#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1npf s LEU 2 N 0.00 4.27 0.80 0.99 1.02 -1.26 -5.10 118.68 119.40 1npf s LEU 2 Ca 0.00 0.43 -0.12 0.00 0.02 0.00 0.00 54.13 54.46 1npf s LEU 2 Cb 0.00 -3.17 0.07 0.00 0.02 0.00 0.00 46.19 43.12 1npf s LEU 2 CO 0.00 0.03 1.15 -0.94 0.02 0.00 0.00 176.35 176.61 1npf s SER 3 N -2.81 4.55 0.22 2.29 1.04 -1.26 -4.84 113.70 112.89 1npf s SER 3 Ca 0.39 0.92 -0.07 0.00 0.48 0.00 0.00 55.95 57.66 1npf s SER 3 Cb -0.12 -1.50 0.19 0.00 0.10 0.00 0.00 66.02 64.69 1npf s SER 3 CO 0.27 -1.89 1.81 0.44 0.98 0.00 0.00 173.24 174.85 1npf h ASP 4 N -1.04 1.11 -0.65 7.02 3.32 -1.99 -0.69 116.42 123.50 1npf h ASP 4 Ca -0.47 -0.14 -0.03 0.00 0.02 0.00 0.00 57.03 56.42 1npf h ASP 4 Cb 1.31 -0.29 -0.03 0.00 0.22 0.00 0.00 39.33 40.54 1npf h ASP 4 CO 0.64 0.95 0.32 1.23 -1.72 0.00 0.00 179.24 180.66 1npf h GLY 5 N 1.21 1.03 1.22 2.75 0.00 -1.99 -0.54 103.07 106.74 1npf h GLY 5 Ca 0.29 -0.50 -0.18 0.00 0.00 0.00 0.00 47.33 46.94 1npf h GLY 5 CO -0.03 0.47 -0.52 0.83 0.00 0.00 0.00 176.54 177.29 1npf h GLU 6 N 0.96 0.82 -0.63 4.80 5.08 -1.75 -2.42 114.58 121.44 1npf h GLU 6 Ca 0.23 -0.50 -0.06 0.00 -1.00 0.00 0.00 59.36 58.03 1npf h GLU 6 Cb 0.11 0.05 -0.03 0.00 0.50 0.00 0.00 28.75 29.38 1npf h GLU 6 CO -0.03 1.14 0.17 -1.49 -1.00 0.00 0.00 179.01 177.79 1npf h TRP 7 N 0.64 1.01 -0.90 4.33 -0.00 -0.77 -0.82 115.95 119.45 1npf h TRP 7 Ca 0.02 -0.10 -0.01 0.00 -0.00 0.00 0.00 58.89 58.80 1npf h TRP 7 Cb 1.11 -0.29 -0.04 0.00 -0.00 0.00 0.00 29.16 29.93 1npf h TRP 7 CO 0.07 0.83 0.53 0.37 -0.00 0.00 0.00 178.44 180.23 1npf h GLN 8 N 0.94 1.23 -0.33 0.49 4.15 -0.91 -1.17 115.11 119.50 1npf h GLN 8 Ca 0.20 -0.12 -0.04 0.00 0.77 0.00 0.00 58.65 59.46 1npf h GLN 8 Cb 0.32 -0.25 -0.01 0.00 0.21 0.00 0.00 27.48 27.74 1npf h GLN 8 CO -0.00 0.88 0.05 1.96 -1.93 0.00 0.00 178.83 179.78 1npf h GLN 9 N 1.24 0.56 -0.19 1.69 1.08 -0.93 -0.76 115.11 117.80 1npf h GLN 9 Ca 0.32 -0.15 0.04 0.00 -1.45 0.00 0.00 58.65 57.41 1npf h GLN 9 Cb -0.03 -0.06 -0.04 0.00 -0.05 0.00 0.00 27.48 27.30 1npf h GLN 9 CO -0.06 0.65 -0.07 0.28 -0.95 0.00 0.00 178.83 178.68 1npf h VAL 10 N 0.39 0.76 0.00 -0.54 2.07 -0.66 0.16 116.25 118.43 1npf h VAL 10 Ca 0.10 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.61 1npf h VAL 10 Cb 0.36 0.76 -0.00 0.00 -1.52 0.00 0.00 31.29 30.89 1npf h VAL 10 CO 0.01 0.00 -0.06 -0.07 0.02 0.00 0.00 177.57 177.47 1npf h LEU 11 N -0.03 0.00 -0.00 2.57 3.38 -1.17 -0.52 115.31 119.54 1npf h LEU 11 Ca 0.10 0.00 -0.24 0.00 0.09 0.00 0.00 57.88 57.83 1npf h LEU 11 Cb 0.18 0.00 0.02 0.00 0.09 0.00 0.00 40.66 40.95 1npf h LEU 11 CO -0.22 0.06 -0.93 -1.13 0.09 0.00 0.00 178.44 176.32 1npf h ASN 12 N 0.00 0.82 -0.63 -0.43 -0.73 -0.26 -2.93 115.58 111.42 1npf h ASN 12 Ca -0.00 -0.74 -0.08 0.00 1.87 0.00 0.00 56.30 57.35 1npf h ASN 12 Cb 0.72 -0.25 -0.03 0.00 0.27 0.00 0.00 38.32 39.03 1npf h ASN 12 CO 0.01 1.46 0.11 0.58 -0.37 0.00 0.00 177.43 179.21 1npf h VAL 13 N 0.27 1.26 0.00 2.57 2.07 -0.47 -2.33 116.25 119.62 1npf h VAL 13 Ca -0.11 -1.01 -0.01 0.00 0.82 0.00 0.00 66.70 66.38 1npf h VAL 13 Cb 1.60 0.64 -0.00 0.00 -1.52 0.00 0.00 31.29 32.01 1npf h VAL 13 CO 0.18 0.38 -0.03 -0.25 0.02 0.00 0.00 177.57 177.87 1npf h TRP 14 N 1.00 0.00 -0.44 1.57 2.91 -1.06 -0.61 115.95 119.33 1npf h TRP 14 Ca 0.20 0.00 0.11 0.00 1.13 0.00 0.00 58.89 60.33 1npf h TRP 14 Cb 0.42 0.00 -0.02 0.00 -0.51 0.00 0.00 29.16 29.05 1npf h TRP 14 CO 0.03 0.03 0.31 0.78 -1.03 0.00 0.00 178.44 178.56 1npf h GLY 15 N 0.34 0.15 1.01 2.65 0.00 -1.23 0.41 103.07 106.41 1npf h GLY 15 Ca -0.00 -0.04 -0.09 0.00 0.00 0.00 0.00 47.33 47.20 1npf h GLY 15 CO 0.00 0.03 -0.05 0.50 0.00 0.00 0.00 176.54 177.02 1npf h LYS 16 N 0.11 0.87 -0.53 4.80 1.57 -1.25 -3.07 116.57 119.07 1npf h LYS 16 Ca 0.21 -0.30 -0.07 0.00 -1.87 0.00 0.00 60.65 58.62 1npf h LYS 16 Cb 0.68 -0.06 -0.02 0.00 0.08 0.00 0.00 32.23 32.91 1npf h LYS 16 CO -0.02 0.94 0.07 0.28 -0.57 0.00 0.00 179.45 180.14 1npf h VAL 17 N 0.71 1.26 0.00 0.50 2.07 -1.05 -3.00 116.25 116.74 1npf h VAL 17 Ca 0.13 -0.99 0.00 0.00 0.82 0.00 0.00 66.70 66.66 1npf h VAL 17 Cb 0.58 0.86 0.00 0.00 -1.52 0.00 0.00 31.29 31.21 1npf h VAL 17 CO 0.03 0.35 0.00 -0.62 0.02 0.00 0.00 177.57 177.36 1npf n GLU 18 N -4.35 0.18 0.18 1.57 1.02 -0.72 -1.13 120.64 117.38 1npf n GLU 18 Ca 0.02 0.45 0.07 0.00 -0.02 0.00 0.00 57.16 57.68 1npf n GLU 18 Cb 0.28 -1.87 0.15 0.00 -0.02 0.00 0.00 31.44 29.98 1npf n GLU 18 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1npf h ALA 19 N 2.23 0.83 -0.59 0.62 0.00 -1.43 -3.38 119.26 117.54 1npf h ALA 19 Ca 0.00 -0.28 -0.32 0.00 0.00 0.00 0.00 54.91 54.31 1npf h ALA 19 Cb 0.30 -0.05 -0.21 0.00 0.00 0.00 0.00 17.79 17.82 1npf h ALA 19 CO 0.00 0.39 -0.67 -3.47 0.00 0.00 0.00 179.25 175.50 1npf n ASP 20 N -3.22 -1.98 -0.36 0.00 2.03 -0.88 -5.01 116.55 107.14 1npf n ASP 20 Ca 0.02 -3.14 -0.00 0.00 0.52 0.00 0.00 54.79 52.18 1npf n ASP 20 Cb 0.62 1.11 0.15 0.00 -0.72 0.00 0.00 41.12 42.28 1npf n ASP 20 CO 0.00 0.00 0.00 -0.29 -1.92 0.00 0.00 177.20 174.99 1npf