#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2aa1 s LEU 2 N 0.00 4.22 0.83 1.04 1.43 -1.26 -5.06 118.68 119.88 2aa1 s LEU 2 Ca 0.00 1.03 -0.10 0.00 -1.03 0.00 0.00 54.13 54.03 2aa1 s LEU 2 Cb 0.00 -3.02 0.14 0.00 0.03 0.00 0.00 46.19 43.34 2aa1 s LEU 2 CO 0.00 -0.22 1.16 -0.94 0.23 0.00 0.00 176.35 176.58 2aa1 s SER 3 N 1.00 3.92 0.35 2.29 1.04 -1.26 -4.85 113.70 116.19 2aa1 s SER 3 Ca 0.34 0.22 0.06 0.00 0.48 0.00 0.00 55.95 57.05 2aa1 s SER 3 Cb -0.17 -0.52 0.65 0.00 0.10 0.00 0.00 66.02 66.08 2aa1 s SER 3 CO 0.14 -2.19 1.87 0.44 0.98 0.00 0.00 173.24 174.47 2aa1 h ASP 4 N -1.09 0.37 -0.37 7.02 3.32 -1.99 -1.14 116.42 122.53 2aa1 h ASP 4 Ca -0.43 -0.08 -0.03 0.00 0.02 0.00 0.00 57.03 56.51 2aa1 h ASP 4 Cb 1.27 -0.10 -0.02 0.00 0.22 0.00 0.00 39.33 40.71 2aa1 h ASP 4 CO 0.46 0.51 0.11 0.50 -1.72 0.00 0.00 179.24 179.10 2aa1 h LYS 5 N 0.37 0.58 -0.27 3.56 3.64 -1.99 -1.47 116.57 120.98 2aa1 h LYS 5 Ca 0.07 -0.13 -0.00 0.00 -1.27 0.00 0.00 60.65 59.32 2aa1 h LYS 5 Cb 0.41 -0.08 -0.01 0.00 -0.41 0.00 0.00 32.23 32.13 2aa1 h LYS 5 CO 0.02 0.60 0.15 -0.44 -2.27 0.00 0.00 179.45 177.52 2aa1 h ASP 6 N 0.45 0.33 -0.57 4.20 3.32 -1.77 -1.46 116.42 120.93 2aa1 h ASP 6 Ca 0.12 -0.07 0.01 0.00 0.02 0.00 0.00 57.03 57.11 2aa1 h ASP 6 Cb 0.27 -0.08 -0.03 0.00 0.22 0.00 0.00 39.33 39.70 2aa1 h ASP 6 CO -0.00 0.31 0.37 0.11 -1.72 0.00 0.00 179.24 178.30 2aa1 h LYS 7 N 0.33 0.72 -0.67 3.56 1.57 -1.08 -0.45 116.57 120.55 2aa1 h LYS 7 Ca 0.10 -0.04 -0.08 0.00 -1.87 0.00 0.00 60.65 58.76 2aa1 h LYS 7 Cb 0.04 -0.16 -0.03 0.00 0.08 0.00 0.00 32.23 32.16 2aa1 h LYS 7 CO -0.02 0.48 0.12 0.00 -0.57 0.00 0.00 179.45 179.46 2aa1 h ALA 8 N 1.22 0.88 -0.45 3.86 0.00 -1.16 -0.95 119.26 122.66 2aa1 h ALA 8 Ca 0.21 -0.26 -0.02 0.00 0.00 0.00 0.00 54.91 54.84 2aa1 h ALA 8 Cb -0.06 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.46 2aa1 h ALA 8 CO -0.06 0.64 0.21 0.00 0.00 0.00 0.00 179.25 180.03 2aa1 h ALA 9 N 1.05 0.58 -0.25 0.00 0.00 -0.75 0.34 119.26 120.23 2aa1 h ALA 9 Ca 0.20 -0.12 -0.08 0.00 0.00 0.00 0.00 54.91 54.91 2aa1 h ALA 9 Cb 0.42 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.03 2aa1 h ALA 9 CO 0.01 0.16 -0.14 0.28 0.00 0.00 0.00 179.25 179.56 2aa1 h VAL 10 N 0.59 1.30 -0.69 0.00 2.07 -0.96 -1.00 116.25 117.56 2aa1 h VAL 10 Ca 0.15 -1.23 -0.00 0.00 0.82 0.00 0.00 66.70 66.44 2aa1 h VAL 10 Cb 0.14 1.56 -0.03 0.00 -1.52 0.00 0.00 31.29 31.44 2aa1 h VAL 10 CO -0.02 0.39 0.42 0.03 0.02 0.00 0.00 177.57 178.41 2aa1 h ARG 11 N 0.27 0.93 -0.34 1.57 3.08 -1.06 0.62 114.38 119.44 2aa1 h ARG 11 Ca 0.05 -0.08 -0.04 0.00 0.07 0.00 0.00 59.98 59.99 2aa1 h ARG 11 Cb 0.65 -0.20 -0.01 0.00 0.08 0.00 0.00 29.97 30.49 2aa1 h ARG 11 CO 0.04 0.65 0.06 0.00 -1.07 0.00 0.00 179.97 179.65 2aa1 h ALA 12 N 1.22 0.46 -0.25 0.04 0.00 -0.87 -0.22 119.26 119.63 2aa1 h ALA 12 Ca 0.25 -0.20 -0.01 0.00 0.00 0.00 0.00 54.91 54.94 2aa1 h ALA 12 Cb -0.05 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.60 2aa1 h ALA 12 CO -0.05 0.16 0.11 1.25 0.00 0.00 0.00 179.25 180.72 2aa1 h LEU 13 N 0.40 0.34 -1.39 0.00 5.85 -0.92 -2.47 115.31 117.13 2aa1 h LEU 13 Ca 0.10 -0.14 -0.02 0.00 0.84 0.00 0.00 57.88 58.66 2aa1 h LEU 13 Cb 0.35 -0.09 -0.02 0.00 0.37 0.00 0.00 40.66 41.27 2aa1 h LEU 13 CO 0.01 0.39 0.18 -0.25 -0.34 0.00 0.00 178.44 178.43 2aa1 h TRP 14 N 0.27 0.59 -1.00 1.25 2.91 -0.78 -0.26 115.95 118.93 2aa1 h TRP 14 Ca 0.09 -0.02 0.06 0.00 1.13 0.00 0.00 58.89 60.15 2aa1 h TRP 14 Cb 0.15 -0.19 -0.06 0.00 -0.51 0.00 0.00 29.16 28.55 2aa1 h TRP 14 CO -0.01 0.46 0.65 1.03 -1.03 0.00 0.00 178.44 179.53 2aa1 h SER 15 N 0.59 1.05 0.08 2.65 0.87 -0.59 0.35 113.55 118.55 2aa1 h SER 15 Ca 0.15 0.00 -0.17 0.00 -1.23 0.00 0.00 61.79 60.54 2aa1 h SER 15 Cb 0.10 -0.22 0.02 0.00 -0.44 0.00 0.00 62.40 61.86 2aa1 h SER 15 CO -0.02 0.68 -0.71 0.11 -0.53 0.00 0.00 176.83 176.37 2aa1 h LYS 16 N 1.20 0.34 0.00 2.24 1.57 -0.85 -3.39 116.57 117.68 2aa1 h LYS 16 Ca 0.42 -0.47 0.00 0.00 -1.87 0.00 0.00 60.65 58.73 2aa1 h LYS 16 Cb 0.12 0.16 0.00 0.00 0.08 0.00 0.00 32.23 32.59 2aa1 h LYS 16 CO -0.16 1.18 -1.04 0.44 -0.57 0.00 0.00 179.45 179.30 2aa1 n ILE 17 N -4.17 0.20 -0.34 1.86 -5.35 -0.24 -4.50 119.36 106.80 2aa1 n ILE 17 Ca -0.12 -0.27 0.24 0.00 -0.27 0.00 0.00 62.75 62.33 2aa1 n ILE 17 Cb 0.75 0.16 0.51 0.00 -1.74 0.00 0.00 39.64 39.33 2aa1 n ILE 17 CO 0.00 0.00 0.00 1.23 -1.76 0.00 0.00 176.55 176.02 2aa1 h GLY 18 N 4.50 1.36 1.83 3.28 0.00 -0.49 0.68 103.07 114.22 2aa1 h GLY 18 Ca 0.00 -0.21 0.02 0.00 0.00 0.00 0.00 47.33 47.14 2aa1 h GLY 18 CO 0.00 -0.21 0.07 0.07 0.00 0.00 0.00 176.54 176.47 2aa1 h LYS 19 N 0.36 0.00 -0.49 4.80 2.10 -1.82 -1.99 116.57 119.53 2aa1 h LYS 19 Ca 0.64 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 