#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3heo s LEU 2 N 0.00 3.75 0.99 0.99 1.02 -1.26 -5.03 118.68 119.14 3heo s LEU 2 Ca 0.00 0.19 -0.12 0.00 0.02 0.00 0.00 54.13 54.22 3heo s LEU 2 Cb 0.00 -1.88 0.18 0.00 0.02 0.00 0.00 46.19 44.51 3heo s LEU 2 CO 0.00 0.36 1.08 -0.94 0.02 0.00 0.00 176.35 176.87 3heo s SER 3 N -0.77 2.63 0.49 2.29 1.04 -1.26 -4.83 113.70 113.28 3heo s SER 3 Ca 0.12 1.47 0.14 0.00 0.48 0.00 0.00 55.95 58.16 3heo s SER 3 Cb -0.12 -2.14 1.17 0.00 0.10 0.00 0.00 66.02 65.03 3heo s SER 3 CO 0.02 -3.17 2.11 0.44 0.98 0.00 0.00 173.24 173.62 3heo h ASP 4 N -1.91 0.13 0.78 7.02 5.19 -2.00 -1.23 116.42 124.39 3heo h ASP 4 Ca -0.53 -0.00 -0.25 0.00 -0.62 0.00 0.00 57.03 55.63 3heo h ASP 4 Cb 1.31 -0.03 -0.01 0.00 0.18 0.00 0.00 39.33 40.77 3heo h ASP 4 CO 0.53 0.09 -1.13 1.23 -3.12 0.00 0.00 179.24 176.85 3heo h GLY 5 N 0.16 0.18 0.92 2.75 0.00 -1.99 -2.29 103.07 102.80 3heo h GLY 5 Ca 0.07 -0.46 -0.05 0.00 0.00 0.00 0.00 47.33 46.88 3heo h GLY 5 CO -0.01 0.41 0.01 0.83 0.00 0.00 0.00 176.54 177.78 3heo h GLU 6 N 0.05 0.61 -0.61 4.80 5.08 -1.82 -1.63 114.58 121.07 3heo h GLU 6 Ca -0.08 -0.19 0.07 0.00 -1.00 0.00 0.00 59.36 58.16 3heo h GLU 6 Cb 1.87 -0.06 -0.06 0.00 0.50 0.00 0.00 28.75 31.00 3heo h GLU 6 CO 0.17 0.72 0.30 -1.49 -1.00 0.00 0.00 179.01 177.71 3heo h TRP 7 N 0.43 0.53 -0.51 4.33 -0.00 -1.23 -1.70 115.95 117.81 3heo h TRP 7 Ca 0.10 0.03 0.09 0.00 -0.00 0.00 0.00 58.89 59.10 3heo h TRP 7 Cb 0.44 -0.15 -0.07 0.00 -0.00 0.00 0.00 29.16 29.38 3heo h TRP 7 CO 0.03 0.22 0.12 1.96 -0.00 0.00 0.00 178.44 180.77 3heo h GLN 8 N 0.54 0.25 -0.58 0.49 1.08 -1.32 0.71 115.11 116.28 3heo h GLN 8 Ca 0.29 -0.02 -0.02 0.00 -1.45 0.00 0.00 58.65 57.45 3heo h GLN 8 Cb 0.25 -0.06 -0.03 0.00 -0.05 0.00 0.00 27.48 27.60 3heo h GLN 8 CO -0.22 0.17 0.26 1.96 -0.95 0.00 0.00 178.83 180.04 3heo h GLN 9 N 0.26 0.82 -0.15 1.46 4.20 -0.99 -0.51 115.11 120.20 3heo h GLN 9 Ca 0.26 -0.11 -0.03 0.00 0.06 0.00 0.00 58.65 58.83 3heo h GLN 9 Cb 0.34 -0.15 -0.01 0.00 0.30 0.00 0.00 27.48 27.96 3heo h GLN 9 CO -0.32 0.65 -0.01 0.28 -0.67 0.00 0.00 178.83 178.76 3heo h VAL 10 N 0.82 1.27 -0.10 -0.54 2.07 -0.93 -2.70 116.25 116.13 3heo h VAL 10 Ca 0.20 -0.89 -0.18 0.00 0.82 0.00 0.00 66.70 66.65 3heo h VAL 10 Cb 0.12 1.56 -0.01 0.00 -1.52 0.00 0.00 31.29 31.45 3heo h VAL 10 CO -0.02 0.26 -0.68 -0.07 0.02 0.00 0.00 177.57 177.08 3heo h LEU 11 N -0.00 0.50 0.76 2.57 3.38 -0.72 -1.50 115.31 120.30 3heo h LEU 11 Ca 0.04 -0.31 -0.03 0.00 0.09 0.00 0.00 57.88 57.67 3heo h LEU 11 Cb 0.41 -0.15 -0.00 0.00 0.09 0.00 0.00 40.66 41.01 3heo h LEU 11 CO 0.01 1.04 -0.47 -1.13 0.09 0.00 0.00 178.44 177.98 3heo h ASN 12 N 0.30 -1.18 -0.28 -0.43 -1.24 -1.14 -0.87 115.58 110.75 3heo h ASN 12 Ca -0.02 0.06 0.02 0.00 0.71 0.00 0.00 56.30 57.07 3heo h ASN 12 Cb 1.25 0.34 -0.01 0.00 0.73 0.00 0.00 38.32 40.62 3heo h ASN 12 CO 0.12 -0.71 0.19 1.62 -1.29 0.00 0.00 177.43 177.35 3heo h VAL 13 N -1.14 1.03 -0.00 2.57 3.04 -1.48 -1.71 116.25 118.56 3heo h VAL 13 Ca -0.10 -0.11 -0.07 0.00 -1.01 0.00 0.00 66.70 65.41 3heo h VAL 13 Cb 0.92 0.69 -0.01 0.00 -2.01 0.00 0.00 31.29 30.87 3heo h VAL 13 CO 0.10 0.06 -0.33 -0.25 -1.01 0.00 0.00 177.57 176.14 3heo h TRP 14 N 0.32 0.01 -0.92 3.17 2.91 -1.06 -2.30 115.95 118.08 3heo h TRP 14 Ca 0.11 -0.00 0.10 0.00 1.13 0.00 0.00 58.89 60.23 3heo h TRP 14 Cb 0.06 -0.00 -0.08 0.00 -0.51 0.00 0.00 29.16 28.63 3heo h TRP 14 CO -0.00 0.34 0.56 0.78 -1.03 0.00 0.00 178.44 179.09 3heo h GLY 15 N 1.00 1.45 1.77 2.65 0.00 -0.18 -1.94 103.07 107.81 3heo h GLY 15 Ca -0.00 -0.38 -0.00 0.00 0.00 0.00 0.00 47.33 46.94 3heo h GLY 15 CO 0.04 0.17 0.13 0.50 0.00 0.00 0.00 176.54 177.39 3heo h LYS 16 N 0.93 0.31 -0.14 4.80 1.79 -1.45 -2.57 116.57 120.24 3heo h LYS 16 Ca 0.44 -0.02 -0.10 0.00 -2.18 0.00 0.00 60.65 58.79 3heo h LYS 16 Cb 0.38 -0.07 -0.01 0.00 -1.58 0.00 0.00 32.23 30.95 3heo h LYS 16 CO -0.24 0.23 -0.35 0.28 -1.08 0.00 0.00 179.45 178.29 3heo h VAL 17 N 0.32 1.28 0.00 0.50 2.07 -1.36 -3.17 116.25 115.90 3heo h VAL 17 Ca 0.08 -1.38 -0.03 0.00 0.82 0.00 0.00 66.70 66.19 3heo h VAL 17 Cb 0.00 1.56 -0.00 0.00 -1.52 0.00 0.00 31.29 31.33 3heo h VAL 17 CO -0.01 0.42 -0.16 -0.33 0.02 0.00 0.00 177.57 177.51 3heo h GLU 18 N 0.25 0.00 0.00 1.57 4.39 -1.16 -0.50 114.58 119.14 3heo h GLU 18 Ca 0.03 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.73 3heo h GLU 18 Cb 0.73 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.38 3heo h GLU 18 CO 0.06 0.16 0.00 0.00 -1.16 0.00 0.00 179.01 178.06 3heo h ALA 19 N 1.84 1.00 -1.27 3.43 0.00 -1.62 -3.36 119.26 119.29 3heo h ALA 19 Ca -0.00 0.00 -0.24 0.00 0.00 0.00 0.00 54.91 54.66 3heo h ALA 19 Cb 0.28 0.00 -0.21 0.00 0.00 0.00 0.00 17.79 17.86 3heo h ALA 19 CO 0.02 0.00 -0.59 -3.47 0.00 0.00 0.00 179.25 175.21 3heo n ASP 20 N -2.65 -2.83 -0.31 0.00 2.03 -0.24 -5.00 116.55 107.55 3heo n ASP 20 Ca -0.00 -2.81 -0.04 0.00 0.52 0.00 0.00 54.79 52.46 3heo n ASP 20 Cb 0.15 1.27 0.08 0.00 -0.72 0.00 0.00 41.12 41.90 3heo n ASP 20 CO 0.00 0.00 0.00 0.40 -1.92 0.00 0.00 177.20 175.68 3heo h ILE 21 N 4.88 