#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 4.21 0.83 1.04 1.43 -1.26 -5.06 118.68 119.87 2aa1 s LEU 2 Ca 0.00 1.11 -0.09 0.00 -1.03 0.00 0.00 54.13 54.12 2aa1 s LEU 2 Cb 0.00 -3.13 0.14 0.00 0.03 0.00 0.00 46.19 43.24 2aa1 s LEU 2 CO 0.00 -0.29 1.16 -0.94 0.23 0.00 0.00 176.35 176.50 2aa1 s SER 3 N 1.07 3.90 0.31 2.29 1.04 -1.26 -4.85 113.70 116.19 2aa1 s SER 3 Ca 0.36 0.14 0.00 0.00 0.48 0.00 0.00 55.95 56.94 2aa1 s SER 3 Cb -0.17 -0.43 0.48 0.00 0.10 0.00 0.00 66.02 66.01 2aa1 s SER 3 CO 0.14 -2.20 1.89 0.44 0.98 0.00 0.00 173.24 174.49 2aa1 h ASP 4 N -1.07 0.75 -0.38 7.02 3.32 -1.99 -0.92 116.42 123.15 2aa1 h ASP 4 Ca -0.42 -0.09 -0.01 0.00 0.02 0.00 0.00 57.03 56.53 2aa1 h ASP 4 Cb 1.27 -0.19 -0.02 0.00 0.22 0.00 0.00 39.33 40.60 2aa1 h ASP 4 CO 0.45 0.67 0.19 0.50 -1.72 0.00 0.00 179.24 179.33 2aa1 h LYS 5 N 0.82 0.55 -0.12 3.56 3.64 -1.99 -1.30 116.57 121.71 2aa1 h LYS 5 Ca 0.20 -0.07 -0.01 0.00 -1.27 0.00 0.00 60.65 59.50 2aa1 h LYS 5 Cb 0.15 -0.10 -0.01 0.00 -0.41 0.00 0.00 32.23 31.87 2aa1 h LYS 5 CO -0.02 0.47 0.05 -0.44 -2.27 0.00 0.00 179.45 177.24 2aa1 h ASP 6 N 0.49 0.17 -0.89 4.20 3.32 -1.78 -1.55 116.42 120.37 2aa1 h ASP 6 Ca 0.13 -0.16 0.06 0.00 0.02 0.00 0.00 57.03 57.09 2aa1 h ASP 6 Cb 0.09 -0.04 -0.06 0.00 0.22 0.00 0.00 39.33 39.54 2aa1 h ASP 6 CO -0.02 0.28 0.56 0.11 -1.72 0.00 0.00 179.24 178.45 2aa1 h LYS 7 N 0.05 0.99 -0.44 3.56 1.57 -1.04 -0.41 116.57 120.85 2aa1 h LYS 7 Ca 0.04 -0.06 -0.10 0.00 -1.87 0.00 0.00 60.65 58.66 2aa1 h LYS 7 Cb 0.16 -0.22 -0.01 0.00 0.08 0.00 0.00 32.23 32.24 2aa1 h LYS 7 CO -0.00 0.66 -0.12 0.00 -0.57 0.00 0.00 179.45 179.42 2aa1 h ALA 8 N 1.42 0.61 -0.56 3.86 0.00 -1.10 -0.85 119.26 122.63 2aa1 h ALA 8 Ca 0.39 -0.34 -0.02 0.00 0.00 0.00 0.00 54.91 54.94 2aa1 h ALA 8 Cb 0.17 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.78 2aa1 h ALA 8 CO -0.17 0.50 0.28 0.00 0.00 0.00 0.00 179.25 179.86 2aa1 h ALA 9 N 0.86 0.73 -0.25 0.00 0.00 -0.59 0.59 119.26 120.59 2aa1 h ALA 9 Ca 0.11 -0.12 -0.14 0.00 0.00 0.00 0.00 54.91 54.76 2aa1 h ALA 9 Cb 0.66 -0.22 -0.00 0.00 0.00 0.00 0.00 17.79 18.22 2aa1 h ALA 9 CO 0.05 0.28 -0.38 0.28 0.00 0.00 0.00 179.25 179.48 2aa1 h VAL 10 N 0.76 1.31 -0.78 0.00 2.07 -1.02 -0.59 116.25 117.99 2aa1 h VAL 10 Ca 0.19 -1.58 -0.04 0.00 0.82 0.00 0.00 66.70 66.09 2aa1 h VAL 10 Cb 0.11 1.70 -0.03 0.00 -1.52 0.00 0.00 31.29 31.55 2aa1 h VAL 10 CO -0.03 0.50 0.32 0.03 0.02 0.00 0.00 177.57 178.42 2aa1 h ARG 11 N 0.44 1.17 -0.19 1.57 3.08 -1.01 0.13 114.38 119.56 2aa1 h ARG 11 Ca 0.02 -0.21 -0.03 0.00 0.07 0.00 0.00 59.98 59.83 2aa1 h ARG 11 Cb 0.98 -0.19 -0.01 0.00 0.08 0.00 0.00 29.97 30.83 2aa1 h ARG 11 CO 0.09 0.95 -0.00 0.00 -1.07 0.00 0.00 179.97 179.93 2aa1 h ALA 12 N 1.17 0.26 -0.36 0.04 0.00 -0.82 -1.18 119.26 118.37 2aa1 h ALA 12 Ca 0.26 -0.21 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 2aa1 h ALA 12 Cb 0.21 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 17.91 2aa1 h ALA 12 CO -0.02 -0.02 0.19 1.25 0.00 0.00 0.00 179.25 180.64 2aa1 h LEU 13 N 0.10 0.47 -1.37 0.00 5.85 -0.90 -2.46 115.31 116.99 2aa1 h LEU 13 Ca 0.05 -0.11 -0.05 0.00 0.84 0.00 0.00 57.88 58.62 2aa1 h LEU 13 Cb 0.39 -0.12 -0.01 0.00 0.37 0.00 0.00 40.66 41.29 2aa1 h LEU 13 CO 0.01 0.44 -0.08 -0.25 -0.34 0.00 0.00 178.44 178.22 2aa1 h TRP 14 N 0.46 0.33 -0.94 1.25 2.91 -0.94 -0.18 115.95 118.84 2aa1 h TRP 14 Ca 0.13 -0.03 0.01 0.00 1.13 0.00 0.00 58.89 60.12 2aa1 h TRP 14 Cb 0.09 -0.10 -0.05 0.00 -0.51 0.00 0.00 29.16 28.60 2aa1 h TRP 14 CO -0.02 0.41 0.62 1.03 -1.03 0.00 0.00 178.44 179.45 2aa1 h SER 15 N 0.31 1.07 0.05 2.65 0.87 -0.76 0.20 113.55 117.93 2aa1 h SER 15 Ca 0.06 -0.03 -0.11 0.00 -1.23 0.00 0.00 61.79 60.49 2aa1 h SER 15 Cb 0.34 -0.27 0.01 0.00 -0.44 0.00 0.00 62.40 62.05 2aa1 h SER 15 CO 0.02 0.78 -0.44 0.11 -0.53 0.00 0.00 176.83 176.76 2aa1 h LYS 16 N 1.27 0.22 0.00 2.24 1.57 -0.98 -3.39 116.57 117.50 2aa1 h LYS 16 Ca 0.34 -0.30 0.00 0.00 -1.87 0.00 0.00 60.65 58.83 2aa1 h LYS 16 Cb -0.14 0.10 0.00 0.00 0.08 0.00 0.00 32.23 32.27 2aa1 h LYS 16 CO -0.08 1.07 -0.79 0.44 -0.57 0.00 0.00 179.45 179.53 2aa1 n ILE 17 N -4.35 0.05 -0.18 1.86 -5.35 -0.17 -4.44 119.36 106.78 2aa1 n ILE 17 Ca -0.11 -0.07 0.22 0.00 -0.27 0.00 0.00 62.75 62.51 2aa1 n ILE 17 Cb 0.63 0.43 0.61 0.00 -1.74 0.00 0.00 39.64 39.58 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 4.86 0.44 1.88 3.28 0.00 -0.80 0.23 103.07 112.96 2aa1 h GLY 18 Ca 0.00 -0.10 0.01 0.00 0.00 0.00 0.00 47.33 47.24 2aa1 h GLY 18 CO 0.00 0.00 0.05 0.07 0.00 0.00 0.00 176.54 176.66 2aa1 h LYS 19 N 0.21 0.00 -0.44 4.80 2.10 -1.82 -2.15 116.57 119.27 2aa1 h LYS 19 Ca 0.42 