#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2fe3 h GLU 5 N 0.00 0.49 0.04 1.57 5.08 -2.00 -1.95 114.58 117.83 2fe3 h GLU 5 Ca 0.00 -0.31 -0.00 0.00 -1.00 0.00 0.00 59.36 58.05 2fe3 h GLU 5 Cb 0.00 0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.29 2fe3 h GLU 5 CO 0.00 0.91 -0.02 1.25 -1.00 0.00 0.00 179.01 180.15 2fe3 h LEU 6 N 0.13 -0.05 -0.67 1.33 5.85 -1.98 -0.93 115.31 118.99 2fe3 h LEU 6 Ca 0.01 -0.11 0.14 0.00 0.84 0.00 0.00 57.88 58.76 2fe3 h LEU 6 Cb 0.88 0.01 -0.10 0.00 0.37 0.00 0.00 40.66 41.83 2fe3 h LEU 6 CO 0.07 0.08 0.11 0.50 -0.34 0.00 0.00 178.44 178.86 2fe3 h LYS 7 N -0.18 0.21 -0.28 1.25 3.64 -1.99 -0.28 116.57 118.94 2fe3 h LYS 7 Ca -0.01 -0.01 -0.11 0.00 -1.27 0.00 0.00 60.65 59.25 2fe3 h LYS 7 Cb 0.16 -0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 31.92 2fe3 h LYS 7 CO 0.01 0.14 -0.28 0.93 -2.27 0.00 0.00 179.45 177.99 2fe3 h GLU 8 N 0.22 0.57 -0.42 1.90 5.08 -1.15 -1.94 114.58 118.83 2fe3 h GLU 8 Ca 0.36 -0.23 -0.03 0.00 -1.00 0.00 0.00 59.36 58.46 2fe3 h GLU 8 Cb 0.59 -0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.80 2fe3 h GLU 8 CO -0.49 0.79 0.14 0.00 -1.00 0.00 0.00 179.01 178.45 2fe3 h ALA 9 N 1.21 0.55 -0.40 3.43 0.00 -0.43 -1.53 119.26 122.09 2fe3 h ALA 9 Ca 0.07 -0.17 -0.04 0.00 0.00 0.00 0.00 54.91 54.77 2fe3 h ALA 9 Cb 0.73 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.34 2fe3 h ALA 9 CO 0.06 0.19 0.10 -0.07 0.00 0.00 0.00 179.25 179.52 2fe3 h LEU 10 N 0.53 0.54 -0.52 0.00 3.38 -0.90 -1.12 115.31 117.22 2fe3 h LEU 10 Ca 0.14 -0.08 -0.03 0.00 0.09 0.00 0.00 57.88 58.00 2fe3 h LEU 10 Cb 0.25 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 40.84 2fe3 h LEU 10 CO -0.01 0.54 0.22 -0.08 0.09 0.00 0.00 178.44 179.21 2fe3 h GLU 11 N 0.58 0.77 -0.39 1.13 4.81 -1.06 -0.88 114.58 119.55 2fe3 h GLU 11 Ca 0.13 -0.13 -0.00 0.00 -0.13 0.00 0.00 59.36 59.23 2fe3 h GLU 11 Cb 0.22 -0.13 -0.02 0.00 0.63 0.00 0.00 28.75 29.45 2fe3 h GLU 11 CO -0.00 0.67 0.23 1.15 -0.73 0.00 0.00 179.01 180.33 2fe3 h THR 12 N 0.70 1.12 -0.20 0.32 2.02 -0.47 -0.51 112.91 115.89 2fe3 h THR 12 Ca 0.18 -0.28 0.04 0.00 0.77 0.00 0.00 66.41 67.12 2fe3 h THR 12 Cb 0.17 0.62 -0.04 0.00 -1.74 0.00 0.00 68.15 67.16 2fe3 h THR 12 CO -0.02 0.12 -0.06 -0.07 0.37 0.00 0.00 175.52 175.87 2fe3 h LEU 13 N 0.51 -0.22 -0.41 2.58 3.38 -1.02 0.15 115.31 120.29 2fe3 h LEU 13 Ca 0.14 0.07 0.04 0.00 0.09 0.00 0.00 57.88 58.22 2fe3 h LEU 13 Cb -0.00 0.14 -0.04 0.00 0.09 0.00 0.00 40.66 40.85 2fe3 h LEU 13 CO -0.03 -0.08 0.17 0.50 0.09 0.00 0.00 178.44 179.09 2fe3 h LYS 14 N -0.02 0.34 -0.39 1.13 1.63 -0.81 -0.60 116.57 117.85 2fe3 h LYS 14 Ca 0.10 -0.02 -0.06 0.00 -0.85 0.00 0.00 60.65 59.82 2fe3 h LYS 14 Cb 0.17 -0.08 -0.02 0.00 -0.60 0.00 0.00 32.23 31.71 2fe3 h LYS 14 CO -0.22 0.22 -0.01 1.49 -3.45 0.00 0.00 179.45 177.49 2fe3 h GLU 15 N 0.35 0.62 -0.28 1.90 4.81 -0.76 -2.30 114.58 118.91 2fe3 h GLU 15 Ca 0.18 -0.15 0.00 0.00 -0.13 0.00 0.00 59.36 59.27 2fe3 h GLU 15 Cb 0.14 -0.08 0.00 0.00 0.63 0.00 0.00 28.75 29.43 2fe3 h GLU 15 CO -0.16 0.64 0.00 0.25 -0.73 0.00 0.00 179.01 179.01 2fe3 n THR 16 N -4.25 0.37 -1.09 0.32 -2.24 0.01 -4.94 114.28 102.46 2fe3 n THR 16 Ca 0.02 -0.47 -0.03 0.00 -2.27 0.00 0.00 64.05 61.30 2fe3 n THR 16 Cb 0.27 0.40 -0.01 0.00 -2.10 0.00 0.00 70.33 68.88 2fe3 n THR 16 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2fe3 n GLY 17 N 1.18 0.63 3.72 3.38 0.00 -0.64 -5.03 105.19 108.42 2fe3 n GLY 17 Ca 0.16 -0.89 -0.39 0.00 0.00 0.00 0.00 46.02 44.89 2fe3 n GLY 17 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2fe3 s VAL 18 N -2.11 5.09 0.19 1.61 1.01 -0.33 -5.02 120.40 120.83 2fe3 s VAL 18 Ca 0.00 1.30 -0.31 0.00 0.00 0.00 0.00 61.98 62.98 2fe3 s VAL 18 Cb 0.00 -3.98 -0.09 0.00 0.00 0.00 0.00 36.38 32.31 2fe3 s VAL 18 CO 0.00 0.27 1.44 -0.60 0.00 0.00 0.00 175.10 176.22 2fe3 s ARG 19 N 0.74 4.28 -1.13 2.72 3.52 -1.26 -4.32 118.95 123.51 2fe3 s ARG 19 Ca 0.34 2.23 -0.16 0.00 -0.13 0.00 0.00 55.73 58.01 2fe3 s ARG 19 Cb -0.17 -3.17 0.15 0.00 -1.56 0.00 0.00 34.95 30.20 2fe3 s ARG 19 CO 0.16 -0.45 1.37 0.42 -0.81 0.00 0.00 175.30 175.99 2fe3 s ILE 20 N 0.59 4.82 0.59 4.11 1.01 -1.26 -4.95 121.20 126.11 2fe3 s ILE 20 Ca 0.63 -2.19 -0.12 0.00 0.00 0.00 0.00 60.65 58.97 2fe3 s ILE 20 Cb -0.40 -4.90 -0.05 0.00 0.01 0.00 0.00 42.46 37.11 2fe3 s ILE 20 CO 0.36 -1.63 1.01 0.42 0.00 0.00 0.00 174.94 175.10 2fe3 s THR 21 N 2.25 4.68 0.23 2.92 -4.23 -1.26 -4.88 115.64 115.35 2fe3 s THR 21 Ca 0.41 0.93 -0.07 0.00 -1.18 0.00 0.00 61.69 61.78 2fe3 s THR 21 Cb -0.03 -3.84 0.19 0.00 1.34 0.00 0.00 72.50 