h ILE 21 N 2.69 1.21 -0.28 5.18 6.09 -1.31 -1.54 117.51 129.55 1npf h ILE 21 Ca -0.08 -0.44 -0.06 0.00 -1.37 0.00 0.00 64.86 62.91 1npf h ILE 21 Cb 0.99 -0.18 -0.01 0.00 0.47 0.00 0.00 36.82 38.09 1npf h ILE 21 CO 0.36 0.23 -0.06 0.00 -3.07 0.00 0.00 178.15 175.61 1npf h ALA 22 N 1.41 0.38 -0.29 0.18 0.00 -1.89 0.25 119.26 119.30 1npf h ALA 22 Ca 0.37 -0.27 -0.02 0.00 0.00 0.00 0.00 54.91 54.99 1npf h ALA 22 Cb -0.07 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.61 1npf h ALA 22 CO -0.10 0.19 0.10 0.78 0.00 0.00 0.00 179.25 180.22 1npf h GLY 23 N 0.29 0.48 0.92 0.00 0.00 -1.87 -0.23 103.07 102.66 1npf h GLY 23 Ca 0.07 -0.28 -0.04 0.00 0.00 0.00 0.00 47.33 47.08 1npf h GLY 23 CO 0.03 0.26 0.06 0.45 0.00 0.00 0.00 176.54 177.34 1npf h HIS 24 N 0.32 0.64 -0.49 5.60 -0.00 -1.30 -2.19 115.15 117.73 1npf h HIS 24 Ca 0.10 -0.09 0.04 0.00 -0.00 0.00 0.00 60.37 60.41 1npf h HIS 24 Cb 0.23 -0.17 -0.04 0.00 -0.00 0.00 0.00 27.41 27.42 1npf h HIS 24 CO 0.00 0.65 0.26 0.78 -0.00 0.00 0.00 177.93 179.62 1npf h GLY 25 N 0.43 0.68 0.96 2.45 0.00 -0.78 -1.09 103.07 105.73 1npf h GLY 25 Ca 0.11 -0.18 -0.00 0.00 0.00 0.00 0.00 47.33 47.26 1npf h GLY 25 CO 0.01 0.12 0.04 -1.61 0.00 0.00 0.00 176.54 175.11 1npf h GLN 26 N 0.50 0.10 -0.58 4.80 4.15 -0.94 -2.39 115.11 120.75 1npf h GLN 26 Ca 0.21 -0.01 -0.04 0.00 0.77 0.00 0.00 58.65 59.58 1npf h GLN 26 Cb 0.10 -0.02 -0.03 0.00 0.21 0.00 0.00 27.48 27.74 1npf h GLN 26 CO -0.14 0.12 0.21 0.93 -1.93 0.00 0.00 178.83 178.02 1npf h GLU 27 N 0.06 0.86 0.14 1.69 5.08 -1.17 -0.51 114.58 120.73 1npf h GLU 27 Ca 0.03 -0.14 -0.01 0.00 -1.00 0.00 0.00 59.36 58.24 1npf h GLU 27 Cb 0.04 -0.15 0.00 0.00 0.50 0.00 0.00 28.75 29.15 1npf h GLU 27 CO -0.00 0.72 -0.07 0.28 -1.00 0.00 0.00 179.01 178.94 1npf h VAL 28 N 0.84 0.91 -0.85 3.13 2.07 -1.05 -0.11 116.25 121.20 1npf h VAL 28 Ca 0.20 -0.20 -0.02 0.00 0.82 0.00 0.00 66.70 67.50 1npf h VAL 28 Cb 0.20 1.04 -0.04 0.00 -1.52 0.00 0.00 31.29 30.97 1npf h VAL 28 CO -0.01 0.05 0.44 -0.07 0.02 0.00 0.00 177.57 177.99 1npf h LEU 29 N -0.27 1.09 -0.74 2.57 3.38 -1.16 -0.02 115.31 120.16 1npf h LEU 29 Ca -0.02 -0.12 -0.05 0.00 0.09 0.00 0.00 57.88 57.78 1npf h LEU 29 Cb 0.22 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.66 1npf h LEU 29 CO 0.03 0.89 0.26 0.40 0.09 0.00 0.00 178.44 180.11 1npf h ILE 30 N 1.20 1.26 -0.68 1.22 2.04 -0.94 0.17 117.51 121.77 1npf h ILE 30 Ca 0.30 -0.86 -0.05 0.00 1.00 0.00 0.00 64.86 65.25 1npf h ILE 30 Cb 0.07 0.42 -0.03 0.00 -0.74 0.00 0.00 36.82 36.55 1npf h ILE 30 CO -0.04 0.34 0.23 -0.09 0.00 0.00 0.00 178.15 178.59 1npf h ARG 31 N 1.08 1.05 -0.13 2.37 9.65 -0.57 0.07 114.38 127.91 1npf h ARG 31 Ca 0.24 -0.22 -0.01 0.00 -1.10 0.00 0.00 59.98 58.89 1npf h ARG 31 Cb 0.27 -0.16 -0.01 0.00 -1.39 0.00 0.00 29.97 28.68 1npf h ARG 31 CO -0.01 0.90 0.03 1.25 2.80 0.00 0.00 179.97 184.94 1npf h LEU 32 N 0.99 0.20 -0.37 3.80 5.85 -0.41 -1.41 115.31 123.96 1npf h LEU 32 Ca 0.22 -0.24 -0.15 0.00 0.84 0.00 0.00 57.88 58.56 1npf h LEU 32 Cb 0.27 -0.05 -0.01 0.00 0.37 0.00 0.00 40.66 41.25 1npf h LEU 32 CO -0.01 0.38 -0.34 -0.26 -0.34 0.00 0.00 178.44 177.87 1npf h PHE 33 N 0.00 1.06 -0.10 1.25 0.04 -0.55 -0.24 116.94 118.40 1npf h PHE 33 Ca 0.04 -0.31 -0.19 0.00 2.80 0.00 0.00 57.97 60.31 1npf h PHE 33 Cb 0.26 -0.22 -0.00 0.00 2.20 0.00 0.00 35.95 38.19 1npf h PHE 33 CO 0.01 1.12 -0.74 1.79 -0.60 0.00 0.00 178.31 179.89 1npf h THR 34 N 0.69 1.35 0.00 -1.55 1.35 -1.04 -2.72 112.91 110.99 1npf h THR 34 Ca 0.06 -2.10 -0.16 0.00 -0.55 0.00 0.00 66.41 63.67 1npf h THR 34 Cb 0.93 2.08 -0.02 0.00 -1.73 0.00 0.00 68.15 69.41 1npf h THR 34 CO 0.09 0.64 -0.75 1.23 -0.25 0.00 0.00 175.52 176.48 1npf h GLY 35 N 1.11 0.00 -6.26 5.82 0.00 -1.25 -3.39 103.07 99.09 1npf h GLY 35 Ca -0.04 0.00 -0.58 0.00 0.00 0.00 0.00 47.33 46.71 1npf h GLY 35 CO 0.13 0.00 -1.00 1.42 0.00 0.00 0.00 176.54 177.09 1npf n HIS 36 N -3.38 -0.49 -0.39 5.60 8.25 -0.11 -5.00 115.22 119.70 1npf n HIS 36 Ca 0.00 -3.45 0.31 0.00 -0.26 0.00 0.00 57.72 54.32 1npf n HIS 36 Cb 0.80 0.01 0.58 0.00 1.12 0.00 0.00 29.99 32.50 1npf n HIS 36 CO 0.00 0.00 0.00 -1.35 0.64 0.00 0.00 176.34 175.63 1npf h PRO 37 N 5.04 0.21 -0.35 -0.41 0.11 -1.69 0.60 132.00 135.50 1npf h PRO 37 Ca 0.20 -0.01 0.08 0.00 0.11 0.00 0.00 66.00 66.38 1npf h PRO 37 Cb 0.89 -0.05 -0.02 0.00 0.11 0.00 0.00 31.00 31.93 1npf h PRO 37 CO 0.42 0.14 0.25 1.05 -0.21 0.00 0.00 178.00 179.65 1npf h GLU 38 N 0.21 0.09 -0.43 1.05 9.09 -1.93 -1.10 114.58 121.57 1npf h GLU 38 Ca 0.73 -0.01 -0.06 0.00 0.05 0.00 0.00 59.36 60.08 1npf h GLU 38 Cb 2.10 -0.02 -0.02 0.00 -1.65 0.00 0.00 28.75 29.16 1npf h GLU 38 CO -0.40 0.06 0.03 1.79 0.05 0.00 0.00 179.01 180.55 1npf h THR 39 N 0.10 1.22 -0.65 -1.06 1.35 -1.20 -2.27 112.91 110.39 1npf h THR 39 Ca 0.16 -0.85 0.05 0.00 -0.55 0.00 0.00 66.41 65.23 1npf h THR 39 Cb 0.53 0.86 -0.04 0.00 -1.73 0.00 0.00 68.15 67.77 1npf h THR 39 CO -0.02 0.30 0.43 0.25 -0.25 0.00 0.00 175.52 176.23 1npf h LEU 40 N 0.64 0.61 -1.64 3.87 5.85 -1.33 -1.43 115.31 121.88 1npf h LEU 40 