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 59.07 2aa1 h LYS 19 Cb 1.31 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.64 2aa1 h LYS 19 CO -0.09 0.00 0.00 0.43 -2.00 0.00 0.00 179.45 177.79 2aa1 n SER 20 N -3.79 4.85 -0.35 7.07 7.64 0.07 -4.72 113.62 124.39 2aa1 n SER 20 Ca -0.02 -2.92 0.09 0.00 1.01 0.00 0.00 58.87 57.03 2aa1 n SER 20 Cb 0.14 -0.61 0.26 0.00 -1.01 0.00 0.00 64.21 62.99 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 3.05 0.82 -0.23 6.43 4.64 -1.46 -0.26 113.55 126.55 2aa1 h SER 21 Ca 0.00 0.07 0.01 0.00 -0.47 0.00 0.00 61.79 61.40 2aa1 h SER 21 Cb 1.70 -0.09 -0.02 0.00 -0.31 0.00 0.00 62.40 63.69 2aa1 h SER 21 CO 0.35 0.38 0.13 0.44 -0.87 0.00 0.00 176.83 177.26 2aa1 h ASP 22 N 0.87 0.20 -0.50 4.97 3.32 -1.86 0.93 116.42 124.35 2aa1 h ASP 22 Ca 0.52 0.00 -0.10 0.00 0.02 0.00 0.00 57.03 57.47 2aa1 h ASP 22 Cb 0.64 -0.04 -0.02 0.00 0.22 0.00 0.00 39.33 40.13 2aa1 h ASP 22 CO -0.32 0.15 -0.06 0.00 -1.72 0.00 0.00 179.24 177.30 2aa1 h ALA 23 N 1.10 0.88 -0.51 3.45 0.00 -1.73 -1.71 119.26 120.74 2aa1 h ALA 23 Ca 0.09 -0.32 -0.02 0.00 0.00 0.00 0.00 54.91 54.66 2aa1 h ALA 23 Cb 0.00 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 2aa1 h ALA 23 CO -0.05 0.65 0.25 0.82 0.00 0.00 0.00 179.25 180.92 2aa1 h ILE 24 N 0.87 1.19 -0.38 0.00 2.04 -0.65 -1.12 117.51 119.47 2aa1 h ILE 24 Ca 0.15 -0.55 -0.03 0.00 1.00 0.00 0.00 64.86 65.43 2aa1 h ILE 24 Cb 0.60 0.61 -0.02 0.00 -0.74 0.00 0.00 36.82 37.27 2aa1 h ILE 24 CO 0.04 0.22 0.13 1.23 0.00 0.00 0.00 178.15 179.76 2aa1 h GLY 25 N 0.69 0.62 0.95 5.37 0.00 -0.60 0.33 103.07 110.43 2aa1 h GLY 25 Ca 0.18 -0.36 -0.00 0.00 0.00 0.00 0.00 47.33 47.14 2aa1 h GLY 25 CO -0.02 0.34 -0.02 -0.57 0.00 0.00 0.00 176.54 176.27 2aa1 h ASN 26 N 0.46 -0.04 -0.49 0.19 -0.00 -1.18 -1.97 115.58 112.55 2aa1 h ASN 26 Ca 0.12 -0.05 -0.02 0.00 -0.00 0.00 0.00 56.30 56.36 2aa1 h ASN 26 Cb 0.24 0.01 -0.02 0.00 -0.00 0.00 0.00 38.32 38.55 2aa1 h ASN 26 CO -0.01 0.03 0.24 -0.78 -0.00 0.00 0.00 177.43 176.91 2aa1 h ASP 27 N -0.10 0.64 0.23 1.15 3.58 -1.09 -1.13 116.42 119.71 2aa1 h ASP 27 Ca -0.00 -0.12 -0.01 0.00 0.42 0.00 0.00 57.03 57.31 2aa1 h ASP 27 Cb 0.08 -0.16 0.00 0.00 1.72 0.00 0.00 39.33 40.97 2aa1 h ASP 27 CO 0.01 0.58 -0.11 0.00 -2.88 0.00 0.00 179.24 176.84 2aa1 h ALA 28 N 1.08 -0.31 -0.37 -0.78 0.00 -0.85 -0.62 119.26 117.41 2aa1 h ALA 28 Ca 0.17 -0.07 -0.08 0.00 0.00 0.00 0.00 54.91 54.93 2aa1 h ALA 28 Cb 0.11 0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.00 2aa1 h ALA 28 CO -0.02 -0.67 -0.10 -0.07 0.00 0.00 0.00 179.25 178.39 2aa1 h LEU 29 N -0.32 0.63 -0.82 0.00 3.38 -1.34 -0.73 115.31 116.12 2aa1 h LEU 29 Ca -0.03 -0.17 -0.06 0.00 0.09 0.00 0.00 57.88 57.71 2aa1 h LEU 29 Cb 0.24 -0.17 -0.03 0.00 0.09 0.00 0.00 40.66 40.79 2aa1 h LEU 29 CO 0.05 0.77 0.23 0.28 0.09 0.00 0.00 178.44 179.86 2aa1 h SER 30 N 0.59 1.04 -0.33 -0.43 0.02 -0.99 -1.77 113.55 111.68 2aa1 h SER 30 Ca 0.11 -0.19 -0.09 0.00 -0.84 0.00 0.00 61.79 60.78 2aa1 h SER 30 Cb 0.52 -0.27 -0.01 0.00 0.14 0.00 0.00 62.40 62.78 2aa1 h SER 30 CO 0.03 0.96 -0.13 0.03 -1.14 0.00 0.00 176.83 176.58 2aa1 h ARG 31 N 1.07 0.68 -0.08 3.45 3.08 -0.72 -2.78 114.38 119.08 2aa1 h ARG 31 Ca 0.24 -0.28 0.04 0.00 0.07 0.00 0.00 59.98 60.04 2aa1 h ARG 31 Cb 0.29 -0.03 -0.04 0.00 0.08 0.00 0.00 29.97 30.27 2aa1 h ARG 31 CO -0.01 0.87 -0.17 1.98 -1.07 0.00 0.00 179.97 181.57 2aa1 h MET 32 N 0.45 -0.23 0.00 0.04 4.05 -0.75 0.14 114.93 118.64 2aa1 h MET 32 Ca 0.08 0.02 -0.04 0.00 -0.28 0.00 0.00 59.70 59.47 2aa1 h MET 32 Cb 0.65 0.05 -0.01 0.00 -0.80 0.00 0.00 31.60 31.50 2aa1 h MET 32 CO 0.04 -0.15 -0.19 -0.84 0.23 0.00 0.00 176.91 176.00 2aa1 h ILE 33 N -0.24 0.55 0.00 1.77 3.07 -1.37 0.10 117.51 121.40 2aa1 h ILE 33 Ca 0.08 -0.92 -0.05 0.00 1.55 0.00 0.00 64.86 65.52 2aa1 h ILE 33 Cb 0.35 1.62 -0.01 0.00 -0.27 0.00 0.00 36.82 38.51 2aa1 h ILE 33 CO -0.22 0.19 -0.34 0.58 -1.05 0.00 0.00 178.15 177.31 2aa1 h VAL 34 N 0.00 0.90 -0.10 0.16 2.07 -1.15 -3.15 116.25 114.99 2aa1 h VAL 34 Ca -0.00 -1.78 -0.15 0.00 0.82 0.00 0.00 66.70 65.59 2aa1 h VAL 34 Cb 0.61 1.81 -0.01 0.00 -1.52 0.00 0.00 31.29 32.18 2aa1 h VAL 34 CO 0.02 0.31 -0.58 0.58 0.02 0.00 0.00 177.57 177.92 2aa1 h VAL 35 N -1.00 1.36 -2.23 2.57 2.07 -0.78 -3.34 116.25 114.90 2aa1 h VAL 35 Ca -0.07 -1.90 -0.59 0.00 0.82 0.00 0.00 66.70 64.96 2aa1 h VAL 35 Cb 0.74 1.92 -0.41 0.00 -1.52 0.00 0.00 31.29 32.02 2aa1 h VAL 35 CO -0.05 0.57 -0.73 -1.22 0.02 0.00 0.00 177.57 176.16 2aa1 n TYR 36 N -3.91 2.43 0.30 1.57 4.02 0.35 -4.95 117.16 116.97 2aa1 n TYR 36 Ca -0.03 -3.99 0.15 0.00 -0.01 0.00 0.00 57.90 54.02 2aa1 n TYR 36 Cb 0.60 -0.48 0.73 0.00 -0.02 0.00 0.00 39.34 40.17 