1.22 -0.18 5.18 1.08 -1.60 -2.78 117.51 125.32 3heo h ILE 21 Ca 0.10 -0.43 -0.04 0.00 -0.39 0.00 0.00 64.86 64.10 3heo h ILE 21 Cb 1.07 -0.01 -0.01 0.00 -3.07 0.00 0.00 36.82 34.81 3heo h ILE 21 CO 0.09 0.22 -0.06 0.00 -0.69 0.00 0.00 178.15 177.71 3heo h ALA 22 N 1.30 0.25 0.21 1.87 0.00 -1.90 0.02 119.26 121.00 3heo h ALA 22 Ca 0.31 -0.26 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 3heo h ALA 22 Cb -0.11 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.62 3heo h ALA 22 CO -0.06 0.04 -0.10 0.78 0.00 0.00 0.00 179.25 179.90 3heo h GLY 23 N 0.05 -0.30 0.14 0.00 0.00 -1.93 -0.84 103.07 100.19 3heo h GLY 23 Ca 0.04 0.11 0.12 0.00 0.00 0.00 0.00 47.33 47.60 3heo h GLY 23 CO 0.02 -0.11 0.12 0.45 0.00 0.00 0.00 176.54 177.02 3heo h HIS 24 N -0.29 0.19 -0.20 5.60 -0.00 -1.50 -1.83 115.15 117.12 3heo h HIS 24 Ca -0.03 0.04 0.01 0.00 -0.00 0.00 0.00 60.37 60.38 3heo h HIS 24 Cb 0.22 0.01 -0.01 0.00 -0.00 0.00 0.00 27.41 27.63 3heo h HIS 24 CO -0.06 -0.05 0.12 0.78 -0.00 0.00 0.00 177.93 178.72 3heo h GLY 25 N 0.25 0.28 0.87 2.45 0.00 -0.68 -0.14 103.07 106.09 3heo h GLY 25 Ca 0.32 -0.09 0.02 0.00 0.00 0.00 0.00 47.33 47.58 3heo h GLY 25 CO -0.42 0.09 0.11 1.46 0.00 0.00 0.00 176.54 177.77 3heo h GLN 26 N 0.25 0.22 -0.39 4.80 4.20 -1.05 -1.58 115.11 121.56 3heo h GLN 26 Ca 0.08 -0.01 -0.03 0.00 0.06 0.00 0.00 58.65 58.74 3heo h GLN 26 Cb -0.01 -0.05 -0.02 0.00 0.30 0.00 0.00 27.48 27.70 3heo h GLN 26 CO -0.03 0.15 0.11 0.93 -0.67 0.00 0.00 178.83 179.31 3heo h GLU 27 N 0.23 0.57 -0.04 1.46 5.08 -1.10 -0.49 114.58 120.29 3heo h GLU 27 Ca 0.10 -0.09 -0.01 0.00 -1.00 0.00 0.00 59.36 58.36 3heo h GLU 27 Cb 0.04 -0.10 -0.00 0.00 0.50 0.00 0.00 28.75 29.19 3heo h GLU 27 CO -0.08 0.52 -0.01 0.28 -1.00 0.00 0.00 179.01 178.72 3heo h VAL 28 N 0.56 1.30 -0.50 3.13 2.07 -0.82 -1.76 116.25 120.24 3heo h VAL 28 Ca 0.13 -0.91 -0.09 0.00 0.82 0.00 0.00 66.70 66.65 3heo h VAL 28 Cb 0.20 1.84 -0.02 0.00 -1.52 0.00 0.00 31.29 31.78 3heo h VAL 28 CO -0.01 0.24 -0.07 -0.07 0.02 0.00 0.00 177.57 177.69 3heo h LEU 29 N -0.29 0.87 -0.34 2.57 3.38 -1.18 -0.01 115.31 120.31 3heo h LEU 29 Ca 0.01 -0.25 -0.03 0.00 0.09 0.00 0.00 57.88 57.69 3heo h LEU 29 Cb 0.40 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 40.90 3heo h LEU 29 CO 0.00 0.97 0.08 0.40 0.09 0.00 0.00 178.44 179.98 3heo h ILE 30 N 0.80 1.22 -0.41 1.22 2.04 -1.12 0.40 117.51 121.68 3heo h ILE 30 Ca 0.14 -0.76 0.05 0.00 1.00 0.00 0.00 64.86 65.28 3heo h ILE 30 Cb 0.58 1.07 -0.04 0.00 -0.74 0.00 0.00 36.82 37.68 3heo h ILE 30 CO 0.04 0.26 0.16 -0.09 0.00 0.00 0.00 178.15 178.51 3heo h ARG 31 N 0.40 0.32 -0.01 2.37 9.65 -0.94 -0.90 114.38 125.28 3heo h ARG 31 Ca 0.11 -0.02 0.02 0.00 -1.10 0.00 0.00 59.98 58.99 3heo h ARG 31 Cb 0.31 -0.07 -0.03 0.00 -1.39 0.00 0.00 29.97 28.79 3heo h ARG 31 CO 0.00 0.21 -0.12 1.25 2.80 0.00 0.00 179.97 184.12 3heo h LEU 32 N 0.33 -0.35 -1.07 3.80 5.85 -0.71 0.66 115.31 123.82 3heo h LEU 32 Ca 0.19 0.05 -0.10 0.00 0.84 0.00 0.00 57.88 58.86 3heo h LEU 32 Cb 0.15 0.15 -0.01 0.00 0.37 0.00 0.00 40.66 41.32 3heo h LEU 32 CO -0.17 -0.17 -0.41 -0.26 -0.34 0.00 0.00 178.44 177.08 3heo h PHE 33 N -0.20 0.11 0.10 1.25 0.04 -0.84 0.29 116.94 117.69 3heo h PHE 33 Ca 0.05 -0.03 -0.15 0.00 2.80 0.00 0.00 57.97 60.64 3heo h PHE 33 Cb 0.26 -0.03 0.02 0.00 2.20 0.00 0.00 35.95 38.40 3heo h PHE 33 CO -0.18 0.50 -0.64 1.79 -0.60 0.00 0.00 178.31 179.17 3heo h THR 34 N 0.08 1.55 0.00 -1.55 1.35 -1.17 -3.02 112.91 110.16 3heo h THR 34 Ca 0.01 -2.44 -0.08 0.00 -0.55 0.00 0.00 66.41 63.34 3heo h THR 34 Cb 0.77 3.16 -0.01 0.00 -1.73 0.00 0.00 68.15 70.34 3heo h THR 34 CO 0.06 0.68 -0.39 1.23 -0.25 0.00 0.00 175.52 176.85 3heo h GLY 35 N -0.45 0.00 -6.07 5.82 0.00 -0.80 -3.38 103.07 98.19 3heo h GLY 35 Ca -0.11 0.00 -0.53 0.00 0.00 0.00 0.00 47.33 46.69 3heo h GLY 35 CO 0.12 0.00 -0.98 1.42 0.00 0.00 0.00 176.54 177.10 3heo n HIS 36 N -3.86 -1.01 -0.21 5.60 8.25 1.00 -4.99 115.22 119.99 3heo n HIS 36 Ca -0.01 -3.21 0.15 0.00 -0.26 0.00 0.00 57.72 54.39 3heo n HIS 36 Cb 0.45 0.16 0.47 0.00 1.12 0.00 0.00 29.99 32.19 3heo n HIS 36 CO 0.00 0.00 0.00 -1.35 0.64 0.00 0.00 176.34 175.63 3heo h PRO 37 N 4.86 0.47 -0.27 -0.41 0.11 -1.72 -1.39 132.00 133.66 3heo h PRO 37 Ca 0.16 -0.03 0.08 0.00 0.11 0.00 0.00 66.00 66.32 3heo h PRO 37 Cb 0.92 -0.11 -0.01 0.00 0.11 0.00 0.00 31.00 31.91 3heo h PRO 37 CO 0.38 0.31 0.26 1.05 -0.21 0.00 0.00 178.00 179.79 3heo h GLU 38 N 0.49 0.00 -0.12 1.05 9.09 -1.93 -2.21 114.58 120.96 3heo h GLU 38 Ca 0.42 0.00 -0.10 0.00 0.05 0.00 0.00 59.36 59.73 3heo h GLU 38 Cb 0.90 0.00 -0.01 0.00 -1.65 0.00 0.00 28.75 27.99 3heo h GLU 38 CO -0.16 0.00 -0.37 1.79 0.05 0.00 0.00 179.01 180.33 3heo h THR 39 N 0.00 1.29 -0.20 -1.06 1.35 -1.59 -2.58 112.91 110.12 3heo h THR 39 Ca 0.13 -1.41 0.06 0.00 -0.55 0.00 0.00 66.41 64.64 3heo h THR 39 Cb 0.64 1.61 -0.01 0.00 -1.73 0.00 0.00 68.15 68.66 3heo h THR 39 CO -0.00 0.42 0.17 0.25 -0.25 0.00 0.00 175.52 176.11 3heo h LEU 40 N 0.20 0.00 -0.88 3.87 5.85 -1.55 -2.10 115.31 120.71 3heo h LEU 40 Ca 0.02 