#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 0.12 1.20 -0.00 -2.01 -1.96 115.11 112.47 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 0.30 -0.06 0.82 -0.00 0.00 0.00 178.83 179.89 3dka h ILE 7 N 0.00 1.07 0.06 1.86 2.04 -1.99 -1.55 117.51 119.01 3dka h ILE 7 Ca -0.00 -0.94 -0.00 0.00 1.00 0.00 0.00 64.86 64.91 3dka h ILE 7 Cb 0.96 1.65 0.00 0.00 -0.74 0.00 0.00 36.82 38.68 3dka h ILE 7 CO 0.04 0.22 -0.03 0.58 0.00 0.00 0.00 178.15 178.96 3dka h VAL 8 N -0.62 0.96 -0.27 1.67 2.07 -1.87 -1.69 116.25 116.51 3dka h VAL 8 Ca -0.02 -0.07 0.05 0.00 0.82 0.00 0.00 66.70 67.49 3dka h VAL 8 Cb 0.48 1.00 -0.05 0.00 -1.52 0.00 0.00 31.29 31.21 3dka h VAL 8 CO 0.03 0.02 -0.05 -1.28 0.02 0.00 0.00 177.57 176.30 3dka h SER 9 N -0.12 -0.22 -0.30 0.57 0.87 -1.43 -0.71 113.55 112.21 3dka h SER 9 Ca -0.01 0.08 -0.07 0.00 -1.23 0.00 0.00 61.79 60.56 3dka h SER 9 Cb 0.09 0.16 -0.02 0.00 -0.44 0.00 0.00 62.40 62.19 3dka h SER 9 CO 0.01 -0.08 -0.04 -0.74 -0.53 0.00 0.00 176.83 175.46 3dka h HIS 10 N 0.02 0.71 0.19 2.24 6.17 -1.23 -0.75 115.15 122.49 3dka h HIS 10 Ca 0.13 -0.10 -0.01 0.00 0.71 0.00 0.00 60.37 61.10 3dka h HIS 10 Cb 0.19 -0.19 0.00 0.00 2.52 0.00 0.00 27.41 29.93 3dka h HIS 10 CO -0.25 0.69 -0.09 0.35 0.71 0.00 0.00 177.93 179.33 3dka h PHE 11 N 0.62 -0.24 -0.37 5.26 3.57 -0.88 -3.22 116.94 121.69 3dka h PHE 11 Ca 0.12 -0.01 -0.05 0.00 3.53 0.00 0.00 57.97 61.57 3dka h PHE 11 Cb 0.44 0.08 -0.02 0.00 2.79 0.00 0.00 35.95 39.24 3dka h PHE 11 CO 0.02 -0.06 0.03 -0.07 -2.23 0.00 0.00 178.31 175.99 3dka h LEU 12 N -0.37 0.53 -0.98 0.59 3.38 -0.93 0.13 115.31 117.67 3dka h LEU 12 Ca -0.03 -0.09 0.32 0.00 0.09 0.00 0.00 57.88 58.17 3dka h LEU 12 Cb 0.28 -0.14 -0.16 0.00 0.09 0.00 0.00 40.66 40.74 3dka h LEU 12 CO 0.04 0.58 0.46 -1.28 0.09 0.00 0.00 178.44 178.33 3dka h SER 13 N 0.54 0.31 0.01 -0.43 0.87 -1.15 0.24 113.55 113.95 3dka h SER 13 Ca 0.12 0.21 -0.37 0.00 -1.23 0.00 0.00 61.79 60.52 3dka h SER 13 Cb 0.31 0.21 -0.05 0.00 -0.44 0.00 0.00 62.40 62.43 3dka h SER 13 CO 0.01 -0.21 -2.06 1.41 -0.53 0.00 0.00 176.83 175.45 3dka n HIS 14 N -5.15 0.46 -0.09 2.24 8.25 -0.86 -1.23 115.22 118.84 3dka n HIS 14 Ca 0.30 0.17 0.03 0.00 -0.26 0.00 0.00 57.72 57.97 3dka n HIS 14 Cb 0.97 -1.05 0.36 0.00 1.12 0.00 0.00 29.99 31.39 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 -0.80 0.71 -0.13 -0.41 9.65 -0.58 -1.21 114.38 121.61 3dka h ARG 15 Ca -0.55 -0.04 -0.02 0.00 -1.10 0.00 0.00 59.98 58.27 3dka h ARG 15 Cb 1.58 -0.16 -0.01 0.00 -1.39 0.00 0.00 29.97 29.99 3dka h ARG 15 CO -0.27 0.47 -0.02 -0.91 2.80 0.00 0.00 179.97 182.04 3dka h ASN 16 N 0.73 0.16 0.11 -3.80 2.35 -0.76 -0.27 115.58 114.10 3dka h ASN 16 Ca 0.20 -0.02 -0.24 0.00 -0.55 0.00 0.00 56.30 55.70 3dka h ASN 16 Cb -0.06 -0.04 0.01 0.00 0.05 0.00 0.00 38.32 38.28 3dka h ASN 16 CO -0.05 0.21 -0.95 0.58 -1.65 0.00 0.00 177.43 175.58 3dka h VAL 17 N 0.18 1.33 -0.66 2.81 2.07 -1.44 -2.34 116.25 118.19 3dka h VAL 17 Ca 0.04 -2.27 -0.00 0.00 0.82 0.00 0.00 66.70 65.30 3dka h VAL 17 Cb 0.15 2.32 -0.03 0.00 -1.52 0.00 0.00 31.29 32.21 3dka h VAL 17 CO 0.00 0.69 0.41 0.74 0.02 0.00 0.00 177.57 179.44 3dka h THR 18 N 0.35 1.19 -0.41 2.57 2.02 -0.90 -1.20 112.91 116.53 3dka h THR 18 Ca -0.10 -0.39 -0.12 0.00 0.77 0.00 0.00 66.41 66.58 3dka h THR 18 Cb 1.59 0.25 -0.01 0.00 -1.74 0.00 0.00 68.15 68.24 3dka h THR 18 CO 0.18 0.19 -0.21 0.78 0.37 0.00 0.00 175.52 176.83 3dka h ASN 19 N 0.90 0.83 -0.64 4.18 2.35 -1.09 -1.22 115.58 120.89 3dka h ASN 19 Ca 0.24 -0.30 -0.08 0.00 -0.55 0.00 0.00 56.30 55.61 3dka h ASN 19 Cb -0.05 -0.23 -0.02 0.00 0.05 0.00 0.00 38.32 38.07 3dka h ASN 19 CO -0.05 1.02 0.09 -0.08 -1.65 0.00 0.00 177.43 176.76 3dka h GLU 20 N 0.71 1.07 -0.40 0.81 4.81 -1.19 -2.69 114.58 117.69 3dka h GLU 20 Ca 0.10 -0.30 -0.11 0.00 -0.13 0.00 0.00 59.36 58.92 3dka h GLU 20 Cb 0.73 -0.12 -0.02 0.00 0.63 0.00 0.00 28.75 29.98 3dka h GLU 20 CO 0.06 1.00 -0.20 -0.07 -0.73 0.00 0.00 179.01 179.07 3dka h LEU 21 N 0.98 0.79 -1.46 1.64 3.38 -1.07 -2.96 115.31 116.62 3dka h LEU 21 Ca 0.19 -0.28 -0.02 0.00 0.09 0.00 0.00 57.88 57.87 3dka h LEU 21 Cb 0.46 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 40.97 3dka h LEU 21 CO 0.02 0.98 0.15 0.00 0.09 0.00 0.00 178.44 179.67 3dka h ALA 22 N 1.09 1.58 0.00 1.53 0.00 -1.09 -2.36 119.26 120.01 3dka h ALA 22 Ca 0.10 -0.10 -0.04 0.00 0.00 0.00 0.00 54.91 54.88 3dka h ALA 22 Cb 0.70 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.33 3dka h ALA 22 CO 0.05 0.33 -0.18 1.49 0.00 0.00 0.00 179.25 180.95 3dka h GLU 23 N 0.51 0.00 -0.02 0.00 4.57 -1.31 -2.58 114.58 115.75 3dka h GLU 23 Ca 0.13 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.31 