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 4.30 0.00 0.00 -0.72 0.13 -1.68 -1.28 132.00 132.74 2aa1 h PRO 37 Ca 0.17 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 65.26 2aa1 h PRO 37 Cb 0.73 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.86 2aa1 h PRO 37 CO 0.71 0.00 -0.15 -0.56 -0.23 0.00 0.00 178.00 177.78 2aa1 h GLN 38 N 0.00 0.00 0.00 0.86 -0.00 -1.90 -2.05 115.11 112.03 2aa1 h GLN 38 Ca 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.68 2aa1 h GLN 38 Cb 0.86 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 28.34 2aa1 h GLN 38 CO -0.00 0.15 0.00 1.79 -0.00 0.00 0.00 178.83 180.77 2aa1 h THR 39 N 0.00 0.00 0.00 1.86 1.35 -1.55 -2.97 112.91 111.60 2aa1 h THR 39 Ca -0.00 -0.21 -0.00 0.00 -0.55 0.00 0.00 66.41 65.65 2aa1 h THR 39 Cb 0.37 0.92 -0.00 0.00 -1.73 0.00 0.00 68.15 67.71 2aa1 h THR 39 CO 0.02 0.00 -0.01 0.11 -0.25 0.00 0.00 175.52 175.39 2aa1 h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.57 -2.77 116.57 118.52 2aa1 h LYS 40 Ca 0.00 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.78 2aa1 h LYS 40 Cb 0.29 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.60 2aa1 h LYS 40 CO 0.00 0.01 -0.00 -0.84 -0.57 0.00 0.00 179.45 178.05 2aa1 h ILE 41 N 0.00 0.78 0.00 1.86 -0.00 -1.75 -0.68 117.51 117.72 2aa1 h ILE 41 Ca -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 64.86 64.86 2aa1 h ILE 41 Cb 0.17 1.00 0.00 0.00 -0.00 0.00 0.00 36.82 38.00 2aa1 h ILE 41 CO 0.00 0.00 0.00 -1.22 -0.00 0.00 0.00 178.15 176.93 2aa1 n TYR 42 N -4.22 0.00 -1.44 0.16 4.01 -1.05 -2.60 117.16 112.02 2aa1 n TYR 42 Ca -0.03 0.00 0.07 0.00 -0.16 0.00 0.00 57.90 57.78 2aa1 n TYR 42 Cb 0.09 -0.41 0.16 0.00 -0.31 0.00 0.00 39.34 38.86 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 -1.41 0.00 0.22 -0.72 3.72 -0.27 -4.74 117.46 114.26 2aa1 n PHE 43 Ca 0.07 -1.15 0.06 0.00 -0.05 0.00 0.00 57.45 56.38 2aa1 n PHE 43 Cb 0.22 -0.19 0.28 0.00 -0.94 0.00 0.00 39.48 38.85 2aa1 n PHE 43 CO 0.00 0.00 0.00 -1.13 -0.05 0.00 0.00 176.76 175.58 2aa1 n SER 44 N -1.11 0.22 -0.04 4.37 3.41 -1.07 -1.65 113.62 117.74 2aa1 n SER 44 Ca 0.16 0.58 0.14 0.00 -0.26 0.00 0.00 58.87 59.49 2aa1 n SER 44 Cb 0.69 -0.62 0.66 0.00 -0.26 0.00 0.00 64.21 64.69 2aa1 n SER 44 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2aa1 n HIS 45 N -1.77 0.00 -3.51 7.33 1.44 -1.26 -4.84 115.22 112.62 2aa1 n HIS 45 Ca 0.01 0.00 -0.24 0.00 -2.01 0.00 0.00 57.72 55.48 2aa1 n HIS 45 Cb 0.08 -0.29 -0.02 0.00 0.12 0.00 0.00 29.99 29.89 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 -2.64 3.49 0.30 -1.40 0.51 -0.66 -4.99 118.94 113.55 2aa1 s TRP 46 Ca 0.25 0.31 0.03 0.00 -2.12 0.00 0.00 56.10 54.57 2aa1 s TRP 46 Cb 0.20 -1.85 0.60 0.00 -0.81 0.00 0.00 33.47 31.61 2aa1 s TRP 46 CO 0.49 0.20 1.85 -1.35 -0.51 0.00 0.00 176.95 177.63 2aa1 h PRO 47 N 1.02 0.92 -2.69 4.98 0.11 -1.88 -3.45 132.00 131.01 2aa1 h PRO 47 Ca -0.50 -0.06 0.10 0.00 0.11 0.00 0.00 66.00 65.66 2aa1 h PRO 47 Cb 1.22 -0.21 -0.08 0.00 0.11 0.00 0.00 31.00 32.04 2aa1 h PRO 47 CO 0.62 0.61 0.34 0.16 -0.21 0.00 0.00 178.00 179.53 2aa1 s ASP 48 N -5.73 -0.28 -0.35 -2.05 -4.77 -1.26 -5.13 116.67 97.10 2aa1 s ASP 48 Ca -0.12 -0.40 0.03 0.00 -3.30 0.00 0.00 52.55 48.76 2aa1 s ASP 48 Cb 0.22 0.59 0.10 0.00 -1.09 0.00 0.00 42.92 42.75 2aa1 s ASP 48 CO 0.80 -1.07 0.07 -0.69 0.70 0.00 0.00 175.17 174.99 2aa1 s VAL 49 N -3.59 1.99 0.08 2.11 1.01 -1.26 -5.06 120.40 115.67 2aa1 s VAL 49 Ca 0.10 -2.21 0.08 0.00 0.00 0.00 0.00 61.98 59.95 2aa1 s VAL 49 Cb -0.03 -2.47 -0.03 0.00 0.00 0.00 0.00 36.38 33.85 2aa1 s VAL 49 CO 0.01 -0.63 -0.22 0.42 0.00 0.00 0.00 175.10 174.68 2aa1 s THR 50 N 0.97 1.76 0.39 3.92 -4.23 -1.26 -5.03 115.64 112.16 2aa1 s THR 50 Ca 0.11 -1.41 -0.27 0.00 -1.18 0.00 0.00 61.69 58.94 2aa1 s THR 50 Cb -0.19 -1.56 -0.11 0.00 1.34 0.00 0.00 72.50 71.98 2aa1 s THR 50 CO -0.11 0.08 1.42 -2.65 -0.54 0.00 0.00 174.62 172.82 2aa1 n PRO 51 N 1.42 2.42 -1.21 3.99 -0.02 -1.26 -2.77 135.00 137.56 2aa1 n PRO 51 Ca -0.18 0.85 -0.07 0.00 -2.02 0.00 0.00 63.50 62.08 2aa1 n PRO 51 Cb 0.53 -2.57 -0.03 0.00 -0.02 0.00 0.00 33.50 31.41 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 0.57 0.75 3.83 -1.23 0.00 -1.26 -4.98 105.19 102.86 2aa1 n GLY 52 Ca 0.03 -0.05 -0.31 0.00 0.00 0.00 0.00 46.02 45.70 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 -2.31 5.50 0.31 1.61 1.04 -1.12 -4.81 113.70 113.92 2aa1 s SER 53 Ca 0.00 1.56 0.04 0.00 0.48 0.00 0.00 55.95 58.04 2aa1 s SER 53 Cb 0.00 -2.47 0.67 0.00 0.10 0.00 0.00 66.02 64.32 2aa1 s SER 53 CO 0.00 -1.36 1.84 -0.65 0.98 0.00 0.00 173.24 174.05 2aa1 h PRO 54 N -0.66 0.84 -0.32 4.02 0.11 -1.93 -0.17 132.00 133.88 2aa1 h