#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1cbm s HIS 2 N 0.00 3.24 -0.04 3.52 5.65 -1.26 -4.93 115.29 121.48 1cbm s HIS 2 Ca 0.00 -2.06 0.03 0.00 0.25 0.00 0.00 55.06 53.28 1cbm s HIS 2 Cb 0.00 -2.01 -0.03 0.00 -1.18 0.00 0.00 32.58 29.36 1cbm s HIS 2 CO 0.00 -0.84 -0.12 -0.51 -0.65 0.00 0.00 174.74 172.63 1cbm s LEU 3 N 1.19 2.90 0.43 8.88 1.43 -1.26 -5.09 118.68 127.15 1cbm s LEU 3 Ca -0.06 -0.17 -0.22 0.00 -1.03 0.00 0.00 54.13 52.65 1cbm s LEU 3 Cb -0.19 -1.62 -0.09 0.00 0.03 0.00 0.00 46.19 44.31 1cbm s LEU 3 CO -0.03 0.33 1.02 0.42 0.23 0.00 0.00 176.35 178.31 1cbm s THR 4 N -0.81 3.92 0.20 5.49 -4.23 -1.26 -4.79 115.64 114.17 1cbm s THR 4 Ca 0.13 1.33 -0.16 0.00 -1.18 0.00 0.00 61.69 61.81 1cbm s THR 4 Cb -0.11 -3.62 0.20 0.00 1.34 0.00 0.00 72.50 70.32 1cbm s THR 4 CO 0.02 -0.13 1.37 -0.81 -0.54 0.00 0.00 174.62 174.53 1cbm n PRO 5 N -0.43 -0.21 -0.01 3.99 -0.04 -1.26 -0.13 135.00 136.91 1cbm n PRO 5 Ca 0.07 1.36 -0.09 0.00 -0.04 0.00 0.00 63.50 64.79 1cbm n PRO 5 Cb 0.51 -2.01 -0.04 0.00 -0.04 0.00 0.00 33.50 31.93 1cbm n PRO 5 CO 0.00 0.00 0.00 1.49 -0.04 0.00 0.00 175.50 176.95 1cbm h GLU 6 N 0.00 -0.06 -0.65 0.54 4.57 -1.99 -0.29 114.58 116.69 1cbm h GLU 6 Ca 0.30 0.00 0.03 0.00 -1.18 0.00 0.00 59.36 58.51 1cbm h GLU 6 Cb 0.52 0.01 -0.04 0.00 -0.16 0.00 0.00 28.75 29.08 1cbm h GLU 6 CO -0.87 -0.04 0.40 0.93 -1.18 0.00 0.00 179.01 178.25 1cbm h GLU 7 N -0.06 0.77 -0.38 1.92 5.08 -0.89 -0.73 114.58 120.29 1cbm h GLU 7 Ca 0.08 -0.05 -0.12 0.00 -1.00 0.00 0.00 59.36 58.27 1cbm h GLU 7 Cb 0.18 -0.17 -0.01 0.00 0.50 0.00 0.00 28.75 29.24 1cbm h GLU 7 CO -0.17 0.51 -0.22 -0.22 -1.00 0.00 0.00 179.01 177.91 1cbm h LYS 8 N 0.79 0.82 -0.65 2.33 3.64 -0.33 0.30 116.57 123.47 1cbm h LYS 8 Ca 0.26 -0.37 -0.07 0.00 -1.27 0.00 0.00 60.65 59.21 1cbm h LYS 8 Cb 0.02 -0.02 -0.03 0.00 -0.41 0.00 0.00 32.23 31.80 1cbm h LYS 8 CO -0.11 1.00 0.14 0.66 -2.27 0.00 0.00 179.45 178.87 1cbm h SER 9 N 0.61 0.98 0.02 4.20 4.64 -0.88 -0.01 113.55 123.11 1cbm h SER 9 Ca 0.08 -0.21 0.01 0.00 -0.47 0.00 0.00 61.79 61.20 1cbm h SER 9 Cb 0.77 -0.26 -0.01 0.00 -0.31 0.00 0.00 62.40 62.60 1cbm h SER 9 CO 0.06 0.95 -0.04 0.00 -0.87 0.00 0.00 176.83 176.94 1cbm h