59.29 2aa1 h LYS 19 Cb 1.65 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.98 2aa1 h LYS 19 CO -0.36 0.00 0.00 0.43 -2.00 0.00 0.00 179.45 177.52 2aa1 n SER 20 N -3.80 5.26 -0.25 7.07 7.64 0.23 -4.71 113.62 125.05 2aa1 n SER 20 Ca -0.02 -2.96 0.03 0.00 1.01 0.00 0.00 58.87 56.93 2aa1 n SER 20 Cb 0.16 -0.65 0.16 0.00 -1.01 0.00 0.00 64.21 62.87 2aa1 n SER 20 CO 0.00 0.00 0.00 0.77 -3.01 0.00 0.00 175.04 172.80 2aa1 h SER 21 N 3.41 0.39 0.00 6.43 4.64 -1.43 -0.46 113.55 126.52 2aa1 h SER 21 Ca 0.00 0.08 0.02 0.00 -0.47 0.00 0.00 61.79 61.42 2aa1 h SER 21 Cb 1.84 0.03 -0.02 0.00 -0.31 0.00 0.00 62.40 63.94 2aa1 h SER 21 CO 0.42 0.19 -0.12 0.44 -0.87 0.00 0.00 176.83 176.90 2aa1 h ASP 22 N 0.53 -0.34 -0.81 4.97 5.19 -1.86 -0.02 116.42 124.08 2aa1 h ASP 22 Ca 0.38 0.05 -0.00 0.00 -0.62 0.00 0.00 57.03 56.84 2aa1 h ASP 22 Cb 0.49 0.15 -0.04 0.00 0.18 0.00 0.00 39.33 40.10 2aa1 h ASP 22 CO -0.33 -0.17 0.49 0.00 -3.12 0.00 0.00 179.24 176.11 2aa1 h ALA 23 N 0.76 1.03 -0.51 3.45 0.00 -1.78 -1.39 119.26 120.82 2aa1 h ALA 23 Ca 0.04 -0.09 -0.00 0.00 0.00 0.00 0.00 54.91 54.86 2aa1 h ALA 23 Cb 0.26 -0.33 -0.02 0.00 0.00 0.00 0.00 17.79 17.69 2aa1 h ALA 23 CO -0.12 0.50 0.30 0.82 0.00 0.00 0.00 179.25 180.75 2aa1 h ILE 24 N 1.11 1.16 -0.46 0.00 2.04 -0.70 -0.76 117.51 119.91 2aa1 h ILE 24 Ca 0.29 -0.37 -0.04 0.00 1.00 0.00 0.00 64.86 65.73 2aa1 h ILE 24 Cb -0.04 0.48 -0.02 0.00 -0.74 0.00 0.00 36.82 36.50 2aa1 h ILE 24 CO -0.05 0.17 0.12 1.23 0.00 0.00 0.00 178.15 179.61 2aa1 h GLY 25 N 0.69 0.78 0.93 5.37 0.00 -0.61 0.10 103.07 110.33 2aa1 h GLY 25 Ca 0.18 -0.49 -0.00 0.00 0.00 0.00 0.00 47.33 47.03 2aa1 h GLY 25 CO -0.03 0.45 0.02 -0.57 0.00 0.00 0.00 176.54 176.41 2aa1 h ASN 26 N 0.61 0.05 -0.39 0.19 -0.00 -1.10 -1.90 115.58 113.04 2aa1 h ASN 26 Ca 0.14 -0.07 -0.01 0.00 -0.00 0.00 0.00 56.30 56.36 2aa1 h ASN 26 Cb 0.31 -0.01 -0.02 0.00 -0.00 0.00 0.00 38.32 38.60 2aa1 h ASN 26 CO 0.00 0.11 0.20 -0.78 -0.00 0.00 0.00 177.43 176.95 2aa1 h ASP 27 N -0.01 0.51 -0.01 1.15 1.82 -0.99 -1.28 116.42 117.61 2aa1 h ASP 27 Ca 0.01 -0.12 0.00 0.00 -0.39 0.00 0.00 57.03 56.54 2aa1 h ASP 27 Cb 0.07 -0.13 -0.00 0.00 0.68 0.00 0.00 39.33 39.94 2aa1 h ASP 27 CO -0.00 0.48 -0.01 0.00 -1.61 0.00 0.00 179.24 178.10 2aa1 h ALA 28 N 1.05 -0.00 -0.13 -0.78 0.00 -0.69 -1.23 119.26 117.47 2aa1 h ALA 28 Ca 0.14 0.00 -0.12 0.00 0.00 0.00 0.00 54.91 54.93 2aa1 h ALA 28 Cb 0.10 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 2aa1 h ALA 28 CO -0.02 -0.50 -0.45 -0.07 0.00 0.00 0.00 179.25 178.21 2aa1 h LEU 29 N -0.01 0.32 -0.66 0.00 3.38 -1.33 -1.49 115.31 115.53 2aa1 h LEU 29 Ca 0.01 -0.15 -0.08 0.00 0.09 0.00 0.00 57.88 57.75 2aa1 h LEU 29 Cb 0.02 -0.09 -0.03 0.00 0.09 0.00 0.00 40.66 40.65 2aa1 h LEU 29 CO -0.01 0.73 0.11 0.28 0.09 0.00 0.00 178.44 179.64 2aa1 h SER 30 N 0.25 1.04 -0.26 -0.43 0.02 -1.01 -2.16 113.55 111.00 2aa1 h SER 30 Ca 0.02 -0.26 -0.04 0.00 -0.84 0.00 0.00 61.79 60.67 2aa1 h SER 30 Cb 0.89 -0.28 -0.01 0.00 0.14 0.00 0.00 62.40 63.14 2aa1 h SER 30 CO 0.07 1.03 0.02 0.03 -1.14 0.00 0.00 176.83 176.85 2aa1 h ARG 31 N 1.01 0.45 -0.26 3.45 3.08 -1.03 -2.91 114.38 118.17 2aa1 h ARG 31 Ca 0.20 -0.13 0.06 0.00 0.07 0.00 0.00 59.98 60.18 2aa1 h ARG 31 Cb 0.43 -0.05 -0.06 0.00 0.08 0.00 0.00 29.97 30.37 2aa1 h ARG 31 CO 0.01 0.60 -0.15 1.98 -1.07 0.00 0.00 179.97 181.34 2aa1 h MET 32 N 0.25 -0.13 0.00 0.04 4.05 -1.01 0.22 114.93 118.34 2aa1 h MET 32 Ca 0.08 0.01 -0.03 0.00 -0.28 0.00 0.00 59.70 59.48 2aa1 h MET 32 Cb 0.38 0.03 -0.00 0.00 -0.80 0.00 0.00 31.60 31.21 2aa1 h MET 32 CO 0.01 -0.08 -0.13 -0.84 0.23 0.00 0.00 176.91 176.09 2aa1 h ILE 33 N -0.13 0.35 0.00 1.77 3.07 -1.42 0.16 117.51 121.31 2aa1 h ILE 33 Ca 0.14 -0.84 -0.04 0.00 1.55 0.00 0.00 64.86 65.67 2aa1 h ILE 33 Cb 0.35 1.63 -0.01 0.00 -0.27 0.00 0.00 36.82 38.52 2aa1 h ILE 33 CO -0.34 0.13 -0.34 0.58 -1.05 0.00 0.00 178.15 177.13 2aa1 h VAL 34 N 0.00 0.65 -0.23 0.16 2.07 -1.18 -3.23 116.25 114.50 2aa1 h VAL 34 Ca -0.00 -1.58 -0.14 0.00 0.82 0.00 0.00 66.70 65.80 2aa1 h VAL 34 Cb 0.62 1.32 -0.01 0.00 -1.52 0.00 0.00 31.29 31.70 2aa1 h VAL 34 CO 0.02 0.22 -0.45 0.58 0.02 0.00 0.00 177.57 177.96 2aa1 h VAL 35 N -1.00 1.31 -2.51 2.57 2.07 -0.65 -3.34 116.25 114.70 2aa1 h VAL 35 Ca -0.06 -1.64 -0.60 0.00 0.82 0.00 0.00 66.70 65.22 2aa1 h VAL 35 Cb 0.61 1.61 -0.41 0.00 -1.52 0.00 0.00 31.29 31.58 2aa1 h VAL 35 CO -0.04 0.52 -0.67 -1.22 0.02 0.00 0.00 177.57 176.18 2aa1 n TYR 36 N -4.01 2.76 0.33 1.57 4.02 0.56 -4.95 117.16 117.44 2aa1 n TYR 36 Ca -0.02 -4.09 0.17 0.00 -0.01 0.00 0.00 57.90 53.94 2aa1 n TYR 36 Cb 0.54 -0.50 0.88 0.00 -0.02 0.00 0.00 39.34 40.25 2aa1 n TYR 36 CO 0.00 0.00 0.00 -1.00 -1.01 0.00 0.00 176.86 