#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xko n MET 1 N 0.00 0.00 -0.16 2.12 2.00 -1.26 -5.08 117.12 114.74 1xko n MET 1 Ca 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 57.70 57.66 1xko n MET 1 Cb 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 33.22 33.20 1xko n MET 1 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 175.97 172.50 1xko n ASP 2 N 0.00 0.03 -0.06 7.83 -0.08 -1.26 -4.71 116.55 118.30 1xko n ASP 2 Ca 0.00 0.02 0.20 0.00 -1.51 0.00 0.00 54.79 53.50 1xko n ASP 2 Cb 0.00 -0.10 0.65 0.00 2.34 0.00 0.00 41.12 44.01 1xko n ASP 2 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1xko h ALA 3 N 1.28 2.45 0.00 -1.67 0.00 -2.00 0.87 119.26 120.19 1xko h ALA 3 Ca -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.87 1xko h ALA 3 Cb 0.14 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 17.95 1xko h ALA 3 CO 0.15 -0.63 -0.10 -0.09 0.00 0.00 0.00 179.25 178.58 1xko h ARG 4 N 0.10 0.00 0.20 0.00 2.43 -2.00 -1.25 114.38 113.86 1xko h ARG 4 Ca 0.30 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.46 1xko h ARG 4 Cb 1.06 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.61 1xko h ARG 4 CO -0.03 0.10 -0.10 0.82 -1.51 0.00 0.00 179.97 179.25 1xko h ILE 5 N 0.00 0.87 -0.34 1.20 2.04 -1.14 -3.18 117.51 116.96 1xko h ILE 5 Ca -0.00 -0.85 0.06 0.00 1.00 0.00 0.00 64.86 65.07 1xko h ILE 5 Cb 0.46 1.33 -0.06 0.00 -0.74 0.00 0.00 36.82 37.81 1xko h ILE 5 CO 0.01 0.18 -0.02 0.58 0.00 0.00 0.00 178.15 178.90 1xko h VAL 6 N -0.73 0.73 -0.86 1.67 2.07 -1.37 -2.19 116.25 115.57 1xko h VAL 6 Ca -0.03 -0.02 0.08 0.00 0.82 0.00 0.00 66.70 67.54 1xko h VAL 6 Cb 0.50 0.65 -0.06 0.00 -1.52 0.00 0.00 31.29 30.86 1xko h VAL 6 CO 0.05 0.01 0.56 0.78 0.02 0.00 0.00 177.57 178.99 1xko h ASN 7 N 0.07 0.81 1.49 0.57 4.21 -1.31 0.18 115.58 121.60 1xko h ASN 7 Ca 0.16 0.01 -0.09 0.00 1.21 0.00 0.00 56.30 57.59 1xko h ASN 7 Cb 0.23 -0.16 -0.01 0.00 -1.12 0.00 0.00 38.32 37.26 1xko h ASN 7 CO -0.29 0.51 -0.52 0.00 -1.29 0.00 0.00 177.43 175.83 1xko h ALA 8 N 1.55 0.71 -0.04 -0.83 0.00 -1.48 0.34 119.26 119.51 1xko h ALA 8 Ca 0.38 -0.41 -0.07 0.00 0.00 0.00 0.00 54.91 54.81 1xko h ALA 8 Cb 0.29 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.05 1xko h ALA 8 CO -0.15 0.54 -0.23 -0.07 0.00 0.00 0.00 179.25 179.34 1xko h LEU 9 N 0.00 0.27 -0.25 0.00 4.07 -0.60 -1.65 115.31 117.14 1xko h LEU 9 Ca -0.02 -0.68 -0.21 0.00 0.08 0.00 0.00 57.88 57.06 1xko h LEU 9 Cb 1.34 -0.08 -0.01 0.00 1.08 0.00 0.00 40.66 42.99 1xko h LEU 9 CO 0.05 0.91 -0.89 0.40 -1.08 0.00 0.00 178.44 177.83 1xko h ILE 10 N -0.35 1.47 0.00 1.22 2.04 -0.77 -3.19 117.51 117.92 1xko h ILE 10 Ca -0.02 -2.56 -0.05 0.00 1.00 0.00 0.00 64.86 63.23 1xko h ILE 10 Cb 0.91 2.45 -0.01 0.00 -0.74 0.00 0.00 36.82 39.43 1xko h ILE 10 CO 0.05 0.75 -0.24 1.23 0.00 0.00 0.00 178.15 179.94 1xko h GLY 11 N 1.67 0.00 0.77 5.37 0.00 -0.95 -1.75 103.07 108.18 1xko h GLY 11 Ca -0.05 0.00 -0.10 0.00 0.00 0.00 0.00 47.33 47.18 1xko h GLY 11 CO 0.14 0.00 -0.29 1.48 0.00 0.00 0.00 176.54 177.87 1xko h SER 12 N 0.00 0.48 -0.33 0.19 4.64 -1.28 -1.56 113.55 115.68 1xko h SER 12 Ca -0.00 -0.57 -0.04 0.00 -0.47 0.00 0.00 61.79 60.71 1xko h SER 12 Cb 0.58 -0.14 -0.01 0.00 -0.31 0.00 0.00 62.40 62.52 1xko h SER 12 CO 0.03 0.96 0.07 0.58 -0.87 0.00 0.00 176.83 177.60 1xko h VAL 13 N 0.01 1.23 0.28 0.95 2.07 -1.57 -0.43 116.25 118.78 1xko h VAL 13 Ca -0.00 -0.78 -0.00 0.00 0.82 0.00 0.00 66.70 66.74 1xko h VAL 13 Cb 0.90 1.11 -0.02 0.00 -1.52 0.00 0.00 31.29 31.76 1xko h VAL 13 CO 0.06 0.26 -0.25 0.22 0.02 0.00 0.00 177.57 177.89 1xko h TYR 14 N 0.37 -0.66 -0.18 1.57 5.03 -1.36 -1.26 116.97 120.47 1xko h TYR 14 Ca 0.10 0.00 -0.04 0.00 2.58 0.00 0.00 58.73 61.37 1xko h TYR 14 Cb 0.32 0.25 -0.01 0.00 1.55 0.00 0.00 36.73 38.84 1xko h TYR 14 CO 0.02 -0.37 -0.06 0.93 -1.32 0.00 0.00 178.16 177.36 1xko h GLU 15 N -0.55 0.28 -0.18 1.82 5.08 -1.24 -1.27 114.58 118.53 1xko h GLU 15 Ca -0.01 -0.05 -0.07 0.00 -1.00 0.00 0.00 59.36 58.22 1xko h GLU 15 Cb 0.49 -0.04 -0.00 0.00 0.50 0.00 0.00 28.75 29.70 1xko h GLU 15 CO -0.04 0.36 -0.16 1.15 -1.00 0.00 0.00 179.01 179.33 1xko h THR 16 N 0.27 1.33 -0.80 1.13 2.02 -0.78 -1.46 112.91 114.62 1xko h THR 16 Ca 0.06 -1.30 0.04 0.00 0.77 0.00 0.00 66.41 65.98 1xko h THR 16 Cb 0.29 1.79 -0.05 0.00 -1.74 0.00 0.00 68.15 68.44 1xko h THR 16 CO 0.01 0.39 0.53 0.40 0.37 0.00 0.00 175.52 177.22 1xko h ILE 17 N 0.08 1.11 -0.22 3.11 2.04 -0.84 0.33 117.51 123.12 1xko h ILE 17 Ca 0.03 -0.33 -0.11 0.00 1.00 0.00 0.00 64.86 65.45 1xko h ILE 17 Cb 0.68 0.06 -0.00 0.00 -0.74 0.00 0.00 36.82 36.83 1xko h ILE 17 CO 0.04 0.18 -0.31 -0.09 0.00 0.00 0.00 178.15 177.97 1xko h ARG 18 N 0.96 0.61 0.12 2.37 1.12 -1.11 -1.55 114.38 116.90 1xko h ARG 18 Ca 0.32 -0.35 -0.27 0.00 -1.11 0.00 0.00 59.98 58.57 1xko h ARG 18 Cb 0.08 0.03 0.03 0.00 -0.01 0.00 0.00 29.97 30.09 1xko h ARG 18 CO -0.10 0.96 -1.12 -0.44 -3.11 0.00 0.00 179.97 176.16 1xko h ASP 19 N 0.30 0.77 