70.17 2fe3 s THR 21 CO -0.02 -1.03 1.73 -0.65 -0.54 0.00 0.00 174.62 174.10 2fe3 h PRO 22 N -0.01 0.38 -0.37 3.99 0.11 -1.99 -1.10 132.00 133.00 2fe3 h PRO 22 Ca -0.45 -0.02 -0.00 0.00 0.11 0.00 0.00 66.00 65.64 2fe3 h PRO 22 Cb 1.19 -0.09 -0.02 0.00 0.11 0.00 0.00 31.00 32.20 2fe3 h PRO 22 CO 0.62 0.25 0.23 0.37 -0.21 0.00 0.00 178.00 179.26 2fe3 h GLN 23 N 0.39 0.50 -0.59 1.05 4.15 -1.99 -1.16 115.11 117.45 2fe3 h GLN 23 Ca 0.37 -0.04 0.03 0.00 0.77 0.00 0.00 58.65 59.78 2fe3 h GLN 23 Cb 0.53 -0.11 -0.04 0.00 0.21 0.00 0.00 27.48 28.08 2fe3 h GLN 23 CO -0.38 0.37 0.36 0.00 -1.93 0.00 0.00 178.83 177.24 2fe3 h ARG 24 N 0.49 0.68 -0.38 1.69 3.08 -1.84 -0.52 114.38 117.58 2fe3 h ARG 24 Ca 0.13 -0.04 0.02 0.00 0.07 0.00 0.00 59.98 60.17 2fe3 h ARG 24 Cb -0.01 -0.15 -0.03 0.00 0.08 0.00 0.00 29.97 29.86 2fe3 h ARG 24 CO -0.03 0.45 0.20 1.25 -1.07 0.00 0.00 179.97 180.77 2fe3 h HIS 25 N 0.70 0.37 -0.59 3.04 2.76 -0.99 -1.07 115.15 119.37 2fe3 h HIS 25 Ca 0.24 0.01 -0.07 0.00 -2.20 0.00 0.00 60.37 58.36 2fe3 h HIS 25 Cb 0.04 -0.11 -0.03 0.00 1.55 0.00 0.00 27.41 28.86 2fe3 h HIS 25 CO -0.06 0.21 0.11 0.00 -1.30 0.00 0.00 177.93 176.88 2fe3 h ALA 26 N 1.18 1.08 -0.36 5.26 0.00 -0.82 -0.88 119.26 124.72 2fe3 h ALA 26 Ca 0.15 -0.24 -0.09 0.00 0.00 0.00 0.00 54.91 54.74 2fe3 h ALA 26 Cb 0.04 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.59 2fe3 h ALA 26 CO -0.09 0.60 -0.12 0.82 0.00 0.00 0.00 179.25 180.46 2fe3 h ILE 27 N 0.89 1.28 -0.57 0.00 2.04 -0.88 -1.18 117.51 119.09 2fe3 h ILE 27 Ca 0.19 -1.21 -0.02 0.00 1.00 0.00 0.00 64.86 64.82 2fe3 h ILE 27 Cb 0.37 1.31 -0.03 0.00 -0.74 0.00 0.00 36.82 37.74 2fe3 h ILE 27 CO 0.01 0.40 0.27 -0.07 0.00 0.00 0.00 178.15 178.76 2fe3 h LEU 28 N 0.51 0.75 -0.39 1.44 3.38 -0.93 -1.16 115.31 118.91 2fe3 h LEU 28 Ca 0.09 -0.13 0.04 0.00 0.09 0.00 0.00 57.88 57.97 2fe3 h LEU 28 Cb 0.64 -0.19 -0.04 0.00 0.09 0.00 0.00 40.66 41.16 2fe3 h LEU 28 CO 0.04 0.67 0.16 -0.08 0.09 0.00 0.00 178.44 179.32 2fe3 h GLU 29 N 0.78 0.32 -0.24 1.13 4.81 -1.07 0.10 114.58 120.42 2fe3 h GLU 29 Ca 0.20 -0.02 0.05 0.00 -0.13 0.00 0.00 59.36 59.45 2fe3 h GLU 29 Cb 0.12 -0.07 -0.04 0.00 0.63 0.00 0.00 28.75 29.38 2fe3 h GLU 29 CO -0.02 0.21 -0.04 -0.92 -0.73 0.00 0.00 179.01 177.51 2fe3 h TYR 30 N 0.33 -0.09 -0.79 0.92 3.20 -0.88 -2.12 116.97 117.55 2fe3 h TYR 30 Ca 0.17 0.02 -0.04 0.00 3.14 0.00 0.00 58.73 62.03 2fe3 h TYR 30 Cb 0.13 0.08 -0.04 0.00 1.54 0.00 0.00 36.73 38.44 2fe3 h TYR 30 CO -0.13 -0.08 0.34 -0.07 -1.64 0.00 0.00 178.16 176.58 2fe3 h LEU 31 N 0.02 1.06 -0.83 2.82 3.38 -0.72 -1.46 115.31 119.58 2fe3 h LEU 31 Ca 0.11 -0.16 -0.11 0.00 0.09 0.00 0.00 57.88 57.82 2fe3 h LEU 31 Cb 0.17 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 40.63 2fe3 h LEU 31 CO -0.23 0.92 -0.28 0.58 0.09 0.00 0.00 178.44 179.53 2fe3 h VAL 32 N 1.13 1.27 0.00 1.22 2.07 -0.61 -3.18 116.25 118.15 2fe3 h VAL 32 Ca 0.27 -1.35 0.00 0.00 0.82 0.00 0.00 66.70 66.44 2fe3 h VAL 32 Cb 0.17 1.36 0.00 0.00 -1.52 0.00 0.00 31.29 31.31 2fe3 h VAL 32 CO -0.03 0.43 -0.61 0.78 0.02 0.00 0.00 177.57 178.17 2fe3 h ASN 33 N 0.48 0.00 -3.32 0.57 -0.26 -1.21 -3.46 115.58 108.37 2fe3 h ASN 33 Ca 0.06 -0.09 -0.56 0.00 -0.56 0.00 0.00 56.30 55.15 2fe3 h ASN 33 Cb 0.73 0.00 -0.05 0.00 -1.06 0.00 0.00 38.32 37.94 2fe3 h ASN 33 CO 0.06 0.04 0.02 -0.55 -1.06 0.00 0.00 177.43 175.94 2fe3 s SER 34 N -4.96 7.02 0.06 5.81 0.15 -0.57 -4.98 113.70 116.24 2fe3 s SER 34 Ca 0.04 1.22 -0.05 0.00 0.70 0.00 0.00 55.95 57.86 2fe3 s SER 34 Cb 0.11 -2.38 -0.29 0.00 -1.71 0.00 0.00 66.02 61.74 2fe3 s SER 34 CO 0.73 0.10 1.10 0.00 1.20 0.00 0.00 173.24 176.37 2fe3 h MET 35 N 5.56 0.29 -7.44 5.44 -0.00 -1.89 -3.47 114.93 113.42 2fe3 h MET 35 Ca -0.45 -0.50 -0.49 0.00 -0.00 0.00 0.00 59.70 58.26 2fe3 h MET 35 Cb 1.20 0.19 0.10 0.00 -0.00 0.00 0.00 31.60 33.09 2fe3 h MET 35 CO 0.69 1.23 0.36 0.00 -0.00 0.00 0.00 176.91 179.19 2fe3 s ALA 36 N -2.65 2.39 -0.60 -3.00 0.00 -1.26 -5.01 121.76 111.63 2fe3 s ALA 36 Ca -0.05 -0.28 -0.18 0.00 0.00 0.00 0.00 51.96 51.45 2fe3 s ALA 36 Cb 0.07 -3.08 0.11 0.00 0.00 0.00 0.00 23.12 20.22 2fe3 s ALA 36 CO 0.89 -1.63 0.68 -1.01 0.00 0.00 0.00 175.76 174.69 2fe3 s HIS 37 N -3.23 3.06 0.63 0.00 0.09 -1.26 -4.99 115.29 109.60 2fe3 s HIS 37 Ca 0.60 -1.06 -0.12 0.00 -0.00 0.00 0.00 55.06 54.49 2fe3 s HIS 37 Cb -0.13 -3.98 -0.03 0.00 -0.00 0.00 0.00 32.58 28.44 2fe3 s HIS 37 CO 0.53 -1.24 1.04 -1.25 -0.00 0.00 0.00 174.74 173.82 2fe3 s PRO 38 N 2.42 3.39 0.66 8.40 0.04 -1.23 -4.24 135.00 144.44 2fe3 s PRO 38 Ca 0.10 0.88 -0.06 0.00 0.04 0.00 0.00 61.00 