#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2aa1 s GLU 2 N 0.00 3.14 0.12 5.55 2.56 -1.26 -5.01 118.70 123.80 2aa1 s GLU 2 Ca 0.00 -0.84 -0.26 0.00 0.00 0.00 0.00 54.97 53.88 2aa1 s GLU 2 Cb 0.00 -4.10 -0.07 0.00 2.00 0.00 0.00 34.13 31.96 2aa1 s GLU 2 CO 0.00 -1.25 0.79 -1.58 -0.56 0.00 0.00 175.26 172.67 2aa1 s TRP 3 N 2.75 3.85 0.53 5.30 0.52 -1.26 -5.07 118.94 125.55 2aa1 s TRP 3 Ca 0.16 1.60 -0.03 0.00 0.02 0.00 0.00 56.10 57.86 2aa1 s TRP 3 Cb -0.19 -2.82 0.01 0.00 -1.15 0.00 0.00 33.47 29.32 2aa1 s TRP 3 CO 0.12 0.41 0.79 0.95 0.02 0.00 0.00 176.95 179.25 2aa1 s THR 4 N -0.69 3.72 0.35 2.01 -4.23 -1.26 -4.95 115.64 110.59 2aa1 s THR 4 Ca 0.38 -0.26 0.06 0.00 -1.18 0.00 0.00 61.69 60.69 2aa1 s THR 4 Cb -0.22 -3.43 0.15 0.00 1.34 0.00 0.00 72.50 70.34 2aa1 s THR 4 CO 0.26 -0.37 1.87 0.44 -0.54 0.00 0.00 174.62 176.28 2aa1 h ASP 5 N 0.08 0.40 -0.50 3.99 3.32 -1.99 -2.17 116.42 119.56 2aa1 h ASP 5 Ca -0.45 -0.08 -0.03 0.00 0.02 0.00 0.00 57.03 56.48 2aa1 h ASP 5 Cb 1.26 -0.11 -0.02 0.00 0.22 0.00 0.00 39.33 40.68 2aa1 h ASP 5 CO 0.59 0.52 0.18 0.15 -1.72 0.00 0.00 179.24 178.96 2aa1 h PHE 6 N 0.40 0.77 -0.30 4.55 3.57 -1.99 -0.56 116.94 123.40 2aa1 h PHE 6 Ca 0.08 -0.07 -0.02 0.00 3.53 0.00 0.00 57.97 61.50 2aa1 h PHE 6 Cb 0.38 -0.23 -0.01 0.00 2.79 0.00 0.00 35.95 38.88 2aa1 h PHE 6 CO 0.01 0.66 0.10 0.93 -2.23 0.00 0.00 178.31 177.77 2aa1 h GLU 7 N 0.67 0.46 -0.27 1.11 5.08 -1.87 0.65 114.58 120.41 2aa1 h GLU 7 Ca 0.16 -0.10 0.01 0.00 -1.00 0.00 0.00 59.36 58.43 2aa1 h GLU 7 Cb 0.22 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.39 2aa1 h GLU 7 CO -0.01 0.50 0.17 0.00 -1.00 0.00 0.00 179.01 178.68 2aa1 h ARG 8 N 0.32 0.34 -0.19 2.33 3.08 -1.26 -1.60 114.38 117.40 2aa1 h ARG 8 Ca 0.10 -0.02 -0.01 0.00 0.07 0.00 0.00 59.98 60.12 2aa1 h ARG 8 Cb 0.23 -0.08 -0.01 0.00 0.08 0.00 0.00 29.97 30.20 2aa1 h ARG 8 CO -0.00 0.23 0.08 0.00 -1.07 0.00 0.00 179.97 179.21 2aa1 h ALA 9 N 1.11 0.25 -0.59 0.04 0.00 -0.97 -2.43 119.26 116.67 2aa1 h ALA 9 Ca 0.10 -0.09 0.04 0.00 0.00 0.00 0.00 54.91 54.95 2aa1 h ALA 9 Cb -0.03 -0.07 -0.04 0.00 0.00 0.00 0.00 17.79 17.64 2aa1 h ALA 9 CO -0.03 -0.18 0.34 1.15 0.00 0.00 0.00 179.25 180.53 2aa1 h THR 10 N 0.17 1.02 -0.36 0.00 2.02 -0.70 0.17 112.91 115.23 2aa1 h THR 10 Ca 0.06 -0.23 -0.02 0.00 0.77 0.00 0.00 66.41 67.00 2aa1 h THR 10 Cb 0.14 0.30 -0.02 0.00 -1.74 0.00 0.00 68.15 66.84 2aa1 h THR 10 CO -0.01 0.12 0.16 0.40 0.37 0.00 0.00 175.52 176.57 2aa1 h ILE 11 N 0.66 1.17 -0.48 3.11 1.08 -1.22 -0.62 117.51 121.21 2aa1 h ILE 11 Ca 0.25 -0.50 -0.01 0.00 -0.39 0.00 0.00 64.86 64.20 2aa1 h ILE 11 Cb 0.08 0.85 -0.02 0.00 -3.07 0.00 0.00 36.82 34.66 2aa1 h ILE 11 CO -0.13 0.18 0.24 0.50 -0.69 0.00 0.00 178.15 178.25 2aa1 h LYS 12 N 0.43 0.68 0.21 2.37 1.63 -1.05 -1.86 116.57 118.99 2aa1 h LYS 12 Ca 0.12 -0.09 0.00 0.00 -0.85 0.00 0.00 60.65 59.83 2aa1 h LYS 12 Cb 0.14 -0.13 -0.02 0.00 -0.60 0.00 0.00 32.23 31.63 2aa1 h LYS 12 CO -0.01 0.56 -0.20 0.22 -3.45 0.00 0.00 179.45 176.57 2aa1 h ASP 13 N 0.63 -0.52 0.36 4.20 3.58 -0.73 -0.96 116.42 122.98 2aa1 h ASP 13 Ca 0.17 0.05 -0.00 0.00 0.42 0.00 0.00 57.03 57.66 2aa1 h ASP 13 Cb 0.10 0.18 -0.02 0.00 1.72 0.00 0.00 39.33 41.30 2aa1 h ASP 13 CO -0.02 -0.30 -0.39 0.40 -2.88 0.00 0.00 179.24 176.05 2aa1 h ILE 14 N -0.44 0.21 -0.45 2.25 2.04 -0.99 -2.38 117.51 117.75 2aa1 h ILE 14 Ca -0.00 0.00 -0.02 0.00 1.00 0.00 0.00 64.86 65.83 2aa1 h ILE 14 Cb 0.40 0.21 -0.02 0.00 -0.74 0.00 0.00 36.82 36.67 2aa1 h ILE 14 CO -0.04 0.00 0.19 -0.26 0.00 0.00 0.00 178.15 178.04 2aa1 h PHE 15 N -0.78 0.63 0.00 1.37 0.04 -1.31 -1.81 116.94 115.08 2aa1 h PHE 15 Ca -0.03 -0.02 -0.06 0.00 2.80 0.00 0.00 57.97 60.66 2aa1 h PHE 15 Cb 0.70 -0.20 -0.01 0.00 2.20 0.00 0.00 35.95 38.65 2aa1 h PHE 15 CO -0.23 0.49 -0.29 0.77 -0.60 0.00 0.00 178.31 178.45 2aa1 h SER 16 N 0.64 0.00 0.54 2.17 0.02 -1.01 -2.90 113.55 113.00 2aa1 h SER 16 Ca 0.16 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.11 2aa1 h SER 16 Cb 0.12 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.66 2aa1 h SER 16 CO -0.02 0.29 -0.68 0.29 -1.14 0.00 0.00 176.83 175.57 2aa1 n LYS 17 N -3.76 0.14 -2.71 3.45 5.02 -0.75 -4.91 118.16 114.64 2aa1 n LYS 17 Ca -0.01 0.02 -0.41 0.00 -2.02 0.00 0.00 58.31 55.88 2aa1 n LYS 17 Cb 0.39 -1.57 -0.04 0.00 -0.02 0.00 0.00 35.03 33.80 2aa1 n LYS 17 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 2aa1 s LEU 18 N -3.51 4.44 -0.71 -0.35 1.43 -0.82 -4.99 118.68 114.16 2aa1 s LEU 18 Ca 0.08 1.74 -0.20 0.00 -1.03 0.00 0.00 54.13 54.72 2aa1 s LEU 18 Cb 0.16 -3.58 0.10 0.00 0.03 0.00 0.00 46.19 42.90 2aa1 s LEU 18 CO 0.74 -0.16 0.92 -0.70 0.23 0.00 0.00 176.35 177.38 2aa1 s GLU 19 N 0.46 3.23 0.31 1.70 2.12 -1.26 -4.93 118.70 120.33 2aa1 s GLU 19 Ca 0.49 -1.28 0.08 0.00 0.36 0.00 0.00 54.97 54.62 