0.00 -3.80 3.32 -0.84 -3.04 116.42 113.14 1xko h ASP 19 Ca 0.03 -0.84 -0.05 0.00 0.02 0.00 0.00 57.03 56.18 1xko h ASP 19 Cb 0.89 -0.24 -0.01 0.00 0.22 0.00 0.00 39.33 40.18 1xko h ASP 19 CO 0.07 1.54 -0.34 0.58 -1.72 0.00 0.00 179.24 179.37 1xko h VAL 20 N 0.11 0.90 0.00 -1.35 2.07 -0.46 -3.36 116.25 114.16 1xko h VAL 20 Ca -0.17 -1.78 0.00 0.00 0.82 0.00 0.00 66.70 65.57 1xko h VAL 20 Cb 1.82 1.80 0.00 0.00 -1.52 0.00 0.00 31.29 33.39 1xko h VAL 20 CO 0.21 0.30 -0.00 0.18 0.02 0.00 0.00 177.57 178.29 1xko n LEU 21 N -4.62 0.14 -0.92 2.57 4.77 -0.60 -4.38 117.00 113.97 1xko n LEU 21 Ca -0.12 0.51 -0.12 0.00 -0.03 0.00 0.00 56.01 56.25 1xko n LEU 21 Cb 0.37 -0.47 -0.05 0.00 -2.33 0.00 0.00 43.42 40.94 1xko n LEU 21 CO 0.19 -0.03 -0.11 0.61 -1.33 0.00 0.00 177.39 176.71 1xko n GLY 22 N 1.47 1.29 3.26 -0.72 0.00 -1.10 -4.81 105.19 104.58 1xko n GLY 22 Ca 0.07 -0.39 -0.14 0.00 0.00 0.00 0.00 46.02 45.56 1xko n GLY 22 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 1xko s ILE 23 N -2.40 0.85 -0.43 -0.61 -4.36 -1.25 -5.02 121.20 107.99 1xko s ILE 23 Ca 0.00 -2.00 -0.20 0.00 -0.26 0.00 0.00 60.65 58.19 1xko s ILE 23 Cb 0.00 -2.10 0.02 0.00 1.25 0.00 0.00 42.46 41.63 1xko s ILE 23 CO 0.00 -0.51 0.61 -1.61 0.24 0.00 0.00 174.94 173.67 1xko s GLU 24 N -3.87 3.29 0.50 0.37 0.41 -1.26 -3.88 118.70 114.27 1xko s GLU 24 Ca 0.23 -0.39 -0.15 0.00 -0.41 0.00 0.00 54.97 54.25 1xko s GLU 24 Cb 0.05 -3.94 -0.07 0.00 -1.78 0.00 0.00 34.13 28.39 1xko s GLU 24 CO 0.04 -0.95 0.95 -1.25 -0.49 0.00 0.00 175.26 173.56 1xko s PRO 25 N 2.69 3.88 -0.70 0.39 0.04 -1.26 -4.87 135.00 135.18 1xko s PRO 25 Ca 0.21 0.84 -0.06 0.00 0.04 0.00 0.00 61.00 62.03 1xko s PRO 25 Cb -0.15 -2.18 0.18 0.00 0.04 0.00 0.00 34.50 32.40 1xko s PRO 25 CO 0.18 -0.25 0.55 0.21 0.04 0.00 0.00 177.00 177.72 1xko s LYS 26 N -4.13 2.90 -0.60 4.56 2.20 0.26 -4.92 119.74 120.01 1xko s LYS 26 Ca 0.57 -2.56 -0.26 0.00 -0.36 0.00 0.00 55.97 53.35 1xko s LYS 26 Cb -0.10 -3.94 -0.04 0.00 -1.51 0.00 0.00 37.83 32.24 1xko s LYS 26 CO 0.33 -1.21 2.04 0.95 -0.36 0.00 0.00 175.35 177.10 1xko s THR 27 N -0.09 3.25 0.55 3.43 -4.23 -1.26 -2.33 115.64 114.95 1xko s THR 27 Ca 0.18 0.11 -0.09 0.00 -1.18 0.00 0.00 61.69 60.71 1xko s THR 27 Cb -0.17 -3.65 0.14 0.00 1.34 0.00 0.00 72.50 70.16 1xko s THR 27 CO -0.05 -0.63 0.30 0.61 -0.54 0.00 0.00 174.62 174.31 1xko n GLY 28 N 5.88 -3.31 3.68 3.99 0.00 -0.37 -4.92 105.19 110.14 1xko n GLY 28 Ca 0.27 -1.08 -0.42 0.00 0.00 0.00 0.00 46.02 44.78 1xko n GLY 28 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1xko s LYS 29 N -3.43 4.29 1.07 1.61 2.20 -1.26 -4.72 119.74 119.49 1xko s LYS 29 Ca 0.24 1.83 -0.16 0.00 -0.36 0.00 0.00 55.97 57.52 1xko s LYS 29 Cb -0.04 -3.62 0.11 0.00 -1.51 0.00 0.00 37.83 32.77 1xko s LYS 29 CO 0.20 -0.57 0.31 -2.30 -0.36 0.00 0.00 175.35 172.63 1xko n PRO 30 N 5.59 -1.27 -3.61 4.03 -0.02 -1.26 -4.59 135.00 133.87 1xko n PRO 30 Ca 0.13 -0.34 -0.10 0.00 -2.02 0.00 0.00 63.50 61.17 1xko n PRO 30 Cb 0.45 -1.84 -0.06 0.00 -0.02 0.00 0.00 33.50 32.02 1xko n PRO 30 CO 0.00 0.00 0.00 0.45 1.98 0.00 0.00 175.50 177.93 1xko s SER 31 N -2.01 -0.41 -0.50 2.55 0.15 -0.56 -4.99 113.70 107.93 1xko s SER 31 Ca 0.58 0.67 -0.14 0.00 0.70 0.00 0.00 55.95 57.76 1xko s SER 31 Cb -0.17 0.63 0.11 0.00 -1.71 0.00 0.00 66.02 64.88 1xko s SER 31 CO 0.66 -0.22 0.43 -0.89 1.20 0.00 0.00 173.24 174.42 1xko s THR 32 N -0.29 5.02 0.30 6.45 2.01 -1.26 0.29 115.64 128.15 1xko s THR 32 Ca 0.01 -1.40 -0.02 0.00 0.31 0.00 0.00 61.69 60.59 1xko s THR 32 Cb -0.03 -4.15 -0.04 0.00 0.01 0.00 0.00 72.50 68.28 1xko s THR 32 CO -0.03 -0.75 0.52 0.68 -0.69 0.00 0.00 174.62 174.35 1xko s VAL 33 N 1.57 5.09 0.19 3.82 -7.23 -1.05 -4.97 120.40 117.81 1xko s VAL 33 Ca 0.04 -0.20 0.09 0.00 -1.81 0.00 0.00 61.98 60.10 1xko s VAL 33 Cb -0.27 -3.78 -0.10 0.00 0.56 0.00 0.00 36.38 32.78 1xko s VAL 33 CO 0.04 -0.39 1.46 0.77 -0.31 0.00 0.00 175.10 176.67 1xko h SER 34 N 1.39 0.00 0.00 4.85 4.64 -1.97 -3.36 113.55 119.09 1xko h SER 34 Ca -0.48 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.84 1xko h SER 34 Cb 1.20 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.29 1xko h SER 34 CO 0.65 0.78 0.00 0.00 -0.87 0.00 0.00 176.83 177.39 1xko n HIS 35 N -3.58 0.00 -3.78 4.77 -0.00 -1.26 -4.89 115.22 106.48 1xko n HIS 35 Ca -0.01 0.00 -0.26 0.00 -0.00 0.00 0.00 57.72 57.46 1xko n HIS 35 Cb 0.76 0.00 -0.17 0.00 -0.00 0.00 0.00 29.99 30.58 1xko n HIS 35 CO 0.00 0.00 0.00 0.42 -0.00 0.00 0.00 176.34 176.76 1xko s ILE 36 N -0.20 0.55 -1.10 0.61 1.01 -1.26 -4.99 121.20 115.81 1xko s ILE 36 Ca 0.00 -0.25 -0.09 0.00 0.00 0.00 0.00 60.65 60.31 1xko s ILE 36 Cb 0.00 -0.84 0.28 0.00 0.01 0.00 0.00 42.46 41.91 1xko s ILE 36 CO 0.00 0.07 1.10 -1.61 0.00 0.00 0.00 174.94 174.49 1xko s GLU 37 N 1.88 4.17 -0.37 2.79 0.41 -1.26 -4.56 118.70 121.76 1xko s GLU 37 Ca 0.02 -3.20 -0.26 0.00 -0.41 0.00 0.00 54.97 51.12 1xko s GLU 37 Cb -0.14 -4.54 0.02 0.00 -1.78 0.00 0.00 34.13 27.68 