#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 2.56 0.22 5.55 2.56 -1.26 -5.04 118.70 123.29 2aa1 s GLU 2 Ca 0.00 -1.53 -0.30 0.00 0.00 0.00 0.00 54.97 53.14 2aa1 s GLU 2 Cb 0.00 -3.80 -0.08 0.00 2.00 0.00 0.00 34.13 32.24 2aa1 s GLU 2 CO 0.00 -1.00 1.02 -1.58 -0.56 0.00 0.00 175.26 173.14 2aa1 s TRP 3 N 1.40 3.77 0.41 5.30 0.52 -1.26 -5.06 118.94 124.03 2aa1 s TRP 3 Ca 0.04 1.78 -0.00 0.00 0.02 0.00 0.00 56.10 57.93 2aa1 s TRP 3 Cb -0.24 -3.13 -0.02 0.00 -1.15 0.00 0.00 33.47 28.93 2aa1 s TRP 3 CO 0.01 -0.07 0.63 0.95 0.02 0.00 0.00 176.95 178.50 2aa1 s THR 4 N -0.83 4.56 0.37 2.01 -4.23 -1.26 -4.96 115.64 111.30 2aa1 s THR 4 Ca 0.44 -0.40 0.05 0.00 -1.18 0.00 0.00 61.69 60.60 2aa1 s THR 4 Cb -0.28 -3.68 0.23 0.00 1.34 0.00 0.00 72.50 70.11 2aa1 s THR 4 CO 0.35 -0.49 1.98 0.44 -0.54 0.00 0.00 174.62 176.37 2aa1 h ASP 5 N 0.52 0.55 -0.45 3.99 3.32 -1.99 -1.84 116.42 120.52 2aa1 h ASP 5 Ca -0.48 -0.04 -0.01 0.00 0.02 0.00 0.00 57.03 56.52 2aa1 h ASP 5 Cb 1.23 -0.14 -0.02 0.00 0.22 0.00 0.00 39.33 40.62 2aa1 h ASP 5 CO 0.59 0.47 0.24 0.15 -1.72 0.00 0.00 179.24 178.97 2aa1 h PHE 6 N 0.62 0.62 -0.43 4.55 3.57 -1.99 -0.13 116.94 123.76 2aa1 h PHE 6 Ca 0.16 -0.02 -0.03 0.00 3.53 0.00 0.00 57.97 61.61 2aa1 h PHE 6 Cb 0.06 -0.20 -0.02 0.00 2.79 0.00 0.00 35.95 38.58 2aa1 h PHE 6 CO 0.00 0.47 0.17 0.93 -2.23 0.00 0.00 178.31 177.65 2aa1 h GLU 7 N 0.59 0.65 -0.22 1.11 5.08 -1.80 0.44 114.58 120.43 2aa1 h GLU 7 Ca 0.16 -0.12 -0.00 0.00 -1.00 0.00 0.00 59.36 58.39 2aa1 h GLU 7 Cb 0.06 -0.10 -0.01 0.00 0.50 0.00 0.00 28.75 29.20 2aa1 h GLU 7 CO -0.02 0.61 0.14 0.00 -1.00 0.00 0.00 179.01 178.73 2aa1 h ARG 8 N 0.56 0.30 -0.25 2.33 3.08 -1.13 -1.53 114.38 117.75 2aa1 h ARG 8 Ca 0.14 -0.03 -0.01 0.00 0.07 0.00 0.00 59.98 60.15 2aa1 h ARG 8 Cb 0.21 -0.06 -0.01 0.00 0.08 0.00 0.00 29.97 30.18 2aa1 h ARG 8 CO -0.01 0.24 0.11 0.00 -1.07 0.00 0.00 179.97 179.24 2aa1 h ALA 9 N 1.04 0.32 -0.59 0.04 0.00 -0.89 -2.48 119.26 116.70 2aa1 h ALA 9 Ca 0.08 -0.10 0.03 0.00 0.00 0.00 0.00 54.91 54.92 2aa1 h ALA 9 Cb 0.02 -0.10 -0.04 0.00 0.00 0.00 0.00 17.79 17.67 2aa1 h ALA 9 CO -0.02 -0.10 0.35 1.15 0.00 0.00 0.00 179.25 180.63 2aa1 h THR 10 N 0.26 1.05 -0.39 0.00 2.02 -0.76 0.51 112.91 115.60 2aa1 h THR 10 Ca 0.08 -0.23 -0.02 0.00 0.77 0.00 0.00 66.41 67.01 2aa1 h THR 10 Cb 0.15 0.30 -0.02 0.00 -1.74 0.00 0.00 68.15 66.85 2aa1 h THR 10 CO -0.01 0.12 0.15 0.40 0.37 0.00 0.00 175.52 176.56 2aa1 h ILE 11 N 0.68 1.20 -0.41 3.11 1.08 -1.20 -0.97 117.51 121.00 2aa1 h ILE 11 Ca 0.24 -0.61 -0.01 0.00 -0.39 0.00 0.00 64.86 64.09 2aa1 h ILE 11 Cb 0.05 0.87 -0.02 0.00 -3.07 0.00 0.00 36.82 34.65 2aa1 h ILE 11 CO -0.11 0.22 0.21 0.50 -0.69 0.00 0.00 178.15 178.27 2aa1 h LYS 12 N 0.48 0.59 0.34 2.37 1.63 -1.13 -2.05 116.57 118.81 2aa1 h LYS 12 Ca 0.13 -0.08 -0.00 0.00 -0.85 0.00 0.00 60.65 59.85 2aa1 h LYS 12 Cb 0.20 -0.11 -0.02 0.00 -0.60 0.00 0.00 32.23 31.69 2aa1 h LYS 12 CO -0.01 0.50 -0.35 0.22 -3.45 0.00 0.00 179.45 176.36 2aa1 h ASP 13 N 0.53 -0.95 0.20 4.20 3.58 -0.67 -1.14 116.42 122.16 2aa1 h ASP 13 Ca 0.14 0.08 0.01 0.00 0.42 0.00 0.00 57.03 57.69 2aa1 h ASP 13 Cb 0.10 0.32 -0.04 0.00 1.72 0.00 0.00 39.33 41.43 2aa1 h ASP 13 CO -0.02 -0.49 -0.45 0.40 -2.88 0.00 0.00 179.24 175.80 2aa1 h ILE 14 N -0.72 0.11 -0.60 2.25 2.04 -1.09 -2.58 117.51 116.92 2aa1 h ILE 14 Ca -0.02 0.00 -0.00 0.00 1.00 0.00 0.00 64.86 65.83 2aa1 h ILE 14 Cb 0.66 0.11 -0.03 0.00 -0.74 0.00 0.00 36.82 36.82 2aa1 h ILE 14 CO -0.07 0.00 0.36 -0.26 0.00 0.00 0.00 178.15 178.18 2aa1 h PHE 15 N -0.74 0.78 0.00 1.37 0.04 -1.32 -1.47 116.94 115.60 2aa1 h PHE 15 Ca 0.00 0.00 -0.02 0.00 2.80 0.00 0.00 57.97 60.75 2aa1 h PHE 15 Cb 0.73 -0.26 -0.00 0.00 2.20 0.00 0.00 35.95 38.62 2aa1 h PHE 15 CO -0.35 0.52 -0.10 0.77 -0.60 0.00 0.00 178.31 178.55 2aa1 h SER 16 N 0.82 0.00 0.27 2.17 0.02 -1.03 -2.82 113.55 112.98 2aa1 h SER 16 Ca 0.22 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.17 2aa1 h SER 16 Cb -0.03 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.51 2aa1 h SER 16 CO -0.04 0.10 -0.77 0.29 -1.14 0.00 0.00 176.83 175.27 2aa1 n LYS 17 N -3.30 0.02 -2.89 3.45 5.02 -0.60 -4.93 118.16 114.94 2aa1 n LYS 17 Ca -0.00 -0.00 -0.40 0.00 -2.02 0.00 0.00 58.31 55.88 2aa1 n LYS 17 Cb 0.31 -1.51 -0.05 0.00 -0.02 0.00 0.00 35.03 33.77 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 -3.08 4.50 -0.70 -0.35 1.43 -0.92 -5.00 118.68 114.56 2aa1 s LEU 18 Ca 0.09 1.62 -0.19 0.00 -1.03 0.00 0.00 54.13 54.62 2aa1 s LEU 18 Cb 0.17 -3.38 0.12 0.00 0.03 0.00 0.00 46.19 43.13 2aa1 s LEU 18 CO 0.79 0.02 0.83 -0.70 0.23 0.00 0.00 176.35 177.52 2aa1 s GLU 19 N -0.24 3.24 0.32 1.70 2.12 -1.26 -4.94 118.70 119.64 2aa1 s GLU 19 Ca 0.41 -1.49 0.11 0.00 