#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dka h GLN 6 N 0.00 0.00 0.22 1.20 -0.00 -2.00 -1.86 115.11 112.67 3dka h GLN 6 Ca 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 58.65 58.64 3dka h GLN 6 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27.48 27.48 3dka h GLN 6 CO 0.00 0.46 -0.11 0.82 0.00 0.00 0.00 178.83 180.00 3dka h ILE 7 N 0.00 0.85 -0.20 2.39 2.04 -1.98 0.84 117.51 121.45 3dka h ILE 7 Ca -0.00 -0.41 -0.03 0.00 1.00 0.00 0.00 64.86 65.42 3dka h ILE 7 Cb 1.16 1.09 -0.01 0.00 -0.74 0.00 0.00 36.82 38.32 3dka h ILE 7 CO 0.06 0.09 0.00 0.58 0.00 0.00 0.00 178.15 178.88 3dka h VAL 8 N -0.50 1.25 -0.30 1.67 2.07 -1.85 -1.50 116.25 117.09 3dka h VAL 8 Ca -0.03 -0.86 0.05 0.00 0.82 0.00 0.00 66.70 66.68 3dka h VAL 8 Cb 0.38 1.42 -0.05 0.00 -1.52 0.00 0.00 31.29 31.52 3dka h VAL 8 CO 0.05 0.26 0.00 -1.28 0.02 0.00 0.00 177.57 176.63 3dka h SER 9 N 0.12 -0.11 -0.29 0.57 0.87 -1.36 -0.56 113.55 112.80 3dka h SER 9 Ca 0.06 0.07 -0.10 0.00 -1.23 0.00 0.00 61.79 60.58 3dka h SER 9 Cb 0.39 0.12 -0.02 0.00 -0.44 0.00 0.00 62.40 62.45 3dka h SER 9 CO 0.01 -0.02 -0.18 -0.74 -0.53 0.00 0.00 176.83 175.37 3dka h HIS 10 N 0.10 0.83 0.85 2.24 6.17 -0.77 -1.00 115.15 123.57 3dka h HIS 10 Ca 0.15 -0.17 -0.04 0.00 0.71 0.00 0.00 60.37 61.01 3dka h HIS 10 Cb 0.19 -0.20 0.01 0.00 2.52 0.00 0.00 27.41 29.92 3dka h HIS 10 CO -0.22 0.87 -0.42 0.35 0.71 0.00 0.00 177.93 179.22 3dka h PHE 11 N 0.66 -1.08 -0.31 5.26 3.57 -0.95 -3.18 116.94 120.92 3dka h PHE 11 Ca 0.10 -0.02 0.03 0.00 3.53 0.00 0.00 57.97 61.61 3dka h PHE 11 Cb 0.67 0.36 -0.02 0.00 2.79 0.00 0.00 35.95 39.76 3dka h PHE 11 CO 0.03 -0.67 0.21 -0.07 -2.23 0.00 0.00 178.31 175.58 3dka h LEU 12 N -1.15 0.24 -1.57 0.59 3.38 -1.02 0.06 115.31 115.84 3dka h LEU 12 Ca -0.12 -0.00 0.25 0.00 0.09 0.00 0.00 57.88 58.10 3dka h LEU 12 Cb 0.88 -0.06 -0.07 0.00 0.09 0.00 0.00 40.66 41.51 3dka h LEU 12 CO 0.19 0.17 0.66 -1.28 0.09 0.00 0.00 178.44 178.26 3dka h SER 13 N 0.28 0.32 0.00 -0.43 0.87 -1.16 0.27 113.55 113.71 3dka h SER 13 Ca 0.13 0.05 -0.43 0.00 -1.23 0.00 0.00 61.79 60.31 3dka h SER 13 Cb 0.16 -0.01 -0.07 0.00 -0.44 0.00 0.00 62.40 62.04 3dka h SER 13 CO -0.03 0.09 -2.51 1.41 -0.53 0.00 0.00 176.83 175.27 3dka n HIS 14 N -4.49 0.01 -0.17 2.24 8.25 -0.47 -0.95 115.22 119.65 3dka n HIS 14 Ca 0.22 0.00 -0.01 0.00 -0.26 0.00 0.00 57.72 57.68 3dka n HIS 14 Cb 0.86 -1.00 0.23 0.00 1.12 0.00 0.00 29.99 31.20 3dka n HIS 14 CO 0.00 0.00 0.00 -0.09 0.64 0.00 0.00 176.34 176.89 3dka h ARG 15 N -0.50 0.91 -0.79 -0.41 9.65 -0.92 -1.68 114.38 120.64 3dka h ARG 15 Ca -0.64 -0.11 0.09 0.00 -1.10 0.00 0.00 59.98 58.22 3dka h ARG 15 Cb 1.76 -0.18 -0.05 0.00 -1.39 0.00 0.00 29.97 30.11 3dka h ARG 15 CO -0.26 0.69 0.52 -0.91 2.80 0.00 0.00 179.97 182.80 3dka h ASN 16 N 0.91 0.68 -0.10 -3.80 2.35 -0.70 -0.43 115.58 114.49 3dka h ASN 16 Ca 0.23 0.01 -0.08 0.00 -0.55 0.00 0.00 56.30 55.91 3dka h ASN 16 Cb 0.06 -0.13 0.00 0.00 0.05 0.00 0.00 38.32 38.30 3dka h ASN 16 CO -0.03 0.41 -0.25 0.58 -1.65 0.00 0.00 177.43 176.49 3dka h VAL 17 N 0.76 1.39 -0.75 2.81 2.07 -1.53 -2.05 116.25 118.95 3dka h VAL 17 Ca 0.36 -1.55 0.13 0.00 0.82 0.00 0.00 66.70 66.46 3dka h VAL 17 Cb 0.39 2.13 -0.09 0.00 -1.52 0.00 0.00 31.29 32.20 3dka h VAL 17 CO -0.13 0.45 0.31 0.74 0.02 0.00 0.00 177.57 178.96 3dka h THR 18 N -0.09 0.69 -0.36 2.57 2.02 -0.91 -0.13 112.91 116.70 3dka h THR 18 Ca -0.00 -0.16 -0.14 0.00 0.77 0.00 0.00 66.41 66.88 3dka h THR 18 Cb 0.85 0.18 -0.01 0.00 -1.74 0.00 0.00 68.15 67.42 3dka h THR 18 CO 0.05 0.09 -0.32 0.78 0.37 0.00 0.00 175.52 176.49 3dka h ASN 19 N 0.47 0.84 -0.41 4.18 2.35 -1.08 -1.69 115.58 120.24 3dka h ASN 19 Ca 0.40 -0.35 -0.09 0.00 -0.55 0.00 0.00 56.30 55.72 3dka h ASN 19 Cb 0.59 -0.23 -0.02 0.00 0.05 0.00 0.00 38.32 38.70 3dka h ASN 19 CO -0.38 1.09 -0.05 -0.08 -1.65 0.00 0.00 177.43 176.36 3dka h GLU 20 N 0.68 0.84 -0.40 0.81 4.81 -0.60 -1.83 114.58 118.88 3dka h GLU 20 Ca 0.07 -0.26 -0.13 0.00 -0.13 0.00 0.00 59.36 58.92 3dka h GLU 20 Cb 0.87 -0.08 -0.01 0.00 0.63 0.00 0.00 28.75 30.15 3dka h GLU 20 CO 0.08 0.87 -0.27 -0.07 -0.73 0.00 0.00 179.01 178.89 3dka h LEU 21 N 0.77 0.88 -1.49 1.64 3.38 -0.96 -3.16 115.31 116.37 3dka h LEU 21 Ca 0.14 -0.35 -0.05 0.00 0.09 0.00 0.00 57.88 57.71 3dka h LEU 21 Cb 0.53 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.03 3dka h LEU 21 CO 0.03 1.09 -0.26 0.00 0.09 0.00 0.00 178.44 179.40 3dka h ALA 22 N 0.96 1.55 0.00 1.53 0.00 -0.91 -2.21 119.26 120.18 3dka h ALA 22 Ca 0.09 -0.23 -0.02 0.00 0.00 0.00 0.00 54.91 54.74 3dka h ALA 22 Cb 0.82 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.56 3dka h ALA 22 CO 0.07 0.32 -0.10 