1xko s GLU 37 CO -0.07 -1.24 0.93 0.42 -0.49 0.00 0.00 175.26 174.81 1xko s ILE 38 N -1.23 4.58 -0.50 -1.63 1.09 -1.26 -4.90 121.20 117.35 1xko s ILE 38 Ca 0.30 1.20 0.03 0.00 -1.10 0.00 0.00 60.65 61.08 1xko s ILE 38 Cb -0.10 -4.34 0.56 0.00 -1.06 0.00 0.00 42.46 37.52 1xko s ILE 38 CO -0.08 -0.54 1.87 -2.65 -0.10 0.00 0.00 174.94 173.44 1xko n PRO 39 N 6.79 2.43 -4.53 2.79 -0.02 -1.26 -4.64 135.00 136.56 1xko n PRO 39 Ca 0.07 -3.20 -0.25 0.00 -2.02 0.00 0.00 63.50 58.11 1xko n PRO 39 Cb 0.48 -2.18 -0.11 0.00 -0.02 0.00 0.00 33.50 31.67 1xko n PRO 39 CO 0.00 0.00 0.00 -1.01 1.98 0.00 0.00 175.50 176.47 1xko s HIS 40 N -3.50 2.28 -0.40 6.00 3.76 -1.26 -4.68 115.29 117.48 1xko s HIS 40 Ca 0.58 -0.64 0.11 0.00 -0.15 0.00 0.00 55.06 54.96 1xko s HIS 40 Cb 0.48 -1.41 -0.13 0.00 1.11 0.00 0.00 32.58 32.63 1xko s HIS 40 CO 0.05 0.42 0.41 0.43 -0.85 0.00 0.00 174.74 175.20 1xko n SER 41 N -0.78 0.95 -3.91 1.40 7.64 -0.96 -3.48 113.62 114.48 1xko n SER 41 Ca -0.05 -0.59 -0.24 0.00 1.01 0.00 0.00 58.87 59.01 1xko n SER 41 Cb 0.65 1.12 -0.17 0.00 -1.01 0.00 0.00 64.21 64.79 1xko n SER 41 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 1xko s LEU 42 N -2.80 1.24 -0.00 -3.43 1.43 -0.86 -1.04 118.68 113.21 1xko s LEU 42 Ca 0.02 -0.21 0.05 0.00 -1.03 0.00 0.00 54.13 52.96 1xko s LEU 42 Cb 0.08 -0.65 -0.01 0.00 0.03 0.00 0.00 46.19 45.63 1xko s LEU 42 CO 0.45 -0.07 -0.16 0.68 0.23 0.00 0.00 176.35 177.48 1xko s VAL 43 N 1.26 1.26 -0.16 -1.59 -7.23 -0.04 -1.72 120.40 112.17 1xko s VAL 43 Ca -0.05 -0.74 0.01 0.00 -1.81 0.00 0.00 61.98 59.39 1xko s VAL 43 Cb -0.14 -1.06 0.02 0.00 0.56 0.00 0.00 36.38 35.76 1xko s VAL 43 CO -0.02 0.30 -0.19 -0.89 -0.31 0.00 0.00 175.10 173.99 1xko s THR 44 N -0.45 1.95 -0.17 5.32 2.01 -0.44 -0.93 115.64 122.93 1xko s THR 44 Ca 0.06 -0.88 -0.04 0.00 0.31 0.00 0.00 61.69 61.14 1xko s THR 44 Cb -0.06 -1.76 -0.02 0.00 0.01 0.00 0.00 72.50 70.66 1xko s THR 44 CO -0.00 0.52 -0.04 -0.69 -0.69 0.00 0.00 174.62 173.72 1xko s VAL 45 N 1.23 3.81 -0.26 3.82 1.01 0.11 -2.51 120.40 127.62 1xko s VAL 45 Ca 0.02 -0.38 0.01 0.00 0.00 0.00 0.00 61.98 61.64 1xko s VAL 45 Cb -0.13 -2.68 0.07 0.00 0.00 0.00 0.00 36.38 33.63 1xko s VAL 45 CO -0.10 0.48 -0.02 -0.63 0.00 0.00 0.00 175.10 174.83 1xko s ILE 46 N 0.55 1.58 0.44 2.22 1.01 -0.31 -1.25 121.20 125.45 1xko s ILE 46 Ca -0.03 -1.43 -0.21 0.00 0.00 0.00 0.00 60.65 58.98 1xko s ILE 46 Cb -0.14 -1.93 -0.10 0.00 0.01 0.00 0.00 42.46 40.30 1xko s ILE 46 CO 0.03 -0.25 1.00 -0.83 0.00 0.00 0.00 174.94 174.88 1xko s GLY 47 N 1.34 2.50 -0.04 6.18 0.00 -1.26 -0.09 107.32 115.95 1xko s GLY 47 Ca -0.01 0.53 0.03 0.00 0.00 0.00 0.00 44.72 45.26 1xko s GLY 47 CO -0.09 0.85 -0.13 -0.42 0.00 0.00 0.00 173.10 173.31 1xko s ILE 48 N -2.01 1.10 0.39 0.90 1.01 0.97 -1.41 121.20 122.16 1xko s ILE 48 Ca 0.63 -0.53 0.03 0.00 0.00 0.00 0.00 60.65 60.78 1xko s ILE 48 Cb -0.14 -0.97 -0.01 0.00 0.01 0.00 0.00 42.46 41.35 1xko s ILE 48 CO 0.18 0.33 0.11 0.35 0.00 0.00 0.00 174.94 175.91 1xko n THR 49 N 3.31 0.00 0.00 2.92 -2.24 -0.72 -1.81 114.28 115.75 1xko n THR 49 Ca -0.19 -2.18 0.00 0.00 -2.27 0.00 0.00 64.05 59.41 1xko n THR 49 Cb 0.53 0.72 0.00 0.00 -2.10 0.00 0.00 70.33 69.48 1xko n THR 49 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1xko n GLY 50 N -0.54 1.74 0.08 3.38 0.00 -1.26 -2.02 105.19 106.56 1xko n GLY 50 Ca -0.08 -0.66 -0.03 0.00 0.00 0.00 0.00 46.02 45.25 1xko n GLY 50 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 1xko h GLY 51 N 0.00 -0.95 -4.54 -0.02 0.00 -1.80 -3.42 103.07 92.35 1xko h GLY 51 Ca 0.00 0.42 -0.59 0.00 0.00 0.00 0.00 47.33 47.16 1xko h GLY 51 CO 0.00 -0.34 -0.29 -0.26 0.00 0.00 0.00 176.54 175.65 1xko s ILE 52 N -3.46 5.15 -0.09 2.60 -4.36 -1.26 -5.09 121.20 114.68 1xko s ILE 52 Ca -0.03 0.29 0.03 0.00 -0.26 0.00 0.00 60.65 60.68 1xko s ILE 52 Cb 0.01 -3.63 0.01 0.00 1.25 0.00 0.00 42.46 40.10 1xko s ILE 52 CO 0.10 0.22 -0.19 -1.61 0.24 0.00 0.00 174.94 173.71 1xko s GLU 53 N -2.11 2.46 0.00 0.37 2.02 -1.26 -3.43 118.70 116.75 1xko s GLU 53 Ca 0.35 -0.67 0.00 0.00 0.02 0.00 0.00 54.97 54.67 1xko s GLU 53 Cb -0.13 -1.94 0.00 0.00 0.10 0.00 0.00 34.13 32.16 1xko s GLU 53 CO 0.20 0.08 0.00 0.41 0.02 0.00 0.00 175.26 175.96 1xko n GLY 54 N 3.76 -0.12 3.23 -1.39 0.00 -0.75 -2.00 105.19 107.93 1xko n GLY 54 Ca -0.20 -0.95 -0.13 0.00 0.00 0.00 0.00 46.02 44.74 1xko n GLY 54 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1xko s SER 55 N -4.00 -0.15 -0.29 1.61 1.04 -1.06 -0.02 113.70 110.83 1xko s SER 55 Ca 0.00 -0.04 -0.08 0.00 0.48 0.00 0.00 55.95 56.31 1xko s SER 55 Cb 0.00 0.32 -0.01 0.00 0.10 0.00 0.00 66.02 66.43 1xko s SER 55 CO 0.00 -0.50 0.11 -0.22 0.98 0.00 0.00 173.24 173.61 1xko s LEU 56 N -1.61 3.87 -0.10 2.42 2.96 0.87 -2.40 118.68 124.69 1xko s LEU 56 Ca -0.10 -0.48 0.01 0.00 -0.22 0.00 0.00 54.13 53.34 1xko s LEU 56 Cb -0.04 -1.95 0.02 0.00 0.50 0.00 0.00 46.19 44.72 1xko s LEU 56 CO 0.01 -0.15 -0.11 -0.63 -1.32 0.00 0.00 176.35 