3dka h GLU 23 Cb 0.10 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.69 3dka h GLU 23 CO -0.01 0.18 0.00 1.63 -1.18 0.00 0.00 179.01 179.62 3dka n LYS 24 N -3.89 1.13 -3.19 1.92 5.02 -0.89 -4.68 118.16 113.59 3dka n LYS 24 Ca -0.02 -0.20 -0.45 0.00 -2.02 0.00 0.00 58.31 55.63 3dka n LYS 24 Cb 0.27 -1.40 -0.05 0.00 -0.02 0.00 0.00 35.03 33.83 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 -1.98 4.94 0.84 -0.18 1.01 -0.98 -4.99 121.20 119.86 3dka s ILE 25 Ca 0.37 -0.92 -0.12 0.00 0.00 0.00 0.00 60.65 59.98 3dka s ILE 25 Cb 0.18 -4.37 0.10 0.00 0.01 0.00 0.00 42.46 38.38 3dka s ILE 25 CO 0.29 -0.93 1.16 -0.94 0.00 0.00 0.00 174.94 174.52 3dka s SER 26 N 3.22 3.54 0.54 3.58 1.04 -1.26 -4.85 113.70 119.50 3dka s SER 26 Ca 0.10 2.19 0.30 0.00 0.48 0.00 0.00 55.95 59.02 3dka s SER 26 Cb -0.23 -2.57 1.56 0.00 0.10 0.00 0.00 66.02 64.88 3dka s SER 26 CO 0.08 -2.69 2.11 0.11 0.98 0.00 0.00 173.24 173.82 3dka h LYS 27 N -1.28 0.00 0.00 4.02 1.57 -1.98 0.54 116.57 119.44 3dka h LYS 27 Ca -0.45 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 58.31 3dka h LYS 27 Cb 1.27 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.58 3dka h LYS 27 CO 0.45 0.09 -0.10 -0.44 -0.57 0.00 0.00 179.45 178.88 3dka h ASP 28 N 0.00 0.00 -0.35 0.86 3.32 -2.03 -3.15 116.42 115.07 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 0.29 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.84 3dka h ASP 28 CO 0.01 0.10 0.00 1.41 -1.72 0.00 0.00 179.24 179.04 3dka n HIS 29 N -3.23 0.44 -0.32 4.55 8.25 0.16 -4.30 115.22 120.78 3dka n HIS 29 Ca 0.01 -0.22 0.04 0.00 -0.26 0.00 0.00 57.72 57.28 3dka n HIS 29 Cb 0.38 0.00 0.18 0.00 1.12 0.00 0.00 29.99 31.67 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 4.51 0.99 -0.00 4.41 -1.99 -1.46 -2.06 116.97 121.37 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 -0.31 0.00 0.00 2.00 0.00 0.00 36.73 39.41 3dka h TYR 30 CO 0.22 0.43 -0.04 -1.13 -0.00 0.00 0.00 178.16 177.65 3dka n SER 31 N -4.66 0.11 -4.71 3.88 3.41 -1.26 -1.36 113.62 109.03 3dka n SER 31 Ca 0.15 -0.21 -0.42 0.00 -0.26 0.00 0.00 58.87 58.13 3dka n SER 31 Cb 0.27 -0.24 -0.03 0.00 -0.26 0.00 0.00 64.21 63.95 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 -2.58 2.70 -0.11 7.33 5.04 -0.77 -4.54 117.35 124.41 3dka s TYR 32 Ca 0.27 0.29 0.00 0.00 -2.44 0.00 0.00 57.07 55.19 3dka s TYR 32 Cb 0.20 -4.11 0.02 0.00 0.35 0.00 0.00 41.96 38.42 3dka s TYR 32 CO 0.47 -4.30 -0.10 0.15 -1.34 0.00 0.00 175.55 170.43 3dka s LYS 33 N 1.67 1.74 0.29 4.97 1.02 -1.26 -0.69 119.74 127.47 3dka s LYS 33 Ca 0.76 -0.35 0.01 0.00 0.02 0.00 0.00 55.97 56.40 3dka s LYS 33 Cb -0.47 -1.67 0.54 0.00 -0.52 0.00 0.00 37.83 35.70 3dka s LYS 33 CO 0.33 -0.20 1.86 -1.35 -0.92 0.00 0.00 175.35 175.07 3dka h PRO 34 N 7.91 0.99 -4.56 -1.68 0.11 -1.94 -3.44 132.00 129.40 3dka h PRO 34 Ca -0.32 -0.06 -0.22 0.00 0.11 0.00 0.00 66.00 65.52 3dka h PRO 34 Cb 1.14 -0.22 -0.15 0.00 0.11 0.00 0.00 31.00 31.88 3dka h PRO 34 CO 0.45 0.66 -0.66 0.00 -0.21 0.00 0.00 178.00 178.23 3dka s ALA 35 N -5.95 1.01 0.41 -0.75 0.00 -1.26 -5.05 121.76 110.18 3dka s ALA 35 Ca -0.12 -1.48 0.08 0.00 0.00 0.00 0.00 51.96 50.44 3dka s ALA 35 Cb 0.21 0.65 0.88 0.00 0.00 0.00 0.00 23.12 24.87 3dka s ALA 35 CO 0.81 -0.40 2.04 0.93 0.00 0.00 0.00 175.76 179.14 3dka h GLU 36 N 2.84 0.52 -0.44 0.00 5.08 -2.04 -1.51 114.58 119.03 3dka h GLU 36 Ca -0.36 -0.03 0.00 0.00 -1.00 0.00 0.00 59.36 57.97 3dka h GLU 36 Cb 1.19 -0.12 0.00 0.00 0.50 0.00 0.00 28.75 30.32 3dka h GLU 36 CO 0.61 0.35 0.00 0.25 -1.00 0.00 0.00 179.01 179.22 3dka n THR 37 N -4.47 0.60 0.00 1.13 -2.24 -1.26 -5.10 114.28 102.94 3dka n THR 37 Ca 0.04 -0.58 0.00 0.00 -2.27 0.00 0.00 64.05 61.25 3dka n THR 37 Cb 0.12 0.26 0.00 0.00 -2.10 0.00 0.00 70.33 68.61 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 -4.71 3.42 7.64 -0.57 -5.16 113.62 114.97 3dka n SER 38 Ca 0.14 0.00 -0.23 0.00 1.01 0.00 0.00 58.87 59.79 3dka n SER 38 Cb 0.37 0.00 -0.07 0.00 -1.01 0.00 0.00 64.21 63.50 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 4.58 0.20 6.43 1.04 -1.26 -4.94 113.70 118.76 3dka s SER 40 Ca 0.00 -0.81 -0.10 0.00 0.48 0.00 0.00 55.95 55.52 3dka s SER 40 Cb 0.00 -0.70 0.27 0.00 0.10 0.00 0.00 66.02 65.69 3dka s SER 40 CO 0.00 -0.27 1.72 0.00 0.98 0.00 0.00 173.24 175.67 3dka h ALA 41 N 1.61 0.71 -0.07 5.32 0.00 -0.56 -0.25 119.26 126.02 3dka h ALA 41 Ca -0.44 0.11 -0.19 0.00 0.00 0.00 0.00 54.91 54.40 3dka h ALA 41 Cb 1.25 0.12 -0.00 0.00 0.00 0.00 0.00 17.79 19.16 3dka h ALA 41 CO 0.64 -0.26 -0.75 1.05 0.00 0.00 0.00 179.25 179.93 3dka h GLU 42 N 0.31 0.39 -0.85 0.00 4.11 -1.48 -1.64 114.58 115.42 3dka h GLU 42 Ca 0.30 -0.33 0.00 0.00 0.07 