61.96 2fe3 s PRO 38 Cb -0.25 -2.05 0.04 0.00 0.04 0.00 0.00 34.50 32.28 2fe3 s PRO 38 CO 0.05 -0.73 0.96 0.95 0.04 0.00 0.00 177.00 178.27 2fe3 s THR 39 N -3.02 2.75 0.25 1.26 -4.23 -1.26 -1.23 115.64 110.16 2fe3 s THR 39 Ca 0.57 -0.21 -0.06 0.00 -1.18 0.00 0.00 61.69 60.82 2fe3 s THR 39 Cb -0.12 -3.15 0.24 0.00 1.34 0.00 0.00 72.50 70.81 2fe3 s THR 39 CO 0.50 -0.15 1.90 0.00 -0.54 0.00 0.00 174.62 176.33 2fe3 h ALA 40 N -0.42 1.24 -0.78 3.99 0.00 -1.97 -2.18 119.26 119.14 2fe3 h ALA 40 Ca -0.45 -0.05 0.04 0.00 0.00 0.00 0.00 54.91 54.45 2fe3 h ALA 40 Cb 1.30 -0.34 -0.05 0.00 0.00 0.00 0.00 17.79 18.69 2fe3 h ALA 40 CO 0.60 0.51 0.49 -0.44 0.00 0.00 0.00 179.25 180.41 2fe3 h ASP 41 N 1.21 0.80 -0.52 0.00 5.19 -1.94 0.09 116.42 121.25 2fe3 h ASP 41 Ca 0.37 0.00 0.03 0.00 -0.62 0.00 0.00 57.03 56.81 2fe3 h ASP 41 Cb -0.03 -0.17 -0.04 0.00 0.18 0.00 0.00 39.33 39.26 2fe3 h ASP 41 CO -0.11 0.55 0.30 0.44 -3.12 0.00 0.00 179.24 177.29 2fe3 h ASP 42 N 0.95 0.46 -0.02 6.45 3.32 -1.79 0.23 116.42 126.01 2fe3 h ASP 42 Ca 0.31 0.01 -0.00 0.00 0.02 0.00 0.00 57.03 57.38 2fe3 h ASP 42 Cb 0.03 -0.08 -0.00 0.00 0.22 0.00 0.00 39.33 39.50 2fe3 h ASP 42 CO -0.12 0.32 0.00 0.40 -1.72 0.00 0.00 179.24 178.12 2fe3 h ILE 43 N 0.58 1.24 -0.27 0.35 2.04 -1.05 -2.13 117.51 118.27 2fe3 h ILE 43 Ca 0.22 -0.72 0.06 0.00 1.00 0.00 0.00 64.86 65.43 2fe3 h ILE 43 Cb 0.07 1.67 -0.07 0.00 -0.74 0.00 0.00 36.82 37.76 2fe3 h ILE 43 CO -0.12 0.19 -0.20 0.22 0.00 0.00 0.00 178.15 178.24 2fe3 h TYR 44 N -0.25 -0.52 -0.85 1.37 5.03 -0.74 -1.60 116.97 119.42 2fe3 h TYR 44 Ca 0.01 0.04 0.06 0.00 2.58 0.00 0.00 58.73 61.42 2fe3 h TYR 44 Cb 0.31 0.27 -0.06 0.00 1.55 0.00 0.00 36.73 38.80 2fe3 h TYR 44 CO 0.03 -0.28 0.52 0.87 -1.32 0.00 0.00 178.16 177.98 2fe3 h LYS 45 N -0.19 0.92 -0.14 1.82 1.57 -0.88 0.38 116.57 120.05 2fe3 h LYS 45 Ca 0.15 -0.06 -0.10 0.00 -1.87 0.00 0.00 60.65 58.77 2fe3 h LYS 45 Cb 0.41 -0.21 -0.01 0.00 0.08 0.00 0.00 32.23 32.50 2fe3 h LYS 45 CO -0.38 0.61 -0.35 0.00 -0.57 0.00 0.00 179.45 178.75 2fe3 h ALA 46 N 1.40 1.15 0.00 3.86 0.00 -0.86 -3.38 119.26 121.44 2fe3 h ALA 46 Ca 0.37 -0.38 -0.03 0.00 0.00 0.00 0.00 54.91 54.87 2fe3 h ALA 46 Cb 0.18 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 2fe3 h ALA 46 CO -0.18 0.56 -1.51 1.28 0.00 0.00 0.00 179.25 179.40 2fe3 n LEU 47 N -4.07 0.00 0.21 0.00 4.77 -0.65 -4.72 117.00 112.54 2fe3 n LEU 47 Ca -0.01 0.00 0.08 0.00 -0.03 0.00 0.00 56.01 56.05 2fe3 n LEU 47 Cb 0.44 0.04 0.62 0.00 -2.33 0.00 0.00 43.42 42.19 2fe3 n LEU 47 CO 0.41 0.04 1.09 1.05 -1.33 0.00 0.00 177.39 178.66 2fe3 h GLU 48 N 0.00 0.07 -0.11 3.23 -0.00 -1.11 -0.95 114.58 115.71 2fe3 h GLU 48 Ca -0.05 -0.00 0.03 0.00 -0.00 0.00 0.00 59.36 59.34 2fe3 h GLU 48 Cb 0.68 -0.02 -0.00 0.00 -0.00 0.00 0.00 28.75 29.41 2fe3 h GLU 48 CO 0.00 0.04 0.15 0.78 -0.00 0.00 0.00 179.01 179.99 2fe3 h GLY 49 N 0.07 0.00 -1.09 1.06 0.00 -1.84 -1.91 103.07 99.37 2fe3 h GLY 49 Ca 0.04 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.37 2fe3 h GLY 49 CO -0.01 0.00 -0.31 0.58 0.00 0.00 0.00 176.54 176.80 2fe3 n LYS 50 N -3.65 1.54 -3.71 4.80 2.85 -0.36 -4.84 118.16 114.80 2fe3 n LYS 50 Ca -0.00 -1.13 -0.30 0.00 -1.05 0.00 0.00 58.31 55.84 2fe3 n LYS 50 Cb 0.26 -1.39 -0.14 0.00 -0.65 0.00 0.00 35.03 33.10 2fe3 n LYS 50 CO 0.00 0.00 0.00 -0.06 -0.05 0.00 0.00 177.40 177.29 2fe3 s PHE 51 N -2.11 1.70 0.49 5.58 0.08 -0.72 -5.01 117.98 117.99 2fe3 s PHE 51 Ca 0.18 -1.89 0.19 0.00 0.12 0.00 0.00 56.93 55.53 2fe3 s PHE 51 Cb 0.16 -1.70 1.22 0.00 -0.57 0.00 0.00 43.02 42.14 2fe3 s PHE 51 CO 0.44 -0.85 2.01 -1.35 -0.10 0.00 0.00 175.22 175.37 2fe3 h PRO 52 N 7.69 0.17 -0.47 0.24 0.11 -1.89 -2.03 132.00 135.83 2fe3 h PRO 52 Ca -0.09 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 66.01 2fe3 h PRO 52 Cb 0.99 -0.04 0.00 0.00 0.11 0.00 0.00 31.00 32.06 2fe3 h PRO 52 CO 0.46 0.11 0.00 0.09 -0.21 0.00 0.00 178.00 178.45 2fe3 n ASN 53 N -4.44 2.98 -4.75 -2.05 3.02 -1.26 -4.92 115.26 103.84 2fe3 n ASN 53 Ca 0.08 -1.96 -0.40 0.00 -0.03 0.00 0.00 54.58 52.27 2fe3 n ASN 53 Cb 0.43 -0.31 -0.05 0.00 -0.61 0.00 0.00 39.78 39.24 2fe3 n ASN 53 CO 0.00 0.00 0.00 -0.32 -2.62 0.00 0.00 177.26 174.32 2fe3 s MET 54 N -1.38 4.75 0.28 3.52 -2.45 -0.76 -4.95 119.30 118.31 2fe3 s MET 54 Ca 0.38 1.57 0.02 0.00 -1.25 0.00 0.00 55.69 56.41 2fe3 s MET 54 Cb 0.20 -3.28 -0.05 0.00 1.25 0.00 0.00 34.83 32.95 2fe3 s MET 54 CO 0.28 0.34 0.10 -1.54 1.05 0.00 0.00 175.02 175.25 2fe3 s SER 55 N -0.72 1.46 0.37 1.11 1.04 -1.26 -4.99 113.70 110.71 2fe3 s SER 55 Ca 0.44 -1.43 0.05 0.00 0.48 0.00 0.00 