0.93 0.00 0.00 0.00 179.25 180.47 3dka h GLU 23 N 0.00 0.00 -0.00 0.00 5.08 -1.30 -2.65 114.58 115.70 3dka h GLU 23 Ca -0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 3dka h GLU 23 Cb 0.46 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.71 3dka h GLU 23 CO 0.03 0.10 -0.07 1.63 -1.00 0.00 0.00 179.01 179.70 3dka n LYS 24 N -3.43 0.92 -3.19 2.33 5.02 -0.83 -4.73 118.16 114.25 3dka n LYS 24 Ca -0.01 -0.31 -0.43 0.00 -2.02 0.00 0.00 58.31 55.53 3dka n LYS 24 Cb 0.25 -1.49 -0.07 0.00 -0.02 0.00 0.00 35.03 33.70 3dka n LYS 24 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 3dka s ILE 25 N -2.29 4.92 0.85 -0.18 1.01 -1.00 -5.00 121.20 119.51 3dka s ILE 25 Ca 0.35 -0.29 -0.11 0.00 0.00 0.00 0.00 60.65 60.60 3dka s ILE 25 Cb 0.21 -4.20 0.10 0.00 0.01 0.00 0.00 42.46 38.58 3dka s ILE 25 CO 0.43 -0.64 1.10 -0.94 0.00 0.00 0.00 174.94 174.89 3dka s SER 26 N 2.25 3.79 0.22 3.58 1.04 -1.26 -4.91 113.70 118.41 3dka s SER 26 Ca 0.16 1.76 0.22 0.00 0.48 0.00 0.00 55.95 58.57 3dka s SER 26 Cb -0.17 -2.41 0.93 0.00 0.10 0.00 0.00 66.02 64.46 3dka s SER 26 CO 0.14 -2.48 1.66 0.29 0.98 0.00 0.00 173.24 173.83 3dka n LYS 27 N -3.80 0.16 0.19 4.02 5.02 -1.26 -1.44 118.16 121.04 3dka n LYS 27 Ca 0.09 0.42 0.08 0.00 -2.02 0.00 0.00 58.31 56.87 3dka n LYS 27 Cb 0.54 -1.82 0.17 0.00 -0.02 0.00 0.00 35.03 33.89 3dka n LYS 27 CO 0.00 0.00 0.00 -0.44 -0.52 0.00 0.00 177.40 176.44 3dka h ASP 28 N 0.00 0.00 -0.55 4.39 3.32 -2.03 -3.31 116.42 118.24 3dka h ASP 28 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 3dka h ASP 28 Cb 0.31 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.86 3dka h ASP 28 CO 0.00 0.26 0.00 1.41 -1.72 0.00 0.00 179.24 179.19 3dka n HIS 29 N -3.20 0.86 -0.34 4.55 8.25 -0.52 -4.44 115.22 120.38 3dka n HIS 29 Ca 0.02 -0.54 0.07 0.00 -0.26 0.00 0.00 57.72 57.01 3dka n HIS 29 Cb 0.60 -0.06 0.25 0.00 1.12 0.00 0.00 29.99 31.90 3dka n HIS 29 CO 0.00 0.00 0.00 1.88 0.64 0.00 0.00 176.34 178.86 3dka h TYR 30 N 3.26 1.09 -0.10 4.41 -1.99 -1.63 -2.21 116.97 119.81 3dka h TYR 30 Ca 0.00 0.03 0.00 0.00 2.00 0.00 0.00 58.73 60.76 3dka h TYR 30 Cb 0.99 -0.35 0.00 0.00 2.00 0.00 0.00 36.73 39.37 3dka h TYR 30 CO 0.44 0.47 0.00 -1.13 -0.00 0.00 0.00 178.16 177.93 3dka n SER 31 N -4.57 1.56 -4.72 3.88 3.41 -1.26 -1.17 113.62 110.74 3dka n SER 31 Ca 0.17 -1.60 -0.42 0.00 -0.26 0.00 0.00 58.87 56.76 3dka n SER 31 Cb 0.32 -0.06 -0.03 0.00 -0.26 0.00 0.00 64.21 64.19 3dka n SER 31 CO 0.00 0.00 0.00 -0.47 -0.16 0.00 0.00 175.04 174.41 3dka s TYR 32 N -1.89 3.03 -0.10 7.33 5.04 -0.83 -4.61 117.35 125.32 3dka s TYR 32 Ca 0.35 0.62 0.01 0.00 -2.44 0.00 0.00 57.07 55.61 3dka s TYR 32 Cb 0.19 -3.95 0.02 0.00 0.35 0.00 0.00 41.96 38.57 3dka s TYR 32 CO 0.30 -3.48 -0.13 0.15 -1.34 0.00 0.00 175.55 171.04 3dka s LYS 33 N 1.01 1.94 0.39 4.97 1.02 -1.26 -0.51 119.74 127.30 3dka s LYS 33 Ca 0.70 -0.46 0.06 0.00 0.02 0.00 0.00 55.97 56.29 3dka s LYS 33 Cb -0.44 -1.72 0.77 0.00 -0.52 0.00 0.00 37.83 35.92 3dka s LYS 33 CO 0.32 -0.10 2.03 -1.35 -0.92 0.00 0.00 175.35 175.33 3dka h PRO 34 N 7.53 0.61 -4.32 -1.68 0.11 -1.95 -3.45 132.00 128.85 3dka h PRO 34 Ca -0.31 -0.05 -0.18 0.00 0.11 0.00 0.00 66.00 65.57 3dka h PRO 34 Cb 1.16 -0.13 -0.14 0.00 0.11 0.00 0.00 31.00 32.01 3dka h PRO 34 CO 0.47 0.43 -0.50 0.00 -0.21 0.00 0.00 178.00 178.19 3dka s ALA 35 N -5.49 0.74 0.26 -0.75 0.00 -1.26 -5.05 121.76 110.20 3dka s ALA 35 Ca -0.09 -1.43 -0.04 0.00 0.00 0.00 0.00 51.96 50.40 3dka s ALA 35 Cb 0.17 1.20 0.33 0.00 0.00 0.00 0.00 23.12 24.82 3dka s ALA 35 CO 0.74 -0.63 1.90 0.93 0.00 0.00 0.00 175.76 178.70 3dka h GLU 36 N 2.58 1.21 -0.63 0.00 3.07 -2.04 -2.44 114.58 116.33 3dka h GLU 36 Ca -0.34 -0.07 0.00 0.00 -0.50 0.00 0.00 59.36 58.45 3dka h GLU 36 Cb 1.24 -0.27 0.00 0.00 -0.84 0.00 0.00 28.75 28.88 3dka h GLU 36 CO 0.50 0.80 0.00 0.25 -1.40 0.00 0.00 179.01 179.16 3dka n THR 37 N -4.46 1.44 0.00 1.13 -2.24 -1.26 -5.10 114.28 103.79 3dka n THR 37 Ca 0.14 -0.88 0.00 0.00 -2.27 0.00 0.00 64.05 61.03 3dka n THR 37 Cb 0.10 -0.03 0.00 0.00 -2.10 0.00 0.00 70.33 68.30 3dka n THR 37 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 3dka n SER 38 N 0.73 0.00 -4.78 3.42 7.64 -0.92 -5.16 113.62 114.55 3dka n SER 38 Ca 0.19 0.00 -0.23 0.00 1.01 0.00 0.00 58.87 59.84 3dka n SER 38 Cb 0.73 0.00 -0.06 0.00 -1.01 0.00 0.00 64.21 63.87 3dka n SER 38 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 3dka s SER 40 N -1.00 4.72 0.20 6.43 1.04 -1.26 -4.92 113.70 118.91 3dka s SER 40 Ca 0.00 -0.85 -0.10 0.00 0.48 0.00 0.00 55.95 55.48 3dka s SER 40 Cb 0.00 -0.63 0.24 0.00 0.10 0.00 0.00 66.02 65.73 3dka s SER 40 CO 0.00 -0.46 1.76 0.00 0.98 0.00 0.00 173.24 