0.00 0.00 59.36 59.40 3dka h GLU 42 Cb 0.41 0.07 -0.04 0.00 0.50 0.00 0.00 28.75 29.69 3dka h GLU 42 CO -0.35 0.97 0.54 0.93 0.07 0.00 0.00 179.01 181.18 3dka h GLU 43 N 0.26 1.13 0.23 1.06 5.08 -1.70 -0.44 114.58 120.21 3dka h GLU 43 Ca -0.03 -0.08 -0.01 0.00 -1.00 0.00 0.00 59.36 58.23 3dka h GLU 43 Cb 1.33 -0.25 0.00 0.00 0.50 0.00 0.00 28.75 30.33 3dka h GLU 43 CO 0.13 0.76 -0.11 1.25 -1.00 0.00 0.00 179.01 180.04 3dka h LEU 44 N 1.16 -0.26 -0.16 1.33 5.85 -0.83 -1.78 115.31 120.62 3dka h LEU 44 Ca 0.31 -0.08 -0.01 0.00 0.84 0.00 0.00 57.88 58.94 3dka h LEU 44 Cb -0.10 0.07 -0.01 0.00 0.37 0.00 0.00 40.66 40.99 3dka h LEU 44 CO -0.06 -0.09 0.07 0.58 -0.34 0.00 0.00 178.44 178.60 3dka h VAL 45 N -0.43 1.15 -0.94 1.05 2.07 -1.18 -2.22 116.25 115.76 3dka h VAL 45 Ca -0.03 -0.44 0.02 0.00 0.82 0.00 0.00 66.70 67.06 3dka h VAL 45 Cb 0.32 1.15 -0.05 0.00 -1.52 0.00 0.00 31.29 31.20 3dka h VAL 45 CO 0.05 0.14 0.62 0.11 0.02 0.00 0.00 177.57 178.51 3dka h LYS 46 N 0.11 1.21 -0.85 1.57 1.57 -1.10 -2.17 116.57 116.91 3dka h LYS 46 Ca 0.05 -0.07 -0.01 0.00 -1.87 0.00 0.00 60.65 58.75 3dka h LYS 46 Cb 0.16 -0.27 -0.04 0.00 0.08 0.00 0.00 32.23 32.16 3dka h LYS 46 CO -0.00 0.80 0.48 1.25 -0.57 0.00 0.00 179.45 181.40 3dka h HIS 47 N 1.25 1.16 -0.34 -1.35 2.76 -1.04 0.17 115.15 117.75 3dka h HIS 47 Ca 0.35 -0.02 0.03 0.00 -2.20 0.00 0.00 60.37 58.53 3dka h HIS 47 Cb -0.10 -0.37 -0.03 0.00 1.55 0.00 0.00 27.41 28.46 3dka h HIS 47 CO -0.01 0.80 0.16 0.82 -1.30 0.00 0.00 177.93 178.40 3dka h ILE 48 N 1.18 0.97 0.08 6.26 2.04 -0.92 -0.82 117.51 126.30 3dka h ILE 48 Ca 0.30 -0.12 -0.00 0.00 1.00 0.00 0.00 64.86 66.04 3dka h ILE 48 Cb 0.01 0.60 0.00 0.00 -0.74 0.00 0.00 36.82 36.70 3dka h ILE 48 CO -0.05 0.06 -0.04 -0.07 0.00 0.00 0.00 178.15 178.05 3dka h LEU 49 N 0.34 -0.09 -0.63 1.44 3.38 -0.89 -3.09 115.31 115.77 3dka h LEU 49 Ca 0.15 -0.30 -0.14 0.00 0.09 0.00 0.00 57.88 57.67 3dka h LEU 49 Cb 0.07 0.02 -0.01 0.00 0.09 0.00 0.00 40.66 40.83 3dka h LEU 49 CO -0.11 0.26 -0.49 0.71 0.09 0.00 0.00 178.44 178.90 3dka h THR 50 N -0.45 1.32 -0.28 0.22 1.35 -0.69 -3.05 112.91 111.34 3dka h THR 50 Ca -0.01 -1.71 -0.07 0.00 -0.55 0.00 0.00 66.41 64.08 3dka h THR 50 Cb 0.38 1.71 -0.01 0.00 -1.73 0.00 0.00 68.15 68.50 3dka h THR 50 CO 0.02 0.53 -0.09 0.77 -0.25 0.00 0.00 175.52 176.50 3dka h SER 51 N 0.39 0.56 -0.47 5.36 4.64 -1.21 -0.36 113.55 122.47 3dka h SER 51 Ca 0.02 -0.38 -0.09 0.00 -0.47 0.00 0.00 61.79 60.87 3dka h SER 51 Cb 1.00 -0.15 -0.02 0.00 -0.31 0.00 0.00 62.40 62.91 3dka h SER 51 CO 0.09 0.81 -0.02 0.15 -0.87 0.00 0.00 176.83 176.98 3dka h PHE 52 N 0.30 0.98 -0.59 4.77 3.04 -1.62 -1.92 116.94 121.90 3dka h PHE 52 Ca 0.07 -0.16 -0.07 0.00 3.98 0.00 0.00 57.97 61.79 3dka h PHE 52 Cb 0.57 -0.26 -0.03 0.00 2.56 0.00 0.00 35.95 38.80 3dka h PHE 52 CO 0.05 0.89 0.11 1.25 -2.02 0.00 0.00 178.31 178.60 3dka h HIS 53 N 0.83 0.99 0.34 0.41 2.76 -1.39 0.16 115.15 119.25 3dka h HIS 53 Ca 0.15 -0.12 -0.02 0.00 -2.20 0.00 0.00 60.37 58.19 3dka h HIS 53 Cb 0.53 -0.28 0.00 0.00 1.55 0.00 0.00 27.41 29.21 3dka h HIS 53 CO 0.03 0.84 -0.16 1.25 -1.30 0.00 0.00 177.93 178.59 3dka h LEU 54 N 0.90 -0.39 -0.66 0.26 5.85 -0.77 -2.02 115.31 118.47 3dka h LEU 54 Ca 0.19 -0.02 0.08 0.00 0.84 0.00 0.00 57.88 58.97 3dka h LEU 54 Cb 0.38 0.10 -0.06 0.00 0.37 0.00 0.00 40.66 41.44 3dka h LEU 54 CO 0.01 -0.24 0.33 -0.26 -0.34 0.00 0.00 178.44 177.94 3dka h PHE 55 N -0.51 0.60 -0.96 1.25 0.04 -1.14 -0.64 116.94 115.58 3dka h PHE 55 Ca -0.05 0.03 0.06 0.00 2.80 0.00 0.00 57.97 60.81 3dka h PHE 55 Cb 0.38 -0.17 -0.06 0.00 2.20 0.00 0.00 35.95 38.30 3dka h PHE 55 CO -0.04 0.24 0.62 0.00 -0.60 0.00 0.00 178.31 178.53 3dka h ALA 56 N 1.39 1.33 0.00 2.45 0.00 -0.87 -1.63 119.26 121.92 3dka h ALA 56 Ca 0.32 -0.02 -0.13 0.00 0.00 0.00 0.00 54.91 55.07 3dka h ALA 56 Cb 0.29 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 3dka h ALA 56 CO -0.24 0.42 -0.63 -0.91 0.00 0.00 0.00 179.25 177.89 3dka h ASN 57 N 1.14 0.00 -0.35 0.00 2.35 -0.56 -1.64 115.58 116.52 3dka h ASN 57 Ca 0.41 0.00 -0.05 0.00 -0.55 0.00 0.00 56.30 56.11 3dka h ASN 57 Cb 0.14 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.50 3dka h ASN 57 CO -0.17 0.63 0.01 0.58 -1.65 0.00 0.00 177.43 176.84 3dka h VAL 58 N 0.00 1.25 -0.69 2.81 2.07 -0.50 -0.42 116.25 120.77 3dka h VAL 58 Ca -0.01 -0.94 -0.08 0.00 0.82 0.00 0.00 66.70 66.50 3dka h VAL 58 Cb 1.13 1.19 -0.03 0.00 -1.52 0.00 0.00 31.29 32.06 3dka h VAL 58 CO 0.08 0.31 0.14 0.40 0.02 0.00 0.00 177.57 178.52 3dka h ILE 59 N 0.42 1.26 -0.28 4.57 2.04 -1.32 0.13 117.51 124.33 3dka h ILE 59 Ca 0.10 -1.01 -0.01 0.00 1.00 0.00 0.00 64.86 64.94 3dka h ILE 59 Cb 0.43 