#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a3o s LEU 3 N 0.00 4.15 0.82 0.27 1.43 -1.26 -5.05 118.68 119.04 1a3o s LEU 3 Ca 0.00 1.69 -0.12 0.00 -1.03 0.00 0.00 54.13 54.67 1a3o s LEU 3 Cb 0.00 -4.20 0.10 0.00 0.03 0.00 0.00 46.19 42.12 1a3o s LEU 3 CO 0.00 -0.19 1.19 0.42 0.23 0.00 0.00 176.35 177.99 1a3o s THR 4 N -1.87 2.03 0.17 5.49 -4.23 -1.26 -4.82 115.64 111.15 1a3o s THR 4 Ca 0.55 -0.03 -0.14 0.00 -1.18 0.00 0.00 61.69 60.88 1a3o s THR 4 Cb -0.14 -3.00 0.06 0.00 1.34 0.00 0.00 72.50 70.77 1a3o s THR 4 CO 0.18 0.00 1.79 -0.65 -0.54 0.00 0.00 174.62 175.41 1a3o h PRO 5 N -1.10 0.50 -0.82 3.99 0.11 -1.99 0.14 132.00 132.82 1a3o h PRO 5 Ca -0.45 -0.03 -0.02 0.00 0.11 0.00 0.00 66.00 65.60 1a3o h PRO 5 Cb 1.31 -0.11 -0.04 0.00 0.11 0.00 0.00 31.00 32.27 1a3o h PRO 5 CO 0.61 0.33 0.42 0.93 -0.21 0.00 0.00 178.00 180.07 1a3o h GLU 6 N 0.52 1.17 -0.50 1.05 3.07 -1.99 -1.64 114.58 116.25 1a3o h GLU 6 Ca 0.20 -0.15 -0.11 0.00 -0.50 0.00 0.00 59.36 58.79 1a3o h GLU 6 Cb 0.07 -0.22 -0.02 0.00 -0.84 0.00 0.00 28.75 27.75 1a3o h GLU 6 CO -0.12 0.88 -0.13 0.93 -1.40 0.00 0.00 179.01 179.17 1a3o h GLU 7 N 1.16 0.97 -0.19 2.33 5.08 -1.68 -0.08 114.58 122.17 1a3o h GLU 7 Ca 0.29 -0.37 -0.00 0.00 -1.00 0.00 0.00 59.36 58.27 1a3o h GLU 7 Cb 0.08 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.27 1a3o h GLU 7 CO -0.04 1.05 0.12 0.87 -1.00 0.00 0.00 179.01 180.00 1a3o h LYS 8 N 0.83 0.26 -0.98 2.33 1.57 -0.29 -0.86 116.57 119.43 1a3o h LYS 8 Ca 0.13 -0.02 0.04 0.00 -1.87 0.00 0.00 60.65 58.93 1a3o h LYS 8 Cb 0.69 -0.05 -0.06 0.00 0.08 0.00 0.00 32.23 32.88 1a3o h LYS 8 CO 0.05 0.21 0.64 0.77 -0.57 0.00 0.00 179.45 180.55 1a3o h SER 9 N 0.23 1.05 -0.60 0.86 0.02 -1.19 -0.57 113.55 113.36 1a3o h SER 9 Ca 0.07 -0.00 -0.04 0.00 -0.84 0.00 0.00 61.79 60.98 1a3o h SER 9 Cb 0.01 -0.23 -0.03 0.00 0.14 0.00 0.00 62.40 62.29 1a3o h SER 9 CO -0.01 0.71 0.22 0.00 -1.14 0.00 0.00 176.83 176.61 1a3o h ALA 10 N 1.41 0.78 -0.25 3.77 0.00 -0.62 0.14 119.26 124.50 1a3o h ALA 10 Ca 0.40 -0.18 -0.01 0.00 0.00 0.00 0.00 54.91 55.12 1a3o h ALA 10 Cb 0.04 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.59 1a3o h ALA 10 CO -0.14 0.41 0.13 0.28 0.00 0.00 0.00 179.25 179.93 1a3o h VAL 11 N 0.84 1.13 -0.46 0.00 2.07 -0.63 -2.31 116.25 116.89 1a3o h VAL 11 Ca 0.20 -0.36 -0.00 0.00 0.82 0.00 0.00 66.70 67.35 1a3o h VAL 11 Cb 0.23 0.92 -0.02 0.00 -1.52 0.00 0.00 31.29 30.90 1a3o h VAL 11 CO -0.01 0.13 0.27 0.74 0.02 0.00 0.00 177.57 178.72 1a3o h THR 12 N 0.28 1.15 -0.03 2.57 2.02 -0.91 -1.54 112.91 116.44 1a3o h THR 12 Ca 0.09 -0.34 -0.00 0.00 0.77 0.00 0.00 66.41 66.93 1a3o h THR 12 Cb 0.09 0.54 -0.00 0.00 -1.74 0.00 0.00 68.15 67.04 1a3o h THR 12 CO -0.01 0.15 0.02 0.00 0.37 0.00 0.00 175.52 176.05 1a3o h ALA 13 N 1.12 0.04 -0.75 6.16 0.00 -0.63 -2.33 119.26 122.88 1a3o h ALA 13 Ca 0.16 -0.03 -0.06 0.00 0.00 0.00 0.00 54.91 54.98 1a3o h ALA 13 Cb 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 17.75 1a3o h ALA 13 CO -0.03 -0.43 0.23 1.25 0.00 0.00 0.00 179.25 180.27 1a3o h LEU 14 N -0.01 1.08 -1.69 0.00 5.85 -1.31 -3.02 115.31 116.22 1a3o h LEU 14 Ca 0.01 -0.20 -0.04 0.00 0.84 0.00 0.00 57.88 58.49 1a3o h LEU 14 Cb 0.05 -0.28 -0.01 0.00 0.37 0.00 0.00 40.66 40.79 1a3o h LEU 14 CO -0.00 1.00 -0.19 -0.25 -0.34 0.00 0.00 178.44 178.66 1a3o h TRP 15 N 1.11 0.00 0.00 1.25 2.91 -1.01 -0.75 115.95 119.46 1a3o h TRP 15 Ca 0.24 0.00 0.00 0.00 1.13 0.00 0.00 58.89 60.26 1a3o h TRP 15 Cb 0.30 0.00 0.00 0.00 -0.51 0.00 0.00 29.16 28.95 1a3o h TRP 15 CO 0.03 0.19 0.00 0.78 -1.03 0.00 0.00 178.44 178.40 1a3o h GLY 16 N 0.85 0.00 -1.73 2.65 0.00 -1.29 -0.09 103.07 103.46 1a3o h GLY 16 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1a3o h GLY 16 CO 0.02 0.00 -0.05 0.28 0.00 0.00 0.00 176.54 176.80 1a3o n LYS 17 N -2.95 2.17 -3.01 4.80 5.02 -0.29 -4.96 118.16 118.95 1a3o n LYS 17 Ca -0.03 -1.77 -0.40 0.00 -2.02 0.00 0.00 58.31 54.09 1a3o n LYS 17 Cb 0.07 -1.46 -0.05 0.00 -0.02 0.00 0.00 35.03 33.57 1a3o n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1a3o s VAL 18 N -2.05 4.64 -0.70 -0.18 1.01 -0.05 -5.00 120.40 118.08 1a3o s VAL 18 Ca 0.28 1.61 -0.21 0.00 0.00 0.00 0.00 61.98 63.66 1a3o s VAL 18 Cb 0.20 -4.10 0.09 0.00 0.00 0.00 0.00 36.38 32.56 1a3o s VAL 18 CO 0.33 0.42 0.95 0.21 0.00 0.00 0.00 175.10 177.01 1a3o s ASN 19 N -0.40 6.26 0.20 3.32 3.84 -1.26 -4.93 114.94 121.97 1a3o s ASN 19 Ca 0.37 -1.26 -0.10 0.00 0.21 0.00 0.00 52.86 52.08 1a3o s ASN 19 Cb -0.21 -2.40 0.18 0.00 -0.55 0.00 0.00 41.25 38.28 1a3o s ASN 19 CO 0.23 -1.32 1.84 0.58 -2.79 0.00 0.00 177.10 175.64 1a3o h VAL 20 N 5.94 1.07 -0.64 -5.21 2.07 -1.94 -0.09 116.25 117.46 1a3o h VAL 20 Ca -0.21 -0.28 -0.08 0.00 0.82 0.00 0.00 66.70 66.96 1a3o h VAL 