174.85 2aa1 h PRO 37 N 4.70 0.00 0.00 -0.72 0.13 -1.69 -1.50 132.00 132.93 2aa1 h PRO 37 Ca 0.17 0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 65.27 2aa1 h PRO 37 Cb 0.73 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 31.86 2aa1 h PRO 37 CO 0.72 0.00 -0.18 -0.56 -0.23 0.00 0.00 178.00 177.75 2aa1 h GLN 38 N 0.00 0.00 0.00 0.86 -0.00 -1.90 -2.55 115.11 111.53 2aa1 h GLN 38 Ca 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.66 2aa1 h GLN 38 Cb 0.57 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 28.05 2aa1 h GLN 38 CO -0.00 0.18 0.00 1.79 -0.00 0.00 0.00 178.83 180.80 2aa1 h THR 39 N 0.00 0.00 0.00 1.86 1.35 -1.58 -3.03 112.91 111.51 2aa1 h THR 39 Ca -0.00 -0.25 0.00 0.00 -0.55 0.00 0.00 66.41 65.61 2aa1 h THR 39 Cb 0.48 1.07 0.00 0.00 -1.73 0.00 0.00 68.15 67.97 2aa1 h THR 39 CO 0.02 0.00 0.00 0.11 -0.25 0.00 0.00 175.52 175.40 2aa1 h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.66 -2.86 116.57 118.34 2aa1 h LYS 40 Ca 0.00 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.77 2aa1 h LYS 40 Cb 0.30 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.61 2aa1 h LYS 40 CO 0.00 0.00 -0.02 -0.84 -0.57 0.00 0.00 179.45 178.02 2aa1 h ILE 41 N 0.00 0.75 0.00 1.86 -0.00 -1.76 -0.48 117.51 117.88 2aa1 h ILE 41 Ca 0.00 -0.09 0.00 0.00 -0.00 0.00 0.00 64.86 64.77 2aa1 h ILE 41 Cb 0.16 1.05 0.00 0.00 -0.00 0.00 0.00 36.82 38.03 2aa1 h ILE 41 CO 0.00 0.02 0.00 -1.22 -0.00 0.00 0.00 178.15 176.95 2aa1 n TYR 42 N -4.12 0.30 -1.08 0.16 4.01 -1.08 -2.84 117.16 112.51 2aa1 n TYR 42 Ca -0.03 0.10 0.09 0.00 -0.16 0.00 0.00 57.90 57.90 2aa1 n TYR 42 Cb 0.11 -0.66 0.17 0.00 -0.31 0.00 0.00 39.34 38.65 2aa1 n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 2aa1 n PHE 43 N -1.76 0.24 0.32 -0.72 3.72 -0.20 -4.69 117.46 114.37 2aa1 n PHE 43 Ca 0.05 -1.00 0.21 0.00 -0.05 0.00 0.00 57.45 56.66 2aa1 n PHE 43 Cb 0.29 -0.20 1.09 0.00 -0.94 0.00 0.00 39.48 39.72 2aa1 n PHE 43 CO 0.00 0.00 0.00 0.66 -0.05 0.00 0.00 176.76 177.37 2aa1 h SER 44 N 0.47 0.00 0.70 4.37 4.64 -1.37 -1.06 113.55 121.30 2aa1 h SER 44 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 2aa1 h SER 44 Cb 1.11 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.20 2aa1 h SER 44 CO 0.06 0.00 -0.11 0.00 -0.87 0.00 0.00 176.83 175.91 2aa1 n HIS 45 N -3.01 0.00 -2.05 4.77 1.44 -1.26 -4.87 115.22 110.24 2aa1 n HIS 45 Ca -0.02 0.00 -0.31 0.00 -2.01 0.00 0.00 57.72 55.38 2aa1 n HIS 45 Cb 0.11 -0.35 -0.00 0.00 0.12 0.00 0.00 29.99 29.86 2aa1 n HIS 45 CO 0.00 0.00 0.00 -1.58 -2.81 0.00 0.00 176.34 171.95 2aa1 s TRP 46 N -2.81 3.58 0.49 -1.40 0.51 -0.40 -4.95 118.94 113.96 2aa1 s TRP 46 Ca 0.19 1.33 0.15 0.00 -2.12 0.00 0.00 56.10 55.65 2aa1 s TRP 46 Cb 0.19 -2.73 1.16 0.00 -0.81 0.00 0.00 33.47 31.28 2aa1 s TRP 46 CO 0.53 -0.58 2.09 -1.00 -0.51 0.00 0.00 176.95 177.48 2aa1 h PRO 47 N 0.06 0.04 -2.92 4.98 0.13 -1.89 -3.44 132.00 128.96 2aa1 h PRO 47 Ca -0.45 -0.00 0.04 0.00 -0.87 0.00 0.00 66.00 64.72 2aa1 h PRO 47 Cb 1.19 -0.01 -0.09 0.00 0.13 0.00 0.00 31.00 32.22 2aa1 h PRO 47 CO 0.62 0.08 0.25 0.16 -0.23 0.00 0.00 178.00 178.88 2aa1 s ASP 48 N -7.03 -0.40 -0.44 1.44 -4.77 -1.26 -5.12 116.67 99.09 2aa1 s ASP 48 Ca -0.05 -0.28 0.02 0.00 -3.30 0.00 0.00 52.55 48.94 2aa1 s ASP 48 Cb 0.17 0.64 0.14 0.00 -1.09 0.00 0.00 42.92 42.77 2aa1 s ASP 48 CO 0.68 -1.11 0.26 -0.69 0.70 0.00 0.00 175.17 175.02 2aa1 s VAL 49 N -3.76 1.11 0.05 2.11 1.01 -1.26 -4.99 120.40 114.68 2aa1 s VAL 49 Ca 0.06 -2.52 0.05 0.00 0.00 0.00 0.00 61.98 59.57 2aa1 s VAL 49 Cb -0.03 -1.78 -0.02 0.00 0.00 0.00 0.00 36.38 34.55 2aa1 s VAL 49 CO -0.03 -0.97 -0.13 0.42 0.00 0.00 0.00 175.10 174.39 2aa1 s THR 50 N 0.33 1.05 0.31 3.92 -4.23 -1.26 -5.09 115.64 110.68 2aa1 s THR 50 Ca 0.20 -1.12 -0.29 0.00 -1.18 0.00 0.00 61.69 59.30 2aa1 s THR 50 Cb -0.19 -0.99 -0.13 0.00 1.34 0.00 0.00 72.50 72.53 2aa1 s THR 50 CO -0.03 -0.12 1.29 -2.65 -0.54 0.00 0.00 174.62 172.56 2aa1 n PRO 51 N 1.61 2.02 -1.33 3.99 -0.02 -1.26 -2.45 135.00 137.57 2aa1 n PRO 51 Ca -0.20 0.71 -0.11 0.00 -2.02 0.00 0.00 63.50 61.88 2aa1 n PRO 51 Cb 0.54 -2.29 -0.05 0.00 -0.02 0.00 0.00 33.50 31.69 2aa1 n PRO 51 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2aa1 n GLY 52 N 1.14 1.11 3.87 -1.23 0.00 -1.26 -4.98 105.19 103.82 2aa1 n GLY 52 Ca 0.07 -0.05 -0.31 0.00 0.00 0.00 0.00 46.02 45.73 2aa1 n GLY 52 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2aa1 s SER 53 N -2.47 5.65 0.27 1.61 1.04 -1.03 -4.79 113.70 114.00 2aa1 s SER 53 Ca 0.00 1.30 0.01 0.00 0.48 0.00 0.00 55.95 57.74 2aa1 s SER 53 Cb 0.00 -2.20 0.59 0.00 0.10 0.00 0.00 66.02 64.51 2aa1 s SER 53 CO 0.00 -1.23 1.77 -0.65 0.98 0.00 0.00 173.24 174.11 2aa1 h PRO 54 N -0.57 0.65 -0.43 4.02 0.11 -1.94 0.61 