0.58 -0.01 0.00 -0.74 0.00 0.00 36.82 37.08 3dka h ILE 59 CO 0.02 0.39 0.13 0.50 0.00 0.00 0.00 178.15 179.18 3dka h LYS 60 N 1.06 0.41 0.10 2.37 3.64 -1.11 -3.18 116.57 119.85 3dka h LYS 60 Ca 0.21 -0.06 -0.26 0.00 -1.27 0.00 0.00 60.65 59.27 3dka h LYS 60 Cb 0.41 -0.07 -0.00 0.00 -0.41 0.00 0.00 32.23 32.15 3dka h LYS 60 CO 0.01 0.40 -1.21 0.93 -2.27 0.00 0.00 179.45 177.31 3dka h GLU 61 N 0.32 0.21 0.00 1.90 4.39 -1.05 -3.48 114.58 116.87 3dka h GLU 61 Ca 0.10 -0.35 0.00 0.00 0.34 0.00 0.00 59.36 59.44 3dka h GLU 61 Cb 0.13 0.13 0.00 0.00 -0.10 0.00 0.00 28.75 28.91 3dka h GLU 61 CO -0.01 1.16 0.00 0.41 -1.16 0.00 0.00 179.01 179.41 3dka n GLY 62 N 1.50 0.67 3.57 -3.84 0.00 0.46 -5.03 105.19 102.53 3dka n GLY 62 Ca -0.07 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.69 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 -2.33 3.66 0.00 1.61 0.01 -1.21 -4.18 114.94 112.51 3dka s ASN 63 Ca 0.00 -1.30 0.18 0.00 -0.71 0.00 0.00 52.86 51.02 3dka s ASN 63 Cb 0.00 -0.35 0.60 0.00 0.41 0.00 0.00 41.25 41.91 3dka s ASN 63 CO 0.00 -0.37 1.45 0.00 -1.51 0.00 0.00 177.10 176.67 3dka n ALA 64 N -0.87 2.49 0.07 0.60 0.00 -1.26 -4.46 120.51 117.08 3dka n ALA 64 Ca -0.05 -0.57 0.02 0.00 0.00 0.00 0.00 53.44 52.84 3dka n ALA 64 Cb 0.66 -1.04 0.37 0.00 0.00 0.00 0.00 19.45 19.43 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 2.23 0.34 0.08 0.00 4.64 -1.96 -2.57 113.55 116.31 3dka h SER 65 Ca 0.00 -0.06 0.00 0.00 -0.47 0.00 0.00 61.79 61.26 3dka h SER 65 Cb 0.50 -0.09 0.00 0.00 -0.31 0.00 0.00 62.40 62.50 3dka h SER 65 CO 0.00 0.42 0.00 -2.65 -0.87 0.00 0.00 176.83 173.73 3dka n PRO 66 N -4.31 0.09 0.17 4.77 -0.02 -1.26 -0.71 135.00 133.74 3dka n PRO 66 Ca 0.00 0.56 0.02 0.00 -2.02 0.00 0.00 63.50 62.07 3dka n PRO 66 Cb 0.23 -1.79 0.30 0.00 -0.02 0.00 0.00 33.50 32.21 3dka n PRO 66 CO 0.00 0.00 0.00 0.74 1.98 0.00 0.00 175.50 178.22 3dka h PHE 67 N 0.00 0.00 0.00 6.00 0.04 -1.81 -3.05 116.94 118.11 3dka h PHE 67 Ca 0.00 0.00 -0.09 0.00 2.80 0.00 0.00 57.97 60.68 3dka h PHE 67 Cb 0.04 0.00 -0.01 0.00 2.20 0.00 0.00 35.95 38.18 3dka h PHE 67 CO 0.00 0.46 -0.43 1.96 -0.60 0.00 0.00 178.31 179.70 3dka h GLN 68 N 0.00 0.00 -5.86 1.51 7.50 -1.09 -3.41 115.11 113.76 3dka h GLN 68 Ca -0.00 0.00 -0.41 0.00 0.50 0.00 0.00 58.65 58.74 3dka h GLN 68 Cb 0.85 0.00 -0.04 0.00 0.05 0.00 0.00 27.48 28.34 3dka h GLN 68 CO 0.06 0.43 1.07 -0.80 -1.50 0.00 0.00 178.83 178.09 3dka s ASN 69 N -6.59 5.23 -0.89 1.46 -0.87 -1.16 -4.92 114.94 107.20 3dka s ASN 69 Ca -0.01 -0.15 -0.25 0.00 -1.57 0.00 0.00 52.86 50.88 3dka s ASN 69 Cb 0.12 -2.54 0.04 0.00 -0.02 0.00 0.00 41.25 38.85 3dka s ASN 69 CO 0.71 -2.53 1.36 -0.54 -2.57 0.00 0.00 177.10 173.52 3dka s LYS 70 N 7.00 3.40 -0.57 -0.60 -0.14 -1.26 -4.98 119.74 122.59 3dka s LYS 70 Ca 0.68 -0.73 -0.21 0.00 -1.36 0.00 0.00 55.97 54.35 3dka s LYS 70 Cb -0.10 -4.80 0.06 0.00 -1.68 0.00 0.00 37.83 31.31 3dka s LYS 70 CO 0.10 -2.17 0.82 -0.65 -0.76 0.00 0.00 175.35 172.69 3dka s GLN 71 N 5.27 3.16 -0.93 1.68 1.11 -1.26 -5.00 119.66 123.70 3dka s GLN 71 Ca 0.40 -0.77 -0.24 0.00 0.01 0.00 0.00 55.36 54.77 3dka s GLN 71 Cb -0.04 -4.15 0.04 0.00 -1.01 0.00 0.00 33.01 27.86 3dka s GLN 71 CO 0.02 -1.50 1.40 -1.21 0.01 0.00 0.00 175.29 174.00 3dka s GLU 72 N 3.39 3.46 -0.15 2.91 0.41 -1.26 -4.98 118.70 122.47 3dka s GLU 72 Ca 0.21 -0.84 -0.29 0.00 -0.41 0.00 0.00 54.97 53.63 3dka s GLU 72 Cb -0.17 -4.99 -0.01 0.00 -1.78 0.00 0.00 34.13 27.18 3dka s GLU 72 CO 0.13 -2.20 1.12 -2.00 -0.49 0.00 0.00 175.26 171.82 3dka s GLU 73 N 5.23 4.30 0.23 1.61 2.56 -1.26 -4.93 118.70 126.43 3dka s GLU 73 Ca 0.43 1.51 0.18 0.00 0.00 0.00 0.00 54.97 57.08 3dka s GLU 73 Cb -0.03 -3.64 0.03 0.00 2.00 0.00 0.00 34.13 32.50 3dka s GLU 73 CO -0.02 -0.55 1.23 1.15 -0.56 0.00 0.00 175.26 176.51 3dka h THR 74 N 5.31 0.53 -3.87 -1.70 2.02 -2.05 -3.47 112.91 109.67 3dka h THR 74 Ca -0.26 -1.83 -0.51 0.00 0.77 0.00 0.00 66.41 64.58 3dka h THR 74 Cb 1.11 2.13 0.05 0.00 -1.74 0.00 0.00 68.15 69.69 3dka h THR 74 CO 0.93 0.30 0.55 -0.70 0.37 0.00 0.00 175.52 176.97 3dka s GLU 75 N -3.04 4.37 -0.02 6.66 2.56 -1.26 -4.96 118.70 123.02 3dka s GLU 75 Ca 0.02 1.98 0.04 0.00 0.00 0.00 0.00 54.97 57.01 3dka s GLU 75 Cb 0.08 -3.01 -0.07 0.00 2.00 0.00 0.00 34.13 33.13 3dka s GLU 75 CO 0.76 -0.09 0.08 0.25 -0.56 0.00 0.00 175.26 175.70 3dka n THR 76 N 0.74 0.08 -1.96 -1.70 -2.24 -1.26 -4.95 114.28 102.99 3dka n THR 76 Ca 0.01 -0.12 -0.42 0.00 -2.27 0.00 0.00 64.05 61.24 3dka n THR 76 Cb 0.44 0.05 -0.03 0.00 -2.10 0.00 0.00 70.33 68.70 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 -2.79 6.48 0.27 3.42 -1.08 -1.26 -4.88 116.67 116.83 3dka s ASP 77 Ca -0.02 2.13 -0.03 