Ca 0.14 -0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.85 1npf h LEU 40 Cb 0.35 -0.13 0.00 0.00 0.37 0.00 0.00 40.66 41.25 1npf h LEU 40 CO 0.01 0.41 0.00 -0.33 -0.34 0.00 0.00 178.44 178.19 1npf h GLU 41 N 0.70 0.00 0.00 1.25 4.39 -1.45 -1.54 114.58 117.93 1npf h GLU 41 Ca 0.27 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.97 1npf h GLU 41 Cb 0.19 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.84 1npf h GLU 41 CO -0.08 0.00 0.00 1.63 -1.16 0.00 0.00 179.01 179.40 1npf n LYS 42 N -2.60 0.26 -3.63 2.33 4.76 -0.54 -4.52 118.16 114.22 1npf n LYS 42 Ca -0.01 0.26 -0.40 0.00 -2.87 0.00 0.00 58.31 55.30 1npf n LYS 42 Cb 0.14 -1.83 -0.10 0.00 -1.84 0.00 0.00 35.03 31.40 1npf n LYS 42 CO 0.00 0.00 0.00 -0.06 -1.37 0.00 0.00 177.40 175.97 1npf s PHE 43 N -3.15 3.39 0.21 2.13 0.40 -0.58 -4.94 117.98 115.44 1npf s PHE 43 Ca 0.09 -1.73 0.36 0.00 -0.60 0.00 0.00 56.93 55.05 1npf s PHE 43 Cb 0.12 -3.06 1.64 0.00 0.51 0.00 0.00 43.02 42.23 1npf s PHE 43 CO 0.56 -0.89 2.07 -0.44 0.70 0.00 0.00 175.22 177.22 1npf h ASP 44 N 8.35 0.00 0.07 1.36 3.32 -1.82 -1.93 116.42 125.77 1npf h ASP 44 Ca -0.21 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.84 1npf h ASP 44 Cb 1.08 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.63 1npf h ASP 44 CO 0.76 0.00 -0.06 2.29 -1.72 0.00 0.00 179.24 180.51 1npf n LYS 45 N -3.01 1.36 0.00 3.56 2.85 -1.26 -3.89 118.16 117.77 1npf n LYS 45 Ca -0.00 -0.72 0.00 0.00 -1.05 0.00 0.00 58.31 56.54 1npf n LYS 45 Cb 0.23 -1.49 0.00 0.00 -0.65 0.00 0.00 35.03 33.12 1npf n LYS 45 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 177.40 178.54 1npf n PHE 46 N -0.20 0.00 0.30 5.58 3.72 -0.80 -4.75 117.46 121.32 1npf n PHE 46 Ca 0.18 -0.03 0.18 0.00 -0.05 0.00 0.00 57.45 57.73 1npf n PHE 46 Cb 0.32 -0.00 0.79 0.00 -0.94 0.00 0.00 39.48 39.65 1npf n PHE 46 CO 0.00 0.00 0.00 1.57 -0.05 0.00 0.00 176.76 178.28 1npf h LYS 47 N 0.00 0.00 0.00 -1.08 2.10 -1.49 -1.79 116.57 114.31 1npf h LYS 47 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 1npf h LYS 47 Cb 0.22 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.55 1npf h LYS 47 CO 0.00 0.00 0.00 1.12 -2.00 0.00 0.00 179.45 178.57 1npf h HIS 48 N 0.00 0.00 -2.51 0.07 2.07 -1.85 -3.42 115.15 109.51 1npf h HIS 48 Ca 0.00 0.00 -0.53 0.00 -2.85 0.00 0.00 60.37 56.99 1npf h HIS 48 Cb 0.34 0.00 -0.05 0.00 2.57 0.00 0.00 27.41 30.27 1npf h HIS 48 CO 0.00 0.00 1.20 -0.51 -3.07 0.00 0.00 177.93 175.55 1npf s LEU 49 N -4.72 3.36 -0.07 6.12 1.43 -0.67 -4.84 118.68 119.29 1npf s LEU 49 Ca 0.07 0.37 -0.10 0.00 -1.03 0.00 0.00 54.13 53.44 1npf s LEU 49 Cb 0.10 -2.91 -0.30 0.00 0.03 0.00 0.00 46.19 43.12 1npf s LEU 49 CO 0.50 -1.92 0.59 0.11 0.23 0.00 0.00 176.35 175.85 1npf h LYS 50 N 12.41 0.36 -5.81 1.70 1.79 -1.88 -3.49 116.57 121.65 1npf h LYS 50 Ca -0.27 -0.62 -0.60 0.00 -2.18 0.00 0.00 60.65 56.98 1npf h LYS 50 Cb 1.12 0.23 -0.11 0.00 -1.58 0.00 0.00 32.23 31.89 1npf h LYS 50 CO 1.18 1.30 -0.58 0.95 -1.08 0.00 0.00 179.45 181.22 1npf s THR 51 N -2.57 2.21 0.23 -0.16 -4.23 -1.26 -5.03 115.64 104.83 1npf s THR 51 Ca -0.18 -1.92 0.16 0.00 -1.18 0.00 0.00 61.69 58.57 1npf s THR 51 Cb 0.06 -2.93 0.08 0.00 1.34 0.00 0.00 72.50 71.05 1npf s THR 51 CO 0.83 -0.05 1.71 -0.08 -0.54 0.00 0.00 174.62 176.49 1npf h GLU 52 N 1.70 0.00 -0.30 3.99 4.81 -1.99 -2.36 114.58 120.43 1npf h GLU 52 Ca -0.43 0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 58.79 1npf h GLU 52 Cb 1.25 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.61 1npf h GLU 52 CO 0.74 0.44 0.14 0.00 -0.73 0.00 0.00 179.01 179.61 1npf h ALA 53 N 1.56 0.39 -0.21 2.92 0.00 -1.99 0.14 119.26 122.07 1npf h ALA 53 Ca -0.00 -0.10 -0.04 0.00 0.00 0.00 0.00 54.91 54.77 1npf h ALA 53 Cb 0.92 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.58 1npf h ALA 53 CO 0.06 -0.05 -0.06 0.93 0.00 0.00 0.00 179.25 180.13 1npf h GLU 54 N 0.35 0.32 0.12 0.00 5.08 -1.91 -0.98 114.58 117.55 1npf h GLU 54 Ca 0.10 -0.06 -0.01 0.00 -1.00 0.00 0.00 59.36 58.39 1npf h GLU 54 Cb 0.12 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.32 1npf h GLU 54 CO -0.01 0.39 -0.06 0.52 -1.00 0.00 0.00 179.01 178.86 1npf h MET 55 N 0.31 -0.15 0.00 2.33 2.86 -0.79 -1.93 114.93 117.55 1npf h MET 55 Ca 0.07 0.01 -0.02 0.00 -2.06 0.00 0.00 59.70 57.70 1npf h MET 55 Cb 0.30 0.03 -0.00 0.00 0.06 0.00 0.00 31.60 32.00 1npf h MET 55 CO 0.01 0.16 -0.11 -0.22 1.06 0.00 0.00 176.91 177.82 1npf h LYS 56 N -0.47 0.00 -0.02 1.72 1.63 -0.50 -2.02 116.57 116.91 1npf h LYS 56 Ca -0.02 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.78 1npf h LYS 56 Cb 0.38 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 32.01 1npf h LYS 56 CO 0.03 0.11 -0.04 0.00 -3.45 0.00 0.00 179.45 176.09 1npf n ALA 57 N -2.39 2.64 -2.59 5.00 0.00 -0.39 -4.85 120.51 117.93 1npf n ALA 57 Ca -0.02 -0.50 -0.42 0.00 0.00 0.00 0.00 53.44 52.49 1npf n ALA 57 Cb 0.19 -1.07 -0.04 0.00 0.00 0.00 0.00 19.45 18.53 1npf n ALA 57 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1npf s SER 58 N -2.07 6.61 0.35 0.00 0.15 -0.74 -4.91 113.70 