0.36 0.00 0.00 54.97 54.35 2aa1 s GLU 19 Cb -0.22 -4.42 0.94 0.00 0.26 0.00 0.00 34.13 30.69 2aa1 s GLU 19 CO 0.26 -1.60 1.70 1.88 -0.54 0.00 0.00 175.26 176.97 2aa1 h TYR 20 N 8.99 0.95 0.00 5.30 -1.99 -1.94 0.51 116.97 128.79 2aa1 h TYR 20 Ca -0.15 0.04 0.00 0.00 2.00 0.00 0.00 58.73 60.62 2aa1 h TYR 20 Cb 1.07 -0.26 0.00 0.00 2.00 0.00 0.00 36.73 39.54 2aa1 h TYR 20 CO 0.95 -0.03 0.00 -0.40 -0.00 0.00 0.00 178.16 178.68 2aa1 n ASP 21 N -4.96 0.00 -0.00 3.88 5.68 -1.26 -0.79 116.55 119.09 2aa1 n ASP 21 Ca 0.28 -1.20 -0.03 0.00 -0.50 0.00 0.00 54.79 53.34 2aa1 n ASP 21 Cb 0.82 0.00 -0.01 0.00 -1.14 0.00 0.00 41.12 40.79 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 -0.80 0.33 -0.17 2.12 0.31 -0.18 -4.62 118.33 115.33 2aa1 n VAL 22 Ca 0.12 0.03 -0.11 0.00 -0.01 0.00 0.00 64.34 64.38 2aa1 n VAL 22 Cb 0.06 -1.56 0.01 0.00 -0.91 0.00 0.00 33.84 31.44 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 -0.09 1.27 0.71 2.52 2.07 -1.03 -2.25 116.25 119.44 2aa1 h VAL 23 Ca -0.06 -1.32 -0.03 0.00 0.82 0.00 0.00 66.70 66.11 2aa1 h VAL 23 Cb 0.89 1.04 -0.00 0.00 -1.52 0.00 0.00 31.29 31.70 2aa1 h VAL 23 CO -0.03 0.46 -0.41 1.23 0.02 0.00 0.00 177.57 178.84 2aa1 h GLY 24 N 0.91 -1.12 0.56 2.17 0.00 -1.17 -0.40 103.07 104.01 2aa1 h GLY 24 Ca 0.13 0.45 0.06 0.00 0.00 0.00 0.00 47.33 47.97 2aa1 h GLY 24 CO 0.06 -0.40 0.16 -2.55 0.00 0.00 0.00 176.54 173.81 2aa1 h PRO 25 N -1.04 0.32 -0.64 4.80 0.11 -1.72 -2.00 132.00 131.83 2aa1 h PRO 25 Ca -0.09 -0.02 0.04 0.00 0.11 0.00 0.00 66.00 66.04 2aa1 h PRO 25 Cb 0.83 -0.07 -0.05 0.00 0.11 0.00 0.00 31.00 31.82 2aa1 h PRO 25 CO 0.11 0.21 0.38 0.00 -0.21 0.00 0.00 178.00 178.49 2aa1 h ALA 26 N 1.31 0.85 0.21 -0.75 0.00 -1.29 -0.08 119.26 119.51 2aa1 h ALA 26 Ca 0.22 -0.00 -0.01 0.00 0.00 0.00 0.00 54.91 55.12 2aa1 h ALA 26 Cb 0.23 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 17.86 2aa1 h ALA 26 CO -0.23 0.09 -0.10 1.15 0.00 0.00 0.00 179.25 180.16 2aa1 h THR 27 N 0.72 0.83 -0.58 0.00 2.02 -0.65 -0.19 112.91 115.06 2aa1 h THR 27 Ca 0.27 -0.20 -0.06 0.00 0.77 0.00 0.00 66.41 67.19 2aa1 h THR 27 Cb 0.10 0.95 -0.02 0.00 -1.74 0.00 0.00 68.15 67.43 2aa1 h THR 27 CO -0.14 0.05 0.14 0.25 0.37 0.00 0.00 175.52 176.18 2aa1 h LEU 28 N -0.39 0.88 -0.70 2.58 5.85 -1.20 -1.22 115.31 121.11 2aa1 h LEU 28 Ca -0.03 -0.24 -0.01 0.00 0.84 0.00 0.00 57.88 58.45 2aa1 h LEU 28 Cb 0.30 -0.23 -0.03 0.00 0.37 0.00 0.00 40.66 41.06 2aa1 h LEU 28 CO 0.05 0.89 0.41 0.00 -0.34 0.00 0.00 178.44 179.45 2aa1 h ALA 29 N 1.02 0.89 -0.57 1.25 0.00 -0.96 -0.55 119.26 120.35 2aa1 h ALA 29 Ca 0.18 -0.09 -0.03 0.00 0.00 0.00 0.00 54.91 54.97 2aa1 h ALA 29 Cb 0.36 -0.28 -0.03 0.00 0.00 0.00 0.00 17.79 17.84 2aa1 h ALA 29 CO 0.00 0.37 0.26 -0.09 0.00 0.00 0.00 179.25 179.79 2aa1 h ARG 30 N 0.95 0.84 -0.80 0.00 2.43 -0.73 -2.30 114.38 114.76 2aa1 h ARG 30 Ca 0.25 -0.13 -0.02 0.00 -0.81 0.00 0.00 59.98 59.26 2aa1 h ARG 30 Cb -0.01 -0.14 -0.04 0.00 -0.42 0.00 0.00 29.97 29.36 2aa1 h ARG 30 CO -0.04 0.70 0.40 0.00 -1.51 0.00 0.00 179.97 179.51 2aa1 h LEU 32 N 1.12 0.00 0.02 0.00 3.38 -0.80 0.65 115.31 119.68 2aa1 h LEU 32 Ca 0.28 0.00 -0.19 0.00 0.09 0.00 0.00 57.88 58.06 2aa1 h LEU 32 Cb 0.09 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.82 2aa1 h LEU 32 CO -0.04 0.22 -1.02 0.58 0.09 0.00 0.00 178.44 178.27 2aa1 h VAL 33 N 0.00 1.13 -0.05 1.22 2.07 -0.85 -3.21 116.25 116.56 2aa1 h VAL 33 Ca -0.00 -2.26 -0.15 0.00 0.82 0.00 0.00 66.70 65.11 2aa1 h VAL 33 Cb 0.51 2.59 -0.01 0.00 -1.52 0.00 0.00 31.29 32.86 2aa1 h VAL 33 CO 0.03 0.47 -0.64 0.58 0.02 0.00 0.00 177.57 178.03 2aa1 h VAL 34 N -0.84 1.41 -2.14 2.57 2.07 -0.83 -3.35 116.25 115.13 2aa1 h VAL 34 Ca -0.26 -2.07 -0.58 0.00 0.82 0.00 0.00 66.70 64.60 2aa1 h VAL 34 Cb 1.34 2.07 -0.40 0.00 -1.52 0.00 0.00 31.29 32.78 2aa1 h VAL 34 CO -0.11 0.61 -0.87 -1.22 0.02 0.00 0.00 177.57 176.00 2aa1 n TYR 35 N -3.84 1.40 -0.44 1.57 4.01 0.22 -4.99 117.16 115.09 2aa1 n TYR 35 Ca -0.02 -3.82 0.39 0.00 -0.16 0.00 0.00 57.90 54.29 2aa1 n TYR 35 Cb 0.64 -0.41 0.74 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 4.21 0.05 0.00 -0.72 0.11 -1.69 -0.80 132.00 133.16 2aa1 h PRO 36 Ca 0.14 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.24 2aa1 h PRO 36 Cb 0.79 -0.01 0.00 0.00 0.11 0.00 0.00 31.00 31.89 2aa1 h PRO 36 CO 0.62 0.03 0.00 0.11 -0.21 0.00 0.00 178.00 178.55 2aa1 h TRP 37 N 0.05 0.00 0.00 0.65 0.09 -1.90 -0.93 115.95 113.91 2aa1 h TRP 37 Ca 0.70 0.00 0.00 0.00 0.09 0.00 0.00 58.89 59.68 2aa1 h TRP 37 Cb 2.64 0.00 0.00 0.00 0.08 0.00 0.00 29.16 31.88 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 -3.01 0.97 0.44 0.12 -2.24 -0.31 -1.90 114.28 108.36 2aa1 n THR 38 Ca -0.03 0.31 0.11 0.00 -2.27 0.00 0.00 