132.00 134.45 2aa1 h PRO 54 Ca -0.45 -0.04 -0.02 0.00 0.11 0.00 0.00 66.00 65.61 2aa1 h PRO 54 Cb 1.23 -0.15 -0.02 0.00 0.11 0.00 0.00 31.00 32.17 2aa1 h PRO 54 CO 0.62 0.43 0.20 -0.91 -0.21 0.00 0.00 178.00 178.13 2aa1 h ASN 55 N 0.67 0.57 -0.65 -2.05 2.35 -1.93 -1.06 115.58 113.47 2aa1 h ASN 55 Ca 0.50 -0.14 -0.08 0.00 -0.55 0.00 0.00 56.30 56.03 2aa1 h ASN 55 Cb 0.72 -0.15 -0.03 0.00 0.05 0.00 0.00 38.32 38.92 2aa1 h ASN 55 CO -0.37 0.54 0.09 0.40 -1.65 0.00 0.00 177.43 176.45 2aa1 h ILE 56 N 0.55 1.26 -0.41 2.81 1.08 -1.52 0.14 117.51 121.42 2aa1 h ILE 56 Ca 0.15 -1.05 -0.04 0.00 -0.39 0.00 0.00 64.86 63.53 2aa1 h ILE 56 Cb 0.13 0.67 -0.02 0.00 -3.07 0.00 0.00 36.82 34.54 2aa1 h ILE 56 CO -0.02 0.39 0.12 0.11 -0.69 0.00 0.00 178.15 178.07 2aa1 h LYS 57 N 1.00 0.65 -0.42 2.37 1.57 -0.74 0.20 116.57 121.20 2aa1 h LYS 57 Ca 0.20 -0.14 -0.03 0.00 -1.87 0.00 0.00 60.65 58.80 2aa1 h LYS 57 Cb 0.45 -0.09 -0.02 0.00 0.08 0.00 0.00 32.23 32.66 2aa1 h LYS 57 CO 0.01 0.65 0.15 0.00 -0.57 0.00 0.00 179.45 179.70 2aa1 h ALA 58 N 0.97 0.54 -0.09 3.86 0.00 -1.03 -2.00 119.26 121.52 2aa1 h ALA 58 Ca 0.13 -0.15 -0.06 0.00 0.00 0.00 0.00 54.91 54.83 2aa1 h ALA 58 Cb 0.28 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 2aa1 h ALA 58 CO -0.00 0.16 -0.22 1.25 0.00 0.00 0.00 179.25 180.44 2aa1 h HIS 59 N 0.53 0.16 -0.74 0.00 -0.00 -0.77 -2.00 115.15 112.33 2aa1 h HIS 59 Ca 0.14 -0.02 -0.03 0.00 -0.00 0.00 0.00 60.37 60.45 2aa1 h HIS 59 Cb 0.22 -0.04 -0.03 0.00 -0.00 0.00 0.00 27.41 27.55 2aa1 h HIS 59 CO 0.00 0.36 0.33 0.78 -0.00 0.00 0.00 177.93 179.41 2aa1 h GLY 60 N 0.83 1.16 1.29 5.26 0.00 0.09 -1.07 103.07 110.62 2aa1 h GLY 60 Ca 0.02 -0.60 -0.08 0.00 0.00 0.00 0.00 47.33 46.67 2aa1 h GLY 60 CO 0.03 0.57 0.00 0.50 0.00 0.00 0.00 176.54 177.64 2aa1 h LYS 61 N 1.05 0.86 0.15 4.80 1.57 -0.71 -1.35 116.57 122.94 2aa1 h LYS 61 Ca 0.25 -0.24 -0.01 0.00 -1.87 0.00 0.00 60.65 58.78 2aa1 h LYS 61 Cb 0.16 -0.10 0.00 0.00 0.08 0.00 0.00 32.23 32.37 2aa1 h LYS 61 CO -0.03 0.86 -0.07 0.87 -0.57 0.00 0.00 179.45 180.51 2aa1 h LYS 62 N 0.80 -0.19 -0.12 3.15 1.57 -0.79 -0.33 116.57 120.65 2aa1 h LYS 62 Ca 0.15 0.01 -0.00 0.00 -1.87 0.00 0.00 60.65 58.94 2aa1 h LYS 62 Cb 0.47 0.04 -0.01 0.00 0.08 0.00 0.00 32.23 32.82 2aa1 h LYS 62 CO 0.02 0.03 0.07 0.28 -0.57 0.00 0.00 179.45 179.28 2aa1 h VAL 63 N -0.39 1.09 0.00 0.50 2.07 -1.15 -1.13 116.25 117.23 2aa1 h VAL 63 Ca -0.02 -0.24 -0.03 0.00 0.82 0.00 0.00 66.70 67.23 2aa1 h VAL 63 Cb 0.31 1.03 -0.00 0.00 -1.52 0.00 0.00 31.29 31.10 2aa1 h VAL 63 CO 0.03 0.08 -0.14 0.24 0.02 0.00 0.00 177.57 177.80 2aa1 h MET 64 N 0.11 0.00 -0.18 1.57 2.86 -1.28 -0.12 114.93 117.88 2aa1 h MET 64 Ca 0.04 0.00 -0.16 0.00 -2.06 0.00 0.00 59.70 57.53 2aa1 h MET 64 Cb 0.07 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.72 2aa1 h MET 64 CO -0.01 0.14 -0.54 0.78 1.06 0.00 0.00 176.91 178.34 2aa1 h GLY 65 N 1.22 0.59 1.03 8.32 0.00 -0.48 0.05 103.07 113.80 2aa1 h GLY 65 Ca -0.00 -0.68 -0.10 0.00 0.00 0.00 0.00 47.33 46.55 2aa1 h GLY 65 CO 0.02 0.61 -0.11 -1.33 0.00 0.00 0.00 176.54 175.73 2aa1 h GLY 66 N 1.08 0.96 0.99 4.60 0.00 0.16 -1.67 103.07 109.18 2aa1 h GLY 66 Ca 0.01 -0.79 -0.04 0.00 0.00 0.00 0.00 47.33 46.51 2aa1 h GLY 66 CO 0.10 0.72 0.19 -2.22 0.00 0.00 0.00 176.54 175.33 2aa1 h ILE 67 N 0.72 1.23 -0.71 2.60 1.08 -0.92 -0.20 117.51 121.32 2aa1 h ILE 67 Ca 0.12 -0.76 0.03 0.00 -0.39 0.00 0.00 64.86 63.85 2aa1 h ILE 67 Cb 0.65 0.70 -0.04 0.00 -3.07 0.00 0.00 36.82 35.05 2aa1 h ILE 67 CO 0.04 0.29 0.45 0.00 -0.69 0.00 0.00 178.15 178.24 2aa1 h ALA 68 N 1.04 0.93 -0.67 1.87 0.00 -0.83 -0.31 119.26 121.30 2aa1 h ALA 68 Ca 0.18 -0.03 -0.02 0.00 0.00 0.00 0.00 54.91 55.04 2aa1 h ALA 68 Cb 0.25 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 17.78 2aa1 h ALA 68 CO -0.01 0.24 0.33 1.25 0.00 0.00 0.00 179.25 181.06 2aa1 h LEU 69 N 0.89 0.86 -1.14 0.00 5.85 -0.93 -2.35 115.31 118.49 2aa1 h LEU 69 Ca 0.28 -0.12 -0.01 0.00 0.84 0.00 0.00 57.88 58.87 2aa1 h LEU 69 Cb 0.00 -0.22 -0.03 0.00 0.37 0.00 0.00 40.66 40.78 2aa1 h LEU 69 CO -0.10 0.74 0.38 0.00 -0.34 0.00 0.00 178.44 179.12 2aa1 h ALA 70 N 1.15 1.34 -0.54 1.25 0.00 0.01 0.66 119.26 123.14 2aa1 h ALA 70 Ca 0.23 -0.11 -0.06 0.00 0.00 0.00 0.00 54.91 54.97 2aa1 h ALA 70 Cb 0.10 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.59 2aa1 h ALA 70 CO -0.03 0.53 0.12 0.28 0.00 0.00 0.00 179.25 180.15 2aa1 h VAL 71 N 0.98 1.25 -0.23 0.00 2.07 -0.67 0.22 116.25 119.86 2aa1 h VAL 71 Ca 0.25 -0.91 -0.13 0.00 0.82 0.00 0.00 66.70 66.74 2aa1 h VAL 71 Cb 0.03 0.79 -0.01 0.00 -1.52 0.00 0.00 31.29 30.58 2aa1 h VAL 71 CO -0.04 0.33 -0.39 0.77 0.02 0.00 0.00 177.57 178.26 2aa1 h SER 72 N 0.78 0.56 -0.73 0.57 4.64 -0.91 -2.94 