2aa1 s GLU 19 Cb -0.22 -4.42 0.83 0.00 0.26 0.00 0.00 34.13 30.58 2aa1 s GLU 19 CO 0.29 -1.70 1.71 1.88 -0.54 0.00 0.00 175.26 176.90 2aa1 h TYR 20 N 9.20 0.87 0.00 5.30 -1.99 -1.94 1.00 116.97 129.41 2aa1 h TYR 20 Ca -0.16 0.04 0.00 0.00 2.00 0.00 0.00 58.73 60.60 2aa1 h TYR 20 Cb 1.06 -0.23 0.00 0.00 2.00 0.00 0.00 36.73 39.56 2aa1 h TYR 20 CO 0.98 0.01 0.00 -0.40 -0.00 0.00 0.00 178.16 178.75 2aa1 n ASP 21 N -4.96 0.00 0.02 3.88 5.68 -1.26 -0.82 116.55 119.10 2aa1 n ASP 21 Ca 0.25 -1.78 0.00 0.00 -0.50 0.00 0.00 54.79 52.77 2aa1 n ASP 21 Cb 0.72 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 40.70 2aa1 n ASP 21 CO 0.00 0.00 0.00 0.52 -1.33 0.00 0.00 177.20 176.39 2aa1 n VAL 22 N -0.51 0.34 -0.15 2.12 0.31 0.06 -4.69 118.33 115.82 2aa1 n VAL 22 Ca 0.00 0.11 -0.11 0.00 -0.01 0.00 0.00 64.34 64.34 2aa1 n VAL 22 Cb 0.00 -1.37 -0.01 0.00 -0.91 0.00 0.00 33.84 31.56 2aa1 n VAL 22 CO 0.00 0.00 0.00 0.58 -1.32 0.00 0.00 176.83 176.09 2aa1 h VAL 23 N 0.00 1.27 0.63 2.52 2.07 -0.95 -2.17 116.25 119.62 2aa1 h VAL 23 Ca 0.00 -1.22 -0.02 0.00 0.82 0.00 0.00 66.70 66.28 2aa1 h VAL 23 Cb 0.57 1.16 -0.01 0.00 -1.52 0.00 0.00 31.29 31.48 2aa1 h VAL 23 CO 0.00 0.41 -0.43 1.23 0.02 0.00 0.00 177.57 178.80 2aa1 h GLY 24 N 0.68 -1.14 0.67 2.17 0.00 -1.18 0.06 103.07 104.33 2aa1 h GLY 24 Ca 0.11 0.49 0.06 0.00 0.00 0.00 0.00 47.33 47.99 2aa1 h GLY 24 CO 0.04 -0.39 0.38 -2.55 0.00 0.00 0.00 176.54 174.03 2aa1 h PRO 25 N -1.02 0.68 -0.77 4.80 0.11 -1.72 -2.02 132.00 132.07 2aa1 h PRO 25 Ca -0.08 -0.04 0.02 0.00 0.11 0.00 0.00 66.00 66.01 2aa1 h PRO 25 Cb 0.84 -0.15 -0.04 0.00 0.11 0.00 0.00 31.00 31.75 2aa1 h PRO 25 CO 0.05 0.45 0.50 0.00 -0.21 0.00 0.00 178.00 178.79 2aa1 h ALA 26 N 1.36 0.99 0.12 -0.75 0.00 -1.22 -0.57 119.26 119.18 2aa1 h ALA 26 Ca 0.31 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 55.17 2aa1 h ALA 26 Cb 0.19 -0.29 0.00 0.00 0.00 0.00 0.00 17.79 17.69 2aa1 h ALA 26 CO -0.19 0.36 -0.06 1.15 0.00 0.00 0.00 179.25 180.52 2aa1 h THR 27 N 1.02 1.01 -0.49 0.00 2.02 -0.52 -1.10 112.91 114.85 2aa1 h THR 27 Ca 0.29 -0.52 -0.06 0.00 0.77 0.00 0.00 66.41 66.89 2aa1 h THR 27 Cb -0.08 1.34 -0.02 0.00 -1.74 0.00 0.00 68.15 67.65 2aa1 h THR 27 CO -0.08 0.13 0.09 0.25 0.37 0.00 0.00 175.52 176.28 2aa1 h LEU 28 N -0.41 0.77 -0.77 2.58 5.85 -1.30 -1.21 115.31 120.82 2aa1 h LEU 28 Ca -0.02 -0.25 0.02 0.00 0.84 0.00 0.00 57.88 58.47 2aa1 h LEU 28 Cb 0.33 -0.20 -0.04 0.00 0.37 0.00 0.00 40.66 41.12 2aa1 h LEU 28 CO 0.03 0.82 0.50 0.00 -0.34 0.00 0.00 178.44 179.45 2aa1 h ALA 29 N 0.97 0.99 -0.51 1.25 0.00 -1.10 0.01 119.26 120.87 2aa1 h ALA 29 Ca 0.15 -0.04 -0.04 0.00 0.00 0.00 0.00 54.91 54.97 2aa1 h ALA 29 Cb 0.38 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 17.85 2aa1 h ALA 29 CO 0.01 0.36 0.15 -0.09 0.00 0.00 0.00 179.25 179.67 2aa1 h ARG 30 N 1.01 0.80 -0.74 0.00 2.43 -0.97 -2.37 114.38 114.54 2aa1 h ARG 30 Ca 0.29 -0.18 -0.04 0.00 -0.81 0.00 0.00 59.98 59.25 2aa1 h ARG 30 Cb -0.07 -0.11 -0.03 0.00 -0.42 0.00 0.00 29.97 29.33 2aa1 h ARG 30 CO -0.08 0.75 0.32 0.00 -1.51 0.00 0.00 179.97 179.46 2aa1 h LEU 32 N 1.05 0.00 0.01 0.00 3.38 -0.82 0.46 115.31 119.40 2aa1 h LEU 32 Ca 0.25 0.00 -0.17 0.00 0.09 0.00 0.00 57.88 58.05 2aa1 h LEU 32 Cb 0.17 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.90 2aa1 h LEU 32 CO -0.03 0.21 -0.94 0.58 0.09 0.00 0.00 178.44 178.36 2aa1 h VAL 33 N 0.00 1.16 -0.12 1.22 2.07 -0.88 -3.23 116.25 116.47 2aa1 h VAL 33 Ca -0.00 -2.25 -0.14 0.00 0.82 0.00 0.00 66.70 65.13 2aa1 h VAL 33 Cb 0.47 2.59 -0.01 0.00 -1.52 0.00 0.00 31.29 32.82 2aa1 h VAL 33 CO 0.03 0.44 -0.54 0.58 0.02 0.00 0.00 177.57 178.10 2aa1 h VAL 34 N -0.92 1.35 -2.27 2.57 2.07 -0.77 -3.34 116.25 114.93 2aa1 h VAL 34 Ca -0.25 -1.81 -0.59 0.00 0.82 0.00 0.00 66.70 64.87 2aa1 h VAL 34 Cb 1.27 1.85 -0.40 0.00 -1.52 0.00 0.00 31.29 32.49 2aa1 h VAL 34 CO -0.12 0.55 -0.84 -1.22 0.02 0.00 0.00 177.57 175.96 2aa1 n TYR 35 N -3.94 1.45 -0.40 1.57 4.01 0.15 -4.99 117.16 115.01 2aa1 n TYR 35 Ca -0.02 -3.83 0.38 0.00 -0.16 0.00 0.00 57.90 54.26 2aa1 n TYR 35 Cb 0.58 -0.37 0.75 0.00 -0.31 0.00 0.00 39.34 39.99 2aa1 n TYR 35 CO 0.00 0.00 0.00 -1.35 -0.46 0.00 0.00 176.86 175.05 2aa1 h PRO 36 N 4.49 0.02 0.00 -0.72 0.11 -1.69 -1.06 132.00 133.15 2aa1 h PRO 36 Ca 0.16 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.26 2aa1 h PRO 36 Cb 0.79 -0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.90 2aa1 h PRO 36 CO 0.61 0.01 0.00 0.11 -0.21 0.00 0.00 178.00 178.53 2aa1 h TRP 37 N 0.02 0.00 0.00 0.65 0.09 -1.91 -0.83 115.95 113.98 2aa1 h TRP 37 Ca 0.64 0.00 0.00 0.00 0.09 0.00 0.00 58.89 59.62 2aa1 h TRP 37 Cb 2.53 0.00 0.00 0.00 0.08 0.00 0.00 29.16 31.77 2aa1 h TRP 37 CO -0.00 0.00 0.00 0.25 0.09 0.00 0.00 178.44 178.78 2aa1 n THR 38 N -2.58 0.81 0.40 0.12 -2.24 -0.40 -2.15 