ALA 10 N 1.16 -0.05 0.71 5.18 0.00 -0.89 -0.31 119.26 125.06 1cbm h ALA 10 Ca 0.20 -0.00 -0.03 0.00 0.00 0.00 0.00 54.91 55.08 1cbm h ALA 10 Cb 0.37 0.06 0.01 0.00 0.00 0.00 0.00 17.79 18.23 1cbm h ALA 10 CO 0.00 -0.54 -0.34 0.28 0.00 0.00 0.00 179.25 178.66 1cbm h VAL 11 N -0.07 0.23 -0.05 0.00 2.07 0.02 -2.86 116.25 115.60 1cbm h VAL 11 Ca 0.01 -0.15 -0.03 0.00 0.82 0.00 0.00 66.70 67.35 1cbm h VAL 11 Cb 0.09 0.27 -0.01 0.00 -1.52 0.00 0.00 31.29 30.12 1cbm h VAL 11 CO -0.03 0.02 -0.11 0.71 0.02 0.00 0.00 177.57 178.17 1cbm h THR 12 N -1.07 1.11 0.63 2.57 1.35 -1.01 -2.38 112.91 114.11 1cbm h THR 12 Ca -0.10 -0.50 -0.03 0.00 -0.55 0.00 0.00 66.41 65.23 1cbm h THR 12 Cb 0.75 1.20 0.01 0.00 -1.73 0.00 0.00 68.15 68.38 1cbm h THR 12 CO 0.16 0.15 -0.30 0.00 -0.25 0.00 0.00 175.52 175.28 1cbm h ALA 13 N 1.82 -0.84 -0.80 6.62 0.00 -0.95 -2.82 119.26 122.29 1cbm h ALA 13 Ca 0.01 -0.21 0.04 0.00 0.00 0.00 0.00 54.91 54.76 1cbm h ALA 13 Cb 0.25 0.33 -0.05 0.00 0.00 0.00 0.00 17.79 18.32 1cbm h ALA 13 CO 0.02 -0.88 0.53 -0.07 0.00 0.00 0.00 179.25 178.85 1cbm h LEU 14 N -1.03 0.83 -0.37 0.00 3.38 -1.44 -2.69 115.31 113.98 1cbm h LEU 14 Ca -0.09 -0.01 0.05 0.00 0.09 0.00 0.00 57.88 57.93 1cbm h LEU 14 Cb 0.69 -0.19 -0.05 0.00 0.09 0.00 0.00 40.66 41.21 1cbm h LEU 14 CO 0.14 0.57 0.09 -0.25 0.09 0.00 0.00 178.44 179.08 1cbm h TRP 15 N 0.96 0.15 -0.44 1.13 2.91 -1.33 -0.88 115.95 118.46 1cbm h TRP 15 Ca 0.33 0.02 0.13 0.00 1.13 0.00 0.00 58.89 60.50 1cbm h TRP 15 Cb 0.08 -0.01 -0.02 0.00 -0.51 0.00 0.00 29.16 28.70 1cbm h TRP 15 CO -0.00 0.04 0.54 0.78 -1.03 0.00 0.00 178.44 178.77 1cbm h GLY 16 N 0.22 0.00 -0.56 2.65 0.00 -1.22 0.70 103.07 104.87 1cbm h GLY 16 Ca 0.18 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.51 1cbm h GLY 16 CO -0.22 0.00 -0.24 0.28 0.00 0.00 0.00 176.54 176.36 1cbm n LYS 17 N -3.54 1.30 -2.20 4.80 5.02 -0.35 -4.97 118.16 118.23 1cbm n LYS 17 Ca 0.08 -0.93 -0.42 0.00 -2.02 0.00 0.00 58.31 55.03 1cbm n LYS 17 Cb 0.72 -1.48 -0.03 0.00 -0.02 0.00 0.00 35.03 34.22 1cbm n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1cbm s VAL 18 N -2.34 3.23 -0.59 -0.18 1.01 0.24 -4.97 120.40 116.80 1cbm s VAL 18 Ca 0.25 0.96 -0.21 0.00 0.00 