#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2x5c h LYS 30 N 0.00 0.06 0.09 -0.72 3.64 -1.99 0.06 116.57 117.71 2x5c h LYS 30 Ca 0.00 -0.01 -0.00 0.00 -1.27 0.00 0.00 60.65 59.37 2x5c h LYS 30 Cb 0.00 -0.01 0.00 0.00 -0.41 0.00 0.00 32.23 31.81 2x5c h LYS 30 CO 0.00 0.12 -0.04 1.96 -2.27 0.00 0.00 179.45 179.22 2x5c h GLN 31 N 0.06 -0.11 -0.84 1.90 1.08 -1.99 -1.71 115.11 113.51 2x5c h GLN 31 Ca 0.01 0.01 -0.00 0.00 -1.45 0.00 0.00 58.65 57.22 2x5c h GLN 31 Cb 0.14 0.03 -0.04 0.00 -0.05 0.00 0.00 27.48 27.55 2x5c h GLN 31 CO 0.01 0.36 0.51 1.49 -0.95 0.00 0.00 178.83 180.25 2x5c h GLU 32 N -0.64 1.12 -0.22 1.46 4.81 -1.92 -1.07 114.58 118.12 2x5c h GLU 32 Ca -0.01 -0.09 -0.04 0.00 -0.13 0.00 0.00 59.36 59.09 2x5c h GLU 32 Cb 0.52 -0.24 -0.01 0.00 0.63 0.00 0.00 28.75 29.65 2x5c h GLU 32 CO 0.02 0.78 -0.01 -0.92 -0.73 0.00 0.00 179.01 178.15 2x5c h TYR 33 N 1.15 0.44 -0.11 0.92 3.20 -0.97 -1.86 116.97 119.73 2x5c h TYR 33 Ca 0.30 -0.08 -0.09 0.00 3.14 0.00 0.00 58.73 62.00 2x5c h TYR 33 Cb -0.06 -0.11 -0.01 0.00 1.54 0.00 0.00 36.73 38.08 2x5c h TYR 33 CO 0.00 0.59 -0.33 -0.44 -1.64 0.00 0.00 178.16 176.34 2x5c h ASP 34 N 0.16 0.22 -0.20 -2.11 3.32 -0.92 0.31 116.42 117.20 2x5c h ASP 34 Ca 0.06 -0.08 -0.15 0.00 0.02 0.00 0.00 57.03 56.88 2x5c h ASP 34 Cb 0.42 -0.06 0.00 0.00 0.22 0.00 0.00 39.33 39.91 2x5c h ASP 34 CO 0.01 0.55 -0.47 0.24 -1.72 0.00 0.00 179.24 177.86 2x5c h MET 35 N 0.19 0.68 -0.37 3.56 2.86 -1.05 0.11 114.93 120.91 2x5c h MET 35 Ca 0.02 -0.46 0.00 0.00 -2.06 0.00 0.00 59.70 57.21 2x5c h MET 35 Cb 0.69 0.07 -0.02 0.00 0.06 0.00 0.00 31.60 32.40 2x5c h MET 35 CO 0.05 1.08 0.24 0.00 1.06 0.00 0.00 176.91 179.34 2x5c h ALA 36 N 0.60 0.47 -0.90 6.32 0.00 -1.13 -1.52 119.26 123.09 2x5c h ALA 36 Ca -0.00 -0.04 0.02 0.00 0.00 0.00 0.00 54.91 54.89 2x5c h ALA 36 Cb 1.08 -0.15 -0.05 0.00 0.00 0.00 0.00 17.79 18.67 2x5c h ALA 36 CO 0.10 -0.05 0.59 0.00 0.00 0.00 0.00 179.25 179.90 2x5c h ALA 37 N 1.12 1.17 -0.47 0.00 0.00 -0.79 -0.59 119.26 119.69 2x5c h ALA 37 Ca 0.14 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.99 2x5c h ALA 37 Cb -0.03 -0.35 -0.02 0.00 0.00 0.00 0.00 17.79 17.39 2x5c h ALA 37 CO -0.03 0.51 0.27 0.22 0.00 0.00 0.00 179.25 180.22 2x5c h ASP 38 N 1.19 0.58 -0.42 0.00 3.58 -0.40 -0.25 116.42 120.70 2x5c h ASP 38 Ca 0.34 -0.08 -0.01 0.00 0.42 0.00 0.00 57.03 57.71 2x5c h ASP 38 Cb -0.08 -0.15 -0.02 0.00 1.72 0.00 0.00 39.33 40.80 2x5c h ASP 38 CO -0.09 0.49 0.23 -0.07 -2.88 0.00 0.00 179.24 176.92 2x5c h LEU 39 N 0.63 0.53 -1.27 2.28 3.38 -0.91 -1.85 115.31 118.10 2x5c h LEU 39 Ca 0.17 -0.10 0.02 0.00 0.09 0.00 0.00 57.88 58.06 2x5c h LEU 39 Cb 0.03 -0.14 -0.04 0.00 0.09 0.00 0.00 40.66 40.60 2x5c h LEU 39 CO -0.03 0.48 0.50 0.58 0.09 0.00 0.00 178.44 180.06 2x5c h VAL 40 N 0.55 1.15 -0.03 1.22 2.07 -0.91 0.32 116.25 120.62 2x5c h VAL 40 Ca 0.15 -0.33 -0.00 0.00 0.82 0.00 0.00 66.70 67.33 2x5c h VAL 40 Cb 0.07 0.09 -0.00 0.00 -1.52 0.00 0.00 31.29 29.93 2x5c h VAL 40 CO -0.02 0.18 0.02 -0.09 0.02 0.00 0.00 177.57 177.67 2x5c h ARG 41 N 0.97 0.05 -0.37 1.57 2.43 -0.55 -0.72 114.38 117.77 2x5c