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.74 3heo h LEU 40 Cb 0.75 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.78 3heo h LEU 40 CO 0.06 0.00 0.00 -0.62 -0.34 0.00 0.00 178.44 177.54 3heo n GLU 41 N -4.14 0.12 0.08 1.25 1.02 -0.97 -1.84 120.64 116.15 3heo n GLU 41 Ca 0.02 0.53 0.13 0.00 -0.02 0.00 0.00 57.16 57.82 3heo n GLU 41 Cb 0.31 -1.82 0.42 0.00 -0.02 0.00 0.00 31.44 30.33 3heo n GLU 41 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 3heo n LYS 42 N -2.05 0.20 -3.62 3.49 4.76 -0.79 -4.59 118.16 115.56 3heo n LYS 42 Ca 0.00 0.15 -0.39 0.00 -2.87 0.00 0.00 58.31 55.20 3heo n LYS 42 Cb 0.09 -1.72 -0.08 0.00 -1.84 0.00 0.00 35.03 31.48 3heo n LYS 42 CO 0.00 0.00 0.00 -0.06 -1.37 0.00 0.00 177.40 175.97 3heo s PHE 43 N -3.08 3.50 0.58 2.13 0.40 -0.77 -4.94 117.98 115.79 3heo s PHE 43 Ca 0.11 -2.46 0.29 0.00 -0.60 0.00 0.00 56.93 54.27 3heo s PHE 43 Cb 0.14 -3.36 1.44 0.00 0.51 0.00 0.00 43.02 41.75 3heo s PHE 43 CO 0.60 -0.89 1.85 -0.44 0.70 0.00 0.00 175.22 177.04 3heo h ASP 44 N 7.38 0.00 1.72 1.36 3.32 -1.85 0.48 116.42 128.83 3heo h ASP 44 Ca -0.01 0.00 -0.05 0.00 0.02 0.00 0.00 57.03 56.99 3heo h ASP 44 Cb 0.99 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 40.53 3heo h ASP 44 CO 0.74 0.00 -0.23 0.11 -1.72 0.00 0.00 179.24 178.13 3heo h LYS 45 N 0.00 0.00 0.00 3.56 1.57 -1.95 -3.37 116.57 116.37 3heo h LYS 45 Ca 0.27 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.05 3heo h LYS 45 Cb 1.40 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.71 3heo h LYS 45 CO -0.00 0.23 -0.23 1.97 -0.57 0.00 0.00 179.45 180.85 3heo n PHE 46 N -3.17 0.00 0.25 -1.35 1.16 -0.85 -4.86 117.46 108.64 3heo n PHE 46 Ca 0.03 0.00 0.17 0.00 -1.87 0.00 0.00 57.45 55.78 3heo n PHE 46 Cb 0.61 0.05 0.90 0.00 -1.61 0.00 0.00 39.48 39.44 3heo n PHE 46 CO 0.00 0.00 0.00 1.57 -1.87 0.00 0.00 176.76 176.46 3heo h LYS 47 N 0.00 0.00 0.00 3.97 2.10 -1.09 -2.24 116.57 119.30 3heo h LYS 47 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 3heo h LYS 47 Cb 1.19 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.52 3heo h LYS 47 CO 0.00 0.00 0.00 1.12 -2.00 0.00 0.00 179.45 178.57 3heo h HIS 48 N 0.00 0.00 -3.99 0.07 2.07 -1.88 -3.45 115.15 107.97 3heo h HIS 48 Ca 0.00 0.00 -0.50 0.00 -2.85 0.00 0.00 60.37 57.02 3heo h HIS 48 Cb 0.01 0.00 0.05 0.00 2.57 0.00 0.00 27.41 30.05 3heo h HIS 48 CO 0.00 0.00 0.47 -0.51 -3.07 0.00 0.00 177.93 174.82 3heo s LEU 49 N -5.13 4.05 0.00 6.12 1.43 -0.85 -4.98 118.68 119.32 3heo s LEU 49 Ca 0.08 2.25 0.00 0.00 -1.03 0.00 0.00 54.13 55.43 3heo s LEU 49 Cb 0.10 -4.22 0.00 0.00 0.03 0.00 0.00 46.19 42.09 3heo s LEU 49 CO 0.59 -0.81 0.00 0.29 0.23 0.00 0.00 176.35 176.64 3heo n LYS 50 N -0.38 1.48 -4.43 1.70 5.02 -1.26 -5.04 118.16 115.25 3heo n LYS 50 Ca 0.07 0.00 -0.21 0.00 -2.02 0.00 0.00 58.31 56.15 3heo n LYS 50 Cb 0.48 -0.99 -0.11 0.00 -0.02 0.00 0.00 35.03 34.40 3heo n LYS 50 CO 0.00 0.00 0.00 0.95 -0.52 0.00 0.00 177.40 177.83 3heo s THR 51 N -1.97 1.22 0.21 -0.18 -4.23 -1.26 -5.04 115.64 104.39 3heo s THR 51 Ca 0.00 -2.02 -0.02 0.00 -1.18 0.00 0.00 61.69 58.47 3heo s THR 51 Cb 0.00 -2.68 -0.02 0.00 1.34 0.00 0.00 72.50 71.14 3heo s THR 51 CO 0.00 -0.09 1.56 -0.08 -0.54 0.00 0.00 174.62 175.47 3heo h GLU 52 N 2.19 0.55 -0.54 3.99 4.81 -1.99 -0.70 114.58 122.89 3heo h GLU 52 Ca -0.40 -0.30 0.06 0.00 -0.13 0.00 0.00 59.36 58.59 3heo h GLU 52 Cb 1.24 0.02 -0.05 0.00 0.63 0.00 0.00 28.75 30.58 3heo h GLU 52 CO 0.68 0.90 0.24 0.00 -0.73 0.00 0.00 179.01 180.11 3heo h ALA 53 N 1.06 0.69 -0.55 2.92 0.00 -1.99 0.15 119.26 121.54 3heo h ALA 53 Ca 0.03 0.04 -0.04 0.00 0.00 0.00 0.00 54.91 54.94 3heo h ALA 53 Cb 0.97 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.71 3heo h ALA 53 CO 0.09 -0.13 0.18 0.93 0.00 0.00 0.00 179.25 180.32 3heo h GLU 54 N 0.47 0.84 -0.88 0.00 5.08 -1.87 -2.19 114.58 116.03 3heo h GLU 54 Ca 0.25 -0.18 -0.00 0.00 -1.00 0.00 0.00 59.36 58.43 3heo h GLU 54 Cb 0.22 -0.12 -0.04 0.00 0.50 0.00 0.00 28.75 29.30 3heo h GLU 54 CO -0.21 0.77 0.55 0.52 -1.00 0.00 0.00 179.01 179.63 3heo h MET 55 N 0.76 1.19 -0.02 2.33 2.86 -0.41 -2.14 114.93 119.50 3heo h MET 55 Ca 0.18 -0.10 -0.12 0.00 -2.06 0.00 0.00 59.70 57.60 3heo h MET 55 Cb 0.27 -0.25 -0.02 0.00 0.06 0.00 0.00 31.60 31.66 3heo h MET 55 CO -0.01 0.82 -0.54 0.87 1.06 0.00 0.00 176.91 179.11 3heo h LYS 56 N 1.21 0.06 -0.00 1.72 1.57 -0.45 -2.67 116.57 118.01 3heo h LYS 56 Ca 0.32 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 59.06 3heo h LYS 56 Cb -0.08 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.24 3heo h LYS 56 CO -0.06 0.58 -0.34 0.00 -0.57 0.00 0.00 179.45 179.07 3heo n ALA 57 N -2.45 3.16 -2.40 3.86 0.00 -0.85 -4.89 120.51 116.95 3heo n ALA 57 Ca -0.02 -0.28 -0.43 0.00 0.00 0.00 0.00 53.44 52.72 3heo n ALA 57 Cb 0.55 -1.23 -0.02 0.00 0.00 0.00 0.00 19.45 18.75 3heo n ALA 57 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 3heo s SER 58 N -2.96 6.97 0.09 0.00 0.15 -0.83 -4.92 113.70 112.20 3heo s SER 58 Ca 0.13 1.82 -0.09 0.00 0.70 0.00 0.00 55.95 58.51 3heo s SER 58 Cb 0.18 -2.55 -0.19 0.00 -1.71 0.00 0.00 66.02 61.75 3heo