PRO 54 Ca -0.44 -0.05 -0.04 0.00 0.11 0.00 0.00 66.00 65.58 2aa1 h PRO 54 Cb 1.21 -0.19 -0.01 0.00 0.11 0.00 0.00 31.00 32.12 2aa1 h PRO 54 CO 0.58 0.56 0.05 -0.91 -0.21 0.00 0.00 178.00 178.06 2aa1 h ASN 55 N 0.87 0.51 -0.66 -2.05 2.35 -1.94 -1.35 115.58 113.31 2aa1 h ASN 55 Ca 0.50 -0.26 -0.07 0.00 -0.55 0.00 0.00 56.30 55.92 2aa1 h ASN 55 Cb 0.63 -0.14 -0.03 0.00 0.05 0.00 0.00 38.32 38.83 2aa1 h ASN 55 CO -0.26 0.64 0.16 0.40 -1.65 0.00 0.00 177.43 176.72 2aa1 h ILE 56 N 0.36 1.26 -0.34 2.81 1.08 -1.66 -0.58 117.51 120.44 2aa1 h ILE 56 Ca 0.10 -0.96 -0.02 0.00 -0.39 0.00 0.00 64.86 63.59 2aa1 h ILE 56 Cb 0.35 0.57 -0.01 0.00 -3.07 0.00 0.00 36.82 34.66 2aa1 h ILE 56 CO 0.01 0.36 0.11 0.11 -0.69 0.00 0.00 178.15 178.06 2aa1 h LYS 57 N 1.02 0.52 -0.35 2.37 1.57 -0.91 0.14 116.57 120.92 2aa1 h LYS 57 Ca 0.21 -0.11 -0.01 0.00 -1.87 0.00 0.00 60.65 58.88 2aa1 h LYS 57 Cb 0.37 -0.08 -0.02 0.00 0.08 0.00 0.00 32.23 32.58 2aa1 h LYS 57 CO 0.00 0.54 0.20 0.00 -0.57 0.00 0.00 179.45 179.62 2aa1 h ALA 58 N 0.95 0.45 -0.22 3.86 0.00 -1.06 -1.92 119.26 121.32 2aa1 h ALA 58 Ca 0.11 -0.07 -0.07 0.00 0.00 0.00 0.00 54.91 54.88 2aa1 h ALA 58 Cb 0.23 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 2aa1 h ALA 58 CO -0.01 -0.03 -0.16 1.25 0.00 0.00 0.00 179.25 180.31 2aa1 h HIS 59 N 0.45 0.40 -0.74 0.00 -0.00 -0.94 -2.29 115.15 112.03 2aa1 h HIS 59 Ca 0.13 -0.06 -0.02 0.00 -0.00 0.00 0.00 60.37 60.41 2aa1 h HIS 59 Cb 0.05 -0.11 -0.03 0.00 -0.00 0.00 0.00 27.41 27.31 2aa1 h HIS 59 CO -0.03 0.53 0.37 0.78 -0.00 0.00 0.00 177.93 179.57 2aa1 h GLY 60 N 0.90 1.12 1.37 5.26 0.00 -0.14 -1.20 103.07 110.38 2aa1 h GLY 60 Ca 0.06 -0.53 -0.10 0.00 0.00 0.00 0.00 47.33 46.76 2aa1 h GLY 60 CO 0.03 0.51 -0.17 0.50 0.00 0.00 0.00 176.54 177.41 2aa1 h LYS 61 N 1.05 0.73 0.08 4.80 1.57 -0.82 -1.22 116.57 122.75 2aa1 h LYS 61 Ca 0.26 -0.27 -0.00 0.00 -1.87 0.00 0.00 60.65 58.77 2aa1 h LYS 61 Cb 0.09 -0.05 0.00 0.00 0.08 0.00 0.00 32.23 32.35 2aa1 h LYS 61 CO -0.04 0.86 -0.04 0.87 -0.57 0.00 0.00 179.45 180.54 2aa1 h LYS 62 N 0.65 -0.10 -0.08 3.15 1.57 -0.96 -0.49 116.57 120.32 2aa1 h LYS 62 Ca 0.10 0.01 -0.00 0.00 -1.87 0.00 0.00 60.65 58.89 2aa1 h LYS 62 Cb 0.65 0.02 -0.00 0.00 0.08 0.00 0.00 32.23 32.98 2aa1 h LYS 62 CO 0.05 0.08 0.05 0.28 -0.57 0.00 0.00 179.45 179.33 2aa1 h VAL 63 N -0.26 1.07 0.00 0.50 2.07 -1.18 -1.48 116.25 116.98 2aa1 h VAL 63 Ca -0.01 -0.21 -0.02 0.00 0.82 0.00 0.00 66.70 67.28 2aa1 h VAL 63 Cb 0.22 1.07 -0.00 0.00 -1.52 0.00 0.00 31.29 31.05 2aa1 h VAL 63 CO 0.02 0.06 -0.11 0.24 0.02 0.00 0.00 177.57 177.80 2aa1 h MET 64 N 0.05 0.00 -0.19 1.57 2.86 -1.20 0.78 114.93 118.79 2aa1 h MET 64 Ca 0.03 0.00 -0.16 0.00 -2.06 0.00 0.00 59.70 57.51 2aa1 h MET 64 Cb 0.06 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.72 2aa1 h MET 64 CO -0.00 0.11 -0.55 0.78 1.06 0.00 0.00 176.91 178.31 2aa1 h GLY 65 N 0.88 0.62 1.32 8.32 0.00 -0.56 0.11 103.07 113.76 2aa1 h GLY 65 Ca -0.00 -0.72 -0.09 0.00 0.00 0.00 0.00 47.33 46.51 2aa1 h GLY 65 CO 0.01 0.65 -0.10 -1.33 0.00 0.00 0.00 176.54 175.77 2aa1 h GLY 66 N 1.05 0.87 1.00 4.60 0.00 0.13 -0.79 103.07 109.93 2aa1 h GLY 66 Ca 0.01 -0.66 -0.10 0.00 0.00 0.00 0.00 47.33 46.57 2aa1 h GLY 66 CO 0.10 0.61 -0.16 -2.22 0.00 0.00 0.00 176.54 174.88 2aa1 h ILE 67 N 0.73 1.28 -0.95 2.60 1.08 -0.90 -0.43 117.51 120.92 2aa1 h ILE 67 Ca 0.12 -1.27 0.00 0.00 -0.39 0.00 0.00 64.86 63.32 2aa1 h ILE 67 Cb 0.59 1.29 -0.05 0.00 -3.07 0.00 0.00 36.82 35.58 2aa1 h ILE 67 CO 0.04 0.42 0.61 0.00 -0.69 0.00 0.00 178.15 178.53 2aa1 h ALA 68 N 0.82 1.29 -0.55 1.87 0.00 -0.67 0.02 119.26 122.03 2aa1 h ALA 68 Ca 0.09 -0.08 -0.05 0.00 0.00 0.00 0.00 54.91 54.88 2aa1 h ALA 68 Cb 0.70 -0.38 -0.02 0.00 0.00 0.00 0.00 17.79 18.08 2aa1 h ALA 68 CO 0.05 0.64 0.17 1.25 0.00 0.00 0.00 179.25 181.36 2aa1 h LEU 69 N 1.29 0.80 -0.82 0.00 5.85 -0.88 -2.44 115.31 119.12 2aa1 h LEU 69 Ca 0.34 -0.21 0.03 0.00 0.84 0.00 0.00 57.88 58.89 2aa1 h LEU 69 Cb -0.12 -0.21 -0.05 0.00 0.37 0.00 0.00 40.66 40.65 2aa1 h LEU 69 CO -0.07 0.80 0.53 0.00 -0.34 0.00 0.00 178.44 179.36 2aa1 h ALA 70 N 1.03 1.09 -0.65 1.25 0.00 0.06 0.06 119.26 122.11 2aa1 h ALA 70 Ca 0.18 -0.03 -0.03 0.00 0.00 0.00 0.00 54.91 55.03 2aa1 h ALA 70 Cb 0.29 -0.28 -0.03 0.00 0.00 0.00 0.00 17.79 17.77 2aa1 h ALA 70 CO -0.00 0.35 0.30 0.28 0.00 0.00 0.00 179.25 180.17 2aa1 h VAL 71 N 1.02 1.22 -0.13 0.00 2.07 -0.72 0.17 116.25 119.89 2aa1 h VAL 71 Ca 0.33 -0.65 -0.13 0.00 0.82 0.00 0.00 66.70 67.07 2aa1 h VAL 71 Cb 0.02 0.45 -0.01 0.00 -1.52 0.00 0.00 31.29 30.23 2aa1 h VAL 71 CO -0.12 0.26 -0.48 0.77 0.02 0.00 0.00 177.57 178.03 2aa1 h SER 72 N 0.90 0.37 -0.68 0.57 4.64 -0.95 -2.99 113.55 115.41 2aa1 h SER 72 Ca 0.22 -0.18 -0.15 0.00 -0.47 0.00 0.00 61.79 61.21 2aa1 h SER 72 Cb 0.14 -0.10 -0.09 0.00 -0.31 0.00 0.00 62.40 62.03 2aa1 h SER 72 CO -0.03 0.79 0.19 0.29 -0.87 0.00 0.00 176.83 177.20 2aa1 n LYS 73 N -3.97 4.06 0.13 4.77 4.76 -0.04 -4.68 118.16 123.19 2aa1 n LYS 73 Ca -0.02 -3.12 0.19 0.00 -2.87 0.00 0.00 58.31 52.49 2aa1 n LYS 73 Cb 0.54 -2.23 0.77 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 3.04 0.41 0.00 -0.18 2.10 -0.51 -0.66 117.51 121.71 2aa1 h ILE 74 Ca 0.19 0.00 -0.06 0.00 1.08 0.00 0.00 64.86 66.07 2aa1 h ILE 74 Cb 2.23 0.71 -0.01 0.00 -1.09 0.00 0.00 36.82 38.66 2aa1 h ILE 74 CO 0.66 0.00 -0.26 0.44 -1.08 0.00 0.00 178.15 177.91 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 0.16 0.00 -0.35 0.00 0.02 0.00 0.00 57.03 56.85 2aa1 h ASP 75 Cb 0.87 0.00 -0.26 0.00 0.22 0.00 0.00 39.33 40.16 2aa1 h ASP 75 CO -0.00 0.26 -0.72 -0.67 -1.72 0.00 0.00 179.24 176.40 2aa1 n ASP 76 N -3.36 -2.10 -0.26 6.45 -0.08 -0.27 -5.01 116.55 111.93 2aa1 n ASP 76 Ca 0.01 -2.67 -0.03 0.00 -1.51 0.00 0.00 54.79 50.59 2aa1 n ASP 76 Cb 0.48 0.69 0.14 0.00 2.34 0.00 0.00 41.12 44.78 2aa1 n ASP 76 CO 0.00 0.00 0.00 -0.07 0.12 0.00 0.00 177.20 177.25 2aa1 h LEU 77 N 5.28 0.99 0.07 -2.67 3.38 -1.71 -0.43 115.31 120.22 2aa1 h LEU 77 Ca 0.16 -0.10 0.02 0.00 0.09 0.00 0.00 57.88 58.04 2aa1 h LEU 77 Cb 1.02 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 41.48 2aa1 h LEU 77 CO 0.18 0.82 -0.23 0.50 0.09 0.00 0.00 178.44 179.81 2aa1 h LYS 78 N 1.09 -0.38 -0.30 1.13 3.64 -1.89 0.33 116.57 120.19 2aa1 h LYS 78 Ca 0.27 0.03 -0.11 0.00 -1.27 0.00 0.00 60.65 59.56 2aa1 h LYS 78 Cb 0.09 0.09 -0.01 0.00 -0.41 0.00 0.00 32.23 31.99 2aa1 h LYS 78 CO -0.04 -0.25 -0.25 1.15 -2.27 0.00 0.00 179.45 177.79 2aa1 h THR 79 N -0.40 1.30 -0.43 1.00 2.02 -1.93 -3.03 112.91 111.44 2aa1 h THR 79 Ca 0.04 -1.41 0.01 0.00 0.77 0.00 0.00 66.41 65.83 2aa1 h THR 79 Cb 0.44 1.54 -0.02 0.00 -1.74 0.00 0.00 68.15 68.37 2aa1 h THR 79 CO -0.16 0.45 0.29 1.23 0.37 0.00 0.00 175.52 177.70 2aa1 h GLY 80 N 0.45 0.58 -2.37 2.16 0.00 -0.79 -2.82 103.07 100.27 2aa1 h GLY 80 Ca 0.05 -0.21 -0.06 0.00 0.00 0.00 0.00 47.33 47.11 2aa1 h GLY 80 CO 0.07 0.20 0.04 1.04 0.00 0.00 0.00 176.54 177.89 2aa1 n LEU 81 N -4.48 4.65 -0.05 3.11 4.77 0.08 -4.74 117.00 120.35 2aa1 n LEU 81 Ca 0.04 -3.13 -0.09 0.00 -0.03 0.00 0.00 56.01 52.80 2aa1 n LEU 81 Cb 0.09 -0.62 -0.03 0.00 -2.33 0.00 0.00 43.42 40.54 2aa1 n LEU 81 CO 0.35 0.75 0.65 0.24 -1.33 0.00 0.00 177.39 178.05 2aa1 h MET 82 N 2.26 -0.32 -0.36 3.23 2.86 -1.37 0.50 114.93 121.73 2aa1 h MET 82 Ca 0.07 0.02 0.04 0.00 -2.06 0.00 0.00 59.70 57.78 2aa1 h MET 82 Cb 1.73 0.07 -0.04 0.00 0.06 0.00 0.00 31.60 33.42 2aa1 h MET 82 CO 0.38 -0.21 0.12 0.93 1.06 0.00 0.00 176.91 179.19 2aa1 h GLU 83 N -0.33 0.26 -0.76 1.72 5.08 -1.85 -0.45 114.58 118.24 2aa1 h GLU 83 Ca 0.13 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.46 2aa1 h GLU 83 Cb 0.54 -0.06 -0.04 0.00 0.50 0.00 0.00 28.75 29.69 2aa1 h GLU 83 CO -0.43 0.17 0.42 -0.07 -1.00 0.00 0.00 179.01 178.11 2aa1 h LEU 84 N 0.27 0.94 -0.13 1.33 4.07 -1.81 -0.84 115.31 119.14 2aa1 h LEU 84 Ca 0.17 -0.07 -0.01 0.00 0.08 0.00 0.00 57.88 58.04 2aa1 h LEU 84 Cb 0.15 -0.24 -0.01 0.00 1.08 0.00 0.00 40.66 41.65 2aa1 h LEU 84 CO -0.18 0.75 0.03 -1.28 -1.08 0.00 0.00 178.44 176.69 2aa1 h SER 85 N 1.06 0.19 -0.62 -0.43 0.87 -0.19 -0.65 113.55 113.78 2aa1 h SER 85 Ca 0.27 -0.23 0.06 0.00 -1.23 0.00 0.00 61.79 60.66 2aa1 h SER 85 Cb 0.02 -0.05 -0.06 0.00 -0.44 0.00 0.00 62.40 61.87 2aa1 h SER 85 CO -0.04 0.37 0.32 -0.08 -0.53 0.00 0.00 176.83 176.87 2aa1 h GLU 86 N 0.01 0.58 0.48 2.24 4.57 -0.76 0.19 114.58 121.89 2aa1 h GLU 86 Ca 0.04 -0.03 -0.02 0.00 -1.18 0.00 0.00 59.36 58.17 2aa1 h GLU 86 Cb 0.25 -0.13 -0.01 0.00 -0.16 0.00 0.00 28.75 28.71 2aa1 h GLU 86 CO 0.00 0.38 -0.30 1.96 -1.18 0.00 0.00 179.01 179.88 2aa1 h GLN 87 N 0.60 -0.72 0.00 1.92 1.08 -0.94 -1.75 115.11 115.30 2aa1 h GLN 87 Ca 0.29 0.05 -0.06 0.00 -1.45 0.00 0.00 58.65 57.48 2aa1 h GLN 87 Cb 0.21 0.16 -0.01 0.00 -0.05 0.00 0.00 27.48 27.80 2aa1 h GLN 87 CO -0.20 -0.48 -0.27 0.45 -0.95 0.00 0.00 178.83 177.38 2aa1 h HIS 88 N -0.74 0.00 0.03 2.96 3.86 -0.78 -1.18 115.15 119.30 2aa1 h HIS 88 Ca -0.05 0.00 -0.04 0.00 -1.16 0.00 0.00 60.37 59.11 2aa1 h HIS 88 Cb 0.61 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.09 2aa1 h HIS 88 CO -0.10 0.27 -0.19 0.00 0.86 0.00 0.00 177.93 178.77 2aa1 h ALA 89 N 1.73 -0.01 0.00 2.45 0.00 -0.50 0.21 119.26 123.14 2aa1 h ALA 89 Ca -0.00 -0.53 -0.32 0.00 0.00 0.00 0.00 54.91 54.06 2aa1 h ALA 89 Cb 0.64 0.02 -0.06 0.00 0.00 0.00 0.00 17.79 18.39 2aa1 h