h ARG 41 Ca 0.29 -0.01 0.01 0.00 -0.81 0.00 0.00 59.98 59.47 2x5c h ARG 41 Cb -0.02 -0.01 -0.02 0.00 -0.42 0.00 0.00 29.97 29.50 2x5c h ARG 41 CO -0.08 0.11 0.23 0.52 -1.51 0.00 0.00 179.97 179.25 2x5c h MET 42 N -0.03 0.46 -0.43 0.20 2.86 -0.75 -2.04 114.93 115.20 2x5c h MET 42 Ca 0.01 -0.03 -0.10 0.00 -2.06 0.00 0.00 59.70 57.52 2x5c h MET 42 Cb 0.08 -0.10 -0.02 0.00 0.06 0.00 0.00 31.60 31.62 2x5c h MET 42 CO -0.00 0.30 -0.14 -0.07 1.06 0.00 0.00 176.91 178.06 2x5c h LEU 43 N 0.47 0.80 -0.69 1.22 3.38 -0.78 -2.51 115.31 117.20 2x5c h LEU 43 Ca 0.14 -0.26 -0.09 0.00 0.09 0.00 0.00 57.88 57.76 2x5c h LEU 43 Cb -0.03 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 40.48 2x5c h LEU 43 CO -0.05 0.95 0.01 -0.09 0.09 0.00 0.00 178.44 179.35 2x5c h ARG 44 N 0.72 1.02 -0.23 1.13 9.65 -0.98 -0.43 114.38 125.26 2x5c h ARG 44 Ca 0.11 -0.31 0.02 0.00 -1.10 0.00 0.00 59.98 58.70 2x5c h ARG 44 Cb 0.64 -0.10 -0.01 0.00 -1.39 0.00 0.00 29.97 29.11 2x5c h ARG 44 CO 0.04 1.00 0.16 0.78 2.80 0.00 0.00 179.97 184.75 2x5c h GLY 45 N 1.00 0.27 1.81 2.80 0.00 -1.09 -1.81 103.07 106.05 2x5c h GLY 45 Ca 0.17 -0.10 0.00 0.00 0.00 0.00 0.00 47.33 47.40 2x5c h GLY 45 CO 0.03 0.09 -0.17 1.41 0.00 0.00 0.00 176.54 177.90 2x5c h LEU 46 N 0.25 0.00 0.00 3.11 3.38 -0.92 -3.47 115.31 117.66 2x5c h LEU 46 Ca 0.09 -0.02 0.00 0.00 0.09 0.00 0.00 57.88 58.04 2x5c h LEU 46 Cb 0.07 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.82 2x5c h LEU 46 CO -0.02 0.01 0.00 0.61 0.09 0.00 0.00 178.44 179.13 2x5c n GLY 47 N 1.20 0.82 3.66 0.83 0.00 -0.68 -5.05 105.19 105.96 2x5c n GLY 47 Ca 0.04 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.64 2x5c n GLY 47 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2x5c s VAL 48 N -2.00 3.80 0.14 1.61 1.01 -0.25 -4.94 120.40 119.76 2x5c s VAL 48 Ca 0.00 0.96 -0.31 0.00 0.00 0.00 0.00 61.98 62.63 2x5c s VAL 48 Cb 0.00 -3.63 -0.10 0.00 0.00 0.00 0.00 36.38 32.65 2x5c s VAL 48 CO 0.00 -0.09 1.70 -0.36 0.00 0.00 0.00 175.10 176.35 2x5c s PHE 49 N 3.91 2.60 -0.02 5.22 0.08 -1.26 -4.55 117.98 123.97 2x5c s PHE 49 Ca 0.68 0.29 -0.00 0.00 0.12 0.00 0.00 56.93 58.02 2x5c s PHE 49 Cb -0.29 -4.06 0.03 0.00 -0.57 0.00 0.00 43.02 38.12 2x5c s PHE 49 CO 0.25 -4.17 0.03 -1.64 -0.10 0.00 0.00 175.22 169.59 2x5c s MET 50 N 1.98 -0.03 0.04 0.44 -1.94 -1.26 -5.01 119.30 113.52 2x5c s MET 50 Ca 0.75 0.17 0.02 0.00 -1.71 0.00 0.00 55.69 54.92 2x5c s MET 50 Cb -0.45 -0.20 -0.02 0.00 2.01 0.00 0.00 34.83 36.16 2x5c s MET 50 CO 0.33 -0.14 -0.07 -1.01 -0.01 0.00 0.00 175.02 174.12 2x5c s HIS 51 N 0.90 0.61 0.13 -0.03 3.76 -1.26 -0.82 115.29 118.58 2x5c s HIS 51 Ca -0.08 -0.50 -0.23 0.00 -0.15 0.00 0.00 55.06 54.11 2x5c s HIS 51 Cb -0.11 -0.37 0.07 0.00 1.11 0.00 0.00 32.58 33.28 2x5c s HIS 51 CO -0.03 -0.10 0.59 0.00 -0.85 0.00 0.00 174.74 174.36 2x5c s ALA 52 N -1.36 -1.56 -0.15 -1.40 0.00 -0.35 -4.79 121.76 112.14 2x5c s ALA 52 Ca -0.11 0.55 -0.29 0.00 0.00 0.00 0.00 51.96 52.11 2x5c s ALA 52 Cb -0.10 0.77 -0.01 0.00 0.00 0.00 0.00 23.12 23.78 2x5c s ALA 52 CO 0.00 -0.71 1.15 0.21 0.00 0.00 0.00 175.76 176.41 2x5c s LYS 53 N -3.44 4.29 0.05 