114.28 108.24 2aa1 n THR 38 Ca -0.01 0.18 0.12 0.00 -2.27 0.00 0.00 64.05 62.07 2aa1 n THR 38 Cb 0.09 -0.98 0.50 0.00 -2.10 0.00 0.00 70.33 67.84 2aa1 n THR 38 CO 0.00 0.00 0.00 1.56 -0.57 0.00 0.00 175.07 176.06 2aa1 h GLN 39 N 0.00 0.00 -1.11 -0.78 4.20 -1.37 -3.29 115.11 112.77 2aa1 h GLN 39 Ca 0.00 0.00 0.32 0.00 0.06 0.00 0.00 58.65 59.03 2aa1 h GLN 39 Cb 0.35 0.00 -0.11 0.00 0.30 0.00 0.00 27.48 28.02 2aa1 h GLN 39 CO 0.00 0.00 0.70 -0.09 -0.67 0.00 0.00 178.83 178.77 2aa1 h ARG 40 N 0.00 0.30 -0.02 1.46 2.43 -1.64 -0.88 114.38 116.04 2aa1 h ARG 40 Ca 0.00 -0.02 0.00 0.00 -0.81 0.00 0.00 59.98 59.15 2aa1 h ARG 40 Cb 0.40 -0.07 0.00 0.00 -0.42 0.00 0.00 29.97 29.89 2aa1 h ARG 40 CO 0.00 0.20 -0.14 0.66 -1.51 0.00 0.00 179.97 179.17 2aa1 n TYR 41 N -4.73 0.00 -1.78 2.20 4.02 -1.24 -4.41 117.16 111.22 2aa1 n TYR 41 Ca 0.30 0.00 -0.21 0.00 -0.01 0.00 0.00 57.90 57.97 2aa1 n TYR 41 Cb 1.05 -0.03 0.07 0.00 -0.02 0.00 0.00 39.34 40.41 2aa1 n TYR 41 CO 0.00 0.00 0.00 1.19 -1.01 0.00 0.00 176.86 177.04 2aa1 n PHE 42 N 0.27 2.43 0.26 -0.72 3.72 -0.33 -4.76 117.46 118.33 2aa1 n PHE 42 Ca 0.14 -2.25 0.09 0.00 -0.05 0.00 0.00 57.45 55.39 2aa1 n PHE 42 Cb 0.44 -0.58 0.67 0.00 -0.94 0.00 0.00 39.48 39.07 2aa1 n PHE 42 CO 0.00 0.00 0.00 0.78 -0.05 0.00 0.00 176.76 177.49 2aa1 h GLY 43 N 1.90 0.00 1.66 1.37 0.00 -1.77 -1.04 103.07 105.18 2aa1 h GLY 43 Ca 0.37 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.70 2aa1 h GLY 43 CO 0.82 0.00 0.00 0.28 0.00 0.00 0.00 176.54 177.64 2aa1 n LYS 44 N -4.47 0.31 0.07 4.80 5.02 -1.26 -3.28 118.16 119.35 2aa1 n LYS 44 Ca -0.03 0.03 0.13 0.00 -2.02 0.00 0.00 58.31 56.42 2aa1 n LYS 44 Cb 0.10 -1.50 0.47 0.00 -0.02 0.00 0.00 35.03 34.07 2aa1 n LYS 44 CO 0.00 0.00 0.00 1.19 -0.52 0.00 0.00 177.40 178.07 2aa1 n PHE 45 N -1.33 0.60 0.00 2.13 3.01 -0.39 -5.01 117.46 116.47 2aa1 n PHE 45 Ca 0.11 0.19 0.00 0.00 1.01 0.00 0.00 57.45 58.76 2aa1 n PHE 45 Cb 0.23 -0.81 0.00 0.00 -0.01 0.00 0.00 39.48 38.90 2aa1 n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 2aa1 n GLY 46 N 1.07 0.77 3.59 1.37 0.00 -1.21 -4.85 105.19 105.94 2aa1 n GLY 46 Ca 0.05 -1.09 -0.43 0.00 0.00 0.00 0.00 46.02 44.56 2aa1 n GLY 46 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 2aa1 s ASN 47 N -4.00 6.23 -0.09 1.61 3.84 -1.26 -4.78 114.94 116.48 2aa1 s ASN 47 Ca 0.00 0.75 0.16 0.00 0.21 0.00 0.00 52.86 53.98 2aa1 s ASN 47 Cb 0.00 -2.54 0.34 0.00 -0.55 0.00 0.00 41.25 38.50 2aa1 s ASN 47 CO 0.00 -1.54 1.16 0.18 -2.79 0.00 0.00 177.10 174.11 2aa1 n LEU 48 N 9.21 1.64 0.00 3.21 4.77 -1.26 -4.26 117.00 130.31 2aa1 n LEU 48 Ca 0.16 -2.67 0.10 0.00 -0.03 0.00 0.00 56.01 53.58 2aa1 n LEU 48 Cb 0.48 -0.25 0.45 0.00 -2.33 0.00 0.00 43.42 41.77 2aa1 n LEU 48 CO 0.70 0.81 0.83 -1.22 -1.33 0.00 0.00 177.39 177.18 2aa1 n TYR 49 N -0.43 0.00 -3.54 -1.77 0.53 -1.26 -4.84 117.16 105.85 2aa1 n TYR 49 Ca 0.11 0.00 -0.09 0.00 -1.02 0.00 0.00 57.90 56.90 2aa1 n TYR 49 Cb 0.84 -0.48 -0.02 0.00 -1.03 0.00 0.00 39.34 38.65 2aa1 n TYR 49 CO 0.00 0.00 0.00 0.54 -1.02 0.00 0.00 176.86 176.38 2aa1 s ASN 50 N -2.97 -0.40 0.23 7.72 2.20 -1.26 -5.04 114.94 115.42 2aa1 s ASN 50 Ca 0.11 -0.11 -0.07 0.00 -0.94 0.00 0.00 52.86 51.85 2aa1 s ASN 50 Cb 0.14 0.50 0.40 0.00 -2.00 0.00 0.00 41.25 40.29 2aa1 s ASN 50 CO 0.37 -0.84 1.70 0.00 -2.94 0.00 0.00 177.10 175.39 2aa1 h ALA 51 N 2.00 0.88 -0.16 3.54 0.00 -1.98 -1.06 119.26 122.47 2aa1 h ALA 51 Ca -0.26 0.15 0.00 0.00 0.00 0.00 0.00 54.91 54.80 2aa1 h ALA 51 Cb 1.26 0.19 -0.01 0.00 0.00 0.00 0.00 17.79 19.24 2aa1 h ALA 51 CO 0.32 -0.30 0.10 0.00 0.00 0.00 0.00 179.25 179.37 2aa1 h ALA 52 N 1.55 0.20 -0.71 0.00 0.00 -1.99 -0.97 119.26 117.34 2aa1 h ALA 52 Ca 0.38 -0.02 -0.03 0.00 0.00 0.00 0.00 54.91 55.23 2aa1 h ALA 52 Cb 0.60 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 18.30 2aa1 h ALA 52 CO -0.45 -0.30 0.33 0.00 0.00 0.00 0.00 179.25 178.82 2aa1 h ALA 53 N 1.04 0.92 -0.56 0.00 0.00 -1.76 -1.62 119.26 117.28 2aa1 h ALA 53 Ca 0.06 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 54.80 2aa1 h ALA 53 Cb 0.00 -0.28 -0.03 0.00 0.00 0.00 0.00 17.79 17.48 2aa1 h ALA 53 CO -0.01 0.50 0.29 0.82 0.00 0.00 0.00 179.25 180.85 2aa1 h ILE 54 N 1.00 1.19 -0.16 0.00 2.04 -0.97 -0.70 117.51 119.92 2aa1 h ILE 54 Ca 0.24 -0.51 -0.06 0.00 1.00 0.00 0.00 64.86 65.53 2aa1 h ILE 54 Cb 0.14 0.51 -0.01 0.00 -0.74 0.00 0.00 36.82 36.72 2aa1 h ILE 54 CO -0.03 0.21 -0.17 0.00 0.00 0.00 0.00 178.15 178.16 2aa1 h ALA 55 N 1.12 1.42 -0.00 1.87 0.00 -0.86 -2.41 119.26 120.40 2aa1 h ALA 55 Ca 0.19 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.86 2aa1 h ALA 55 Cb 0.07 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.77 2aa1 h ALA 55 CO -0.03 0.40 -0.27 1.04 0.00 0.00 0.00 179.25 180.40 2aa1 n GLN 56 N -4.23 0.28 -2.40 0.00 6.02 -0.64 -4.87 117.38 111.54 