0.00 0.00 61.98 62.98 1cbm s VAL 18 Cb 0.19 -3.62 0.07 0.00 0.00 0.00 0.00 36.38 33.03 1cbm s VAL 18 CO 0.47 0.12 0.83 0.21 0.00 0.00 0.00 175.10 176.73 1cbm s ASN 19 N 0.60 6.22 0.49 3.32 3.84 -1.26 -4.92 114.94 123.23 1cbm s ASN 19 Ca 0.59 -0.93 0.19 0.00 0.21 0.00 0.00 52.86 52.93 1cbm s ASN 19 Cb -0.37 -2.37 1.24 0.00 -0.55 0.00 0.00 41.25 39.20 1cbm s ASN 19 CO 0.36 -1.20 2.07 -0.37 -2.79 0.00 0.00 177.10 175.16 1cbm h VAL 20 N 5.95 0.92 -0.07 -5.21 -1.51 -1.96 -0.87 116.25 113.49 1cbm h VAL 20 Ca -0.28 -0.44 -0.02 0.00 -1.23 0.00 0.00 66.70 64.73 1cbm h VAL 20 Cb 1.08 1.25 -0.00 0.00 -2.13 0.00 0.00 31.29 31.49 1cbm h VAL 20 CO 1.09 0.12 -0.03 0.44 -1.23 0.00 0.00 177.57 177.97 1cbm h ASP 21 N 0.00 0.15 0.21 4.19 5.19 -1.96 0.11 116.42 124.31 1cbm h ASP 21 Ca -0.00 -0.39 -0.01 0.00 -0.62 0.00 0.00 57.03 56.01 1cbm h ASP 21 Cb 0.24 -0.04 0.00 0.00 0.18 0.00 0.00 39.33 39.71 1cbm h ASP 21 CO 0.02 0.51 -0.10 -0.33 -3.12 0.00 0.00 179.24 176.22 1cbm h GLU 22 N -0.21 -0.27 -0.18 3.56 5.08 -1.84 -3.01 114.58 117.71 1cbm h GLU 22 Ca 0.02 0.02 -0.08 0.00 -1.00 0.00 0.00 59.36 58.31 1cbm h GLU 22 Cb 0.45 0.06 -0.00 0.00 0.50 0.00 0.00 28.75 29.76 1cbm h GLU 22 CO 0.01 -0.05 -0.21 0.28 -1.00 0.00 0.00 179.01 178.04 1cbm h VAL 23 N -0.46 1.34 -0.01 3.13 2.07 -1.25 -2.98 116.25 118.08 1cbm h VAL 23 Ca -0.03 -1.39 0.01 0.00 0.82 0.00 0.00 66.70 66.10 1cbm h VAL 23 Cb 0.35 1.83 -0.01 0.00 -1.52 0.00 0.00 31.29 31.94 1cbm h VAL 23 CO 0.05 0.42 -0.02 1.23 0.02 0.00 0.00 177.57 179.27 1cbm h GLY 24 N 0.12 -0.00 1.85 2.17 0.00 -0.88 0.16 103.07 106.49 1cbm h GLY 24 Ca 0.03 0.02 -0.12 0.00 0.00 0.00 0.00 47.33 47.25 1cbm h GLY 24 CO 0.05 -0.02 -0.52 -1.33 0.00 0.00 0.00 176.54 174.72 1cbm h GLY 25 N -0.03 0.17 0.87 4.60 0.00 -1.62 -2.33 103.07 104.73 1cbm h GLY 25 Ca 0.01 -0.19 -0.01 0.00 0.00 0.00 0.00 47.33 47.15 1cbm h GLY 25 CO -0.03 0.17 -0.07 -2.09 0.00 0.00 0.00 176.54 174.52 1cbm h GLU 26 N 0.12 -0.19 -0.08 4.80 4.22 -1.41 0.45 114.58 122.50 1cbm h GLU 26 Ca 0.00 0.01 -0.01 0.00 0.08 0.00 0.00 59.36 59.45 1cbm h GLU 26 Cb 0.96 0.04 -0.00 0.00 0.50 0.00 0.00 28.75 30.24 1cbm h GLU 26 CO 0.08 -0.01 0.03 0.00 -2.18 0.00 0.00 179.01 176.92 1cbm h ALA 27 N 