55.95 55.49 2fe3 s SER 55 Cb -0.27 0.19 0.72 0.00 0.10 0.00 0.00 66.02 66.76 2fe3 s SER 55 CO 0.34 -0.75 2.01 0.58 0.98 0.00 0.00 173.24 176.39 2fe3 h VAL 56 N 2.29 1.11 -0.27 5.02 2.07 -1.97 -1.70 116.25 122.80 2fe3 h VAL 56 Ca -0.38 -0.26 0.01 0.00 0.82 0.00 0.00 66.70 66.90 2fe3 h VAL 56 Cb 1.25 0.29 -0.02 0.00 -1.52 0.00 0.00 31.29 31.29 2fe3 h VAL 56 CO 0.60 0.14 0.15 0.00 0.02 0.00 0.00 177.57 178.48 2fe3 h ALA 57 N 1.64 0.33 -0.87 1.67 0.00 -1.98 -0.51 119.26 119.54 2fe3 h ALA 57 Ca 0.23 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 55.12 2fe3 h ALA 57 Cb 0.01 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 17.69 2fe3 h ALA 57 CO -0.06 -0.23 0.48 1.15 0.00 0.00 0.00 179.25 180.59 2fe3 h THR 58 N 0.32 1.25 0.08 0.00 2.02 -1.80 0.13 112.91 114.91 2fe3 h THR 58 Ca 0.10 -0.62 -0.00 0.00 0.77 0.00 0.00 66.41 66.66 2fe3 h THR 58 Cb -0.00 0.07 0.00 0.00 -1.74 0.00 0.00 68.15 66.48 2fe3 h THR 58 CO -0.05 0.28 -0.04 0.58 0.37 0.00 0.00 175.52 176.67 2fe3 h VAL 59 N 1.21 1.00 -0.89 3.16 2.07 -0.92 -1.45 116.25 120.43 2fe3 h VAL 59 Ca 0.31 -0.27 0.03 0.00 0.82 0.00 0.00 66.70 67.59 2fe3 h VAL 59 Cb 0.02 1.18 -0.05 0.00 -1.52 0.00 0.00 31.29 30.92 2fe3 h VAL 59 CO -0.05 0.07 0.58 1.88 0.02 0.00 0.00 177.57 180.07 2fe3 h TYR 60 N -0.22 1.09 -0.81 1.57 0.99 -0.81 -0.55 116.97 118.23 2fe3 h TYR 60 Ca -0.01 0.03 -0.01 0.00 2.00 0.00 0.00 58.73 60.74 2fe3 h TYR 60 Cb 0.19 -0.36 -0.04 0.00 1.00 0.00 0.00 36.73 37.52 2fe3 h TYR 60 CO -0.03 0.63 0.48 -0.91 -0.00 0.00 0.00 178.16 178.33 2fe3 h ASN 61 N 1.13 0.97 -0.20 3.88 -0.26 -0.80 -0.78 115.58 119.52 2fe3 h ASN 61 Ca 0.35 -0.07 -0.17 0.00 -0.56 0.00 0.00 56.30 55.86 2fe3 h ASN 61 Cb -0.01 -0.25 -0.00 0.00 -1.06 0.00 0.00 38.32 37.00 2fe3 h ASN 61 CO -0.11 0.76 -0.48 0.78 -1.06 0.00 0.00 177.43 177.31 2fe3 h ASN 62 N 1.11 0.84 -0.41 5.81 -0.26 -0.86 -2.44 115.58 119.37 2fe3 h ASN 62 Ca 0.29 -0.42 -0.03 0.00 -0.56 0.00 0.00 56.30 55.58 2fe3 h ASN 62 Cb -0.03 -0.24 -0.02 0.00 -1.06 0.00 0.00 38.32 36.97 2fe3 h ASN 62 CO -0.05 1.18 0.18 -0.07 -1.06 0.00 0.00 177.43 177.61 2fe3 h LEU 63 N 0.61 0.59 -0.32 1.61 3.38 -0.65 0.21 115.31 120.74 2fe3 h LEU 63 Ca 0.03 -0.07 -0.03 0.00 0.09 0.00 0.00 57.88 57.90 2fe3 h LEU 63 Cb 1.06 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 41.64 2fe3 h LEU 63 CO 0.10 0.54 0.08 -0.09 0.09 0.00 0.00 178.44 179.17 2fe3 h ARG 64 N 0.65 0.50 -0.44 1.13 2.43 -0.99 0.36 114.38 118.01 2fe3 h ARG 64 Ca 0.16 -0.12 0.04 0.00 -0.81 0.00 0.00 59.98 59.25 2fe3 h ARG 64 Cb 0.14 -0.07 -0.04 0.00 -0.42 0.00 0.00 29.97 29.58 2fe3 h ARG 64 CO -0.01 0.56 0.21 0.28 -1.51 0.00 0.00 179.97 179.49 2fe3 h VAL 65 N 0.35 0.94 -0.70 0.20 2.07 -0.93 -0.09 116.25 118.08 2fe3 h VAL 65 Ca 0.10 -0.14 0.01 0.00 0.82 0.00 0.00 66.70 67.48 2fe3 h VAL 65 Cb 0.28 0.49 -0.03 0.00 -1.52 0.00 0.00 31.29 30.50 2fe3 h VAL 65 CO -0.00 0.08 0.46 -0.26 0.02 0.00 0.00 177.57 177.87 2fe3 h PHE 66 N 0.42 0.88 -0.72 1.57 0.04 -0.74 -1.67 116.94 116.73 2fe3 h PHE 66 Ca 0.20 0.02 0.01 0.00 2.80 0.00 0.00 57.97 60.99 2fe3 h PHE 66 Cb 0.12 -0.30 -0.04 0.00 2.20 0.00 0.00 35.95 37.94 2fe3 h PHE 66 CO -0.11 0.56 0.47 -0.09 -0.60 0.00 0.00 178.31 178.53 2fe3 h ARG 67 N 0.95 0.95 0.00 1.51 2.43 -0.45 -0.44 114.38 119.33 2fe3 h ARG 67 Ca 0.26 -0.06 -0.01 0.00 -0.81 0.00 0.00 59.98 59.35 2fe3 h ARG 67 Cb -0.11 -0.21 -0.00 0.00 -0.42 0.00 0.00 29.97 29.23 2fe3 h ARG 67 CO -0.06 0.64 -0.07 0.93 -1.51 0.00 0.00 179.97 179.90 2fe3 h GLU 68 N 0.97 0.00 -0.08 0.20 5.08 -0.67 -1.93 114.58 118.15 2fe3 h GLU 68 Ca 0.26 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.62 2fe3 h GLU 68 Cb -0.10 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.15 2fe3 h GLU 68 CO -0.06 0.07 0.00 0.43 -1.00 0.00 0.00 179.01 178.45 2fe3 n SER 69 N -3.35 1.83 -0.19 1.42 7.64 -0.66 -4.96 113.62 115.35 2fe3 n SER 69 Ca -0.01 -1.64 -0.02 0.00 1.01 0.00 0.00 58.87 58.20 2fe3 n SER 69 Cb 0.23 -0.04 -0.01 0.00 -1.01 0.00 0.00 64.21 63.38 2fe3 n SER 69 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2fe3 n GLY 70 N 1.20 0.58 0.04 0.23 0.00 -0.73 -4.93 105.19 101.59 2fe3 n GLY 70 Ca 0.18 -0.62 0.11 0.00 0.00 0.00 0.00 46.02 45.69 2fe3 n GLY 70 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 2fe3 n LEU 71 N -0.27 0.38 -3.94 0.99 4.77 -0.25 -4.74 117.00 113.94 2fe3 n LEU 71 Ca -0.02 0.07 -0.13 0.00 -0.03 0.00 0.00 56.01 55.90 2fe3 n LEU 71 Cb 0.11 -0.03 -0.13 0.00 -2.33 0.00 0.00 43.42 41.03 2fe3 n LEU 71 CO 0.04 -0.04 -0.38 -0.69 -1.33 0.00 0.00 177.39 174.99 2fe3 s VAL 72 N -3.41 0.22 -0.06 4.08 1.01 -1.22 -0.86 120.40 120.16 