174.15 1xko s ILE 57 N 1.59 1.22 0.03 6.68 1.01 -0.33 -1.16 121.20 130.24 1xko s ILE 57 Ca 0.05 -0.46 0.07 0.00 0.00 0.00 0.00 60.65 60.30 1xko s ILE 57 Cb -0.17 -1.16 -0.02 0.00 0.01 0.00 0.00 42.46 41.12 1xko s ILE 57 CO 0.05 0.39 -0.20 -0.72 0.00 0.00 0.00 174.94 174.46 1xko s TYR 58 N 1.20 1.75 0.15 3.97 1.13 -1.04 0.71 117.35 125.21 1xko s TYR 58 Ca -0.04 -0.36 -0.07 0.00 -1.41 0.00 0.00 57.07 55.20 1xko s TYR 58 Cb -0.14 -1.07 -0.02 0.00 -1.10 0.00 0.00 41.96 39.63 1xko s TYR 58 CO -0.03 0.05 0.21 -1.54 -2.51 0.00 0.00 175.55 171.73 1xko s SER 59 N -0.95 0.12 0.18 -0.18 1.04 -0.97 -1.33 113.70 111.62 1xko s SER 59 Ca 0.07 -0.95 -0.24 0.00 0.48 0.00 0.00 55.95 55.32 1xko s SER 59 Cb -0.08 0.39 0.05 0.00 0.10 0.00 0.00 66.02 66.48 1xko s SER 59 CO 0.01 -0.84 0.80 0.72 0.98 0.00 0.00 173.24 174.91 1xko s PHE 60 N -3.98 -0.25 0.99 5.02 -0.12 -0.70 -2.51 117.98 116.43 1xko s PHE 60 Ca 0.18 -0.07 -0.13 0.00 -0.05 0.00 0.00 56.93 56.86 1xko s PHE 60 Cb 0.05 0.64 0.18 0.00 -0.63 0.00 0.00 43.02 43.26 1xko s PHE 60 CO -0.00 -0.95 1.10 -1.54 -0.05 0.00 0.00 175.22 173.78 1xko s SER 61 N -2.84 2.73 0.34 1.98 1.04 -1.26 -2.03 113.70 113.66 1xko s SER 61 Ca 0.09 1.10 0.10 0.00 0.48 0.00 0.00 55.95 57.72 1xko s SER 61 Cb -0.03 -1.73 0.62 0.00 0.10 0.00 0.00 66.02 64.98 1xko s SER 61 CO -0.00 -3.06 1.78 -1.28 0.98 0.00 0.00 173.24 171.67 1xko h SER 62 N -1.84 0.09 -0.13 7.02 0.87 -1.93 0.15 113.55 117.79 1xko h SER 62 Ca -0.54 -0.03 -0.13 0.00 -1.23 0.00 0.00 61.79 59.86 1xko h SER 62 Cb 1.33 -0.03 0.00 0.00 -0.44 0.00 0.00 62.40 63.27 1xko h SER 62 CO 0.59 0.47 -0.43 -0.08 -0.53 0.00 0.00 176.83 176.84 1xko h GLU 63 N 0.08 0.52 -0.27 2.24 4.81 -2.01 -2.76 114.58 117.19 1xko h GLU 63 Ca 0.01 -0.39 -0.10 0.00 -0.13 0.00 0.00 59.36 58.75 1xko h GLU 63 Cb 0.71 0.07 -0.01 0.00 0.63 0.00 0.00 28.75 30.15 1xko h GLU 63 CO 0.05 1.01 -0.25 1.15 -0.73 0.00 0.00 179.01 180.25 1xko h THR 64 N 0.13 1.27 -0.54 0.32 2.02 -1.90 -2.99 112.91 111.22 1xko h THR 64 Ca -0.02 -1.27 0.01 0.00 0.77 0.00 0.00 66.41 65.90 1xko h THR 64 Cb 1.06 1.33 -0.03 0.00 -1.74 0.00 0.00 68.15 68.78 1xko h THR 64 CO 0.09 0.41 0.35 0.00 0.37 0.00 0.00 175.52 176.74 1xko h ALA 65 N 1.29 0.68 -0.10 6.16 0.00 -0.91 0.11 119.26 126.49 1xko h ALA 65 Ca 0.07 -0.03 -0.00 0.00 0.00 0.00 0.00 54.91 54.94 1xko h ALA 65 Cb 0.67 -0.21 -0.00 0.00 0.00 0.00 0.00 17.79 18.25 1xko h ALA 65 CO 0.05 0.11 0.06 -0.07 0.00 0.00 0.00 179.25 179.40 1xko h LEU 66 N 0.72 0.12 -0.81 0.00 3.38 -1.41 -1.00 115.31 116.32 1xko h LEU 66 Ca 0.20 -0.06 0.10 0.00 0.09 0.00 0.00 57.88 58.20 1xko h LEU 66 Cb -0.07 -0.03 -0.07 0.00 0.09 0.00 0.00 40.66 40.57 1xko h LEU 66 CO -0.05 0.15 0.45 0.11 0.09 0.00 0.00 178.44 179.20 1xko h LYS 67 N 0.09 0.74 0.10 1.13 1.57 -1.33 -0.58 116.57 118.28 1xko h LYS 67 Ca 0.04 -0.04 0.01 0.00 -1.87 0.00 0.00 60.65 58.78 1xko h LYS 67 Cb 0.05 -0.17 -0.01 0.00 0.08 0.00 0.00 32.23 32.19 1xko h LYS 67 CO -0.01 0.49 -0.10 0.28 -0.57 0.00 0.00 179.45 179.54 1xko h VAL 68 N 0.76 0.76 -0.70 0.50 2.07 -0.43 -2.12 116.25 117.09 1xko h VAL 68 Ca 0.39 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.93 1xko h VAL 68 Cb 0.37 0.76 -0.04 0.00 -1.52 0.00 0.00 31.29 30.86 1xko h VAL 68 CO -0.25 0.00 0.46 0.58 0.02 0.00 0.00 177.57 178.38 1xko h VAL 69 N -0.23 1.13 -0.66 2.57 2.07 -0.60 -2.15 116.25 118.39 1xko h VAL 69 Ca 0.01 -0.30 -0.05 0.00 0.82 0.00 0.00 66.70 67.18 1xko h VAL 69 Cb 0.23 0.17 -0.03 0.00 -1.52 0.00 0.00 31.29 30.14 1xko h VAL 69 CO -0.04 0.16 0.23 0.28 0.02 0.00 0.00 177.57 178.23 1xko h SER 70 N 0.88 0.93 -0.05 0.57 0.02 -0.69 -0.90 113.55 114.31 1xko h SER 70 Ca 0.27 -0.19 0.00 0.00 -0.84 0.00 0.00 61.79 61.03 1xko h SER 70 Cb -0.01 -0.24 -0.00 0.00 0.14 0.00 0.00 62.40 62.28 1xko h SER 70 CO -0.07 0.87 0.03 0.00 -1.14 0.00 0.00 176.83 176.53 1xko h ALA 71 N 1.10 0.07 -0.16 3.77 0.00 -0.75 -1.53 119.26 121.75 1xko h ALA 71 Ca 0.22 -0.01 -0.08 0.00 0.00 0.00 0.00 54.91 55.04 1xko h ALA 71 Cb 0.25 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 1xko h ALA 71 CO -0.01 -0.43 -0.25 0.52 0.00 0.00 0.00 179.25 179.07 1xko h MET 72 N 0.06 0.30 -1.96 0.00 2.86 -1.26 -3.12 114.93 111.81 1xko h MET 72 Ca 0.02 -0.10 -0.31 0.00 -2.06 0.00 0.00 59.70 57.25 1xko h MET 72 Cb -0.00 -0.02 -0.11 0.00 0.06 0.00 0.00 31.60 31.52 1xko h MET 72 CO -0.00 0.53 0.01 -1.33 1.06 0.00 0.00 176.91 177.18 1xko n MET 73 N -4.15 2.08 -1.23 1.72 2.81 -0.36 -4.70 117.12 113.29 1xko n MET 73 Ca -0.01 -1.51 -0.08 0.00 -1.81 0.00 0.00 57.70 54.29 1xko n MET 73 Cb 0.37 -1.96 -0.03 0.00 -0.71 0.00 0.00 33.22 30.89 1xko n MET 73 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1xko n GLY 74 N 1.62 0.94 2.17 3.03 0.00 -1.24 -2.51 105.19 109.21 1xko n GLY 74 Ca 0.41 -0.38 -0.04 0.00 0.00 0.00 0.00 46.02 46.02 1xko n GLY 74 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1xko n GLY 75 N -1.45 0.67 0.00 -0.02 0.00 -0.59 -5.03 105.19 98.77 1xko n GLY 75 Ca -0.08 -0.61 0.00 0.00 0.00 