113.55 115.52 2aa1 h SER 72 Ca 0.17 -0.24 -0.21 0.00 -0.47 0.00 0.00 61.79 61.03 2aa1 h SER 72 Cb 0.37 -0.16 -0.13 0.00 -0.31 0.00 0.00 62.40 62.17 2aa1 h SER 72 CO 0.01 0.90 0.27 0.29 -0.87 0.00 0.00 176.83 177.42 2aa1 n LYS 73 N -4.04 3.73 0.15 4.77 4.76 0.17 -4.66 118.16 123.04 2aa1 n LYS 73 Ca -0.02 -3.01 0.18 0.00 -2.87 0.00 0.00 58.31 52.59 2aa1 n LYS 73 Cb 0.50 -2.21 0.78 0.00 -1.84 0.00 0.00 35.03 32.27 2aa1 n LYS 73 CO 0.00 0.00 0.00 0.97 -1.37 0.00 0.00 177.40 177.00 2aa1 h ILE 74 N 2.67 0.48 0.00 -0.18 2.10 -0.38 -0.92 117.51 121.28 2aa1 h ILE 74 Ca 0.26 0.00 -0.05 0.00 1.08 0.00 0.00 64.86 66.16 2aa1 h ILE 74 Cb 2.32 0.77 -0.01 0.00 -1.09 0.00 0.00 36.82 38.81 2aa1 h ILE 74 CO 0.73 0.00 -0.22 0.44 -1.08 0.00 0.00 178.15 178.03 2aa1 h ASP 75 N 0.00 0.00 -1.62 2.19 3.32 -1.86 -3.38 116.42 115.07 2aa1 h ASP 75 Ca 0.14 0.00 -0.33 0.00 0.02 0.00 0.00 57.03 56.86 2aa1 h ASP 75 Cb 0.73 0.00 -0.26 0.00 0.22 0.00 0.00 39.33 40.02 2aa1 h ASP 75 CO -0.00 0.22 -0.69 -0.62 -1.72 0.00 0.00 179.24 176.43 2aa1 s ASP 76 N -6.17 -0.05 0.24 6.45 -1.08 -0.36 -5.02 116.67 110.68 2aa1 s ASP 76 Ca 0.01 -2.11 -0.05 0.00 -0.52 0.00 0.00 52.55 49.87 2aa1 s ASP 76 Cb 0.10 0.89 0.25 0.00 -1.46 0.00 0.00 42.92 42.69 2aa1 s ASP 76 CO 0.63 -0.13 1.77 -0.07 0.52 0.00 0.00 175.17 177.89 2aa1 h LEU 77 N 5.67 0.95 0.07 -1.34 3.38 -1.72 -0.33 115.31 121.99 2aa1 h LEU 77 Ca 0.13 -0.19 0.01 0.00 0.09 0.00 0.00 57.88 57.92 2aa1 h LEU 77 Cb 1.04 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 41.52 2aa1 h LEU 77 CO 0.17 0.91 -0.11 0.50 0.09 0.00 0.00 178.44 180.00 2aa1 h LYS 78 N 0.96 -0.21 -0.15 1.13 3.64 -1.90 0.81 116.57 120.85 2aa1 h LYS 78 Ca 0.21 0.01 -0.04 0.00 -1.27 0.00 0.00 60.65 59.56 2aa1 h LYS 78 Cb 0.33 0.05 -0.00 0.00 -0.41 0.00 0.00 32.23 32.20 2aa1 h LYS 78 CO -0.00 -0.14 -0.07 1.15 -2.27 0.00 0.00 179.45 178.11 2aa1 h THR 79 N -0.22 1.32 -0.57 1.00 2.02 -1.94 -2.91 112.91 111.60 2aa1 h THR 79 Ca 0.02 -1.12 0.07 0.00 0.77 0.00 0.00 66.41 66.15 2aa1 h THR 79 Cb 0.24 1.74 -0.03 0.00 -1.74 0.00 0.00 68.15 68.36 2aa1 h THR 79 CO -0.06 0.33 0.38 1.23 0.37 0.00 0.00 175.52 177.76 2aa1 h GLY 80 N -0.03 0.65 -2.57 2.16 0.00 -0.85 -2.50 103.07 99.93 2aa1 h GLY 80 Ca 0.03 -0.20 0.00 0.00 0.00 0.00 0.00 47.33 47.16 2aa1 h GLY 80 CO 0.02 0.15 0.00 1.04 0.00 0.00 0.00 176.54 177.75 2aa1 n LEU 81 N -4.47 4.53 -0.18 3.11 4.77 0.26 -4.72 117.00 120.30 2aa1 n LEU 81 Ca 0.08 -2.64 -0.09 0.00 -0.03 0.00 0.00 56.01 53.33 2aa1 n LEU 81 Cb 0.27 -0.55 -0.04 0.00 -2.33 0.00 0.00 43.42 40.77 2aa1 n LEU 81 CO 0.34 0.73 0.58 0.24 -1.33 0.00 0.00 177.39 177.95 2aa1 h MET 82 N 3.23 -0.25 -0.58 3.23 2.86 -1.24 -0.04 114.93 122.15 2aa1 h MET 82 Ca 0.00 0.02 0.06 0.00 -2.06 0.00 0.00 59.70 57.71 2aa1 h MET 82 Cb 1.48 0.06 -0.05 0.00 0.06 0.00 0.00 31.60 33.14 2aa1 h MET 82 CO 0.26 -0.16 0.29 0.93 1.06 0.00 0.00 176.91 179.29 2aa1 h GLU 83 N -0.26 0.53 -0.82 1.72 5.08 -1.84 -1.28 114.58 117.72 2aa1 h GLU 83 Ca 0.17 -0.03 -0.04 0.00 -1.00 0.00 0.00 59.36 58.46 2aa1 h GLU 83 Cb 0.57 -0.12 -0.04 0.00 0.50 0.00 0.00 28.75 29.66 2aa1 h GLU 83 CO -0.65 0.35 0.36 -0.07 -1.00 0.00 0.00 179.01 178.00 2aa1 h LEU 84 N 0.55 1.10 -0.27 1.33 4.07 -1.71 -1.75 115.31 118.63 2aa1 h LEU 84 Ca 0.26 -0.15 -0.01 0.00 0.08 0.00 0.00 57.88 58.06 2aa1 h LEU 84 Cb 0.19 -0.28 -0.01 0.00 1.08 0.00 0.00 40.66 41.63 2aa1 h LEU 84 CO -0.19 0.95 0.13 -1.28 -1.08 0.00 0.00 178.44 176.97 2aa1 h SER 85 N 1.18 0.35 -0.70 -0.43 0.87 -0.33 -0.91 113.55 113.59 2aa1 h SER 85 Ca 0.28 -0.12 0.03 0.00 -1.23 0.00 0.00 61.79 60.75 2aa1 h SER 85 Cb 0.17 -0.09 -0.04 0.00 -0.44 0.00 0.00 62.40 62.00 2aa1 h SER 85 CO -0.03 0.37 0.44 -0.08 -0.53 0.00 0.00 176.83 177.00 2aa1 h GLU 86 N 0.31 0.83 0.44 2.24 4.57 -1.03 0.97 114.58 122.90 2aa1 h GLU 86 Ca 0.09 -0.05 -0.02 0.00 -1.18 0.00 0.00 59.36 58.21 2aa1 h GLU 86 Cb 0.11 -0.19 -0.00 0.00 -0.16 0.00 0.00 28.75 28.51 2aa1 h GLU 86 CO -0.01 0.55 -0.25 1.96 -1.18 0.00 0.00 179.01 180.07 2aa1 h GLN 87 N 0.85 -0.62 0.00 1.92 1.08 -0.99 -1.68 115.11 115.67 2aa1 h GLN 87 Ca 0.28 0.04 -0.04 0.00 -1.45 0.00 0.00 58.65 57.48 2aa1 h GLN 87 Cb 0.02 0.14 -0.01 0.00 -0.05 0.00 0.00 27.48 27.59 2aa1 h GLN 87 CO -0.11 -0.42 -0.19 0.45 -0.95 0.00 0.00 178.83 177.61 2aa1 h HIS 88 N -0.65 0.00 0.00 2.96 3.86 -0.93 -2.04 115.15 118.36 2aa1 h HIS 88 Ca -0.05 0.00 -0.00 0.00 -1.16 0.00 0.00 60.37 59.16 2aa1 h HIS 88 Cb 0.52 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 28.99 2aa1 h HIS 88 CO -0.08 0.19 -0.00 0.00 0.86 0.00 0.00 177.93 178.90 2aa1 h ALA 89 N 1.81 0.00 0.06 2.45 0.00 -0.64 0.36 119.26 123.30 2aa1 h ALA 89 Ca -0.00 -0.30 -0.34 0.00 0.00 0.00 0.00 54.91 54.26 2aa1 h ALA 89 Cb 0.57 0.00 -0.04 0.00 0.00 0.00 0.00 