s SER 58 CO 0.64 -0.69 1.21 -0.08 1.20 0.00 0.00 173.24 175.52 3heo h GLU 59 N 7.89 0.50 -0.72 5.44 4.57 -1.90 -2.58 114.58 127.79 3heo h GLU 59 Ca -0.32 -0.61 -0.00 0.00 -1.18 0.00 0.00 59.36 57.25 3heo h GLU 59 Cb 1.14 0.19 -0.03 0.00 -0.16 0.00 0.00 28.75 29.88 3heo h GLU 59 CO 0.92 1.23 0.43 -0.44 -1.18 0.00 0.00 179.01 179.98 3heo h ASP 60 N 0.25 0.86 -0.29 1.04 3.32 -1.97 -1.67 116.42 117.97 3heo h ASP 60 Ca -0.12 -0.06 -0.06 0.00 0.02 0.00 0.00 57.03 56.80 3heo h ASP 60 Cb 1.74 -0.22 -0.01 0.00 0.22 0.00 0.00 39.33 41.06 3heo h ASP 60 CO 0.20 0.67 -0.04 0.25 -1.72 0.00 0.00 179.24 178.59 3heo h LEU 61 N 0.98 0.54 -0.63 1.55 6.46 -1.88 -1.74 115.31 120.59 3heo h LEU 61 Ca 0.26 -0.35 0.12 0.00 -0.12 0.00 0.00 57.88 57.79 3heo h LEU 61 Cb -0.03 -0.15 -0.09 0.00 -0.73 0.00 0.00 40.66 39.66 3heo h LEU 61 CO -0.05 0.76 0.12 0.50 -0.62 0.00 0.00 178.44 179.15 3heo h LYS 62 N 0.31 0.24 -0.42 1.25 3.64 -1.33 0.86 116.57 121.11 3heo h LYS 62 Ca 0.08 -0.01 -0.03 0.00 -1.27 0.00 0.00 60.65 59.42 3heo h LYS 62 Cb 0.51 -0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 32.25 3heo h LYS 62 CO 0.02 0.16 0.16 0.87 -2.27 0.00 0.00 179.45 178.40 3heo h LYS 63 N 0.25 0.63 -0.73 1.90 1.79 -1.22 -1.53 116.57 117.66 3heo h LYS 63 Ca 0.33 -0.12 0.05 0.00 -2.18 0.00 0.00 60.65 58.73 3heo h LYS 63 Cb 0.51 -0.10 -0.05 0.00 -1.58 0.00 0.00 32.23 31.01 3heo h LYS 63 CO -0.43 0.59 0.44 0.28 -1.08 0.00 0.00 179.45 179.25 3heo h VAL 64 N 0.54 1.04 -0.02 0.50 2.07 -0.98 -1.67 116.25 117.73 3heo h VAL 64 Ca 0.14 -0.29 -0.10 0.00 0.82 0.00 0.00 66.70 67.27 3heo h VAL 64 Cb 0.20 0.14 -0.01 0.00 -1.52 0.00 0.00 31.29 30.09 3heo h VAL 64 CO -0.01 0.15 -0.47 1.23 0.02 0.00 0.00 177.57 178.49 3heo h GLY 65 N 0.83 0.05 0.70 2.17 0.00 -0.53 -1.58 103.07 104.72 3heo h GLY 65 Ca 0.31 -0.05 -0.01 0.00 0.00 0.00 0.00 47.33 47.58 3heo h GLY 65 CO -0.14 0.05 -0.00 -0.84 0.00 0.00 0.00 176.54 175.60 3heo h THR 66 N 0.04 1.27 -1.00 4.70 2.02 -1.19 -2.80 112.91 115.95 3heo h THR 66 Ca -0.00 -0.83 0.03 0.00 0.77 0.00 0.00 66.41 66.38 3heo h THR 66 Cb 0.85 1.74 -0.05 0.00 -1.74 0.00 0.00 68.15 68.94 3heo h THR 66 CO 0.06 0.22 0.66 -0.09 0.37 0.00 0.00 175.52 176.74 3heo h ARG 67 N -0.24 1.26 0.14 6.66 2.43 -1.07 -0.39 114.38 123.18 3heo h ARG 67 Ca 0.01 -0.08 -0.01 0.00 -0.81 0.00 0.00 59.98 59.10 3heo h ARG 67 Cb 0.36 -0.29 0.00 0.00 -0.42 0.00 0.00 29.97 29.63 3heo h ARG 67 CO 0.00 0.84 -0.07 0.28 -1.51 0.00 0.00 179.97 179.51 3heo h VAL 68 N 1.30 0.93 -0.02 0.20 2.07 -1.32 -2.03 116.25 117.37 3heo h VAL 68 Ca 0.38 -0.26 -0.17 0.00 0.82 0.00 0.00 66.70 67.47 3heo h VAL 68 Cb -0.07 1.09 -0.01 0.00 -1.52 0.00 0.00 31.29 30.78 3heo h VAL 68 CO -0.11 0.06 -0.75 -0.07 0.02 0.00 0.00 177.57 176.73 3heo h LEU 69 N -0.31 0.18 0.08 2.57 3.38 -1.47 0.30 115.31 120.04 3heo h LEU 69 Ca -0.02 -0.13 0.01 0.00 0.09 0.00 0.00 57.88 57.83 3heo h LEU 69 Cb 0.25 -0.06 -0.02 0.00 0.09 0.00 0.00 40.66 40.93 3heo h LEU 69 CO 0.03 0.87 -0.11 0.74 0.09 0.00 0.00 178.44 180.06 3heo h THR 70 N 0.10 0.74 -0.57 0.22 2.02 -1.08 -1.43 112.91 112.90 3heo h THR 70 Ca -0.02 0.00 -0.10 0.00 0.77 0.00 0.00 66.41 67.06 3heo h THR 70 Cb 1.32 0.74 -0.02 0.00 -1.74 0.00 0.00 68.15 68.45 3heo h THR 70 CO 0.11 0.00 -0.02 0.00 0.37 0.00 0.00 175.52 175.98 3heo h ALA 71 N 0.67 0.76 -0.41 6.16 0.00 -1.27 -2.60 119.26 122.58 3heo h ALA 71 Ca 0.02 -0.31 -0.05 0.00 0.00 0.00 0.00 54.91 54.56 3heo h ALA 71 Cb 0.24 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.81 3heo h ALA 71 CO -0.06 0.62 0.07 1.25 0.00 0.00 0.00 179.25 181.13 3heo h LEU 72 N 0.90 0.65 -0.61 0.00 5.85 -0.86 -2.66 115.31 118.58 3heo h LEU 72 Ca 0.16 -0.26 0.12 0.00 0.84 0.00 0.00 57.88 58.74 3heo h LEU 72 Cb 0.58 -0.17 -0.09 0.00 0.37 0.00 0.00 40.66 41.34 3heo h LEU 72 CO 0.03 0.74 0.08 1.23 -0.34 0.00 0.00 178.44 180.19 3heo h GLY 73 N 0.54 0.74 0.68 3.75 0.00 -1.24 0.14 103.07 107.67 3heo h GLY 73 Ca 0.13 0.01 0.07 0.00 0.00 0.00 0.00 47.33 47.54 3heo h GLY 73 CO 0.01 -0.16 0.62 -1.33 0.00 0.00 0.00 176.54 175.68 3heo h GLY 74 N 0.20 1.49 0.45 4.60 0.00 -1.19 -1.00 103.07 107.63 3heo h GLY 74 Ca 0.33 -0.44 -0.00 0.00 0.00 0.00 0.00 47.33 47.21 3heo h GLY 74 CO -0.46 0.29 -0.01 -2.22 0.00 0.00 0.00 176.54 174.14 3heo h ILE 75 N 1.09 1.45 -0.85 2.60 2.04 -1.14 -2.98 117.51 119.72 3heo h ILE 75 Ca 0.43 -1.32 0.03 0.00 1.00 0.00 0.00 64.86 64.99 3heo h ILE 75 Cb 0.23 2.33 -0.05 0.00 -0.74 0.00 0.00 36.82 38.59 3heo h ILE 75 CO -0.19 0.35 0.55 -0.07 0.00 0.00 0.00 178.15 178.79 3heo h LEU 76 N -0.54 0.93 -2.00 1.44 3.38 -0.52 -1.93 115.31 116.06 3heo h LEU 76 Ca 0.00 -0.01 -0.01 0.00 0.09 0.00 0.00 57.88 57.95 3heo h LEU 76 Cb 0.57 -0.22 -0.00 0.00 0.09 0.00 0.00 40.66 41.10 3heo h LEU 76 CO 0.00 0.65 -0.06 0.11 0.09 0.00 0.00 178.44 179.23 3heo h LYS 77 N 1.09 0.00 0.00 1.13 1.57 -1.20 0.07 116.57 119.23 3heo h LYS 77 Ca 0.33 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.11 3heo h LYS 77 Cb -0.03 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.28 3heo h LYS 77 CO -0.10 0.06 0.00 1.63 -0.57 0.00 0.00 179.45 180.47 3heo n LYS 78 N -3.34 