2aa1 n GLN 56 Ca -0.01 -0.12 -0.43 0.00 -0.01 0.00 0.00 57.00 56.43 2aa1 n GLN 56 Cb 0.31 -1.50 -0.02 0.00 1.02 0.00 0.00 30.24 30.05 2aa1 n GLN 56 CO 0.00 0.00 0.00 1.21 -1.01 0.00 0.00 177.06 177.26 2aa1 s ASN 57 N -2.81 6.57 0.33 1.08 3.84 -0.31 -4.91 114.94 118.73 2aa1 s ASN 57 Ca 0.18 1.10 0.05 0.00 0.21 0.00 0.00 52.86 54.40 2aa1 s ASN 57 Cb 0.19 -2.54 0.59 0.00 -0.55 0.00 0.00 41.25 38.94 2aa1 s ASN 57 CO 0.59 -1.18 1.84 0.00 -2.79 0.00 0.00 177.10 175.55 2aa1 h ALA 58 N 9.71 1.33 -0.20 1.71 0.00 -1.89 -2.32 119.26 127.60 2aa1 h ALA 58 Ca -0.27 -0.25 -0.13 0.00 0.00 0.00 0.00 54.91 54.27 2aa1 h ALA 58 Cb 1.10 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.76 2aa1 h ALA 58 CO 1.05 0.45 -0.42 0.52 0.00 0.00 0.00 179.25 180.86 2aa1 h MET 59 N 0.40 0.47 -0.24 0.00 2.86 -1.91 -0.33 114.93 116.19 2aa1 h MET 59 Ca 0.08 -0.24 -0.03 0.00 -2.06 0.00 0.00 59.70 57.45 2aa1 h MET 59 Cb 0.44 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.10 2aa1 h MET 59 CO 0.02 0.81 0.03 0.28 1.06 0.00 0.00 176.91 179.11 2aa1 h VAL 60 N 0.39 1.24 -0.25 -2.22 2.07 -1.81 -1.27 116.25 114.40 2aa1 h VAL 60 Ca 0.03 -0.80 0.02 0.00 0.82 0.00 0.00 66.70 66.77 2aa1 h VAL 60 Cb 0.89 1.30 -0.02 0.00 -1.52 0.00 0.00 31.29 31.95 2aa1 h VAL 60 CO 0.08 0.25 0.11 0.28 0.02 0.00 0.00 177.57 178.31 2aa1 h SER 61 N 0.19 0.16 -0.38 0.57 0.02 -1.24 0.02 113.55 112.90 2aa1 h SER 61 Ca 0.07 0.01 0.04 0.00 -0.84 0.00 0.00 61.79 61.07 2aa1 h SER 61 Cb 0.35 -0.01 -0.04 0.00 0.14 0.00 0.00 62.40 62.84 2aa1 h SER 61 CO 0.01 0.13 0.16 0.50 -1.14 0.00 0.00 176.83 176.48 2aa1 h LYS 62 N 0.24 0.33 -0.25 3.45 3.64 -0.92 -1.61 116.57 121.45 2aa1 h LYS 62 Ca 0.10 -0.02 -0.10 0.00 -1.27 0.00 0.00 60.65 59.36 2aa1 h LYS 62 Cb 0.04 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 31.77 2aa1 h LYS 62 CO -0.08 0.22 -0.28 1.25 -2.27 0.00 0.00 179.45 178.29 2aa1 h HIS 63 N 0.34 0.56 -0.82 1.91 2.76 -0.92 -1.92 115.15 117.05 2aa1 h HIS 63 Ca 0.17 -0.12 -0.04 0.00 -2.20 0.00 0.00 60.37 58.18 2aa1 h HIS 63 Cb 0.12 -0.13 -0.04 0.00 1.55 0.00 0.00 27.41 28.90 2aa1 h HIS 63 CO -0.12 0.72 0.37 0.78 -1.30 0.00 0.00 177.93 178.38 2aa1 h GLY 64 N 1.03 1.28 1.11 5.26 0.00 -0.44 -0.75 103.07 110.57 2aa1 h GLY 64 Ca 0.06 -0.65 -0.09 0.00 0.00 0.00 0.00 47.33 46.65 2aa1 h GLY 64 CO 0.05 0.62 0.07 -0.84 0.00 0.00 0.00 176.54 176.44 2aa1 h THR 65 N 1.18 1.26 -0.40 4.70 2.02 -1.00 -1.83 112.91 118.84 2aa1 h THR 65 Ca 0.28 -1.08 0.00 0.00 0.77 0.00 0.00 66.41 66.39 2aa1 h THR 65 Cb 0.15 0.70 -0.02 0.00 -1.74 0.00 0.00 68.15 67.24 2aa1 h THR 65 CO -0.03 0.40 0.26 0.74 0.37 0.00 0.00 175.52 177.26 2aa1 h THR 66 N 1.00 1.11 -0.15 3.16 2.02 -0.72 -0.57 112.91 118.75 2aa1 h THR 66 Ca 0.19 -0.21 -0.00 0.00 0.77 0.00 0.00 66.41 67.16 2aa1 h THR 66 Cb 0.48 0.53 -0.01 0.00 -1.74 0.00 0.00 68.15 67.42 2aa1 h THR 66 CO 0.02 0.11 0.09 0.40 0.37 0.00 0.00 175.52 176.50 2aa1 h ILE 67 N 0.54 1.08 -0.74 3.11 2.04 -0.94 -0.50 117.51 122.10 2aa1 h ILE 67 Ca 0.15 -0.20 -0.03 0.00 1.00 0.00 0.00 64.86 65.78 2aa1 h ILE 67 Cb -0.05 0.94 -0.03 0.00 -0.74 0.00 0.00 36.82 36.94 2aa1 h ILE 67 CO -0.03 0.07 0.34 0.25 0.00 0.00 0.00 178.15 178.78 2aa1 h LEU 68 N 0.16 0.98 -1.58 1.44 5.85 -1.16 -1.24 115.31 119.77 2aa1 h LEU 68 Ca 0.05 -0.14 -0.04 0.00 0.84 0.00 0.00 57.88 58.59 2aa1 h LEU 68 Cb 0.04 -0.25 -0.01 0.00 0.37 0.00 0.00 40.66 40.81 2aa1 h LEU 68 CO -0.01 0.85 -0.14 0.78 -0.34 0.00 0.00 178.44 179.59 2aa1 h ASN 69 N 1.05 0.09 0.43 1.25 4.21 -0.86 -1.74 115.58 120.00 2aa1 h ASN 69 Ca 0.25 -0.02 0.00 0.00 1.21 0.00 0.00 56.30 57.75 2aa1 h ASN 69 Cb 0.14 -0.02 0.00 0.00 -1.12 0.00 0.00 38.32 37.32 2aa1 h ASN 69 CO -0.03 0.24 0.00 0.61 -1.29 0.00 0.00 177.43 176.96 2aa1 n GLY 70 N -1.02 -1.02 0.09 2.83 0.00 -0.22 -2.24 105.19 103.62 2aa1 n GLY 70 Ca -0.02 0.06 0.12 0.00 0.00 0.00 0.00 46.02 46.19 2aa1 n GLY 70 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 2aa1 h LEU 71 N 0.00 0.00 -1.04 0.99 3.38 -1.25 -3.37 115.31 114.02 2aa1 h LEU 71 Ca 0.00 -0.13 0.08 0.00 0.09 0.00 0.00 57.88 57.92 2aa1 h LEU 71 Cb 0.21 0.00 -0.07 0.00 0.09 0.00 0.00 40.66 40.89 2aa1 h LEU 71 CO 0.00 0.06 0.64 0.44 0.09 0.00 0.00 178.44 179.67 2aa1 h ASP 72 N 0.00 0.99 0.16 -0.43 3.32 -1.57 -1.36 116.42 117.52 2aa1 h ASP 72 Ca 0.00 0.02 -0.03 0.00 0.02 0.00 0.00 57.03 57.04 2aa1 h ASP 72 Cb 0.81 -0.19 -0.00 0.00 0.22 0.00 0.00 39.33 40.16 2aa1 h ASP 72 CO 0.00 0.61 -0.14 0.08 -1.72 0.00 0.00 179.24 178.07 2aa1 h ARG 73 N 1.11 0.00 0.01 3.56 0.11 -1.79 -0.67 114.38 116.71 2aa1 h ARG 73 Ca 0.44 0.00 -0.23 0.00 0.10 0.00 0.00 59.98 60.29 2aa1 h ARG 73 Cb 0.24 0.00 0.02 0.00 1.11 0.00 0.00 29.97 31.34 2aa1 h ARG 73 CO -0.19 0.14 -0.91 0.00 0.10 0.00 0.00 179.97 179.11 2aa1 h ALA 74 N 1.86 0.10 -0.70 0.08 0.00 -1.52 -3.10 119.26 115.97 2aa1 h ALA 74 Ca -0.00 -0.66 -0.04 