0.00 0.00 46.02 45.34 1xko n GLY 75 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1xko n MET 76 N -2.63 1.62 -5.10 1.61 2.81 -1.04 -4.91 117.12 109.47 1xko n MET 76 Ca -0.04 0.00 -0.30 0.00 -1.81 0.00 0.00 57.70 55.56 1xko n MET 76 Cb 0.15 0.00 -0.16 0.00 -0.71 0.00 0.00 33.22 32.50 1xko n MET 76 CO 0.00 0.00 0.00 -1.83 1.51 0.00 0.00 175.97 175.65 1xko s GLU 77 N 0.00 2.33 -0.08 0.03 1.03 -1.26 -4.78 118.70 115.96 1xko s GLU 77 Ca 0.00 -0.79 -0.01 0.00 0.03 0.00 0.00 54.97 54.20 1xko s GLU 77 Cb 0.00 -1.96 0.03 0.00 -0.80 0.00 0.00 34.13 31.40 1xko s GLU 77 CO 0.00 0.31 -0.02 -0.47 -1.33 0.00 0.00 175.26 173.75 1xko s TYR 78 N -0.02 0.89 -0.53 4.83 5.04 -1.26 -5.00 117.35 121.31 1xko s TYR 78 Ca -0.06 -0.33 0.14 0.00 -2.44 0.00 0.00 57.07 54.38 1xko s TYR 78 Cb -0.14 -0.92 -0.16 0.00 0.35 0.00 0.00 41.96 41.09 1xko s TYR 78 CO 0.04 -0.38 0.53 0.27 -1.34 0.00 0.00 175.55 174.66 1xko n ASN 79 N 5.09 0.85 -4.20 4.32 0.23 -1.26 -4.77 115.26 115.52 1xko n ASN 79 Ca -0.09 -0.67 -0.17 0.00 -0.53 0.00 0.00 54.58 53.13 1xko n ASN 79 Cb 0.50 1.12 -0.11 0.00 -2.08 0.00 0.00 39.78 39.20 1xko n ASN 79 CO 0.00 0.00 0.00 -1.10 -0.93 0.00 0.00 177.26 175.23 1xko s GLN 80 N -2.40 0.91 -1.00 -3.83 1.11 -1.26 -5.06 119.66 108.13 1xko s GLN 80 Ca 0.03 -1.14 -0.04 0.00 0.01 0.00 0.00 55.36 54.22 1xko s GLN 80 Cb 0.10 -0.76 0.17 0.00 -1.01 0.00 0.00 33.01 31.52 1xko s GLN 80 CO 0.56 0.14 2.32 -0.11 0.01 0.00 0.00 175.29 178.22 1xko n LEU 81 N 0.71 7.47 0.00 2.90 7.94 -1.26 -4.81 117.00 129.96 1xko n LEU 81 Ca -0.17 -4.80 -0.00 0.00 -1.11 0.00 0.00 56.01 49.93 1xko n LEU 81 Cb 0.57 -1.26 0.00 0.00 0.53 0.00 0.00 43.42 43.26 1xko n LEU 81 CO 0.26 1.95 0.01 -0.90 -1.11 0.00 0.00 177.39 177.60 1xko n ASP 82 N 0.90 -0.82 -0.23 1.96 3.85 -1.26 -4.75 116.55 116.20 1xko n ASP 82 Ca 0.55 -0.61 -0.07 0.00 -0.71 0.00 0.00 54.79 53.95 1xko n ASP 82 Cb 0.32 -0.02 0.03 0.00 -1.35 0.00 0.00 41.12 40.11 1xko n ASP 82 CO 0.00 0.00 0.00 -0.08 -1.01 0.00 0.00 177.20 176.11 1xko h GLU 83 N 0.00 0.97 -0.44 0.11 4.22 -1.99 -2.31 114.58 115.14 1xko h GLU 83 Ca -0.01 -0.20 0.06 0.00 0.08 0.00 0.00 59.36 59.30 1xko h GLU 83 Cb 0.02 -0.15 -0.02 0.00 0.50 0.00 0.00 28.75 29.10 1xko h GLU 83 CO 0.00 0.84 0.30 1.25 -2.18 0.00 0.00 179.01 179.22 1xko h LEU 84 N 0.90 0.31 -0.15 1.64 5.85 -1.96 0.28 115.31 122.17 1xko h LEU 84 Ca 0.21 0.00 -0.06 0.00 0.84 0.00 0.00 57.88 58.86 1xko h LEU 84 Cb 0.26 -0.07 -0.00 0.00 0.37 0.00 0.00 40.66 41.22 1xko h LEU 84 CO -0.01 0.20 -0.14 0.00 -0.34 0.00 0.00 178.44 178.15 1xko h ALA 85 N 1.76 0.22 -0.11 1.25 0.00 -1.75 -2.05 119.26 118.58 1xko h ALA 85 Ca 0.19 -0.32 -0.08 0.00 0.00 0.00 0.00 54.91 54.70 1xko h ALA 85 Cb 0.31 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 1xko h ALA 85 CO -0.04 0.10 -0.29 -0.07 0.00 0.00 0.00 179.25 178.95 1xko h LEU 86 N 0.00 0.20 -0.68 0.00 3.38 -0.68 -1.06 115.31 116.47 1xko h LEU 86 Ca 0.03 -0.06 -0.14 0.00 0.09 0.00 0.00 57.88 57.80 1xko h LEU 86 Cb 0.67 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 41.36 1xko h LEU 86 CO 0.04 0.49 -0.52 0.28 0.09 0.00 0.00 178.44 178.81 1xko h SER 87 N 0.18 0.40 -0.27 -0.43 0.02 -0.49 0.11 113.55 113.07 1xko h SER 87 Ca 0.03 -0.20 -0.13 0.00 -0.84 0.00 0.00 61.79 60.65 1xko h SER 87 Cb 0.60 -0.11 -0.00 0.00 0.14 0.00 0.00 62.40 63.03 1xko h SER 87 CO 0.04 0.85 -0.32 0.00 -1.14 0.00 0.00 176.83 176.26 1xko h ALA 88 N 1.16 0.40 -0.03 3.77 0.00 -0.85 -0.03 119.26 123.69 1xko h ALA 88 Ca 0.01 -0.42 -0.10 0.00 0.00 0.00 0.00 54.91 54.41 1xko h ALA 88 Cb 1.01 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.71 1xko h ALA 88 CO 0.09 0.45 -0.43 0.82 0.00 0.00 0.00 179.25 180.18 1xko h ILE 89 N 0.43 1.31 -0.15 0.00 2.04 -1.13 0.22 117.51 120.24 1xko h ILE 89 Ca 0.04 -1.50 -0.12 0.00 1.00 0.00 0.00 64.86 64.28 1xko h ILE 89 Cb 0.90 1.77 -0.01 0.00 -0.74 0.00 0.00 36.82 38.74 1xko h ILE 89 CO 0.08 0.43 -0.41 1.23 0.00 0.00 0.00 178.15 179.48 1xko h GLY 90 N 1.29 0.36 1.36 5.37 0.00 -0.72 -1.62 103.07 109.11 1xko h GLY 90 Ca 0.00 -0.35 -0.20 0.00 0.00 0.00 0.00 47.33 46.78 1xko h GLY 90 CO 0.06 0.32 -0.71 0.83 0.00 0.00 0.00 176.54 177.04 1xko h GLU 91 N 0.28 0.64 -0.70 4.80 5.08 0.11 -2.04 114.58 122.74 1xko h GLU 91 Ca 0.02 -0.49 0.03 0.00 -1.00 0.00 0.00 59.36 57.92 1xko h GLU 91 Cb 0.85 0.09 -0.04 0.00 0.50 0.00 0.00 28.75 30.15 1xko h GLU 91 CO 0.07 1.11 0.46 1.25 -1.00 0.00 0.00 179.01 180.90 1xko h LEU 92 N 0.45 0.75 -0.28 1.33 6.46 -0.22 -1.10 115.31 122.69 1xko h LEU 92 Ca -0.03 -0.01 -0.04 0.00 -0.12 0.00 0.00 57.88 57.68 1xko h LEU 92 Cb 1.30 -0.18 -0.01 0.00 -0.73 0.00 0.00 40.66 41.05 1xko h LEU 92 CO 0.14 0.52 0.03 1.23 -0.62 0.00 0.00 178.44 179.74 1xko h GLY 93 N 0.87 0.51 2.00 3.75 0.00 -0.93 -1.42 103.07 107.85 1xko h GLY 93 Ca 0.28 -0.35 -0.05 0.00 0.00 0.00 0.00 47.33 47.20 1xko h GLY 93 CO -0.07 0.32 -0.25 3.43 0.00 0.00 0.00 176.54 179.97 1xko h ASN 94 N 0.28 0.00 -0.05 0.19 2.35 -0.78 0.62 115.58 118.18 1xko h ASN 94 Ca 0.08 