20 Cb 1.06 0.20 -0.03 0.00 -1.52 0.00 0.00 31.29 31.01 1a3o h VAL 20 CO 1.16 0.15 0.07 0.44 0.02 0.00 0.00 177.57 179.41 1a3o h ASP 21 N 0.80 1.03 -0.04 0.57 3.32 -1.92 0.18 116.42 120.37 1a3o h ASP 21 Ca 0.27 -0.26 -0.00 0.00 0.02 0.00 0.00 57.03 57.06 1a3o h ASP 21 Cb 0.04 -0.27 -0.00 0.00 0.22 0.00 0.00 39.33 39.32 1a3o h ASP 21 CO -0.12 1.04 0.01 -0.08 -1.72 0.00 0.00 179.24 178.37 1a3o h GLU 22 N 0.99 0.06 -0.48 3.56 4.57 -1.90 -1.10 114.58 120.29 1a3o h GLU 22 Ca 0.19 -0.02 -0.08 0.00 -1.18 0.00 0.00 59.36 58.27 1a3o h GLU 22 Cb 0.47 -0.01 -0.02 0.00 -0.16 0.00 0.00 28.75 29.03 1a3o h GLU 22 CO 0.02 0.28 -0.04 0.28 -1.18 0.00 0.00 179.01 178.37 1a3o h VAL 23 N -0.16 1.25 -0.17 0.32 2.07 -0.92 -1.56 116.25 117.08 1a3o h VAL 23 Ca 0.01 -1.07 -0.01 0.00 0.82 0.00 0.00 66.70 66.45 1a3o h VAL 23 Cb 0.24 0.92 -0.01 0.00 -1.52 0.00 0.00 31.29 30.93 1a3o h VAL 23 CO 0.00 0.38 0.07 1.23 0.02 0.00 0.00 177.57 179.26 1a3o h GLY 24 N 0.98 0.28 0.90 2.17 0.00 -0.51 0.11 103.07 106.99 1a3o h GLY 24 Ca 0.14 -0.15 0.02 0.00 0.00 0.00 0.00 47.33 47.34 1a3o h GLY 24 CO 0.03 0.14 0.28 -1.33 0.00 0.00 0.00 176.54 175.65 1a3o h GLY 25 N 0.12 0.65 0.97 4.60 0.00 -1.03 -0.17 103.07 108.21 1a3o h GLY 25 Ca 0.06 -0.21 -0.03 0.00 0.00 0.00 0.00 47.33 47.14 1a3o h GLY 25 CO -0.00 0.18 0.17 -2.09 0.00 0.00 0.00 176.54 174.79 1a3o h GLU 26 N 0.56 0.74 -0.26 4.80 4.57 -1.08 -0.48 114.58 123.43 1a3o h GLU 26 Ca 0.18 -0.15 -0.13 0.00 -1.18 0.00 0.00 59.36 58.08 1a3o h GLU 26 Cb 0.01 -0.11 -0.00 0.00 -0.16 0.00 0.00 28.75 28.48 1a3o h GLU 26 CO -0.08 0.69 -0.34 0.00 -1.18 0.00 0.00 179.01 178.09 1a3o h ALA 27 N 1.02 0.40 -0.38 2.92 0.00 -0.50 0.32 119.26 123.03 1a3o h ALA 27 Ca 0.16 -0.43 -0.11 0.00 0.00 0.00 0.00 54.91 54.53 1a3o h ALA 27 Cb 0.24 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 1a3o h ALA 27 CO -0.01 0.45 -0.19 1.25 0.00 0.00 0.00 179.25 180.75 1a3o h LEU 28 N 0.43 0.83 -0.30 0.00 5.85 -1.02 0.84 115.31 121.93 1a3o h LEU 28 Ca 0.03 -0.41 0.02 0.00 0.84 0.00 0.00 57.88 58.36 1a3o h LEU 28 Cb 0.92 -0.23 -0.02 0.00 0.37 0.00 0.00 40.66 41.70 1a3o h LEU 28 CO 0.08 1.05 0.16 1.23 -0.34 0.00 0.00 178.44 180.63 1a3o h GLY 29 N 0.60 0.41 1.65 3.75 0.00 -0.97 -1.53 103.07 107.00 1a3o h GLY 29 Ca 0.08 -0.12 -0.03 0.00 0.00 0.00 0.00 47.33 47.26 1a3o h GLY 29 CO 0.06 0.10 0.05 3.21 0.00 0.00 0.00 176.54 179.96 1a3o h ARG 30 N 0.34 0.45 -0.49 4.80 3.08 -0.80 0.08 114.38 121.83 1a3o h ARG 30 Ca 0.12 -0.07 0.00 0.00 0.07 0.00 0.00 59.98 60.10 1a3o h ARG 30 Cb 0.02 -0.08 -0.02 0.00 0.08 0.00 0.00 29.97 29.97 1a3o h ARG 30 CO -0.07 0.44 0.31 1.25 -1.07 0.00 0.00 179.97 180.82 1a3o h LEU 31 N 0.44 0.58 -1.31 3.04 5.85 0.01 0.10 115.31 124.02 1a3o h LEU 31 Ca 0.10 -0.03 -0.06 0.00 0.84 0.00 0.00 57.88 58.72 1a3o h LEU 31 Cb 0.21 -0.14 -0.01 0.00 0.37 0.00 0.00 40.66 41.09 1a3o h LEU 31 CO -0.00 0.44 -0.30 -0.07 -0.34 0.00 0.00 178.44 178.17 1a3o h LEU 32 N 0.66 0.00 0.08 2.25 4.07 -0.66 -1.27 115.31 120.44 1a3o h LEU 32 Ca 0.18 0.00 -0.21 0.00 0.08 0.00 0.00 57.88 57.93 1a3o h LEU 32 Cb -0.05 0.00 -0.00 0.00 1.08 0.00 0.00 40.66 41.69 1a3o h LEU 32 CO -0.04 0.30 -1.04 0.58 -1.08 0.00 0.00 178.44 177.17 1a3o h VAL 33 N 0.00 1.22 -0.06 1.22 2.07 -0.25 -3.29 116.25 117.17 1a3o h VAL 33 Ca -0.00 -2.37 -0.23 0.00 0.82 0.00 0.00 66.70 64.91 1a3o h VAL 33 Cb 0.66 2.83 0.01 0.00 -1.52 0.00 0.00 31.29 33.27 1a3o h VAL 33 CO 0.04 0.62 -0.89 0.58 0.02 0.00 0.00 177.57 177.94 1a3o h VAL 34 N -0.56 1.32 -2.46 2.57 2.07 -0.85 -3.37 116.25 114.98 1a3o h VAL 34 Ca -0.23 -2.20 -0.60 0.00 0.82 0.00 0.00 66.70 64.49 1a3o h VAL 34 Cb 1.53 2.23 -0.41 0.00 -1.52 0.00 0.00 31.29 33.12 1a3o h VAL 34 CO 0.02 0.68 -0.73 -1.22 0.02 0.00 0.00 177.57 176.33 1a3o n TYR 35 N -3.85 2.21 0.28 1.57 4.01 -0.48 -4.99 117.16 115.91 1a3o n TYR 35 Ca -0.08 -3.99 0.13 0.00 -0.16 0.00 0.00 57.90 53.81 1a3o n TYR 35 Cb 0.80 -0.43 0.63 0.00 -0.31 0.00 0.00 39.34 40.04 1a3o n TYR 35 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 1a3o h PRO 36 N 4.72 0.00 0.00 -0.72 0.13 -1.73 -1.26 132.00 133.14 1a3o h PRO 36 Ca 0.17 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.30 1a3o h PRO 36 Cb 0.76 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.89 1a3o h PRO 36 CO 0.67 0.00 0.00 0.11 -0.23 0.00 0.00 178.00 178.55 1a3o h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.90 -1.42 115.95 114.28 1a3o h TRP 37 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.89 58.98 1a3o h TRP 37 Cb 0.18 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.42 1a3o h TRP 37 CO 0.00 0.00 0.00 0.25 0.09 0.00 0.00 178.44 178.78 1a3o n THR 38 N -2.38 0.66 0.35 0.12 -2.24 -0.48 -2.42 114.28 107.88 1a3o n THR 38 Ca 0.01 0.14 0.11 0.00 -2.27 0.00 0.00 64.05 62.03 1a3o n THR 38 Cb 