64.05 62.17 2aa1 n THR 38 Cb 0.08 -1.20 0.44 0.00 -2.10 0.00 0.00 70.33 67.55 2aa1 n THR 38 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2aa1 n GLN 39 N -2.00 0.14 -0.32 -0.78 6.02 -0.35 -3.52 117.38 116.56 2aa1 n GLN 39 Ca 0.02 0.36 0.21 0.00 -0.01 0.00 0.00 57.00 57.58 2aa1 n GLN 39 Cb 0.18 -1.76 0.47 0.00 1.02 0.00 0.00 30.24 30.15 2aa1 n GLN 39 CO 0.00 0.00 0.00 -0.09 -1.01 0.00 0.00 177.06 175.96 2aa1 h ARG 40 N 0.00 0.44 -0.42 -1.09 2.43 -1.59 -0.69 114.38 113.46 2aa1 h ARG 40 Ca 0.00 -0.03 0.00 0.00 -0.81 0.00 0.00 59.98 59.14 2aa1 h ARG 40 Cb 0.35 -0.10 0.00 0.00 -0.42 0.00 0.00 29.97 29.80 2aa1 h ARG 40 CO 0.00 0.29 0.00 0.66 -1.51 0.00 0.00 179.97 179.41 2aa1 n TYR 41 N -4.67 0.55 -2.16 2.20 4.02 -1.23 -4.28 117.16 111.59 2aa1 n TYR 41 Ca 0.25 -0.28 -0.18 0.00 -0.01 0.00 0.00 57.90 57.68 2aa1 n TYR 41 Cb 0.82 0.00 0.03 0.00 -0.02 0.00 0.00 39.34 40.18 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 0.88 2.34 0.28 -0.72 3.72 -0.27 -4.79 117.46 118.90 2aa1 n PHE 42 Ca 0.17 -2.16 0.15 0.00 -0.05 0.00 0.00 57.45 55.56 2aa1 n PHE 42 Cb 0.42 -0.31 0.78 0.00 -0.94 0.00 0.00 39.48 39.43 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 2.20 0.00 -2.82 1.37 0.00 -1.75 -2.11 103.07 99.98 2aa1 h GLY 43 Ca 0.25 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.58 2aa1 h GLY 43 CO 0.62 0.00 0.00 0.28 0.00 0.00 0.00 176.54 177.44 2aa1 n LYS 44 N -3.41 3.83 0.00 4.80 5.02 -1.26 -4.35 118.16 122.79 2aa1 n LYS 44 Ca -0.01 -2.89 0.12 0.00 -2.02 0.00 0.00 58.31 53.51 2aa1 n LYS 44 Cb 0.24 -1.92 0.16 0.00 -0.02 0.00 0.00 35.03 33.48 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 0.72 0.00 0.00 2.13 3.01 -0.79 -5.08 117.46 117.45 2aa1 n PHE 45 Ca 0.25 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.71 2aa1 n PHE 45 Cb 0.93 -0.04 0.00 0.00 -0.01 0.00 0.00 39.48 40.36 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 1.37 -0.72 3.66 1.37 0.00 -1.26 -4.61 105.19 105.00 2aa1 n GLY 46 Ca 0.11 -1.89 -0.42 0.00 0.00 0.00 0.00 46.02 43.82 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 6.58 -0.01 1.61 3.84 -1.26 -4.85 114.94 116.85 2aa1 s ASN 47 Ca 0.00 2.42 0.07 0.00 0.21 0.00 0.00 52.86 55.56 2aa1 s ASN 47 Cb 0.00 -2.53 0.12 0.00 -0.55 0.00 0.00 41.25 38.29 2aa1 s ASN 47 CO 0.00 -0.97 1.05 0.18 -2.79 0.00 0.00 177.10 174.56 2aa1 n LEU 48 N 7.23 0.34 0.18 3.21 4.77 -1.26 -4.21 117.00 127.26 2aa1 n LEU 48 Ca 0.18 -1.34 0.13 0.00 -0.03 0.00 0.00 56.01 54.96 2aa1 n LEU 48 Cb 0.42 -0.02 0.59 0.00 -2.33 0.00 0.00 43.42 42.08 2aa1 n LEU 48 CO 0.65 0.34 0.90 0.10 -1.33 0.00 0.00 177.39 178.04 2aa1 h TYR 49 N 0.27 0.00 -3.19 -1.77 -0.00 -1.94 -3.46 116.97 106.87 2aa1 h TYR 49 Ca -0.06 0.00 0.02 0.00 0.00 0.00 0.00 58.73 58.69 2aa1 h TYR 49 Cb 1.51 0.00 -0.07 0.00 0.00 0.00 0.00 36.73 38.17 2aa1 h TYR 49 CO 0.12 0.00 0.12 0.54 -0.00 0.00 0.00 178.16 178.94 2aa1 s ASN 50 N -4.55 -0.24 0.18 0.10 2.20 -1.26 -5.04 114.94 106.32 2aa1 s ASN 50 Ca 0.02 -0.62 -0.14 0.00 -0.94 0.00 0.00 52.86 51.19 2aa1 s ASN 50 Cb 0.09 0.66 0.16 0.00 -2.00 0.00 0.00 41.25 40.17 2aa1 s ASN 50 CO 0.39 -1.23 1.72 0.00 -2.94 0.00 0.00 177.10 175.04 2aa1 h ALA 51 N 2.09 0.51 -0.74 3.54 0.00 -1.98 -0.71 119.26 121.98 2aa1 h ALA 51 Ca -0.23 0.10 -0.03 0.00 0.00 0.00 0.00 54.91 54.75 2aa1 h ALA 51 Cb 1.26 0.13 -0.03 0.00 0.00 0.00 0.00 17.79 19.15 2aa1 h ALA 51 CO 0.29 -0.32 0.35 0.00 0.00 0.00 0.00 179.25 179.58 2aa1 h ALA 52 N 1.36 0.95 -0.55 0.00 0.00 -1.98 -0.83 119.26 118.21 2aa1 h ALA 52 Ca 0.23 -0.15 -0.04 0.00 0.00 0.00 0.00 54.91 54.95 2aa1 h ALA 52 Cb 0.30 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 17.78 2aa1 h ALA 52 CO -0.31 0.52 0.17 0.00 0.00 0.00 0.00 179.25 179.63 2aa1 h ALA 53 N 1.18 0.72 -0.70 0.00 0.00 -1.74 -1.62 119.26 117.09 2aa1 h ALA 53 Ca 0.25 -0.19 -0.07 0.00 0.00 0.00 0.00 54.91 54.91 2aa1 h ALA 53 Cb 0.12 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.67 2aa1 h ALA 53 CO -0.03 0.38 0.18 0.82 0.00 0.00 0.00 179.25 180.59 2aa1 h ILE 54 N 0.76 1.26 -0.03 0.00 2.04 -0.87 -1.28 117.51 119.39 2aa1 h ILE 54 Ca 0.18 -0.95 -0.06 0.00 1.00 0.00 0.00 64.86 65.03 2aa1 h ILE 54 Cb 0.28 0.53 -0.01 0.00 -0.74 0.00 0.00 36.82 36.88 2aa1 h ILE 54 CO -0.01 0.36 -0.26 0.00 0.00 0.00 0.00 178.15 178.25 2aa1 h ALA 55 N 1.14 1.52 -0.01 1.87 0.00 -0.82 -2.31 119.26 120.64 2aa1 h ALA 55 Ca 0.22 -0.25 0.00 0.00 0.00 0.00 0.00 54.91 54.88 2aa1 h ALA 55 Cb 0.35 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.09 2aa1 h ALA 55 CO 0.00 0.36 -0.22 1.04 0.00 0.00 0.00 179.25 180.43 2aa1 n GLN 56 N -4.21 1.16 -2.43 0.00 6.02 -0.64 -4.88 117.38 112.40 2aa1 n GLN 56 Ca -0.02 -0.76 -0.43 0.00 -0.01 0.00 0.00 57.00 55.79 2aa1 n GLN 56 Cb 0.32 -1.48 -0.02 0.00 1.02 0.00 0.00 30.24 