0.00 0.00 0.00 0.00 54.91 54.21 2aa1 h ALA 74 Cb 0.26 0.05 -0.03 0.00 0.00 0.00 0.00 17.79 18.07 2aa1 h ALA 74 CO 0.02 0.57 0.28 0.28 0.00 0.00 0.00 179.25 180.40 2aa1 h VAL 75 N 0.22 1.24 -0.50 0.00 2.07 -0.78 -2.81 116.25 115.68 2aa1 h VAL 75 Ca -0.12 -0.74 -0.08 0.00 0.82 0.00 0.00 66.70 66.58 2aa1 h VAL 75 Cb 1.59 0.40 -0.02 0.00 -1.52 0.00 0.00 31.29 31.74 2aa1 h VAL 75 CO 0.18 0.30 0.00 0.50 0.02 0.00 0.00 177.57 178.57 2aa1 h LYS 76 N 1.01 0.83 -2.52 1.57 3.64 -1.17 -3.37 116.57 116.55 2aa1 h LYS 76 Ca 0.24 -0.23 -0.59 0.00 -1.27 0.00 0.00 60.65 58.80 2aa1 h LYS 76 Cb 0.19 -0.09 -0.39 0.00 -0.41 0.00 0.00 32.23 31.53 2aa1 h LYS 76 CO -0.02 0.83 -0.89 1.21 -2.27 0.00 0.00 179.45 178.31 2aa1 s ASN 77 N -6.63 2.34 0.12 4.20 3.84 -1.13 -4.98 114.94 112.69 2aa1 s ASN 77 Ca -0.10 -2.68 0.15 0.00 0.21 0.00 0.00 52.86 50.44 2aa1 s ASN 77 Cb 0.15 -0.49 0.66 0.00 -0.55 0.00 0.00 41.25 41.01 2aa1 s ASN 77 CO 0.82 -0.23 1.45 0.23 -2.79 0.00 0.00 177.10 176.57 2aa1 n MET 78 N 3.38 0.07 -0.07 0.43 2.81 -1.07 -2.46 117.12 120.22 2aa1 n MET 78 Ca 0.20 0.42 0.12 0.00 -1.81 0.00 0.00 57.70 56.64 2aa1 n MET 78 Cb 0.42 -1.67 0.29 0.00 -0.71 0.00 0.00 33.22 31.55 2aa1 n MET 78 CO 0.00 0.00 0.00 -0.25 1.51 0.00 0.00 175.97 177.23 2aa1 n ASP 79 N -1.82 2.44 -1.92 7.83 8.00 -1.26 -4.31 116.55 125.51 2aa1 n ASP 79 Ca 0.01 -1.81 0.02 0.00 0.71 0.00 0.00 54.79 53.72 2aa1 n ASP 79 Cb 0.12 -0.09 0.04 0.00 -0.02 0.00 0.00 41.12 41.17 2aa1 n ASP 79 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 2aa1 n ASP 80 N 0.86 1.32 -0.23 -2.24 2.03 -1.03 -4.91 116.55 112.36 2aa1 n ASP 80 Ca 0.17 -2.14 -0.02 0.00 0.52 0.00 0.00 54.79 53.32 2aa1 n ASP 80 Cb 0.48 -0.37 0.18 0.00 -0.72 0.00 0.00 41.12 40.69 2aa1 n ASP 80 CO 0.00 0.00 0.00 0.40 -1.92 0.00 0.00 177.20 175.68 2aa1 h ILE 81 N 6.14 1.22 0.59 5.18 2.04 -1.75 -1.79 117.51 129.14 2aa1 h ILE 81 Ca -0.17 -0.59 -0.03 0.00 1.00 0.00 0.00 64.86 65.07 2aa1 h ILE 81 Cb 1.64 0.25 0.00 0.00 -0.74 0.00 0.00 36.82 37.98 2aa1 h ILE 81 CO 0.14 0.26 -0.29 0.74 0.00 0.00 0.00 178.15 179.00 2aa1 h THR 82 N 1.03 0.41 -0.68 -0.27 2.02 -1.91 -1.57 112.91 111.94 2aa1 h THR 82 Ca 0.26 0.00 -0.02 0.00 0.77 0.00 0.00 66.41 67.42 2aa1 h THR 82 Cb 0.06 0.41 -0.03 0.00 -1.74 0.00 0.00 68.15 66.85 2aa1 h THR 82 CO -0.04 0.00 0.35 0.78 0.37 0.00 0.00 175.52 176.99 2aa1 h ASN 83 N -0.80 0.87 -0.46 4.18 2.35 -1.95 -1.91 115.58 117.86 2aa1 h ASN 83 Ca -0.08 -0.11 0.02 0.00 -0.55 0.00 0.00 56.30 55.58 2aa1 h ASN 83 Cb 0.62 -0.22 -0.02 0.00 0.05 0.00 0.00 38.32 38.74 2aa1 h ASN 83 CO 0.13 0.74 0.31 0.74 -1.65 0.00 0.00 177.43 177.69 2aa1 h THR 84 N 0.94 1.08 -0.33 2.81 2.02 -1.18 -2.57 112.91 115.68 2aa1 h THR 84 Ca 0.24 -0.20 0.00 0.00 0.77 0.00 0.00 66.41 67.22 2aa1 h THR 84 Cb 0.07 0.46 0.00 0.00 -1.74 0.00 0.00 68.15 66.95 2aa1 h THR 84 CO -0.03 0.10 0.00 -1.22 0.37 0.00 0.00 175.52 174.74 2aa1 n TYR 85 N -4.47 0.42 -0.03 3.16 4.01 -0.60 -4.58 117.16 115.07 2aa1 n TYR 85 Ca 0.04 -0.21 -0.08 0.00 -0.16 0.00 0.00 57.90 57.49 2aa1 n TYR 85 Cb 0.10 0.00 -0.02 0.00 -0.31 0.00 0.00 39.34 39.11 2aa1 n TYR 85 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 2aa1 h ALA 86 N 4.55 -0.01 -0.69 -0.72 0.00 -0.92 0.25 119.26 121.72 2aa1 h ALA 86 Ca 0.00 0.07 -0.05 0.00 0.00 0.00 0.00 54.91 54.93 2aa1 h ALA 86 Cb 0.99 0.32 -0.03 0.00 0.00 0.00 0.00 17.79 19.07 2aa1 h ALA 86 CO 0.00 -0.58 0.23 1.49 0.00 0.00 0.00 179.25 180.40 2aa1 h GLU 87 N -0.15 1.07 -0.20 0.00 4.81 -1.81 -1.76 114.58 116.54 2aa1 h GLU 87 Ca 0.12 -0.22 -0.07 0.00 -0.13 0.00 0.00 59.36 59.05 2aa1 h GLU 87 Cb 0.32 -0.16 -0.01 0.00 0.63 0.00 0.00 28.75 29.53 2aa1 h GLU 87 CO -0.29 0.91 -0.21 1.25 -0.73 0.00 0.00 179.01 179.95 2aa1 h LEU 88 N 1.01 0.34 -0.39 1.64 5.85 -1.72 -1.00 115.31 121.05 2aa1 h LEU 88 Ca 0.23 -0.10 -0.07 0.00 0.84 0.00 0.00 57.88 58.78 2aa1 h LEU 88 Cb 0.28 -0.09 -0.01 0.00 0.37 0.00 0.00 40.66 41.20 2aa1 h LEU 88 CO -0.01 0.56 -0.03 -1.28 -0.34 0.00 0.00 178.44 177.34 2aa1 h SER 89 N 0.32 0.70 -0.70 1.25 0.87 0.00 -1.51 113.55 114.47 2aa1 h SER 89 Ca 0.05 -0.33 -0.04 0.00 -1.23 0.00 0.00 61.79 60.24 2aa1 h SER 89 Cb 0.55 -0.19 -0.03 0.00 -0.44 0.00 0.00 62.40 62.29 2aa1 h SER 89 CO 0.04 0.86 0.26 0.58 -0.53 0.00 0.00 176.83 178.04 2aa1 h VAL 90 N 0.52 1.25 0.10 2.23 2.07 -0.99 -1.73 116.25 119.70 2aa1 h VAL 90 Ca 0.11 -0.80 -0.00 0.00 0.82 0.00 0.00 66.70 66.82 2aa1 h VAL 90 Cb 0.52 0.46 -0.00 0.00 -1.52 0.00 0.00 31.29 30.74 2aa1 h VAL 90 CO 0.03 0.32 -0.06 0.25 0.02 0.00 0.00 177.57 178.13 2aa1 h LEU 91 N 1.01 -0.15 -1.29 2.57 5.85 -0.94 0.10 115.31 122.46 2aa1 h LEU 91 Ca 0.23 0.01 -0.02 0.00 0.84 0.00 0.00 57.88 58.94 2aa1 h LEU 91 Cb 0.24 0.04 -0.02 0.00 0.37 0.00 0.00 40.66 41.29 2aa1 h LEU 91 CO -0.02 -0.10 0.21 0.45 -0.34 0.00 0.00 178.44 178.64 2aa1 h HIS 92 N -0.15 0.69 0.20 1.25 