17.79 18.32 2aa1 h ALA 89 CO 0.02 0.00 -1.97 0.66 0.00 0.00 0.00 179.25 177.97 2aa1 n TYR 90 N -4.68 0.97 -0.10 0.00 4.01 -0.65 -3.91 117.16 112.80 2aa1 n TYR 90 Ca -0.06 0.26 -0.20 0.00 -0.16 0.00 0.00 57.90 57.73 2aa1 n TYR 90 Cb 0.29 -1.15 -0.10 0.00 -0.31 0.00 0.00 39.34 38.08 2aa1 n TYR 90 CO 0.00 0.00 0.00 1.17 -0.46 0.00 0.00 176.86 177.57 2aa1 n LYS 91 N -3.26 0.55 0.09 -0.72 4.81 -0.87 -4.67 118.16 114.10 2aa1 n LYS 91 Ca -0.28 0.52 -0.22 0.00 -0.87 0.00 0.00 58.31 57.46 2aa1 n LYS 91 Cb 1.05 -1.70 -0.15 0.00 0.02 0.00 0.00 35.03 34.26 2aa1 n LYS 91 CO 0.00 0.00 0.00 -0.07 1.17 0.00 0.00 177.40 178.50 2aa1 h LEU 92 N -1.00 0.63 -2.28 3.14 3.38 -1.53 -3.49 115.31 114.16 2aa1 h LEU 92 Ca -0.35 -0.85 -0.40 0.00 0.09 0.00 0.00 57.88 56.37 2aa1 h LEU 92 Cb 1.24 -0.21 0.08 0.00 0.09 0.00 0.00 40.66 41.87 2aa1 h LEU 92 CO -0.21 1.70 -0.87 0.54 0.09 0.00 0.00 178.44 179.69 2aa1 n ARG 93 N -3.60 -3.43 -2.83 1.13 1.74 0.13 -4.92 116.66 104.88 2aa1 n ARG 93 Ca -0.21 0.61 -0.42 0.00 -0.77 0.00 0.00 57.85 57.05 2aa1 n ARG 93 Cb 1.08 -4.97 -0.04 0.00 -1.02 0.00 0.00 32.46 27.51 2aa1 n ARG 93 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 2aa1 s VAL 94 N -3.58 4.75 0.13 1.55 1.01 -1.09 -5.00 120.40 118.18 2aa1 s VAL 94 Ca 0.20 1.56 -0.33 0.00 0.00 0.00 0.00 61.98 63.41 2aa1 s VAL 94 Cb -0.06 -4.20 -0.13 0.00 0.00 0.00 0.00 36.38 31.99 2aa1 s VAL 94 CO 0.82 -0.20 1.69 -0.67 0.00 0.00 0.00 175.10 176.73 2aa1 n ASP 95 N 6.25 3.47 0.16 3.32 -0.08 -1.26 -4.84 116.55 123.57 2aa1 n ASP 95 Ca 0.07 1.05 0.19 0.00 -1.51 0.00 0.00 54.79 54.59 2aa1 n ASP 95 Cb 0.47 -1.47 0.74 0.00 2.34 0.00 0.00 41.12 43.20 2aa1 n ASP 95 CO 0.00 0.00 0.00 -0.65 0.12 0.00 0.00 177.20 176.67 2aa1 h PRO 96 N 6.93 0.00 -0.30 -0.67 0.11 -1.98 -0.97 132.00 135.12 2aa1 h PRO 96 Ca -0.45 0.00 0.09 0.00 0.11 0.00 0.00 66.00 65.74 2aa1 h PRO 96 Cb 1.24 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.34 2aa1 h PRO 96 CO 0.92 0.00 0.21 0.66 -0.21 0.00 0.00 178.00 179.58 2aa1 h SER 97 N 0.00 0.00 0.98 -2.05 4.64 -2.02 -0.95 113.55 114.16 2aa1 h SER 97 Ca 0.14 0.00 -0.09 0.00 -0.47 0.00 0.00 61.79 61.37 2aa1 h SER 97 Cb 1.06 -0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.13 2aa1 h SER 97 CO -0.00 0.00 -0.43 0.78 -0.87 0.00 0.00 176.83 176.31 2aa1 h ASN 98 N 0.01 0.00 -0.53 4.97 2.35 -1.53 -2.88 115.58 117.96 2aa1 h ASN 98 Ca 0.14 0.00 -0.10 0.00 -0.55 0.00 0.00 56.30 55.80 2aa1 h ASN 98 Cb 0.56 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.91 2aa1 h ASN 98 CO -0.00 0.43 -0.03 -0.26 -1.65 0.00 0.00 177.43 175.92 2aa1 h PHE 99 N 0.00 1.08 -0.52 1.19 0.04 -1.33 -0.33 116.94 117.08 2aa1 h PHE 99 Ca -0.00 -0.19 -0.04 0.00 2.80 0.00 0.00 57.97 60.54 2aa1 h PHE 99 Cb 1.04 -0.28 -0.02 0.00 2.20 0.00 0.00 35.95 38.89 2aa1 h PHE 99 CO 0.00 0.97 0.17 0.87 -0.60 0.00 0.00 178.31 179.72 2aa1 h LYS 100 N 0.90 0.80 0.29 1.51 1.57 -1.50 -0.33 116.57 119.81 2aa1 h LYS 100 Ca 0.16 -0.17 -0.01 0.00 -1.87 0.00 0.00 60.65 58.76 2aa1 h LYS 100 Cb 0.56 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 32.76 2aa1 h LYS 100 CO 0.03 0.73 -0.14 0.82 -0.57 0.00 0.00 179.45 180.33 2aa1 h ILE 101 N 0.71 0.72 -0.92 1.86 2.04 -1.27 -1.86 117.51 118.79 2aa1 h ILE 101 Ca 0.17 -0.05 0.01 0.00 1.00 0.00 0.00 64.86 65.99 2aa1 h ILE 101 Cb 0.26 0.75 -0.05 0.00 -0.74 0.00 0.00 36.82 37.05 2aa1 h ILE 101 CO -0.01 0.01 0.61 0.25 0.00 0.00 0.00 178.15 179.02 2aa1 h LEU 102 N -0.41 1.06 -0.81 1.44 5.85 -0.94 -1.44 115.31 120.05 2aa1 h LEU 102 Ca -0.04 -0.03 0.02 0.00 0.84 0.00 0.00 57.88 58.68 2aa1 h LEU 102 Cb 0.31 -0.26 -0.05 0.00 0.37 0.00 0.00 40.66 41.04 2aa1 h LEU 102 CO 0.07 0.76 0.53 0.78 -0.34 0.00 0.00 178.44 180.23 2aa1 h ASN 103 N 1.25 0.89 -0.62 1.25 2.35 -0.88 0.13 115.58 119.94 2aa1 h ASN 103 Ca 0.34 -0.01 -0.03 0.00 -0.55 0.00 0.00 56.30 56.05 2aa1 h ASN 103 Cb -0.13 -0.21 -0.03 0.00 0.05 0.00 0.00 38.32 38.00 2aa1 h ASN 103 CO -0.08 0.63 0.26 -0.74 -1.65 0.00 0.00 177.43 175.85 2aa1 h HIS 104 N 1.05 0.93 -0.55 1.19 2.76 -0.60 -1.57 115.15 118.36 2aa1 h HIS 104 Ca 0.31 -0.06 -0.06 0.00 -2.20 0.00 0.00 60.37 58.36 2aa1 h HIS 104 Cb -0.05 -0.28 -0.02 0.00 1.55 0.00 0.00 27.41 28.60 2aa1 h HIS 104 CO -0.02 0.73 0.09 0.00 -1.30 0.00 0.00 177.93 177.43 2aa1 h ILE 106 N 0.82 1.24 -0.64 0.00 2.04 -0.39 -1.37 117.51 119.22 2aa1 h ILE 106 Ca 0.17 -0.87 -0.02 0.00 1.00 0.00 0.00 64.86 65.15 2aa1 h ILE 106 Cb 0.36 0.81 -0.03 0.00 -0.74 0.00 0.00 36.82 37.22 2aa1 h ILE 106 CO 0.01 0.32 0.34 -0.07 0.00 0.00 0.00 178.15 178.74 2aa1 h LEU 107 N 0.73 0.82 -0.16 1.44 3.38 -1.03 -1.52 115.31 118.96 2aa1 h LEU 107 Ca 0.16 -0.11 0.01 0.00 0.09 0.00 0.00 57.88 58.03 2aa1 h LEU 107 Cb 0.34 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 