2fe3 s VAL 72 Ca -0.03 -0.36 0.03 0.00 0.00 0.00 0.00 61.98 61.62 2fe3 s VAL 72 Cb 0.13 -0.24 -0.03 0.00 0.00 0.00 0.00 36.38 36.24 2fe3 s VAL 72 CO 0.86 -0.09 -0.12 -0.54 0.00 0.00 0.00 175.10 175.21 2fe3 s LYS 73 N -0.48 2.62 -0.25 2.72 -0.14 0.07 -4.20 119.74 120.08 2fe3 s LYS 73 Ca -0.03 -0.66 -0.16 0.00 -1.36 0.00 0.00 55.97 53.76 2fe3 s LYS 73 Cb -0.04 -2.45 -0.03 0.00 -1.68 0.00 0.00 37.83 33.63 2fe3 s LYS 73 CO -0.00 0.61 0.44 -2.00 -0.76 0.00 0.00 175.35 173.64 2fe3 s GLU 74 N -0.68 4.07 -0.25 1.68 2.12 -1.26 -0.98 118.70 123.39 2fe3 s GLU 74 Ca 0.10 0.20 -0.11 0.00 0.36 0.00 0.00 54.97 55.52 2fe3 s GLU 74 Cb -0.11 -3.63 -0.05 0.00 0.26 0.00 0.00 34.13 30.60 2fe3 s GLU 74 CO 0.01 -0.26 0.17 -0.51 -0.54 0.00 0.00 175.26 174.13 2fe3 s LEU 75 N 2.01 4.08 0.06 2.70 1.43 0.11 -4.96 118.68 124.12 2fe3 s LEU 75 Ca 0.18 0.07 0.06 0.00 -1.03 0.00 0.00 54.13 53.42 2fe3 s LEU 75 Cb -0.16 -2.11 -0.04 0.00 0.03 0.00 0.00 46.19 43.92 2fe3 s LEU 75 CO 0.09 0.03 -0.13 0.42 0.23 0.00 0.00 176.35 176.99 2fe3 s THR 76 N 1.26 3.16 -0.17 5.49 -4.23 -1.26 -0.70 115.64 119.19 2fe3 s THR 76 Ca 0.07 -1.15 -0.08 0.00 -1.18 0.00 0.00 61.69 59.35 2fe3 s THR 76 Cb -0.14 -2.40 0.06 0.00 1.34 0.00 0.00 72.50 71.36 2fe3 s THR 76 CO 0.06 0.26 0.39 -0.47 -0.54 0.00 0.00 174.62 174.32 2fe3 s TYR 77 N -1.05 -0.61 0.00 3.99 5.04 -1.26 -5.04 117.35 118.41 2fe3 s TYR 77 Ca 0.18 1.28 0.00 0.00 -2.44 0.00 0.00 57.07 56.08 2fe3 s TYR 77 Cb -0.11 0.24 0.00 0.00 0.35 0.00 0.00 41.96 42.44 2fe3 s TYR 77 CO 0.09 -0.36 0.00 0.41 -1.34 0.00 0.00 175.55 174.35 2fe3 n GLY 78 N 4.54 2.58 1.35 8.97 0.00 -1.26 -0.65 105.19 120.71 2fe3 n GLY 78 Ca -0.20 0.07 0.08 0.00 0.00 0.00 0.00 46.02 45.97 2fe3 n GLY 78 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2fe3 n ASP 79 N 1.54 3.96 -4.87 1.61 8.00 -1.26 -4.96 116.55 120.57 2fe3 n ASP 79 Ca 0.00 -2.32 -0.30 0.00 0.71 0.00 0.00 54.79 52.88 2fe3 n ASP 79 Cb 0.00 -0.51 -0.03 0.00 -0.02 0.00 0.00 41.12 40.56 2fe3 n ASP 79 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2fe3 s ALA 80 N -1.71 3.29 0.63 2.24 0.00 0.17 -5.05 121.76 121.33 2fe3 s ALA 80 Ca 0.43 -0.15 -0.17 0.00 0.00 0.00 0.00 51.96 52.06 2fe3 s ALA 80 Cb 0.27 -2.79 -0.02 0.00 0.00 0.00 0.00 23.12 20.58 2fe3 s ALA 80 CO 0.22 -0.12 1.19 -1.12 0.00 0.00 0.00 175.76 175.93 2fe3 s SER 81 N -3.28 4.97 0.69 0.00 0.01 -1.26 -4.58 113.70 110.26 2fe3 s SER 81 Ca 0.53 2.33 -0.15 0.00 1.31 0.00 0.00 55.95 59.96 2fe3 s SER 81 Cb -0.10 -2.59 0.02 0.00 0.21 0.00 0.00 66.02 63.56 2fe3 s SER 81 CO 0.34 -1.73 1.16 -0.44 0.41 0.00 0.00 173.24 172.97 2fe3 s SER 82 N -1.82 4.67 0.30 2.44 0.01 -1.26 -4.77 113.70 113.27 2fe3 s SER 82 Ca 0.75 2.18 0.11 0.00 1.31 0.00 0.00 55.95 60.30 2fe3 s SER 82 Cb -0.29 -2.57 -0.05 0.00 0.21 0.00 0.00 66.02 63.32 2fe3 s SER 82 CO 0.37 -1.94 -0.13 -0.13 0.41 0.00 0.00 173.24 171.82 2fe3 s ARG 83 N -3.98 1.82 -0.07 12.44 0.52 0.12 -4.34 118.95 125.45 2fe3 s ARG 83 Ca 0.71 -1.79 0.01 0.00 -0.52 0.00 0.00 55.73 54.14 2fe3 s ARG 83 Cb -0.25 -1.80 0.02 0.00 0.52 0.00 0.00 34.95 33.44 2fe3 s ARG 83 CO 0.43 0.26 -0.07 -0.06 0.02 0.00 0.00 175.30 175.87 2fe3 s PHE 84 N -2.52 1.14 -0.23 -0.53 0.40 -0.37 0.08 117.98 115.95 2fe3 s PHE 84 Ca 0.31 -0.43 -0.04 0.00 -0.60 0.00 0.00 56.93 56.18 2fe3 s PHE 84 Cb -0.02 -0.93 -0.01 0.00 0.51 0.00 0.00 43.02 42.57 2fe3 s PHE 84 CO 0.16 -0.30 -0.03 0.34 0.70 0.00 0.00 175.22 176.10 2fe3 s ASP 85 N 1.08 4.41 0.23 1.36 2.15 -0.16 -3.54 116.67 122.21 2fe3 s ASP 85 Ca -0.08 -0.44 -0.30 0.00 0.43 0.00 0.00 52.55 52.17 2fe3 s ASP 85 Cb -0.14 -1.76 -0.09 0.00 -0.30 0.00 0.00 42.92 40.63 2fe3 s ASP 85 CO -0.01 -0.04 1.26 0.12 -0.17 0.00 0.00 175.17 176.33 2fe3 s PHE 86 N 1.48 3.29 -0.25 -5.34 5.36 -1.26 -0.75 117.98 120.50 2fe3 s PHE 86 Ca 0.05 1.35 -0.12 0.00 -0.96 0.00 0.00 56.93 57.25 2fe3 s PHE 86 Cb -0.15 -3.54 -0.05 0.00 -0.34 0.00 0.00 43.02 38.94 2fe3 s PHE 86 CO -0.03 -1.59 0.23 0.08 -1.46 0.00 0.00 175.22 172.45 2fe3 s VAL 87 N -0.28 5.30 -0.15 3.12 1.01 -0.04 -4.91 120.40 124.43 2fe3 s VAL 87 Ca 0.53 0.29 -0.10 0.00 0.00 0.00 0.00 61.98 62.71 2fe3 s VAL 87 Cb -0.36 -3.57 -0.05 0.00 0.00 0.00 0.00 36.38 32.41 2fe3 s VAL 87 CO 0.41 0.27 0.18 -0.89 0.00 0.00 0.00 175.10 175.07 2fe3 s THR 88 N 1.49 5.41 0.41 3.92 2.01 -1.26 -4.90 115.64 122.71 2fe3 s THR 88 Ca 0.10 0.29 -0.26 0.00 0.31 0.00 0.00 61.69 62.13 2fe3 s THR 88 Cb -0.15 -3.49 -0.09 0.00 0.01 0.00 0.00 72.50 68.79 2fe3 s THR 88 CO 0.08 0.50 1.37 -0.44 -0.69 0.00 0.00 174.62 175.44 2fe3 s SER 89 N -0.18 6.21 0.52 3.53 0.01 -1.26 -4.73 113.70 117.79 2fe3 s SER 89 Ca 0.13 