175.52 3dka h ALA 41 N 1.37 0.76 -0.08 5.32 0.00 -0.52 -0.42 119.26 125.69 3dka h ALA 41 Ca -0.43 0.07 -0.20 0.00 0.00 0.00 0.00 54.91 54.35 3dka h ALA 41 Cb 1.26 0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.06 3dka h ALA 41 CO 0.64 -0.16 -0.77 1.05 0.00 0.00 0.00 179.25 180.00 3dka h GLU 42 N 0.44 0.50 -0.87 0.00 4.11 -1.41 -2.56 114.58 114.79 3dka h GLU 42 Ca 0.29 -0.43 -0.01 0.00 0.07 0.00 0.00 59.36 59.28 3dka h GLU 42 Cb 0.31 0.09 -0.04 0.00 0.50 0.00 0.00 28.75 29.62 3dka h GLU 42 CO -0.27 1.06 0.51 0.93 0.07 0.00 0.00 179.01 181.32 3dka h GLU 43 N 0.33 1.18 0.08 1.06 5.08 -1.73 0.21 114.58 120.79 3dka h GLU 43 Ca -0.04 -0.11 -0.00 0.00 -1.00 0.00 0.00 59.36 58.20 3dka h GLU 43 Cb 1.37 -0.25 0.00 0.00 0.50 0.00 0.00 28.75 30.38 3dka h GLU 43 CO 0.14 0.83 -0.04 1.25 -1.00 0.00 0.00 179.01 180.19 3dka h LEU 44 N 1.20 -0.09 -0.27 1.33 5.85 -1.00 -1.94 115.31 120.39 3dka h LEU 44 Ca 0.31 -0.14 -0.05 0.00 0.84 0.00 0.00 57.88 58.84 3dka h LEU 44 Cb -0.04 0.02 -0.01 0.00 0.37 0.00 0.00 40.66 41.01 3dka h LEU 44 CO -0.06 0.09 -0.02 0.58 -0.34 0.00 0.00 178.44 178.69 3dka h VAL 45 N -0.27 1.26 -0.97 1.05 2.07 -1.29 -2.15 116.25 115.96 3dka h VAL 45 Ca -0.01 -0.96 0.05 0.00 0.82 0.00 0.00 66.70 66.60 3dka h VAL 45 Cb 0.23 1.36 -0.06 0.00 -1.52 0.00 0.00 31.29 31.29 3dka h VAL 45 CO 0.02 0.31 0.63 0.11 0.02 0.00 0.00 177.57 178.65 3dka h LYS 46 N 0.26 1.14 -0.63 1.57 1.57 -1.01 -1.79 116.57 117.68 3dka h LYS 46 Ca 0.07 -0.07 -0.05 0.00 -1.87 0.00 0.00 60.65 58.73 3dka h LYS 46 Cb 0.45 -0.26 -0.03 0.00 0.08 0.00 0.00 32.23 32.48 3dka h LYS 46 CO 0.02 0.76 0.18 1.25 -0.57 0.00 0.00 179.45 181.08 3dka h HIS 47 N 1.18 1.03 -0.81 -1.35 2.76 -1.11 -0.62 115.15 116.23 3dka h HIS 47 Ca 0.41 -0.11 0.01 0.00 -2.20 0.00 0.00 60.37 58.47 3dka h HIS 47 Cb 0.10 -0.30 -0.04 0.00 1.55 0.00 0.00 27.41 28.72 3dka h HIS 47 CO -0.01 0.85 0.53 0.82 -1.30 0.00 0.00 177.93 178.83 3dka h ILE 48 N 0.91 1.20 -0.11 6.26 2.04 -0.94 -0.96 117.51 125.91 3dka h ILE 48 Ca 0.20 -0.37 -0.06 0.00 1.00 0.00 0.00 64.86 65.62 3dka h ILE 48 Cb 0.32 0.02 -0.00 0.00 -0.74 0.00 0.00 36.82 36.41 3dka h ILE 48 CO -0.00 0.20 -0.18 -0.07 0.00 0.00 0.00 178.15 178.10 3dka h LEU 49 N 1.09 0.35 -0.29 1.44 3.38 -0.98 -3.10 115.31 117.21 3dka h LEU 49 Ca 0.30 -0.53 -0.20 0.00 0.09 0.00 0.00 57.88 57.53 3dka h LEU 49 Cb -0.12 -0.10 -0.01 0.00 0.09 0.00 0.00 40.66 40.52 3dka h LEU 49 CO -0.07 0.82 -0.86 0.71 0.09 0.00 0.00 178.44 179.14 3dka h THR 50 N -0.10 1.45 -0.27 0.22 1.35 -1.13 -3.14 112.91 111.28 3dka h THR 50 Ca 0.01 -2.47 -0.07 0.00 -0.55 0.00 0.00 66.41 63.33 3dka h THR 50 Cb 0.75 2.38 -0.01 0.00 -1.73 0.00 0.00 68.15 69.54 3dka h THR 50 CO 0.04 0.73 -0.09 0.77 -0.25 0.00 0.00 175.52 176.72 3dka h SER 51 N 0.17 0.55 -0.67 5.36 4.64 -1.24 -1.28 113.55 121.07 3dka h SER 51 Ca -0.05 -0.38 -0.02 0.00 -0.47 0.00 0.00 61.79 60.86 3dka h SER 51 Cb 1.48 -0.15 -0.03 0.00 -0.31 0.00 0.00 62.40 63.38 3dka h SER 51 CO 0.14 0.80 0.32 0.15 -0.87 0.00 0.00 176.83 177.38 3dka h PHE 52 N 0.28 0.96 -0.55 4.77 3.04 -1.64 -2.11 116.94 121.69 3dka h PHE 52 Ca 0.07 -0.05 -0.04 0.00 3.98 0.00 0.00 57.97 61.93 3dka h PHE 52 Cb 0.58 -0.30 -0.02 0.00 2.56 0.00 0.00 35.95 38.77 3dka h PHE 52 CO 0.06 0.71 0.20 1.25 -2.02 0.00 0.00 178.31 178.51 3dka h HIS 53 N 0.92 0.85 -0.05 0.41 2.76 -1.47 0.02 115.15 118.58 3dka h HIS 53 Ca 0.23 -0.07 0.03 0.00 -2.20 0.00 0.00 60.37 58.36 3dka h HIS 53 Cb 0.11 -0.25 -0.04 0.00 1.55 0.00 0.00 27.41 28.78 3dka h HIS 53 CO 0.00 0.70 -0.16 1.25 -1.30 0.00 0.00 177.93 178.42 3dka h LEU 54 N 0.75 -0.49 -0.44 0.26 5.85 -1.09 -1.16 115.31 118.98 3dka h LEU 54 Ca 0.18 0.08 0.03 0.00 0.84 0.00 0.00 57.88 59.01 3dka h LEU 54 Cb 0.23 0.22 -0.03 0.00 0.37 0.00 0.00 40.66 41.44 3dka h LEU 54 CO -0.01 -0.22 0.24 -0.26 -0.34 0.00 0.00 178.44 177.85 3dka h PHE 55 N -0.24 0.45 -0.66 1.25 0.04 -1.05 -1.13 116.94 115.60 3dka h PHE 55 Ca 0.07 0.02 0.10 0.00 2.80 0.00 0.00 57.97 60.96 3dka h PHE 55 Cb 0.34 -0.14 -0.08 0.00 2.20 0.00 0.00 35.95 38.28 3dka h PHE 55 CO -0.24 0.24 0.26 0.00 -0.60 0.00 0.00 178.31 177.97 3dka h ALA 56 N 1.22 0.88 -0.37 2.45 0.00 -0.69 -0.67 119.26 122.07 3dka h ALA 56 Ca 0.18 0.09 -0.08 0.00 0.00 0.00 0.00 54.91 55.10 3dka h ALA 56 Cb 0.06 0.04 -0.02 0.00 0.00 0.00 0.00 17.79 17.88 3dka h ALA 56 CO -0.11 -0.17 -0.11 -0.91 0.00 0.00 0.00 179.25 177.95 3dka h ASN 57 N 0.45 0.64 -0.49 0.00 2.35 -0.72 -0.58 115.58 117.23 3dka h ASN 57 Ca 0.34 -0.18 -0.03 0.00 -0.55 0.00 0.00 56.30 55.88 3dka h ASN 57 Cb 0.43 -0.17 -0.02 0.00 0.05 0.00 0.00 38.32 38.60 3dka h ASN 57 CO -0.32 0.78 0.21 0.58 -1.65 0.00 0.00 177.43 177.03 3dka h VAL 58 N 0.60 1.21 -0.55 2.81 