113.09 1npf s SER 58 Ca 0.34 0.43 0.17 0.00 0.70 0.00 0.00 55.95 57.58 1npf s SER 58 Cb 0.20 -2.44 0.58 0.00 -1.71 0.00 0.00 66.02 62.66 1npf s SER 58 CO 0.36 -0.84 1.69 -0.33 1.20 0.00 0.00 173.24 175.32 1npf h GLU 59 N 8.56 0.00 -0.07 5.44 4.39 -1.88 -2.85 114.58 128.18 1npf h GLU 59 Ca -0.24 0.00 -0.17 0.00 0.34 0.00 0.00 59.36 59.30 1npf h GLU 59 Cb 1.08 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.72 1npf h GLU 59 CO 0.96 0.43 -0.68 0.22 -1.16 0.00 0.00 179.01 178.78 1npf h ASP 60 N 0.00 0.34 -0.52 1.42 3.58 -1.96 -0.80 116.42 118.48 1npf h ASP 60 Ca -0.00 -0.22 -0.07 0.00 0.42 0.00 0.00 57.03 57.16 1npf h ASP 60 Cb 0.97 -0.10 -0.02 0.00 1.72 0.00 0.00 39.33 41.90 1npf h ASP 60 CO 0.06 0.92 0.04 0.25 -2.88 0.00 0.00 179.24 177.63 1npf h LEU 61 N 0.20 0.86 -0.91 2.28 6.46 -1.85 0.53 115.31 122.88 1npf h LEU 61 Ca -0.02 -0.28 -0.07 0.00 -0.12 0.00 0.00 57.88 57.39 1npf h LEU 61 Cb 1.22 -0.23 -0.02 0.00 -0.73 0.00 0.00 40.66 40.90 1npf h LEU 61 CO 0.11 0.93 0.06 0.50 -0.62 0.00 0.00 178.44 179.42 1npf h LYS 62 N 0.76 0.87 -0.33 1.25 3.64 -1.35 -0.68 116.57 120.72 1npf h LYS 62 Ca 0.15 -0.22 -0.01 0.00 -1.27 0.00 0.00 60.65 59.30 1npf h LYS 62 Cb 0.46 -0.11 -0.01 0.00 -0.41 0.00 0.00 32.23 32.16 1npf h LYS 62 CO 0.02 0.83 0.15 -0.22 -2.27 0.00 0.00 179.45 177.96 1npf h LYS 63 N 0.82 0.48 -0.28 1.90 3.64 -0.58 -2.17 116.57 120.37 1npf h LYS 63 Ca 0.17 -0.07 -0.10 0.00 -1.27 0.00 0.00 60.65 59.37 1npf h LYS 63 Cb 0.40 -0.08 -0.01 0.00 -0.41 0.00 0.00 32.23 32.13 1npf h LYS 63 CO 0.01 0.45 -0.25 1.25 -2.27 0.00 0.00 179.45 178.65 1npf h HIS 64 N 0.39 0.62 -0.87 1.91 2.76 -0.61 -2.38 115.15 116.97 1npf h HIS 64 Ca 0.11 -0.13 0.05 0.00 -2.20 0.00 0.00 60.37 58.20 1npf h HIS 64 Cb 0.13 -0.15 -0.05 0.00 1.55 0.00 0.00 27.41 28.89 1npf h HIS 64 CO -0.01 0.75 0.57 0.78 -1.30 0.00 0.00 177.93 178.72 1npf h GLY 65 N 1.01 1.25 1.03 5.26 0.00 -0.81 0.90 103.07 111.71 1npf h GLY 65 Ca 0.07 -0.41 -0.10 0.00 0.00 0.00 0.00 47.33 46.89 1npf h GLY 65 CO 0.05 0.32 -0.13 -0.84 0.00 0.00 0.00 176.54 175.95 1npf h THR 66 N 1.03 1.27 -0.36 4.70 2.02 -0.92 -1.48 112.91 119.17 1npf h THR 66 Ca 0.36 -1.25 -0.00 0.00 0.77 0.00 0.00 66.41 66.29 1npf h THR 66 Cb 0.12 1.16 -0.02 0.00 -1.74 0.00 0.00 68.15 67.68 1npf h THR 66 CO -0.12 0.43 0.21 0.58 0.37 0.00 0.00 175.52 176.98 1npf h VAL 67 N 0.70 1.13 0.08 3.16 2.07 -0.81 -0.72 116.25 121.86 1npf h VAL 67 Ca 0.11 -0.31 -0.00 0.00 0.82 0.00 0.00 66.70 67.31 1npf h VAL 67 Cb 0.67 0.68 0.00 0.00 -1.52 0.00 0.00 31.29 31.13 1npf h VAL 67 CO 0.05 0.13 -0.04 0.58 0.02 0.00 0.00 177.57 178.31 1npf h VAL 68 N 0.47 0.99 0.00 2.57 2.07 -0.76 -2.23 116.25 119.35 1npf h VAL 68 Ca 0.13 -0.21 -0.09 0.00 0.82 0.00 0.00 66.70 67.35 1npf h VAL 68 Cb 0.03 1.13 -0.01 0.00 -1.52 0.00 0.00 31.29 30.91 1npf h VAL 68 CO -0.02 0.05 -0.41 -0.07 0.02 0.00 0.00 177.57 177.14 1npf h LEU 69 N -0.20 0.00 -0.56 2.57 3.38 -1.24 -1.98 115.31 117.29 1npf h LEU 69 Ca -0.01 0.00 -0.14 0.00 0.09 0.00 0.00 57.88 57.82 1npf h LEU 69 Cb 0.17 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.91 1npf h LEU 69 CO 0.02 0.41 -0.34 0.74 0.09 0.00 0.00 178.44 179.36 1npf h THR 70 N 0.00 1.28 -0.13 0.22 2.02 -1.03 -0.46 112.91 114.80 1npf h THR 70 Ca -0.00 -1.50 -0.02 0.00 0.77 0.00 0.00 66.41 65.66 1npf h THR 70 Cb 0.89 1.37 -0.00 0.00 -1.74 0.00 0.00 68.15 68.66 1npf h THR 70 CO 0.05 0.49 0.00 0.00 0.37 0.00 0.00 175.52 176.44 1npf h ALA 71 N 0.95 0.17 -0.87 6.16 0.00 -1.17 -2.06 119.26 122.45 1npf h ALA 71 Ca 0.07 -0.19 -0.03 0.00 0.00 0.00 0.00 54.91 54.77 1npf h ALA 71 Cb 0.89 -0.05 -0.04 0.00 0.00 0.00 0.00 17.79 18.59 1npf h ALA 71 CO 0.08 -0.14 0.45 1.25 0.00 0.00 0.00 179.25 180.89 1npf h LEU 72 N -0.04 1.12 -0.72 0.00 5.85 -1.30 -2.34 115.31 117.88 1npf h LEU 72 Ca 0.04 -0.12 -0.04 0.00 0.84 0.00 0.00 57.88 58.59 1npf h LEU 72 Cb 0.36 -0.29 -0.03 0.00 0.37 0.00 0.00 40.66 41.07 1npf h LEU 72 CO 0.01 0.92 0.28 1.23 -0.34 0.00 0.00 178.44 180.53 1npf h GLY 73 N 1.23 1.16 1.10 3.75 0.00 -1.00 -0.02 103.07 109.30 1npf h GLY 73 Ca 0.30 -0.64 -0.01 0.00 0.00 0.00 0.00 47.33 46.98 1npf h GLY 73 CO -0.04 0.61 0.50 -1.33 0.00 0.00 0.00 176.54 176.28 1npf h GLY 74 N 1.04 1.26 0.84 4.60 0.00 -1.00 -1.40 103.07 108.41 1npf h GLY 74 Ca 0.24 -0.54 -0.03 0.00 0.00 0.00 0.00 47.33 46.99 1npf h GLY 74 CO -0.02 0.52 0.01 -2.22 0.00 0.00 0.00 176.54 174.83 1npf h ILE 75 N 1.20 1.25 -0.64 2.60 2.04 -0.94 -3.11 117.51 119.91 1npf h ILE 75 Ca 0.31 -0.86 -0.01 0.00 1.00 0.00 0.00 64.86 65.30 1npf h ILE 75 Cb -0.02 1.37 -0.03 0.00 -0.74 0.00 0.00 36.82 37.40 1npf h ILE 75 CO -0.05 0.27 0.35 -0.07 0.00 0.00 0.00 178.15 178.64 1npf h LEU 76 N 0.17 0.78 -0.54 1.44 3.38 -0.62 -1.50 115.31 118.42 1npf h LEU 76 Ca 0.06 -0.06 0.00 0.00 0.09 0.00 0.00 57.88 57.98 1npf h LEU 76 Cb 0.39 -0.20 0.00 0.00 0.09 0.00 0.00 40.66 40.94 1npf h LEU 76 CO 0.01 0.63 0.00 0.29 0.09 0.00 0.00 178.44 179.46 1npf n LYS 77 N -4.38 0.13 0.00 1.13 5.02 -0.56 -1.41 118.16 118.08 1npf n LYS 77 Ca 0.06 0.40 0.14 0.00 -2.02 0.00 0.00 58.31 56.89 1npf n LYS 77 