0.00 -0.52 0.00 0.00 52.55 54.12 3dka s ASP 77 Cb 0.02 -2.53 0.38 0.00 -1.46 0.00 0.00 42.92 39.34 3dka s ASP 77 CO 0.19 -1.09 1.90 -0.07 0.52 0.00 0.00 175.17 176.61 3dka h LEU 78 N 10.96 1.06 -0.71 -1.34 3.38 -1.95 -0.26 115.31 126.45 3dka h LEU 78 Ca -0.40 -0.00 -0.12 0.00 0.09 0.00 0.00 57.88 57.45 3dka h LEU 78 Cb 1.18 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 41.69 3dka h LEU 78 CO 0.96 0.70 -0.29 0.78 0.09 0.00 0.00 178.44 180.69 3dka h ASN 79 N 1.22 0.69 -0.24 -0.43 2.35 -1.89 0.27 115.58 117.55 3dka h ASN 79 Ca 0.41 -0.27 -0.19 0.00 -0.55 0.00 0.00 56.30 55.70 3dka h ASN 79 Cb 0.08 -0.19 0.00 0.00 0.05 0.00 0.00 38.32 38.26 3dka h ASN 79 CO -0.14 0.94 -0.59 0.58 -1.65 0.00 0.00 177.43 176.57 3dka h VAL 80 N 0.58 1.28 -0.40 2.81 2.07 -1.89 -1.92 116.25 118.78 3dka h VAL 80 Ca 0.07 -1.78 -0.00 0.00 0.82 0.00 0.00 66.70 65.81 3dka h VAL 80 Cb 0.78 1.70 -0.02 0.00 -1.52 0.00 0.00 31.29 32.23 3dka h VAL 80 CO 0.06 0.58 0.24 -0.07 0.02 0.00 0.00 177.57 178.40 3dka h LEU 81 N 0.63 0.48 -0.24 2.57 3.38 -0.74 -1.29 115.31 120.10 3dka h LEU 81 Ca 0.00 -0.06 0.01 0.00 0.09 0.00 0.00 57.88 57.92 3dka h LEU 81 Cb 1.20 -0.12 -0.02 0.00 0.09 0.00 0.00 40.66 41.81 3dka h LEU 81 CO 0.13 0.40 0.14 0.00 0.09 0.00 0.00 178.44 179.19 3dka h ALA 82 N 1.10 0.30 0.06 1.53 0.00 -0.42 -1.25 119.26 120.58 3dka h ALA 82 Ca 0.14 -0.00 -0.00 0.00 0.00 0.00 0.00 54.91 55.05 3dka h ALA 82 Cb 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 17.73 3dka h ALA 82 CO -0.03 -0.25 -0.03 -0.22 0.00 0.00 0.00 179.25 178.73 3dka h LYS 83 N 0.29 -0.07 -0.17 0.00 3.64 -1.29 -2.08 116.57 116.89 3dka h LYS 83 Ca 0.10 0.00 0.01 0.00 -1.27 0.00 0.00 60.65 59.49 3dka h LYS 83 Cb -0.00 0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 31.82 3dka h LYS 83 CO -0.05 0.13 0.08 1.15 -2.27 0.00 0.00 179.45 178.49 3dka h THR 84 N -0.26 0.99 -0.03 1.00 2.02 -1.17 -1.75 112.91 113.71 3dka h THR 84 Ca -0.01 -0.06 -0.10 0.00 0.77 0.00 0.00 66.41 67.01 3dka h THR 84 Cb 0.23 0.80 -0.01 0.00 -1.74 0.00 0.00 68.15 67.43 3dka h THR 84 CO 0.01 0.03 -0.44 1.88 0.37 0.00 0.00 175.52 177.38 3dka h TYR 85 N 0.17 0.08 -0.16 3.16 0.05 -1.28 -1.09 116.97 117.90 3dka h TYR 85 Ca 0.07 -0.02 -0.04 0.00 0.05 0.00 0.00 58.73 58.79 3dka h TYR 85 Cb 0.02 -0.02 -0.00 0.00 1.01 0.00 0.00 36.73 37.74 3dka h TYR 85 CO -0.10 0.49 -0.06 1.15 -1.05 0.00 0.00 178.16 178.60 3dka h THR 86 N 0.05 1.30 -0.59 -2.88 2.02 -1.23 -1.12 112.91 110.47 3dka h THR 86 Ca 0.00 -1.07 0.01 0.00 0.77 0.00 0.00 66.41 66.12 3dka h THR 86 Cb 0.80 1.68 -0.03 0.00 -1.74 0.00 0.00 68.15 68.86 3dka h THR 86 CO 0.06 0.32 0.39 -0.33 0.37 0.00 0.00 175.52 176.33 3dka h GLU 87 N 0.00 0.77 -0.58 6.66 5.08 -1.16 0.04 114.58 125.40 3dka h GLU 87 Ca 0.04 -0.05 -0.07 0.00 -1.00 0.00 0.00 59.36 58.28 3dka h GLU 87 Cb 0.52 -0.17 -0.02 0.00 0.50 0.00 0.00 28.75 29.57 3dka h GLU 87 CO 0.02 0.51 0.09 0.87 -1.00 0.00 0.00 179.01 179.50 3dka h LYS 88 N 0.79 0.93 -0.05 2.33 1.57 -1.18 -1.81 116.57 119.15 3dka h LYS 88 Ca 0.22 -0.23 -0.20 0.00 -1.87 0.00 0.00 60.65 58.57 3dka h LYS 88 Cb -0.08 -0.12 0.01 0.00 0.08 0.00 0.00 32.23 32.13 3dka h LYS 88 CO -0.05 0.87 -0.76 1.15 -0.57 0.00 0.00 179.45 180.08 3dka h THR 89 N 0.88 1.34 -0.46 -0.16 2.02 -0.92 -2.79 112.91 112.82 3dka h THR 89 Ca 0.18 -2.06 0.01 0.00 0.77 0.00 0.00 66.41 65.31 3dka h THR 89 Cb 0.39 2.33 -0.03 0.00 -1.74 0.00 0.00 68.15 69.11 3dka h THR 89 CO 0.01 0.63 0.28 0.58 0.37 0.00 0.00 175.52 177.39 3dka h VAL 90 N 0.22 1.07 -0.85 3.16 2.07 -0.99 -0.11 116.25 120.82 3dka h VAL 90 Ca -0.08 -0.20 0.08 0.00 0.82 0.00 0.00 66.70 67.32 3dka h VAL 90 Cb 1.42 0.45 -0.06 0.00 -1.52 0.00 0.00 31.29 31.59 3dka h VAL 90 CO 0.15 0.10 0.55 0.00 0.02 0.00 0.00 177.57 178.40 3dka h ALA 91 N 1.19 1.63 0.05 1.67 0.00 -1.34 0.21 119.26 122.67 3dka h ALA 91 Ca 0.18 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 55.07 3dka h ALA 91 Cb -0.02 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 17.56 3dka h ALA 91 CO -0.07 0.22 -0.02 0.82 0.00 0.00 0.00 179.25 180.19 3dka h ILE 92 N 0.88 1.28 -0.89 0.00 2.04 -1.16 -3.32 117.51 116.33 3dka h ILE 92 Ca 0.38 -1.19 0.06 0.00 1.00 0.00 0.00 64.86 65.11 3dka h ILE 92 Cb 0.32 2.05 -0.06 0.00 -0.74 0.00 0.00 36.82 38.39 3dka h ILE 92 CO -0.15 0.29 0.56 -0.07 0.00 0.00 0.00 178.15 178.78 3dka h LEU 93 N -0.61 0.88 -2.00 1.44 3.38 -0.43 -2.20 115.31 115.76 3dka h LEU 93 Ca -0.01 0.01 0.18 0.00 0.09 0.00 0.00 57.88 58.15 3dka h LEU 93 Cb 0.54 -0.17 -0.02 0.00 0.09 0.00 0.00 40.66 41.09 3dka h LEU 93 CO 0.01 0.57 0.45 -0.33 0.09 0.00 0.00 178.44 179.23 3dka h GLU 94 N 1.02 0.00 0.00 1.13 5.08 -0.70 -2.60 114.58 118.50 3dka h GLU 94 Ca 0.38 