3.86 -1.15 -0.10 115.15 119.75 2aa1 h HIS 92 Ca -0.01 -0.03 -0.01 0.00 -1.16 0.00 0.00 60.37 59.17 2aa1 h HIS 92 Cb 0.13 -0.22 0.00 0.00 1.06 0.00 0.00 27.41 28.38 2aa1 h HIS 92 CO -0.08 0.53 -0.10 1.03 0.86 0.00 0.00 177.93 180.17 2aa1 h SER 93 N 0.69 -0.23 1.05 2.45 0.87 -1.01 0.23 113.55 117.61 2aa1 h SER 93 Ca 0.17 0.01 -0.20 0.00 -1.23 0.00 0.00 61.79 60.54 2aa1 h SER 93 Cb 0.12 0.06 -0.03 0.00 -0.44 0.00 0.00 62.40 62.11 2aa1 h SER 93 CO -0.02 0.04 -0.96 -0.33 -0.53 0.00 0.00 176.83 175.04 2aa1 h GLU 94 N -0.69 0.00 0.00 2.24 5.08 -0.87 -2.85 114.58 117.49 2aa1 h GLU 94 Ca -0.03 0.00 -0.46 0.00 -1.00 0.00 0.00 59.36 57.87 2aa1 h GLU 94 Cb 0.21 0.00 -0.07 0.00 0.50 0.00 0.00 28.75 29.39 2aa1 h GLU 94 CO 0.05 0.88 -2.55 1.17 -1.00 0.00 0.00 179.01 177.56 2aa1 n LYS 95 N -3.31 0.60 0.10 2.33 4.81 -0.19 -4.66 118.16 117.84 2aa1 n LYS 95 Ca -0.01 0.25 0.04 0.00 -0.87 0.00 0.00 58.31 57.73 2aa1 n LYS 95 Cb 0.91 -1.49 -0.01 0.00 0.02 0.00 0.00 35.03 34.46 2aa1 n LYS 95 CO 0.00 0.00 0.00 -0.07 1.17 0.00 0.00 177.40 178.50 2aa1 h LEU 96 N -0.90 0.00 -1.58 3.14 3.38 -1.25 -3.49 115.31 114.62 2aa1 h LEU 96 Ca -0.70 0.00 -0.40 0.00 0.09 0.00 0.00 57.88 56.88 2aa1 h LEU 96 Cb 1.65 0.00 0.08 0.00 0.09 0.00 0.00 40.66 42.48 2aa1 h LEU 96 CO -0.39 0.37 -0.79 1.41 0.09 0.00 0.00 178.44 179.13 2aa1 n HIS 97 N -2.97 -2.11 -3.36 1.13 8.25 0.60 -4.96 115.22 111.79 2aa1 n HIS 97 Ca -0.03 0.89 -0.38 0.00 -0.26 0.00 0.00 57.72 57.95 2aa1 n HIS 97 Cb 0.72 -4.60 -0.06 0.00 1.12 0.00 0.00 29.99 27.16 2aa1 n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 2aa1 s VAL 98 N -3.51 5.17 -0.06 1.59 1.01 -0.02 -5.01 120.40 119.56 2aa1 s VAL 98 Ca 0.12 0.90 -0.30 0.00 0.00 0.00 0.00 61.98 62.71 2aa1 s VAL 98 Cb -0.06 -3.79 -0.06 0.00 0.00 0.00 0.00 36.38 32.48 2aa1 s VAL 98 CO 0.78 0.37 1.70 -0.62 0.00 0.00 0.00 175.10 177.34 2aa1 s ASP 99 N 0.37 6.58 0.67 3.32 -1.08 -1.26 -4.71 116.67 120.56 2aa1 s ASP 99 Ca 0.25 2.22 0.44 0.00 -0.52 0.00 0.00 52.55 54.94 2aa1 s ASP 99 Cb -0.15 -2.53 2.42 0.00 -1.46 0.00 0.00 42.92 41.19 2aa1 s ASP 99 CO 0.10 -1.00 2.37 1.55 0.52 0.00 0.00 175.17 178.71 2aa1 h PRO 100 N 9.94 0.00 0.00 4.34 0.13 -1.96 -1.24 132.00 143.21 2aa1 h PRO 100 Ca -0.40 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 64.70 2aa1 h PRO 100 Cb 1.18 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.31 2aa1 h PRO 100 CO 0.96 0.00 -0.14 0.22 -0.23 0.00 0.00 178.00 178.81 2aa1 h ASP 101 N 0.00 0.00 0.14 1.44 3.58 -1.99 -1.20 116.42 118.39 2aa1 h ASP 101 Ca 0.00 0.00 -0.01 0.00 0.42 0.00 0.00 57.03 57.44 2aa1 h ASP 101 Cb 0.01 0.00 -0.00 0.00 1.72 0.00 0.00 39.33 41.06 2aa1 h ASP 101 CO -0.00 0.14 -0.06 0.78 -2.88 0.00 0.00 179.24 177.21 2aa1 h ASN 102 N 0.00 0.00 -0.64 2.28 -0.26 -1.61 -1.34 115.58 114.01 2aa1 h ASN 102 Ca -0.00 0.00 -0.08 0.00 -0.56 0.00 0.00 56.30 55.66 2aa1 h ASN 102 Cb 0.29 0.00 -0.03 0.00 -1.06 0.00 0.00 38.32 37.52 2aa1 h ASN 102 CO 0.02 0.06 0.11 -0.26 -1.06 0.00 0.00 177.43 176.29 2aa1 h PHE 103 N 0.00 1.13 -0.60 1.19 0.04 -1.39 -0.06 116.94 117.25 2aa1 h PHE 103 Ca -0.00 -0.16 -0.05 0.00 2.80 0.00 0.00 57.97 60.57 2aa1 h PHE 103 Cb 0.15 -0.31 -0.03 0.00 2.20 0.00 0.00 35.95 37.96 2aa1 h PHE 103 CO 0.00 0.95 0.19 -0.22 -0.60 0.00 0.00 178.31 178.63 2aa1 h LYS 104 N 0.97 0.93 -0.63 1.51 3.64 -1.35 -0.51 116.57 121.14 2aa1 h LYS 104 Ca 0.19 -0.20 -0.07 0.00 -1.27 0.00 0.00 60.65 59.30 2aa1 h LYS 104 Cb 0.43 -0.13 -0.02 0.00 -0.41 0.00 0.00 32.23 32.09 2aa1 h LYS 104 CO 0.01 0.83 0.11 -0.07 -2.27 0.00 0.00 179.45 178.06 2aa1 h LEU 105 N 0.85 0.99 -0.47 5.20 3.38 -1.14 -1.10 115.31 123.02 2aa1 h LEU 105 Ca 0.19 -0.26 -0.05 0.00 0.09 0.00 0.00 57.88 57.85 2aa1 h LEU 105 Cb 0.29 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.76 2aa1 h LEU 105 CO -0.01 0.99 0.09 0.25 0.09 0.00 0.00 178.44 179.86 2aa1 h LEU 106 N 0.95 0.74 -1.10 1.67 7.12 -0.76 -1.77 115.31 122.15 2aa1 h LEU 106 Ca 0.19 -0.25 0.02 0.00 0.13 0.00 0.00 57.88 57.97 2aa1 h LEU 106 Cb 0.42 -0.20 -0.05 0.00 -0.53 0.00 0.00 40.66 40.31 2aa1 h LEU 106 CO 0.01 0.80 0.61 0.00 -0.13 0.00 0.00 178.44 179.73 2aa1 h ALA 107 N 0.97 1.36 -0.55 1.25 0.00 -0.79 0.59 119.26 122.09 2aa1 h ALA 107 Ca 0.15 -0.06 -0.06 0.00 0.00 0.00 0.00 54.91 54.94 2aa1 h ALA 107 Cb 0.37 -0.36 -0.02 0.00 0.00 0.00 0.00 17.79 17.77 2aa1 h ALA 107 CO 0.01 0.58 0.11 -0.44 0.00 0.00 0.00 179.25 179.51 2aa1 h ASP 108 N 1.23 0.86 -0.43 0.00 3.32 -0.83 -1.00 116.42 119.55 2aa1 h ASP 108 Ca 0.35 -0.25 -0.08 0.00 0.02 0.00 0.00 57.03 57.07 2aa1 h ASP 108 Cb -0.10 -0.23 -0.02 0.00 0.22 0.00 0.00 39.33 39.20 2aa1 h ASP 108 CO -0.08 0.89 -0.02 0.00 -1.72 0.00 0.00 179.24 178.30 2aa1 h LEU 110 N 0.78 0.60 -0.96 0.00 5.85 -0.60 0.11 115.31 121.09 2aa1 h LEU 110 Ca 0.15 -0.12 0.03 0.00 0.84 0.00 0.00 57.88 58.77 2aa1 h LEU 110 Cb 0.50 -0.15 -0.05 0.00 0.37 0.00 0.00 40.66 41.32 2aa1 h LEU 110 CO 0.03 0.56 0.63 0.74 -0.34 0.00 0.00 178.44 180.05 2aa1 h THR 111 N 0.61 1.18 -0.43 1.05 2.02 -0.88 0.16 112.91 116.62 2aa1 h THR 111 Ca 0.16 -0.42 -0.05 0.00 0.77 0.00 0.00 66.41 66.87 2aa1 h THR 111 Cb 0.11 -0.15 -0.02 0.00 -1.74 0.00 0.00 68.15 66.35 2aa1 h THR 111 CO -0.02 0.22 0.06 0.40 0.37 0.00 0.00 175.52 176.55 2aa1 h ILE 112 N 1.23 1.25 -0.44 3.11 1.08 -0.71 -0.34 117.51 122.68 2aa1 h ILE 112 Ca 0.37 -0.91 -0.06 0.00 -0.39 0.00 0.00 64.86 63.88 2aa1 h ILE 112 Cb -0.03 1.01 -0.02 0.00 -3.07 0.00 0.00 36.82 34.72 2aa1 h ILE 112 CO -0.11 0.31 0.05 0.58 -0.69 0.00 0.00 178.15 178.30 2aa1 h VAL 113 N 0.57 1.25 -0.68 1.67 2.07 -0.36 -1.90 116.25 118.87 2aa1 h VAL 113 Ca 0.13 -0.93 -0.05 0.00 0.82 0.00 0.00 66.70 66.66 2aa1 h VAL 113 Cb 0.40 1.00 -0.03 0.00 -1.52 0.00 0.00 31.29 31.13 2aa1 h VAL 113 CO 0.01 0.32 0.22 0.58 0.02 0.00 0.00 177.57 178.72 2aa1 h VAL 114 N 0.60 1.25 -0.62 2.57 2.07 -0.63 -1.10 116.25 120.40 2aa1 h VAL 114 Ca 0.13 -0.86 0.02 0.00 0.82 0.00 0.00 66.70 66.81 2aa1 h VAL 114 Cb 0.41 0.53 -0.04 0.00 -1.52 0.00 0.00 31.29 30.67 2aa1 h VAL 114 CO 0.01 0.33 0.39 0.00 0.02 0.00 0.00 177.57 178.33 2aa1 h ALA 115 N 1.09 0.80 -0.46 1.67 0.00 -0.86 -0.93 119.26 120.57 2aa1 h ALA 115 Ca 0.22 -0.03 -0.07 0.00 0.00 0.00 0.00 54.91 55.03 2aa1 h ALA 115 Cb 0.29 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.85 2aa1 h ALA 115 CO -0.01 0.16 -0.00 0.00 0.00 0.00 0.00 179.25 179.40 2aa1 h ALA 116 N 1.25 1.13 -0.42 0.00 0.00 -0.99 0.16 119.26 120.40 2aa1 h ALA 116 Ca 0.24 -0.26 -0.09 0.00 0.00 0.00 0.00 54.91 54.81 2aa1 h ALA 116 Cb -0.02 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 2aa1 h ALA 116 CO -0.08 0.56 -0.08 -0.09 0.00 0.00 0.00 179.25 179.55 2aa1 h ARG 117 N 0.71 0.79 0.00 0.00 9.65 -0.46 -3.33 114.38 121.75 2aa1 h ARG 117 Ca 0.14 -0.30 0.00 0.00 -1.10 0.00 0.00 59.98 58.72 2aa1 h ARG 117 Cb 0.44 -0.05 0.00 0.00 -1.39 0.00 0.00 29.97 28.97 2aa1 h ARG 117 CO 0.02 0.91 -1.08 1.19 2.80 0.00 0.00 179.97 183.81 2aa1 n PHE 118 N -4.33 0.00 0.00 2.20 3.01 -0.43 -5.05 117.46 112.87 2aa1 n PHE 118 Ca -0.01 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.45 2aa1 n PHE 118 Cb 0.36 -0.06 0.00 0.00 -0.01 0.00 0.00 39.48 39.77 2aa1 n PHE 118 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 2aa1 n GLY 119 N 1.48 3.26 0.37 1.37 0.00 0.04 -2.03 105.19 109.67 2aa1 n GLY 119 Ca 0.03 0.04 0.19 0.00 0.00 0.00 0.00 46.02 46.29 2aa1 n GLY 119 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 2aa1 h SER 120 N 0.00 0.00 0.93 1.61 0.02 -1.97 -0.94 113.55 113.20 2aa1 h SER 120 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 2aa1 h SER 120 Cb 0.00 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.54 2aa1 h SER 120 CO 0.00 0.00 0.00 0.00 -1.14 0.00 0.00 176.83 175.69 2aa1 h ALA 121 N 1.73 1.00 -0.63 3.77 0.00 -1.81 -3.34 119.26 119.98 2aa1 h ALA 121 Ca 0.22 0.00 -0.73 0.00 0.00 0.00 0.00 54.91 54.40 2aa1 h ALA 121 Cb 0.91 0.00 -0.10 0.00 0.00 0.00 0.00 17.79 18.60 2aa1 h ALA 121 CO -0.00 0.00 2.41 0.34 0.00 0.00 0.00 179.25 181.99 2aa1 n PHE 122 N -2.85 3.56 -1.26 0.00 7.35 -0.36 -4.87 117.46 119.03 2aa1 n PHE 122 Ca 0.01 -2.93 -0.29 0.00 -0.76 0.00 0.00 57.45 53.48 2aa1 n PHE 122 Cb 0.28 -2.28 0.20 0.00 0.35 0.00 0.00 39.48 38.03 2aa1 n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 2aa1 s THR 123 N 1.99 1.83 0.30 -2.13 -4.23 -1.26 -4.72 115.64 107.42 2aa1 s THR 123 Ca 0.44 0.00 -0.01 0.00 -1.18 0.00 0.00 61.69 60.95 2aa1 s THR 123 Cb 0.09 -2.58 0.21 0.00 1.34 0.00 0.00 72.50 71.57 2aa1 s THR 123 CO -0.02 0.00 1.91 1.23 -0.54 0.00 0.00 174.62 177.20 2aa1 h GLY 124 N -2.12 0.96 1.00 3.99 0.00 -1.95 0.17 103.07 105.11 2aa1 h GLY 124 Ca -0.49 -0.45 -0.07 0.00 0.00 0.00 0.00 47.33 46.33 2aa1 h GLY 124 CO 0.46 0.43 0.05 0.83 0.00 0.00 0.00 176.54 178.32 2aa1 h GLU 125 N 0.90 0.85 -0.47 4.80 3.07 -1.98 0.95 114.58 122.71 2aa1 h GLU 125 Ca 0.22 -0.24 -0.09 0.00 -0.50 0.00 0.00 59.36 58.75 2aa1 h GLU 125 Cb 0.08 -0.09 -0.02 0.00 -0.84 0.00 0.00 28.75 27.88 2aa1 h GLU 125 CO -0.03 0.86 -0.06 0.28 -1.40 0.00 0.00 179.01 178.66 2aa1 h VAL 126 N 0.73 1.27 -0.66 3.13 2.07 -1.75 -2.29 116.25 118.74 2aa1 h VAL 126 Ca 0.15 -1.16 -0.01 0.00 0.82 0.00 0.00 66.70 66.51 2aa1 h VAL 126 Cb 0.44 1.06 -0.03 0.00 -1.52 0.00 0.00 31.29 31.24 2aa1 h VAL 126 CO 0.02 0.40 0.39 -0.61 0.02 0.00 0.00 177.57 177.79 2aa1 h GLN 127 N 0.72 0.90 -0.41 1.57 4.15 -0.43 0.33 115.11 121.94 2aa1 h GLN 127 Ca 0.13 -0.09 0.02 0.00 0.77 0.00 0.00 58.65 59.47 2aa1 h GLN 127 Cb 0.59 -0.19 -0.03 0.00 0.21 0.00 0.00 27.48 28.07 2aa1 h GLN 127 CO 0.04 0.65 0.25 0.00 -1.93 0.00 0.00 178.83 177.84 2aa1 h ALA 128 N 1.20 0.52 -0.38 3.38 0.00 -0.63 0.41 119.26 123.76 2aa1 h ALA 128 Ca 0.24 -0.01 -0.07 0.00 0.00 0.00 0.00 54.91 