06 0.41 -0.00 0.00 0.36 0.00 0.00 54.97 55.68 1xfs s GLU 79 Cb 0.02 0.01 0.12 0.00 0.26 0.00 0.00 34.13 34.54 1xfs s GLU 79 CO 0.25 -0.09 0.17 0.08 -0.54 0.00 0.00 175.26 175.13 1xfs s VAL 80 N 0.63 0.69 -0.41 3.70 1.01 -1.26 -1.51 120.40 123.25 1xfs s VAL 80 Ca -0.04 -1.67 -0.05 0.00 0.00 0.00 0.00 61.98 60.22 1xfs s VAL 80 Cb -0.06 -1.51 0.10 0.00 0.00 0.00 0.00 36.38 34.91 1xfs s VAL 80 CO -0.04 -0.82 0.22 -0.89 0.00 0.00 0.00 175.10 173.58 1xfs s THR 81 N 1.24 3.55 -0.27 3.92 2.01 0.17 -5.01 115.64 121.24 1xfs s THR 81 Ca 0.14 -1.87 -0.42 0.00 0.31 0.00 0.00 61.69 59.84 1xfs s THR 81 Cb -0.20 -3.35 -0.19 0.00 0.01 0.00 0.00 72.50 68.77 1xfs s THR 81 CO -0.14 -0.64 1.31 0.47 -0.69 0.00 0.00 174.62 174.93 1xfs n ASP 82 N 4.69 0.65 -1.86 3.53 8.00 -1.26 -0.97 116.55 129.32 1xfs n ASP 82 Ca -0.05 1.13 -0.14 0.00 0.71 0.00 0.00 54.79 56.44 1xfs n ASP 82 Cb 0.42 -0.86 -0.04 0.00 -0.02 0.00 0.00 41.12 40.62 1xfs n ASP 82 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 1xfs n GLU 83 N 2.79 -1.66 0.08 -1.24 1.02 -1.26 -4.68 120.64 115.69 1xfs n GLU 83 Ca 0.25 0.77 0.00 0.00 -0.02 0.00 0.00 57.16 58.17 1xfs n GLU 83 Cb 0.00 -5.19 0.00 0.00 -0.02 0.00 0.00 31.44 26.23 1xfs n GLU 83 CO 0.00 0.00 0.00 1.17 1.18 0.00 0.00 177.13 179.48 1xfs n LYS 84 N -2.34 0.00 -3.75 3.49 3.00 -0.15 -4.72 118.16 113.69 1xfs n LYS 84 Ca -0.15 0.00 -0.13 0.00 -0.00 0.00 0.00 58.31 58.03 1xfs n LYS 84 Cb 0.54 -0.10 -0.13 0.00 0.00 0.00 0.00 35.03 35.34 1xfs n LYS 84 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.40 177.90 1xfs s ARG 85 N -2.00 0.21 -0.08 1.64 3.52 -0.31 -0.52 118.95 121.41 1xfs s ARG 85 Ca 0.00 0.44 0.02 0.00 -0.13 0.00 0.00 55.73 56.06 1xfs s ARG 85 Cb 0.00 -0.05 0.01 0.00 -1.56 0.00 0.00 34.95 33.36 1xfs s ARG 85 CO 0.00 -0.12 -0.12 -1.17 -0.81 0.00 0.00 175.30 173.08 1xfs s LEU 86 N 0.88 1.59 -0.06 -0.88 2.96 -0.29 -0.66 118.68 122.22 1xfs s LEU 86 Ca -0.06 -0.32 0.01 0.00 -0.22 0.00 0.00 54.13 53.54 1xfs s LEU 86 Cb -0.08 -0.86 0.02 0.00 0.50 0.00 0.00 46.19 45.77 1xfs s LEU 86 CO -0.05 0.01 -0.08 -0.63 -1.32 0.00 0.00 176.35 174.28 1xfs s ILE 87 N 0.85 0.83 0.07 6.68 1.01 -0.57 -0.39 121.20 129.69 1xfs s ILE 87 Ca -0.11 -0.28 0.01 0.00 0.00 0.00 0.00 60.65 60.27 1xfs s ILE 87 Cb -0.15 -0.81 -0.04 0.00 0.01 0.00 0.00 42.46 41.47 1xfs s ILE 87 CO 0.01 0.30 -0.06 -1.66 0.00 0.00 0.00 174.94 173.54 1xfs s TRP 88 N 0.94 0.71 0.04 3.97 -2.14 -0.84 -0.13 118.94 121.49 1xfs s TRP 88 Ca -0.10 -0.85 0.02 0.00 2.66 0.00 0.00 56.10 57.82 1xfs s TRP 88 Cb -0.15 -0.44 -0.03 0.00 -3.10 0.00 0.00 33.47 29.76 1xfs