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.74 3dka h GLU 94 Cb 0.16 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.41 3dka h GLU 94 CO -0.17 0.00 -1.39 1.04 -1.00 0.00 0.00 179.01 177.49 3dka n GLN 95 N -4.28 0.26 -1.69 2.33 1.13 -0.84 -4.97 117.38 109.32 3dka n GLN 95 Ca 0.12 -0.08 -0.42 0.00 -1.94 0.00 0.00 57.00 54.67 3dka n GLN 95 Cb 0.69 -1.51 -0.03 0.00 0.11 0.00 0.00 30.24 29.50 3dka n GLN 95 CO 0.00 0.00 0.00 1.28 -1.44 0.00 0.00 177.06 176.90 3dka n LEU 96 N -1.80 4.04 -4.94 1.08 4.77 -0.98 -4.98 117.00 114.18 3dka n LEU 96 Ca 0.01 1.00 -0.25 0.00 -0.03 0.00 0.00 56.01 56.74 3dka n LEU 96 Cb 0.42 -1.55 -0.02 0.00 -2.33 0.00 0.00 43.42 39.95 3dka n LEU 96 CO 0.44 0.18 0.15 0.42 -1.33 0.00 0.00 177.39 177.25 3dka s THR 97 N 2.48 5.11 0.52 -5.08 -4.23 -1.26 -4.97 115.64 108.20 3dka s THR 97 Ca 0.81 -0.42 0.18 0.00 -1.18 0.00 0.00 61.69 61.08 3dka s THR 97 Cb -0.49 -3.84 0.30 0.00 1.34 0.00 0.00 72.50 69.82 3dka s THR 97 CO 0.36 -0.49 2.10 -0.33 -0.54 0.00 0.00 174.62 175.73 3dka h GLU 98 N 0.99 0.03 -0.28 3.99 4.39 -1.98 -0.78 114.58 120.93 3dka h GLU 98 Ca -0.49 -0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.19 3dka h GLU 98 Cb 1.21 -0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 29.84 3dka h GLU 98 CO 0.62 0.02 0.14 1.49 -1.16 0.00 0.00 179.01 180.12 3dka h GLU 99 N 0.03 0.40 -0.13 2.33 4.81 -1.98 0.26 114.58 120.31 3dka h GLU 99 Ca 0.07 -0.06 -0.07 0.00 -0.13 0.00 0.00 59.36 59.18 3dka h GLU 99 Cb 0.26 -0.07 -0.01 0.00 0.63 0.00 0.00 28.75 29.55 3dka h GLU 99 CO -0.00 0.38 -0.22 1.96 -0.73 0.00 0.00 179.01 180.40 3dka h GLN 100 N 0.33 0.22 0.02 1.92 4.20 -1.56 -1.07 115.11 119.17 3dka h GLN 100 Ca 0.10 -0.06 -0.25 0.00 0.06 0.00 0.00 58.65 58.49 3dka h GLN 100 Cb 0.11 -0.02 0.01 0.00 0.30 0.00 0.00 27.48 27.87 3dka h GLN 100 CO -0.01 0.43 -1.03 -0.07 -0.67 0.00 0.00 178.83 177.48 3dka h LEU 101 N 0.20 0.68 -0.16 1.46 3.38 -1.01 -3.34 115.31 116.51 3dka h LEU 101 Ca 0.03 -0.56 -0.20 0.00 0.09 0.00 0.00 57.88 57.24 3dka h LEU 101 Cb 0.50 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 41.02 3dka h LEU 101 CO 0.03 1.37 -0.94 0.44 0.09 0.00 0.00 178.44 179.43 3dka h ASP 102 N 0.27 0.08 -4.15 -0.43 3.32 -0.31 0.16 116.42 115.36 3dka h ASP 102 Ca -0.11 -0.07 -0.49 0.00 0.02 0.00 0.00 57.03 56.38 3dka h ASP 102 Cb 1.68 -0.02 0.06 0.00 0.22 0.00 0.00 39.33 41.27 3dka h ASP 102 CO 0.19 0.97 0.39 0.00 -1.72 0.00 0.00 179.24 179.07 3dka s ARG 103 N -2.93 3.33 0.02 3.56 1.70 -0.42 -4.72 118.95 119.49 3dka s ARG 103 Ca -0.00 1.35 -0.30 0.00 -0.47 0.00 0.00 55.73 56.31 3dka s ARG 103 Cb 0.10 -2.02 -0.04 0.00 -0.57 0.00 0.00 34.95 32.42 3dka s ARG 103 CO 0.82 -0.82 0.98 -2.00 -1.08 0.00 0.00 175.30 173.19 3dka s GLU 104 N -3.74 4.59 -0.28 3.89 2.12 -1.26 -1.68 118.70 122.34 3dka s GLU 104 Ca 0.67 1.43 -0.12 0.00 0.36 0.00 0.00 54.97 57.30 3dka s GLU 104 Cb -0.18 -3.44 -0.05 0.00 0.26 0.00 0.00 34.13 30.72 3dka s GLU 104 CO 0.32 0.00 0.25 0.42 -0.54 0.00 0.00 175.26 175.71 3dka s ILE 105 N 0.80 5.27 -0.62 -3.70 1.01 0.42 -4.93 121.20 119.45 3dka s ILE 105 Ca 0.51 0.29 -0.26 0.00 0.00 0.00 0.00 60.65 61.19 3dka s ILE 105 Cb -0.21 -3.58 0.04 0.00 0.01 0.00 0.00 42.46 38.71 3dka s ILE 105 CO 0.28 0.22 1.12 -0.62 0.00 0.00 0.00 174.94 175.94 3dka s ASP 106 N 1.71 6.31 -0.08 3.58 2.15 -1.26 -1.39 116.67 127.70 3dka s ASP 106 Ca 0.09 -0.29 0.03 0.00 0.43 0.00 0.00 52.55 52.81 3dka s ASP 106 Cb -0.16 -2.51 -0.02 0.00 -0.30 0.00 0.00 42.92 39.94 3dka s ASP 106 CO 0.11 -1.49 -0.16 -0.76 -0.17 0.00 0.00 175.17 172.69 3dka s LEU 107 N 4.76 2.59 0.00 -1.34 1.43 -1.26 -4.44 118.68 120.42 3dka s LEU 107 Ca 0.35 -0.30 0.00 0.00 -1.03 0.00 0.00 54.13 53.15 3dka s LEU 107 Cb -0.10 -1.54 0.00 0.00 0.03 0.00 0.00 46.19 44.58 3dka s LEU 107 CO 0.19 0.27 0.03 0.35 0.23 0.00 0.00 176.35 177.42 3dka n THR 108 N 2.82 0.00 -4.93 5.49 -2.24 -1.26 -4.99 114.28 109.17 3dka n THR 108 Ca -0.17 0.00 -0.26 0.00 -2.27 0.00 0.00 64.05 61.34 3dka n THR 108 Cb 0.52 -0.35 -0.16 0.00 -2.10 0.00 0.00 70.33 68.25 3dka n THR 108 CO 0.00 0.00 0.00 -0.54 -0.57 0.00 0.00 175.07 173.96 3dka s LYS 114 N 0.70 1.65 -0.12 -0.78 -0.14 -1.26 -5.29 119.74 114.49 3dka s LYS 114 Ca 0.00 -0.68 -0.17 0.00 -1.36 0.00 0.00 55.97 53.76 3dka s LYS 114 Cb 0.00 -1.55 0.04 0.00 -1.68 0.00 0.00 37.83 34.64 3dka s LYS 114 CO 0.00 0.38 0.44 0.54 -0.76 0.00 0.00 175.35 175.95 3dka s VAL 115 N -0.34 0.01 0.48 3.17 0.11 -0.48 -4.96 120.40 118.38 3dka s VAL 115 Ca 0.05 -0.10 -0.20 0.00 -2.93 0.00 0.00 61.98 58.80 3dka s VAL 115 Cb -0.08 -0.65 -0.09 0.00 -1.53 0.00 0.00 36.38 34.02 3dka s VAL 115 CO 0.00 -0.06 1.01 0.42 -3.33 0.00 0.00 175.10 173.14 3dka s THR 116 N -0.23 4.06 0.28 