0.18 -0.84 0.46 0.00 -2.10 0.00 0.00 70.33 68.03 1a3o n THR 38 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1a3o n GLN 39 N -1.64 0.15 0.28 -0.78 6.02 -0.53 -3.35 117.38 117.53 1a3o n GLN 39 Ca 0.05 0.45 0.16 0.00 -0.01 0.00 0.00 57.00 57.64 1a3o n GLN 39 Cb 0.24 -1.82 0.91 0.00 1.02 0.00 0.00 30.24 30.59 1a3o n GLN 39 CO 0.00 0.00 0.00 0.07 -1.01 0.00 0.00 177.06 176.12 1a3o h ARG 40 N 0.00 0.00 0.00 -1.09 0.11 -1.69 -0.13 114.38 111.58 1a3o h ARG 40 Ca 0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 1a3o h ARG 40 Cb 0.26 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.34 1a3o h ARG 40 CO 0.00 0.00 -0.31 1.19 0.10 0.00 0.00 179.97 180.95 1a3o n PHE 41 N -3.79 0.16 -1.70 4.08 3.72 -1.21 -4.29 117.46 114.42 1a3o n PHE 41 Ca -0.02 0.05 -0.05 0.00 -0.05 0.00 0.00 57.45 57.38 1a3o n PHE 41 Cb 0.15 -0.46 0.15 0.00 -0.94 0.00 0.00 39.48 38.38 1a3o n PHE 41 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 176.76 177.90 1a3o n PHE 42 N -1.66 1.00 0.28 1.38 3.72 -0.06 -4.75 117.46 117.36 1a3o n PHE 42 Ca 0.06 -1.76 0.12 0.00 -0.05 0.00 0.00 57.45 55.82 1a3o n PHE 42 Cb 0.36 -0.33 0.79 0.00 -0.94 0.00 0.00 39.48 39.36 1a3o n PHE 42 CO 0.00 0.00 0.00 1.49 -0.05 0.00 0.00 176.76 178.20 1a3o h GLU 43 N 1.37 0.00 -0.00 -1.08 4.81 -1.74 -1.52 114.58 116.42 1a3o h GLU 43 Ca 0.15 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.38 1a3o h GLU 43 Cb 1.23 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.61 1a3o h GLU 43 CO 0.30 0.03 0.00 -1.13 -0.73 0.00 0.00 179.01 177.48 1a3o n SER 44 N -4.03 0.23 -0.11 1.04 3.41 -1.26 -4.08 113.62 108.82 1a3o n SER 44 Ca -0.03 -1.08 0.15 0.00 -0.26 0.00 0.00 58.87 57.65 1a3o n SER 44 Cb 0.12 -0.00 0.73 0.00 -0.26 0.00 0.00 64.21 64.80 1a3o n SER 44 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 1a3o n PHE 45 N -0.82 0.00 -1.11 7.33 3.01 -0.57 -5.03 117.46 120.27 1a3o n PHE 45 Ca 0.23 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.69 1a3o n PHE 45 Cb 0.15 -0.12 0.00 0.00 -0.01 0.00 0.00 39.48 39.50 1a3o n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1a3o n GLY 46 N 1.18 0.76 3.66 1.37 0.00 -1.26 -4.67 105.19 106.24 1a3o n GLY 46 Ca 0.18 -1.46 -0.43 0.00 0.00 0.00 0.00 46.02 44.31 1a3o n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1a3o s ASP 47 N -4.00 6.87 -0.09 1.61 2.15 -1.26 -4.83 116.67 117.13 1a3o s ASP 47 Ca 0.00 1.87 0.18 0.00 0.43 0.00 0.00 52.55 55.03 1a3o s ASP 47 Cb 0.00 -2.54 0.38 0.00 -0.30 0.00 0.00 42.92 40.46 1a3o s ASP 47 CO 0.00 -0.79 1.17 0.18 -0.17 0.00 0.00 175.17 175.57 1a3o n LEU 48 N 6.54 1.65 0.12 -1.34 4.77 -1.26 -4.26 117.00 123.22 1a3o n LEU 48 Ca 0.14 -2.71 -0.02 0.00 -0.03 0.00 0.00 56.01 53.40 1a3o n LEU 48 Cb 0.44 -0.23 0.10 0.00 -2.33 0.00 0.00 43.42 41.41 1a3o n LEU 48 CO 0.58 0.84 0.42 0.77 -1.33 0.00 0.00 177.39 178.66 1a3o h SER 49 N 0.85 0.00 -4.04 -1.43 4.64 -1.90 -3.44 113.55 108.24 1a3o h SER 49 Ca -0.11 0.00 -0.38 0.00 -0.47 0.00 0.00 61.79 60.84 1a3o h SER 49 Cb 1.46 0.00 -0.14 0.00 -0.31 0.00 0.00 62.40 63.41 1a3o h SER 49 CO 0.05 0.68 -0.64 0.42 -0.87 0.00 0.00 176.83 176.47 1a3o s THR 50 N -3.30 0.87 0.16 2.95 -4.23 -1.26 -5.01 115.64 105.81 1a3o s THR 50 Ca -0.00 -2.01 -0.16 0.00 -1.18 0.00 0.00 61.69 58.34 1a3o s THR 50 Cb 0.11 -2.50 0.02 0.00 1.34 0.00 0.00 72.50 71.48 1a3o s THR 50 CO 0.77 -0.18 1.81 -0.65 -0.54 0.00 0.00 174.62 175.83 1a3o h PRO 51 N 2.40 0.52 -0.81 3.99 0.11 -1.99 0.10 132.00 136.33 1a3o h PRO 51 Ca -0.39 -0.03 -0.04 0.00 0.11 0.00 0.00 66.00 65.66 1a3o h PRO 51 Cb 1.23 -0.12 -0.04 0.00 0.11 0.00 0.00 31.00 32.19 1a3o h PRO 51 CO 0.64 0.35 0.37 -0.44 -0.21 0.00 0.00 178.00 178.70 1a3o h ASP 52 N 0.54 1.08 -0.47 -2.05 3.32 -1.99 -1.27 116.42 115.59 1a3o h ASP 52 Ca 0.15 -0.14 -0.08 0.00 0.02 0.00 0.00 57.03 56.99 1a3o h ASP 52 Cb -0.04 -0.28 -0.02 0.00 0.22 0.00 0.00 39.33 39.21 1a3o h ASP 52 CO -0.05 0.92 -0.01 0.00 -1.72 0.00 0.00 179.24 178.39 1a3o h ALA 53 N 1.23 0.63 -0.10 3.45 0.00 -1.61 -1.07 119.26 121.79 1a3o h ALA 53 Ca 0.28 -0.28 0.01 0.00 0.00 0.00 0.00 54.91 54.91 1a3o h ALA 53 Cb 0.15 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 1a3o h ALA 53 CO -0.03 0.44 0.05 0.28 0.00 0.00 0.00 179.25 179.99 1a3o h VAL 54 N 0.68 1.00 -0.48 0.00 2.07 -0.60 -0.85 116.25 118.07 1a3o h VAL 54 Ca 0.13 -0.04 -0.04 0.00 0.82 0.00 0.00 66.70 67.57 1a3o h VAL 54 Cb 0.52 0.88 -0.02 0.00 -1.52 0.00 0.00 31.29 31.15 1a3o h VAL 54 CO 0.03 0.02 0.14 0.24 0.02 0.00 0.00 177.57 178.02 1a3o h MET 55 N 0.11 0.71 -0.03 1.57 2.07 -1.18 -2.57 114.93 115.61 1a3o h MET 55 Ca 0.04 -0.12 0.00 0.00 -2.07 0.00 0.00 59.70 57.55 1a3o h MET 55 Cb 0.00 -0.12 0.00 0.00 -1.87 0.00 0.00 31.60 29.62 1a3o h MET 55 CO -0.03 0.62 0.00 0.41 1.07 0.00 0.00 176.91 178.99 1a3o n GLY 56 N -1.00 0.16 3.67 8.32 0.00 -0.41 -4.81 105.19 111.11 1a3o n GLY 56 Ca 0.03 -0.48 -0.42 0.00 0.00 0.00 0.00 46.02 45.15 1a3o n GLY 56 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1a3o s ASN 57 N -1.97 6.79 0.47 1.61 3.84 -0.33 -4.90 114.94 120.45 1a3o s ASN 57 Ca 0.36 2.05 0.15 0.00 0.21 0.00 0.00 52.86 55.64 1a3o s ASN 57 Cb 0.21 -2.54 1.10 0.00 -0.55 0.00 0.00 41.25 39.46 1a3o s ASN 57 CO 0.33 -0.83 2.05 -0.65 -2.79 0.00 0.00 177.10 175.20 1a3o h PRO 58 N 8.76 0.00 -0.00 0.43 0.11 -1.89 -0.80 132.00 138.61 1a3o h PRO 58 Ca -0.35 0.00 -0.23 0.00 0.11 0.00 0.00 66.00 65.53 1a3o h PRO 58 Cb 1.16 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.27 1a3o h PRO 58 CO 0.95 0.12 -0.94 0.87 -0.21 0.00 0.00 178.00 178.78 1a3o h LYS 59 N 0.00 0.43 -0.07 1.05 1.57 -1.91 0.18 116.57 117.82 1a3o h LYS 59 Ca -0.00 -0.46 -0.00 0.00 -1.87 0.00 0.00 60.65 58.32 1a3o h LYS 59 Cb 0.21 0.13 -0.00 0.00 0.08 0.00 0.00 32.23 32.65 1a3o h LYS 59 CO 0.02 1.12 0.03 0.28 -0.57 0.00 0.00 179.45 180.32 1a3o h VAL 60 N 0.24 1.15 -0.72 0.50 2.07 -1.77 0.01 116.25 117.73 1a3o h VAL 60 Ca -0.08 -0.44 0.03 0.00 0.82 0.00 0.00 66.70 67.02 1a3o h VAL 60 Cb 1.58 1.32 -0.04 0.00 -1.52 0.00 0.00 31.29 32.63 1a3o h VAL 60 CO 0.16 0.13 0.46 0.11 0.02 0.00 0.00 177.57 178.45 1a3o h LYS 61 N -0.06 0.87 -0.55 1.57 1.57 -1.09 0.88 116.57 119.77 1a3o h LYS 61 Ca 0.02 -0.05 -0.04 0.00 -1.87 0.00 0.00 60.65 58.71 1a3o h LYS 61 Cb 0.18 -0.20 -0.02 0.00 0.08 0.00 0.00 32.23 32.27 1a3o h LYS 61 CO -0.00 0.57 0.20 0.00 -0.57 0.00 0.00 179.45 179.65 1a3o h ALA 62 N 1.31 0.71 -0.69 3.86 0.00 -0.62 -1.46 119.26 122.37 1a3o h ALA 62 Ca 0.29 -0.17 -0.07 0.00 0.00 0.00 0.00 54.91 54.95 1a3o h ALA 62 Cb 0.01 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.56 1a3o h ALA 62 CO -0.11 0.35 0.14 1.25 0.00 0.00 0.00 179.25 180.88 1a3o h HIS 63 N 0.75 1.17 -0.51 0.00 -0.00 -0.57 -2.45 115.15 113.53 1a3o h HIS 63 Ca 0.18 -0.15 0.01 0.00 -0.00 0.00 0.00 60.37 60.41 1a3o h HIS 63 Cb 0.24 -0.33 -0.03 0.00 -0.00 0.00 0.00 27.41 27.29 1a3o h HIS 63 CO 0.01 0.96 0.33 0.78 -0.00 0.00 0.00 177.93 180.01 1a3o h GLY 64 N 1.07 0.72 1.36 5.26 0.00 -0.30 0.07 103.07 111.25 1a3o h GLY 64 Ca 0.21 -0.26 -0.05 0.00 0.00 0.00 0.00 47.33 47.24 1a3o h GLY 64 CO 0.01 0.24 0.11 0.07 0.00 0.00 0.00 176.54 176.96 1a3o h LYS 65 N 0.66 0.80 0.08 4.80 2.10 -1.09 0.92 116.57 124.85 1a3o h LYS 65 Ca 0.19 -0.17 -0.00 0.00 -2.00 0.00 0.00 60.65 58.67 1a3o h LYS 65 Cb -0.04 -0.12 0.00 0.00 -0.90 0.00 0.00 32.23 31.17 1a3o h LYS 65 CO -0.06 0.74 -0.04 -0.22 -2.00 0.00 0.00 179.45 177.87 1a3o h LYS 66 N 0.77 -0.11 0.00 0.07 3.64 -0.89 -0.85 116.57 119.21 1a3o h LYS 66 Ca 0.17 0.01 -0.00 0.00 -1.27 0.00 0.00 60.65 59.56 1a3o h LYS 66 Cb 0.31 0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.16 1a3o h LYS 66 CO 0.00 0.06 -0.00 0.28 -2.27 0.00 0.00 179.45 177.52 1a3o h VAL 67 N -0.26 1.06 0.00 2.00 2.07 -0.93 -2.62 116.25 117.57 1a3o h VAL 67 Ca -0.01 -0.19 -0.08 0.00 0.82 0.00 0.00 66.70 67.24 1a3o h VAL 67 Cb 0.22 1.19 -0.01 0.00 -1.52 0.00 0.00 31.29 31.17 1a3o h VAL 67 CO 0.02 0.05 -0.39 0.25 0.02 0.00 0.00 177.57 177.51 1a3o h LEU 68 N -0.08 0.00 -0.67 2.57 5.85 -0.86 -1.48 115.31 120.64 1a3o h LEU 68 Ca -0.00 0.00 -0.04 0.00 0.84 0.00 0.00 57.88 58.68 1a3o h LEU 68 Cb 0.08 0.00 -0.03 0.00 0.37 0.00 0.00 40.66 41.08 1a3o h LEU 68 CO 0.00 0.39 0.25 1.23 -0.34 0.00 0.00 178.44 179.98 1a3o h GLY 69 N 2.17 1.10 1.02 3.75 0.00 -1.10 0.37 103.07 110.37 1a3o h GLY 69 Ca -0.00 -0.61 -0.09 0.00 0.00 0.00 0.00 47.33 46.63 1a3o h GLY 69 CO 0.05 0.58 -0.03 0.00 0.00 0.00 0.00 176.54 177.14 1a3o h ALA 70 N 1.11 0.66 -0.21 3.60 0.00 -1.13 -0.03 119.26 123.27 1a3o h ALA 70 Ca 0.22 -0.30 0.02 0.00 0.00 0.00 0.00 54.91 54.85 1a3o h ALA 70 Cb 0.24 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 1a3o h ALA 70 CO -0.01 0.50 0.08 0.35 0.00 0.00 0.00 179.25 180.17 1a3o h PHE 71 N 0.74 0.15 -0.30 0.00 3.04 -0.89 -1.98 116.94 117.70 1a3o h PHE 71 Ca 0.14 0.01 0.06 0.00 3.98 0.00 0.00 57.97 62.15 1a3o h PHE 71 Cb 0.55 -0.04 -0.05 0.00 2.56 0.00 0.00 35.95 38.97 1a3o h PHE 71 CO 0.04 0.08 -0.02 1.03 -2.02 0.00 0.00 178.31 177.42 1a3o h SER 72 N 0.19 -0.16 0.00 0.41 0.87 0.07 -1.33 113.55 113.60 1a3o h SER 72 Ca 0.09 0.07 -0.03 0.00 -1.23 0.00 0.00 61.79 60.70 1a3o h SER 72 Cb 0.04 0.14 -0.01 0.00 -0.44 0.00 0.00 62.40 62.13 1a3o h SER 72 CO -0.08 -0.05 -0.06 0.44 -0.53 0.00 0.00 176.83 176.56 1a3o h ASP 73 N 0.06 0.13 0.80 6.23 3.32 -0.80 -1.44 116.42 124.72 1a3o h ASP 73 Ca 0.15 -0.02 0.00 0.00 0.02 0.00 0.00 57.03 57.18 1a3o h ASP 73 Cb 0.20 -0.03 0.00 0.00 0.22 0.00 0.00 39.33 39.72 1a3o h ASP 73 CO -0.26 0.22 0.00 1.23 -1.72 0.00 0.00 179.24 178.70 1a3o h GLY 74 N 0.46 0.00 2.00 2.75 0.00 -0.47 -2.41 103.07 105.40 1a3o h GLY 74 Ca 0.03 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.36 1a3o h GLY 74 CO 0.01 0.00 0.00 1.04 0.00 0.00 0.00 176.54 177.59 1a3o n LEU 75 N -3.07 0.44 0.02 3.11 4.77 -0.54 -0.61 117.00 121.12 1a3o n LEU 75 Ca -0.00 0.59 0.13 0.00 -0.03 0.00 0.00 56.01 56.70 1a3o n LEU 75 Cb 0.25 -0.51 0.48 0.00 -2.33 0.00 0.00 43.42 41.31 1a3o n LEU 75 CO 0.25 -0.36 0.80 0.00 -1.33 0.00 0.00 177.39 176.76 1a3o n ALA 76 N -1.67 2.61 -2.56 -1.18 0.00 -0.90 -4.10 120.51 112.70 1a3o n ALA 76 Ca 0.04 -0.15 -0.21 0.00 0.00 0.00 0.00 53.44 53.12 1a3o n ALA 76 Cb 0.26 -1.38 0.01 0.00 0.00 0.00 0.00 19.45 18.34 1a3o n ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1a3o n HIS 77 N -1.68 2.66 0.27 0.00 8.25 0.21 -4.89 115.22 120.05 1a3o n HIS 77 Ca 0.06 -3.05 0.11 0.00 -0.26 0.00 0.00 57.72 54.58 1a3o n HIS 77 Cb 0.36 -0.19 0.76 0.00 1.12 0.00 0.00 29.99 32.04 1a3o n HIS 77 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 1a3o h LEU 78 N 2.73 0.00 -1.90 2.41 3.38 -1.71 -0.08 115.31 120.15 1a3o h LEU 78 Ca 0.16 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.13 1a3o h LEU 78 Cb 0.99 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.74 1a3o h LEU 78 CO 0.73 0.03 0.00 -0.90 0.09 0.00 0.00 178.44 178.39 1a3o n ASP 79 N -4.13 2.77 -2.73 -0.43 5.68 -1.26 -4.18 116.55 112.27 1a3o n ASP 79 Ca -0.03 -1.98 -0.05 0.00 -0.50 0.00 0.00 54.79 52.23 1a3o n ASP 79 Cb 0.11 -0.33 0.06 0.00 -1.14 0.00 0.00 41.12 39.82 1a3o n ASP 79 CO 0.00 0.00 0.00 -3.20 -1.33 0.00 0.00 177.20 172.67 1a3o n ASN 80 N 1.01 0.64 -0.26 -1.12 5.15 -0.08 -4.95 115.26 115.65 1a3o n ASN 80 Ca 0.18 -2.38 -0.06 0.00 -0.60 0.00 0.00 54.58 51.71 1a3o n ASN 80 Cb 0.44 -0.14 0.05 0.00 -0.53 0.00 0.00 39.78 39.61 1a3o n ASN 80 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 1a3o h LEU 81 N 2.48 0.96 -0.55 1.20 3.38 -1.63 0.39 115.31 121.53 1a3o h LEU 81 Ca -0.18 -0.14 -0.02 0.00 0.09 0.00 0.00 57.88 57.63 1a3o h LEU 81 Cb 1.24 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 41.72 1a3o h LEU 81 CO 0.23 0.83 0.26 0.11 0.09 0.00 0.00 178.44 179.95 1a3o h LYS 82 N 1.02 0.80 -0.46 1.13 1.57 -1.89 -1.68 116.57 117.07 1a3o h LYS 82 Ca 0.25 -0.12 -0.01 0.00 -1.87 0.00 0.00 60.65 58.89 1a3o h LYS 82 Cb 0.12 -0.14 -0.02 0.00 0.08 0.00 0.00 32.23 32.27 1a3o h LYS 82 CO -0.03 0.66 0.24 0.78 -0.57 0.00 0.00 179.45 180.53 1a3o h GLY 83 N 0.75 0.70 1.07 3.86 0.00 -1.92 -0.21 103.07 107.32 1a3o h GLY 83 Ca 0.19 -0.33 -0.01 0.00 0.00 0.00 0.00 47.33 47.18 1a3o h GLY 83 CO -0.02 0.32 0.53 -0.84 0.00 0.00 0.00 176.54 176.52 1a3o h THR 84 N 0.60 1.25 -0.12 4.70 2.02 -0.57 -3.13 112.91 117.67 1a3o h THR 84 Ca 0.16 -0.56 0.00 0.00 0.77 0.00 0.00 66.41 66.78 1a3o h THR 84 Cb 0.08 -0.01 0.00 0.00 -1.74 0.00 0.00 68.15 66.49 1a3o h THR 84 CO -0.02 0.27 0.00 0.49 0.37 0.00 0.00 175.52 176.62 1a3o n PHE 85 N -4.35 0.12 -0.13 3.16 3.72 -0.66 -4.70 117.46 114.62 1a3o n PHE 85 Ca 0.10 -0.07 -0.04 0.00 -0.05 0.00 0.00 57.45 57.39 1a3o n PHE 85 Cb 0.07 -0.00 0.02 0.00 -0.94 0.00 0.00 39.48 38.63 1a3o n PHE 85 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1a3o h ALA 86 N 4.21 0.27 -0.35 4.37 0.00 -0.97 0.72 119.26 127.52 1a3o h ALA 86 Ca 0.00 0.17 -0.11 0.00 0.00 0.00 0.00 54.91 54.97 1a3o h ALA 86 Cb 0.91 0.34 -0.01 0.00 0.00 0.00 0.00 17.79 19.03 1a3o h ALA 86 CO 0.00 -0.46 -0.22 1.15 0.00 0.00 0.00 179.25 179.72 1a3o h THR 87 N -0.01 1.27 -0.01 0.00 2.02 -1.84 -0.42 112.91 113.92 1a3o h THR 87 Ca 0.21 -1.29 -0.11 0.00 0.77 0.00 0.00 66.41 65.99 1a3o h THR 87 Cb 0.33 1.24 -0.02 0.00 -1.74 0.00 0.00 68.15 67.96 1a3o h THR 87 CO -0.45 0.42 -0.52 -0.07 0.37 0.00 0.00 175.52 175.28 1a3o h LEU 88 N 0.59 0.02 0.04 2.58 3.38 -1.58 -1.49 115.31 118.85 1a3o h LEU 88 Ca 0.09 -0.01 -0.00 0.00 0.09 0.00 0.00 57.88 58.05 1a3o h LEU 88 Cb 0.69 -0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.44 1a3o h LEU 88 CO 0.05 0.53 -0.02 -1.28 0.09 0.00 0.00 178.44 177.81 1a3o h SER 89 N 0.01 -0.05 -0.52 -0.43 0.87 0.13 -1.36 113.55 112.20 1a3o h SER 89 Ca -0.00 -0.26 0.07 0.00 -1.23 0.00 0.00 61.79 60.37 1a3o h SER 89 Cb 0.92 0.01 -0.06 0.00 -0.44 0.00 0.00 62.40 62.83 1a3o h SER 89 CO 0.07 0.24 0.17 -0.33 -0.53 0.00 0.00 176.83 176.45 1a3o h GLU 90 N -0.34 0.34 -0.26 2.24 5.08 -0.93 -1.07 114.58 119.64 1a3o h GLU 90 Ca -0.01 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.34 1a3o h GLU 90 Cb 0.31 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.47 1a3o h GLU 90 CO 0.01 0.22 0.17 1.25 -1.00 0.00 0.00 179.01 179.66 1a3o h LEU 91 N 0.35 0.30 -1.24 1.33 5.85 -1.21 0.38 115.31 121.06 1a3o h LEU 91 Ca 0.25 -0.01 -0.01 0.00 0.84 0.00 0.00 57.88 58.95 1a3o h LEU 91 Cb 0.29 -0.08 -0.03 0.00 0.37 0.00 0.00 40.66 41.21 1a3o h LEU 91 CO -0.27 0.22 