Cb 0.10 -1.76 0.58 0.00 -0.02 0.00 0.00 35.03 33.93 1npf n LYS 77 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 1npf n LYS 78 N -2.00 0.36 -4.02 1.97 4.76 -0.57 -4.95 118.16 113.73 1npf n LYS 78 Ca 0.02 -0.10 -0.32 0.00 -2.87 0.00 0.00 58.31 55.04 1npf n LYS 78 Cb 0.18 -1.50 -0.02 0.00 -1.84 0.00 0.00 35.03 31.85 1npf n LYS 78 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 1npf n LYS 79 N -1.23 -1.80 0.00 1.97 5.02 -0.50 -1.73 118.16 119.90 1npf n LYS 79 Ca 0.11 0.28 0.00 0.00 -2.02 0.00 0.00 58.31 56.68 1npf n LYS 79 Cb 0.30 -3.86 0.00 0.00 -0.02 0.00 0.00 35.03 31.45 1npf n LYS 79 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1npf n GLY 80 N -2.10 2.89 2.50 0.72 0.00 -1.26 -4.92 105.19 103.02 1npf n GLY 80 Ca -0.24 -0.18 -0.40 0.00 0.00 0.00 0.00 46.02 45.20 1npf n GLY 80 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1npf n HIS 81 N 0.00 2.66 -1.04 1.61 8.25 -0.70 -4.56 115.22 121.43 1npf n HIS 81 Ca 0.00 -2.91 0.08 0.00 -0.26 0.00 0.00 57.72 54.63 1npf n HIS 81 Cb 0.00 -2.09 0.23 0.00 1.12 0.00 0.00 29.99 29.25 1npf n HIS 81 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 1npf n HIS 82 N 2.86 0.78 -0.16 4.41 1.44 -1.26 -4.79 115.22 118.49 1npf n HIS 82 Ca 0.63 -0.95 -0.03 0.00 -2.01 0.00 0.00 57.72 55.36 1npf n HIS 82 Cb 0.27 -0.30 0.03 0.00 0.12 0.00 0.00 29.99 30.11 1npf n HIS 82 CO 0.00 0.00 0.00 1.49 -2.81 0.00 0.00 176.34 175.02 1npf h GLU 83 N 1.41 -0.04 -0.55 -1.40 4.57 -1.99 0.36 114.58 116.94 1npf h GLU 83 Ca 0.02 0.00 -0.07 0.00 -1.18 0.00 0.00 59.36 58.13 1npf h GLU 83 Cb 1.38 0.01 -0.02 0.00 -0.16 0.00 0.00 28.75 29.96 1npf h GLU 83 CO 0.19 -0.03 0.05 0.00 -1.18 0.00 0.00 179.01 178.05 1npf h ALA 84 N 1.41 1.05 0.01 2.92 0.00 -2.00 -1.45 119.26 121.21 1npf h ALA 84 Ca 0.25 -0.26 -0.23 0.00 0.00 0.00 0.00 54.91 54.66 1npf h ALA 84 Cb 0.42 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 18.00 1npf h ALA 84 CO -0.55 0.60 -0.96 0.93 0.00 0.00 0.00 179.25 179.27 1npf h GLU 85 N 0.85 0.42 0.18 0.00 3.07 -1.71 -3.37 114.58 114.02 1npf h GLU 85 Ca 0.17 -0.46 -0.32 0.00 -0.50 0.00 0.00 59.36 58.25 1npf h GLU 85 Cb 0.43 0.13 0.02 0.00 -0.84 0.00 0.00 28.75 28.49 1npf h GLU 85 CO 0.02 1.12 -1.48 1.25 -1.40 0.00 0.00 179.01 178.52 1npf h LEU 86 N 0.23 0.60 -0.26 1.33 6.46 -0.26 -3.38 115.31 120.04 1npf h LEU 86 Ca -0.08 -0.72 0.06 0.00 -0.12 0.00 0.00 57.88 57.02 1npf h LEU 86 Cb 1.60 -0.20 -0.07 0.00 -0.73 0.00 0.00 40.66 41.27 1npf h LEU 86 CO 0.17 1.58 -0.22 0.50 -0.62 0.00 0.00 178.44 179.85 1npf h LYS 87 N 0.11 -0.20 -0.68 1.25 3.64 -1.41 -1.25 116.57 118.02 1npf h LYS 87 Ca -0.24 0.01 0.02 0.00 -1.27 0.00 0.00 60.65 59.18 1npf h LYS 87 Cb 2.08 0.05 -0.04 0.00 -0.41 0.00 0.00 32.23 33.91 1npf h LYS 87 CO 0.22 -0.14 0.45 -1.00 -2.27 0.00 0.00 179.45 176.71 1npf h PRO 88 N -0.21 0.85 -0.25 1.90 0.13 -1.75 -1.16 132.00 131.50 1npf h PRO 88 Ca 0.14 -0.05 -0.08 0.00 -0.87 0.00 0.00 66.00 65.14 1npf h PRO 88 Cb 0.43 -0.19 -0.01 0.00 0.13 0.00 0.00 31.00 31.36 1npf h PRO 88 CO -0.38 0.56 -0.16 -0.07 -0.23 0.00 0.00 178.00 177.72 1npf h LEU 89 N 0.87 0.58 -0.83 1.56 3.38 -1.59 -1.02 115.31 118.26 1npf h LEU 89 Ca 0.26 -0.43 0.03 0.00 0.09 0.00 0.00 57.88 57.83 1npf h LEU 89 Cb -0.02 -0.16 -0.05 0.00 0.09 0.00 0.00 40.66 40.52 1npf h LEU 89 CO -0.07 0.88 0.53 0.00 0.09 0.00 0.00 178.44 179.88 1npf h ALA 90 N 0.71 1.08 -0.32 1.53 0.00 -0.89 -1.28 119.26 120.09 1npf h ALA 90 Ca 0.05 -0.04 -0.07 0.00 0.00 0.00 0.00 54.91 54.85 1npf h ALA 90 Cb 0.68 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 18.17 1npf h ALA 90 CO 0.04 0.38 -0.09 1.96 0.00 0.00 0.00 179.25 181.55 1npf h GLN 91 N 1.05 0.63 -0.51 0.00 4.20 -1.07 -2.01 115.11 117.40 1npf h GLN 91 Ca 0.32 -0.24 -0.11 0.00 0.06 0.00 0.00 58.65 58.68 1npf h GLN 91 Cb -0.02 -0.03 -0.02 0.00 0.30 0.00 0.00 27.48 27.71 1npf h GLN 91 CO -0.10 0.81 -0.11 0.66 -0.67 0.00 0.00 178.83 179.41 1npf h SER 92 N 0.40 0.95 0.97 1.46 4.64 -0.96 0.01 113.55 121.01 1npf h SER 92 Ca 0.08 -0.31 -0.12 0.00 -0.47 0.00 0.00 61.79 60.98 1npf h SER 92 Cb 0.58 -0.26 -0.02 0.00 -0.31 0.00 0.00 62.40 62.40 1npf h SER 92 CO 0.03 1.07 -0.55 0.45 -0.87 0.00 0.00 176.83 176.96 1npf h HIS 93 N 0.84 0.00 0.04 4.77 3.86 -1.23 0.22 115.15 123.65 1npf h HIS 93 Ca 0.13 0.00 -0.19 0.00 -1.16 0.00 0.00 60.37 59.15 1npf h HIS 93 Cb 0.66 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 29.11 1npf h HIS 93 CO 0.04 0.55 -1.02 0.00 0.86 0.00 0.00 177.93 178.36 1npf h ALA 94 N 1.45 0.17 0.15 2.45 0.00 -1.29 0.68 119.26 122.88 1npf h ALA 94 Ca -0.01 -1.00 -0.32 0.00 0.00 0.00 0.00 54.91 53.58 1npf h ALA 94 Cb 1.18 0.47 0.00 0.00 0.00 0.00 0.00 17.79 19.45 1npf h ALA 94 CO 0.07 0.59 -1.58 1.15 0.00 0.00 0.00 179.25 179.47 1npf h THR 95 N -0.75 1.11 0.00 0.00 2.02 -1.08 -3.26 112.91 110.96 1npf h THR 95 Ca -0.25 -2.71 -0.38 0.00 0.77 0.00 0.00 66.41 63.84 1npf h THR 95 Cb 1.40 2.80 -0.06 0.00 -1.74 0.00 0.00 68.15 70.55 1npf h THR 95 CO -0.06 0.83 -2.15 1.17 0.37 0.00 0.00 175.52 175.68 1npf n LYS 96 N -3.52 0.58 0.11 6.66 4.81 -0.14 -4.60 118.16 122.07 