ALA 89 CO 0.04 0.08 -2.19 0.66 0.00 0.00 0.00 179.25 177.83 2aa1 n TYR 90 N -4.51 0.00 -0.06 0.00 4.02 -0.67 -4.05 117.16 111.89 2aa1 n TYR 90 Ca -0.11 0.00 -0.22 0.00 -0.01 0.00 0.00 57.90 57.57 2aa1 n TYR 90 Cb 0.54 -0.84 -0.12 0.00 -0.02 0.00 0.00 39.34 38.90 2aa1 n TYR 90 CO 0.00 0.00 0.00 -0.22 -1.01 0.00 0.00 176.86 175.63 2aa1 h LYS 91 N 0.00 0.11 0.13 -0.72 3.64 -1.50 -3.42 116.57 114.81 2aa1 h LYS 91 Ca -0.47 -0.19 -0.36 0.00 -1.27 0.00 0.00 60.65 58.37 2aa1 h LYS 91 Cb 1.94 0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 33.82 2aa1 h LYS 91 CO -0.01 1.09 -1.92 -0.07 -2.27 0.00 0.00 179.45 176.27 2aa1 h LEU 92 N -0.58 0.44 -1.27 5.20 3.38 -1.39 -3.49 115.31 117.60 2aa1 h LEU 92 Ca -0.38 -0.94 -0.34 0.00 0.09 0.00 0.00 57.88 56.31 2aa1 h LEU 92 Cb 1.60 -0.14 0.15 0.00 0.09 0.00 0.00 40.66 42.35 2aa1 h LEU 92 CO -0.09 1.84 -0.68 0.54 0.09 0.00 0.00 178.44 180.13 2aa1 n ARG 93 N -3.54 -6.84 -2.56 1.13 5.12 0.72 -4.94 116.66 105.74 2aa1 n ARG 93 Ca -0.30 0.79 -0.43 0.00 -1.93 0.00 0.00 57.85 55.97 2aa1 n ARG 93 Cb 1.04 -5.67 -0.02 0.00 -1.16 0.00 0.00 32.46 26.65 2aa1 n ARG 93 CO 0.00 0.00 0.00 0.08 -1.93 0.00 0.00 177.63 175.78 2aa1 s VAL 94 N -3.32 4.43 0.11 1.55 1.01 -1.00 -4.98 120.40 118.20 2aa1 s VAL 94 Ca 0.27 1.68 -0.34 0.00 0.00 0.00 0.00 61.98 63.59 2aa1 s VAL 94 Cb -0.12 -4.27 -0.13 0.00 0.00 0.00 0.00 36.38 31.86 2aa1 s VAL 94 CO 0.68 -0.36 1.67 -0.67 0.00 0.00 0.00 175.10 176.43 2aa1 n ASP 95 N 6.87 3.31 0.23 3.32 -0.08 -1.26 -4.83 116.55 124.10 2aa1 n ASP 95 Ca 0.13 1.05 0.17 0.00 -1.51 0.00 0.00 54.79 54.63 2aa1 n ASP 95 Cb 0.46 -1.43 0.78 0.00 2.34 0.00 0.00 41.12 43.27 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 6.90 0.00 -0.44 -0.67 0.11 -1.98 -1.05 132.00 134.87 2aa1 h PRO 96 Ca -0.46 0.00 0.09 0.00 0.11 0.00 0.00 66.00 65.74 2aa1 h PRO 96 Cb 1.25 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.34 2aa1 h PRO 96 CO 0.91 0.00 0.30 0.66 -0.21 0.00 0.00 178.00 179.67 2aa1 h SER 97 N 0.00 0.19 0.71 -2.05 4.64 -2.02 -1.15 113.55 113.87 2aa1 h SER 97 Ca 0.09 0.00 -0.09 0.00 -0.47 0.00 0.00 61.79 61.32 2aa1 h SER 97 Cb 0.85 -0.04 -0.01 0.00 -0.31 0.00 0.00 62.40 62.89 2aa1 h SER 97 CO -0.00 0.12 -0.41 0.78 -0.87 0.00 0.00 176.83 176.44 2aa1 h ASN 98 N 0.21 0.00 -0.38 4.97 2.35 -1.54 -2.81 115.58 118.38 2aa1 h ASN 98 Ca 0.20 0.00 -0.09 0.00 -0.55 0.00 0.00 56.30 55.87 2aa1 h ASN 98 Cb 0.54 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.89 2aa1 h ASN 98 CO -0.04 0.41 -0.08 -0.26 -1.65 0.00 0.00 177.43 175.82 2aa1 h PHE 99 N 0.00 0.87 -0.64 1.19 0.04 -1.36 -0.73 116.94 116.31 2aa1 h PHE 99 Ca -0.00 -0.15 -0.09 0.00 2.80 0.00 0.00 57.97 60.53 2aa1 h PHE 99 Cb 0.88 -0.23 -0.02 0.00 2.20 0.00 0.00 35.95 38.78 2aa1 h PHE 99 CO 0.00 0.84 0.06 -0.22 -0.60 0.00 0.00 178.31 178.39 2aa1 h LYS 100 N 0.73 1.09 0.15 1.51 3.64 -1.49 -0.72 116.57 121.48 2aa1 h LYS 100 Ca 0.13 -0.32 -0.01 0.00 -1.27 0.00 0.00 60.65 59.18 2aa1 h LYS 100 Cb 0.55 -0.11 0.00 0.00 -0.41 0.00 0.00 32.23 32.26 2aa1 h LYS 100 CO 0.03 1.03 -0.07 0.82 -2.27 0.00 0.00 179.45 178.99 2aa1 h ILE 101 N 1.00 0.93 -0.93 2.00 2.04 -1.27 -2.36 117.51 118.92 2aa1 h ILE 101 Ca 0.19 -0.34 -0.00 0.00 1.00 0.00 0.00 64.86 65.71 2aa1 h ILE 101 Cb 0.50 1.14 -0.04 0.00 -0.74 0.00 0.00 36.82 37.67 2aa1 h ILE 101 CO 0.02 0.08 0.57 0.25 0.00 0.00 0.00 178.15 179.07 2aa1 h LEU 102 N -0.37 1.10 -0.93 1.44 5.85 -1.03 -1.87 115.31 119.51 2aa1 h LEU 102 Ca -0.02 -0.06 0.01 0.00 0.84 0.00 0.00 57.88 58.65 2aa1 h LEU 102 Cb 0.29 -0.28 -0.05 0.00 0.37 0.00 0.00 40.66 40.99 2aa1 h LEU 102 CO 0.03 0.84 0.61 0.78 -0.34 0.00 0.00 178.44 180.37 2aa1 h ASN 103 N 1.27 1.06 -0.41 1.25 2.35 -1.05 0.10 115.58 120.16 2aa1 h ASN 103 Ca 0.33 -0.03 -0.02 0.00 -0.55 0.00 0.00 56.30 56.04 2aa1 h ASN 103 Cb -0.07 -0.26 -0.02 0.00 0.05 0.00 0.00 38.32 38.02 2aa1 h ASN 103 CO -0.06 0.77 0.19 -0.74 -1.65 0.00 0.00 177.43 175.93 2aa1 h HIS 104 N 1.25 0.60 -0.54 1.19 2.76 -0.85 -1.74 115.15 117.81 2aa1 h HIS 104 Ca 0.34 -0.03 -0.02 0.00 -2.20 0.00 0.00 60.37 58.46 2aa1 h HIS 104 Cb -0.13 -0.18 -0.03 0.00 1.55 0.00 0.00 27.41 28.62 2aa1 h HIS 104 CO -0.01 0.50 0.24 0.00 -1.30 0.00 0.00 177.93 177.36 2aa1 h ILE 106 N 0.76 1.24 -0.80 0.00 2.04 -0.37 -1.26 117.51 119.12 2aa1 h ILE 106 Ca 0.19 -0.89 -0.02 0.00 1.00 0.00 0.00 64.86 65.14 2aa1 h ILE 106 Cb 0.12 1.04 -0.04 0.00 -0.74 0.00 0.00 36.82 37.20 2aa1 h ILE 106 CO -0.02 0.30 0.44 -0.07 0.00 0.00 0.00 178.15 178.80 2aa1 h LEU 107 N 0.52 1.01 -0.25 1.44 3.38 -0.96 -1.27 115.31 119.18 2aa1 h LEU 107 Ca 0.12 -0.10 -0.01 0.00 0.09 0.00 0.00 57.88 57.98 2aa1 h LEU 107 Cb 0.38 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 