30.07 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 -2.36 6.35 0.39 1.08 3.84 -0.53 -4.90 114.94 118.82 2aa1 s ASN 57 Ca 0.27 0.58 0.08 0.00 0.21 0.00 0.00 52.86 53.99 2aa1 s ASN 57 Cb 0.19 -2.54 0.80 0.00 -0.55 0.00 0.00 41.25 39.16 2aa1 s ASN 57 CO 0.48 -1.47 1.98 0.00 -2.79 0.00 0.00 177.10 175.30 2aa1 h ALA 58 N 10.42 1.59 -0.21 1.71 0.00 -1.90 -2.09 119.26 128.78 2aa1 h ALA 58 Ca -0.26 -0.12 -0.15 0.00 0.00 0.00 0.00 54.91 54.37 2aa1 h ALA 58 Cb 1.09 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.75 2aa1 h ALA 58 CO 1.12 0.31 -0.50 0.52 0.00 0.00 0.00 179.25 180.71 2aa1 h MET 59 N 0.41 0.58 -0.10 0.00 2.86 -1.91 -1.26 114.93 115.51 2aa1 h MET 59 Ca 0.10 -0.34 -0.01 0.00 -2.06 0.00 0.00 59.70 57.38 2aa1 h MET 59 Cb 0.17 0.03 -0.00 0.00 0.06 0.00 0.00 31.60 31.85 2aa1 h MET 59 CO -0.00 0.95 0.02 0.28 1.06 0.00 0.00 176.91 179.22 2aa1 h VAL 60 N 0.46 1.20 -0.46 -2.22 2.07 -1.73 -1.75 116.25 113.80 2aa1 h VAL 60 Ca 0.02 -0.61 0.05 0.00 0.82 0.00 0.00 66.70 66.98 2aa1 h VAL 60 Cb 1.04 1.41 -0.05 0.00 -1.52 0.00 0.00 31.29 32.17 2aa1 h VAL 60 CO 0.10 0.18 0.19 0.28 0.02 0.00 0.00 177.57 178.34 2aa1 h SER 61 N -0.04 0.24 -0.75 0.57 0.02 -1.30 0.42 113.55 112.70 2aa1 h SER 61 Ca 0.03 0.04 0.02 0.00 -0.84 0.00 0.00 61.79 61.05 2aa1 h SER 61 Cb 0.25 0.01 -0.04 0.00 0.14 0.00 0.00 62.40 62.75 2aa1 h SER 61 CO 0.00 0.17 0.48 0.50 -1.14 0.00 0.00 176.83 176.85 2aa1 h LYS 62 N 0.39 0.93 0.00 3.45 3.64 -1.10 -1.91 116.57 121.97 2aa1 h LYS 62 Ca 0.21 -0.06 -0.12 0.00 -1.27 0.00 0.00 60.65 59.41 2aa1 h LYS 62 Cb 0.17 -0.21 -0.02 0.00 -0.41 0.00 0.00 32.23 31.77 2aa1 h LYS 62 CO -0.19 0.62 -0.58 1.25 -2.27 0.00 0.00 179.45 178.28 2aa1 h HIS 63 N 0.96 0.00 -0.69 1.91 2.76 -0.57 -2.44 115.15 117.08 2aa1 h HIS 63 Ca 0.29 0.00 -0.07 0.00 -2.20 0.00 0.00 60.37 58.39 2aa1 h HIS 63 Cb -0.03 0.00 -0.03 0.00 1.55 0.00 0.00 27.41 28.90 2aa1 h HIS 63 CO -0.03 0.58 0.14 0.78 -1.30 0.00 0.00 177.93 178.11 2aa1 h GLY 64 N 1.82 1.20 1.05 5.26 0.00 -0.21 -1.58 103.07 110.62 2aa1 h GLY 64 Ca -0.01 -0.77 -0.07 0.00 0.00 0.00 0.00 47.33 46.48 2aa1 h GLY 64 CO 0.08 0.72 0.14 -0.84 0.00 0.00 0.00 176.54 176.63 2aa1 h THR 65 N 1.05 1.26 -0.46 4.70 2.02 -1.20 -1.98 112.91 118.30 2aa1 h THR 65 Ca 0.21 -0.99 0.01 0.00 0.77 0.00 0.00 66.41 66.42 2aa1 h THR 65 Cb 0.40 0.62 -0.03 0.00 -1.74 0.00 0.00 68.15 67.41 2aa1 h THR 65 CO 0.01 0.37 0.29 0.74 0.37 0.00 0.00 175.52 177.30 2aa1 h THR 66 N 1.00 1.08 -0.31 3.16 2.02 -1.08 -0.32 112.91 118.46 2aa1 h THR 66 Ca 0.20 -0.20 -0.01 0.00 0.77 0.00 0.00 66.41 67.18 2aa1 h THR 66 Cb 0.40 0.44 -0.01 0.00 -1.74 0.00 0.00 68.15 67.24 2aa1 h THR 66 CO 0.01 0.11 0.16 0.40 0.37 0.00 0.00 175.52 176.56 2aa1 h ILE 67 N 0.58 1.15 -0.60 3.11 2.04 -1.06 -0.21 117.51 122.52 2aa1 h ILE 67 Ca 0.18 -0.40 -0.01 0.00 1.00 0.00 0.00 64.86 65.62 2aa1 h ILE 67 Cb -0.02 0.85 -0.03 0.00 -0.74 0.00 0.00 36.82 36.88 2aa1 h ILE 67 CO -0.06 0.15 0.33 -0.07 0.00 0.00 0.00 178.15 178.49 2aa1 h LEU 68 N 0.37 0.75 -1.62 1.44 3.38 -1.07 -1.17 115.31 117.38 2aa1 h LEU 68 Ca 0.11 -0.09 -0.04 0.00 0.09 0.00 0.00 57.88 57.95 2aa1 h LEU 68 Cb 0.10 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 40.65 2aa1 h LEU 68 CO -0.01 0.63 -0.15 0.78 0.09 0.00 0.00 178.44 179.77 2aa1 h ASN 69 N 0.81 0.05 0.31 -0.43 4.21 -0.83 -1.80 115.58 117.91 2aa1 h ASN 69 Ca 0.21 -0.01 0.00 0.00 1.21 0.00 0.00 56.30 57.71 2aa1 h ASN 69 Cb 0.04 -0.01 0.00 0.00 -1.12 0.00 0.00 38.32 37.23 2aa1 h ASN 69 CO -0.03 0.21 0.00 0.61 -1.29 0.00 0.00 177.43 176.92 2aa1 n GLY 70 N -1.04 -1.02 0.07 2.83 0.00 -0.11 -2.04 105.19 103.88 2aa1 n GLY 70 Ca -0.02 0.14 0.12 0.00 0.00 0.00 0.00 46.02 46.26 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 -1.10 0.99 3.38 -1.25 -3.38 115.31 113.96 2aa1 h LEU 71 Ca 0.00 -0.19 0.06 0.00 0.09 0.00 0.00 57.88 57.84 2aa1 h LEU 71 Cb 0.16 0.00 -0.06 0.00 0.09 0.00 0.00 40.66 40.84 2aa1 h LEU 71 CO 0.00 0.10 0.61 0.44 0.09 0.00 0.00 178.44 179.68 2aa1 h ASP 72 N 0.00 0.96 0.01 -0.43 3.32 -1.53 -1.58 116.42 117.16 2aa1 h ASP 72 Ca 0.00 0.01 -0.03 0.00 0.02 0.00 0.00 57.03 57.02 2aa1 h ASP 72 Cb 0.76 -0.20 -0.01 0.00 0.22 0.00 0.00 39.33 40.11 2aa1 h ASP 72 CO 0.00 0.62 -0.08 0.08 -1.72 0.00 0.00 179.24 178.14 2aa1 h ARG 73 N 1.09 0.18 -0.07 3.56 0.11 -1.78 -0.36 114.38 117.11 2aa1 h ARG 73 Ca 0.40 -0.03 -0.19 0.00 0.10 0.00 0.00 59.98 60.26 2aa1 h ARG 73 Cb 0.18 -0.03 0.01 0.00 1.11 0.00 0.00 29.97 31.24 2aa1 h ARG 73 CO -0.15 0.27 -0.70 0.00 0.10 0.00 0.00 179.97 179.49 2aa1 h ALA 74 N 1.75 0.18 -0.83 0.08 0.00 -1.57 -3.02 119.26 115.85 2aa1 h ALA 74 Ca 0.04 -0.58 -0.01 0.00 0.00 0.00 0.00 54.91 54.36 2aa1 h ALA 74 Cb 0.26 0.01 -0.04 0.00 0.00 0.00 0.00 17.79 18.02 2aa1 h ALA 74 CO 0.01 