0.00 2.20 -1.26 -1.45 119.74 120.14 2x5c s LYS 53 Ca -0.00 1.54 -0.31 0.00 -0.36 0.00 0.00 55.97 56.84 2x5c s LYS 53 Cb -0.01 -3.66 -0.07 0.00 -1.51 0.00 0.00 37.83 32.58 2x5c s LYS 53 CO -0.10 -0.58 1.53 0.00 -0.36 0.00 0.00 175.35 175.84 2x5c h PRO 55 N 7.95 0.00 0.02 0.00 0.11 -1.90 -0.64 132.00 137.55 2x5c h PRO 55 Ca -0.41 0.00 -0.32 0.00 0.11 0.00 0.00 66.00 65.38 2x5c h PRO 55 Cb 1.19 0.00 -0.04 0.00 0.11 0.00 0.00 31.00 32.26 2x5c h PRO 55 CO 0.91 0.00 -1.76 -2.13 -0.21 0.00 0.00 178.00 174.81 2x5c n ARG 56 N -3.62 0.61 0.02 1.05 3.00 -1.26 -4.70 116.66 111.76 2x5c n ARG 56 Ca -0.03 0.42 -0.22 0.00 -0.00 0.00 0.00 57.85 58.02 2x5c n ARG 56 Cb 0.08 -1.67 -0.14 0.00 0.00 0.00 0.00 32.46 30.73 2x5c n ARG 56 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 2x5c n GLY 58 N 1.86 1.85 3.85 0.00 0.00 -0.26 -5.03 105.19 107.46 2x5c n GLY 58 Ca -0.28 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.41 2x5c n GLY 58 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2x5c s ALA 59 N -2.34 3.29 0.43 4.61 0.00 -1.26 -4.55 121.76 121.94 2x5c s ALA 59 Ca 0.00 0.08 -0.24 0.00 0.00 0.00 0.00 51.96 51.80 2x5c s ALA 59 Cb 0.00 -2.81 -0.08 0.00 0.00 0.00 0.00 23.12 20.23 2x5c s ALA 59 CO 0.00 0.30 1.15 -2.00 0.00 0.00 0.00 175.76 175.22 2x5c s GLU 60 N -3.02 3.93 0.35 0.00 2.12 -1.26 -0.76 118.70 120.05 2x5c s GLU 60 Ca 0.55 1.77 -0.17 0.00 0.36 0.00 0.00 54.97 57.47 2x5c s GLU 60 Cb -0.10 -2.53 0.05 0.00 0.26 0.00 0.00 34.13 31.81 2x5c s GLU 60 CO 0.17 -0.41 0.78 0.20 -0.54 0.00 0.00 175.26 175.47 2x5c s GLY 61 N -1.29 0.23 0.08 -1.50 0.00 -0.53 -4.60 107.32 99.72 2x5c s GLY 61 Ca 0.60 -0.61 -0.25 0.00 0.00 0.00 0.00 44.72 44.46 2x5c s GLY 61 CO 0.35 -0.16 0.77 -0.45 0.00 0.00 0.00 173.10 173.62 2x5c s SER 62 N -3.04 7.27 -0.15 1.64 0.15 -0.27 -1.21 113.70 118.08 2x5c s SER 62 Ca 0.14 1.52 -0.29 0.00 0.70 0.00 0.00 55.95 58.02 2x5c s SER 62 Cb -0.05 -2.48 -0.00 0.00 -1.71 0.00 0.00 66.02 61.77 2x5c s SER 62 CO 0.10 0.07 1.00 -0.69 1.20 0.00 0.00 173.24 174.92 2x5c s VAL 63 N -0.38 4.76 0.24 4.45 1.01 -0.00 -1.27 120.40 129.20 2x5c s VAL 63 Ca 0.38 2.00 0.05 0.00 0.00 0.00 0.00 61.98 64.41 2x5c s VAL 63 Cb -0.21 -4.30 -0.02 0.00 0.00 0.00 0.00 36.38 31.85 2x5c s VAL 63 CO 0.24 -0.06 0.21 -0.24 0.00 0.00 0.00 175.10 175.25 2x5c n SER 64 N 5.48 -0.54 -4.29 3.32 2.88 -0.56 -4.79 113.62 115.13 2x5c n SER 64 Ca 0.09 -2.53 -0.23 0.00 -1.33 0.00 0.00 58.87 54.87 2x5c n SER 64 Cb 0.48 1.23 -0.12 0.00 -0.75 0.00 0.00 64.21 65.05 2x5c n SER 64 CO 0.00 0.00 0.00 0.27 -1.23 0.00 0.00 175.04 174.08 2x5c s ILE 65 N -2.94 1.68 0.07 2.46 -4.36 -1.26 -1.35 121.20 115.50 2x5c s ILE 65 Ca 0.28 -1.63 0.07 0.00 -0.26 0.00 0.00 60.65 59.10 2x5c s ILE 65 Cb 0.01 -1.60 -0.03 0.00 1.25 0.00 0.00 42.46 42.10 2x5c s ILE 65 CO 0.20 -0.16 -0.20 -0.69 0.24 0.00 0.00 174.94 174.33 2x5c s VAL 66 N -1.45 1.59 -0.15 8.37 1.01 0.30 -4.93 120.40 125.14 2x5c s VAL 66 Ca 0.08 -1.30 0.01 0.00 0.00 0.00 0.00 61.98 60.77 2x5c s VAL 66 Cb -0.09 -1.41 0.00 0.00 0.00 0.00 0.00 36.38 34.88 2x5c s VAL 66 CO 0.05 0.06 -0.17 -0.70 0.00 0.00 0.00 175.10 174.34 2x5c s GLU 67 N -1.46 3.16 0.94 2.72 2.12 -1.26 -1.32 118.70 123.60 2x5c s GLU 67 Ca 0.06 -0.78 -0.12 0.00 0.36 0.00 0.00 54.97 54.49 2x5c s GLU 67 Cb -0.09 -2.57 0.16 0.00 0.26 0.00 0.00 34.13 31.89 2x5c s GLU 67 CO 0.03 0.01 1.09 0.95 -0.54 0.00 0.00 175.26 176.79 2x5c s THR 68 N 0.81 2.46 0.64 -1.70 -4.23 -0.69 -4.89 115.64 108.04 2x5c s THR 68 Ca -0.06 0.15 0.37 0.00 -1.18 0.00 0.00 61.69 60.97 2x5c s THR 68 Cb -0.15 -2.53 0.39 0.00 1.34 0.00 0.00 72.50 71.55 2x5c s THR 68 CO -0.01 -0.20 2.25 0.11 -0.54 0.00 0.00 174.62 176.23 2x5c h LYS 69 N -1.77 0.00 -0.16 3.99 1.57 -1.99 -2.01 116.57 116.20 2x5c h LYS 69 Ca -0.51 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.27 2x5c h LYS 69 Cb 1.29 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.60 2x5c h LYS 69 CO 0.53 0.00 0.00 0.09 -0.57 0.00 0.00 179.45 179.50 2x5c n ASN 70 N -3.37 2.37 0.00 0.86 3.02 -1.26 -4.93 115.26 111.95 2x5c n ASN 70 Ca -0.02 -1.80 0.00 0.00 -0.03 0.00 0.00 54.58 52.73 2x5c n ASN 70 Cb 0.15 -0.09 0.00 0.00 -0.61 0.00 0.00 39.78 39.23 2x5c n ASN 70 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2x5c n GLY 71 N 1.28 0.74 3.68 7.41 0.00 -0.76 -5.06 105.19 112.49 2x5c n GLY 71 Ca 0.17 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.78 2x5c n GLY 71 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 2x5c s TYR 72 N -2.16 3.45 -0.22 1.61 5.04 -1.26 -4.84 117.35 118.97 2x5c s TYR 72 Ca 0.00 1.19 -0.16 0.00 -2.44 0.00 0.00 57.07 55.66 2x5c s TYR 72 Cb 0.00 -2.92 -0.04 0.00 0.35 0.00 0.00 41.96 39.35 2x5c s TYR 72 CO 0.00 -0.14 0.43 0.15 -1.34 0.00 0.00 175.55 174.65 2x5c s LYS 73 N 1.76 4.13 0.34 4.97 1.02 -1.26 -1.70 119.74 128.99 2x5c s LYS 73 Ca 0.36 0.23 0.10 0.00 0.02 0.00 0.00 55.97 56.68 2x5c s LYS 73 Cb -0.17 -3.58 -0.06 0.00 -0.52 0.00 0.00 37.83 33.50 2x5c s LYS 73 CO 0.14 -0.15 -0.08 1.52 -0.92 0.00 0.00 175.35 175.86 2x5c s TYR 74 N 1.65 2.44 0.02 3.18 -0.85 -0.43 -4.92 117.35 118.43 2x5c s TYR 74 Ca 0.20 -0.46 -0.11 0.00 -0.52 0.00 0.00 57.07 56.17 2x5c s TYR 74 Cb -0.15 -1.37 -0.06 0.00 0.38 0.00 0.00 41.96 40.76 2x5c s TYR 74 CO 0.09 0.57 0.37 -0.51 -1.52 0.00 0.00 175.55 174.55 2x5c s LEU 75 N -3.63 4.41 0.09 -3.49 1.43 -1.26 -0.54 118.68 115.69 2x5c s LEU 75 Ca 0.33 0.82 0.00 0.00 -1.03 0.00 0.00 54.13 54.25 2x5c s LEU 75 Cb 0.01 -2.72 -0.04 0.00 0.03 0.00 0.00 46.19 43.47 2x5c s LEU 75 CO 0.17 0.26 -0.03 0.68 0.23 0.00 0.00 176.35 177.67 2x5c s VAL 76 N -1.22 0.38 -0.22 -1.59 -7.23 -0.46 -0.83 120.40 109.22 2x5c s VAL 76 Ca 0.27 -1.88 -0.03 0.00 -1.81 0.00 0.00 61.98 58.53 2x5c s VAL 76 Cb -0.15 -1.69 -0.00 0.00 0.56 0.00 0.00 36.38 35.10 2x5c s VAL 76 CO 0.15 -0.84 -0.05 -0.63 -0.31 0.00 0.00 175.10 173.41 2x5c s ILE 77 N -3.83 3.22 -0.41 -0.62 -1.09 -0.28 -1.50 121.20 116.69 2x5c s ILE 77 Ca 0.12 -0.62 -0.18 0.00 -2.23 0.00 0.00 60.65 57.74 2x5c s ILE 77 Cb 0.07 -2.49 0.02 0.00 -1.58 0.00 0.00 42.46 38.47 2x5c s ILE 77 CO -0.06 0.38 0.50 -0.13 -1.23 0.00 0.00 174.94 174.41 2x5c s ARG 78 N 1.44 3.26 0.02 2.79 0.52 -0.40 -0.65 118.95 125.93 2x5c s ARG 78 Ca 0.05 -0.54 -0.24 0.00 -0.52 0.00 0.00 55.73 54.48 2x5c s ARG 78 Cb -0.15 -3.93 -0.05 