s TRP 88 CO 0.01 -0.20 -0.07 -0.08 -2.66 0.00 0.00 176.95 173.95 1xfs s THR 89 N -3.13 0.46 -2.63 0.66 -1.32 -0.16 -0.71 115.64 108.82 1xfs s THR 89 Ca 0.04 -1.17 0.22 0.00 -1.21 0.00 0.00 61.69 59.57 1xfs s THR 89 Cb 0.02 -0.70 0.24 0.00 -1.51 0.00 0.00 72.50 70.55 1xfs s THR 89 CO -0.05 -0.48 1.25 -1.54 -2.21 0.00 0.00 174.62 171.58 1xfs n SER 90 N 1.27 2.99 0.15 8.08 3.41 -1.26 -0.94 113.62 127.32 1xfs n SER 90 Ca -0.21 -1.93 0.13 0.00 -0.26 0.00 0.00 58.87 56.59 1xfs n SER 90 Cb 0.56 -0.07 0.31 0.00 -0.26 0.00 0.00 64.21 64.74 1xfs n SER 90 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1xfs h ALA 91 N 4.29 0.99 -2.72 7.33 0.00 -1.94 -3.44 119.26 123.77 1xfs h ALA 91 Ca 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 54.91 54.56 1xfs h ALA 91 Cb 0.93 0.00 -0.18 0.00 0.00 0.00 0.00 17.79 18.54 1xfs h ALA 91 CO 0.00 0.00 -0.74 -0.51 0.00 0.00 0.00 179.25 178.00 1xfs s LEU 92 N -5.21 2.42 0.00 0.00 1.43 -1.26 -1.23 118.68 114.84 1xfs s LEU 92 Ca 0.09 -0.84 0.00 0.00 -1.03 0.00 0.00 54.13 52.35 1xfs s LEU 92 Cb 0.09 -0.39 0.00 0.00 0.03 0.00 0.00 46.19 45.93 1xfs s LEU 92 CO 0.63 -0.23 0.00 1.33 0.23 0.00 0.00 176.35 178.30 1xfs n VAL 93 N 0.46 0.00 -1.52 -1.59 0.24 0.75 -2.59 118.33 114.08 1xfs n VAL 93 Ca -0.15 0.00 -0.46 0.00 -2.04 0.00 0.00 64.34 61.69 1xfs n VAL 93 Cb 0.58 -0.10 -0.02 0.00 -1.47 0.00 0.00 33.84 32.83 1xfs n VAL 93 CO 0.00 0.00 0.00 1.17 -2.14 0.00 0.00 176.83 175.86 1xfs n LYS 94 N -0.04 0.82 -1.93 7.34 4.81 -1.26 -1.70 118.16 126.20 1xfs n LYS 94 Ca 0.00 0.29 -0.19 0.00 -0.87 0.00 0.00 58.31 57.54 1xfs n LYS 94 Cb 0.00 -1.53 -0.05 0.00 0.02 0.00 0.00 35.03 33.47 1xfs n LYS 94 CO 0.00 0.00 0.00 0.09 1.17 0.00 0.00 177.40 178.66 1xfs n ASN 95 N 1.57 -5.36 -0.81 3.14 5.03 0.16 -2.66 115.26 116.32 1xfs n ASN 95 Ca 0.13 0.24 -0.10 0.00 0.87 0.00 0.00 54.58 55.72 1xfs n ASN 95 Cb 0.28 -4.47 -0.04 0.00 -1.02 0.00 0.00 39.78 34.53 1xfs n ASN 95 CO 0.00 0.00 0.00 -1.22 -1.83 0.00 0.00 177.26 174.21 1xfs n TYR 96 N -3.19 -0.01 -2.32 3.10 4.01 -0.69 -5.00 117.16 113.06 1xfs n TYR 96 Ca -0.21 0.00 -0.41 0.00 -0.16 0.00 0.00 57.90 57.12 1xfs n TYR 96 Cb 0.64 -2.01 -0.03 0.00 -0.31 0.00 0.00 39.34 37.63 1xfs n TYR 96 CO 0.00 0.00 0.00 0.50 -0.46 0.00 0.00 176.86 176.90 1xfs s ARG 97 N -2.93 4.47 0.36 -0.72 3.52 -1.09 -4.75 118.95 117.81 1xfs s ARG 97 Ca 0.00 1.95 -0.28 0.00 -0.13 0.00 0.00 55.73 57.27 1xfs s ARG 97 Cb 0.00 -3.20 -0.11 0.00 -1.56 0.00 0.00 34.95 30.07 1xfs s ARG 97 CO 0.00 -0.10 1.48 -2.30 -0.81 0.00 0.00 175.30 173.57 1xfs n PRO 98 N 2.15 2.60 -1.83 5.12 -0.02 -1.26 -0.18 135.00 141.59 1xfs n PRO 98 Ca 0.03 0.91 -0.33 0.00 -2.02 0.00 0.00 63.50 62.10 1xfs n PRO 98 Cb 0.44 -2.63 0.04 0.00 -0.02 0.00 0.00 33.50 31.32 1xfs n PRO 98 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1xfs s ALA 99 N -0.94 2.56 -0.05 3.55 0.00 -0.37 -4.69 121.76 121.82 1xfs s ALA 99 Ca 0.55 0.47 -0.30 0.00 0.00 0.00 0.00 51.96 52.69 1xfs s ALA 99 Cb -0.49 -3.28 -0.04 0.00 0.00 0.00 0.00 23.12 19.30 1xfs s ALA 99 CO 0.61 -1.14 1.29 0.14 0.00 0.00 0.00 175.76 176.66 1xfs s VAL 100 N -2.42 4.05 -0.05 0.00 -7.23 -1.26 -5.00 120.40 108.49 1xfs s VAL 100 Ca 0.65 1.38 -0.30 0.00 -1.81 0.00 0.00 61.98 61.91 1xfs s VAL 100 Cb -0.19 -3.89 -0.04 0.00 0.56 0.00 0.00 36.38 32.83 1xfs s VAL 100 CO 0.41 -0.02 1.28 -2.16 -0.31 0.00 0.00 175.10 174.30 1xfs s PRO 101 N 2.44 4.31 0.00 4.82 0.04 -1.26 -5.17 135.00 140.17 1xfs s PRO 101 Ca 0.59 1.77 0.00 0.00 0.04 0.00 0.00 61.00 63.40 1xfs s PRO 101 Cb -0.27 -3.60 0.00 0.00 0.04 0.00 0.00 34.50 30.67 1xfs s PRO 101 CO 0.23 -0.53 0.00 0.28 0.04 0.00 0.00 177.00 177.02 1xfs n VAL 113 N 4.76 0.00 -3.72 -0.36 0.31 -1.26 -5.30 118.33 112.76 1xfs n VAL 113 Ca 0.12 0.00 -0.15 0.00 -0.01 0.00 0.00 64.34 64.30 1xfs n VAL 113 Cb 0.45 0.00 -0.15 0.00 -0.91 0.00 0.00 33.84 33.23 1xfs n VAL 113 CO 0.00 0.00 0.00 -0.89 -1.32 0.00 0.00 176.83 174.62 1xfs s THR 115 N -2.00 -0.13 -0.16 2.52 2.01 -1.26 -4.56 115.64 112.05 1xfs s THR 115 Ca 0.00 0.26 -0.06 0.00 0.31 0.00 0.00 61.69 62.19 1xfs s THR 115 Cb 0.00 -0.25 -0.04 0.00 0.01 0.00 0.00 72.50 72.22 1xfs s THR 115 CO 0.00 0.11 0.06 0.00 -0.69 0.00 0.00 174.62 174.10 1xfs s ALA 116 N 1.63 3.43 -0.17 7.40 0.00 0.11 -4.35 121.76 129.81 1xfs s ALA 116 Ca -0.04 -0.74 0.01 0.00 0.00 0.00 0.00 51.96 51.19 1xfs s ALA 116 Cb -0.12 -1.84 0.02 0.00 0.00 0.00 0.00 23.12 21.18 1xfs s ALA 116 CO -0.06 0.30 -0.20 0.08 0.00 0.00 0.00 175.76 175.89 1xfs s VAL 117 N -0.01 2.02 -0.19 0.00 1.01 0.00 -1.99 120.40 121.25 1xfs s VAL 117 Ca 0.06 -0.92 -0.01 0.00 0.00 0.00 0.00 61.98 61.11 1xfs s VAL 117 Cb -0.12 -1.82 -0.00 0.00 0.00 0.00 0.00 36.38 34.44 1xfs s VAL 117 CO 0.01 0.53 -0.12 -0.63 0.00 0.00 0.00 175.10 174.90 1xfs s ILE 118 N 1.25 2.85 -0.06 2.22 -1.09 0.48 -1.07 121.20 125.78 1xfs s ILE 118 Ca 0.04 -0.68 0.05 0.00 -2.23 0.00 0.00 60.65 57.82 1xfs s ILE 118 Cb -0.13 -2.25 -0.02 0.00 -1.58 0.00 0.00 42.46 38.48 1xfs s ILE 118 CO -0.12 0.48 -0.21 -1.61 -1.23 0.00 0.00 174.94 172.25 1xfs s GLU 119 N 1.18 2.57 0.07 2.79 2.02 0.11 -1.14 118.70 126.31 1xfs s GLU 119 Ca 0.02 -0.84 0.09 0.00 0.02 0.00 0.00 54.97 54.26 1xfs s GLU 119 