0.51 0.49 0.28 0.00 0.00 0.00 179.25 180.55 2aa1 h VAL 75 N 0.24 1.24 -0.48 0.00 2.07 -0.88 -2.65 116.25 115.78 2aa1 h VAL 75 Ca -0.07 -0.53 -0.03 0.00 0.82 0.00 0.00 66.70 66.89 2aa1 h VAL 75 Cb 1.36 0.08 -0.02 0.00 -1.52 0.00 0.00 31.29 31.19 2aa1 h VAL 75 CO 0.14 0.25 0.16 0.50 0.02 0.00 0.00 177.57 178.65 2aa1 h LYS 76 N 1.15 0.70 -2.21 1.57 3.64 -1.07 -3.36 116.57 116.98 2aa1 h LYS 76 Ca 0.30 -0.11 -0.51 0.00 -1.27 0.00 0.00 60.65 59.06 2aa1 h LYS 76 Cb -0.03 -0.12 -0.35 0.00 -0.41 0.00 0.00 32.23 31.32 2aa1 h LYS 76 CO -0.05 0.60 -0.85 1.21 -2.27 0.00 0.00 179.45 178.08 2aa1 s ASN 77 N -6.62 1.44 0.04 4.20 3.84 -1.10 -4.99 114.94 111.75 2aa1 s ASN 77 Ca -0.09 -2.49 0.10 0.00 0.21 0.00 0.00 52.86 50.59 2aa1 s ASN 77 Cb 0.16 -0.03 0.44 0.00 -0.55 0.00 0.00 41.25 41.27 2aa1 s ASN 77 CO 0.77 -0.20 1.31 0.23 -2.79 0.00 0.00 177.10 176.42 2aa1 n MET 78 N 3.36 0.03 -0.06 0.43 2.81 -1.02 -2.33 117.12 120.33 2aa1 n MET 78 Ca 0.22 0.39 0.12 0.00 -1.81 0.00 0.00 57.70 56.62 2aa1 n MET 78 Cb 0.46 -1.56 0.31 0.00 -0.71 0.00 0.00 33.22 31.71 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 -1.61 2.37 -1.81 7.83 8.00 -1.26 -4.28 116.55 125.79 2aa1 n ASP 79 Ca 0.02 -1.79 0.03 0.00 0.71 0.00 0.00 54.79 53.75 2aa1 n ASP 79 Cb 0.10 -0.08 0.03 0.00 -0.02 0.00 0.00 41.12 41.15 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 0.81 1.22 -0.23 -2.24 2.03 -0.98 -4.91 116.55 112.25 2aa1 n ASP 80 Ca 0.17 -2.10 -0.01 0.00 0.52 0.00 0.00 54.79 53.37 2aa1 n ASP 80 Cb 0.47 -0.35 0.20 0.00 -0.72 0.00 0.00 41.12 40.72 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 6.36 1.21 0.52 5.18 2.04 -1.74 -1.47 117.51 129.61 2aa1 h ILE 81 Ca -0.19 -0.49 -0.02 0.00 1.00 0.00 0.00 64.86 65.15 2aa1 h ILE 81 Cb 1.70 0.17 0.00 0.00 -0.74 0.00 0.00 36.82 37.96 2aa1 h ILE 81 CO 0.13 0.23 -0.27 0.74 0.00 0.00 0.00 178.15 178.97 2aa1 h THR 82 N 1.04 0.45 -0.66 -0.27 2.02 -1.91 -1.95 112.91 111.63 2aa1 h THR 82 Ca 0.27 0.00 -0.07 0.00 0.77 0.00 0.00 66.41 67.38 2aa1 h THR 82 Cb -0.02 0.45 -0.03 0.00 -1.74 0.00 0.00 68.15 66.81 2aa1 h THR 82 CO -0.05 0.00 0.13 0.78 0.37 0.00 0.00 175.52 176.75 2aa1 h ASN 83 N -0.73 1.02 -0.51 4.18 2.35 -1.94 -2.42 115.58 117.52 2aa1 h ASN 83 Ca -0.07 -0.23 0.04 0.00 -0.55 0.00 0.00 56.30 55.49 2aa1 h ASN 83 Cb 0.57 -0.27 -0.03 0.00 0.05 0.00 0.00 38.32 38.65 2aa1 h ASN 83 CO 0.10 1.00 0.34 0.74 -1.65 0.00 0.00 177.43 177.96 2aa1 h THR 84 N 1.01 1.04 -0.57 2.81 2.02 -1.12 -2.53 112.91 115.57 2aa1 h THR 84 Ca 0.20 -0.19 0.00 0.00 0.77 0.00 0.00 66.41 67.20 2aa1 h THR 84 Cb 0.40 0.44 0.00 0.00 -1.74 0.00 0.00 68.15 67.25 2aa1 h THR 84 CO 0.01 0.10 0.00 -1.22 0.37 0.00 0.00 175.52 174.78 2aa1 n TYR 85 N -4.47 0.75 -0.07 3.16 4.01 -0.74 -4.57 117.16 115.23 2aa1 n TYR 85 Ca 0.06 -0.41 -0.08 0.00 -0.16 0.00 0.00 57.90 57.31 2aa1 n TYR 85 Cb 0.17 -0.00 -0.01 0.00 -0.31 0.00 0.00 39.34 39.19 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 4.04 0.28 -0.51 -0.72 0.00 -0.98 0.14 119.26 121.51 2aa1 h ALA 86 Ca 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 54.91 54.93 2aa1 h ALA 86 Cb 0.95 0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.76 2aa1 h ALA 86 CO 0.00 -0.35 0.22 1.49 0.00 0.00 0.00 179.25 180.61 2aa1 h GLU 87 N 0.17 0.76 -0.19 0.00 4.81 -1.80 -1.93 114.58 116.40 2aa1 h GLU 87 Ca 0.12 -0.13 -0.06 0.00 -0.13 0.00 0.00 59.36 59.16 2aa1 h GLU 87 Cb 0.11 -0.13 -0.01 0.00 0.63 0.00 0.00 28.75 29.35 2aa1 h GLU 87 CO -0.14 0.66 -0.14 1.25 -0.73 0.00 0.00 179.01 179.90 2aa1 h LEU 88 N 0.69 0.29 -0.19 1.64 5.85 -1.76 -1.56 115.31 120.27 2aa1 h LEU 88 Ca 0.17 -0.07 -0.04 0.00 0.84 0.00 0.00 57.88 58.79 2aa1 h LEU 88 Cb 0.17 -0.08 -0.01 0.00 0.37 0.00 0.00 40.66 41.12 2aa1 h LEU 88 CO -0.02 0.46 -0.04 -1.28 -0.34 0.00 0.00 178.44 177.23 2aa1 h SER 89 N 0.29 0.35 -0.76 1.25 0.87 -0.22 -1.59 113.55 113.74 2aa1 h SER 89 Ca 0.06 -0.36 -0.02 0.00 -1.23 0.00 0.00 61.79 60.24 2aa1 h SER 89 Cb 0.43 -0.10 -0.04 0.00 -0.44 0.00 0.00 62.40 62.26 2aa1 h SER 89 CO 0.03 0.63 0.39 0.58 -0.53 0.00 0.00 176.83 177.93 2aa1 h VAL 90 N 0.07 1.24 0.46 2.23 2.07 -1.15 -1.54 116.25 119.63 2aa1 h VAL 90 Ca 0.05 -0.63 -0.02 0.00 0.82 0.00 0.00 66.70 66.92 2aa1 h VAL 90 Cb 0.47 0.22 0.00 0.00 -1.52 0.00 0.00 31.29 30.47 2aa1 h VAL 90 CO 0.02 0.27 -0.22 0.25 0.02 0.00 0.00 177.57 177.91 2aa1 h LEU 91 N 1.09 -0.52 -1.47 2.57 5.85 -1.10 0.11 115.31 121.84 2aa1 h LEU 91 Ca 0.27 -0.02 0.02 0.00 0.84 0.00 0.00 57.88 58.99 2aa1 h LEU 91 Cb 0.07 0.13 -0.03 0.00 0.37 0.00 0.00 40.66 41.21 2aa1 h LEU 91 CO -0.04 -0.32 0.38 0.45 -0.34 0.00 0.00 178.44 178.57 2aa1 h HIS 92 N -0.68 0.67 0.22 1.25 3.86 -1.14 -0.20 115.15 119.12 2aa1 h HIS 92 Ca -0.06 0.02 -0.01 0.00 -1.16 0.00 0.00 60.37 59.15 2aa1 h HIS 92 Cb 