0.00 0.52 0.00 0.00 34.95 31.34 2x5c s ARG 78 CO -0.04 -0.84 0.72 -1.01 0.02 0.00 0.00 175.30 174.15 2x5c s HIS 79 N 2.36 3.71 -0.37 -0.53 3.76 0.16 -1.12 115.29 123.26 2x5c s HIS 79 Ca 0.16 1.39 0.00 0.00 -0.15 0.00 0.00 55.06 56.46 2x5c s HIS 79 Cb -0.16 -2.77 0.01 0.00 1.11 0.00 0.00 32.58 30.77 2x5c s HIS 79 CO 0.15 0.27 0.70 -2.30 -0.85 0.00 0.00 174.74 172.71 2x5c n PRO 80 N 2.90 0.00 -0.63 8.40 -0.02 -1.26 0.11 135.00 144.50 2x5c n PRO 80 Ca -0.03 0.20 0.09 0.00 -2.02 0.00 0.00 63.50 61.74 2x5c n PRO 80 Cb 0.50 -1.82 0.36 0.00 -0.02 0.00 0.00 33.50 32.53 2x5c n PRO 80 CO 0.00 0.00 0.00 -0.40 1.98 0.00 0.00 175.50 177.08 2x5c n ASP 81 N -1.21 4.83 0.00 2.55 5.75 -1.26 -4.96 116.55 122.25 2x5c n ASP 81 Ca -0.00 -2.47 0.00 0.00 -0.01 0.00 0.00 54.79 52.30 2x5c n ASP 81 Cb 0.31 -0.59 0.00 0.00 -1.03 0.00 0.00 41.12 39.82 2x5c n ASP 81 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 2x5c n GLY 82 N 1.10 3.25 3.71 6.12 0.00 0.30 -5.05 105.19 114.63 2x5c n GLY 82 Ca 0.26 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.86 2x5c n GLY 82 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2x5c s GLY 83 N -2.77 1.39 -0.09 -0.02 0.00 -1.16 -4.69 107.32 99.97 2x5c s GLY 83 Ca 0.00 1.44 0.03 0.00 0.00 0.00 0.00 44.72 46.20 2x5c s GLY 83 CO 0.00 2.86 -0.19 -0.51 0.00 0.00 0.00 173.10 175.27 2x5c s THR 84 N 1.70 1.65 -0.06 0.90 -4.23 -1.26 0.40 115.64 114.75 2x5c s THR 84 Ca 0.75 -0.78 0.06 0.00 -1.18 0.00 0.00 61.69 60.53 2x5c s THR 84 Cb -0.46 -1.45 -0.01 0.00 1.34 0.00 0.00 72.50 71.92 2x5c s THR 84 CO 0.33 0.47 -0.24 -1.00 -0.54 0.00 0.00 174.62 173.64 2x5c s HIS 85 N 0.49 2.31 0.32 3.99 3.76 0.17 -4.93 115.29 121.41 2x5c s HIS 85 Ca -0.17 -0.70 -0.29 0.00 -0.15 0.00 0.00 55.06 53.76 2x5c s HIS 85 Cb -0.17 -1.52 -0.10 0.00 1.11 0.00 0.00 32.58 31.89 2x5c s HIS 85 CO 0.06 -0.22 1.28 0.99 -0.85 0.00 0.00 174.74 176.00 2x5c s THR 86 N -0.11 2.86 -0.25 1.30 2.01 -1.26 -1.12 115.64 119.06 2x5c s THR 86 Ca -0.04 0.85 -0.18 0.00 0.31 0.00 0.00 61.69 62.64 2x5c s THR 86 Cb -0.14 -3.54 -0.03 0.00 0.01 0.00 0.00 72.50 68.80 2x5c s THR 86 CO 0.04 0.20 0.50 -0.69 -0.69 0.00 0.00 174.62 173.98 2x5c s VAL 87 N -1.07 5.09 0.58 3.82 1.01 -0.01 -4.82 120.40 125.00 2x5c s VAL 87 Ca 0.49 0.86 -0.20 0.00 0.00 0.00 0.00 61.98 63.13 2x5c s VAL 87 Cb -0.38 -3.82 -0.04 0.00 0.00 0.00 0.00 36.38 32.14 2x5c s VAL 87 CO 0.50 0.11 1.30 -2.84 0.00 0.00 0.00 175.10 174.17 2x5c s PRO 88 N 2.13 2.95 0.55 2.72 0.02 -1.26 -4.67 135.00 137.45 2x5c s PRO 88 Ca 0.21 2.08 0.34 0.00 0.02 0.00 0.00 61.00 63.64 2x5c s PRO 88 Cb -0.16 -2.07 1.50 0.00 0.02 0.00 0.00 34.50 33.80 2x5c s PRO 88 CO 0.09 -1.29 2.04 0.87 -0.33 0.00 0.00 177.00 178.38 2x5c h LYS 89 N 1.09 0.00 -0.35 5.54 1.57 -1.96 -2.60 116.57 119.85 2x5c h LYS 89 Ca -0.51 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.27 2x5c h LYS 89 Cb 1.31 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.62 2x5c h LYS 89 CO 0.56 0.04 0.00 0.25 -0.57 0.00 0.00 179.45 179.73 2x5c n THR 90 N -3.19 0.46 -3.05 -0.16 -2.24 -1.26 -4.56 114.28 100.29 2x5c n THR 90 Ca -0.00 -0.56 -0.18 0.00 -2.27 0.00 0.00 64.05 61.04 