2.79 -0.06 0.00 1.31 0.00 0.00 55.95 60.12 2fe3 s SER 89 Cb -0.12 -2.65 -0.02 0.00 0.21 0.00 0.00 66.02 63.44 2fe3 s SER 89 CO 0.02 -0.93 0.83 -1.81 0.41 0.00 0.00 173.24 171.76 2fe3 s ASP 90 N -0.57 6.07 -0.00 2.44 1.01 -1.26 -4.63 116.67 119.73 2fe3 s ASP 90 Ca 0.57 0.90 0.01 0.00 0.71 0.00 0.00 52.55 54.74 2fe3 s ASP 90 Cb -0.41 -2.11 -0.00 0.00 1.01 0.00 0.00 42.92 41.41 2fe3 s ASP 90 CO 0.53 -0.73 -0.03 -1.00 0.21 0.00 0.00 175.17 174.15 2fe3 s HIS 91 N -2.84 0.25 -0.07 4.23 3.76 -0.76 -5.00 115.29 114.86 2fe3 s HIS 91 Ca 0.50 -0.05 0.01 0.00 -0.15 0.00 0.00 55.06 55.37 2fe3 s HIS 91 Cb -0.10 -0.17 0.02 0.00 1.11 0.00 0.00 32.58 33.44 2fe3 s HIS 91 CO 0.46 -0.01 -0.09 0.71 -0.85 0.00 0.00 174.74 174.96 2fe3 s TYR 92 N -0.04 1.28 -0.01 1.40 2.02 -1.26 -1.02 117.35 119.72 2fe3 s TYR 92 Ca 0.01 -0.51 0.02 0.00 -0.37 0.00 0.00 57.07 56.22 2fe3 s TYR 92 Cb -0.01 -1.02 -0.00 0.00 -0.40 0.00 0.00 41.96 40.53 2fe3 s TYR 92 CO -0.00 -0.33 -0.06 -1.01 -1.57 0.00 0.00 175.55 172.58 2fe3 s HIS 93 N 1.05 0.60 -0.16 2.71 3.76 -0.19 -1.79 115.29 121.27 2fe3 s HIS 93 Ca -0.08 -0.12 -0.07 0.00 -0.15 0.00 0.00 55.06 54.65 2fe3 s HIS 93 Cb -0.14 -0.40 -0.04 0.00 1.11 0.00 0.00 32.58 33.10 2fe3 s HIS 93 CO -0.01 -0.03 0.06 0.00 -0.85 0.00 0.00 174.74 173.92 2fe3 s ALA 94 N -0.06 3.46 -0.14 -1.40 0.00 0.10 -0.26 121.76 123.47 2fe3 s ALA 94 Ca 0.01 -0.74 0.00 0.00 0.00 0.00 0.00 51.96 51.24 2fe3 s ALA 94 Cb -0.04 -1.87 0.02 0.00 0.00 0.00 0.00 23.12 21.23 2fe3 s ALA 94 CO -0.00 0.29 -0.14 0.42 0.00 0.00 0.00 175.76 176.33 2fe3 s ILE 95 N 0.03 1.51 -0.18 0.00 1.01 0.61 -0.50 121.20 123.68 2fe3 s ILE 95 Ca 0.06 -0.60 -0.29 0.00 0.00 0.00 0.00 60.65 59.82 2fe3 s ILE 95 Cb -0.12 -1.42 0.00 0.00 0.01 0.00 0.00 42.46 40.93 2fe3 s ILE 95 CO 0.01 0.45 1.04 0.00 0.00 0.00 0.00 174.94 176.43 2fe3 h GLU 97 N 7.35 0.00 0.05 0.00 5.08 -1.02 -0.04 114.58 125.99 2fe3 h GLU 97 Ca -0.24 0.00 -0.38 0.00 -1.00 0.00 0.00 59.36 57.74 2fe3 h GLU 97 Cb 1.09 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 30.30 2fe3 h GLU 97 CO 0.93 0.00 -2.24 0.09 -1.00 0.00 0.00 179.01 176.79 2fe3 n ASN 98 N -2.58 2.03 -0.01 1.42 4.13 -1.26 -4.65 115.26 114.34 2fe3 n ASN 98 Ca 0.02 0.05 0.01 0.00 1.68 0.00 0.00 54.58 56.34 2fe3 n ASN 98 Cb 0.30 -0.64 -0.01 0.00 -1.54 0.00 0.00 39.78 37.89 2fe3 n ASN 98 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 2fe3 n GLY 100 N 1.02 0.72 3.73 0.00 0.00 -0.03 -5.02 105.19 105.61 2fe3 n GLY 100 Ca 0.01 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 2fe3 n GLY 100 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 2fe3 n LYS 101 N -2.53 2.59 -5.02 1.61 4.81 -1.26 -4.64 118.16 113.72 2fe3 n LYS 101 Ca 0.00 0.92 -0.32 0.00 -0.87 0.00 0.00 58.31 58.04 2fe3 n LYS 101 Cb 0.00 -2.68 -0.16 0.00 0.02 0.00 0.00 35.03 32.21 2fe3 n LYS 101 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 2fe3 s ILE 102 N -0.05 2.52 -0.12 3.15 1.01 -1.26 -0.40 121.20 126.04 2fe3 s ILE 102 Ca 0.64 -0.86 0.02 0.00 0.00 0.00 0.00 60.65 60.45 2fe3 s ILE 102 Cb -0.52 -2.01 0.01 0.00 0.01 0.00 0.00 42.46 39.96 2fe3 s ILE 102 CO 0.49 0.54 -0.17 -0.69 0.00 0.00 0.00 174.94 175.11 2fe3 s VAL 103 N 0.32 1.69 0.30 2.92 1.01 0.34 -4.97 120.40 122.02 2fe3 s VAL 103 Ca -0.15 -0.75 -0.27 0.00 0.00 0.00 0.00 61.98 60.81 2fe3 s VAL 103 Cb -0.17 -1.53 -0.09 0.00 0.00 0.00 0.00 36.38 34.58 2fe3 s VAL 103 CO 0.07 0.48 0.98 -1.81 0.00 0.00 0.00 175.10 174.82 2fe3 s ASP 104 N 0.99 7.35 0.22 3.32 1.01 -1.26 0.01 116.67 128.30 2fe3 s ASP 104 Ca -0.05 1.95 -0.00 0.00 0.71 0.00 0.00 52.55 55.15 2fe3 s ASP 104 Cb -0.15 -2.60 -0.04 0.00 1.01 0.00 0.00 42.92 41.14 2fe3 s ASP 104 CO -0.03 -0.06 0.12 0.72 0.21 0.00 0.00 175.17 176.13 2fe3 s PHE 105 N -1.44 1.26 -0.09 4.23 -0.12 -0.74 -4.92 117.98 116.16 2fe3 s PHE 105 Ca 0.48 -1.32 -0.02 0.00 -0.05 0.00 0.00 56.93 56.02 2fe3 s PHE 105 Cb -0.23 -0.65 -0.03 0.00 -0.63 0.00 0.00 43.02 41.48 2fe3 s PHE 105 CO 0.29 -0.55 -0.00 -1.58 -0.05 0.00 0.00 175.22 173.32 2fe3 s HIS 106 N -4.04 3.14 -0.02 3.49 5.65 -1.26 -4.19 115.29 118.06 2fe3 s HIS 106 Ca 0.38 0.15 -0.01 0.00 0.25 0.00 0.00 55.06 55.83 2fe3 s HIS 106 Cb 0.07 -1.80 0.00 0.00 -1.18 0.00 0.00 32.58 29.68 2fe3 s HIS 106 CO 0.12 0.42 0.04 -0.47 -0.65 0.00 0.00 174.74 174.20 2fe3 s TYR 107 N -0.77 -0.04 -0.66 3.88 5.04 -1.26 -5.06 117.35 118.48 2fe3 s TYR 107 Ca 0.12 0.11 -0.06 0.00 -2.44 0.00 0.00 57.07 54.79 2fe3 s TYR 107 Cb -0.11 0.01 -0.14 0.00 0.35 0.00 0.00 41.96 42.06 2fe3 s TYR 107 CO 0.02 -0.02 2.80 -0.35 -1.34 0.00 0.00 175.55 176.66 2fe3 n PRO 108 N 3.09 2.30 0.00 4.97 -0.04 -1.26 -4.89 135.00 139.16 2fe3 n PRO 108 Ca -0.13 -1.34 0.00 0.00 -0.04 0.00 0.00 63.50 62.00 2fe3 n PRO 108 Cb 0.59 -2.27 0.00 0.00 -0.04 0.00 0.00 33.50 31.78 2fe3 n PRO 108 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 2fe3 n GLY 109 N 3.13 -0.53 2.57 0.55 0.00 -1.26 -4.82 105.19 104.83 2fe3 n GLY 109 Ca 0.49 -1.69 -0.19 0.00 0.00 0.00 0.00 46.02 44.63 2fe3 n GLY 109 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 2fe3 n LEU 110 N -1.31 2.97 -0.23 0.99 4.77 -1.26 -4.96 117.00 117.97 2fe3 n LEU 110 Ca 0.00 -4.67 0.02 0.00 -0.03 0.00 0.00 56.01 51.33 2fe3 n LEU 110 Cb 0.00 0.01 0.14 0.00 -2.33 0.00 0.00 43.42 41.24 2fe3 n LEU 110 CO 0.00 2.00 1.03 -2.24 -1.33 0.00 0.00 177.39 176.85 2fe3 h ASP 111 N 2.84 0.33 -0.40 -1.43 2.03 -1.99 -0.65 116.42 117.15 2fe3 h ASP 111 Ca 0.10 0.08 0.01 0.00 -0.73 0.00 0.00 57.03 56.49 2fe3 h ASP 111 Cb 0.98 0.03 -0.02 0.00 -0.83 0.00 0.00 39.33 39.49 2fe3 h ASP 111 CO 0.67 0.18 0.26 -0.08 -1.03 0.00 0.00 179.24 179.24 2fe3 h GLU 112 N 0.49 0.52 -0.30 4.15 4.81 -1.99 0.15 114.58 122.41 2fe3 h GLU 112 Ca 0.35 -0.03 -0.08 0.00 -0.13 0.00 0.00 59.36 59.47 2fe3 h GLU 112 Cb 0.43 -0.12 -0.01 0.00 0.63 0.00 0.00 28.75 29.69 2fe3 h GLU 112 CO -0.31 0.34 -0.11 0.28 -0.73 0.00 0.00 179.01 178.48 2fe3 h VAL 113 N 0.53 1.29 -0.48 0.32 2.07 -1.82 -1.96 116.25 116.21 2fe3 h VAL 113 Ca 0.15 -1.18 -0.01 0.00 0.82 0.00 0.00 66.70 66.49 2fe3 h VAL 113 Cb -0.05 1.43 -0.02 0.00 -1.52 0.00 0.00 31.29 31.13 2fe3 h VAL 113 CO -0.04 0.38 0.28 -0.33 0.02 0.00 0.00 177.57 177.87 2fe3 h GLU 114 N 0.36 0.65 -0.84 1.57 5.08 -0.83 0.16 114.58 120.73 2fe3 h GLU 114 Ca 0.07 -0.07 -0.03 0.00 -1.00 0.00 0.00 59.36 58.33 2fe3 h GLU 114 Cb 0.61 -0.13 -0.04 0.00 0.50 0.00 0.00 28.75 29.69 2fe3 h GLU 114 CO 0.04 0.49 0.40 1.96 -1.00 0.00 0.00 179.01 180.90 2fe3 h GLN 115 N 0.63 1.21 -0.23 2.33 4.20 -0.65 -0.29 115.11 122.31 2fe3 h GLN 115 Ca 0.17 -0.18 -0.14 0.00 0.06 0.00 0.00 58.65 58.56 2fe3 h GLN 115 Cb 0.02 -0.22 -0.00 0.00 0.30 0.00 0.00 27.48 27.58 2fe3 h GLN 115 CO -0.03 0.93 -0.39 1.25 -0.67 0.00 0.00 178.83 179.92 2fe3 h LEU 116 N 1.19 0.74 -0.67 1.46 5.85 -1.04 -2.72 115.31 120.13 2fe3 h LEU 116 Ca 0.29 -0.53 0.01 0.00 0.84 0.00 0.00 57.88 58.49 2fe3 h LEU 116 Cb 0.12 -0.21 -0.03 0.00 0.37 0.00 0.00 40.66 40.91 2fe3 h LEU 116 CO -0.04 1.13 0.44 0.00 -0.34 0.00 0.00 178.44 179.63 2fe3 h ALA 117 N 0.63 0.85 -0.52 1.25 0.00 -0.47 0.01 119.26 121.01 2fe3 h ALA 117 Ca 0.02 -0.04 0.08 0.00 0.00 0.00 0.00 54.91 54.96 2fe3 h ALA 117 Cb 0.98 -0.26 -0.06 0.00 0.00 0.00 0.00 17.79 18.45 2fe3 h ALA 117 CO 0.09 0.26 0.18 0.00 0.00 0.00 0.00 179.25 179.78 2fe3 h ALA 118 N 1.25 0.64 0.01 0.00 0.00 -1.04 -0.79 119.26 119.33 2fe3 h ALA 118 Ca 0.25 0.07 -0.00 0.00 0.00 0.00 0.00 54.91 55.23 2fe3 h ALA 118 Cb -0.09 0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.76 2fe3 h ALA 118 CO -0.06 -0.22 -0.00 1.25 0.00 0.00 0.00 179.25 180.21 2fe3 h HIS 119 N 0.35 -0.01 0.00 0.00 6.17 -1.05 0.22 115.15 120.84 2fe3 h HIS 119 Ca 0.26 -0.00 -0.12 0.00 0.71 0.00 0.00 60.37 61.22 2fe3 h HIS 119 Cb 0.29 0.00 -0.02 0.00 2.52 0.00 0.00 27.41 30.21 2fe3 h HIS 119 CO -0.17 0.17 -0.58 -0.39 0.71 0.00 0.00 177.93 177.67 2fe3 h VAL 120 N -0.18 1.14 0.00 5.26 -1.51 -0.86 -3.30 116.25 116.80 2fe3 h VAL 120 Ca -0.00 -2.19 0.00 0.00 -1.23 0.00 0.00 66.70 63.28 2fe3 h VAL 120 Cb 0.18 2.28 0.00 0.00 -2.13 0.00 0.00 31.29 31.62 2fe3 h VAL 120 CO 0.00 0.56 -1.73 0.35 -1.23 0.00 0.00 177.57 175.53 2fe3 n THR 121 N -3.46 0.00 -0.95 7.19 -2.24 -0.32 -4.99 114.28 109.50 2fe3 n THR 121 Ca 0.00 -0.38 0.00 0.00 -2.27 0.00 0.00 64.05 61.40 2fe3 n THR 121 Cb 0.67 0.20 0.00 0.00 -2.10 0.00 0.00 70.33 69.11 2fe3 n THR 121 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2fe3 n GLY 122 N 1.41 0.66 3.78 3.38 0.00 0.77 -5.03 105.19 110.15 2fe3 n GLY 122 Ca -0.02 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.66 2fe3 n GLY 122 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2fe3 s PHE 123 N -2.81 2.71 -0.25 1.61 0.40 -1.19 -4.99 117.98 113.46 2fe3 s PHE 123 Ca 0.00 1.55 -0.17 0.00 -0.60 0.00 0.00 56.93 57.71 2fe3 s PHE 123 Cb 0.00 -3.20 -0.03 0.00 0.51 0.00 0.00 43.02 40.30 2fe3 s PHE 123 CO 0.00 -1.51 0.46 0.15 0.70 0.00 0.00 175.22 175.01 2fe3 s LYS 124 N -3.68 4.08 -0.01 0.44 1.02 -1.26 -4.51 119.74 115.81 2fe3 s LYS 124 Ca 0.69 0.23 -0.22 0.00 0.02 0.00 0.00 55.97 56.69 2fe3 s LYS 124 Cb -0.21 -3.63 -0.05 0.00 -0.52 0.00 0.00 37.83 33.42 2fe3 s LYS 124 CO 0.33 -0.27 0.65 0.08 -0.92 0.00 0.00 175.35 175.22 2fe3 s VAL 125 N 2.04 4.92 -0.20 3.17 1.01 -1.26 -4.99 