0.00 -0.05 0.00 -0.55 0.00 0.00 56.30 55.78 1xko h ASN 94 Cb 0.37 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.74 1xko h ASN 94 CO 0.01 0.25 -0.18 0.24 -1.65 0.00 0.00 177.43 176.10 1xko h MET 95 N 0.00 0.21 -0.87 0.81 2.86 -1.01 0.32 114.93 117.25 1xko h MET 95 Ca -0.00 -0.16 0.02 0.00 -2.06 0.00 0.00 59.70 57.50 1xko h MET 95 Cb 0.46 0.03 -0.05 0.00 0.06 0.00 0.00 31.60 32.10 1xko h MET 95 CO 0.03 0.79 0.57 1.15 1.06 0.00 0.00 176.91 180.51 1xko h THR 96 N -0.33 1.17 -0.42 2.22 2.02 -1.00 0.61 112.91 117.18 1xko h THR 96 Ca -0.01 -0.38 -0.09 0.00 0.77 0.00 0.00 66.41 66.70 1xko h THR 96 Cb 0.81 -0.05 -0.01 0.00 -1.74 0.00 0.00 68.15 67.16 1xko h THR 96 CO 0.04 0.20 -0.09 0.00 0.37 0.00 0.00 175.52 176.04 1xko h ALA 97 N 1.34 0.58 -0.27 6.16 0.00 -0.85 0.69 119.26 126.91 1xko h ALA 97 Ca 0.34 -0.32 0.01 0.00 0.00 0.00 0.00 54.91 54.94 1xko h ALA 97 Cb -0.05 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 1xko h ALA 97 CO -0.10 0.45 0.16 0.78 0.00 0.00 0.00 179.25 180.54 1xko h GLY 98 N 0.63 0.37 1.30 0.00 0.00 0.13 -2.01 103.07 103.49 1xko h GLY 98 Ca 0.11 -0.13 -0.09 0.00 0.00 0.00 0.00 47.33 47.22 1xko h GLY 98 CO 0.04 0.12 -0.07 1.70 0.00 0.00 0.00 176.54 178.33 1xko h LYS 99 N 0.34 0.83 -0.72 4.80 1.63 0.33 -1.29 116.57 122.49 1xko h LYS 99 Ca 0.10 -0.26 0.00 0.00 -0.85 0.00 0.00 60.65 59.64 1xko h LYS 99 Cb -0.02 -0.08 -0.04 0.00 -0.60 0.00 0.00 32.23 31.50 1xko h LYS 99 CO -0.04 0.88 0.45 1.25 -3.45 0.00 0.00 179.45 178.54 1xko h LEU 100 N 0.76 0.85 0.12 5.20 6.46 -0.52 -0.78 115.31 127.40 1xko h LEU 100 Ca 0.13 -0.04 -0.01 0.00 -0.12 0.00 0.00 57.88 57.85 1xko h LEU 100 Cb 0.56 -0.21 0.00 0.00 -0.73 0.00 0.00 40.66 40.27 1xko h LEU 100 CO 0.03 0.64 -0.06 0.00 -0.62 0.00 0.00 178.44 178.43 1xko h ALA 101 N 1.51 -0.16 -0.32 1.25 0.00 -1.03 -2.87 119.26 117.65 1xko h ALA 101 Ca 0.26 -0.25 0.07 0.00 0.00 0.00 0.00 54.91 54.99 1xko h ALA 101 Cb -0.07 0.06 -0.07 0.00 0.00 0.00 0.00 17.79 17.71 1xko h ALA 101 CO -0.05 -0.24 -0.18 1.98 0.00 0.00 0.00 179.25 180.76 1xko h MET 102 N -0.86 -0.13 0.00 0.00 1.85 -1.15 -1.58 114.93 113.06 1xko h MET 102 Ca -0.02 0.01 0.00 0.00 -0.61 0.00 0.00 59.70 59.08 1xko h MET 102 Cb 0.55 0.03 0.00 0.00 0.43 0.00 0.00 31.60 32.61 1xko h MET 102 CO 0.03 -0.09 0.00 0.87 -0.40 0.00 0.00 176.91 177.32 1xko h LYS 103 N -0.14 0.00 -2.47 0.39 6.56 -1.26 -3.33 116.57 116.33 1xko h LYS 103 Ca 0.16 0.00 -0.72 0.00 -1.06 0.00 0.00 60.65 59.03 1xko h LYS 103 Cb 0.39 0.00 -0.34 0.00 -0.57 0.00 0.00 32.23 31.71 1xko h LYS 103 CO -0.40 0.00 0.25 -0.11 -2.06 0.00 0.00 179.45 177.13 1xko n LEU 104 N -2.73 5.66 -0.00 2.94 7.94 -0.59 -4.67 117.00 125.55 1xko n LEU 104 Ca 0.00 -5.40 0.05 0.00 -1.11 0.00 0.00 56.01 49.55 1xko n LEU 104 Cb 0.21 -0.97 -0.07 0.00 0.53 0.00 0.00 43.42 43.12 1xko n LEU 104 CO 0.22 1.99 -0.12 -0.62 -1.11 0.00 0.00 177.39 177.74 1xko n GLU 105 N 0.59 2.87 -3.34 1.96 4.71 -1.25 -4.83 120.64 121.34 1xko n GLU 105 Ca 0.33 -0.02 -0.26 0.00 -0.01 0.00 0.00 57.16 57.20 1xko n GLU 105 Cb 0.34 -1.06 -0.07 0.00 -1.01 0.00 0.00 31.44 29.64 1xko n GLU 105 CO 0.00 0.00 0.00 -2.39 0.09 0.00 0.00 177.13 174.83 1xko n HIS 106 N -1.36 2.63 -3.73 -0.32 -0.00 -1.26 -5.11 115.22 106.06 1xko n HIS 106 Ca 0.01 -4.00 -0.28 0.00 -0.00 0.00 0.00 57.72 53.46 1xko n HIS 106 Cb 0.19 -0.50 -0.11 0.00 -0.00 0.00 0.00 29.99 29.57 1xko n HIS 106 CO 0.00 0.00 0.00 -2.39 -0.00 0.00 0.00 176.34 173.95 1xko n HIS 110 N 0.92 2.80 -4.18 -1.40 -0.00 -1.26 -5.23 115.22 106.87 1xko n HIS 110 Ca 0.28 -4.16 -0.13 0.00 -0.00 0.00 0.00 57.72 53.71 1xko n HIS 110 Cb 0.44 -0.51 -0.10 0.00 -0.00 0.00 0.00 29.99 29.82 1xko n HIS 110 CO 0.00 0.00 0.00 0.14 -0.00 0.00 0.00 176.34 176.48 1xko s VAL 111 N -1.51 0.88 -0.00 0.61 -7.23 -1.26 -2.06 120.40 109.82 1xko s VAL 111 Ca 0.29 -1.78 0.08 0.00 -1.81 0.00 0.00 61.98 58.76 1xko s VAL 111 Cb 0.01 -1.51 -0.02 0.00 0.56 0.00 0.00 36.38 35.42 1xko s VAL 111 CO -0.14 -0.68 -0.25 -1.81 -0.31 0.00 0.00 175.10 171.91 1xko s ASP 112 N -2.72 2.95 -0.12 4.85 1.11 -0.86 -4.98 116.67 116.90 1xko s ASP 112 Ca 0.09 -0.48 -0.06 0.00 0.18 0.00 0.00 52.55 52.27 1xko s ASP 112 Cb 0.00 -0.31 -0.04 0.00 1.07 0.00 0.00 42.92 43.64 1xko s ASP 112 CO -0.01 0.29 0.11 -0.63 1.18 0.00 0.00 175.17 176.11 1xko s ILE 113 N -0.64 5.25 0.20 0.77 -1.09 -1.26 -1.75 121.20 122.68 1xko s ILE 113 Ca 0.10 0.11 -0.08 0.00 -2.23 0.00 0.00 60.65 58.55 1xko s ILE 113 Cb -0.10 -3.28 -0.07 0.00 -1.58 0.00 0.00 42.46 37.43 1xko s ILE 113 CO -0.00 0.60 0.49 -0.89 -1.23 0.00 0.00 174.94 173.91 1xko s THR 114 N -0.87 5.01 0.40 2.92 2.01 -0.50 -5.02 115.64 119.58 1xko s THR 114 Ca 0.14 0.34 -0.27 0.00 0.31 0.00 0.00 61.69 62.21 1xko s THR 114 Cb -0.12 -3.62 -0.09 0.00 0.01 0.00 0.00 72.50 68.68 1xko s THR 114 CO 0.03 -0.02 1.37 -2.84 -0.69 0.00 0.00 174.62 172.47 1xko s PRO 115 N -2.73 4.01 0.79 4.92 0.02 -1.26 -4.49 135.00 136.26 1xko s PRO 115 Ca 0.45 2.31 -0.11 0.00 0.02 0.00 0.00 61.00 63.67 1xko s PRO 115 Cb -0.12 -2.84 0.07 0.00 0.02 0.00 0.00 34.50 31.64 1xko s PRO 115 CO 0.22 -0.52 1.11 -1.25 -0.33 0.00 0.00 177.00 176.24 1xko s PRO 116 N -2.17 2.02 -0.06 5.54 0.04 -1.26 -4.68 135.00 134.43 1xko s PRO 116 Ca 0.55 1.30 0.02 0.00 0.04 0.00 0.00 61.00 62.92 1xko s PRO 116 Cb -0.41 -1.86 0.01 0.00 0.04 0.00 0.00 34.50 32.28 1xko s PRO 116 CO 0.54 -1.84 -0.12 0.99 0.04 0.00 0.00 177.00 176.61 1xko s THR 117 N -2.75 1.10 -0.19 1.26 2.01 -0.38 -4.97 115.64 111.72 1xko s THR 117 Ca 0.64 -0.48 -0.03 0.00 0.31 0.00 0.00 61.69 62.13 1xko s THR 117 Cb -0.19 -0.99 -0.01 0.00 0.01 0.00 0.00 72.50 71.31 1xko s THR 117 CO 0.55 0.34 -0.06 -0.69 -0.69 0.00 0.00 174.62 174.07 1xko s VAL 118 N 0.53 3.41 -0.05 3.82 1.01 -1.26 -0.71 120.40 127.15 1xko s VAL 118 Ca -0.12 -0.50 0.04 0.00 0.00 0.00 0.00 61.98 61.40 1xko s VAL 118 Cb -0.14 -2.51 -0.02 0.00 0.00 0.00 0.00 36.38 33.70 1xko s VAL 118 CO 0.03 0.46 -0.16 -0.69 0.00 0.00 0.00 175.10 174.74 1xko s VAL 119 N 0.99 2.87 0.02 2.92 1.01 -0.11 -5.00 120.40 123.10 1xko s VAL 119 Ca -0.00 -0.79 -0.01 0.00 0.00 0.00 0.00 61.98 61.18 1xko s VAL 119 Cb -0.15 -2.11 -0.02 0.00 0.00 0.00 0.00 36.38 34.10 1xko s VAL 119 CO 0.00 0.59 -0.01 -0.94 0.00 0.00 0.00 175.10 174.74 1xko s SER 120 N -0.63 0.25 0.00 3.32 1.04 -1.26 -0.86 113.70 115.57 1xko s SER 120 Ca 0.09 -0.55 0.00 0.00 0.48 0.00 0.00 55.95 55.98 1xko s SER 120 Cb -0.11 0.13 0.00 0.00 0.10 0.00 0.00 66.02 66.14 1xko s SER 120 CO 0.01 -0.36 0.00 0.61 0.98 0.00 0.00 173.24 174.48 1xko n GLY 121 N 1.34 -0.50 3.52 7.32 0.00 -0.21 -5.01 105.19 111.64 1xko n GLY 121 Ca -0.22 -1.01 -0.32 0.00 0.00 0.00 0.00 46.02 44.47 1xko n GLY 121 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1xko s ARG 122 N -1.75 2.47 -1.39 1.61 0.52 -1.26 -4.36 118.95 114.80 1xko s ARG 122 Ca 0.00 -0.73 -0.02 0.00 -0.52 0.00 0.00 55.73 54.46 1xko s ARG 122 Cb 0.00 -2.40 0.01 0.00 0.52 0.00 0.00 34.95 33.08 1xko s ARG 122 CO 0.00 0.61 0.58 -3.47 0.02 0.00 0.00 175.30 173.04 1xko n ASP 123 N 1.97 -1.06 -4.61 0.23 2.03 -1.26 -4.86 116.55 108.99 1xko n ASP 123 Ca -0.17 -0.92 -0.43 0.00 0.52 0.00 0.00 54.79 53.80 1xko n ASP 123 Cb 0.52 -3.50 -0.03 0.00 -0.72 0.00 0.00 41.12 37.40 1xko n ASP 123 CO 0.00 0.00 0.00 -0.76 -1.92 0.00 0.00 177.20 174.52 1xko s LEU 124 N -6.88 3.61 -0.23 -2.67 1.43 -1.23 -4.97 118.68 107.74 1xko s LEU 124 Ca 0.08 1.53 -0.08 0.00 -1.03 0.00 0.00 54.13 54.62 1xko s LEU 124 Cb -0.04 -3.52 -0.04 0.00 0.03 0.00 0.00 46.19 42.62 1xko s LEU 124 CO 0.86 -1.63 0.10 -0.75 0.23 0.00 0.00 176.35 175.15 1xko s LYS 125 N 5.52 3.87 -0.13 1.70 2.36 -1.26 -4.55 119.74 127.26 1xko s LYS 125 Ca 0.82 -0.38 -0.02 0.00 -2.55 0.00 0.00 55.97 53.85 1xko s LYS 125 Cb -0.26 -3.37 -0.02 0.00 -1.05 0.00 0.00 37.83 33.13 1xko s LYS 125 CO 0.33 0.01 -0.07 0.42 1.55 0.00 0.00 175.35 177.59 1xko s ILE 126 N 1.14 3.64 -0.21 5.43 1.01 -1.26 -5.10 121.20 125.85 1xko s ILE 126 Ca 0.05 -0.46 -0.05 0.00 0.00 0.00 0.00 60.65 60.20 1xko s ILE 126 Cb -0.14 -2.56 -0.02 0.00 0.01 0.00 0.00 42.46 39.75 1xko s ILE 126 CO 0.04 0.53 -0.02 -0.75 0.00 0.00 0.00 174.94 174.74 1xko s LYS 127 N 0.08 3.51 0.10 2.79 2.47 -1.26 -4.47 119.74 122.97 1xko s LYS 127 Ca -0.02 -0.57 0.10 0.00 -1.56 0.00 0.00 55.97 53.92 1xko s LYS 127 Cb -0.14 -3.05 -0.04 0.00 -1.46 0.00 0.00 37.83 33.14 1xko s LYS 127 CO 0.03 -0.08 -0.26 0.45 0.16 0.00 0.00 175.35 175.66 1xko s SER 128 N 1.21 3.13 -0.39 1.43 0.15 -1.26 -5.12 113.70 112.86 1xko s SER 128 Ca 0.03 -0.69 -0.11 0.00 0.70 0.00 0.00 55.95 55.88 1xko s SER 128 Cb -0.15 -0.23 0.04 0.00 -1.71 0.00 0.00 66.02 63.98 1xko s SER 128 CO 0.00 0.18 0.22 -0.36 1.20 0.00 0.00 173.24 174.48 1xko s PHE 129 N -1.00 3.26 0.00 3.44 0.40 -1.26 -4.99 117.98 117.83 1xko s PHE 129 Ca 0.12 -1.10 0.00 0.00 -0.60 0.00 0.00 56.93 55.35 1xko s PHE 129 Cb -0.10 -2.55 0.00 0.00 0.51 0.00 0.00 43.02 40.88 1xko s PHE 129 CO 0.05 -0.70 0.00 0.41 0.70 0.00 0.00 175.22 175.68 1xko n GLY 130 N 4.98 3.32 3.66 4.36 0.00 -1.26 -4.45 105.19 115.80 1xko n GLY 130 Ca -0.12 -1.95 -0.53 0.00 0.00 0.00 0.00 46.02 43.42 1xko n GLY 130 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 173.32 174.87 1xko n VAL 131 N -1.06 0.19 -4.11 1.61 3.14 -1.25 -4.47 118.33 112.38 1xko n VAL 131 Ca 0.00 -0.03 -0.35 0.00 -2.96 0.00 0.00 64.34 60.99 1xko n VAL 131 Cb 0.00 -1.18 -0.09 0.00 -1.06 0.00 0.00 33.84 31.51 1xko n VAL 131 CO 0.00 0.00 0.00 -0.63 -6.46 0.00 0.00 176.83 169.74 1xko s ILE 132 N 2.19 4.80 -0.33 1.55 1.01 -1.26 -2.73 121.20 126.44 1xko s ILE 132 Ca 0.91 -0.05 -0.05 0.00 0.00 0.00 0.00 60.65 61.46 1xko s ILE 132 Cb -0.94 -3.10 0.05 0.00 0.01 0.00 0.00 42.46 38.48 1xko s ILE 132 CO 0.54 0.55 0.07 -0.22 0.00 0.00 0.00 174.94 175.89 1xko s LEU 133 N -0.44 4.20 0.23 2.97 2.96 0.65 -2.52 118.68 126.73 1xko s LEU 133 Ca 0.10 -1.22 -0.17 0.00 -0.22 0.00 0.00 54.13 52.62 1xko s LEU 133 Cb -0.12 -1.81 -0.08 0.00 0.50 0.00 0.00 46.19 44.68 1xko s LEU 133 CO 0.02 -0.31 0.68 -0.75 -1.32 0.00 0.00 176.35 174.67 