1npf n LYS 96 Ca -0.19 0.33 0.12 0.00 -0.87 0.00 0.00 58.31 57.71 1npf n LYS 96 Cb 1.06 -1.55 0.18 0.00 0.02 0.00 0.00 35.03 34.74 1npf n LYS 96 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 1npf h HIS 97 N -1.00 0.00 -5.75 5.64 3.86 -1.15 -3.49 115.15 113.26 1npf h HIS 97 Ca -0.58 0.00 -0.34 0.00 -1.16 0.00 0.00 60.37 58.29 1npf h HIS 97 Cb 1.50 0.00 0.14 0.00 1.06 0.00 0.00 27.41 30.11 1npf h HIS 97 CO -0.07 0.00 -0.82 1.63 0.86 0.00 0.00 177.93 179.53 1npf n LYS 98 N -2.49 -4.77 -3.43 2.45 4.76 -0.28 -4.96 118.16 109.44 1npf n LYS 98 Ca 0.03 0.77 -0.43 0.00 -2.87 0.00 0.00 58.31 55.81 1npf n LYS 98 Cb 0.48 -5.57 -0.10 0.00 -1.84 0.00 0.00 35.03 28.01 1npf n LYS 98 CO 0.00 0.00 0.00 0.42 -1.37 0.00 0.00 177.40 176.45 1npf s ILE 99 N -3.45 5.22 0.59 -0.18 -1.09 0.22 -5.00 121.20 117.52 1npf s ILE 99 Ca 0.14 -0.64 -0.20 0.00 -2.23 0.00 0.00 60.65 57.73 1npf s ILE 99 Cb -0.03 -3.97 -0.04 0.00 -1.58 0.00 0.00 42.46 36.84 1npf s ILE 99 CO 0.76 -0.36 1.21 -2.65 -1.23 0.00 0.00 174.94 172.67 1npf n PRO 100 N 5.25 1.25 0.29 2.79 -0.02 -1.26 -4.67 135.00 138.64 1npf n PRO 100 Ca -0.10 0.47 0.16 0.00 -2.02 0.00 0.00 63.50 62.01 1npf n PRO 100 Cb 0.47 -2.42 0.93 0.00 -0.02 0.00 0.00 33.50 32.46 1npf n PRO 100 CO 0.00 0.00 0.00 0.97 1.98 0.00 0.00 175.50 178.45 1npf h ILE 101 N 0.86 0.49 -0.61 4.25 6.09 -1.94 -0.99 117.51 125.65 1npf h ILE 101 Ca -0.50 0.00 0.01 0.00 -1.37 0.00 0.00 64.86 63.00 1npf h ILE 101 Cb 1.34 0.99 -0.03 0.00 0.47 0.00 0.00 36.82 39.58 1npf h ILE 101 CO 0.54 0.00 0.41 0.50 -3.07 0.00 0.00 178.15 176.53 1npf h LYS 102 N 0.00 0.79 0.00 2.19 1.63 -1.94 -0.90 116.57 118.34 1npf h LYS 102 Ca 0.01 -0.05 -0.06 0.00 -0.85 0.00 0.00 60.65 59.70 1npf h LYS 102 Cb 0.03 -0.18 -0.01 0.00 -0.60 0.00 0.00 32.23 31.48 1npf h LYS 102 CO -0.00 0.52 -0.29 1.88 -3.45 0.00 0.00 179.45 178.11 1npf h TYR 103 N 0.81 0.00 0.00 1.91 -1.99 -1.52 -1.10 116.97 115.08 1npf h TYR 103 Ca 0.23 0.00 -0.15 0.00 2.00 0.00 0.00 58.73 60.81 1npf h TYR 103 Cb -0.06 0.00 -0.02 0.00 2.00 0.00 0.00 36.73 38.65 1npf h TYR 103 CO -0.00 0.29 -0.71 -0.07 -0.00 0.00 0.00 178.16 177.67 1npf h LEU 104 N 0.00 0.00 -0.07 3.88 3.38 -1.24 -1.76 115.31 119.49 1npf h LEU 104 Ca -0.00 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.95 1npf h LEU 104 Cb 0.71 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.45 1npf h LEU 104 CO 0.04 0.71 -0.01 -0.08 0.09 0.00 0.00 178.44 179.19 1npf h GLU 105 N 0.00 0.14 -0.13 1.13 4.81 -0.66 -1.72 114.58 118.14 1npf h GLU 105 Ca -0.01 -0.05 0.05 0.00 -0.13 0.00 0.00 59.36 59.22 1npf h GLU 105 Cb 1.33 -0.01 -0.05 0.00 0.63 0.00 0.00 28.75 30.65 1npf h GLU 105 CO 0.09 0.45 -0.20 0.74 -0.73 0.00 0.00 179.01 179.35 1npf h PHE 106 N -0.18 -0.54 0.00 0.92 0.04 -1.07 -1.30 116.94 114.81 1npf h PHE 106 Ca 0.02 0.03 -0.04 0.00 2.80 0.00 0.00 57.97 60.77 1npf h PHE 106 Cb 0.39 0.26 -0.01 0.00 2.20 0.00 0.00 35.95 38.80 1npf h PHE 106 CO 0.05 -0.28 -0.20 0.97 -0.60 0.00 0.00 178.31 178.25 1npf h ILE 107 N -0.26 0.86 -0.10 -0.55 2.10 -1.31 -0.20 117.51 118.05 1npf h ILE 107 Ca 0.10 -0.76 -0.02 0.00 1.08 0.00 0.00 64.86 65.27 1npf h ILE 107 Cb 0.41 1.44 -0.00 0.00 -1.09 0.00 0.00 36.82 37.58 1npf h ILE 107 CO -0.28 0.19 -0.00 0.28 -1.08 0.00 0.00 178.15 177.26 1npf h SER 108 N 0.00 0.17 -0.50 2.19 0.02 -0.50 -1.39 113.55 113.53 1npf h SER 108 Ca -0.00 -0.32 -0.05 0.00 -0.84 0.00 0.00 61.79 60.58 1npf h SER 108 Cb 0.43 -0.05 -0.03 0.00 0.14 0.00 0.00 62.40 62.90 1npf h SER 108 CO 0.03 0.45 0.15 0.44 -1.14 0.00 0.00 176.83 176.75 1npf h ASP 109 N -0.11 0.79 -0.75 3.07 3.32 -0.81 -2.57 116.42 119.36 1npf h ASP 109 Ca 0.03 -0.14 0.00 0.00 0.02 0.00 0.00 57.03 56.94 1npf h ASP 109 Cb 0.36 -0.20 -0.04 0.00 0.22 0.00 0.00 39.33 39.67 1npf h ASP 109 CO 0.01 0.76 0.47 0.00 -1.72 0.00 0.00 179.24 178.76 1npf h ALA 110 N 1.34 0.95 -0.60 3.45 0.00 -0.81 -0.61 119.26 122.98 1npf h ALA 110 Ca 0.18 -0.07 0.02 0.00 0.00 0.00 0.00 54.91 55.04 1npf h ALA 110 Cb 0.28 -0.30 -0.03 0.00 0.00 0.00 0.00 17.79 17.73 1npf h ALA 110 CO -0.00 0.39 0.38 0.82 0.00 0.00 0.00 179.25 180.84 1npf h ILE 111 N 1.02 1.11 -0.41 0.00 2.04 -0.86 0.12 117.51 120.53 1npf h ILE 111 Ca 0.27 -0.26 -0.00 0.00 1.00 0.00 0.00 64.86 65.86 1npf h ILE 111 Cb -0.08 0.28 -0.02 0.00 -0.74 0.00 0.00 36.82 36.26 1npf h ILE 111 CO -0.05 0.14 0.24 0.40 0.00 0.00 0.00 178.15 178.87 1npf h ILE 112 N 0.76 1.14 -0.19 -0.67 1.08 -1.19 -1.81 117.51 116.63 1npf h ILE 112 Ca 0.23 -0.34 0.00 0.00 -0.39 0.00 0.00 64.86 64.37 1npf h ILE 112 Cb -0.03 0.63 -0.01 0.00 -3.07 0.00 0.00 36.82 34.34 1npf h ILE 112 CO -0.08 0.14 0.13 -0.74 -0.69 0.00 0.00 178.15 176.91 1npf h HIS 113 N 0.53 0.24 -0.53 1.37 2.76 -0.57 -2.58 115.15 116.37 1npf h HIS 113 Ca 0.14 0.01 -0.03 0.00 -2.20 0.00 0.00 60.37 58.29 1npf h HIS 113 Cb 0.02 -0.08 -0.03 0.00 1.55 0.00 0.00 27.41 28.88 1npf h HIS 113 CO -0.03 0.15 0.20 0.28 -1.30 0.00 0.00 177.93 177.23 1npf h VAL 114 N 0.26 1.20 -0.51 5.26 2.07 -0.85 0.54 116.25 124.22 1npf h VAL 114 Ca 0.07 -0.64 -0.05 0.00 0.82 0.00 0.00 66.70 66.91 1npf h