40.87 2aa1 h LEU 107 CO 0.00 0.69 0.09 0.58 0.09 0.00 0.00 178.44 179.89 2aa1 h VAL 108 N 0.88 1.01 -0.16 1.22 2.07 -1.11 -1.53 116.25 118.62 2aa1 h VAL 108 Ca 0.23 -0.06 0.02 0.00 0.82 0.00 0.00 66.70 67.70 2aa1 h VAL 108 Cb 0.07 0.81 -0.02 0.00 -1.52 0.00 0.00 31.29 30.63 2aa1 h VAL 108 CO -0.03 0.03 0.04 0.58 0.02 0.00 0.00 177.57 178.21 2aa1 h VAL 109 N 0.18 0.93 -0.69 2.57 2.07 -0.98 -1.31 116.25 119.02 2aa1 h VAL 109 Ca 0.06 -0.04 0.02 0.00 0.82 0.00 0.00 66.70 67.56 2aa1 h VAL 109 Cb 0.00 0.82 -0.04 0.00 -1.52 0.00 0.00 31.29 30.55 2aa1 h VAL 109 CO -0.03 0.02 0.46 0.40 0.02 0.00 0.00 177.57 178.43 2aa1 h ILE 110 N 0.11 1.14 -0.54 4.57 2.04 -1.12 -0.66 117.51 123.04 2aa1 h ILE 110 Ca 0.07 -0.31 -0.12 0.00 1.00 0.00 0.00 64.86 65.51 2aa1 h ILE 110 Cb 0.06 0.17 -0.02 0.00 -0.74 0.00 0.00 36.82 36.30 2aa1 h ILE 110 CO -0.09 0.16 -0.12 -1.28 0.00 0.00 0.00 178.15 176.82 2aa1 h SER 111 N 0.89 1.04 -0.27 1.72 0.87 -0.73 0.27 113.55 117.35 2aa1 h SER 111 Ca 0.26 -0.35 -0.13 0.00 -1.23 0.00 0.00 61.79 60.34 2aa1 h SER 111 Cb -0.03 -0.28 -0.01 0.00 -0.44 0.00 0.00 62.40 61.63 2aa1 h SER 111 CO -0.07 1.16 -0.29 0.71 -0.53 0.00 0.00 176.83 177.81 2aa1 h THR 112 N 0.92 1.28 0.07 2.23 1.35 -0.33 -2.98 112.91 115.45 2aa1 h THR 112 Ca 0.14 -1.42 -0.30 0.00 -0.55 0.00 0.00 66.41 64.28 2aa1 h THR 112 Cb 0.69 1.30 -0.02 0.00 -1.73 0.00 0.00 68.15 68.39 2aa1 h THR 112 CO 0.05 0.47 -1.59 0.24 -0.25 0.00 0.00 175.52 174.44 2aa1 h MET 113 N 0.66 0.15 -2.11 4.72 2.07 -1.03 -3.41 114.93 115.97 2aa1 h MET 113 Ca 0.08 -0.25 -0.54 0.00 -2.07 0.00 0.00 59.70 56.92 2aa1 h MET 113 Cb 0.81 0.09 -0.41 0.00 -1.87 0.00 0.00 31.60 30.23 2aa1 h MET 113 CO 0.07 0.92 -0.95 1.19 1.07 0.00 0.00 176.91 179.21 2aa1 n PHE 114 N -3.32 1.64 -0.32 -0.22 3.72 0.94 -4.95 117.46 114.95 2aa1 n PHE 114 Ca -0.17 -3.87 0.04 0.00 -0.05 0.00 0.00 57.45 53.40 2aa1 n PHE 114 Cb 1.03 -0.45 0.19 0.00 -0.94 0.00 0.00 39.48 39.32 2aa1 n PHE 114 CO 0.00 0.00 0.00 -1.00 -0.05 0.00 0.00 176.76 175.71 2aa1 h PRO 115 N 3.29 0.88 -0.18 -1.08 0.13 -1.68 -0.12 132.00 133.23 2aa1 h PRO 115 Ca 0.12 -0.05 -0.14 0.00 -0.87 0.00 0.00 66.00 65.05 2aa1 h PRO 115 Cb 0.78 -0.20 -0.01 0.00 0.13 0.00 0.00 31.00 31.70 2aa1 h PRO 115 CO 0.63 0.58 -0.49 0.87 -0.23 0.00 0.00 178.00 179.36 2aa1 h LYS 116 N 0.91 0.49 0.01 0.86 1.57 -1.92 -3.21 116.57 115.28 2aa1 h LYS 116 Ca 0.43 -0.29 -0.21 0.00 -1.87 0.00 0.00 60.65 58.71 2aa1 h LYS 116 Cb 0.36 0.02 -0.03 0.00 0.08 0.00 0.00 32.23 32.67 2aa1 h LYS 116 CO -0.24 0.88 -0.99 0.93 -0.57 0.00 0.00 179.45 179.46 2aa1 h GLU 117 N 0.39 0.03 -3.59 3.15 3.07 -1.83 -3.38 114.58 112.43 2aa1 h GLU 117 Ca 0.02 -0.05 -0.73 0.00 -0.50 0.00 0.00 59.36 58.10 2aa1 h GLU 117 Cb 1.01 0.02 -0.09 0.00 -0.84 0.00 0.00 28.75 28.85 2aa1 h GLU 117 CO 0.09 0.99 2.67 0.34 -1.40 0.00 0.00 179.01 181.70 2aa1 n PHE 118 N -3.41 3.10 -1.62 4.33 7.35 -0.11 -4.81 117.46 122.30 2aa1 n PHE 118 Ca -0.01 -2.89 -0.29 0.00 -0.76 0.00 0.00 57.45 53.50 2aa1 n PHE 118 Cb 0.92 -2.23 0.14 0.00 0.35 0.00 0.00 39.48 38.66 2aa1 n PHE 118 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 2aa1 s THR 119 N 1.55 1.97 0.34 -2.13 -4.23 -1.26 -4.77 115.64 107.10 2aa1 s THR 119 Ca 0.46 0.00 0.02 0.00 -1.18 0.00 0.00 61.69 60.99 2aa1 s THR 119 Cb 0.13 -2.81 0.23 0.00 1.34 0.00 0.00 72.50 71.40 2aa1 s THR 119 CO -0.05 0.00 1.97 -0.65 -0.54 0.00 0.00 174.62 175.35 2aa1 h PRO 120 N -1.52 0.79 -0.40 3.99 0.11 -1.97 0.18 132.00 133.17 2aa1 h PRO 120 Ca -0.48 -0.08 -0.05 0.00 0.11 0.00 0.00 66.00 65.49 2aa1 h PRO 120 Cb 1.32 -0.16 -0.02 0.00 0.11 0.00 0.00 31.00 32.25 2aa1 h PRO 120 CO 0.57 0.58 0.04 0.93 -0.21 0.00 0.00 178.00 179.91 2aa1 h GLU 121 N 0.80 0.68 -0.69 1.05 3.07 -1.97 -0.30 114.58 117.23 2aa1 h GLU 121 Ca 0.21 -0.20 -0.06 0.00 -0.50 0.00 0.00 59.36 58.81 2aa1 h GLU 121 Cb 0.01 -0.07 -0.03 0.00 -0.84 0.00 0.00 28.75 27.82 2aa1 h GLU 121 CO -0.03 0.75 0.19 0.00 -1.40 0.00 0.00 179.01 178.52 2aa1 h ALA 122 N 0.91 1.05 0.22 3.43 0.00 -1.78 -2.75 119.26 120.33 2aa1 h ALA 122 Ca 0.12 -0.23 -0.01 0.00 0.00 0.00 0.00 54.91 54.79 2aa1 h ALA 122 Cb 0.42 -0.27 0.00 0.00 0.00 0.00 0.00 17.79 17.94 2aa1 h ALA 122 CO 0.01 0.64 -0.11 1.25 0.00 0.00 0.00 179.25 181.04 2aa1 h HIS 123 N 1.02 -0.27 -0.65 0.00 6.17 -0.56 -0.33 115.15 120.53 2aa1 h HIS 123 Ca 0.22 -0.01 0.01 0.00 0.71 0.00 0.00 60.37 61.30 2aa1 h HIS 123 Cb 0.32 0.09 -0.03 0.00 2.52 0.00 0.00 27.41 30.30 2aa1 h HIS 123 CO 0.02 -0.08 0.43 -0.24 0.71 0.00 0.00 177.93 178.77 2aa1 h VAL 124 N -0.41 1.17 -0.33 5.26 3.04 -1.04 0.05 116.25 123.98 2aa1 h VAL 124 Ca -0.03 -0.30 -0.05 0.00 -1.01 0.00 0.00 66.70 65.31 2aa1 h VAL 124 Cb 0.31 0.20 -0.01 0.00 -2.01 0.00 0.00 31.29 29.79 2aa1 h VAL 124 CO 0.05 0.16 0.01 