1xko s LYS 134 N 1.34 4.11 -0.28 1.98 2.20 0.14 -0.98 119.74 128.25 1xko s LYS 134 Ca -0.03 0.71 0.01 0.00 -0.36 0.00 0.00 55.97 56.30 1xko s LYS 134 Cb -0.20 -2.77 0.15 0.00 -1.51 0.00 0.00 37.83 33.50 1xko s LYS 134 CO 0.01 0.35 0.37 -1.17 -0.36 0.00 0.00 175.35 174.55 1xko s LEU 135 N -2.25 -0.60 0.52 5.43 0.20 0.86 -1.50 118.68 121.33 1xko s LEU 135 Ca 0.45 -0.40 -0.21 0.00 0.69 0.00 0.00 54.13 54.66 1xko s LEU 135 Cb -0.14 0.93 -0.06 0.00 -0.43 0.00 0.00 46.19 46.48 1xko s LEU 135 CO 0.20 -0.36 1.16 -2.16 -0.29 0.00 0.00 176.35 174.90 1xko s PRO 136 N 2.49 3.43 -0.02 0.98 0.04 -1.26 -1.08 135.00 139.57 1xko s PRO 136 Ca 0.10 1.72 -0.00 0.00 0.04 0.00 0.00 61.00 62.86 1xko s PRO 136 Cb -0.13 -2.14 0.03 0.00 0.04 0.00 0.00 34.50 32.30 1xko s PRO 136 CO -0.29 -0.82 0.04 0.42 0.04 0.00 0.00 177.00 176.40 1xko s ILE 137 N -1.65 -0.05 -0.28 0.56 1.01 0.41 -1.23 121.20 119.97 1xko s ILE 137 Ca 0.70 0.18 -0.11 0.00 0.00 0.00 0.00 60.65 61.43 1xko s ILE 137 Cb -0.27 -0.09 -0.05 0.00 0.01 0.00 0.00 42.46 42.06 1xko s ILE 137 CO 0.31 0.07 0.18 -0.44 0.00 0.00 0.00 174.94 175.06 1xko s SER 138 N 0.93 5.91 0.06 3.58 0.01 -0.98 -1.77 113.70 121.44 1xko s SER 138 Ca -0.08 -0.04 -0.01 0.00 1.31 0.00 0.00 55.95 57.13 1xko s SER 138 Cb -0.11 -2.10 -0.00 0.00 0.21 0.00 0.00 66.02 64.02 1xko s SER 138 CO -0.03 -0.05 -0.02 0.52 0.41 0.00 0.00 173.24 174.07 1xko n VAL 139 N 5.04 1.02 -0.08 3.43 0.31 -1.26 -0.57 118.33 126.22 1xko n VAL 139 Ca -0.14 0.32 -0.10 0.00 -0.01 0.00 0.00 64.34 64.41 1xko n VAL 139 Cb 0.52 -1.53 -0.09 0.00 -0.91 0.00 0.00 33.84 31.83 1xko n VAL 139 CO 0.00 0.00 0.00 0.49 -1.32 0.00 0.00 176.83 176.00 1xko n PHE 140 N -3.37 0.00 -4.47 3.52 3.01 -1.26 -4.87 117.46 110.03 1xko n PHE 140 Ca -0.01 0.00 -0.25 0.00 1.01 0.00 0.00 57.45 58.20 1xko n PHE 140 Cb 0.03 -0.68 -0.07 0.00 -0.01 0.00 0.00 39.48 38.75 1xko n PHE 140 CO 0.00 0.00 0.00 0.43 1.01 0.00 0.00 176.76 178.20 1xko n SER 141 N -2.77 0.85 -4.60 4.37 7.64 -1.26 -5.09 113.62 112.76 1xko n SER 141 Ca -0.27 -3.23 -0.43 0.00 1.01 0.00 0.00 58.87 55.95 1xko n SER 141 Cb 0.89 1.18 -0.02 0.00 -1.01 0.00 0.00 64.21 65.25 1xko n SER 141 CO 0.00 0.00 0.00 -1.61 -3.01 0.00 0.00 175.04 170.42 1xko s GLU 142 N -3.55 3.50 -1.11 1.43 0.41 -1.26 -3.82 118.70 114.29 1xko s GLU 142 Ca 0.25 1.20 -0.18 0.00 -0.41 0.00 0.00 54.97 55.83 1xko s GLU 142 Cb 0.01 -4.09 -0.02 0.00 -1.78 0.00 0.00 34.13 28.25 1xko s GLU 142 CO 0.18 -1.66 0.81 0.39 -0.49 0.00 0.00 175.26 174.49 1xko n GLU 143 N 8.18 -1.33 0.00 1.61 1.02 -1.25 -4.89 120.64 123.97 1xko n GLU 143 Ca 0.19 0.54 0.11 0.00 -0.02 0.00 0.00 57.16 57.98 1xko n GLU 143 Cb 0.47 -4.31 0.07 0.00 -0.02 0.00 0.00 31.44 27.65 1xko n GLU 143 CO 0.00 0.00 0.00 -0.40 1.18 0.00 0.00 177.13 177.91 1xko n ASP 144 N -2.71 1.01 -4.38 1.62 3.85 -1.09 -4.86 116.55 109.99 1xko n ASP 144 Ca -0.09 -0.84 -0.31 0.00 -0.71 0.00 0.00 54.79 52.84 1xko n ASP 144 Cb 0.59 0.59 -0.14 0.00 -1.35 0.00 0.00 41.12 40.81 1xko n ASP 144 CO 0.00 0.00 0.00 -0.36 -1.01 0.00 0.00 177.20 175.83 1xko s PHE 145 N -2.86 2.46 -0.13 2.11 0.08 -0.73 -4.28 117.98 114.63 1xko s PHE 145 Ca 0.12 -0.33 -0.04 0.00 0.12 0.00 0.00 56.93 56.80 1xko s PHE 145 Cb 0.17 -1.51 0.05 0.00 -0.57 0.00 0.00 43.02 41.17 1xko s PHE 145 CO 0.73 0.10 0.08 0.16 -0.10 0.00 0.00 175.22 176.19 1xko s ASP 146 N -0.90 1.94 -0.21 1.36 3.84 -1.04 -0.44 116.67 121.21 1xko s ASP 146 Ca 0.11 -0.38 -0.15 0.00 -0.00 0.00 0.00 52.55 52.14 1xko s ASP 146 Cb -0.10 -0.21 -0.04 0.00 -1.38 0.00 0.00 42.92 41.19 1xko s ASP 146 CO 0.01 -0.32 0.35 -0.22 -0.00 0.00 0.00 175.17 174.99 1xko s LEU 147 N 2.15 4.14 -0.10 2.11 0.20 -0.24 -2.29 118.68 124.64 1xko s LEU 147 Ca 0.03 0.43 0.03 0.00 0.69 0.00 0.00 54.13 55.31 1xko s LEU 147 Cb -0.15 -2.43 -0.00 0.00 -0.43 0.00 0.00 46.19 43.18 1xko s LEU 147 CO -0.07 -0.05 -0.22 -1.00 -0.29 0.00 0.00 176.35 174.72 1xko s HIS 148 N 1.30 2.60 -0.26 5.38 3.76 0.22 -0.10 115.29 128.20 1xko s HIS 148 Ca 0.17 -0.96 0.02 0.00 -0.15 0.00 0.00 55.06 54.14 1xko s HIS 148 Cb -0.15 -1.73 0.05 0.00 1.11 0.00 0.00 32.58 31.87 1xko s HIS 148 CO 0.07 -0.37 -0.10 -0.51 -0.85 0.00 0.00 174.74 172.98 1xko s LEU 149 N 0.31 3.34 0.01 0.89 1.43 -0.16 -1.18 118.68 123.33 1xko s LEU 149 Ca -0.17 -1.25 0.01 0.00 -1.03 0.00 0.00 54.13 51.69 1xko s LEU 149 Cb -0.17 -1.58 -0.04 0.00 0.03 0.00 0.00 46.19 44.43 1xko s LEU 149 CO 0.08 -0.17 0.05 -0.94 0.23 0.00 0.00 176.35 175.59 1xko s SER 150 N 1.16 5.43 0.00 2.29 1.04 -1.01 -0.25 113.70 122.36 1xko s SER 150 Ca -0.06 0.06 0.00 0.00 0.48 0.00 0.00 55.95 56.43 1xko s SER 150 Cb -0.19 -1.49 0.00 0.00 0.10 0.00 0.00 66.02 64.44 1xko s SER 150 CO -0.05 0.26 0.00 0.52 0.98 0.00 0.00 173.24 174.95 1xko n VAL 151 N 1.18 0.00 0.19 5.02 0.31 -1.11 -2.55 118.33 121.37 1xko n VAL 151 Ca -0.13 0.00 0.02 0.00 -0.01 0.00 0.00 64.34 64.21 1xko n VAL 151 Cb 0.53 0.00 0.09 0.00 -0.91 0.00 0.00 33.84 33.55 1xko n VAL 151 CO 0.00 0.00 0.00 0.29 -1.32 0.00 0.00 176.83 175.80