VAL 114 Cb -0.03 0.58 -0.02 0.00 -1.52 0.00 0.00 31.29 30.30 1npf h VAL 114 CO -0.02 0.25 0.14 -0.07 0.02 0.00 0.00 177.57 177.89 1npf h LEU 115 N 0.76 0.76 -0.54 2.57 3.38 -1.15 0.47 115.31 121.57 1npf h LEU 115 Ca 0.18 -0.22 -0.13 0.00 0.09 0.00 0.00 57.88 57.80 1npf h LEU 115 Cb 0.17 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 40.71 1npf h LEU 115 CO -0.02 0.79 -0.18 0.45 0.09 0.00 0.00 178.44 179.57 1npf h HIS 116 N 0.70 1.12 -0.55 1.13 3.86 -1.06 -0.35 115.15 120.00 1npf h HIS 116 Ca 0.16 -0.26 -0.08 0.00 -1.16 0.00 0.00 60.37 59.04 1npf h HIS 116 Cb 0.31 -0.27 -0.02 0.00 1.06 0.00 0.00 27.41 28.49 1npf h HIS 116 CO 0.02 1.08 0.05 1.03 0.86 0.00 0.00 177.93 180.96 1npf h SER 117 N 0.86 0.92 1.42 2.45 0.87 -0.60 -1.72 113.55 117.75 1npf h SER 117 Ca 0.12 -0.28 -0.02 0.00 -1.23 0.00 0.00 61.79 60.38 1npf h SER 117 Cb 0.75 -0.25 -0.00 0.00 -0.44 0.00 0.00 62.40 62.46 1npf h SER 117 CO 0.06 0.97 -0.59 0.11 -0.53 0.00 0.00 176.83 176.85 1npf h LYS 118 N 0.83 0.00 -1.61 2.24 1.57 -0.91 -3.38 116.57 115.32 1npf h LYS 118 Ca 0.16 0.00 -0.48 0.00 -1.87 0.00 0.00 60.65 58.46 1npf h LYS 118 Cb 0.47 0.00 -0.41 0.00 0.08 0.00 0.00 32.23 32.37 1npf h LYS 118 CO 0.02 0.05 -1.00 0.72 -0.57 0.00 0.00 179.45 178.67 1npf n HIS 119 N -2.89 1.90 -1.67 -1.35 8.25 -0.14 -5.08 115.22 114.22 1npf n HIS 119 Ca 0.01 -3.35 -0.47 0.00 -0.26 0.00 0.00 57.72 53.65 1npf n HIS 119 Cb 0.57 -0.34 -0.04 0.00 1.12 0.00 0.00 29.99 31.29 1npf n HIS 119 CO 0.00 0.00 0.00 -0.35 0.64 0.00 0.00 176.34 176.63 1npf n PRO 120 N -0.09 2.12 -0.96 -0.41 -0.04 -0.65 -0.82 135.00 134.15 1npf n PRO 120 Ca 0.24 0.77 0.00 0.00 -0.04 0.00 0.00 63.50 64.47 1npf n PRO 120 Cb 0.67 -2.56 0.00 0.00 -0.04 0.00 0.00 33.50 31.56 1npf n PRO 120 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1npf n GLY 121 N 3.75 0.74 0.05 0.55 0.00 -1.26 -4.83 105.19 104.18 1npf n GLY 121 Ca 0.19 0.00 0.04 0.00 0.00 0.00 0.00 46.02 46.25 1npf n GLY 121 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1npf n ASP 122 N -0.04 1.99 -3.67 1.61 2.03 -0.00 -4.82 116.55 113.65 1npf n ASP 122 Ca 0.00 -2.40 -0.28 0.00 0.52 0.00 0.00 54.79 52.63 1npf n ASP 122 Cb 0.02 -0.18 -0.12 0.00 -0.72 0.00 0.00 41.12 40.12 1npf n ASP 122 CO 0.00 0.00 0.00 0.12 -1.92 0.00 0.00 177.20 175.40 1npf s PHE 123 N -1.69 2.21 1.03 -0.67 5.36 -1.21 -5.03 117.98 117.97 1npf s PHE 123 Ca 0.13 -2.68 -0.12 0.00 -0.96 0.00 0.00 56.93 53.30 1npf s PHE 123 Cb 0.11 -1.84 0.21 0.00 -0.34 0.00 0.00 43.02 41.16 1npf s PHE 123 CO 0.01 -0.72 1.08 0.20 -1.46 0.00 0.00 175.22 174.33 1npf s GLY 124 N -0.31 1.61 0.20 13.12 0.00 -1.26 -4.66 107.32 116.02 1npf s GLY 124 Ca 0.25 0.13 -0.11 0.00 0.00 0.00 0.00 44.72 44.99 1npf s GLY 124 CO -0.11 0.71 1.74 0.00 0.00 0.00 0.00 173.10 175.44 1npf h ALA 125 N -2.17 0.71 -0.43 3.20 0.00 -1.99 0.17 119.26 118.74 1npf h ALA 125 Ca -0.53 0.08 -0.00 0.00 0.00 0.00 0.00 54.91 54.46 1npf h ALA 125 Cb 1.30 0.06 -0.02 0.00 0.00 0.00 0.00 17.79 19.13 1npf h ALA 125 CO 0.48 -0.21 0.26 0.38 0.00 0.00 0.00 179.25 180.17 1npf h ASP 126 N 0.38 0.51 -0.53 0.00 2.03 -1.99 -1.10 116.42 115.72 1npf h ASP 126 Ca 0.28 -0.05 -0.03 0.00 -0.73 0.00 0.00 57.03 56.50 1npf h ASP 126 Cb 0.34 -0.13 -0.02 0.00 -0.83 0.00 0.00 39.33 38.69 1npf h ASP 126 CO -0.29 0.41 0.20 0.00 -1.03 0.00 0.00 179.24 178.52 1npf h ALA 127 N 1.13 0.69 -0.78 4.15 0.00 -1.65 -1.01 119.26 121.78 1npf h ALA 127 Ca 0.15 -0.17 -0.05 0.00 0.00 0.00 0.00 54.91 54.85 1npf h ALA 127 Cb -0.02 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.53 1npf h ALA 127 CO -0.03 0.32 0.30 0.37 0.00 0.00 0.00 179.25 180.21 1npf h GLN 128 N 0.72 1.18 -0.49 0.00 4.15 -0.51 -0.96 115.11 119.20 1npf h GLN 128 Ca 0.17 -0.22 -0.01 0.00 0.77 0.00 0.00 58.65 59.36 1npf h GLN 128 Cb 0.22 -0.19 -0.02 0.00 0.21 0.00 0.00 27.48 27.70 1npf h GLN 128 CO -0.01 0.96 0.26 0.78 -1.93 0.00 0.00 178.83 178.89 1npf h GLY 129 N 1.14 0.73 0.73 2.39 0.00 -0.85 0.32 103.07 107.53 1npf h GLY 129 Ca 0.26 -0.33 -0.00 0.00 0.00 0.00 0.00 47.33 47.25 1npf h GLY 129 CO -0.02 0.32 0.00 0.00 0.00 0.00 0.00 176.54 176.84 1npf h ALA 130 N 1.11 0.04 -0.91 3.60 0.00 -0.94 -2.19 119.26 119.98 1npf h ALA 130 Ca 0.17 -0.15 -0.00 0.00 0.00 0.00 0.00 54.91 54.93 1npf h ALA 130 Cb 0.06 -0.01 -0.04 0.00 0.00 0.00 0.00 17.79 17.79 1npf h ALA 130 CO -0.03 -0.30 0.56 1.98 0.00 0.00 0.00 179.25 181.47 1npf h MET 131 N -0.22 1.22 -0.55 0.00 -1.53 -1.12 -1.61 114.93 111.11 1npf h MET 131 Ca 0.01 -0.10 -0.02 0.00 -3.44 0.00 0.00 59.70 56.15 1npf h MET 131 Cb 0.30 -0.26 -0.03 0.00 -0.55 0.00 0.00 31.60 31.06 1npf h MET 131 CO 0.00 0.84 0.26 1.15 0.14 0.00 0.00 176.91 179.30 1npf h THR 132 N 1.24 1.20 -0.60 -0.77 2.02 -0.85 -1.00 112.91 114.17 1npf h THR 132 Ca 0.33 -0.59 -0.05 0.00 0.77 0.00 0.00 66.41 66.88 1npf h THR 132 Cb -0.08 0.57 -0.03 0.00 -1.74 0.00 0.00 68.15 66.88 1npf h THR 132 CO -0.06 0.23 0.18 0.11 0.37 0.00 0.00 175.52 176.35 1npf h LYS 133 N 0.74 0.91 -0.50 6.66 1.57 -0.86 -0.81 116.57 124.28 1npf h LYS 133 Ca 0.19 -0.17 -0.10 0.00 -1.87 0.00 0.00 60.65 58.70 