0.37 0.45 -0.34 0.00 0.00 178.44 178.88 1a3o h HIS 92 N 0.35 0.86 0.09 1.25 3.86 -0.90 -0.13 115.15 120.54 1a3o h HIS 92 Ca 0.10 -0.01 -0.00 0.00 -1.16 0.00 0.00 60.37 59.29 1a3o h HIS 92 Cb -0.03 -0.28 0.00 0.00 1.06 0.00 0.00 27.41 28.15 1a3o h HIS 92 CO -0.06 0.59 -0.04 0.00 0.86 0.00 0.00 177.93 179.28 1a3o h ASP 94 N -1.02 0.98 0.00 0.00 3.32 -0.27 -3.24 116.42 116.18 1a3o h ASP 94 Ca -0.01 -0.36 -0.17 0.00 0.02 0.00 0.00 57.03 56.51 1a3o h ASP 94 Cb 0.16 -0.27 -0.03 0.00 0.22 0.00 0.00 39.33 39.41 1a3o h ASP 94 CO 0.02 1.14 -1.64 0.29 -1.72 0.00 0.00 179.24 177.33 1a3o n LYS 95 N -4.12 0.96 0.09 3.56 4.76 -0.22 -4.73 118.16 118.46 1a3o n LYS 95 Ca 0.00 0.04 0.12 0.00 -2.87 0.00 0.00 58.31 55.61 1a3o n LYS 95 Cb 0.44 -1.23 0.10 0.00 -1.84 0.00 0.00 35.03 32.50 1a3o n LYS 95 CO 0.00 0.00 0.00 -0.07 -1.37 0.00 0.00 177.40 175.96 1a3o h LEU 96 N 0.00 0.00 -1.41 -0.35 3.38 -1.20 -3.48 115.31 112.25 1a3o h LEU 96 Ca -0.25 -0.12 -0.44 0.00 0.09 0.00 0.00 57.88 57.15 1a3o h LEU 96 Cb 1.44 0.00 0.02 0.00 0.09 0.00 0.00 40.66 42.21 1a3o h LEU 96 CO -0.02 0.06 -0.79 1.41 0.09 0.00 0.00 178.44 179.18 1a3o n HIS 97 N -2.39 -2.11 -3.15 1.13 8.25 -0.01 -4.95 115.22 111.98 1a3o n HIS 97 Ca 0.02 0.87 -0.41 0.00 -0.26 0.00 0.00 57.72 57.95 1a3o n HIS 97 Cb 0.49 -4.24 -0.07 0.00 1.12 0.00 0.00 29.99 27.29 1a3o n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1a3o s VAL 98 N -3.51 4.99 0.10 1.59 1.01 -0.41 -5.01 120.40 119.16 1a3o s VAL 98 Ca 0.30 0.93 -0.31 0.00 0.00 0.00 0.00 61.98 62.91 1a3o s VAL 98 Cb -0.15 -3.93 -0.10 0.00 0.00 0.00 0.00 36.38 32.20 1a3o s VAL 98 CO 0.82 -0.02 1.88 -0.67 0.00 0.00 0.00 175.10 177.10 1a3o n ASP 99 N 5.72 4.08 0.28 3.32 -0.08 -1.26 -4.76 116.55 123.86 1a3o n ASP 99 Ca -0.02 0.96 0.16 0.00 -1.51 0.00 0.00 54.79 54.38 1a3o n ASP 99 Cb 0.49 -1.54 0.86 0.00 2.34 0.00 0.00 41.12 43.27 1a3o n ASP 99 CO 0.00 0.00 0.00 -0.65 0.12 0.00 0.00 177.20 176.67 1a3o h PRO 100 N 9.14 0.00 -0.26 -0.67 0.11 -1.96 -1.86 132.00 136.50 1a3o h PRO 100 Ca -0.47 0.00 0.07 0.00 0.11 0.00 0.00 66.00 65.70 1a3o h PRO 100 Cb 1.23 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.33 1a3o h PRO 100 CO 0.95 0.00 0.19 1.49 -0.21 0.00 0.00 178.00 180.41 1a3o h GLU 101 N 0.00 0.06 -0.33 1.05 4.57 -1.98 -0.58 114.58 117.37 1a3o h GLU 101 Ca 0.00 -0.00 0.04 0.00 -1.18 0.00 0.00 59.36 58.22 1a3o h GLU 101 Cb 0.29 -0.01 -0.02 0.00 -0.16 0.00 0.00 28.75 28.85 1a3o h GLU 101 CO 0.00 0.04 0.22 -0.91 -1.18 0.00 0.00 179.01 177.18 1a3o h ASN 102 N 0.06 0.23 -0.25 1.04 2.35 -1.70 0.34 115.58 117.65 1a3o h ASN 102 Ca 0.12 -0.00 -0.12 0.00 -0.55 0.00 0.00 56.30 55.75 1a3o h ASN 102 Cb 0.42 -0.05 -0.01 0.00 0.05 0.00 0.00 38.32 38.72 1a3o h ASN 102 CO -0.01 0.16 -0.28 -0.26 -1.65 0.00 0.00 177.43 175.39 1a3o h PHE 103 N 0.27 0.86 -0.26 1.19 0.04 -1.29 0.96 116.94 118.71 1a3o h PHE 103 Ca 0.14 -0.21 -0.12 0.00 2.80 0.00 0.00 57.97 60.58 1a3o h PHE 103 Cb 0.22 -0.20 -0.00 0.00 2.20 0.00 0.00 35.95 38.17 1a3o h PHE 103 CO -0.00 0.94 -0.29 -0.09 -0.60 0.00 0.00 178.31 178.27 1a3o h ARG 104 N 0.64 0.66 -0.60 1.51 2.43 -1.15 -1.57 114.38 116.30 1a3o h ARG 104 Ca 0.08 -0.36 -0.03 0.00 -0.81 0.00 0.00 59.98 58.86 1a3o h ARG 104 Cb 0.80 0.02 -0.03 0.00 -0.42 0.00 0.00 29.97 30.34 1a3o h ARG 104 CO 0.07 0.97 0.25 -0.07 -1.51 0.00 0.00 179.97 179.68 1a3o h LEU 105 N 0.39 0.81 -1.06 3.80 3.38 -0.84 -0.71 115.31 121.09 1a3o h LEU 105 Ca 0.04 -0.16 -0.04 0.00 0.09 0.00 0.00 57.88 57.81 1a3o h LEU 105 Cb 0.86 -0.21 -0.03 0.00 0.09 0.00 0.00 40.66 41.38 1a3o h LEU 105 CO 0.07 0.75 0.21 0.25 0.09 0.00 0.00 178.44 179.81 1a3o h LEU 106 N 0.83 0.81 -0.71 1.67 5.85 -0.77 -0.76 115.31 122.23 1a3o h LEU 106 Ca 0.20 -0.12 -0.00 0.00 0.84 0.00 0.00 57.88 58.80 1a3o h LEU 106 Cb 0.18 -0.21 -0.03 0.00 0.37 0.00 0.00 40.66 40.96 1a3o h LEU 106 CO -0.02 0.75 0.44 1.23 -0.34 0.00 0.00 178.44 180.50 1a3o h GLY 107 N 0.99 1.02 1.28 3.75 0.00 -0.62 0.28 103.07 109.76 1a3o h GLY 107 Ca 0.20 -0.41 -0.16 0.00 0.00 0.00 0.00 47.33 46.96 1a3o h GLY 107 CO -0.01 0.40 -0.45 3.43 0.00 0.00 0.00 176.54 179.91 1a3o h ASN 108 N 0.97 0.84 -0.45 0.19 2.35 -0.72 -1.42 115.58 117.34 1a3o h ASN 108 Ca 0.26 -0.41 -0.06 0.00 -0.55 0.00 0.00 56.30 55.54 1a3o h ASN 108 Cb -0.06 -0.24 -0.02 0.00 0.05 0.00 0.00 38.32 38.05 1a3o h ASN 108 CO -0.05 1.17 0.07 0.58 -1.65 0.00 0.00 177.43 177.54 1a3o h VAL 109 N 0.62 1.24 -0.33 2.81 2.07 -0.61 -2.10 116.25 119.95 1a3o h VAL 109 Ca 0.04 -0.92 -0.00 0.00 0.82 0.00 0.00 66.70 66.64 1a3o h VAL 109 Cb 1.02 0.77 -0.02 0.00 -1.52 0.00 0.00 31.29 31.54 1a3o h VAL 109 CO 0.10 0.33 0.19 0.25 0.02 0.00 0.00 177.57 178.46 1a3o h LEU 110 N 0.78 0.41 -0.49 2.57 5.85 -0.18 0.13 115.31 124.38 1a3o h LEU 110 Ca 0.16 -0.07 0.02 0.00 0.84 0.00 0.00 