0.04 -4.11 3.15 4.76 -0.73 -4.93 118.16 113.00 3heo n LYS 78 Ca -0.01 0.21 -0.29 0.00 -2.87 0.00 0.00 58.31 55.35 3heo n LYS 78 Cb 0.23 -1.50 -0.05 0.00 -1.84 0.00 0.00 35.03 31.87 3heo n LYS 78 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 3heo n LYS 79 N -1.46 -2.02 0.00 1.97 5.02 0.01 -1.38 118.16 120.30 3heo n LYS 79 Ca 0.05 0.25 0.00 0.00 -2.02 0.00 0.00 58.31 56.59 3heo n LYS 79 Cb 0.17 -3.99 0.00 0.00 -0.02 0.00 0.00 35.03 31.19 3heo n LYS 79 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3heo n GLY 80 N -2.25 3.43 2.64 0.72 0.00 -1.26 -4.96 105.19 103.51 3heo n GLY 80 Ca -0.30 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.31 3heo n GLY 80 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 3heo n HIS 81 N -2.00 2.66 -1.15 1.61 8.25 -0.48 -4.71 115.22 119.41 3heo n HIS 81 Ca 0.00 -2.66 0.09 0.00 -0.26 0.00 0.00 57.72 54.90 3heo n HIS 81 Cb 0.00 -1.45 0.14 0.00 1.12 0.00 0.00 29.99 29.80 3heo n HIS 81 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 3heo n HIS 82 N 0.88 0.00 -0.18 4.41 1.44 -1.26 -4.78 115.22 115.73 3heo n HIS 82 Ca 0.49 -1.03 -0.01 0.00 -2.01 0.00 0.00 57.72 55.16 3heo n HIS 82 Cb 0.27 -0.16 0.06 0.00 0.12 0.00 0.00 29.99 30.28 3heo n HIS 82 CO 0.00 0.00 0.00 1.49 -2.81 0.00 0.00 176.34 175.02 3heo h GLU 83 N 0.10 0.03 -0.93 -1.40 4.57 -1.99 0.21 114.58 115.18 3heo h GLU 83 Ca -0.00 -0.00 -0.00 0.00 -1.18 0.00 0.00 59.36 58.18 3heo h GLU 83 Cb 1.01 -0.01 -0.05 0.00 -0.16 0.00 0.00 28.75 29.55 3heo h GLU 83 CO 0.00 0.02 0.57 0.00 -1.18 0.00 0.00 179.01 178.43 3heo h ALA 84 N 1.54 1.26 0.01 2.92 0.00 -2.01 -2.07 119.26 120.91 3heo h ALA 84 Ca 0.27 -0.09 -0.20 0.00 0.00 0.00 0.00 54.91 54.89 3heo h ALA 84 Cb 0.42 -0.37 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 3heo h ALA 84 CO -0.54 0.64 -0.93 0.93 0.00 0.00 0.00 179.25 179.35 3heo h GLU 85 N 1.27 0.05 -0.00 0.00 3.07 -1.71 -3.24 114.58 114.02 3heo h GLU 85 Ca 0.33 -0.06 -0.18 0.00 -0.50 0.00 0.00 59.36 58.95 3heo h GLU 85 Cb -0.08 0.02 -0.02 0.00 -0.84 0.00 0.00 28.75 27.84 3heo h GLU 85 CO -0.07 0.94 -0.83 1.25 -1.40 0.00 0.00 179.01 178.90 3heo h LEU 86 N 0.02 0.15 0.08 1.33 5.85 -0.79 -3.34 115.31 118.61 3heo h LEU 86 Ca -0.02 -0.12 0.02 0.00 0.84 0.00 0.00 57.88 58.60 3heo h LEU 86 Cb 1.63 -0.05 -0.05 0.00 0.37 0.00 0.00 40.66 42.56 3heo h LEU 86 CO 0.13 0.91 -0.41 0.11 -0.34 0.00 0.00 178.44 178.84 3heo h LYS 87 N 0.06 -0.59 -0.39 1.25 1.57 -1.40 -0.12 116.57 116.95 3heo h LYS 87 Ca -0.03 0.04 -0.02 0.00 -1.87 0.00 0.00 60.65 58.77 3heo h LYS 87 Cb 1.45 0.13 -0.02 0.00 0.08 0.00 0.00 32.23 33.87 3heo h LYS 87 CO 0.12 -0.39 0.15 -1.00 -0.57 0.00 0.00 179.45 177.75 3heo h PRO 88 N -0.61 0.56 0.06 3.15 0.13 -1.76 -2.23 132.00 131.29 3heo h PRO 88 Ca 0.03 -0.07 -0.00 0.00 -0.87 0.00 0.00 66.00 65.09 3heo h PRO 88 Cb 0.66 -0.10 0.00 0.00 0.13 0.00 0.00 31.00 31.68 3heo h PRO 88 CO -0.26 0.47 -0.03 1.25 -0.23 0.00 0.00 178.00 179.20 3heo h LEU 89 N 0.55 -0.06 -0.31 1.56 5.85 -1.57 -1.02 115.31 120.32 3heo h LEU 89 Ca 0.14 -0.13 0.05 0.00 0.84 0.00 0.00 57.88 58.77 3heo h LEU 89 Cb 0.13 0.02 -0.04 0.00 0.37 0.00 0.00 40.66 41.13 3heo h LEU 89 CO -0.01 0.09 0.05 0.00 -0.34 0.00 0.00 178.44 178.23 3heo h ALA 90 N 0.72 0.31 -0.55 1.25 0.00 -1.02 -0.81 119.26 119.16 3heo h ALA 90 Ca -0.01 0.06 0.06 0.00 0.00 0.00 0.00 54.91 55.02 3heo h ALA 90 Cb 0.19 0.09 -0.05 0.00 0.00 0.00 0.00 17.79 18.02 3heo h ALA 90 CO 0.01 -0.36 0.26 0.37 0.00 0.00 0.00 179.25 179.53 3heo h GLN 91 N 0.15 0.49 -0.00 0.00 4.15 -1.30 -2.25 115.11 116.35 3heo h GLN 91 Ca 0.14 -0.03 -0.18 0.00 0.77 0.00 0.00 58.65 59.36 3heo h GLN 91 Cb 0.17 -0.11 -0.02 0.00 0.21 0.00 0.00 27.48 27.73 3heo h GLN 91 CO -0.20 0.32 -0.82 0.66 -1.93 0.00 0.00 178.83 176.86 3heo h SER 92 N 0.50 0.14 0.07 -0.69 4.64 -0.76 -3.13 113.55 114.32 3heo h SER 92 Ca 0.25 -0.11 0.00 0.00 -0.47 0.00 0.00 61.79 61.46 3heo h SER 92 Cb 0.19 -0.04 0.00 0.00 -0.31 0.00 0.00 62.40 62.24 3heo h SER 92 CO -0.19 0.90 -0.00 1.41 -0.87 0.00 0.00 176.83 178.07 3heo n HIS 93 N -3.64 0.00 -0.03 4.77 8.25 -0.35 -3.69 115.22 120.53 3heo n HIS 93 Ca -0.02 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.44 3heo n HIS 93 Cb 0.77 -0.04 0.00 0.00 1.12 0.00 0.00 29.99 31.85 3heo n HIS 93 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3heo n ALA 94 N -0.92 2.18 -1.43 -1.41 0.00 -0.86 -0.41 120.51 117.66 3heo n ALA 94 Ca 0.22 -0.28 0.00 0.00 0.00 0.00 0.00 53.44 53.38 3heo n ALA 94 Cb 0.15 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.60 3heo n ALA 94 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 3heo n THR 95 N -0.38 0.00 0.22 0.00 -2.24 -1.18 -4.72 114.28 105.98 3heo n THR 95 Ca 0.00 0.00 -0.15 0.00 -2.27 0.00 0.00 64.05 61.63 3heo n THR 95 Cb 0.01 -0.32 -0.08 0.00 -2.10 0.00 0.00 70.33 67.84 3heo n THR 95 CO 0.00 0.00 0.00 0.07 -0.57 0.00 0.00 175.07 174.57 3heo h LYS 96 N 0.00 -0.51 -4.70 -0.78 2.10 -1.81 -3.38 116.57 107.48 3heo h LYS 96 Ca 0.00 0.04 -0.69 0.00 -2.00 0.00 0.00 60.65 57.99 3heo h LYS 96 Cb 0.00 0.12 -0.30 0.00 -0.90 0.00 0.00 32.23 31.14 3heo h LYS 96 CO 0.00 -0.34 -0.63 -1.01 -2.00 0.00 0.00 179.45 175.46 3heo s HIS 97 N -6.11 3.27 -0.55 0.07 3.76 -1.24 -5.06 115.29 109.43 3heo s HIS 97 Ca -0.16 -1.62 -0.19 0.00 -0.15 0.00 0.00 55.06 52.94 3heo s HIS 97 Cb 0.05 -2.27 0.08 0.00 1.11 0.00 0.00 32.58 31.55 3heo s HIS 97 CO 0.64 -0.77 0.69 0.15 -0.85 0.00 0.00 174.74 174.60 3heo s LYS 98 N 1.34 3.09 -0.45 1.40 1.02 -1.26 -3.14 119.74 121.75 3heo s LYS 98 Ca -0.02 -1.05 -0.15 0.00 0.02 0.00 0.00 55.97 54.76 3heo s LYS 98 Cb -0.20 -4.18 0.05 0.00 -0.52 0.00 0.00 37.83 32.99 3heo s LYS 98 CO 0.01 -1.40 0.35 0.42 -0.92 0.00 0.00 175.35 173.81 3heo s ILE 99 N 2.77 5.22 0.26 2.17 -1.09 0.45 -5.00 121.20 125.98 3heo s ILE 99 Ca 0.14 -0.91 -0.30 0.00 -2.23 0.00 0.00 60.65 57.36 3heo s ILE 99 Cb -0.21 -4.03 -0.14 0.00 -1.58 0.00 0.00 42.46 36.50 3heo s ILE 99 CO 0.10 -0.47 1.15 -2.65 -1.23 0.00 0.00 174.94 171.84 3heo n PRO 100 N 5.18 1.53 -0.34 2.79 -0.02 -1.26 -4.86 135.00 138.02 3heo n PRO 100 Ca -0.12 0.54 0.25 0.00 -2.02 0.00 0.00 63.50 62.15 3heo n PRO 100 Cb 0.45 -2.02 0.49 0.00 -0.02 0.00 0.00 33.50 32.40 3heo n PRO 100 CO 0.00 0.00 0.00 0.82 1.98 0.00 0.00 175.50 178.30 3heo h ILE 101 N 2.40 0.27 -0.78 4.25 1.08 -1.60 -1.17 117.51 121.96 3heo h ILE 101 Ca -0.42 -0.10 0.08 0.00 -0.39 0.00 0.00 64.86 64.03 3heo h ILE 101 Cb 1.32 -0.05 -0.05 0.00 -3.07 0.00 0.00 36.82 34.97 3heo h ILE 101 CO 0.66 0.05 0.51 0.50 -0.69 0.00 0.00 178.15 179.18 3heo h LYS 102 N 0.29 0.74 -0.07 2.37 3.64 -1.89 -1.75 116.57 119.90 3heo h LYS 102 Ca 0.75 -0.04 -0.08 0.00 -1.27 0.00 0.00 60.65 60.01 3heo h LYS 102 Cb 1.75 -0.17 -0.01 0.00 -0.41 0.00 0.00 32.23 33.39 3heo h LYS 102 CO -0.61 0.49 -0.30 1.88 -2.27 0.00 0.00 179.45 178.64 3heo h TYR 103 N 0.77 0.15 -0.18 1.91 -1.99 -1.56 -1.29 116.97 114.78 3heo h TYR 103 Ca 0.35 -0.03 -0.09 0.00 2.00 0.00 0.00 58.73 60.96 3heo h TYR 103 Cb 0.36 -0.04 -0.01 0.00 2.00 0.00 0.00 36.73 39.04 3heo h TYR 103 CO -0.00 0.43 -0.30 -0.07 -0.00 0.00 0.00 178.16 178.22 3heo h LEU 104 N 0.12 0.35 -0.03 3.88 3.38 -1.23 -1.58 115.31 120.20 3heo h LEU 104 Ca 0.02 -0.12 -0.00 0.00 0.09 0.00 0.00 57.88 57.86 3heo h LEU 104 Cb 0.60 -0.10 -0.00 0.00 0.09 0.00 0.00 40.66 41.26 3heo h LEU 104 CO 0.04 0.65 0.00 -0.08 0.09 0.00 0.00 178.44 179.15 3heo h GLU 105 N 0.31 0.05 -0.89 1.13 4.81 -1.08 -0.44 114.58 118.46 3heo h GLU 105 Ca 0.04 -0.01 0.13 0.00 -0.13 0.00 0.00 59.36 59.39 3heo h GLU 105 Cb 0.69 -0.01 -0.09 0.00 0.63 0.00 0.00 28.75 29.98 3heo h GLU 105 CO 0.05 0.29 0.51 0.74 -0.73 0.00 0.00 179.01 179.88 3heo h PHE 106 N -0.20 0.92 0.04 0.92 0.04 -1.14 -1.75 116.94 115.78 3heo h PHE 106 Ca 0.01 0.03 -0.23 0.00 2.80 0.00 0.00 57.97 60.58 3heo h PHE 106 Cb 0.27 -0.28 -0.01 0.00 2.20 0.00 0.00 35.95 38.13 3heo h PHE 106 CO 0.01 0.31 -1.03 0.97 -0.60 0.00 0.00 178.31 177.97 3heo h ILE 107 N 0.79 1.56 -0.19 -0.55 2.10 -1.14 -2.02 117.51 118.05 3heo h ILE 107 Ca 0.46 -2.99 0.05 0.00 1.08 0.00 0.00 64.86 63.46 3heo h ILE 107 Cb 0.54 2.73 -0.06 0.00 -1.09 0.00 0.00 36.82 38.94 3heo h ILE 107 CO -0.30 0.87 -0.17 0.28 -1.08 0.00 0.00 178.15 177.75 3heo h SER 108 N 0.07 -0.53 -0.42 2.19 0.02 -0.82 0.74 113.55 114.79 3heo h SER 108 Ca -0.06 0.10 0.07 0.00 -0.84 0.00 0.00 61.79 61.06 3heo h SER 108 Cb 1.73 0.26 -0.06 0.00 0.14 0.00 0.00 62.40 64.48 3heo h SER 108 CO 0.16 -0.21 0.08 0.44 -1.14 0.00 0.00 176.83 176.16 3heo h ASP 109 N -0.18 0.00 -0.53 3.07 3.32 -1.21 -0.88 116.42 120.02 3heo h ASP 109 Ca 0.12 0.07 -0.01 0.00 0.02 0.00 0.00 57.03 57.23 3heo h ASP 109 Cb 0.35 0.10 -0.02 0.00 0.22 0.00 0.00 39.33 39.98 3heo h ASP 109 CO -0.30 0.04 0.28 0.00 -1.72 0.00 0.00 179.24 177.54 3heo h ALA 110 N 1.32 0.68 0.03 3.45 0.00 -1.18 -1.27 119.26 122.29 3heo h ALA 110 Ca 0.21 -0.10 0.02 0.00 0.00 0.00 0.00 54.91 55.03 3heo h ALA 110 Cb 0.25 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.80 3heo h ALA 110 CO -0.27 0.22 -0.16 0.82 0.00 0.00 0.00 179.25 179.85 3heo h ILE 111 N 0.71 0.62 -0.90 0.00 2.04 -0.49 -2.21 117.51 117.28 3heo h ILE 111 Ca 0.18 0.00 0.15 0.00 1.00 0.00 0.00 64.86 66.20 3heo h ILE 111 Cb 0.07 0.62 -0.10 0.00 -0.74 0.00 0.00 36.82 36.68 3heo h ILE 111 CO -0.03 0.00 0.50 0.40 0.00 0.00 0.00 178.15 179.02 3heo h ILE 112 N -0.28 0.74 -0.53 -0.67 2.04 -1.13 -2.13 117.51 115.55 3heo h ILE 112 Ca 0.04 -0.24 -0.08 0.00 1.00 0.00 0.00 64.86 65.58 3heo h ILE 112 Cb 0.33 -0.02 -0.02 0.00 -0.74 0.00 0.00 36.82 36.38 3heo h ILE 112 CO -0.13 0.13 0.01 -0.74 0.00 0.00 0.00 178.15 177.42 3heo h HIS 113 N 0.70 1.01 -0.29 1.37 2.76 -1.08 -2.03 115.15 117.58 3heo h HIS 113 Ca 0.50 -0.17 -0.17 0.00 -2.20 0.00 0.00 60.37 58.32 3heo h HIS 113 Cb 0.70 -0.27 -0.00 0.00 1.55 0.00 0.00 27.41 29.39 3heo h HIS 113 CO -0.06 0.92 -0.50 0.28 -1.30 0.00 0.00 177.93 177.27 3heo h VAL 114 N 0.81 1.28 -0.52 5.26 2.07 -1.10 -0.67 116.25 123.37 3heo h VAL 114 Ca 0.15 -1.70 -0.11 0.00 0.82 0.00 0.00 66.70 65.87 3heo h VAL 114 Cb 0.51 1.59 -0.02 0.00 -1.52 0.00 0.00 31.29 31.86 3heo h VAL 114 CO 0.02 0.55 -0.10 -0.07 0.02 0.00 0.00 177.57 178.00 3heo h LEU 115 N 0.64 0.99 -0.56 2.57 3.38 -1.37 -0.14 115.31 120.83 3heo h LEU 115 Ca 