Cb -0.14 -2.25 -0.03 0.00 0.10 0.00 0.00 34.13 31.81 1xfs s GLU 119 CO -0.04 0.44 -0.24 -0.51 0.02 0.00 0.00 175.26 174.93 1xfs s LEU 120 N -0.30 2.33 -0.11 1.80 1.43 0.32 -1.55 118.68 122.61 1xfs s LEU 120 Ca 0.01 -0.60 -0.04 0.00 -1.03 0.00 0.00 54.13 52.47 1xfs s LEU 120 Cb -0.13 -1.33 0.05 0.00 0.03 0.00 0.00 46.19 44.81 1xfs s LEU 120 CO 0.02 0.23 0.21 -1.58 0.23 0.00 0.00 176.35 175.47 1xfs s GLN 121 N -1.56 0.10 0.44 1.70 0.74 -0.69 -4.66 119.66 115.74 1xfs s GLN 121 Ca 0.13 0.64 -0.24 0.00 0.05 0.00 0.00 55.36 55.94 1xfs s GLN 121 Cb -0.10 -0.14 -0.08 0.00 1.10 0.00 0.00 33.01 33.79 1xfs s GLN 121 CO 0.04 -0.28 1.20 -1.25 -0.55 0.00 0.00 175.29 174.46 1xfs s PRO 122 N 2.21 3.80 0.46 1.67 0.04 -1.26 0.13 135.00 142.05 1xfs s PRO 122 Ca 0.01 1.89 0.03 0.00 0.04 0.00 0.00 61.00 62.96 1xfs s PRO 122 Cb -0.12 -2.51 -0.01 0.00 0.04 0.00 0.00 34.50 31.90 1xfs s PRO 122 CO -0.07 -0.55 0.08 0.95 0.04 0.00 0.00 177.00 177.45 1xfs s THR 123 N -1.45 0.77 0.26 1.26 -4.23 -0.09 -4.82 115.64 107.35 1xfs s THR 123 Ca 0.62 -2.00 0.27 0.00 -1.18 0.00 0.00 61.69 59.40 1xfs s THR 123 Cb -0.32 -2.22 0.28 0.00 1.34 0.00 0.00 72.50 71.59 1xfs s THR 123 CO 0.39 0.00 1.96 0.77 -0.54 0.00 0.00 174.62 177.20 1xfs h SER 124 N 1.56 0.00 -0.00 3.99 4.64 -2.01 -3.21 113.55 118.52 1xfs h SER 124 Ca -0.38 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.94 1xfs h SER 124 Cb 1.29 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.38 1xfs h SER 124 CO 0.63 0.16 -0.28 -1.54 -0.87 0.00 0.00 176.83 174.93 1xfs n SER 125 N -3.45 0.42 0.00 4.97 3.41 -1.26 -5.10 113.62 112.61 1xfs n SER 125 Ca -0.01 -0.71 0.00 0.00 -0.26 0.00 0.00 58.87 57.89 1xfs n SER 125 Cb 0.33 0.91 0.00 0.00 -0.26 0.00 0.00 64.21 65.19 1xfs n SER 125 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1xfs n GLY 126 N 1.09 -0.27 2.88 5.00 0.00 -1.21 -4.19 105.19 108.48 1xfs n GLY 126 Ca 0.01 0.43 -0.15 0.00 0.00 0.00 0.00 46.02 46.32 1xfs n GLY 126 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1xfs s THR 127 N 0.00 0.17 -0.22 2.61 2.01 0.29 -0.91 115.64 119.59 1xfs s THR 127 Ca 0.00 -0.03 -0.19 0.00 0.31 0.00 0.00 61.69 61.78 1xfs s THR 127 Cb 0.00 -0.19 -0.03 0.00 0.01 0.00 0.00 72.50 72.29 1xfs s THR 127 CO 0.00 0.08 0.54 -0.60 -0.69 0.00 0.00 174.62 173.95 1xfs s ARG 128 N 0.31 4.15 -0.19 4.92 3.52 0.12 -1.03 118.95 130.75 1xfs s ARG 128 Ca -0.03 0.42 -0.04 0.00 -0.13 0.00 0.00 55.73 55.95 1xfs s ARG 128 Cb -0.05 -3.59 -0.02 0.00 -1.56 0.00 0.00 34.95 29.72 1xfs s ARG 128 CO -0.01 -0.23 -0.02 -0.47 -0.81 0.00 0.00 175.30 173.77 1xfs s TYR 129 