2x5c n THR 90 Cb 0.27 0.47 -0.03 0.00 -2.10 0.00 0.00 70.33 68.94 2x5c n THR 90 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 2x5c n ASP 91 N 0.81 -0.77 -0.60 3.42 2.03 -0.98 -4.93 116.55 115.52 2x5c n ASP 91 Ca 0.17 -2.93 0.06 0.00 0.52 0.00 0.00 54.79 52.61 2x5c n ASP 91 Cb 0.42 0.17 0.17 0.00 -0.72 0.00 0.00 41.12 41.16 2x5c n ASP 91 CO 0.00 0.00 0.00 2.30 -1.92 0.00 0.00 177.20 177.58 2x5c n ILE 92 N 1.37 1.55 -0.25 5.18 -5.35 -1.26 -4.57 119.36 116.04 2x5c n ILE 92 Ca 0.17 -1.43 0.00 0.00 -0.27 0.00 0.00 62.75 61.22 2x5c n ILE 92 Cb 0.57 0.16 0.12 0.00 -1.74 0.00 0.00 39.64 38.76 2x5c n ILE 92 CO 0.00 0.00 0.00 0.77 -1.76 0.00 0.00 176.55 175.56 2x5c h SER 93 N 1.52 0.54 0.43 7.28 4.64 -1.95 0.20 113.55 126.19 2x5c h SER 93 Ca 0.00 0.04 -0.12 0.00 -0.47 0.00 0.00 61.79 61.25 2x5c h SER 93 Cb 0.99 -0.06 -0.01 0.00 -0.31 0.00 0.00 62.40 63.01 2x5c h SER 93 CO 0.08 0.33 -0.52 0.00 -0.87 0.00 0.00 176.83 175.85 2x5c h ALA 94 N 1.39 1.06 -0.24 5.18 0.00 -1.88 -0.29 119.26 124.47 2x5c h ALA 94 Ca 0.33 -0.48 -0.09 0.00 0.00 0.00 0.00 54.91 54.67 2x5c h ALA 94 Cb 0.28 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.98 2x5c h ALA 94 CO -0.22 0.66 -0.21 0.82 0.00 0.00 0.00 179.25 180.30 2x5c h ILE 95 N 0.08 1.31 -0.67 0.00 1.08 -1.67 -2.42 117.51 115.22 2x5c h ILE 95 Ca -0.00 -1.36 -0.01 0.00 -0.39 0.00 0.00 64.86 63.10 2x5c h ILE 95 Cb 0.95 1.65 -0.03 0.00 -3.07 0.00 0.00 36.82 36.32 2x5c h ILE 95 CO 0.07 0.42 0.39 -0.07 -0.69 0.00 0.00 178.15 178.28 2x5c h LEU 96 N 0.28 0.82 -0.45 1.44 3.38 -0.78 -0.24 115.31 119.76 2x5c h LEU 96 Ca 0.04 -0.07 0.05 0.00 0.09 0.00 0.00 57.88 57.99 2x5c h LEU 96 Cb 0.76 -0.21 -0.04 0.00 0.09 0.00 0.00 40.66 41.26 2x5c h LEU 96 CO 0.05 0.65 0.19 0.50 0.09 0.00 0.00 178.44 179.92 2x5c h LYS 97 N 0.91 0.37 -0.48 1.13 3.64 -1.00 -0.15 116.57 120.99 2x5c h LYS 97 Ca 0.24 -0.02 -0.13 0.00 -1.27 0.00 0.00 60.65 59.47 2x5c h LYS 97 Cb -0.00 -0.08 -0.01 0.00 -0.41 0.00 0.00 32.23 31.72 2x5c h LYS 97 CO -0.04 0.24 -0.19 1.49 -2.27 0.00 0.00 179.45 178.68 2x5c h GLU 98 N 0.38 0.97 -0.59 1.90 4.57 -1.07 -1.99 114.58 118.76 2x5c h GLU 98 Ca 0.20 -0.40 0.01 0.00 -1.18 0.00 0.00 59.36 58.00 2x5c h GLU 98 Cb 0.16 -0.04 -0.03 0.00 -0.16 0.00 0.00 28.75 28.68 2x5c h GLU 98 CO -0.18 1.07 0.39 -0.07 -1.18 0.00 0.00 179.01 179.04 2x5c h LEU 99 N 0.84 0.66 -0.36 1.64 3.38 -0.72 -0.17 115.31 120.58 2x5c h LEU 99 Ca 0.11 -0.02 0.01 0.00 0.09 0.00 0.00 57.88 58.08 2x5c h LEU 99 Cb 0.76 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 41.33 2x5c h LEU 99 CO 0.06 0.47 0.23 0.00 0.09 0.00 0.00 178.44 179.30 2x5c h GLU 101 N 0.48 0.50 -0.53 0.00 4.39 -0.48 -1.81 114.58 117.14 2x5c h GLU 101 Ca 0.13 -0.12 0.06 0.00 0.34 0.00 0.00 59.36 59.77 2x5c h GLU 101 Cb -0.05 -0.07 -0.05 0.00 -0.10 0.00 0.00 28.75 28.48 2x5c h GLU 101 CO -0.03 0.57 0.23 0.28 -1.16 0.00 0.00 179.01 178.89 2x5c h VAL 102 N 0.35 0.88 -0.30 3.13 2.07 -1.03 -1.17 116.25 120.18 2x5c h VAL 102 Ca 0.10 -0.15 0.04 0.00 0.82 0.00 0.00 66.70 67.51 2x5c h VAL 102 Cb 0.29 0.40 -0.04 0.00 -1.52 0.00 0.00 31.29 30.42 2x5c h VAL 102 CO 0.00 0.08 0.04 0.50 