57.88 58.83 1a3o h LEU 110 Cb 0.38 -0.10 -0.03 0.00 0.37 0.00 0.00 40.66 41.27 1a3o h LEU 110 CO 0.01 0.36 0.28 0.58 -0.34 0.00 0.00 178.44 179.34 1a3o h VAL 111 N 0.42 1.04 -0.85 1.05 2.07 -1.04 0.33 116.25 119.27 1a3o h VAL 111 Ca 0.12 -0.19 0.04 0.00 0.82 0.00 0.00 66.70 67.48 1a3o h VAL 111 Cb 0.04 0.42 -0.05 0.00 -1.52 0.00 0.00 31.29 30.18 1a3o h VAL 111 CO -0.02 0.10 0.54 0.00 0.02 0.00 0.00 177.57 178.21 1a3o h VAL 113 N 1.04 1.26 -0.90 0.00 2.07 0.41 -0.34 116.25 119.78 1a3o h VAL 113 Ca 0.35 -1.00 -0.01 0.00 0.82 0.00 0.00 66.70 66.86 1a3o h VAL 113 Cb 0.05 1.07 -0.04 0.00 -1.52 0.00 0.00 31.29 30.84 1a3o h VAL 113 CO -0.13 0.34 0.53 -0.07 0.02 0.00 0.00 177.57 178.26 1a3o h LEU 114 N 0.58 1.10 -0.60 2.57 3.38 -0.06 0.14 115.31 122.42 1a3o h LEU 114 Ca 0.12 -0.08 0.02 0.00 0.09 0.00 0.00 57.88 58.03 1a3o h LEU 114 Cb 0.46 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.90 1a3o h LEU 114 CO 0.02 0.85 0.38 0.00 0.09 0.00 0.00 178.44 179.79 1a3o h ALA 115 N 1.29 0.77 -0.53 1.53 0.00 -0.79 0.70 119.26 122.22 1a3o h ALA 115 Ca 0.32 -0.03 -0.02 0.00 0.00 0.00 0.00 54.91 55.18 1a3o h ALA 115 Cb -0.03 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.52 1a3o h ALA 115 CO -0.06 0.16 0.27 1.25 0.00 0.00 0.00 179.25 180.87 1a3o h HIS 116 N 0.77 0.76 -0.09 0.00 -0.00 -0.54 0.44 115.15 116.50 1a3o h HIS 116 Ca 0.23 -0.03 -0.04 0.00 -0.00 0.00 0.00 60.37 60.53 1a3o h HIS 116 Cb -0.04 -0.24 -0.00 0.00 -0.00 0.00 0.00 27.41 27.13 1a3o h HIS 116 CO -0.04 0.58 -0.08 1.25 -0.00 0.00 0.00 177.93 179.64 1a3o h HIS 117 N 0.72 0.26 0.00 5.26 6.17 -0.40 -3.32 115.15 123.83 1a3o h HIS 117 Ca 0.19 -0.08 0.00 0.00 0.71 0.00 0.00 60.37 61.19 1a3o h HIS 117 Cb 0.10 -0.06 0.00 0.00 2.52 0.00 0.00 27.41 29.97 1a3o h HIS 117 CO -0.01 0.64 -0.78 1.19 0.71 0.00 0.00 177.93 179.68 1a3o n PHE 118 N -4.68 0.06 -0.67 5.26 3.72 0.21 -5.04 117.46 116.32 1a3o n PHE 118 Ca -0.07 0.02 0.00 0.00 -0.05 0.00 0.00 57.45 57.35 1a3o n PHE 118 Cb 0.31 -0.22 0.00 0.00 -0.94 0.00 0.00 39.48 38.63 1a3o n PHE 118 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1a3o n GLY 119 N 1.47 3.15 0.34 1.37 0.00 0.14 -1.88 105.19 109.78 1a3o n GLY 119 Ca 0.04 -0.12 0.22 0.00 0.00 0.00 0.00 46.02 46.17 1a3o n GLY 119 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1a3o h LYS 120 N 0.00 0.00 0.00 1.61 2.10 -1.97 -0.26 116.57 118.06 1a3o h LYS 120 Ca 0.00 0.00 -0.05 0.00 -2.00 0.00 0.00 60.65 58.60 1a3o h LYS 120 Cb 0.00 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.32 1a3o h LYS 120 CO 0.00 0.00 -0.26 1.49 -2.00 0.00 0.00 179.45 178.68 1a3o h GLU 121 N 0.00 0.00 -4.30 0.07 4.81 -1.77 -3.28 114.58 110.12 1a3o h GLU 121 Ca 0.00 0.00 -0.71 0.00 -0.13 0.00 0.00 59.36 58.52 1a3o h GLU 121 Cb 0.05 0.00 -0.06 0.00 0.63 0.00 0.00 28.75 29.37 1a3o h GLU 121 CO 0.00 0.26 2.87 0.34 -0.73 0.00 0.00 179.01 181.75 1a3o n PHE 122 N -3.81 3.71 -1.38 0.92 7.35 -0.11 -4.92 117.46 119.23 1a3o n PHE 122 Ca -0.01 -2.95 -0.29 0.00 -0.76 0.00 0.00 57.45 53.44 1a3o n PHE 122 Cb 0.35 -2.52 0.16 0.00 0.35 0.00 0.00 39.48 37.82 1a3o n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1a3o s THR 123 N 3.15 1.96 0.16 -2.13 -4.23 -1.24 -4.69 115.64 108.62 1a3o s THR 123 Ca 0.48 0.00 -0.16 0.00 -1.18 0.00 0.00 61.69 60.82 1a3o s THR 123 Cb 0.12 -2.64 0.06 0.00 1.34 0.00 0.00 72.50 71.38 1a3o s THR 123 CO -0.05 0.00 1.70 -0.65 -0.54 0.00 0.00 174.62 175.07 1a3o h PRO 124 N -1.77 0.08 -0.93 3.99 0.11 -1.93 0.12 132.00 131.68 1a3o h PRO 124 Ca -0.51 -0.01 -0.00 0.00 0.11 0.00 0.00 66.00 65.59 1a3o h PRO 124 Cb 1.33 -0.02 -0.05 0.00 0.11 0.00 0.00 31.00 32.37 1a3o h PRO 124 CO 0.57 0.06 0.57 -1.35 -0.21 0.00 0.00 178.00 177.64 1a3o h PRO 125 N 0.09 1.26 -0.42 1.05 0.11 -1.99 0.20 132.00 132.30 1a3o h PRO 125 Ca 0.18 -0.11 -0.06 0.00 0.11 0.00 0.00 66.00 66.13 1a3o h PRO 125 Cb 0.26 -0.27 -0.02 0.00 0.11 0.00 0.00 31.00 31.09 1a3o h PRO 125 CO -0.32 0.87 0.03 0.28 -0.21 0.00 0.00 178.00 178.65 1a3o h VAL 126 N 1.28 1.25 -0.42 3.15 2.07 -1.66 -1.62 116.25 120.31 1a3o h VAL 126 Ca 0.34 -0.95 -0.01 0.00 0.82 0.00 0.00 66.70 66.89 1a3o h VAL 126 Cb -0.08 1.05 -0.02 0.00 -1.52 0.00 0.00 31.29 30.73 1a3o h VAL 126 CO -0.07 0.33 0.21 -0.61 0.02 0.00 0.00 177.57 177.45 1a3o h GLN 127 N 0.56 0.59 -0.64 1.57 4.15 -0.33 -0.51 115.11 120.50 1a3o h GLN 127 Ca 0.12 -0.08 0.09 0.00 0.77 0.00 0.00 58.65 59.55 1a3o h GLN 127 Cb 0.43 -0.11 -0.07 0.00 0.21 0.00 0.00 27.48 27.94 1a3o h GLN 127 CO 0.01 0.50 0.29 0.00 -1.93 0.00 0.00 178.83 177.70 1a3o h ALA 128 N 1.06 0.86 -0.18 3.38 0.00 -0.33 0.19 119.26 124.24 1a3o h ALA 128 Ca 0.14 0.06 0.00 0.00 0.00 0.00 0.00 54.91 55.12 1a3o h ALA 128 Cb 0.09 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 1a3o h ALA 128 CO -0.02 -0.11 0.11 