N 1.91 3.02 -0.10 5.12 6.14 0.89 -1.71 117.35 132.63 1xfs s TYR 129 Ca 0.24 -0.47 0.01 0.00 0.64 0.00 0.00 57.07 57.49 1xfs s TYR 129 Cb -0.15 -2.05 0.02 0.00 0.42 0.00 0.00 41.96 40.19 1xfs s TYR 129 CO 0.09 -0.22 -0.12 0.99 0.64 0.00 0.00 175.55 176.93 1xfs s THR 130 N 0.88 1.30 -0.09 4.34 2.01 -0.60 -0.15 115.64 123.33 1xfs s THR 130 Ca 0.00 -0.51 0.03 0.00 0.31 0.00 0.00 61.69 61.53 1xfs s THR 130 Cb -0.14 -1.22 0.01 0.00 0.01 0.00 0.00 72.50 71.15 1xfs s THR 130 CO 0.02 0.40 -0.20 0.00 -0.69 0.00 0.00 174.62 174.16 1xfs s ALA 131 N 1.16 1.83 -0.07 7.40 0.00 0.55 -0.71 121.76 131.92 1xfs s ALA 131 Ca -0.04 -0.76 0.03 0.00 0.00 0.00 0.00 51.96 51.19 1xfs s ALA 131 Cb -0.14 -0.72 0.01 0.00 0.00 0.00 0.00 23.12 22.27 1xfs s ALA 131 CO -0.03 0.22 -0.15 0.00 0.00 0.00 0.00 175.76 175.79 1xfs n ALA 133 N 3.70 0.75 -3.63 0.00 0.00 0.43 -0.82 120.51 120.95 1xfs n ALA 133 Ca -0.22 -1.80 -0.02 0.00 0.00 0.00 0.00 53.44 51.41 1xfs n ALA 133 Cb 0.52 0.71 -0.01 0.00 0.00 0.00 0.00 19.45 20.67 1xfs n ALA 133 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.50 176.49 1xfs s HIS 135 N -2.20 -0.10 -0.18 0.00 3.76 -0.57 -1.58 115.29 114.42 1xfs s HIS 135 Ca 0.29 -0.02 0.18 0.00 -0.15 0.00 0.00 55.06 55.36 1xfs s HIS 135 Cb -0.02 0.55 -0.04 0.00 1.11 0.00 0.00 32.58 34.18 1xfs s HIS 135 CO 0.19 -0.37 1.04 -2.95 -0.85 0.00 0.00 174.74 171.79 1xfs h ASN 136 N 2.00 0.00 -5.16 1.40 -0.00 -1.85 -3.46 115.58 108.51 1xfs h ASN 136 Ca -0.23 0.00 -0.09 0.00 -0.00 0.00 0.00 56.30 55.98 1xfs h ASN 136 Cb 1.20 0.00 -0.14 0.00 -0.00 0.00 0.00 38.32 39.38 1xfs h ASN 136 CO 0.27 0.38 -0.38 0.42 -0.00 0.00 0.00 177.43 178.11 1xfs s THR 137 N -3.06 0.15 0.32 6.14 -4.23 -1.26 -5.05 115.64 108.65 1xfs s THR 137 Ca -0.00 -1.19 0.00 0.00 -1.18 0.00 0.00 61.69 59.32 1xfs s THR 137 Cb 0.08 -1.34 0.23 0.00 1.34 0.00 0.00 72.50 72.82 1xfs s THR 137 CO 0.79 -0.66 1.95 -0.65 -0.54 0.00 0.00 174.62 175.51 1xfs h PRO 138 N 2.77 0.88 -0.70 3.99 0.11 -1.94 -1.82 132.00 135.30 1xfs h PRO 138 Ca -0.34 -0.08 -0.01 0.00 0.11 0.00 0.00 66.00 65.68 1xfs h PRO 138 Cb 1.20 -0.18 -0.03 0.00 0.11 0.00 0.00 31.00 32.09 1xfs h PRO 138 CO 0.56 0.64 0.39 0.78 -0.21 0.00 0.00 178.00 180.17 1xfs h GLY 139 N 0.94 1.02 1.32 -0.55 0.00 -1.97 0.13 103.07 103.97 1xfs h GLY 139 Ca 0.23 -0.44 -0.19 0.00 0.00 0.00 0.00 47.33 46.93 1xfs h GLY 139 CO -0.04 0.42 -0.67 1.46 0.00 0.00 0.00 176.54 177.71 1xfs h GLN 140 N 0.96 0.68 -0.19 4.80 1.08 -1.81 -0.55 115.11 120.08 1xfs h GLN 140 Ca 0.25 -0.50 -0.01 0.00 -1.45 0.00 0.00 58.65 56.94 1xfs h GLN 140 Cb 0.00 0.09 -0.01 