40.87 2aa1 h LEU 107 CO 0.01 0.82 0.13 0.58 0.09 0.00 0.00 178.44 180.07 2aa1 h VAL 108 N 1.12 1.13 0.03 1.22 2.07 -1.06 -1.25 116.25 119.51 2aa1 h VAL 108 Ca 0.28 -0.35 0.00 0.00 0.82 0.00 0.00 66.70 67.45 2aa1 h VAL 108 Cb 0.04 0.91 -0.00 0.00 -1.52 0.00 0.00 31.29 30.72 2aa1 h VAL 108 CO -0.04 0.13 -0.02 0.58 0.02 0.00 0.00 177.57 178.23 2aa1 h VAL 109 N 0.28 0.95 -0.71 2.57 2.07 -0.93 -1.52 116.25 118.96 2aa1 h VAL 109 Ca 0.09 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.65 2aa1 h VAL 109 Cb 0.09 0.95 -0.04 0.00 -1.52 0.00 0.00 31.29 30.76 2aa1 h VAL 109 CO -0.01 0.00 0.47 0.40 0.02 0.00 0.00 177.57 178.45 2aa1 h ILE 110 N -0.06 1.08 -0.40 4.57 2.04 -1.15 -0.44 117.51 123.16 2aa1 h ILE 110 Ca -0.00 -0.28 -0.12 0.00 1.00 0.00 0.00 64.86 65.46 2aa1 h ILE 110 Cb 0.05 0.18 -0.01 0.00 -0.74 0.00 0.00 36.82 36.30 2aa1 h ILE 110 CO -0.00 0.15 -0.22 -1.28 0.00 0.00 0.00 178.15 176.80 2aa1 h SER 111 N 0.83 0.82 -0.22 1.72 0.87 -0.77 0.28 113.55 117.08 2aa1 h SER 111 Ca 0.29 -0.30 -0.17 0.00 -1.23 0.00 0.00 61.79 60.38 2aa1 h SER 111 Cb 0.12 -0.23 -0.00 0.00 -0.44 0.00 0.00 62.40 61.85 2aa1 h SER 111 CO -0.09 1.02 -0.49 0.71 -0.53 0.00 0.00 176.83 177.45 2aa1 h THR 112 N 0.70 1.29 0.06 2.23 1.35 -0.23 -3.01 112.91 115.30 2aa1 h THR 112 Ca 0.10 -1.69 -0.28 0.00 -0.55 0.00 0.00 66.41 63.99 2aa1 h THR 112 Cb 0.75 1.59 -0.02 0.00 -1.73 0.00 0.00 68.15 68.73 2aa1 h THR 112 CO 0.06 0.55 -1.47 0.24 -0.25 0.00 0.00 175.52 174.65 2aa1 h MET 113 N 0.62 0.14 -2.11 4.72 2.07 -1.04 -3.41 114.93 115.93 2aa1 h MET 113 Ca 0.03 -0.23 -0.53 0.00 -2.07 0.00 0.00 59.70 56.89 2aa1 h MET 113 Cb 1.07 0.09 -0.41 0.00 -1.87 0.00 0.00 31.60 30.48 2aa1 h MET 113 CO 0.11 0.95 -0.97 1.19 1.07 0.00 0.00 176.91 179.25 2aa1 n PHE 114 N -3.34 1.61 -0.35 -0.22 3.72 0.97 -4.96 117.46 114.90 2aa1 n PHE 114 Ca -0.13 -3.88 0.06 0.00 -0.05 0.00 0.00 57.45 53.45 2aa1 n PHE 114 Cb 1.02 -0.44 0.22 0.00 -0.94 0.00 0.00 39.48 39.34 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 3.15 0.96 -0.36 -1.08 0.13 -1.69 -0.29 132.00 132.82 2aa1 h PRO 115 Ca 0.11 -0.06 -0.11 0.00 -0.87 0.00 0.00 66.00 65.07 2aa1 h PRO 115 Cb 0.79 -0.22 -0.01 0.00 0.13 0.00 0.00 31.00 31.69 2aa1 h PRO 115 CO 0.62 0.63 -0.22 0.87 -0.23 0.00 0.00 178.00 179.68 2aa1 h LYS 116 N 0.99 0.79 -0.01 0.86 1.57 -1.92 -3.24 116.57 115.60 2aa1 h LYS 116 Ca 0.48 -0.36 -0.19 0.00 -1.87 0.00 0.00 60.65 58.70 2aa1 h LYS 116 Cb 0.43 -0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.72 2aa1 h LYS 116 CO -0.25 0.99 -0.84 0.93 -0.57 0.00 0.00 179.45 179.71 2aa1 h GLU 117 N 0.58 0.23 -3.85 3.15 3.07 -1.87 -3.37 114.58 112.52 2aa1 h GLU 117 Ca 0.08 -0.23 -0.72 0.00 -0.50 0.00 0.00 59.36 57.98 2aa1 h GLU 117 Cb 0.77 0.06 -0.06 0.00 -0.84 0.00 0.00 28.75 28.68 2aa1 h GLU 117 CO 0.06 0.94 2.93 0.34 -1.40 0.00 0.00 179.01 181.89 2aa1 n PHE 118 N -3.70 3.36 -1.78 4.33 7.35 -0.15 -4.78 117.46 122.08 2aa1 n PHE 118 Ca -0.04 -2.94 -0.29 0.00 -0.76 0.00 0.00 57.45 53.42 2aa1 n PHE 118 Cb 0.78 -2.42 0.14 0.00 0.35 0.00 0.00 39.48 38.32 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 2.54 1.98 0.37 -2.13 -4.23 -1.26 -4.78 115.64 108.12 2aa1 s THR 119 Ca 0.46 0.00 0.04 0.00 -1.18 0.00 0.00 61.69 61.02 2aa1 s THR 119 Cb 0.13 -2.92 0.25 0.00 1.34 0.00 0.00 72.50 71.30 2aa1 s THR 119 CO -0.07 0.00 2.01 -0.65 -0.54 0.00 0.00 174.62 175.37 2aa1 h PRO 120 N -1.43 0.66 -0.48 3.99 0.11 -1.97 0.62 132.00 133.51 2aa1 h PRO 120 Ca -0.46 -0.06 -0.10 0.00 0.11 0.00 0.00 66.00 65.50 2aa1 h PRO 120 Cb 1.30 -0.14 -0.02 0.00 0.11 0.00 0.00 31.00 32.25 2aa1 h PRO 120 CO 0.54 0.47 -0.07 0.93 -0.21 0.00 0.00 178.00 179.67 2aa1 h GLU 121 N 0.68 0.89 -0.33 1.05 3.07 -1.96 0.36 114.58 118.33 2aa1 h GLU 121 Ca 0.18 -0.32 -0.11 0.00 -0.50 0.00 0.00 59.36 58.61 2aa1 h GLU 121 Cb -0.01 -0.06 -0.01 0.00 -0.84 0.00 0.00 28.75 27.82 2aa1 h GLU 121 CO -0.03 0.97 -0.24 0.00 -1.40 0.00 0.00 179.01 178.31 2aa1 h ALA 122 N 0.90 0.97 0.32 3.43 0.00 -1.74 -2.85 119.26 120.28 2aa1 h ALA 122 Ca 0.13 -0.36 -0.02 0.00 0.00 0.00 0.00 54.91 54.66 2aa1 h ALA 122 Cb 0.61 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.27 2aa1 h ALA 122 CO 0.04 0.60 -0.16 1.25 0.00 0.00 0.00 179.25 180.99 2aa1 h HIS 123 N 0.57 -0.40 -0.60 0.00 6.17 -0.41 -0.34 115.15 120.14 2aa1 h HIS 123 Ca 0.08 -0.01 0.03 0.00 0.71 0.00 0.00 60.37 61.18 2aa1 h HIS 123 Cb 0.71 0.13 -0.04 0.00 2.52 0.00 0.00 27.41 30.73 2aa1 h HIS 123 CO 0.03 -0.15 0.36 -0.24 0.71 0.00 0.00 177.93 178.65 2aa1 h VAL 124 N -0.60 1.06 -0.38 5.26 3.04 -0.96 0.11 116.25 123.78 2aa1 h VAL 124 Ca -0.04 -0.25 -0.06 0.00 -1.01 0.00 0.00 66.70 65.34 2aa1 h VAL 124 Cb 0.44 0.28 -0.01 0.00 -2.01 0.00 