0.51 -0.22 0.00 0.00 1.06 0.00 0.00 27.41 28.75 2aa1 h HIS 92 CO -0.03 0.40 -0.10 1.03 0.86 0.00 0.00 177.93 180.09 2aa1 h SER 93 N 0.70 -0.25 0.62 2.45 0.87 -1.11 0.30 113.55 117.14 2aa1 h SER 93 Ca 0.22 0.01 0.00 0.00 -1.23 0.00 0.00 61.79 60.79 2aa1 h SER 93 Cb 0.02 0.06 0.00 0.00 -0.44 0.00 0.00 62.40 62.05 2aa1 h SER 93 CO -0.06 0.13 -0.69 -0.62 -0.53 0.00 0.00 176.83 175.06 2aa1 n GLU 94 N -4.49 0.19 -0.08 2.24 1.02 0.38 -2.82 120.64 117.08 2aa1 n GLU 94 Ca -0.04 0.03 -0.15 0.00 -0.02 0.00 0.00 57.16 56.99 2aa1 n GLU 94 Cb 0.12 -1.60 -0.05 0.00 -0.02 0.00 0.00 31.44 29.89 2aa1 n GLU 94 CO 0.00 0.00 0.00 1.17 1.18 0.00 0.00 177.13 179.48 2aa1 n LYS 95 N -1.87 0.38 0.11 3.49 3.00 -0.22 -4.74 118.16 118.31 2aa1 n LYS 95 Ca 0.04 0.16 0.10 0.00 -0.00 0.00 0.00 58.31 58.61 2aa1 n LYS 95 Cb 0.40 -1.14 0.00 0.00 0.00 0.00 0.00 35.03 34.29 2aa1 n LYS 95 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.40 177.33 2aa1 h LEU 96 N -0.66 0.00 -1.73 3.14 3.38 -1.27 -3.49 115.31 114.68 2aa1 h LEU 96 Ca -0.31 0.00 -0.41 0.00 0.09 0.00 0.00 57.88 57.25 2aa1 h LEU 96 Cb 1.16 0.00 0.06 0.00 0.09 0.00 0.00 40.66 41.97 2aa1 h LEU 96 CO -0.19 0.09 -0.82 1.41 0.09 0.00 0.00 178.44 179.02 2aa1 n HIS 97 N -2.76 -1.96 -3.32 1.13 8.25 0.82 -4.96 115.22 112.42 2aa1 n HIS 97 Ca -0.01 0.86 -0.38 0.00 -0.26 0.00 0.00 57.72 57.93 2aa1 n HIS 97 Cb 0.59 -4.46 -0.06 0.00 1.12 0.00 0.00 29.99 27.18 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 -3.62 5.19 -0.16 1.59 1.01 0.18 -5.01 120.40 119.58 2aa1 s VAL 98 Ca 0.03 0.95 -0.29 0.00 0.00 0.00 0.00 61.98 62.67 2aa1 s VAL 98 Cb -0.02 -3.81 -0.04 0.00 0.00 0.00 0.00 36.38 32.51 2aa1 s VAL 98 CO 0.80 0.33 1.74 -0.62 0.00 0.00 0.00 175.10 177.36 2aa1 s ASP 99 N 0.59 6.31 0.43 3.32 -1.08 -1.26 -4.70 116.67 120.28 2aa1 s ASP 99 Ca 0.26 1.88 0.26 0.00 -0.52 0.00 0.00 52.55 54.43 2aa1 s ASP 99 Cb -0.15 -2.53 1.43 0.00 -1.46 0.00 0.00 42.92 40.21 2aa1 s ASP 99 CO 0.10 -1.27 1.79 1.55 0.52 0.00 0.00 175.17 177.86 2aa1 h PRO 100 N 11.09 0.00 0.00 4.34 0.13 -1.96 -0.65 132.00 144.96 2aa1 h PRO 100 Ca -0.37 0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 64.72 2aa1 h PRO 100 Cb 1.18 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.30 2aa1 h PRO 100 CO 0.98 0.00 -0.19 0.22 -0.23 0.00 0.00 178.00 178.78 2aa1 h ASP 101 N 0.00 0.00 0.24 1.44 3.58 -1.99 -1.19 116.42 118.49 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 0.15 0.00 -0.00 0.00 1.72 0.00 0.00 39.33 41.20 2aa1 h ASP 101 CO 0.00 0.19 -0.06 0.78 -2.88 0.00 0.00 179.24 177.27 2aa1 h ASN 102 N 0.00 0.00 -0.50 2.28 -0.26 -1.50 -1.75 115.58 113.86 2aa1 h ASN 102 Ca -0.00 0.00 -0.06 0.00 -0.56 0.00 0.00 56.30 55.68 2aa1 h ASN 102 Cb 0.40 0.00 -0.02 0.00 -1.06 0.00 0.00 38.32 37.64 2aa1 h ASN 102 CO 0.02 0.06 0.07 -0.26 -1.06 0.00 0.00 177.43 176.26 2aa1 h PHE 103 N 0.00 0.89 -0.64 1.19 0.04 -1.38 -0.03 116.94 117.01 2aa1 h PHE 103 Ca -0.00 -0.13 -0.07 0.00 2.80 0.00 0.00 57.97 60.57 2aa1 h PHE 103 Cb 0.19 -0.24 -0.03 0.00 2.20 0.00 0.00 35.95 38.08 2aa1 h PHE 103 CO 0.00 0.81 0.14 -0.22 -0.60 0.00 0.00 178.31 178.44 2aa1 h LYS 104 N 0.71 1.04 -0.47 1.51 3.64 -1.42 -0.71 116.57 120.86 2aa1 h LYS 104 Ca 0.15 -0.26 -0.05 0.00 -1.27 0.00 0.00 60.65 59.22 2aa1 h LYS 104 Cb 0.41 -0.13 -0.02 0.00 -0.41 0.00 0.00 32.23 32.08 2aa1 h LYS 104 CO 0.01 0.94 0.09 -0.07 -2.27 0.00 0.00 179.45 178.16 2aa1 h LEU 105 N 0.96 0.73 -0.62 5.20 3.38 -1.25 -1.05 115.31 122.66 2aa1 h LEU 105 Ca 0.20 -0.25 -0.03 0.00 0.09 0.00 0.00 57.88 57.89 2aa1 h LEU 105 Cb 0.39 -0.19 -0.03 0.00 0.09 0.00 0.00 40.66 40.92 2aa1 h LEU 105 CO 0.01 0.80 0.28 0.25 0.09 0.00 0.00 178.44 179.86 2aa1 h LEU 106 N 0.64 0.82 -0.73 1.67 7.12 -0.80 -1.62 115.31 122.40 2aa1 h LEU 106 Ca 0.14 -0.14 0.02 0.00 0.13 0.00 0.00 57.88 58.03 2aa1 h LEU 106 Cb 0.37 -0.21 -0.04 0.00 -0.53 0.00 0.00 40.66 40.24 2aa1 h LEU 106 CO 0.01 0.74 0.47 0.00 -0.13 0.00 0.00 178.44 179.53 2aa1 h ALA 107 N 1.12 0.95 -0.80 1.25 0.00 -0.85 0.20 119.26 121.13 2aa1 h ALA 107 Ca 0.21 -0.04 -0.02 0.00 0.00 0.00 0.00 54.91 55.06 2aa1 h ALA 107 Cb 0.15 -0.26 -0.04 0.00 0.00 0.00 0.00 17.79 17.64 2aa1 h ALA 107 CO -0.02 0.29 0.41 -0.44 0.00 0.00 0.00 179.25 179.49 2aa1 h ASP 108 N 0.94 1.02 -0.50 0.00 3.32 -0.73 -0.71 116.42 119.76 2aa1 h ASP 108 Ca 0.28 -0.12 -0.10 0.00 0.02 0.00 0.00 57.03 57.12 2aa1 h ASP 108 Cb -0.04 -0.26 -0.02 0.00 0.22 0.00 0.00 39.33 39.23 2aa1 h ASP 108 CO -0.09 0.85 -0.04 0.00 -1.72 0.00 0.00 179.24 178.24 2aa1 h LEU 110 N 0.87 1.00 -0.77 0.00 5.85 -0.50 0.06 115.31 121.81 2aa1 h LEU 110 Ca 0.15 -0.14 -0.01 0.00 0.84 0.00 0.00 57.88 58.72 2aa1 h LEU 110 Cb 0.57 -0.26 -0.04 0.00 0.37 0.00 0.00 40.66 41.30 2aa1 h LEU 110 CO 0.03 0.86 0.44 0.74 -0.34 