0.02 0.00 0.00 177.57 178.22 2x5c h LYS 103 N 0.44 0.14 -0.90 1.57 3.64 -0.44 -0.33 116.57 120.69 2x5c h LYS 103 Ca 0.25 -0.01 0.03 0.00 -1.27 0.00 0.00 60.65 59.65 2x5c h LYS 103 Cb 0.22 -0.03 -0.05 0.00 -0.41 0.00 0.00 32.23 31.96 2x5c h LYS 103 CO -0.21 0.09 0.59 0.87 -2.27 0.00 0.00 179.45 178.52 2x5c h LYS 104 N 0.15 1.12 -0.62 1.90 1.57 -1.11 0.51 116.57 120.09 2x5c h LYS 104 Ca 0.14 -0.07 -0.03 0.00 -1.87 0.00 0.00 60.65 58.82 2x5c h LYS 104 Cb 0.16 -0.25 -0.03 0.00 0.08 0.00 0.00 32.23 32.19 2x5c h LYS 104 CO -0.20 0.74 0.26 -0.44 -0.57 0.00 0.00 179.45 179.24 2x5c h ASP 105 N 1.15 0.84 -0.12 0.86 3.32 -0.45 -1.27 116.42 120.76 2x5c h ASP 105 Ca 0.35 -0.16 -0.15 0.00 0.02 0.00 0.00 57.03 57.10 2x5c h ASP 105 Cb -0.03 -0.22 -0.01 0.00 0.22 0.00 0.00 39.33 39.30 2x5c h ASP 105 CO -0.11 0.77 -0.44 -0.07 -1.72 0.00 0.00 179.24 177.67 2x5c h LEU 106 N 0.85 0.71 -0.63 1.55 3.38 -0.78 -1.67 115.31 118.73 2x5c h LEU 106 Ca 0.21 -0.34 0.05 0.00 0.09 0.00 0.00 57.88 57.89 2x5c h LEU 106 Cb 0.18 -0.20 -0.05 0.00 0.09 0.00 0.00 40.66 40.68 2x5c h LEU 106 CO -0.02 1.05 0.36 -0.33 0.09 0.00 0.00 178.44 179.59 2x5c h GLU 107 N 0.54 0.65 -0.47 1.13 5.08 -0.75 -0.76 114.58 120.00 2x5c h GLU 107 Ca 0.04 -0.04 -0.02 0.00 -1.00 0.00 0.00 59.36 58.33 2x5c h GLU 107 Cb 0.98 -0.15 -0.02 0.00 0.50 0.00 0.00 28.75 30.06 2x5c h GLU 107 CO 0.09 0.43 0.20 -0.92 -1.00 0.00 0.00 179.01 177.81 2x5c h TYR 108 N 0.67 0.71 -0.58 4.33 3.20 -0.97 -0.16 116.97 124.17 2x5c h TYR 108 Ca 0.27 -0.05 -0.02 0.00 3.14 0.00 0.00 58.73 62.07 2x5c h TYR 108 Cb 0.14 -0.21 -0.03 0.00 1.54 0.00 0.00 36.73 38.17 2x5c h TYR 108 CO -0.08 0.59 0.27 0.28 -1.64 0.00 0.00 178.16 177.58 2x5c h VAL 109 N 0.62 1.21 -0.11 1.81 2.07 -1.07 -1.58 116.25 119.21 2x5c h VAL 109 Ca 0.16 -0.61 -0.10 0.00 0.82 0.00 0.00 66.70 66.96 2x5c h VAL 109 Cb 0.17 0.55 -0.01 0.00 -1.52 0.00 0.00 31.29 30.48 2x5c h VAL 109 CO -0.02 0.25 -0.40 -0.07 0.02 0.00 0.00 177.57 177.35 2x5c h LEU 110 N 0.79 0.24 -0.84 2.57 3.38 -0.93 -1.07 115.31 119.44 2x5c h LEU 110 Ca 0.20 -0.10 -0.04 0.00 0.09 0.00 0.00 57.88 58.03 2x5c h LEU 110 Cb 0.14 -0.07 -0.04 0.00 0.09 0.00 0.00 40.66 40.78 2x5c h LEU 110 CO -0.02 0.62 0.38 0.50 0.09 0.00 0.00 178.44 180.00 2x5c h LYS 111 N 0.20 1.22 -0.38 1.13 3.64 -0.49 -0.55 116.57 121.34 2x5c h LYS 111 Ca 0.02 -0.19 -0.15 0.00 -1.27 0.00 0.00 60.65 59.06 2x5c h LYS 111 Cb 0.79 -0.21 -0.01 0.00 -0.41 0.00 0.00 32.23 32.39 2x5c h LYS 111 CO 0.06 0.95 -0.35 0.00 -2.27 0.00 0.00 179.45 177.85 2x5c h ARG 112 N 1.20 0.87 -0.61 1.90 2.47 -0.55 -0.24 114.38 119.42 2x5c h ARG 112 Ca 0.28 -0.43 0.05 0.00 -1.26 0.00 0.00 59.98 58.62 2x5c h ARG 112 Cb 0.15 0.00 -0.05 0.00 -1.65 0.00 0.00 29.97 28.43 2x5c h ARG 112 CO -0.03 1.08 0.34 1.88 0.56 0.00 0.00 179.97 183.80 2x5c h TYR 113 N 0.72 0.63 -0.44 3.04 -1.99 -0.90 0.08 116.97 118.11 2x5c h TYR 113 Ca 0.07 0.02 -0.03 0.00 2.00 0.00 0.00 58.73 60.79 2x5c h TYR 113 Cb 0.92 -0.19 -0.02 0.00 2.00 0.00 0.00 36.73 39.44 2x5c h TYR 113 CO 0.05 0.31 0.17 -0.22 -0.00 0.00 0.00 178.16 178.47 2x5c h LYS 114 N 0.64 0.67 -0.20 4.88 3.64 -0.66 -0.79 116.57 