5.04 -4.23 -1.26 0.16 115.64 119.47 3dka s THR 116 Ca -0.04 1.23 0.03 0.00 -1.18 0.00 0.00 61.69 61.72 3dka s THR 116 Cb -0.03 -3.52 0.27 0.00 1.34 0.00 0.00 72.50 70.56 3dka s THR 116 CO 0.02 -0.33 1.74 1.23 -0.54 0.00 0.00 174.62 176.74 3dka h GLY 117 N 1.52 1.54 0.97 3.99 0.00 -1.13 -1.44 103.07 108.52 3dka h GLY 117 Ca -0.49 -0.24 -0.00 0.00 0.00 0.00 0.00 47.33 46.60 3dka h GLY 117 CO 0.60 -0.15 0.13 -0.09 0.00 0.00 0.00 176.54 177.03 3dka h ARG 118 N 0.55 0.30 -0.13 4.80 2.43 -0.93 -1.05 114.38 120.36 3dka h ARG 118 Ca 0.53 -0.03 -0.09 0.00 -0.81 0.00 0.00 59.98 59.58 3dka h ARG 118 Cb 0.89 -0.06 -0.01 0.00 -0.42 0.00 0.00 29.97 30.37 3dka h ARG 118 CO -0.44 0.25 -0.34 0.00 -1.51 0.00 0.00 179.97 177.93 3dka h ALA 119 N 1.03 1.19 0.00 2.80 0.00 -1.60 -1.95 119.26 120.73 3dka h ALA 119 Ca 0.08 -0.37 -0.12 0.00 0.00 0.00 0.00 54.91 54.50 3dka h ALA 119 Cb 0.03 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.71 3dka h ALA 119 CO -0.01 0.54 -0.59 1.25 0.00 0.00 0.00 179.25 180.43 3dka h LEU 120 N 0.22 0.00 -0.37 0.00 5.85 -1.10 -2.30 115.31 117.61 3dka h LEU 120 Ca 0.03 0.00 -0.09 0.00 0.84 0.00 0.00 57.88 58.66 3dka h LEU 120 Cb 0.72 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.74 3dka h LEU 120 CO 0.05 0.59 -0.10 0.25 -0.34 0.00 0.00 178.44 178.90 3dka h LEU 121 N 0.00 0.73 -0.83 2.25 5.85 -0.56 -0.49 115.31 122.27 3dka h LEU 121 Ca -0.01 -0.37 -0.05 0.00 0.84 0.00 0.00 57.88 58.29 3dka h LEU 121 Cb 1.07 -0.20 -0.03 0.00 0.37 0.00 0.00 40.66 41.87 3dka h LEU 121 CO 0.08 0.93 0.27 -0.61 -0.34 0.00 0.00 178.44 178.77 3dka h GLN 122 N 0.53 1.14 -0.60 1.25 4.15 -1.34 -2.54 115.11 117.70 3dka h GLN 122 Ca 0.09 -0.22 -0.03 0.00 0.77 0.00 0.00 58.65 59.26 3dka h GLN 122 Cb 0.62 -0.18 -0.03 0.00 0.21 0.00 0.00 27.48 28.10 3dka h GLN 122 CO 0.04 0.94 0.25 1.25 -1.93 0.00 0.00 178.83 179.38 3dka h LEU 123 N 1.10 0.82 -1.42 -2.39 6.46 -1.29 -0.70 115.31 117.90 3dka h LEU 123 Ca 0.25 -0.16 0.00 0.00 -0.12 0.00 0.00 57.88 57.84 3dka h LEU 123 Cb 0.25 -0.21 0.00 0.00 -0.73 0.00 0.00 40.66 39.97 3dka h LEU 123 CO -0.01 0.76 0.00 0.00 -0.62 0.00 0.00 178.44 178.57 3dka n ALA 124 N -2.36 1.42 0.00 1.25 0.00 -0.20 -1.72 120.51 118.89 3dka n ALA 124 Ca 0.04 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.48 3dka n ALA 124 Cb 0.16 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.61 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 0.63 0.00 -0.10 0.00 1.02 -0.27 -1.80 120.64 120.12 3dka n GLU 126 Ca 0.00 0.00 -0.12 0.00 -0.02 0.00 0.00 57.16 57.02 3dka n GLU 126 Cb 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 31.44 31.44 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 0.63 -0.15 -0.32 2.76 -1.59 0.80 115.15 117.29 3dka h HIS 127 Ca 0.00 -0.14 0.03 0.00 -2.20 0.00 0.00 60.37 58.06 3dka h HIS 127 Cb 0.00 -0.15 -0.03 0.00 1.55 0.00 0.00 27.41 28.78 3dka h HIS 127 CO 0.00 0.76 -0.05 1.49 -1.30 0.00 0.00 177.93 178.83 3dka h GLU 128 N 0.32 -0.02 -0.52 5.26 4.57 -1.63 -2.08 114.58 120.48 3dka h GLU 128 Ca 0.07 0.00 -0.05 0.00 -1.18 0.00 0.00 59.36 58.21 3dka h GLU 128 Cb 0.56 0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 29.13 3dka h GLU 128 CO 0.03 -0.01 0.14 0.82 -1.18 0.00 0.00 179.01 178.81 3dka h ILE 129 N -0.02 1.24 0.17 2.32 2.04 -1.80 -0.23 117.51 121.23 3dka h ILE 129 Ca 0.07 -0.82 0.01 0.00 1.00 0.00 0.00 64.86 65.13 3dka h ILE 129 Cb 0.13 0.78 -0.04 0.00 -0.74 0.00 0.00 36.82 36.95 3dka h ILE 129 CO -0.16 0.30 -0.40 -0.74 0.00 0.00 0.00 178.15 177.15 3dka h HIS 130 N 0.72 -1.10 0.00 1.37 2.76 -0.75 -1.61 115.15 116.54 3dka h HIS 130 Ca 0.17 0.02 -0.10 0.00 -2.20 0.00 0.00 60.37 58.26 3dka h HIS 130 Cb 0.31 0.46 -0.01 0.00 1.55 0.00 0.00 27.41 29.71 3dka h HIS 130 CO 0.02 -0.51 -0.48 0.45 -1.30 0.00 0.00 177.93 176.11 3dka h HIS 131 N -0.66 0.00 -0.39 5.26 3.86 -1.19 -0.98 115.15 121.05 3dka h HIS 131 Ca 0.01 0.00 -0.08 0.00 -1.16 0.00 0.00 60.37 59.15 3dka h HIS 131 Cb 0.67 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 29.12 3dka h HIS 131 CO -0.32 0.48 -0.07 -0.22 0.86 0.00 0.00 177.93 178.66 3dka h LYS 132 N 0.00 0.67 -0.69 2.45 3.64 -1.01 0.05 116.57 121.68 3dka h LYS 132 Ca -0.00 -0.19 0.03 0.00 -1.27 0.00 0.00 60.65 59.21 3dka h LYS 132 Cb 0.96 -0.07 -0.04 0.00 -0.41 0.00 0.00 32.23 32.67 3dka h LYS 132 CO 0.06 0.73 0.43 0.78 -2.27 0.00 0.00 179.45 179.19 3dka h GLY 133 N 0.95 0.99 0.99 5.01 0.00 -0.18 -1.07 103.07 109.76 3dka h GLY 133 Ca 0.12 -0.32 0.00 0.00 0.00 0.00 0.00 47.33 47.12 3dka h GLY 133 CO 0.03 0.27 0.12 3.43 0.00 0.00 0.00 176.54 180.39 3dka h ASN 134 N 0.84 0.20 -0.67 0.19 -0.26 -1.03 -3.25 115.58 111.60 3dka h ASN 134 Ca 0.28 -0.00 -0.00 0.00 -0.56 0.00 0.00 56.30 56.01 