1npf h LYS 133 Cb 0.13 -0.14 -0.02 0.00 0.08 0.00 0.00 32.23 32.28 1npf h LYS 133 CO -0.02 0.78 -0.07 0.00 -0.57 0.00 0.00 179.45 179.57 1npf h ALA 134 N 1.32 0.68 -0.10 3.86 0.00 -0.90 -1.14 119.26 122.99 1npf h ALA 134 Ca 0.20 -0.32 -0.11 0.00 0.00 0.00 0.00 54.91 54.68 1npf h ALA 134 Cb 0.26 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 1npf h ALA 134 CO -0.01 0.55 -0.41 -0.07 0.00 0.00 0.00 179.25 179.31 1npf h LEU 135 N 0.79 0.22 -0.26 0.00 3.38 -0.91 -1.79 115.31 116.73 1npf h LEU 135 Ca 0.13 -0.09 -0.20 0.00 0.09 0.00 0.00 57.88 57.81 1npf h LEU 135 Cb 0.61 -0.06 0.00 0.00 0.09 0.00 0.00 40.66 41.31 1npf h LEU 135 CO 0.04 0.62 -0.71 -0.33 0.09 0.00 0.00 178.44 178.14 1npf h GLU 136 N 0.18 0.70 -0.35 1.13 5.08 -0.94 -0.99 114.58 119.40 1npf h GLU 136 Ca 0.02 -0.54 -0.01 0.00 -1.00 0.00 0.00 59.36 57.82 1npf h GLU 136 Cb 0.81 0.10 -0.02 0.00 0.50 0.00 0.00 28.75 30.15 1npf h GLU 136 CO 0.06 1.16 0.18 1.25 -1.00 0.00 0.00 179.01 180.67 1npf h LEU 137 N 0.50 0.44 0.20 1.33 5.85 -1.01 0.51 115.31 123.12 1npf h LEU 137 Ca -0.03 -0.10 0.01 0.00 0.84 0.00 0.00 57.88 58.60 1npf h LEU 137 Cb 1.32 -0.11 -0.03 0.00 0.37 0.00 0.00 40.66 42.21 1npf h LEU 137 CO 0.14 0.41 -0.27 0.15 -0.34 0.00 0.00 178.44 178.53 1npf h PHE 138 N 0.43 -0.71 -0.96 1.25 3.57 -1.28 0.98 116.94 120.22 1npf h PHE 138 Ca 0.12 0.01 0.01 0.00 3.53 0.00 0.00 57.97 61.64 1npf h PHE 138 Cb 0.07 0.29 -0.05 0.00 2.79 0.00 0.00 35.95 39.05 1npf h PHE 138 CO -0.03 -0.38 0.63 -0.09 -2.23 0.00 0.00 178.31 176.22 1npf h ARG 139 N -0.52 1.25 -0.39 1.11 2.43 -0.92 -1.72 114.38 115.61 1npf h ARG 139 Ca 0.01 -0.08 -0.14 0.00 -0.81 0.00 0.00 59.98 58.96 1npf h ARG 139 Cb 0.51 -0.28 -0.01 0.00 -0.42 0.00 0.00 29.97 29.77 1npf h ARG 139 CO -0.10 0.83 -0.32 -0.97 -1.51 0.00 0.00 179.97 177.89 1npf h ASN 140 N 1.29 0.93 0.41 -3.80 -1.24 0.42 -0.61 115.58 112.97 1npf h ASN 140 Ca 0.36 -0.39 -0.11 0.00 0.71 0.00 0.00 56.30 56.86 1npf h ASN 140 Cb -0.13 -0.26 -0.01 0.00 0.73 0.00 0.00 38.32 38.65 1npf h ASN 140 CO -0.08 1.17 -0.49 0.44 -1.29 0.00 0.00 177.43 177.18 1npf h ASP 141 N 0.74 0.10 -0.23 1.15 3.32 -0.48 -2.09 116.42 118.94 1npf h ASP 141 Ca 0.08 -0.05 -0.14 0.00 0.02 0.00 0.00 57.03 56.94 1npf h ASP 141 Cb 0.89 -0.03 -0.00 0.00 0.22 0.00 0.00 39.33 40.41 1npf h ASP 141 CO 0.08 0.58 -0.39 0.40 -1.72 0.00 0.00 179.24 178.18 1npf h ILE 142 N 0.08 1.32 -0.72 0.35 2.04 -1.15 -2.98 117.51 116.44 1npf h ILE 142 Ca 0.00 -1.60 0.09 0.00 1.00 0.00 0.00 64.86 64.34 1npf h ILE 142 Cb 0.89 1.78 -0.05 0.00 -0.74 0.00 0.00 36.82 38.70 1npf h ILE 142 CO 0.07 0.50 0.47 0.00 0.00 0.00 0.00 178.15 179.20 1npf h ALA 143 N 0.63 1.80 -0.49 1.87 0.00 -0.80 0.42 119.26 122.69 1npf h ALA 143 Ca 0.02 -0.01 -0.04 0.00 0.00 0.00 0.00 54.91 54.87 1npf h ALA 143 Cb 0.99 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.60 1npf h ALA 143 CO 0.09 0.06 0.14 0.00 0.00 0.00 0.00 179.25 179.54 1npf h ALA 144 N 1.63 0.64 -0.20 0.00 0.00 -1.25 -1.19 119.26 118.89 1npf h ALA 144 Ca 0.33 -0.19 -0.09 0.00 0.00 0.00 0.00 54.91 54.96 1npf h ALA 144 Cb 0.40 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 1npf h ALA 144 CO -0.11 0.31 -0.25 0.87 0.00 0.00 0.00 179.25 180.07 1npf h LYS 145 N 0.66 0.36 -0.54 0.00 1.79 -1.02 -2.10 116.57 115.73 1npf h LYS 145 Ca 0.16 -0.13 -0.07 0.00 -2.18 0.00 0.00 60.65 58.43 1npf h LYS 145 Cb 0.30 -0.03 -0.02 0.00 -1.58 0.00 0.00 32.23 30.90 1npf h LYS 145 CO -0.00 0.59 0.06 1.88 -1.08 0.00 0.00 179.45 180.91 1npf h TYR 146 N 0.33 0.98 -0.41 -1.35 -1.99 -0.55 -2.04 116.97 111.94 1npf h TYR 146 Ca 0.05 -0.15 -0.08 0.00 2.00 0.00 0.00 58.73 60.55 1npf h TYR 146 Cb 0.62 -0.26 -0.02 0.00 2.00 0.00 0.00 36.73 39.07 1npf h TYR 146 CO 0.02 0.88 -0.09 -0.22 -0.00 0.00 0.00 178.16 178.74 1npf h LYS 147 N 0.80 0.71 -0.53 4.88 3.64 -0.92 0.21 116.57 125.35 1npf h LYS 147 Ca 0.16 -0.22 0.04 0.00 -1.27 0.00 0.00 60.65 59.37 1npf h LYS 147 Cb 0.44 -0.07 -0.04 0.00 -0.41 0.00 0.00 32.23 32.15 1npf h LYS 147 CO 0.02 0.78 0.29 1.49 -2.27 0.00 0.00 179.45 179.76 1npf h GLU 148 N 0.65 0.54 0.00 1.90 4.81 -1.08 -1.15 114.58 120.25 1npf h GLU 148 Ca 0.12 -0.03 0.00 0.00 -0.13 0.00 0.00 59.36 59.31 1npf h GLU 148 Cb 0.54 -0.12 0.00 0.00 0.63 0.00 0.00 28.75 29.79 1npf h GLU 148 CO 0.03 0.36 0.00 1.28 -0.73 0.00 0.00 179.01 179.95 1npf n LEU 149 N -4.85 0.31 -1.02 1.64 4.77 -0.80 -4.91 117.00 112.15 1npf n LEU 149 Ca 0.05 0.53 -0.11 0.00 -0.03 0.00 0.00 56.01 56.45 1npf n LEU 149 Cb 0.13 -0.43 -0.03 0.00 -2.33 0.00 0.00 43.42 40.75 1npf n LEU 149 CO 0.30 -0.08 -0.12 0.61 -1.33 0.00 0.00 177.39 176.77 1npf n GLY 150 N 1.40 0.71 3.74 -0.72 0.00 0.56 -4.98 105.19 105.91 1npf n GLY 150 Ca 0.06 -0.48 -0.40 0.00 0.00 0.00 0.00 46.02 45.21 1npf n GLY 150 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1npf s PHE 151 N -2.47 3.71 0.00 1.61 5.36 -0.25 -5.00 117.98 120.94 1npf s PHE 151 Ca 0.00 1.41 0.00 0.00 -0.96 0.00 0.00 56.93 57.38 1npf s PHE 151 Cb 0.00 -2.80 0.00 0.00 -0.34 0.00 0.00 43.02 39.88 1npf s PHE 151 CO 0.00 0.25 0.49 1.04 -1.46 0.00 0.00 175.22 175.54