0.28 -1.01 0.00 0.00 177.57 177.06 2aa1 h SER 125 N 0.88 0.57 -0.48 3.17 0.02 -1.43 -1.49 113.55 114.79 2aa1 h SER 125 Ca 0.24 -0.30 -0.07 0.00 -0.84 0.00 0.00 61.79 60.82 2aa1 h SER 125 Cb -0.10 -0.15 -0.02 0.00 0.14 0.00 0.00 62.40 62.26 2aa1 h SER 125 CO -0.05 0.73 0.05 0.25 -1.14 0.00 0.00 176.83 176.67 2aa1 h LEU 126 N 0.39 0.84 -0.36 5.07 5.85 -0.84 0.05 115.31 126.30 2aa1 h LEU 126 Ca 0.10 -0.19 -0.02 0.00 0.84 0.00 0.00 57.88 58.61 2aa1 h LEU 126 Cb 0.43 -0.22 -0.02 0.00 0.37 0.00 0.00 40.66 41.22 2aa1 h LEU 126 CO 0.02 0.87 0.16 -0.78 -0.34 0.00 0.00 178.44 178.36 2aa1 h ASP 127 N 0.83 0.49 -0.80 1.25 3.58 -0.81 0.14 116.42 121.11 2aa1 h ASP 127 Ca 0.17 -0.15 -0.04 0.00 0.42 0.00 0.00 57.03 57.43 2aa1 h ASP 127 Cb 0.42 -0.13 -0.04 0.00 1.72 0.00 0.00 39.33 41.30 2aa1 h ASP 127 CO 0.01 0.50 0.35 0.11 -2.88 0.00 0.00 179.24 177.34 2aa1 h LYS 128 N 0.45 1.17 0.04 0.28 1.57 -0.95 -1.58 116.57 117.54 2aa1 h LYS 128 Ca 0.12 -0.19 -0.00 0.00 -1.87 0.00 0.00 60.65 58.71 2aa1 h LYS 128 Cb 0.15 -0.20 0.00 0.00 0.08 0.00 0.00 32.23 32.26 2aa1 h LYS 128 CO -0.01 0.92 -0.02 0.35 -0.57 0.00 0.00 179.45 180.12 2aa1 h PHE 129 N 1.14 -0.05 -0.29 -1.35 3.57 -0.54 -1.41 116.94 118.01 2aa1 h PHE 129 Ca 0.27 -0.00 -0.04 0.00 3.53 0.00 0.00 57.97 61.73 2aa1 h PHE 129 Cb 0.16 0.02 -0.02 0.00 2.79 0.00 0.00 35.95 38.91 2aa1 h PHE 129 CO 0.02 0.06 0.02 -0.07 -2.23 0.00 0.00 178.31 176.10 2aa1 h LEU 130 N -0.16 0.39 -0.63 0.59 3.38 -0.57 0.70 115.31 119.02 2aa1 h LEU 130 Ca -0.01 -0.06 -0.11 0.00 0.09 0.00 0.00 57.88 57.79 2aa1 h LEU 130 Cb 0.14 -0.10 -0.02 0.00 0.09 0.00 0.00 40.66 40.77 2aa1 h LEU 130 CO 0.01 0.45 -0.12 0.28 0.09 0.00 0.00 178.44 179.14 2aa1 h SER 131 N 0.42 0.95 -0.61 -0.43 0.02 -1.10 0.02 113.55 112.81 2aa1 h SER 131 Ca 0.09 -0.31 -0.07 0.00 -0.84 0.00 0.00 61.79 60.67 2aa1 h SER 131 Cb 0.25 -0.26 -0.03 0.00 0.14 0.00 0.00 62.40 62.51 2aa1 h SER 131 CO 0.00 1.07 0.14 1.23 -1.14 0.00 0.00 176.83 178.14 2aa1 h GLY 132 N 0.95 1.09 0.87 -3.77 0.00 -0.14 -0.94 103.07 101.13 2aa1 h GLY 132 Ca 0.13 -0.68 -0.03 0.00 0.00 0.00 0.00 47.33 46.75 2aa1 h GLY 132 CO 0.05 0.63 0.04 -2.08 0.00 0.00 0.00 176.54 175.19 2aa1 h VAL 133 N 0.97 1.23 -0.94 4.60 2.07 -0.51 -0.84 116.25 122.84 2aa1 h VAL 133 Ca 0.20 -0.78 0.01 0.00 0.82 0.00 0.00 66.70 66.95 2aa1 h VAL 133 Cb 0.37 1.22 -0.05 0.00 -1.52 0.00 0.00 31.29 31.31 2aa1 h VAL 133 CO 0.00 0.25 0.62 0.00 0.02 0.00 0.00 177.57 178.47 2aa1 h ALA 134 N 0.87 1.33 -0.30 1.67 0.00 -0.72 0.01 119.26 122.13 2aa1 h ALA 134 Ca 0.08 -0.06 -0.15 0.00 0.00 0.00 0.00 54.91 54.78 2aa1 h ALA 134 Cb 0.33 -0.38 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 2aa1 h ALA 134 CO 0.01 0.62 -0.43 1.25 0.00 0.00 0.00 179.25 180.70 2aa1 h LEU 135 N 1.27 0.79 -0.77 0.00 5.85 -1.00 -2.13 115.31 119.32 2aa1 h LEU 135 Ca 0.34 -0.37 -0.10 0.00 0.84 0.00 0.00 57.88 58.59 2aa1 h LEU 135 Cb -0.15 -0.22 -0.02 0.00 0.37 0.00 0.00 40.66 40.65 2aa1 h LEU 135 CO -0.07 1.11 -0.19 0.00 -0.34 0.00 0.00 178.44 178.95 2aa1 h ALA 136 N 0.92 0.95 0.00 1.25 0.00 -0.51 -2.23 119.26 119.65 2aa1 h ALA 136 Ca 0.04 -0.35 -0.06 0.00 0.00 0.00 0.00 54.91 54.54 2aa1 h ALA 136 Cb 0.98 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.61 2aa1 h ALA 136 CO 0.09 0.61 -0.29 -0.07 0.00 0.00 0.00 179.25 179.59 2aa1 h LEU 137 N 0.65 0.00 -0.35 0.00 3.38 -0.86 -2.44 115.31 115.69 2aa1 h LEU 137 Ca 0.10 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.07 2aa1 h LEU 137 Cb 0.67 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.42 2aa1 h LEU 137 CO 0.05 0.29 -0.12 0.00 0.09 0.00 0.00 178.44 178.75 2aa1 n ALA 138 N -2.34 2.80 -0.23 1.53 0.00 -0.82 -4.42 120.51 117.05 2aa1 n ALA 138 Ca -0.01 -0.31 0.01 0.00 0.00 0.00 0.00 53.44 53.13 2aa1 n ALA 138 Cb 0.40 -1.28 0.09 0.00 0.00 0.00 0.00 19.45 18.65 2aa1 n ALA 138 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.50 178.99 2aa1 h GLU 139 N 0.85 0.02 -0.15 0.00 4.57 -0.98 -1.03 114.58 117.87 2aa1 h GLU 139 Ca 0.00 -0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.18 2aa1 h GLU 139 Cb 0.38 -0.01 0.00 0.00 -0.16 0.00 0.00 28.75 28.97 2aa1 h GLU 139 CO 0.00 0.02 0.00 0.54 -1.18 0.00 0.00 179.01 178.39 2aa1 n ARG 140 N -5.42 1.51 -0.02 1.92 5.12 -1.26 -4.48 116.66 114.04 2aa1 n ARG 140 Ca 0.09 -0.78 -0.12 0.00 -1.93 0.00 0.00 57.85 55.11 2aa1 n ARG 140 Cb 0.36 -1.31 -0.08 0.00 -1.16 0.00 0.00 32.46 30.28 2aa1 n ARG 140 CO 0.00 0.00 0.00 1.88 -1.93 0.00 0.00 177.63 177.58 2aa1 h TYR 141 N 1.47 0.13 0.00 -1.55 -1.99 -1.47 -3.47 116.97 110.10 2aa1 h TYR 141 Ca 0.00 -0.02 0.00 0.00 2.00 0.00 0.00 58.73 60.71 2aa1 h TYR 141 Cb 0.33 -0.03 0.00 0.00 2.00 0.00 0.00 36.73 39.02 2aa1 h TYR 141 CO 0.10 0.38 0.00 2.89 -0.00 0.00 0.00 178.16 181.53