2.07 -0.03 0.89 116.25 123.24 3dka h VAL 58 Ca 0.11 -0.63 -0.08 0.00 0.82 0.00 0.00 66.70 66.92 3dka h VAL 58 Cb 0.54 0.70 -0.02 0.00 -1.52 0.00 0.00 31.29 31.00 3dka h VAL 58 CO 0.03 0.24 0.04 0.40 0.02 0.00 0.00 177.57 178.30 3dka h ILE 59 N 0.66 1.25 -0.14 4.57 2.04 -0.99 0.22 117.51 125.12 3dka h ILE 59 Ca 0.17 -1.02 -0.03 0.00 1.00 0.00 0.00 64.86 64.98 3dka h ILE 59 Cb 0.18 0.78 -0.00 0.00 -0.74 0.00 0.00 36.82 37.04 3dka h ILE 59 CO -0.02 0.37 -0.02 0.50 0.00 0.00 0.00 178.15 178.99 3dka h LYS 60 N 0.86 0.26 0.05 2.37 3.64 -0.78 -3.26 116.57 119.70 3dka h LYS 60 Ca 0.17 -0.09 -0.24 0.00 -1.27 0.00 0.00 60.65 59.22 3dka h LYS 60 Cb 0.45 -0.02 -0.00 0.00 -0.41 0.00 0.00 32.23 32.25 3dka h LYS 60 CO 0.02 0.52 -1.04 0.93 -2.27 0.00 0.00 179.45 177.61 3dka h GLU 61 N -0.03 0.29 0.00 1.90 4.39 -0.79 -3.47 114.58 116.86 3dka h GLU 61 Ca 0.04 -0.37 0.00 0.00 0.34 0.00 0.00 59.36 59.36 3dka h GLU 61 Cb 0.41 0.12 0.00 0.00 -0.10 0.00 0.00 28.75 29.19 3dka h GLU 61 CO 0.01 1.10 0.00 0.41 -1.16 0.00 0.00 179.01 179.37 3dka n GLY 62 N 1.16 0.47 3.45 -3.84 0.00 0.06 -5.03 105.19 101.46 3dka n GLY 62 Ca -0.06 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.74 3dka n GLY 62 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 3dka s ASN 63 N -2.05 2.96 0.00 1.61 0.01 -1.24 -4.19 114.94 112.04 3dka s ASN 63 Ca 0.00 -1.20 0.15 0.00 -0.71 0.00 0.00 52.86 51.10 3dka s ASN 63 Cb 0.00 -0.20 0.52 0.00 0.41 0.00 0.00 41.25 41.97 3dka s ASN 63 CO 0.00 -0.32 1.39 0.00 -1.51 0.00 0.00 177.10 176.66 3dka n ALA 64 N -0.63 2.49 0.18 0.60 0.00 -1.26 -4.37 120.51 117.52 3dka n ALA 64 Ca -0.05 -0.50 0.05 0.00 0.00 0.00 0.00 53.44 52.94 3dka n ALA 64 Cb 0.63 -1.04 0.51 0.00 0.00 0.00 0.00 19.45 19.55 3dka n ALA 64 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 3dka h SER 65 N 1.84 0.11 0.02 0.00 4.64 -1.96 -2.40 113.55 115.81 3dka h SER 65 Ca 0.00 -0.01 0.00 0.00 -0.47 0.00 0.00 61.79 61.31 3dka h SER 65 Cb 0.41 -0.03 0.00 0.00 -0.31 0.00 0.00 62.40 62.47 3dka h SER 65 CO 0.00 0.19 0.00 -0.65 -0.87 0.00 0.00 176.83 175.50 3dka h PRO 66 N 0.12 0.00 0.00 4.77 0.11 -1.89 -0.53 132.00 134.58 3dka h PRO 66 Ca 0.03 0.00 -0.05 0.00 0.11 0.00 0.00 66.00 66.09 3dka h PRO 66 Cb 0.18 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 31.29 3dka h PRO 66 CO 0.01 0.00 -0.24 0.74 -0.21 0.00 0.00 178.00 178.30 3dka h PHE 67 N 0.00 0.00 -0.00 0.65 0.04 -1.78 -3.01 116.94 112.84 3dka h PHE 67 Ca 0.00 0.00 -0.11 0.00 2.80 0.00 0.00 57.97 60.66 3dka h PHE 67 Cb 0.01 0.00 -0.02 0.00 2.20 0.00 0.00 35.95 38.15 3dka h PHE 67 CO 0.00 0.24 -0.54 1.96 -0.60 0.00 0.00 178.31 179.38 3dka h GLN 68 N 0.00 0.01 0.00 1.51 7.50 -1.27 -3.54 115.11 119.31 3dka h GLN 68 Ca -0.00 -0.00 -0.29 0.00 0.50 0.00 0.00 58.65 58.85 3dka h GLN 68 Cb 0.66 0.00 0.14 0.00 0.05 0.00 0.00 27.48 28.33 3dka h GLN 68 CO 0.03 0.54 0.15 0.09 -1.50 0.00 0.00 178.83 178.14 3dka n ASN 69 N -3.90 -1.22 0.00 1.46 5.03 -1.14 -5.19 115.26 110.30 3dka n ASN 69 Ca -0.01 -1.09 0.00 0.00 0.87 0.00 0.00 54.58 54.35 3dka n ASN 69 Cb 0.55 -0.72 0.00 0.00 -1.02 0.00 0.00 39.78 38.59 3dka n ASN 69 CO 0.00 0.00 0.00 0.35 -1.83 0.00 0.00 177.26 175.78 3dka n THR 74 N -3.92 0.00 -2.46 3.41 -2.24 -1.26 -5.17 114.28 102.64 3dka n THR 74 Ca 0.11 0.00 -0.41 0.00 -2.27 0.00 0.00 64.05 61.48 3dka n THR 74 Cb 0.42 0.00 -0.04 0.00 -2.10 0.00 0.00 70.33 68.61 3dka n THR 74 CO 0.00 0.00 0.00 -0.70 -0.57 0.00 0.00 175.07 173.80 3dka s GLU 75 N -0.93 4.59 -0.01 -0.78 2.56 -1.26 -4.97 118.70 117.90 3dka s GLU 75 Ca 0.00 1.80 0.10 0.00 0.00 0.00 0.00 54.97 56.86 3dka s GLU 75 Cb 0.00 -3.23 -0.15 0.00 2.00 0.00 0.00 34.13 32.75 3dka s GLU 75 CO 0.00 0.10 0.22 0.25 -0.56 0.00 0.00 175.26 175.27 3dka n THR 76 N 1.84 0.00 -2.12 -1.70 -2.24 -1.26 -4.92 114.28 103.88 3dka n THR 76 Ca 0.01 -0.23 -0.43 0.00 -2.27 0.00 0.00 64.05 61.14 3dka n THR 76 Cb 0.45 0.30 -0.03 0.00 -2.10 0.00 0.00 70.33 68.95 3dka n THR 76 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 3dka s ASP 77 N -3.10 6.61 0.45 3.42 -1.08 -1.26 -4.90 116.67 116.82 3dka s ASP 77 Ca -0.03 1.92 0.13 0.00 -0.52 0.00 0.00 52.55 54.04 3dka s ASP 77 Cb 0.06 -2.53 1.01 0.00 -1.46 0.00 0.00 42.92 40.00 3dka s ASP 77 CO 0.41 -1.01 2.03 -0.07 0.52 0.00 0.00 175.17 177.05 3dka h LEU 78 N 10.66 0.12 -0.50 -1.34 3.38 -1.95 -1.04 115.31 124.65 3dka h LEU 78 Ca -0.35 -0.01 -0.17 0.00 0.09 0.00 0.00 57.88 57.44 3dka h LEU 78 Cb 1.16 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 41.86 3dka h LEU 78 CO 0.97 0.20 -0.68 0.78 0.09 0.00 0.00 178.44 179.80 3dka h ASN 79 N 0.14 0.38 -0.04 -0.43 2.35 -1.90 -0.73 115.58 115.34 3dka h ASN 79 Ca 0.03 -0.24 -0.21 0.00 -0.55 0.00 0.00 