55.07 2aa1 h ALA 128 Cb -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 2aa1 h ALA 128 CO -0.04 -0.07 -0.03 0.00 0.00 0.00 0.00 179.25 179.10 2aa1 h ALA 129 N 1.18 0.52 -0.27 0.00 0.00 -0.98 -1.27 119.26 118.43 2aa1 h ALA 129 Ca 0.16 -0.27 -0.01 0.00 0.00 0.00 0.00 54.91 54.78 2aa1 h ALA 129 Cb -0.00 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 2aa1 h ALA 129 CO -0.07 0.32 0.11 0.35 0.00 0.00 0.00 179.25 179.97 2aa1 h PHE 130 N 0.51 0.41 -0.22 0.00 3.57 -0.69 -1.49 116.94 119.02 2aa1 h PHE 130 Ca 0.10 -0.03 -0.09 0.00 3.53 0.00 0.00 57.97 61.49 2aa1 h PHE 130 Cb 0.52 -0.12 -0.01 0.00 2.79 0.00 0.00 35.95 39.12 2aa1 h PHE 130 CO 0.04 0.41 -0.24 1.96 -2.23 0.00 0.00 178.31 178.25 2aa1 h GLN 131 N 0.29 0.41 -0.33 1.11 4.20 -0.90 -0.27 115.11 119.62 2aa1 h GLN 131 Ca 0.09 -0.15 -0.03 0.00 0.06 0.00 0.00 58.65 58.62 2aa1 h GLN 131 Cb 0.17 -0.03 -0.01 0.00 0.30 0.00 0.00 27.48 27.90 2aa1 h GLN 131 CO -0.01 0.63 0.09 -0.22 -0.67 0.00 0.00 178.83 178.65 2aa1 h LYS 132 N 0.37 0.52 -0.04 1.46 3.64 -1.00 0.91 116.57 122.45 2aa1 h LYS 132 Ca 0.06 -0.12 -0.00 0.00 -1.27 0.00 0.00 60.65 59.32 2aa1 h LYS 132 Cb 0.63 -0.07 -0.00 0.00 -0.41 0.00 0.00 32.23 32.37 2aa1 h LYS 132 CO 0.04 0.57 0.02 0.35 -2.27 0.00 0.00 179.45 178.17 2aa1 h PHE 133 N 0.38 0.06 -0.41 1.91 3.57 -0.99 -2.45 116.94 119.01 2aa1 h PHE 133 Ca 0.10 -0.00 -0.03 0.00 3.53 0.00 0.00 57.97 61.57 2aa1 h PHE 133 Cb 0.28 -0.02 -0.02 0.00 2.79 0.00 0.00 35.95 38.98 2aa1 h PHE 133 CO 0.01 0.16 0.13 0.52 -2.23 0.00 0.00 178.31 176.90 2aa1 h MET 134 N -0.06 0.59 -0.57 1.11 2.86 -0.90 -1.99 114.93 115.96 2aa1 h MET 134 Ca 0.01 -0.09 -0.05 0.00 -2.06 0.00 0.00 59.70 57.51 2aa1 h MET 134 Cb 0.12 -0.10 -0.03 0.00 0.06 0.00 0.00 31.60 31.65 2aa1 h MET 134 CO -0.00 0.52 0.13 0.00 1.06 0.00 0.00 176.91 178.62 2aa1 h ALA 135 N 1.56 1.17 -0.38 6.32 0.00 -0.59 0.57 119.26 127.91 2aa1 h ALA 135 Ca 0.14 -0.21 -0.14 0.00 0.00 0.00 0.00 54.91 54.70 2aa1 h ALA 135 Cb 0.18 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 2aa1 h ALA 135 CO -0.01 0.57 -0.30 0.28 0.00 0.00 0.00 179.25 179.79 2aa1 h VAL 136 N 0.84 1.28 -0.14 0.00 2.07 -0.94 -0.78 116.25 118.58 2aa1 h VAL 136 Ca 0.18 -1.46 -0.01 0.00 0.82 0.00 0.00 66.70 66.23 2aa1 h VAL 136 Cb 0.31 1.37 -0.01 0.00 -1.52 0.00 0.00 31.29 31.44 2aa1 h VAL 136 CO -0.00 0.49 0.07 0.58 0.02 0.00 0.00 177.57 178.73 2aa1 h VAL 137 N 0.69 1.13 -0.67 2.57 2.07 -0.99 -0.64 116.25 120.41 2aa1 h VAL 137 Ca 0.07 -0.37 0.01 0.00 0.82 0.00 0.00 66.70 67.24 2aa1 h VAL 137 Cb 0.88 1.11 -0.04 0.00 -1.52 0.00 0.00 31.29 31.72 2aa1 h VAL 137 CO 0.08 0.12 0.43 0.58 0.02 0.00 0.00 177.57 178.80 2aa1 h VAL 138 N 0.10 1.14 -0.31 2.57 2.07 -0.83 0.04 116.25 121.04 2aa1 h VAL 138 Ca 0.05 -0.30 -0.01 0.00 0.82 0.00 0.00 66.70 67.26 2aa1 h VAL 138 Cb 0.12 0.19 -0.01 0.00 -1.52 0.00 0.00 31.29 30.07 2aa1 h VAL 138 CO -0.01 0.16 0.14 -1.28 0.02 0.00 0.00 177.57 176.61 2aa1 h SER 139 N 0.87 0.41 -0.60 0.57 0.87 -0.96 -2.64 113.55 112.07 2aa1 h SER 139 Ca 0.25 -0.13 0.00 0.00 -1.23 0.00 0.00 61.79 60.68 2aa1 h SER 139 Cb -0.06 -0.10 -0.03 0.00 -0.44 0.00 0.00 62.40 61.76 2aa1 h SER 139 CO -0.07 0.43 0.38 -1.28 -0.53 0.00 0.00 176.83 175.76 2aa1 h SER 140 N 0.36 0.71 0.16 6.23 0.87 -0.55 -1.58 113.55 119.74 2aa1 h SER 140 Ca 0.10 -0.04 -0.02 0.00 -1.23 0.00 0.00 61.79 60.60 2aa1 h SER 140 Cb 0.13 -0.18 -0.00 0.00 -0.44 0.00 0.00 62.40 61.91 2aa1 h SER 140 CO -0.01 0.54 -0.10 -0.07 -0.53 0.00 0.00 176.83 176.65 2aa1 h LEU 141 N 0.81 0.00 -2.08 2.23 3.38 -0.82 -2.35 115.31 116.49 2aa1 h LEU 141 Ca 0.22 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.19 2aa1 h LEU 141 Cb -0.06 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.69 2aa1 h LEU 141 CO -0.04 0.10 0.00 0.61 0.09 0.00 0.00 178.44 179.20 2aa1 n GLY 142 N -1.08 1.22 0.27 0.83 0.00 -0.94 -4.39 105.19 101.11 2aa1 n GLY 142 Ca -0.02 -0.66 -0.01 0.00 0.00 0.00 0.00 46.02 45.33 2aa1 n GLY 142 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 2aa1 h LYS 143 N 4.21 0.58 -0.61 1.61 3.64 -0.73 -3.06 116.57 122.21 2aa1 h LYS 143 Ca 0.00 -0.14 0.00 0.00 -1.27 0.00 0.00 60.65 59.24 2aa1 h LYS 143 Cb 0.92 -0.08 0.00 0.00 -0.41 0.00 0.00 32.23 32.67 2aa1 h LYS 143 CO 0.00 0.62 0.00 1.04 -2.27 0.00 0.00 179.45 178.84 2aa1 n GLN 144 N -4.25 2.48 -2.63 1.90 1.13 -1.26 -4.87 117.38 109.88 2aa1 n GLN 144 Ca 0.02 -1.47 -0.43 0.00 -1.94 0.00 0.00 57.00 53.18 2aa1 n GLN 144 Cb 0.27 -1.63 -0.02 0.00 0.11 0.00 0.00 30.24 28.97 2aa1 n GLN 144 CO 0.00 0.00 0.00 0.71 -1.44 0.00 0.00 177.06 176.33 2aa1 s TYR 145 N -1.72 3.19 0.00 1.08 1.51 -1.16 -4.73 117.35 115.52 2aa1 s TYR 145 Ca 0.26 1.29 0.00 0.00 -1.01 0.00 0.00 57.07 57.61 2aa1 s TYR 145 Cb 0.17 -3.50 0.00 0.00 -0.11 0.00 0.00 41.96 38.52 2aa1 s TYR 145 CO 0.12 -0.74 0.24 0.54 -1.11 0.00 0.00 175.55 174.60