0.00 -0.05 0.00 0.00 27.48 27.51 1xfs h GLN 140 CO -0.04 1.12 0.08 -0.09 -0.95 0.00 0.00 178.83 178.95 1xfs h ARG 141 N 0.49 0.29 -0.75 1.46 2.43 -0.75 -1.06 114.38 116.49 1xfs h ARG 141 Ca -0.02 -0.05 -0.00 0.00 -0.81 0.00 0.00 59.98 59.09 1xfs h ARG 141 Cb 1.27 -0.05 -0.04 0.00 -0.42 0.00 0.00 29.97 30.73 1xfs h ARG 141 CO 0.13 0.36 0.45 -0.22 -1.51 0.00 0.00 179.97 179.18 1xfs h LYS 142 N 0.16 1.02 -0.85 0.20 1.63 -0.73 -2.20 116.57 115.80 1xfs h LYS 142 Ca 0.06 -0.09 0.00 0.00 -0.85 0.00 0.00 60.65 59.77 1xfs h LYS 142 Cb 0.18 -0.21 -0.04 0.00 -0.60 0.00 0.00 32.23 31.55 1xfs h LYS 142 CO -0.01 0.72 0.53 1.25 -3.45 0.00 0.00 179.45 178.50 1xfs h LEU 143 N 1.03 1.00 -1.08 5.20 5.85 -0.78 -1.30 115.31 125.22 1xfs h LEU 143 Ca 0.27 -0.05 -0.05 0.00 0.84 0.00 0.00 57.88 58.89 1xfs h LEU 143 Cb -0.04 -0.25 -0.02 0.00 0.37 0.00 0.00 40.66 40.72 1xfs h LEU 143 CO -0.05 0.75 0.09 -0.74 -0.34 0.00 0.00 178.44 178.15 1xfs h HIS 144 N 1.16 0.77 -0.47 1.25 2.76 -0.72 -2.35 115.15 117.54 1xfs h HIS 144 Ca 0.31 -0.07 -0.04 0.00 -2.20 0.00 0.00 60.37 58.37 1xfs h HIS 144 Cb -0.09 -0.22 -0.02 0.00 1.55 0.00 0.00 27.41 28.63 1xfs h HIS 144 CO -0.01 0.67 0.14 0.93 -1.30 0.00 0.00 177.93 178.37 1xfs h GLU 145 N 0.71 0.73 -2.35 5.26 5.08 -0.75 -2.64 114.58 120.63 1xfs h GLU 145 Ca 0.16 -0.16 -0.12 0.00 -1.00 0.00 0.00 59.36 58.23 1xfs h GLU 145 Cb 0.31 -0.11 -0.05 0.00 0.50 0.00 0.00 28.75 29.41 1xfs h GLU 145 CO 0.00 0.70 -0.07 0.39 -1.00 0.00 0.00 179.01 179.03 1xfs n GLU 146 N -4.52 1.30 -2.65 2.33 1.02 -0.57 -3.99 120.64 113.55 1xfs n GLU 146 Ca 0.01 -0.65 -0.01 0.00 -0.02 0.00 0.00 57.16 56.50 1xfs n GLU 146 Cb 0.19 -1.82 0.07 0.00 -0.02 0.00 0.00 31.44 29.86 1xfs n GLU 146 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1xfs n GLY 148 N 2.68 1.78 0.40 0.62 0.00 -1.11 -5.07 105.19 104.47 1xfs n GLY 148 Ca 0.28 -0.75 -0.18 0.00 0.00 0.00 0.00 46.02 45.37 1xfs n GLY 148 CO 0.00 0.00 0.00 -2.75 0.00 0.00 0.00 173.32 170.57 1xfs h PHE 149 N 1.96 -0.91 -0.06 1.61 3.04 -1.60 0.31 116.94 121.29 1xfs h PHE 149 Ca -0.25 -0.02 0.03 0.00 3.98 0.00 0.00 57.97 61.71 1xfs h PHE 149 Cb 1.32 0.30 -0.04 0.00 2.56 0.00 0.00 35.95 40.10 1xfs h PHE 149 CO 0.29 -0.55 -0.15 1.25 -2.02 0.00 0.00 178.31 177.13 1xfs h HIS 150 N -1.02 -0.38 -0.07 0.41 2.76 -1.87 0.21 115.15 115.20 1xfs h HIS 150 Ca -0.10 0.02 -0.01 0.00 -2.20 0.00 0.00 60.37 58.08 1xfs h HIS 150 Cb 0.76 0.18 -0.00 0.00 1.55 0.00 0.00 27.41 29.89 1xfs h HIS 150 CO -0.02 -0.22 0.01 1.49 -1.30 0.00 0.00 177.93 177.90 1xfs h GLU 151 N -0.22 0.11 0.56 5.26 4.81 -1.96 -0.61 114.58 122.54 1xfs h GLU 151 Ca 0.07 -0.03 -0.02 0.00 -0.13 0.00 0.00 59.36 59.25 1xfs h GLU 151 Cb 0.31 -0.01 -0.01 0.00 0.63 0.00 0.00 28.75 29.67 1xfs h GLU 151 CO -0.18 0.34 -0.39 0.78 -0.73 0.00 0.00 179.01 178.82 1xfs h GLY 152 N -0.13 -1.02 1.19 1.92 0.00 -0.20 -0.16 103.07 104.66 1xfs h GLY 152 Ca 0.02 0.44 -0.01 0.00 0.00 0.00 0.00 47.33 47.78 1xfs h GLY 152 CO 0.00 -0.36 0.43 1.49 0.00 0.00 0.00 176.54 178.10 1xfs h TRP 153 N -0.92 1.05 -0.89 5.60 4.06 -0.65 -1.84 115.95 122.36 1xfs h TRP 153 Ca -0.06 -0.02 0.01 0.00 2.06 0.00 0.00 58.89 60.87 1xfs h TRP 153 Cb 0.76 -0.34 -0.04 0.00 -1.00 0.00 0.00 29.16 28.54 1xfs h TRP 153 CO -0.14 0.72 0.59 0.78 -3.56 0.00 0.00 178.44 176.83 1xfs h GLY 154 N 1.11 1.26 1.23 1.49 0.00 -0.86 -2.15 103.07 105.15 1xfs h GLY 154 Ca 0.27 -0.48 -0.10 0.00 0.00 0.00 0.00 47.33 47.03 1xfs h GLY 154 CO -0.05 0.47 -0.08 -0.84 0.00 0.00 0.00 176.54 176.05 1xfs h THR 155 N 1.21 1.26 -0.53 4.70 2.02 -0.43 -2.64 112.91 118.50 1xfs h THR 155 Ca 0.33 -1.18 -0.07 0.00 0.77 0.00 0.00 66.41 66.26 1xfs h THR 155 Cb -0.13 0.95 -0.02 0.00 -1.74 0.00 0.00 68.15 67.21 1xfs h THR 155 CO -0.07 0.41 0.06 0.71 0.37 0.00 0.00 175.52 177.01 1xfs h THR 156 N 0.82 1.24 -0.40 3.16 1.35 -0.83 -1.21 112.91 117.04 1xfs h THR 156 Ca 0.14 -0.95 -0.09 0.00 -0.55 0.00 0.00 66.41 64.96 1xfs h THR 156 Cb 0.59 0.77 -0.02 0.00 -1.73 0.00 0.00 68.15 67.76 1xfs h THR 156 CO 0.04 0.34 -0.13 0.40 -0.25 0.00 0.00 175.52 175.93 1xfs h ILE 157 N 0.81 1.26 -0.64 6.82 1.08 -1.25 -0.16 117.51 125.43 1xfs h ILE 157 Ca 0.17 -1.16 -0.09 0.00 -0.39 0.00 0.00 64.86 63.39 1xfs h ILE 157 Cb 0.40 1.09 -0.02 0.00 -3.07 0.00 0.00 36.82 35.21 1xfs h ILE 157 CO 0.01 0.39 0.06 0.74 -0.69 0.00 0.00 178.15 178.66 1xfs h THR 158 N 0.65 1.26 -0.37 -0.27 2.02 -1.07 -1.45 112.91 113.69 1xfs h THR 158 Ca 0.11 -1.09 -0.08 0.00 0.77 0.00 0.00 66.41 66.12 1xfs h THR 158 Cb 0.59 0.71 -0.02 0.00 -1.74 0.00 0.00 68.15 67.69 1xfs h THR 158 CO 0.04 0.40 -0.10 1.56 0.37 0.00 0.00 175.52 177.79 1xfs h GLN 159 N 1.00 0.64 0.14 6.66 4.20 -0.81 -1.98 115.11 124.96 1xfs h GLN 159 Ca 0.19 -0.20 -0.01 0.00 0.06 0.00 0.00 58.65 58.70 1xfs h GLN 159 Cb 0.50 -0.06 0.00 0.00 0.30 0.00 0.00 27.48 28.21 1xfs h GLN 159 CO 0.02 0.74 -0.07 1.25 -0.67 0.00 0.00 178.83 180.10 1xfs h LEU 160 N 0.59 -0.16 -1.01 1.46 5.85 -0.55 -1.09 115.31 120.40 1xfs h LEU 160 Ca 0.11 -0.14 0.03 0.00 0.84 0.00 0.00 57.88 58.71 1xfs h LEU 160 Cb 0.53 0.04 -0.06 0.00 0.37 0.00 0.00 40.66 41.54 1xfs h LEU 160 CO 0.03 0.05 0.66 -0.08 -0.34 0.00 0.00 178.44 178.76 1xfs h GLU 