0.00 0.00 178.44 180.17 2aa1 h THR 111 N 1.07 1.23 -0.44 1.05 2.02 -0.78 0.19 112.91 117.26 2aa1 h THR 111 Ca 0.26 -0.55 -0.04 0.00 0.77 0.00 0.00 66.41 66.85 2aa1 h THR 111 Cb 0.14 0.19 -0.02 0.00 -1.74 0.00 0.00 68.15 66.72 2aa1 h THR 111 CO -0.03 0.25 0.12 0.40 0.37 0.00 0.00 175.52 176.63 2aa1 h ILE 112 N 1.07 1.23 -0.37 3.11 1.08 -0.78 0.31 117.51 123.15 2aa1 h ILE 112 Ca 0.27 -0.77 -0.04 0.00 -0.39 0.00 0.00 64.86 63.93 2aa1 h ILE 112 Cb 0.01 0.90 -0.01 0.00 -3.07 0.00 0.00 36.82 34.65 2aa1 h ILE 112 CO -0.05 0.27 0.07 0.58 -0.69 0.00 0.00 178.15 178.34 2aa1 h VAL 113 N 0.57 1.24 -0.84 1.67 2.07 -0.53 -1.59 116.25 118.84 2aa1 h VAL 113 Ca 0.14 -0.83 -0.04 0.00 0.82 0.00 0.00 66.70 66.79 2aa1 h VAL 113 Cb 0.29 1.06 -0.04 0.00 -1.52 0.00 0.00 31.29 31.08 2aa1 h VAL 113 CO -0.00 0.28 0.38 0.58 0.02 0.00 0.00 177.57 178.83 2aa1 h VAL 114 N 0.46 1.26 -0.65 2.57 2.07 -0.53 -1.12 116.25 120.31 2aa1 h VAL 114 Ca 0.11 -0.76 -0.00 0.00 0.82 0.00 0.00 66.70 66.87 2aa1 h VAL 114 Cb 0.35 0.21 -0.03 0.00 -1.52 0.00 0.00 31.29 30.30 2aa1 h VAL 114 CO 0.01 0.32 0.40 0.00 0.02 0.00 0.00 177.57 178.32 2aa1 h ALA 115 N 1.21 0.82 -0.29 1.67 0.00 -0.66 -0.95 119.26 121.07 2aa1 h ALA 115 Ca 0.28 -0.07 -0.08 0.00 0.00 0.00 0.00 54.91 55.05 2aa1 h ALA 115 Cb 0.15 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.66 2aa1 h ALA 115 CO -0.03 0.28 -0.16 0.00 0.00 0.00 0.00 179.25 179.34 2aa1 h ALA 116 N 1.21 1.19 -0.32 0.00 0.00 -0.85 -0.23 119.26 120.26 2aa1 h ALA 116 Ca 0.23 -0.29 -0.08 0.00 0.00 0.00 0.00 54.91 54.77 2aa1 h ALA 116 Cb -0.05 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.60 2aa1 h ALA 116 CO -0.05 0.52 -0.11 -0.09 0.00 0.00 0.00 179.25 179.53 2aa1 h ARG 117 N 0.46 0.64 0.00 0.00 9.65 -0.41 -3.33 114.38 121.39 2aa1 h ARG 117 Ca 0.08 -0.26 0.00 0.00 -1.10 0.00 0.00 59.98 58.70 2aa1 h ARG 117 Cb 0.55 -0.03 0.00 0.00 -1.39 0.00 0.00 29.97 29.10 2aa1 h ARG 117 CO 0.04 0.83 -1.03 1.19 2.80 0.00 0.00 179.97 183.80 2aa1 n PHE 118 N -4.42 0.01 -0.08 2.20 3.01 -0.44 -5.05 117.46 112.70 2aa1 n PHE 118 Ca -0.03 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.44 2aa1 n PHE 118 Cb 0.35 -0.09 0.00 0.00 -0.01 0.00 0.00 39.48 39.73 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 1.47 3.29 0.27 1.37 0.00 -0.10 -1.88 105.19 109.61 2aa1 n GLY 119 Ca 0.03 -0.07 0.18 0.00 0.00 0.00 0.00 46.02 46.17 2aa1 n GLY 119 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 2aa1 h SER 120 N 0.16 0.00 1.28 1.61 4.64 -1.97 -0.26 113.55 119.01 2aa1 h SER 120 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 2aa1 h SER 120 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 2aa1 h SER 120 CO 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 176.83 175.96 2aa1 h ALA 121 N 2.00 1.00 -0.72 5.18 0.00 -1.77 -3.35 119.26 121.61 2aa1 h ALA 121 Ca 0.00 0.00 -0.74 0.00 0.00 0.00 0.00 54.91 54.17 2aa1 h ALA 121 Cb 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 17.79 17.67 2aa1 h ALA 121 CO 0.00 0.00 2.27 0.34 0.00 0.00 0.00 179.25 181.86 2aa1 n PHE 122 N -2.69 3.20 -1.17 0.00 7.35 -0.11 -4.88 117.46 119.16 2aa1 n PHE 122 Ca 0.03 -2.86 -0.29 0.00 -0.76 0.00 0.00 57.45 53.57 2aa1 n PHE 122 Cb 0.37 -2.12 0.20 0.00 0.35 0.00 0.00 39.48 38.28 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 1.19 1.83 0.28 -2.13 -4.23 -1.26 -4.71 115.64 106.62 2aa1 s THR 123 Ca 0.42 0.00 -0.03 0.00 -1.18 0.00 0.00 61.69 60.90 2aa1 s THR 123 Cb 0.10 -2.52 0.22 0.00 1.34 0.00 0.00 72.50 71.64 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 -2.19 1.12 1.01 3.99 0.00 -1.95 0.18 103.07 105.24 2aa1 h GLY 124 Ca -0.50 -0.49 -0.07 0.00 0.00 0.00 0.00 47.33 46.27 2aa1 h GLY 124 CO 0.47 0.47 0.04 0.83 0.00 0.00 0.00 176.54 178.36 2aa1 h GLU 125 N 1.06 0.89 -0.53 4.80 3.07 -1.98 0.37 114.58 122.25 2aa1 h GLU 125 Ca 0.27 -0.26 -0.10 0.00 -0.50 0.00 0.00 59.36 58.77 2aa1 h GLU 125 Cb 0.01 -0.09 -0.02 0.00 -0.84 0.00 0.00 28.75 27.81 2aa1 h GLU 125 CO -0.05 0.89 -0.07 0.28 -1.40 0.00 0.00 179.01 178.67 2aa1 h VAL 126 N 0.77 1.27 -0.59 3.13 2.07 -1.75 -2.48 116.25 118.66 2aa1 h VAL 126 Ca 0.15 -1.20 -0.00 0.00 0.82 0.00 0.00 66.70 66.47 2aa1 h VAL 126 Cb 0.46 0.96 -0.03 0.00 -1.52 0.00 0.00 31.29 31.17 2aa1 h VAL 126 CO 0.02 0.43 0.36 -0.61 0.02 0.00 0.00 177.57 177.78 2aa1 h GLN 127 N 0.86 0.80 -0.15 1.57 4.15 -0.37 -0.42 115.11 121.55 2aa1 h GLN 127 Ca 0.14 -0.07 0.01 0.00 0.77 0.00 0.00 58.65 59.51 2aa1 h GLN 127 Cb 0.62 -0.17 -0.02 0.00 0.21 0.00 0.00 27.48 28.13 2aa1 h GLN 127 CO 0.04 0.57 0.05 0.00 -1.93 0.00 0.00 178.83 177.57 2aa1 h ALA 128 N 1.18 0.17 -0.39 3.38 0.00 -0.75 0.50 119.26 123.35 2aa1 h ALA 128 Ca 0.21 0.02 -0.02 0.00 0.00 0.00 0.00 54.91 55.12 2aa1 h ALA 128 Cb -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 