56.30 55.33 3dka h ASN 79 Cb 0.18 -0.11 0.02 0.00 0.05 0.00 0.00 38.32 38.45 3dka h ASN 79 CO 0.01 0.95 -0.81 0.58 -1.65 0.00 0.00 177.43 176.51 3dka h VAL 80 N 0.23 1.33 -0.22 2.81 2.07 -1.87 -2.42 116.25 118.17 3dka h VAL 80 Ca -0.02 -2.10 0.03 0.00 0.82 0.00 0.00 66.70 65.43 3dka h VAL 80 Cb 1.23 2.35 -0.03 0.00 -1.52 0.00 0.00 31.29 33.33 3dka h VAL 80 CO 0.11 0.64 0.05 -0.07 0.02 0.00 0.00 177.57 178.32 3dka h LEU 81 N 0.25 0.03 -0.53 2.57 3.38 -1.19 -0.21 115.31 119.61 3dka h LEU 81 Ca -0.09 0.03 0.03 0.00 0.09 0.00 0.00 57.88 57.94 3dka h LEU 81 Cb 1.47 0.04 -0.04 0.00 0.09 0.00 0.00 40.66 42.22 3dka h LEU 81 CO 0.16 0.05 0.30 0.00 0.09 0.00 0.00 178.44 179.04 3dka h ALA 82 N 1.15 0.68 -0.13 1.53 0.00 -1.18 -0.55 119.26 120.77 3dka h ALA 82 Ca 0.10 -0.00 -0.01 0.00 0.00 0.00 0.00 54.91 55.00 3dka h ALA 82 Cb 0.09 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 3dka h ALA 82 CO -0.12 -0.01 0.05 -0.22 0.00 0.00 0.00 179.25 178.95 3dka h LYS 83 N 0.59 0.20 -0.12 0.00 3.64 -1.21 -1.30 116.57 118.37 3dka h LYS 83 Ca 0.22 -0.04 -0.00 0.00 -1.27 0.00 0.00 60.65 59.56 3dka h LYS 83 Cb 0.06 -0.03 -0.01 0.00 -0.41 0.00 0.00 32.23 31.84 3dka h LYS 83 CO -0.12 0.31 0.06 1.15 -2.27 0.00 0.00 179.45 178.59 3dka h THR 84 N 0.05 1.11 -0.08 1.00 2.02 -0.92 -1.96 112.91 114.13 3dka h THR 84 Ca 0.04 -0.30 -0.13 0.00 0.77 0.00 0.00 66.41 66.80 3dka h THR 84 Cb 0.19 1.08 -0.01 0.00 -1.74 0.00 0.00 68.15 67.67 3dka h THR 84 CO -0.00 0.09 -0.52 1.88 0.37 0.00 0.00 175.52 177.34 3dka h TYR 85 N 0.09 0.26 -0.15 3.16 0.05 -1.13 -2.01 116.97 117.24 3dka h TYR 85 Ca 0.04 -0.09 -0.03 0.00 0.05 0.00 0.00 58.73 58.71 3dka h TYR 85 Cb 0.10 -0.05 -0.01 0.00 1.01 0.00 0.00 36.73 37.78 3dka h TYR 85 CO -0.04 0.69 -0.01 1.15 -1.05 0.00 0.00 178.16 178.91 3dka h THR 86 N 0.17 1.26 -0.66 -2.88 2.02 -1.17 -0.86 112.91 110.78 3dka h THR 86 Ca 0.00 -0.86 0.04 0.00 0.77 0.00 0.00 66.41 66.37 3dka h THR 86 Cb 0.98 1.53 -0.05 0.00 -1.74 0.00 0.00 68.15 68.87 3dka h THR 86 CO 0.08 0.25 0.39 -0.33 0.37 0.00 0.00 175.52 176.29 3dka h GLU 87 N 0.01 0.73 -0.47 6.66 5.08 -1.32 0.26 114.58 125.53 3dka h GLU 87 Ca 0.04 -0.04 -0.11 0.00 -1.00 0.00 0.00 59.36 58.25 3dka h GLU 87 Cb 0.39 -0.16 -0.02 0.00 0.50 0.00 0.00 28.75 29.46 3dka h GLU 87 CO 0.01 0.48 -0.15 0.87 -1.00 0.00 0.00 179.01 179.22 3dka h LYS 88 N 0.75 0.90 -0.22 2.33 1.57 -1.28 -2.13 116.57 118.49 3dka h LYS 88 Ca 0.28 -0.34 -0.07 0.00 -1.87 0.00 0.00 60.65 58.65 3dka h LYS 88 Cb 0.10 -0.05 -0.01 0.00 0.08 0.00 0.00 32.23 32.35 3dka h LYS 88 CO -0.14 0.99 -0.14 1.15 -0.57 0.00 0.00 179.45 180.74 3dka h THR 89 N 0.80 1.31 -0.46 -0.16 2.02 -0.81 -2.82 112.91 112.79 3dka h THR 89 Ca 0.12 -1.25 0.04 0.00 0.77 0.00 0.00 66.41 66.09 3dka h THR 89 Cb 0.69 1.64 -0.04 0.00 -1.74 0.00 0.00 68.15 68.70 3dka h THR 89 CO 0.05 0.38 0.23 0.58 0.37 0.00 0.00 175.52 177.14 3dka h VAL 90 N 0.19 0.96 -0.69 3.16 2.07 -0.91 0.29 116.25 121.33 3dka h VAL 90 Ca 0.05 -0.16 0.05 0.00 0.82 0.00 0.00 66.70 67.45 3dka h VAL 90 Cb 0.66 0.46 -0.04 0.00 -1.52 0.00 0.00 31.29 30.85 3dka h VAL 90 CO 0.04 0.08 0.46 0.00 0.02 0.00 0.00 177.57 178.17 3dka h ALA 91 N 1.25 1.66 -0.06 1.67 0.00 -1.37 0.27 119.26 122.67 3dka h ALA 91 Ca 0.20 -0.03 -0.06 0.00 0.00 0.00 0.00 54.91 55.03 3dka h ALA 91 Cb 0.11 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 17.69 3dka h ALA 91 CO -0.14 0.25 -0.18 0.82 0.00 0.00 0.00 179.25 180.00 3dka h ILE 92 N 0.78 1.44 -0.35 0.00 2.04 -1.11 -3.30 117.51 117.01 3dka h ILE 92 Ca 0.29 -1.56 -0.07 0.00 1.00 0.00 0.00 64.86 64.51 3dka h ILE 92 Cb 0.15 2.30 -0.02 0.00 -0.74 0.00 0.00 36.82 38.52 3dka h ILE 92 CO -0.09 0.44 -0.08 -0.07 0.00 0.00 0.00 178.15 178.35 3dka h LEU 93 N -0.29 0.56 -1.54 1.44 3.38 -0.44 -2.66 115.31 115.76 3dka h LEU 93 Ca -0.01 -0.14 0.09 0.00 0.09 0.00 0.00 57.88 57.92 3dka h LEU 93 Cb 0.80 -0.15 -0.04 0.00 0.09 0.00 0.00 40.66 41.36 3dka h LEU 93 CO 0.04 0.69 0.44 -0.33 0.09 0.00 0.00 178.44 179.36 3dka h GLU 94 N 0.54 0.50 -0.27 1.13 5.08 -0.60 -2.84 114.58 118.13 3dka h GLU 94 Ca 0.10 -0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.43 3dka h GLU 94 Cb 0.47 -0.11 0.00 0.00 0.50 0.00 0.00 28.75 29.61 3dka h GLU 94 CO 0.03 0.33 0.00 1.04 -1.00 0.00 0.00 179.01 179.41 3dka n GLN 95 N -4.48 2.43 -2.09 2.33 1.13 -1.02 -4.92 117.38 110.76 3dka n GLN 95 Ca 0.11 -2.14 -0.42 0.00 -1.94 0.00 0.00 57.00 52.61 3dka n GLN 95 Cb 0.34 -1.50 -0.03 0.00 0.11 0.00 0.00 30.24 29.17 3dka n GLN 95 CO 0.00 0.00 0.00 -0.51 -1.44 0.00 0.00 177.06 175.11 3dka s LEU 96 N -1.65 4.32 0.37 1.08 1.43 -1.07 -5.00 118.68 118.15 3dka s LEU 96 Ca 0.35 2.20 0.01 0.00 -1.03 0.00 0.00 54.13 55.67 3dka s LEU 96 Cb 