120.40 125.10 2fe3 s VAL 125 Ca 0.19 1.35 -0.16 0.00 0.00 0.00 0.00 61.98 63.36 2fe3 s VAL 125 Cb -0.16 -3.99 -0.07 0.00 0.00 0.00 0.00 36.38 32.16 2fe3 s VAL 125 CO 0.09 0.36 -0.31 -0.24 0.00 0.00 0.00 175.10 175.00 2fe3 n SER 126 N 3.03 1.93 -3.39 3.32 2.88 -1.26 -5.13 113.62 115.00 2fe3 n SER 126 Ca -0.05 0.37 -0.05 0.00 -1.33 0.00 0.00 58.87 57.81 2fe3 n SER 126 Cb 0.51 -0.78 0.01 0.00 -0.75 0.00 0.00 64.21 63.20 2fe3 n SER 126 CO 0.00 0.00 0.00 -1.38 -1.23 0.00 0.00 175.04 172.43 2fe3 s HIS 127 N -2.74 0.01 0.08 0.66 -3.43 -1.26 -4.68 115.29 103.93 2fe3 s HIS 127 Ca -0.29 -0.47 -0.06 0.00 -0.80 0.00 0.00 55.06 53.44 2fe3 s HIS 127 Cb 0.06 0.72 -0.02 0.00 -1.43 0.00 0.00 32.58 31.92 2fe3 s HIS 127 CO 0.42 -1.11 0.12 -3.38 -2.00 0.00 0.00 174.74 168.79 2fe3 s HIS 128 N -2.67 0.33 -0.09 0.38 -3.43 -1.26 -5.05 115.29 103.50 2fe3 s HIS 128 Ca 0.17 -0.79 0.01 0.00 -0.80 0.00 0.00 55.06 53.65 2fe3 s HIS 128 Cb -0.03 -0.19 0.02 0.00 -1.43 0.00 0.00 32.58 30.95 2fe3 s HIS 128 CO 0.06 -0.50 -0.10 0.50 -2.00 0.00 0.00 174.74 172.70 2fe3 s ARG 129 N -3.90 1.62 -0.16 -0.38 3.52 -1.26 -1.83 118.95 116.56 2fe3 s ARG 129 Ca 0.08 -0.34 -0.02 0.00 -0.13 0.00 0.00 55.73 55.31 2fe3 s ARG 129 Cb 0.06 -1.48 -0.02 0.00 -1.56 0.00 0.00 34.95 31.95 2fe3 s ARG 129 CO -0.09 -0.10 -0.09 -1.17 -0.81 0.00 0.00 175.30 173.04 2fe3 s LEU 130 N 1.12 2.89 -0.20 -0.88 2.96 -0.19 -4.98 118.68 119.39 2fe3 s LEU 130 Ca -0.06 -0.30 -0.02 0.00 -0.22 0.00 0.00 54.13 53.53 2fe3 s LEU 130 Cb -0.14 -1.68 0.00 0.00 0.50 0.00 0.00 46.19 44.86 2fe3 s LEU 130 CO -0.02 0.12 -0.10 -1.61 -1.32 0.00 0.00 176.35 173.42 2fe3 s GLU 131 N 0.64 3.24 -0.20 1.98 2.02 -1.26 -1.02 118.70 124.10 2fe3 s GLU 131 Ca -0.05 -0.70 -0.06 0.00 0.02 0.00 0.00 54.97 54.18 2fe3 s GLU 131 Cb -0.15 -2.84 -0.03 0.00 0.10 0.00 0.00 34.13 31.20 2fe3 s GLU 131 CO 0.03 -0.19 0.04 0.42 0.02 0.00 0.00 175.26 175.57 2fe3 s ILE 132 N 1.39 4.40 -0.09 -1.63 1.01 0.64 -4.99 121.20 121.93 2fe3 s ILE 132 Ca 0.05 -0.16 -0.04 0.00 0.00 0.00 0.00 60.65 60.50 2fe3 s ILE 132 Cb -0.14 -3.00 -0.04 0.00 0.01 0.00 0.00 42.46 39.30 2fe3 s ILE 132 CO -0.07 0.43 0.09 -0.31 0.00 0.00 0.00 174.94 175.08 2fe3 s TYR 133 N 0.81 3.41 -0.27 3.97 1.51 -1.26 -0.28 117.35 125.24 2fe3 s TYR 133 Ca 0.02 0.38 0.00 0.00 -1.01 0.00 0.00 57.07 56.46 2fe3 s TYR 133 Cb -0.14 -1.86 0.00 0.00 -0.11 0.00 0.00 41.96 39.85 2fe3 s TYR 133 CO 0.02 0.62 0.00 0.41 -1.11 0.00 0.00 175.55 175.50 2fe3 n GLY 134 N 1.92 -0.88 3.05 0.71 0.00 -0.78 -4.93 105.19 104.29 2fe3 n GLY 134 Ca -0.19 -0.17 -0.27 0.00 0.00 0.00 0.00 46.02 45.39 2fe3 n GLY 134 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2fe3 s VAL 135 N -4.00 1.39 0.91 1.61 1.01 -1.26 -0.33 120.40 119.72 2fe3 s VAL 135 Ca 0.00 -0.60 -0.11 0.00 0.00 0.00 0.00 61.98 61.27 2fe3 s VAL 135 Cb 0.00 -1.27 0.14 0.00 0.00 0.00 0.00 36.38 35.25 2fe3 s VAL 135 CO 0.00 0.42 1.09 0.00 0.00 0.00 0.00 175.10 176.61 2fe3 h GLN 137 N -1.65 1.08 -0.42 0.00 4.15 -2.00 -0.15 115.11 116.12 2fe3 h GLN 137 Ca -0.48 -0.07 -0.11 0.00 0.77 0.00 0.00 58.65 58.76 2fe3 h GLN 137 Cb 1.28 -0.24 -0.01 0.00 0.21 0.00 0.00 27.48 28.71 2fe3 h GLN 137 CO 0.51 0.72 -0.18 0.93 -1.93 0.00 0.00 178.83 178.88 2fe3 h GLU 138 N 1.11 0.86 -0.23 1.69 5.08 -2.00 -0.86 114.58 120.24 2fe3 h GLU 138 Ca 0.46 -0.37 -0.18 0.00 -1.00 0.00 0.00 59.36 58.27 2fe3 h GLU 138 Cb 0.28 -0.03 -0.00 0.00 0.50 0.00 0.00 28.75 29.50 2fe3 h GLU 138 CO -0.21 1.01 -0.59 0.00 -1.00 0.00 0.00 179.01 178.23 2fe3 h SER 140 N 0.56 0.95 -0.28 0.00 4.64 -0.90 -0.95 113.55 117.57 2fe3 h SER 140 Ca 0.00 -0.22 -0.00 0.00 -0.47 0.00 0.00 61.79 61.10 2fe3 h SER 140 Cb 1.18 -0.25 -0.01 0.00 -0.31 0.00 0.00 62.40 63.00 2fe3 h SER 140 CO 0.12 0.92 0.16 0.50 -0.87 0.00 0.00 176.83 177.66 2fe3 h LYS 141 N 0.93 0.38 -0.97 4.77 3.64 -1.03 -1.64 116.57 122.65 2fe3 h LYS 141 Ca 0.20 -0.04 0.05 0.00 -1.27 0.00 0.00 60.65 59.59 2fe3 h LYS 141 Cb 0.33 -0.08 -0.06 0.00 -0.41 0.00 0.00 32.23 32.01 2fe3 h LYS 141 CO -0.00 0.31 0.63 -0.22 -2.27 0.00 0.00 179.45 177.90 2fe3 h LYS 142 N 0.35 1.15 -0.19 1.90 3.64 -1.04 -2.75 116.57 119.62 2fe3 h LYS 142 Ca 0.10 -0.07 0.00 0.00 -1.27 0.00 0.00 60.65 59.41 2fe3 h LYS 142 Cb 0.04 -0.26 0.00 0.00 -0.41 0.00 0.00 32.23 31.60 2fe3 h LYS 142 CO -0.02 0.76 0.00 0.39 -2.27 0.00 0.00 179.45 178.31 2fe3 n GLU 143 N -4.50 2.04 -0.62 1.90 1.02 -0.38 -5.10 120.64 115.01 2fe3 n GLU 143 Ca 0.14 -1.55 0.00 0.00 -0.02 0.00 0.00 57.16 55.73 2fe3 n GLU 143 Cb 0.14 -1.45 0.00 0.00 -0.02 0.00 0.00 31.44 30.11 2fe3 n GLU 143 CO 0.00 0.00 0.00 -1.71 1.18 0.00 0.00 177.13 176.60