3dka h ASN 134 Cb 0.02 -0.05 -0.03 0.00 -1.06 0.00 0.00 38.32 37.20 3dka h ASN 134 CO -0.11 0.14 0.41 0.25 -1.06 0.00 0.00 177.43 177.06 3dka h LEU 135 N 0.24 0.81 -0.88 1.61 5.85 -0.20 -2.08 115.31 120.65 3dka h LEU 135 Ca 0.07 -0.04 0.11 0.00 0.84 0.00 0.00 57.88 58.86 3dka h LEU 135 Cb -0.02 -0.20 -0.08 0.00 0.37 0.00 0.00 40.66 40.73 3dka h LEU 135 CO -0.02 0.62 0.51 -0.26 -0.34 0.00 0.00 178.44 178.95 3dka h PHE 136 N 0.93 0.91 -0.18 1.25 0.04 -1.26 -0.94 116.94 117.70 3dka h PHE 136 Ca 0.24 0.03 -0.21 0.00 2.80 0.00 0.00 57.97 60.84 3dka h PHE 136 Cb -0.04 -0.28 0.01 0.00 2.20 0.00 0.00 35.95 37.84 3dka h PHE 136 CO 0.00 0.34 -0.71 0.28 -0.60 0.00 0.00 178.31 177.62 3dka h VAL 137 N 0.81 1.29 -0.00 -0.55 2.07 -1.49 -1.97 116.25 116.40 3dka h VAL 137 Ca 0.44 -1.92 0.03 0.00 0.82 0.00 0.00 66.70 66.07 3dka h VAL 137 Cb 0.47 1.90 -0.05 0.00 -1.52 0.00 0.00 31.29 32.08 3dka h VAL 137 CO -0.28 0.61 -0.36 1.88 0.02 0.00 0.00 177.57 179.45 3dka h TYR 138 N 0.55 -0.99 -0.61 1.57 -1.99 -1.14 -1.71 116.97 112.64 3dka h TYR 138 Ca -0.03 0.03 -0.07 0.00 2.00 0.00 0.00 58.73 60.66 3dka h TYR 138 Cb 1.33 0.44 -0.03 0.00 2.00 0.00 0.00 36.73 40.47 3dka h TYR 138 CO 0.08 -0.44 0.11 0.28 -0.00 0.00 0.00 178.16 178.18 3dka h VAL 139 N -0.51 1.25 -0.79 -2.88 2.07 -1.18 -2.33 116.25 111.87 3dka h VAL 139 Ca 0.06 -0.95 -0.00 0.00 0.82 0.00 0.00 66.70 66.62 3dka h VAL 139 Cb 0.60 0.66 -0.04 0.00 -1.52 0.00 0.00 31.29 30.99 3dka h VAL 139 CO -0.29 0.35 0.48 -0.09 0.02 0.00 0.00 177.57 178.05 3dka h ARG 140 N 0.92 1.07 -2.51 1.57 9.65 -1.25 -3.16 114.38 120.67 3dka h ARG 140 Ca 0.19 -0.09 -0.11 0.00 -1.10 0.00 0.00 59.98 58.87 3dka h ARG 140 Cb 0.38 -0.23 -0.03 0.00 -1.39 0.00 0.00 29.97 28.70 3dka h ARG 140 CO 0.01 0.75 0.11 0.39 2.80 0.00 0.00 179.97 184.02 3dka n GLU 141 N -4.48 1.06 0.00 0.20 1.02 -0.65 -3.93 120.64 113.85 3dka n GLU 141 Ca 0.08 -0.54 0.00 0.00 -0.02 0.00 0.00 57.16 56.68 3dka n GLU 141 Cb 0.05 -1.78 -0.00 0.00 -0.02 0.00 0.00 31.44 29.69 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 2.77 0.52 3.69 0.62 0.00 -1.24 -5.10 105.19 106.46 3dka n GLY 143 Ca 0.23 -0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.85 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 -0.83 3.47 -0.19 1.61 3.76 -1.19 -4.94 115.29 116.97 3dka s HIS 144 Ca 0.00 1.03 0.07 0.00 -0.15 0.00 0.00 55.06 56.00 3dka s HIS 144 Cb 0.00 -2.75 -0.08 0.00 1.11 0.00 0.00 32.58 30.86 3dka s HIS 144 CO 0.01 -0.02 0.23 0.25 -0.85 0.00 0.00 174.74 174.35 3dka n THR 145 N 4.19 0.00 -3.57 1.30 -2.24 -1.26 -4.19 114.28 108.51 3dka n THR 145 Ca -0.02 -0.27 -0.39 0.00 -2.27 0.00 0.00 64.05 61.09 3dka n THR 145 Cb 0.51 0.75 -0.06 0.00 -2.10 0.00 0.00 70.33 69.43 3dka n THR 145 CO 0.00 0.00 0.00 -0.70 -0.57 0.00 0.00 175.07 173.80 3dka s GLU 146 N -1.93 3.22 0.06 -0.78 2.56 -1.26 -5.05 118.70 115.52 3dka s GLU 146 Ca 0.01 -2.89 0.02 0.00 0.00 0.00 0.00 54.97 52.11 3dka s GLU 146 Cb 0.05 -4.04 -0.04 0.00 2.00 0.00 0.00 34.13 32.10 3dka s GLU 146 CO 0.27 -1.24 0.06 -0.51 -0.56 0.00 0.00 175.26 173.28 3dka s LEU 147 N -0.67 3.74 0.89 2.70 1.43 -1.26 -5.10 118.68 120.42 3dka s LEU 147 Ca 0.23 -0.00 -0.10 0.00 -1.03 0.00 0.00 54.13 53.22 3dka s LEU 147 Cb -0.12 -2.36 0.13 0.00 0.03 0.00 0.00 46.19 43.86 3dka s LEU 147 CO -0.08 0.20 1.13 -2.16 0.23 0.00 0.00 176.35 175.66 3dka s PRO 148 N -2.18 1.27 0.58 1.29 0.04 -1.26 -4.98 135.00 129.77 3dka s PRO 148 Ca 0.27 1.39 -0.19 0.00 0.04 0.00 0.00 61.00 62.51 3dka s PRO 148 Cb -0.12 -1.77 -0.04 0.00 0.04 0.00 0.00 34.50 32.62 3dka s PRO 148 CO 0.19 -2.41 1.24 0.12 0.04 0.00 0.00 177.00 176.18 3dka s PHE 149 N -2.72 2.37 -0.50 0.56 5.36 -1.26 -4.90 117.98 116.88 3dka s PHE 149 Ca 0.65 1.49 0.21 0.00 -0.96 0.00 0.00 56.93 58.32 3dka s PHE 149 Cb -0.21 -3.55 0.93 0.00 -0.34 0.00 0.00 43.02 39.85 3dka s PHE 149 CO 0.58 -2.36 1.63 2.48 -1.46 0.00 0.00 175.22 176.09 3dka n TYR 150 N -1.48 0.66 -3.79 10.12 0.18 -1.26 -4.55 117.16 117.04 3dka n TYR 150 Ca 0.13 0.28 -0.13 0.00 1.88 0.00 0.00 57.90 60.06 3dka n TYR 150 Cb 0.49 -0.95 -0.14 0.00 -0.38 0.00 0.00 39.34 38.36 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 -3.32 0.11 0.52 -3.48 0.74 -1.26 -4.78 119.66 108.19 3dka s GLN 151 Ca 0.03 0.26 -0.17 0.00 0.05 0.00 0.00 55.36 55.52 3dka s GLN 151 Cb 0.08 -0.05 -0.07 0.00 1.10 0.00 0.00 33.01 34.07 3dka s GLN 151 CO 0.31 -0.09 1.00 -0.65 -0.55 0.00 0.00 175.29 175.32 3dka s GLN 152 N 0.58 3.81 0.00 1.67 -0.21 -0.37 -5.03 119.66 120.11 3dka s GLN 152 Ca -0.04 1.07 0.18 0.00 0.02 0.00 0.00 55.36 56.58 3dka s GLN 152 Cb -0.06 -2.11 1.04 0.00 1.00 0.00 0.00 33.01 32.89 3dka s GLN 152 CO -0.03 -0.40 1.45 2.89 -2.12 0.00 0.00 175.29 177.08