17.75 2aa1 h ALA 128 CO -0.04 -0.39 0.18 0.00 0.00 0.00 0.00 179.25 179.01 2aa1 h ALA 129 N 1.09 0.51 -0.28 0.00 0.00 -1.18 -0.54 119.26 118.87 2aa1 h ALA 129 Ca 0.07 -0.11 -0.00 0.00 0.00 0.00 0.00 54.91 54.86 2aa1 h ALA 129 Cb 0.04 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.66 2aa1 h ALA 129 CO -0.07 0.08 0.16 0.35 0.00 0.00 0.00 179.25 179.77 2aa1 h PHE 130 N 0.49 0.38 -0.20 0.00 3.57 -0.80 -0.83 116.94 119.55 2aa1 h PHE 130 Ca 0.13 -0.00 -0.09 0.00 3.53 0.00 0.00 57.97 61.54 2aa1 h PHE 130 Cb 0.13 -0.12 -0.01 0.00 2.79 0.00 0.00 35.95 38.74 2aa1 h PHE 130 CO -0.01 0.30 -0.27 1.96 -2.23 0.00 0.00 178.31 178.05 2aa1 h GLN 131 N 0.35 0.38 -0.38 1.11 4.20 -0.80 -0.58 115.11 119.39 2aa1 h GLN 131 Ca 0.10 -0.14 -0.06 0.00 0.06 0.00 0.00 58.65 58.61 2aa1 h GLN 131 Cb 0.04 -0.02 -0.01 0.00 0.30 0.00 0.00 27.48 27.78 2aa1 h GLN 131 CO -0.02 0.63 0.01 -0.22 -0.67 0.00 0.00 178.83 178.56 2aa1 h LYS 132 N 0.34 0.67 0.06 1.46 3.64 -0.81 0.90 116.57 122.83 2aa1 h LYS 132 Ca 0.05 -0.21 -0.00 0.00 -1.27 0.00 0.00 60.65 59.22 2aa1 h LYS 132 Cb 0.66 -0.06 0.00 0.00 -0.41 0.00 0.00 32.23 32.42 2aa1 h LYS 132 CO 0.05 0.76 -0.03 0.35 -2.27 0.00 0.00 179.45 178.31 2aa1 h PHE 133 N 0.50 -0.07 -0.62 1.91 3.57 -0.87 -2.50 116.94 118.86 2aa1 h PHE 133 Ca 0.11 -0.00 -0.02 0.00 3.53 0.00 0.00 57.97 61.59 2aa1 h PHE 133 Cb 0.45 0.02 -0.03 0.00 2.79 0.00 0.00 35.95 39.18 2aa1 h PHE 133 CO 0.04 0.08 0.31 0.52 -2.23 0.00 0.00 178.31 177.03 2aa1 h MET 134 N -0.21 0.87 -0.87 1.11 2.86 -1.00 -2.10 114.93 115.60 2aa1 h MET 134 Ca -0.01 -0.10 -0.02 0.00 -2.06 0.00 0.00 59.70 57.51 2aa1 h MET 134 Cb 0.18 -0.17 -0.04 0.00 0.06 0.00 0.00 31.60 31.63 2aa1 h MET 134 CO 0.01 0.66 0.48 0.00 1.06 0.00 0.00 176.91 179.12 2aa1 h ALA 135 N 1.48 1.20 -0.54 6.32 0.00 -0.63 0.63 119.26 127.71 2aa1 h ALA 135 Ca 0.22 -0.13 -0.12 0.00 0.00 0.00 0.00 54.91 54.88 2aa1 h ALA 135 Cb 0.07 -0.35 -0.02 0.00 0.00 0.00 0.00 17.79 17.49 2aa1 h ALA 135 CO -0.03 0.64 -0.12 0.28 0.00 0.00 0.00 179.25 180.02 2aa1 h VAL 136 N 1.21 1.27 -0.08 0.00 2.07 -0.97 -0.73 116.25 119.02 2aa1 h VAL 136 Ca 0.31 -1.28 -0.00 0.00 0.82 0.00 0.00 66.70 66.54 2aa1 h VAL 136 Cb 0.02 0.98 -0.00 0.00 -1.52 0.00 0.00 31.29 30.77 2aa1 h VAL 136 CO -0.05 0.45 0.04 0.58 0.02 0.00 0.00 177.57 178.61 2aa1 h VAL 137 N 0.92 1.11 -0.73 2.57 2.07 -0.81 -1.05 116.25 120.32 2aa1 h VAL 137 Ca 0.14 -0.32 0.03 0.00 0.82 0.00 0.00 66.70 67.37 2aa1 h VAL 137 Cb 0.70 1.18 -0.05 0.00 -1.52 0.00 0.00 31.29 31.60 2aa1 h VAL 137 CO 0.05 0.09 0.46 0.58 0.02 0.00 0.00 177.57 178.77 2aa1 h VAL 138 N 0.00 1.10 -0.28 2.57 2.07 -0.78 -0.11 116.25 120.82 2aa1 h VAL 138 Ca 0.03 -0.31 -0.01 0.00 0.82 0.00 0.00 66.70 67.23 2aa1 h VAL 138 Cb 0.12 0.13 -0.01 0.00 -1.52 0.00 0.00 31.29 30.00 2aa1 h VAL 138 CO -0.00 0.16 0.13 -1.28 0.02 0.00 0.00 177.57 176.60 2aa1 h SER 139 N 0.89 0.37 -0.45 0.57 0.87 -0.96 -2.50 113.55 112.34 2aa1 h SER 139 Ca 0.29 -0.13 0.01 0.00 -1.23 0.00 0.00 61.79 60.73 2aa1 h SER 139 Cb 0.03 -0.09 -0.02 0.00 -0.44 0.00 0.00 62.40 61.87 2aa1 h SER 139 CO -0.11 0.40 0.29 -1.28 -0.53 0.00 0.00 176.83 175.60 2aa1 h SER 140 N 0.31 0.50 0.17 6.23 0.87 -0.53 -1.99 113.55 119.11 2aa1 h SER 140 Ca 0.10 -0.01 -0.01 0.00 -1.23 0.00 0.00 61.79 60.63 2aa1 h SER 140 Cb 0.13 -0.12 -0.00 0.00 -0.44 0.00 0.00 62.40 61.97 2aa1 h SER 140 CO -0.01 0.36 -0.06 -0.07 -0.53 0.00 0.00 176.83 176.52 2aa1 h LEU 141 N 0.59 0.00 -0.86 2.23 3.38 -0.85 -2.24 115.31 117.57 2aa1 h LEU 141 Ca 0.17 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.14 2aa1 h LEU 141 Cb -0.05 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.70 2aa1 h LEU 141 CO -0.05 0.06 -0.42 0.61 0.09 0.00 0.00 178.44 178.73 2aa1 n GLY 142 N -1.02 -0.14 0.28 0.83 0.00 -0.84 -4.43 105.19 99.88 2aa1 n GLY 142 Ca -0.02 -0.58 0.02 0.00 0.00 0.00 0.00 46.02 45.43 2aa1 n GLY 142 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2aa1 h LYS 143 N 2.11 0.50 -0.59 1.61 1.57 -0.74 -3.02 116.57 118.01 2aa1 h LYS 143 Ca 0.00 -0.07 0.00 0.00 -1.87 0.00 0.00 60.65 58.71 2aa1 h LYS 143 Cb 0.69 -0.09 0.00 0.00 0.08 0.00 0.00 32.23 32.91 2aa1 h LYS 143 CO 0.00 0.45 0.00 1.04 -0.57 0.00 0.00 179.45 180.37 2aa1 n GLN 144 N -4.36 2.26 -2.76 3.15 1.13 -1.26 -4.87 117.38 110.67 2aa1 n GLN 144 Ca 0.02 -1.27 -0.42 0.00 -1.94 0.00 0.00 57.00 53.39 2aa1 n GLN 144 Cb 0.17 -1.57 -0.03 0.00 0.11 0.00 0.00 30.24 28.92 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 -1.68 3.43 0.00 1.08 1.51 -1.14 -4.70 117.35 115.85 2aa1 s TYR 145 Ca 0.23 1.43 0.00 0.00 -1.01 0.00 0.00 57.07 57.72 2aa1 s TYR 145 Cb 0.15 -3.14 0.00 0.00 -0.11 0.00 0.00 41.96 38.86 2aa1 s TYR 145 CO 0.10 -0.29 0.00 0.54 -1.11 0.00 0.00 175.55 174.79