0.00 0.00 0.00 0.00 179.25 179.24 1a3o h ALA 129 N 1.40 0.22 -0.19 0.00 0.00 -0.79 -2.39 119.26 117.51 1a3o h ALA 129 Ca 0.31 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 55.18 1a3o h ALA 129 Cb 0.33 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 1a3o h ALA 129 CO -0.26 -0.30 -0.03 1.88 0.00 0.00 0.00 179.25 180.54 1a3o h TYR 130 N 0.23 0.28 -0.62 0.00 -1.99 0.01 -2.04 116.97 112.86 1a3o h TYR 130 Ca 0.07 -0.02 -0.01 0.00 2.00 0.00 0.00 58.73 60.76 1a3o h TYR 130 Cb -0.02 -0.09 -0.03 0.00 2.00 0.00 0.00 36.73 38.59 1a3o h TYR 130 CO -0.07 0.32 0.33 1.96 -0.00 0.00 0.00 178.16 180.70 1a3o h GLN 131 N 0.27 0.86 -0.78 4.88 1.08 -0.36 0.85 115.11 121.91 1a3o h GLN 131 Ca 0.06 -0.11 -0.02 0.00 -1.45 0.00 0.00 58.65 57.14 1a3o h GLN 131 Cb 0.23 -0.17 -0.04 0.00 -0.05 0.00 0.00 27.48 27.46 1a3o h GLN 131 CO 0.01 0.67 0.42 0.87 -0.95 0.00 0.00 178.83 179.85 1a3o h LYS 132 N 0.84 1.09 0.11 1.46 1.57 -0.89 -0.85 116.57 119.91 1a3o h LYS 132 Ca 0.22 -0.13 -0.01 0.00 -1.87 0.00 0.00 60.65 58.86 1a3o h LYS 132 Cb 0.06 -0.21 0.00 0.00 0.08 0.00 0.00 32.23 32.16 1a3o h LYS 132 CO -0.03 0.81 -0.06 0.28 -0.57 0.00 0.00 179.45 179.88 1a3o h VAL 133 N 1.09 0.93 -0.18 0.50 2.07 -0.90 0.13 116.25 119.88 1a3o h VAL 133 Ca 0.27 -0.16 -0.11 0.00 0.82 0.00 0.00 66.70 67.52 1a3o h VAL 133 Cb 0.04 1.04 -0.01 0.00 -1.52 0.00 0.00 31.29 30.83 1a3o h VAL 133 CO -0.04 0.04 -0.35 -0.37 0.02 0.00 0.00 177.57 176.87 1a3o h VAL 134 N -0.23 1.29 -0.39 2.57 -1.51 -0.76 0.52 116.25 117.74 1a3o h VAL 134 Ca -0.02 -1.43 -0.03 0.00 -1.23 0.00 0.00 66.70 63.99 1a3o h VAL 134 Cb 0.18 1.54 -0.02 0.00 -2.13 0.00 0.00 31.29 30.86 1a3o h VAL 134 CO 0.03 0.44 0.11 0.00 -1.23 0.00 0.00 177.57 176.91 1a3o h ALA 135 N 1.30 0.51 -0.49 5.19 0.00 -0.92 -0.70 119.26 124.14 1a3o h ALA 135 Ca 0.04 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.77 1a3o h ALA 135 Cb 0.78 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 18.39 1a3o h ALA 135 CO 0.06 0.17 0.31 0.78 0.00 0.00 0.00 179.25 180.57 1a3o h GLY 136 N 0.48 0.70 0.95 0.00 0.00 -0.31 0.28 103.07 105.17 1a3o h GLY 136 Ca 0.12 -0.28 -0.05 0.00 0.00 0.00 0.00 47.33 47.13 1a3o h GLY 136 CO -0.00 0.27 0.08 -2.08 0.00 0.00 0.00 176.54 174.80 1a3o h VAL 137 N 0.66 1.24 -0.69 4.60 2.07 -0.81 -1.13 116.25 122.19 1a3o h VAL 137 Ca 0.18 -0.87 -0.04 0.00 0.82 0.00 0.00 66.70 66.78 1a3o h VAL 137 Cb -0.05 0.98 -0.03 0.00 -1.52 0.00 0.00 31.29 30.68 1a3o h VAL 137 CO -0.04 0.30 0.26 0.00 0.02 0.00 0.00 177.57 178.12 1a3o h ALA 138 N 0.94 0.90 -0.55 1.67 0.00 -0.92 0.91 119.26 122.23 1a3o h ALA 138 Ca 0.13 -0.19 -0.06 0.00 0.00 0.00 0.00 54.91 54.79 1a3o h ALA 138 Cb 0.37 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.86 1a3o h ALA 138 CO 0.01 0.54 0.08 -0.91 0.00 0.00 0.00 179.25 178.97 1a3o h ASN 139 N 1.00 0.83 -0.38 0.00 2.35 -0.84 -1.21 115.58 117.32 1a3o h ASN 139 Ca 0.23 -0.18 -0.08 0.00 -0.55 0.00 0.00 56.30 55.72 1a3o h ASN 139 Cb 0.23 -0.22 -0.01 0.00 0.05 0.00 0.00 38.32 38.37 1a3o h ASN 139 CO -0.02 0.84 -0.08 0.00 -1.65 0.00 0.00 177.43 176.53 1a3o h ALA 140 N 1.26 0.52 0.00 -0.83 0.00 -0.61 -1.38 119.26 118.22 1a3o h ALA 140 Ca 0.17 -0.30 -0.05 0.00 0.00 0.00 0.00 54.91 54.73 1a3o h ALA 140 Cb 0.38 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 1a3o h ALA 140 CO 0.01 0.37 -0.25 -0.07 0.00 0.00 0.00 179.25 179.30 1a3o h LEU 141 N 0.53 0.00 -0.40 0.00 3.38 -0.55 -2.55 115.31 115.72 1a3o h LEU 141 Ca 0.10 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.07 1a3o h LEU 141 Cb 0.59 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.34 1a3o h LEU 141 CO 0.04 0.25 -0.37 0.00 0.09 0.00 0.00 178.44 178.45 1a3o n ALA 142 N -2.28 3.31 0.05 1.53 0.00 -0.48 -4.33 120.51 118.31 1a3o n ALA 142 Ca -0.01 -0.42 0.03 0.00 0.00 0.00 0.00 53.44 53.04 1a3o n ALA 142 Cb 0.40 -1.08 0.39 0.00 0.00 0.00 0.00 19.45 19.16 1a3o n ALA 142 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1a3o h HIS 143 N 0.97 0.42 -0.51 0.00 6.17 -0.81 -2.51 115.15 118.88 1a3o h HIS 143 Ca 0.00 -0.02 0.00 0.00 0.71 0.00 0.00 60.37 61.06 1a3o h HIS 143 Cb 0.53 -0.13 0.00 0.00 2.52 0.00 0.00 27.41 30.33 1a3o h HIS 143 CO 0.00 0.38 0.00 1.63 0.71 0.00 0.00 177.93 180.65 1a3o n LYS 144 N -4.37 2.19 -2.28 5.26 4.76 -1.26 -4.93 118.16 117.53 1a3o n LYS 144 Ca 0.01 -1.85 -0.36 0.00 -2.87 0.00 0.00 58.31 53.25 1a3o n LYS 144 Cb 0.17 -1.40 -0.01 0.00 -1.84 0.00 0.00 35.03 31.95 1a3o n LYS 144 CO 0.00 0.00 0.00 0.71 -1.37 0.00 0.00 177.40 176.74 1a3o s TYR 145 N -1.32 2.79 0.00 2.13 1.51 -0.95 -4.71 117.35 116.81 1a3o s TYR 145 Ca 0.34 1.55 0.00 0.00 -1.01 0.00 0.00 57.07 57.95 1a3o s TYR 145 Cb 0.18 -3.31 0.00 0.00 -0.11 0.00 0.00 41.96 38.72 1a3o s TYR 145 CO 0.23 -1.48 0.00 -2.39 -1.11 0.00 0.00 175.55 170.81