0.03 -0.35 -0.11 0.00 0.09 0.00 0.00 57.88 57.54 3heo h LEU 115 Cb 1.09 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 41.55 3heo h LEU 115 CO 0.11 1.11 -0.06 -0.74 0.09 0.00 0.00 178.44 178.95 3heo h HIS 116 N 0.86 1.15 -0.38 1.13 2.76 -1.27 0.38 115.15 119.79 3heo h HIS 116 Ca 0.14 -0.22 -0.15 0.00 -2.20 0.00 0.00 60.37 57.94 3heo h HIS 116 Cb 0.66 -0.29 -0.01 0.00 1.55 0.00 0.00 27.41 29.32 3heo h HIS 116 CO 0.05 1.04 -0.34 1.03 -1.30 0.00 0.00 177.93 178.41 3heo h SER 117 N 0.92 0.95 0.36 3.26 0.87 -0.90 -3.17 113.55 115.84 3heo h SER 117 Ca 0.15 -0.46 -0.32 0.00 -1.23 0.00 0.00 61.79 59.94 3heo h SER 117 Cb 0.63 -0.27 -0.03 0.00 -0.44 0.00 0.00 62.40 62.29 3heo h SER 117 CO 0.04 1.21 -1.76 0.11 -0.53 0.00 0.00 176.83 175.90 3heo h LYS 118 N 0.70 0.15 -1.89 2.24 1.57 -1.02 -3.41 116.57 114.92 3heo h LYS 118 Ca 0.06 -0.26 -0.51 0.00 -1.87 0.00 0.00 60.65 58.07 3heo h LYS 118 Cb 0.93 0.10 -0.41 0.00 0.08 0.00 0.00 32.23 32.92 3heo h LYS 118 CO 0.09 0.91 -0.97 0.72 -0.57 0.00 0.00 179.45 179.62 3heo n HIS 119 N -3.30 1.93 0.24 -1.35 8.25 0.13 -4.93 115.22 116.18 3heo n HIS 119 Ca -0.22 -3.64 0.11 0.00 -0.26 0.00 0.00 57.72 53.71 3heo n HIS 119 Cb 1.05 -0.40 0.58 0.00 1.12 0.00 0.00 29.99 32.33 3heo n HIS 119 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 3heo h PRO 120 N 2.95 0.00 0.00 -0.41 0.13 -1.66 -1.66 132.00 131.35 3heo h PRO 120 Ca 0.10 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.23 3heo h PRO 120 Cb 0.85 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.98 3heo h PRO 120 CO 0.64 0.18 0.00 0.78 -0.23 0.00 0.00 178.00 179.37 3heo h GLY 121 N 1.59 0.00 -2.68 1.56 0.00 -1.91 -2.25 103.07 99.38 3heo h GLY 121 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 3heo h GLY 121 CO 0.02 0.00 0.00 1.22 0.00 0.00 0.00 176.54 177.78 3heo n ASP 122 N -2.47 4.14 -2.79 0.19 9.92 -0.66 -4.75 116.55 120.13 3heo n ASP 122 Ca 0.05 -2.16 -0.10 0.00 -0.53 0.00 0.00 54.79 52.04 3heo n ASP 122 Cb 0.42 -0.50 0.06 0.00 -0.64 0.00 0.00 41.12 40.46 3heo n ASP 122 CO 0.00 0.00 0.00 0.33 0.13 0.00 0.00 177.20 177.66 3heo n PHE 123 N 1.35 -1.38 -0.52 1.24 7.35 -0.85 -4.45 117.46 120.20 3heo n PHE 123 Ca 0.24 -2.52 -0.06 0.00 -0.76 0.00 0.00 57.45 54.35 3heo n PHE 123 Cb 0.70 0.84 0.05 0.00 0.35 0.00 0.00 39.48 41.43 3heo n PHE 123 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 3heo n GLY 124 N -0.04 -2.73 0.38 7.13 0.00 -1.21 -4.59 105.19 104.14 3heo n GLY 124 Ca 0.07 -1.42 -0.08 0.00 0.00 0.00 0.00 46.02 44.59 3heo n GLY 124 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3heo h ALA 125 N -2.19 -0.27 -0.41 4.61 0.00 -1.99 -0.43 119.26 118.58 3heo h ALA 125 Ca -0.09 0.11 -0.14 0.00 0.00 0.00 0.00 54.91 54.80 3heo h ALA 125 Cb 0.27 0.88 -0.01 0.00 0.00 0.00 0.00 17.79 18.93 3heo h ALA 125 CO 0.06 -0.79 -0.30 -0.44 0.00 0.00 0.00 179.25 177.77 3heo h ASP 126 N -0.24 0.93 -0.31 0.00 3.32 -1.99 -1.84 116.42 116.30 3heo h ASP 126 Ca 0.18 -0.38 -0.08 0.00 0.02 0.00 0.00 57.03 56.77 3heo h ASP 126 Cb 0.56 -0.26 -0.02 0.00 0.22 0.00 0.00 39.33 39.84 3heo h ASP 126 CO -0.65 1.15 -0.08 0.00 -1.72 0.00 0.00 179.24 177.94 3heo h ALA 127 N 0.90 1.08 -0.53 3.45 0.00 -1.83 -1.16 119.26 121.16 3heo h ALA 127 Ca 0.08 -0.29 -0.10 0.00 0.00 0.00 0.00 54.91 54.60 3heo h ALA 127 Cb 0.87 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 18.47 3heo h ALA 127 CO 0.08 0.57 -0.06 1.96 0.00 0.00 0.00 179.25 181.80 3heo h GLN 128 N 0.66 0.98 -0.38 0.00 4.20 -0.95 -1.53 115.11 118.09 3heo h GLN 128 Ca 0.12 -0.34 0.03 0.00 0.06 0.00 0.00 58.65 58.52 3heo h GLN 128 Cb 0.53 -0.07 -0.03 0.00 0.30 0.00 0.00 27.48 28.20 3heo h GLN 128 CO 0.03 1.01 0.18 0.78 -0.67 0.00 0.00 178.83 180.16 3heo h GLY 129 N 0.85 0.51 0.84 3.46 0.00 -1.11 0.12 103.07 107.74 3heo h GLY 129 Ca 0.14 -0.12 -0.02 0.00 0.00 0.00 0.00 47.33 47.33 3heo h GLY 129 CO 0.04 0.09 0.03 0.00 0.00 0.00 0.00 176.54 176.69 3heo h ALA 130 N 1.21 0.26 -0.93 3.60 0.00 -1.13 -1.41 119.26 120.85 3heo h ALA 130 Ca 0.16 -0.17 -0.00 0.00 0.00 0.00 0.00 54.91 54.90 3heo h ALA 130 Cb 0.09 -0.07 -0.05 0.00 0.00 0.00 0.00 17.79 17.76 3heo h ALA 130 CO -0.13 -0.07 0.57 1.98 0.00 0.00 0.00 179.25 181.61 3heo h MET 131 N 0.12 1.25 -0.78 0.00 -1.53 -1.07 -0.56 114.93 112.37 3heo h MET 131 Ca 0.06 -0.10 -0.02 0.00 -3.44 0.00 0.00 59.70 56.20 3heo h MET 131 Cb 0.32 -0.27 -0.04 0.00 -0.55 0.00 0.00 31.60 31.06 3heo h MET 131 CO 0.00 0.87 0.41 1.15 0.14 0.00 0.00 176.91 179.48 3heo h THR 132 N 1.28 1.24 -0.02 -0.77 2.02 -0.50 -2.10 112.91 114.05 3heo h THR 132 Ca 0.34 -0.61 -0.15 0.00 0.77 0.00 0.00 66.41 66.76 3heo h THR 132 Cb -0.08 0.22 -0.02 0.00 -1.74 0.00 0.00 68.15 66.54 3heo h THR 132 CO -0.07 0.27 -0.68 0.11 0.37 0.00 0.00 175.52 175.52 3heo h LYS 133 N 1.08 0.10 -0.41 6.66 1.57 -0.88 -1.51 116.57 123.18 3heo h LYS 133 Ca 0.27 -0.08 -0.13 0.00 -1.87 0.00 0.00 60.65 58.84 3heo h LYS 133 Cb 0.06 0.02 -0.01 0.00 0.08 0.00 0.00 32.23 32.37 3heo h LYS 133 CO -0.04 0.74 -0.26 0.00 -0.57 0.00 0.00 179.45 179.32 3heo h ALA 134 N 1.24 0.58 -0.35 3.86 0.00 -0.78 -1.38 119.26 122.43 3heo h ALA 134 Ca -0.01 -0.40 -0.17 0.00 0.00 0.00 0.00 54.91 54.33 3heo h ALA 134 Cb 1.20 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 18.85 3heo h ALA 134 CO 0.10 0.59 -0.44 -0.07 0.00 0.00 0.00 179.25 179.42 3heo h LEU 135 N 0.72 0.98 -0.46 0.00 3.38 -1.36 -1.68 115.31 116.88 3heo h LEU 135 Ca 0.08 -0.47 0.04 0.00 0.09 0.00 0.00 57.88 57.62 3heo h LEU 135 Cb 0.83 -0.28 -0.04 0.00 0.09 0.00 0.00 40.66 41.26 3heo h LEU 135 CO 0.07 1.27 0.22 -0.33 0.09 0.00 0.00 178.44 179.77 3heo h GLU 136 N 0.72 0.43 -0.41 1.13 5.08 -1.21 -0.71 114.58 119.62 3heo h GLU 136 Ca 0.04 -0.03 0.06 0.00 -1.00 0.00 0.00 59.36 58.43 3heo h GLU 136 Cb 1.04 -0.10 -0.05 0.00 0.50 0.00 0.00 28.75 30.14 3heo h GLU 136 CO 0.10 0.29 0.12 1.25 -1.00 0.00 0.00 179.01 179.77 3heo h LEU 137 N 0.45 0.09 -0.03 1.33 5.85 -1.21 0.23 115.31 122.03 3heo h LEU 137 Ca 0.20 0.06 0.03 0.00 0.84 0.00 0.00 57.88 59.01 3heo h LEU 137 Cb 0.11 0.06 -0.04 0.00 0.37 0.00 0.00 40.66 41.16 3heo h LEU 137 CO -0.15 0.09 -0.21 0.15 -0.34 0.00 0.00 178.44 177.98 3heo h PHE 138 N 0.27 -0.56 -0.46 1.25 3.57 -1.04 -1.51 116.94 118.46 3heo h PHE 138 Ca 0.19 0.02 -0.03 0.00 3.53 0.00 0.00 57.97 61.68 3heo h PHE 138 Cb 0.20 0.25 -0.02 0.00 2.79 0.00 0.00 35.95 39.17 3heo h PHE 138 CO -0.17 -0.30 0.15 0.00 -2.23 0.00 0.00 178.31 175.77 3heo h ARG 139 N -0.32 0.70 -0.47 1.11 3.08 -0.94 -0.57 114.38 116.96 3heo h ARG 139 Ca 0.07 -0.15 0.06 0.00 0.07 0.00 0.00 59.98 60.03 3heo h ARG 139 Cb 0.41 -0.10 -0.05 0.00 0.08 0.00 0.00 29.97 30.31 3heo h ARG 139 CO -0.21 0.67 0.18 -0.97 -1.07 0.00 0.00 179.97 178.57 3heo h ASN 140 N 0.60 0.21 -0.34 7.04 -1.24 -0.46 0.36 115.58 121.75 3heo h ASN 140 Ca 0.15 0.05 -0.15 0.00 0.71 0.00 0.00 56.30 57.06 3heo h ASN 140 Cb 0.25 0.02 -0.01 0.00 0.73 0.00 0.00 38.32 39.32 3heo h ASN 140 CO -0.01 0.15 -0.37 0.44 -1.29 0.00 0.00 177.43 176.35 3heo h ASP 141 N 0.37 0.95 -0.28 1.15 3.32 -1.05 -2.52 116.42 118.34 3heo h ASP 141 Ca 0.22 -0.42 0.04 0.00 0.02 0.00 0.00 57.03 56.89 3heo h ASP 141 Cb 0.21 -0.27 -0.04 0.00 0.22 0.00 0.00 39.33 39.46 3heo h ASP 141 CO -0.21 1.21 0.05 0.40 -1.72 0.00 0.00 179.24 178.97 3heo h ILE 142 N 0.73 0.86 -0.38 0.35 1.08 -1.00 -2.71 117.51 116.44 3heo h ILE 142 Ca 0.06 -0.05 0.10 0.00 -0.39 0.00 0.00 64.86 64.58 3heo h ILE 142 Cb 0.95 0.69 -0.02 0.00 -3.07 0.00 0.00 36.82 35.38 3heo h ILE 142 CO 0.09 0.03 0.27 0.00 -0.69 0.00 0.00 178.15 177.85 3heo h ALA 143 N 1.21 2.27 -0.14 1.87 0.00 -0.74 -0.51 119.26 123.22 3heo h ALA 143 Ca 0.13 -0.01 -0.21 0.00 0.00 0.00 0.00 54.91 54.82 3heo h ALA 143 Cb 0.14 0.01 0.01 0.00 0.00 0.00 0.00 17.79 17.94 3heo h ALA 143 CO -0.18 -0.37 -0.75 0.00 0.00 0.00 0.00 179.25 177.95 3heo h ALA 144 N 1.81 0.39 -0.19 0.00 0.00 -1.17 -2.67 119.26 117.42 3heo h ALA 144 Ca 0.18 -0.60 -0.12 0.00 0.00 0.00 0.00 54.91 54.38 3heo h ALA 144 Cb 0.62 -0.03 -0.00 0.00 0.00 0.00 0.00 17.79 18.38 3heo h ALA 144 CO -0.01 0.70 -0.33 0.87 0.00 0.00 0.00 179.25 180.47 3heo h LYS 145 N 0.49 0.57 -0.88 0.00 1.79 -1.06 -2.96 116.57 114.51 3heo h LYS 145 Ca -0.04 -0.35 0.18 0.00 -2.18 0.00 0.00 60.65 58.25 3heo h LYS 145 Cb 1.37 0.04 -0.17 0.00 -1.58 0.00 0.00 32.23 31.89 3heo h LYS 145 CO 0.15 0.96 -0.21 0.66 -1.08 0.00 0.00 179.45 179.93 3heo n TYR 146 N -4.31 0.33 0.01 -1.35 4.02 -0.27 -0.97 117.16 114.61 3heo n TYR 146 Ca -0.06 1.07 -0.12 0.00 -0.01 0.00 0.00 57.90 58.79 3heo n TYR 146 Cb 0.49 -1.02 -0.06 0.00 -0.02 0.00 0.00 39.34 38.73 3heo n TYR 146 CO 0.00 0.00 0.00 -0.22 -1.01 0.00 0.00 176.86 175.63 3heo h LYS 147 N 0.00 0.09 -0.66 -0.72 3.64 -1.31 -0.92 116.57 116.69 3heo h LYS 147 Ca 0.43 -0.01 0.04 0.00 -1.27 0.00 0.00 60.65 59.84 3heo h LYS 147 Cb 0.66 -0.02 -0.04 0.00 -0.41 0.00 0.00 32.23 32.43 3heo h LYS 147 CO -0.90 0.14 0.44 0.93 -2.27 0.00 0.00 179.45 177.78 3heo h GLU 148 N 0.01 0.73 -0.00 1.90 5.08 -1.31 -1.65 114.58 119.35 3heo h GLU 148 Ca 0.02 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.34 3heo h GLU 148 Cb 0.08 -0.17 0.00 0.00 0.50 0.00 0.00 28.75 29.16 3heo h GLU 148 CO -0.00 0.49 -0.06 1.28 -1.00 0.00 0.00 179.01 179.71 3heo n LEU 149 N -4.47 0.35 0.00 1.33 4.77 -0.15 -4.92 117.00 113.92 3heo n LEU 149 Ca 0.09 0.04 0.00 0.00 -0.03 0.00 0.00 56.01 56.10 3heo n LEU 149 Cb 0.16 -0.16 0.00 0.00 -2.33 0.00 0.00 43.42 41.09 3heo n LEU 149 CO 0.35 0.06 0.00 0.61 -1.33 0.00 0.00 177.39 177.08 3heo n GLY 150 N 1.22 0.57 3.31 -0.72 0.00 -0.62 -5.02 105.19 103.93 3heo n GLY 150 Ca 0.16 -0.82 -0.36 0.00 0.00 0.00 0.00 46.02 45.01 3heo n GLY 150 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3heo s PHE 151 N -2.00 3.09 -0.51 1.61 5.36 -0.42 -5.04 117.98 120.07 3heo s PHE 151 Ca 0.00 -1.08 -0.27 0.00 -0.96 0.00 0.00 56.93 54.62 3heo s PHE 151 Cb 0.00 -2.17 0.03 0.00 -0.34 0.00 0.00 43.02 40.54 3heo s PHE 151 CO 0.00 -0.60 1.05 -0.65 -1.46 0.00 0.00 175.22 173.57 3heo s GLN 152 N 1.46 3.55 0.00 10.12 -0.21 -1.26 -3.92 119.66 129.40 3heo s GLN 152 Ca 0.03 0.24 0.06 0.00 0.02 0.00 0.00 55.36 55.71 3heo s GLN 152 Cb -0.16 -3.96 0.38 0.00 1.00 0.00 0.00 33.01 30.27 3heo s GLN 152 CO -0.00 -1.42 0.84 0.41 -2.12 0.00 0.00 175.29 173.00