124.75 2x5c h LYS 114 Ca 0.27 -0.13 0.00 0.00 -1.27 0.00 0.00 60.65 59.53 2x5c h LYS 114 Cb 0.14 -0.11 -0.01 0.00 -0.41 0.00 0.00 32.23 31.85 2x5c h LYS 114 CO -0.16 0.62 0.13 0.93 -2.27 0.00 0.00 179.45 178.70 2x5c h GLU 115 N 0.57 0.27 -0.20 1.90 5.08 -0.70 0.62 114.58 122.11 2x5c h GLU 115 Ca 0.15 -0.02 -0.10 0.00 -1.00 0.00 0.00 59.36 58.39 2x5c h GLU 115 Cb 0.21 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.38 2x5c h GLU 115 CO -0.01 0.18 -0.30 1.88 -1.00 0.00 0.00 179.01 179.75 2x5c h TYR 116 N 0.27 0.45 0.20 4.33 0.05 -0.68 0.23 116.97 121.82 2x5c h TYR 116 Ca 0.07 -0.10 -0.01 0.00 0.05 0.00 0.00 58.73 58.74 2x5c h TYR 116 Cb -0.03 -0.11 0.00 0.00 1.01 0.00 0.00 36.73 37.60 2x5c h TYR 116 CO -0.06 0.67 -0.10 0.93 -1.05 0.00 0.00 178.16 178.55 2x5c h GLU 117 N 0.35 -0.26 -0.01 4.88 5.08 -1.05 -1.21 114.58 122.36 2x5c h GLU 117 Ca 0.05 0.02 -0.10 0.00 -1.00 0.00 0.00 59.36 58.33 2x5c h GLU 117 Cb 0.71 0.06 0.01 0.00 0.50 0.00 0.00 28.75 30.03 2x5c h GLU 117 CO 0.05 0.13 -0.37 0.93 -1.00 0.00 0.00 179.01 178.76 2x5c h GLU 118 N -0.86 0.27 0.00 2.33 5.08 -0.86 -2.34 114.58 118.20 2x5c h GLU 118 Ca -0.03 -0.27 -0.31 0.00 -1.00 0.00 0.00 59.36 57.75 2x5c h GLU 118 Cb 0.51 0.07 -0.05 0.00 0.50 0.00 0.00 28.75 29.78 2x5c h GLU 118 CO 0.05 0.97 -1.87 0.39 -1.00 0.00 0.00 179.01 177.55 2x5c n GLU 119 N -4.41 0.65 0.01 2.33 1.02 0.70 -4.40 120.64 116.54 2x5c n GLU 119 Ca -0.10 0.23 0.12 0.00 -0.02 0.00 0.00 57.16 57.39 2x5c n GLU 119 Cb 0.56 -1.73 0.14 0.00 -0.02 0.00 0.00 31.44 30.38 2x5c n GLU 119 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 2x5c n GLY 120 N 1.61 -1.21 2.35 0.62 0.00 -0.59 -4.98 105.19 102.99 2x5c n GLY 120 Ca -0.21 -0.39 0.00 0.00 0.00 0.00 0.00 46.02 45.42 2x5c n GLY 120 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2x5c n GLY 121 N 1.46 0.53 3.69 -0.02 0.00 -0.83 -4.90 105.19 105.12 2x5c n GLY 121 Ca 0.04 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.65 2x5c n GLY 121 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2x5c s VAL 122 N -2.25 4.86 -0.86 1.61 1.01 -0.52 -4.96 120.40 119.29 2x5c s VAL 122 Ca 0.00 1.81 -0.15 0.00 0.00 0.00 0.00 61.98 63.64 2x5c s VAL 122 Cb 0.00 -4.21 0.21 0.00 0.00 0.00 0.00 36.38 32.38 2x5c s VAL 122 CO 0.00 0.06 0.85 -0.54 0.00 0.00 0.00 175.10 175.47 2x5c s LYS 123 N 1.81 3.64 0.19 2.72 1.02 -1.26 -3.99 119.74 123.87 2x5c s LYS 123 Ca 0.43 -2.39 -0.06 0.00 0.02 0.00 0.00 55.97 53.97 2x5c s LYS 123 Cb -0.18 -4.52 0.11 0.00 -0.52 0.00 0.00 37.83 32.72 2x5c s LYS 123 CO 0.17 -1.37 1.57 0.74 -0.92 0.00 0.00 175.35 175.54 2x5c h PHE 124 N 7.89 0.95 -3.42 3.18 0.04 -1.97 -3.34 116.94 120.26 2x5c h PHE 124 Ca 0.12 -0.24 -0.76 0.00 2.80 0.00 0.00 57.97 59.88 2x5c h PHE 124 Cb 1.03 -0.21 -0.24 0.00 2.20 0.00 0.00 35.95 38.72 2x5c h PHE 124 CO 1.05 1.01 0.09 0.00 -0.60 0.00 0.00 178.31 179.85 2x5c s ALA 126 N 1.00 3.49 0.00 0.00 0.00 -1.26 -5.25 121.76 119.75 2x5c s ALA 126 Ca 0.15 1.24 0.00 0.00 0.00 0.00 0.00 51.96 53.35 2x5c s ALA 126 Cb -0.16 -3.87 0.00 0.00 0.00 0.00 0.00 23.12 19.09 2x5c s ALA 126 CO -0.05 -1.70 0.00 -1.91 0.00 0.00 0.00 175.76 172.10