0.22 -3.55 -0.02 0.00 0.03 0.00 0.00 46.19 42.87 3dka s LEU 96 CO 0.31 -0.84 0.57 0.42 0.23 0.00 0.00 176.35 177.04 3dka s THR 97 N 3.17 4.71 0.53 5.49 -4.23 -1.26 -4.97 115.64 119.08 3dka s THR 97 Ca 0.69 -0.55 0.25 0.00 -1.18 0.00 0.00 61.69 60.90 3dka s THR 97 Cb -0.33 -3.71 0.31 0.00 1.34 0.00 0.00 72.50 70.10 3dka s THR 97 CO 0.28 -0.45 2.17 -0.33 -0.54 0.00 0.00 174.62 175.75 3dka h GLU 98 N 0.68 0.00 -0.22 3.99 4.39 -1.99 -1.49 114.58 119.95 3dka h GLU 98 Ca -0.48 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.20 3dka h GLU 98 Cb 1.23 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.87 3dka h GLU 98 CO 0.59 0.04 0.09 1.49 -1.16 0.00 0.00 179.01 180.06 3dka h GLU 99 N 0.00 0.33 -0.40 2.33 4.81 -1.98 0.40 114.58 120.07 3dka h GLU 99 Ca -0.00 -0.06 -0.06 0.00 -0.13 0.00 0.00 59.36 59.11 3dka h GLU 99 Cb 0.10 -0.05 -0.02 0.00 0.63 0.00 0.00 28.75 29.41 3dka h GLU 99 CO 0.01 0.38 0.01 1.96 -0.73 0.00 0.00 179.01 180.64 3dka h GLN 100 N 0.20 0.63 -0.13 1.92 4.20 -1.67 -1.70 115.11 118.56 3dka h GLN 100 Ca 0.07 -0.15 -0.20 0.00 0.06 0.00 0.00 58.65 58.43 3dka h GLN 100 Cb 0.18 -0.09 0.00 0.00 0.30 0.00 0.00 27.48 27.88 3dka h GLN 100 CO -0.01 0.65 -0.74 -0.07 -0.67 0.00 0.00 178.83 177.99 3dka h LEU 101 N 0.60 0.75 -0.36 1.46 3.38 -1.18 -3.30 115.31 116.65 3dka h LEU 101 Ca 0.12 -0.48 -0.17 0.00 0.09 0.00 0.00 57.88 57.45 3dka h LEU 101 Cb 0.37 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 40.87 3dka h LEU 101 CO 0.01 1.25 -0.80 0.44 0.09 0.00 0.00 178.44 179.43 3dka h ASP 102 N 0.44 0.00 -4.09 -0.43 3.32 -0.78 0.99 116.42 115.86 3dka h ASP 102 Ca -0.04 0.00 -0.47 0.00 0.02 0.00 0.00 57.03 56.54 3dka h ASP 102 Cb 1.34 0.00 0.02 0.00 0.22 0.00 0.00 39.33 40.92 3dka h ASP 102 CO 0.14 0.80 0.38 0.00 -1.72 0.00 0.00 179.24 178.84 3dka s ARG 103 N -3.13 3.80 -0.02 3.56 1.70 -0.65 -4.74 118.95 119.47 3dka s ARG 103 Ca 0.00 1.30 -0.30 0.00 -0.47 0.00 0.00 55.73 56.26 3dka s ARG 103 Cb 0.11 -2.10 -0.03 0.00 -0.57 0.00 0.00 34.95 32.36 3dka s ARG 103 CO 0.79 -0.43 1.02 -1.21 -1.08 0.00 0.00 175.30 174.39 3dka s GLU 104 N -3.36 4.51 -0.25 3.89 0.41 -1.26 -2.07 118.70 120.57 3dka s GLU 104 Ca 0.66 1.46 -0.14 0.00 -0.41 0.00 0.00 54.97 56.54 3dka s GLU 104 Cb -0.15 -3.47 -0.04 0.00 -1.78 0.00 0.00 34.13 28.69 3dka s GLU 104 CO 0.22 -0.14 0.33 0.42 -0.49 0.00 0.00 175.26 175.59 3dka s ILE 105 N 1.27 5.22 0.00 -1.63 1.01 0.21 -4.91 121.20 122.37 3dka s ILE 105 Ca 0.52 0.50 0.00 0.00 0.00 0.00 0.00 60.65 61.67 3dka s ILE 105 Cb -0.21 -3.66 0.00 0.00 0.01 0.00 0.00 42.46 38.60 3dka s ILE 105 CO 0.26 0.22 0.00 -0.90 0.00 0.00 0.00 174.94 174.51 3dka n ASP 106 N 4.96 -0.03 0.00 3.58 3.85 -1.26 -1.76 116.55 125.90 3dka n ASP 106 Ca -0.10 -0.08 0.00 0.00 -0.71 0.00 0.00 54.79 53.91 3dka n ASP 106 Cb 0.51 0.00 0.00 0.00 -1.35 0.00 0.00 41.12 40.28 3dka n ASP 106 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.20 176.19 3dka n ALA 110 N -3.00 0.00 -0.02 2.12 0.00 -1.26 -4.52 120.51 113.83 3dka n ALA 110 Ca 0.00 0.00 0.03 0.00 0.00 0.00 0.00 53.44 53.47 3dka n ALA 110 Cb 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.35 3dka n ALA 110 CO 0.00 0.00 0.00 1.97 0.00 0.00 0.00 177.50 179.47 3dka n PHE 111 N 0.00 0.00 0.00 0.00 -1.74 -1.26 -5.01 117.46 109.45 3dka n PHE 111 Ca 0.00 0.00 0.00 0.00 -0.56 0.00 0.00 57.45 56.89 3dka n PHE 111 Cb 0.00 -0.38 0.00 0.00 1.52 0.00 0.00 39.48 40.62 3dka n PHE 111 CO 0.00 0.00 0.00 0.41 -0.56 0.00 0.00 176.76 176.61 3dka n GLY 112 N 1.87 1.86 0.00 4.97 0.00 -1.26 -4.95 105.19 107.68 3dka n GLY 112 Ca -0.07 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.95 3dka n GLY 112 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 3dka n ARG 113 N -2.00 2.93 -3.62 1.61 -4.01 -1.26 -5.18 116.66 105.13 3dka n ARG 113 Ca 0.00 0.00 -0.06 0.00 -1.04 0.00 0.00 57.85 56.75 3dka n ARG 113 Cb 0.00 0.00 -0.06 0.00 -3.04 0.00 0.00 32.46 29.36 3dka n ARG 113 CO 0.00 0.00 0.00 0.21 -3.04 0.00 0.00 177.63 174.80 3dka s LYS 114 N 3.88 0.31 -0.12 2.89 2.20 -1.26 -4.78 119.74 122.86 3dka s LYS 114 Ca 0.00 0.17 -0.12 0.00 -0.36 0.00 0.00 55.97 55.66 3dka s LYS 114 Cb 0.00 0.15 0.03 0.00 -1.51 0.00 0.00 37.83 36.50 3dka s LYS 114 CO 0.00 -0.08 0.34 0.54 -0.36 0.00 0.00 175.35 175.79 3dka s VAL 115 N -0.61 0.00 0.61 4.02 0.11 -0.72 -4.95 120.40 118.86 3dka s VAL 115 Ca 0.04 -0.04 -0.16 0.00 -2.93 0.00 0.00 61.98 58.89 3dka s VAL 115 Cb -0.02 -0.49 -0.02 0.00 -1.53 0.00 0.00 36.38 34.31 3dka s VAL 115 CO -0.06 -0.02 1.09 0.42 -3.33 0.00 0.00 175.10 173.20 3dka s THR 116 N 0.06 3.42 0.31 5.04 -4.23 -1.26 0.66 115.64 119.65 3dka s THR 116 Ca -0.01 0.71 0.01 0.00 -1.18 0.00 0.00 61.69 61.21 3dka s THR 116 Cb -0.03 -3.23 0.27 0.00 1.34 0.00 0.00 72.50 70.86 3dka s THR 116 CO 0.01 -0.36 1.95 1.23 -0.54 0.00 0.00 174.62 176.91 3dka h GLY 117 N 0.42 1.17 1.00 3.99 0.00 -1.21 -0.91 103.07 107.52 3dka h GLY 117 Ca -0.47 -0.40 0.00 0.00 0.00 0.00 0.00 47.33 46.46 3dka h GLY 117 CO 0.56 0.34 0.20 -0.09 0.00 0.00 0.00 176.54 177.55 3dka h ARG 118 N 1.01 0.41 -0.39 4.80 2.43 -1.04 -0.72 114.38 120.87 3dka h ARG 118 Ca 0.33 -0.03 -0.08 0.00 -0.81 0.00 0.00 59.98 59.39 3dka h ARG 118 Cb 0.06 -0.09 -0.02 0.00 -0.42 0.00 0.00 29.97 29.50 3dka h ARG 118 CO -0.10 0.28 -0.10 0.00 -1.51 0.00 0.00 179.97 178.54 3dka h ALA 119 N 1.11 1.11 -0.12 2.80 0.00 -1.68 -2.20 119.26 120.27 3dka h ALA 119 Ca 0.11 -0.29 -0.11 0.00 0.00 0.00 0.00 54.91 54.62 3dka h ALA 119 Cb -0.04 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 3dka h ALA 119 CO -0.02 0.56 -0.41 1.25 0.00 0.00 0.00 179.25 180.62 3dka h LEU 120 N 0.62 0.28 -0.23 0.00 5.85 -0.97 -2.50 115.31 118.35 3dka h LEU 120 Ca 0.11 -0.12 -0.05 0.00 0.84 0.00 0.00 57.88 58.67 3dka h LEU 120 Cb 0.53 -0.08 -0.01 0.00 0.37 0.00 0.00 40.66 41.47 3dka h LEU 120 CO 0.03 0.66 -0.04 0.25 -0.34 0.00 0.00 178.44 179.00 3dka h LEU 121 N 0.22 0.43 -0.75 2.25 5.85 -0.74 -0.82 115.31 121.75 3dka h LEU 121 Ca 0.02 -0.35 0.01 0.00 0.84 0.00 0.00 57.88 58.40 3dka h LEU 121 Cb 0.82 -0.12 -0.04 0.00 0.37 0.00 0.00 40.66 41.70 3dka h LEU 121 CO 0.06 0.68 0.50 -0.61 -0.34 0.00 0.00 178.44 178.74 3dka h GLN 122 N 0.17 0.99 -0.76 1.25 4.15 -1.38 -2.40 115.11 117.13 3dka h GLN 122 Ca 0.06 -0.06 -0.03 0.00 0.77 0.00 0.00 58.65 59.39 3dka h GLN 122 Cb 0.49 -0.22 -0.04 0.00 0.21 0.00 0.00 27.48 27.92 3dka h GLN 122 CO 0.02 0.66 0.35 1.25 -1.93 0.00 0.00 178.83 179.18 3dka h LEU 123 N 1.02 0.99 -1.46 -2.39 6.46 -1.36 -0.15 115.31 118.42 3dka h LEU 123 Ca 0.28 -0.12 0.00 0.00 -0.12 0.00 0.00 57.88 57.92 3dka h LEU 123 Cb -0.12 -0.25 0.00 0.00 -0.73 0.00 0.00 40.66 39.56 3dka h LEU 123 CO -0.06 0.84 0.00 0.00 -0.62 0.00 0.00 178.44 178.60 3dka n ALA 124 N -2.43 1.69 0.00 1.25 0.00 -0.32 -2.00 120.51 118.69 3dka n ALA 124 Ca 0.07 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.51 3dka n ALA 124 Cb 0.14 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.59 3dka n ALA 124 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 3dka n GLU 126 N 0.55 0.00 -0.21 0.00 1.02 -0.07 -2.40 120.64 119.53 3dka n GLU 126 Ca 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 57.16 57.07 3dka n GLU 126 Cb 0.13 0.00 0.03 0.00 -0.02 0.00 0.00 31.44 31.58 3dka n GLU 126 CO 0.00 0.00 0.00 1.25 1.18 0.00 0.00 177.13 179.56 3dka h HIS 127 N 0.00 0.91 -0.45 -0.32 2.76 -1.65 0.53 115.15 116.92 3dka h HIS 127 Ca 0.00 -0.07 -0.02 0.00 -2.20 0.00 0.00 60.37 58.08 3dka h HIS 127 Cb 0.00 -0.27 -0.02 0.00 1.55 0.00 0.00 27.41 28.67 3dka h HIS 127 CO 0.00 0.73 0.19 1.49 -1.30 0.00 0.00 177.93 179.04 3dka h GLU 128 N 0.82 0.66 -0.35 5.26 4.57 -1.76 -1.80 114.58 121.99 3dka h GLU 128 Ca 0.20 -0.11 -0.09 0.00 -1.18 0.00 0.00 59.36 58.18 3dka h GLU 128 Cb 0.21 -0.11 -0.01 0.00 -0.16 0.00 0.00 28.75 28.68 3dka h GLU 128 CO -0.02 0.59 -0.13 0.82 -1.18 0.00 0.00 179.01 179.10 3dka h ILE 129 N 0.58 1.28 0.37 2.32 2.04 -1.82 -0.31 117.51 121.97 3dka h ILE 129 Ca 0.15 -1.22 -0.00 0.00 1.00 0.00 0.00 64.86 64.78 3dka h ILE 129 Cb 0.17 1.35 -0.03 0.00 -0.74 0.00 0.00 36.82 37.57 3dka h ILE 129 CO -0.01 0.40 -0.45 -0.74 0.00 0.00 0.00 178.15 177.34 3dka h HIS 130 N 0.48 -1.26 -0.20 1.37 2.76 -0.85 -0.90 115.15 116.55 3dka h HIS 130 Ca 0.08 0.01 -0.07 0.00 -2.20 0.00 0.00 60.37 58.20 3dka h HIS 130 Cb 0.65 0.50 -0.01 0.00 1.55 0.00 0.00 27.41 30.10 3dka h HIS 130 CO 0.06 -0.60 -0.19 0.45 -1.30 0.00 0.00 177.93 176.35 3dka h HIS 131 N -0.86 0.36 -0.83 5.26 3.86 -1.28 -1.20 115.15 120.47 3dka h HIS 131 Ca -0.03 -0.06 -0.04 0.00 -1.16 0.00 0.00 60.37 59.08 3dka h HIS 131 Cb 0.78 -0.10 -0.04 0.00 1.06 0.00 0.00 27.41 29.12 3dka h HIS 131 CO -0.28 0.51 0.37 -0.22 0.86 0.00 0.00 177.93 179.17 3dka h LYS 132 N 0.31 1.21 -0.61 2.45 3.64 -1.02 -0.23 116.57 122.33 3dka h LYS 132 Ca 0.06 -0.20 0.12 0.00 -1.27 0.00 0.00 60.65 59.35 3dka h LYS 132 Cb 0.51 -0.21 -0.09 0.00 -0.41 0.00 0.00 32.23 32.04 3dka h LYS 132 CO 0.03 0.95 0.12 0.78 -2.27 0.00 0.00 179.45 179.06 3dka h GLY 133 N 1.19 0.77 0.79 5.01 0.00 0.01 0.25 103.07 111.09 3dka h GLY 133 Ca 0.28 -0.01 -0.00 0.00 0.00 0.00 0.00 47.33 47.59 3dka h GLY 133 CO -0.03 -0.13 -0.23 3.43 0.00 0.00 0.00 176.54 179.58 3dka h ASN 134 N 0.24 -0.61 -0.25 0.19 -0.26 -0.78 -3.24 115.58 110.87 3dka h ASN 134 Ca 0.32 0.05 0.03 0.00 -0.56 0.00 0.00 56.30 56.14 3dka h ASN 134 Cb 0.49 0.20 -0.01 0.00 -1.06 0.00 0.00 38.32 37.94 3dka h ASN 134 CO -0.42 -0.35 0.17 0.25 -1.06 0.00 0.00 177.43 176.02 3dka h LEU 135 N -0.53 0.17 -0.82 1.61 5.85 -0.10 -1.02 115.31 120.47 3dka h LEU 135 Ca -0.02 -0.00 0.05 0.00 0.84 0.00 0.00 57.88 58.76 3dka h LEU 135 Cb 0.47 -0.04 -0.06 0.00 0.37 0.00 0.00 40.66 41.40 3dka h LEU 135 CO -0.02 0.12 0.51 -0.26 -0.34 0.00 0.00 178.44 178.45 3dka h PHE 136 N 0.20 0.94 -0.22 1.25 0.04 -1.01 -1.76 116.94 116.39 3dka h PHE 136 Ca 0.11 0.03 -0.16 0.00 2.80 0.00 0.00 57.97 60.75 3dka h PHE 136 Cb 0.18 -0.30 0.00 0.00 2.20 0.00 0.00 35.95 38.03 3dka h PHE 136 CO -0.00 0.49 -0.48 0.28 -0.60 0.00 0.00 178.31 178.00 3dka h VAL 137 N 0.94 1.31 -0.13 -0.55 2.07 -1.30 -2.18 116.25 116.40 3dka h VAL 137 Ca 0.35 -1.69 0.05 0.00 0.82 0.00 0.00 66.70 66.23 3dka h VAL 137 Cb 0.14 1.81 -0.06 0.00 -1.52 0.00 0.00 31.29 31.65 3dka h VAL 137 CO -0.16 0.53 -0.26 1.88 0.02 0.00 0.00 177.57 179.59 3dka h TYR 138 N 0.43 -0.69 -0.54 1.57 -1.99 -1.25 -1.50 116.97 113.00 3dka h TYR 138 Ca 0.00 0.03 -0.07 0.00 2.00 0.00 0.00 58.73 60.69 3dka h TYR 138 Cb 1.08 0.32 -0.02 0.00 2.00 0.00 0.00 36.73 40.12 3dka h TYR 138 CO 0.09 -0.34 0.06 0.28 -0.00 0.00 0.00 178.16 178.25 3dka h VAL 139 N -0.32 1.26 -0.36 -2.88 2.07 -1.31 -2.55 116.25 112.16 3dka h VAL 139 Ca 0.10 -1.01 0.04 0.00 0.82 0.00 0.00 66.70 66.65 3dka h VAL 139 Cb 0.47 0.85 -0.04 0.00 -1.52 0.00 0.00 31.29 31.05 3dka h VAL 139 CO -0.32 0.36 0.14 -0.09 0.02 0.00 0.00 177.57 177.68 3dka h ARG 140 N 0.81 0.28 -2.43 1.57 9.65 -1.28 -3.04 114.38 119.94 3dka h ARG 140 Ca 0.16 -0.02 -0.01 0.00 -1.10 0.00 0.00 59.98 59.02 3dka h ARG 140 Cb 0.45 -0.06 -0.00 0.00 -1.39 0.00 0.00 29.97 28.96 3dka h ARG 140 CO 0.02 0.19 0.20 0.39 2.80 0.00 0.00 179.97 183.56 3dka n GLU 141 N -5.00 0.13 0.00 0.20 1.02 -0.57 -3.60 120.64 112.81 3dka n GLU 141 Ca 0.01 -0.04 0.00 0.00 -0.02 0.00 0.00 57.16 57.11 3dka n GLU 141 Cb 0.12 -1.50 -0.00 0.00 -0.02 0.00 0.00 31.44 30.04 3dka n GLU 141 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3dka n GLY 143 N 2.43 -0.22 3.59 0.62 0.00 -1.21 -5.10 105.19 105.31 3dka n GLY 143 Ca 0.02 -0.01 -0.41 0.00 0.00 0.00 0.00 46.02 45.62 3dka n GLY 143 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3dka s HIS 144 N -0.55 3.22 -0.30 1.61 3.76 -1.15 -4.92 115.29 116.95 3dka s HIS 144 Ca 0.00 0.50 0.08 0.00 -0.15 0.00 0.00 55.06 55.50 3dka s HIS 144 Cb 0.00 -2.91 -0.10 0.00 1.11 0.00 0.00 32.58 30.68 3dka s HIS 144 CO 0.01 -0.45 0.32 0.25 -0.85 0.00 0.00 174.74 174.02 3dka n THR 145 N 5.35 0.00 -3.43 1.30 -2.24 -1.26 -3.89 114.28 110.11 3dka n THR 145 Ca -0.03 -0.27 -0.43 0.00 -2.27 0.00 0.00 64.05 61.05 3dka n THR 145 Cb 0.49 0.82 -0.02 0.00 -2.10 0.00 0.00 70.33 69.52 3dka n THR 145 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 3dka s GLU 146 N -2.00 3.88 0.07 -0.78 0.41 -1.26 -5.04 118.70 113.98 3dka s GLU 146 Ca 0.02 -3.17 0.02 0.00 -0.41 0.00 0.00 54.97 51.42 3dka s GLU 146 Cb 0.06 -4.37 -0.04 0.00 -1.78 0.00 0.00 34.13 28.00 3dka s GLU 146 CO 0.35 -1.25 0.14 -0.51 -0.49 0.00 0.00 175.26 173.50 3dka s LEU 147 N -1.17 4.06 0.87 1.80 1.43 -1.26 -5.09 118.68 119.32 3dka s LEU 147 Ca 0.29 0.12 -0.10 0.00 -1.03 0.00 0.00 54.13 53.40 3dka s LEU 147 Cb -0.09 -2.70 0.12 0.00 0.03 0.00 0.00 46.19 43.54 3dka s LEU 147 CO -0.09 0.17 1.13 -2.16 0.23 0.00 0.00 176.35 175.62 3dka s PRO 148 N -2.45 1.40 0.61 1.29 0.04 -1.26 -4.99 135.00 129.65 3dka s PRO 148 Ca 0.32 1.40 -0.18 0.00 0.04 0.00 0.00 61.00 62.57 3dka s PRO 148 Cb -0.13 -1.78 -0.03 0.00 0.04 0.00 0.00 34.50 32.60 3dka s PRO 148 CO 0.25 -2.31 1.23 0.12 0.04 0.00 0.00 177.00 176.32 3dka s PHE 149 N -2.74 2.31 -0.39 0.56 5.36 -1.26 -4.90 117.98 116.92 3dka s PHE 149 Ca 0.65 1.51 0.24 0.00 -0.96 0.00 0.00 56.93 58.37 3dka s PHE 149 Cb -0.21 -3.53 1.05 0.00 -0.34 0.00 0.00 43.02 39.99 3dka s PHE 149 CO 0.57 -2.39 1.72 2.48 -1.46 0.00 0.00 175.22 176.15 3dka n TYR 150 N -1.72 0.85 -3.80 10.12 0.18 -1.26 -4.55 117.16 116.99 3dka n TYR 150 Ca 0.14 0.35 -0.13 0.00 1.88 0.00 0.00 57.90 60.14 3dka n TYR 150 Cb 0.49 -1.07 -0.14 0.00 -0.38 0.00 0.00 39.34 38.25 3dka n TYR 150 CO 0.00 0.00 0.00 -1.14 -2.08 0.00 0.00 176.86 173.64 3dka s GLN 151 N -3.38 0.10 0.42 -3.48 0.74 -1.26 -4.79 119.66 108.00 3dka s GLN 151 Ca 0.03 0.24 -0.23 0.00 0.05 0.00 0.00 55.36 55.45 3dka s GLN 151 Cb 0.09 -0.05 -0.09 0.00 1.10 0.00 0.00 33.01 34.05 3dka s GLN 151 CO 0.37 -0.08 1.04 -0.65 -0.55 0.00 0.00 175.29 175.41 3dka s GLN 152 N 0.57 4.10 0.00 1.67 -0.21 -0.13 -5.03 119.66 120.63 3dka s GLN 152 Ca -0.04 1.45 0.26 0.00 0.02 0.00 0.00 55.36 57.04 3dka s GLN 152 Cb -0.06 -2.43 0.60 0.00 1.00 0.00 0.00 33.01 32.12 3dka s GLN 152 CO -0.02 -0.19 1.49 -2.13 -2.12 0.00 0.00 175.29 172.32