0.00 31.29 29.99 2aa1 h VAL 124 CO 0.07 0.13 0.01 0.28 -1.01 0.00 0.00 177.57 177.05 2aa1 h SER 125 N 0.72 0.65 0.03 3.17 0.02 -1.47 -1.37 113.55 115.29 2aa1 h SER 125 Ca 0.24 -0.30 -0.09 0.00 -0.84 0.00 0.00 61.79 60.81 2aa1 h SER 125 Cb 0.03 -0.18 -0.01 0.00 0.14 0.00 0.00 62.40 62.38 2aa1 h SER 125 CO -0.11 0.79 -0.25 0.25 -1.14 0.00 0.00 176.83 176.38 2aa1 h LEU 126 N 0.50 0.37 -0.15 5.07 5.85 -0.82 -0.21 115.31 125.91 2aa1 h LEU 126 Ca 0.11 -0.12 -0.02 0.00 0.84 0.00 0.00 57.88 58.70 2aa1 h LEU 126 Cb 0.45 -0.10 -0.01 0.00 0.37 0.00 0.00 40.66 41.38 2aa1 h LEU 126 CO 0.02 0.62 0.02 -0.78 -0.34 0.00 0.00 178.44 177.98 2aa1 h ASP 127 N 0.33 0.24 -0.90 1.25 3.58 -0.73 0.13 116.42 120.31 2aa1 h ASP 127 Ca 0.05 -0.26 -0.00 0.00 0.42 0.00 0.00 57.03 57.24 2aa1 h ASP 127 Cb 0.62 -0.06 -0.04 0.00 1.72 0.00 0.00 39.33 41.56 2aa1 h ASP 127 CO 0.04 0.44 0.56 0.11 -2.88 0.00 0.00 179.24 177.51 2aa1 h LYS 128 N 0.03 1.21 0.20 0.28 1.57 -1.00 -1.30 116.57 117.55 2aa1 h LYS 128 Ca 0.04 -0.10 -0.01 0.00 -1.87 0.00 0.00 60.65 58.72 2aa1 h LYS 128 Cb 0.30 -0.26 0.00 0.00 0.08 0.00 0.00 32.23 32.35 2aa1 h LYS 128 CO 0.00 0.83 -0.09 0.35 -0.57 0.00 0.00 179.45 179.97 2aa1 h PHE 129 N 1.23 -0.24 -0.32 -1.35 3.57 -0.72 -0.78 116.94 118.34 2aa1 h PHE 129 Ca 0.33 -0.01 -0.02 0.00 3.53 0.00 0.00 57.97 61.80 2aa1 h PHE 129 Cb -0.08 0.08 -0.02 0.00 2.79 0.00 0.00 35.95 38.72 2aa1 h PHE 129 CO -0.00 -0.08 0.12 -0.07 -2.23 0.00 0.00 178.31 176.05 2aa1 h LEU 130 N -0.35 0.40 -0.52 0.59 3.38 -0.56 0.91 115.31 119.15 2aa1 h LEU 130 Ca -0.03 -0.04 -0.12 0.00 0.09 0.00 0.00 57.88 57.79 2aa1 h LEU 130 Cb 0.27 -0.10 -0.02 0.00 0.09 0.00 0.00 40.66 40.90 2aa1 h LEU 130 CO 0.04 0.37 -0.15 0.28 0.09 0.00 0.00 178.44 179.08 2aa1 h SER 131 N 0.44 1.04 -0.69 -0.43 0.02 -0.99 -0.06 113.55 112.88 2aa1 h SER 131 Ca 0.11 -0.37 -0.04 0.00 -0.84 0.00 0.00 61.79 60.65 2aa1 h SER 131 Cb 0.10 -0.28 -0.03 0.00 0.14 0.00 0.00 62.40 62.33 2aa1 h SER 131 CO -0.01 1.17 0.27 1.23 -1.14 0.00 0.00 176.83 178.35 2aa1 h GLY 132 N 0.90 1.13 0.90 -3.77 0.00 0.18 -0.76 103.07 101.64 2aa1 h GLY 132 Ca 0.13 -0.61 -0.04 0.00 0.00 0.00 0.00 47.33 46.81 2aa1 h GLY 132 CO 0.06 0.57 0.04 -2.08 0.00 0.00 0.00 176.54 175.13 2aa1 h VAL 133 N 1.03 1.24 -0.97 4.60 2.07 -0.47 -0.69 116.25 123.05 2aa1 h VAL 133 Ca 0.24 -0.83 0.01 0.00 0.82 0.00 0.00 66.70 66.93 2aa1 h VAL 133 Cb 0.21 1.17 -0.05 0.00 -1.52 0.00 0.00 31.29 31.10 2aa1 h VAL 133 CO -0.02 0.27 0.63 0.00 0.02 0.00 0.00 177.57 178.48 2aa1 h ALA 134 N 0.88 1.24 -0.35 1.67 0.00 -0.63 -0.08 119.26 121.99 2aa1 h ALA 134 Ca 0.10 -0.08 -0.14 0.00 0.00 0.00 0.00 54.91 54.79 2aa1 h ALA 134 Cb 0.36 -0.39 -0.01 0.00 0.00 0.00 0.00 17.79 17.75 2aa1 h ALA 134 CO 0.01 0.65 -0.35 1.25 0.00 0.00 0.00 179.25 180.81 2aa1 h LEU 135 N 1.33 0.82 -0.93 0.00 5.85 -0.95 -1.87 115.31 119.56 2aa1 h LEU 135 Ca 0.35 -0.35 -0.09 0.00 0.84 0.00 0.00 57.88 58.63 2aa1 h LEU 135 Cb -0.13 -0.23 -0.02 0.00 0.37 0.00 0.00 40.66 40.66 2aa1 h LEU 135 CO -0.07 1.09 -0.19 0.00 -0.34 0.00 0.00 178.44 178.93 2aa1 h ALA 136 N 0.95 1.09 0.00 1.25 0.00 -0.48 -2.02 119.26 120.06 2aa1 h ALA 136 Ca 0.06 -0.32 -0.10 0.00 0.00 0.00 0.00 54.91 54.56 2aa1 h ALA 136 Cb 0.89 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.53 2aa1 h ALA 136 CO 0.08 0.56 -0.46 -0.07 0.00 0.00 0.00 179.25 179.36 2aa1 h LEU 137 N 0.51 0.00 -0.05 0.00 3.38 -0.83 -2.72 115.31 115.60 2aa1 h LEU 137 Ca 0.08 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.05 2aa1 h LEU 137 Cb 0.61 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.36 2aa1 h LEU 137 CO 0.04 0.46 -0.06 0.00 0.09 0.00 0.00 178.44 178.97 2aa1 n ALA 138 N -2.39 2.58 -0.25 1.53 0.00 -0.72 -4.34 120.51 116.92 2aa1 n ALA 138 Ca -0.01 -0.17 0.01 0.00 0.00 0.00 0.00 53.44 53.27 2aa1 n ALA 138 Cb 0.51 -1.42 0.08 0.00 0.00 0.00 0.00 19.45 18.62 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 0.12 0.00 -0.32 0.00 4.57 -1.08 -0.97 114.58 116.90 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 -0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.97 2aa1 h GLU 139 CO 0.00 0.00 0.00 0.54 -1.18 0.00 0.00 179.01 178.37 2aa1 n ARG 140 N -5.47 1.83 0.02 1.92 5.12 -1.26 -4.51 116.66 114.31 2aa1 n ARG 140 Ca 0.10 -1.29 -0.13 0.00 -1.93 0.00 0.00 57.85 54.60 2aa1 n ARG 140 Cb 0.37 -1.31 -0.09 0.00 -1.16 0.00 0.00 32.46 30.26 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 2.20 -0.05 0.00 -1.55 -1.99 -1.44 -3.46 116.97 110.68 2aa1 h TYR 141 Ca 0.00 -0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.73 2aa1 h TYR 141 Cb 0.50 0.02 0.00 0.00 2.00 0.00 0.00 36.73 39.24 2aa1 h TYR 141 CO 0.21 0.28 0.00 2.89 -0.00 0.00 0.00 178.16 181.55