161 N -0.37 1.28 -0.74 1.25 4.81 -1.18 -1.38 114.58 118.24 1xfs h GLU 161 Ca -0.02 -0.08 -0.06 0.00 -0.13 0.00 0.00 59.36 59.08 1xfs h GLU 161 Cb 0.30 -0.29 -0.03 0.00 0.63 0.00 0.00 28.75 29.36 1xfs h GLU 161 CO 0.03 0.84 0.25 1.49 -0.73 0.00 0.00 179.01 180.89 1xfs h GLU 162 N 1.31 1.15 -0.04 1.92 4.81 -1.21 -2.51 114.58 120.02 1xfs h GLU 162 Ca 0.39 -0.24 -0.00 0.00 -0.13 0.00 0.00 59.36 59.38 1xfs h GLU 162 Cb -0.06 -0.17 -0.00 0.00 0.63 0.00 0.00 28.75 29.15 1xfs h GLU 162 CO -0.11 0.97 0.00 1.25 -0.73 0.00 0.00 179.01 180.39 1xfs h LEU 163 N 1.10 0.06 -1.45 1.64 5.85 -0.49 -3.11 115.31 118.91 1xfs h LEU 163 Ca 0.24 -0.28 -0.04 0.00 0.84 0.00 0.00 57.88 58.64 1xfs h LEU 163 Cb 0.29 -0.02 -0.01 0.00 0.37 0.00 0.00 40.66 41.29 1xfs h LEU 163 CO -0.01 0.32 -0.10 -0.07 -0.34 0.00 0.00 178.44 178.25 1xfs h LEU 164 N -0.21 0.23 -0.65 2.25 3.38 -1.25 -1.59 115.31 117.47 1xfs h LEU 164 Ca 0.01 -0.04 -0.13 0.00 0.09 0.00 0.00 57.88 57.81 1xfs h LEU 164 Cb 0.29 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 40.97 1xfs h LEU 164 CO 0.00 0.36 -0.32 0.11 0.09 0.00 0.00 178.44 178.68 1xfs h LYS 165 N 0.23 0.71 0.00 1.13 1.57 -1.44 0.27 116.57 119.05 1xfs h LYS 165 Ca 0.05 -0.33 -0.04 0.00 -1.87 0.00 0.00 60.65 58.47 1xfs h LYS 165 Cb 0.32 -0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.62 1xfs h LYS 165 CO 0.02 0.93 -0.82 1.96 -0.57 0.00 0.00 179.45 180.97 1xfs h GLN 166 N 0.60 0.00 -0.02 3.15 1.08 -1.43 -3.28 115.11 115.21 1xfs h GLN 166 Ca 0.07 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.27 1xfs h GLN 166 Cb 0.84 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.27 1xfs h GLN 166 CO 0.07 0.09 -0.38 -1.91 -0.95 0.00 0.00 178.83 175.75 1xfs n GLU 167 N -2.85 1.38 -0.18 1.46 4.07 -0.62 -4.52 120.64 119.39 1xfs n GLU 167 Ca -0.01 -1.13 -0.02 0.00 -0.06 0.00 0.00 57.16 55.94 1xfs n GLU 167 Cb 0.61 -1.48 0.05 0.00 -0.06 0.00 0.00 31.44 30.56 1xfs n GLU 167 CO 0.00 0.00 0.00 -0.22 -0.06 0.00 0.00 177.13 176.85 1xfs h LYS 168 N 2.76 0.02 -0.01 5.31 3.64 -1.00 -2.29 116.57 124.99 1xfs h LYS 168 Ca 0.00 -0.00 0.02 0.00 -1.27 0.00 0.00 60.65 59.40 1xfs h LYS 168 Cb 0.78 -0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 32.58 1xfs h LYS 168 CO 0.00 0.01 -0.08 0.00 -2.27 0.00 0.00 179.45 177.11 1xfs h ALA 169 N 1.54 -0.08 0.00 5.00 0.00 -1.82 -3.51 119.26 120.39 1xfs h ALA 169 Ca 0.27 0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.19 1xfs h ALA 169 Cb 0.41 0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.35 1xfs h ALA 169 CO -0.55 -0.57 0.00 0.98 0.00 0.00 0.00 179.25 179.11