0.51 0.11 -0.57 2.92 0.00 -0.63 -0.94 119.26 120.67 1cbm h ALA 27 Ca -0.02 -0.10 -0.08 0.00 0.00 0.00 0.00 54.91 54.71 1cbm h ALA 27 Cb 0.26 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.00 1cbm h ALA 27 CO 0.03 -0.30 0.05 1.25 0.00 0.00 0.00 179.25 180.29 1cbm h LEU 28 N -0.04 0.94 -0.43 0.00 5.85 -1.44 -1.57 115.31 118.62 1cbm h LEU 28 Ca 0.03 -0.28 -0.02 0.00 0.84 0.00 0.00 57.88 58.44 1cbm h LEU 28 Cb 0.19 -0.25 -0.02 0.00 0.37 0.00 0.00 40.66 40.95 1cbm h LEU 28 CO -0.00 0.98 0.18 1.23 -0.34 0.00 0.00 178.44 180.50 1cbm h GLY 29 N 0.85 0.68 1.49 3.75 0.00 -0.02 -2.74 103.07 107.09 1cbm h GLY 29 Ca 0.17 -0.36 -0.07 0.00 0.00 0.00 0.00 47.33 47.07 1cbm h GLY 29 CO 0.02 0.34 -0.06 3.21 0.00 0.00 0.00 176.54 180.05 1cbm h ARG 30 N 0.55 0.62 0.11 4.80 3.08 -1.08 -1.69 114.38 120.77 1cbm h ARG 30 Ca 0.15 -0.17 0.00 0.00 0.07 0.00 0.00 59.98 60.03 1cbm h ARG 30 Cb 0.17 -0.07 -0.01 0.00 0.08 0.00 0.00 29.97 30.14 1cbm h ARG 30 CO -0.01 0.68 -0.10 1.25 -1.07 0.00 0.00 179.97 180.72 1cbm h LEU 31 N 0.58 -0.25 -1.52 3.04 5.85 -1.04 0.24 115.31 122.21 1cbm h LEU 31 Ca 0.11 0.02 -0.05 0.00 0.84 0.00 0.00 57.88 58.81 1cbm h LEU 31 Cb 0.45 0.09 -0.01 0.00 0.37 0.00 0.00 40.66 41.56 1cbm h LEU 31 CO 0.02 -0.15 -0.21 -0.07 -0.34 0.00 0.00 178.44 177.69 1cbm h LEU 32 N -0.22 0.04 0.09 2.25 3.38 -1.29 -1.40 115.31 118.16 1cbm h LEU 32 Ca 0.00 -0.01 -0.18 0.00 0.09 0.00 0.00 57.88 57.79 1cbm h LEU 32 Cb 0.21 -0.01 0.01 0.00 0.09 0.00 0.00 40.66 40.95 1cbm h LEU 32 CO -0.02 0.26 -0.86 0.58 0.09 0.00 0.00 178.44 178.49 1cbm h VAL 33 N 0.04 1.39 0.00 1.22 2.07 -1.10 -3.34 116.25 116.53 1cbm h VAL 33 Ca 0.01 -2.43 -0.23 0.00 0.82 0.00 0.00 66.70 64.86 1cbm h VAL 33 Cb 0.40 3.03 0.00 0.00 -1.52 0.00 0.00 31.29 33.20 1cbm h VAL 33 CO 0.03 0.66 -0.96 0.58 0.02 0.00 0.00 177.57 177.89 1cbm h VAL 34 N -0.53 1.39 -3.13 2.57 2.07 -0.49 -3.38 116.25 114.74 1cbm h VAL 34 Ca -0.18 -2.44 -0.62 0.00 0.82 0.00 0.00 66.70 64.28 1cbm h VAL 34 Cb 1.52 2.43 -0.41 0.00 -1.52 0.00 0.00 31.29 33.31 1cbm h VAL 34 CO 0.07 0.73 -0.62 -0.31 0.02 0.00 0.00 177.57 177.46 1cbm s TYR 35 N -3.25 3.23 0.57 1.57 2.02 -0.53 -4.98 117.35 115.97 1cbm s TYR 35 Ca -0.06 -3.19 0.27 0.00 -0.37 0.00 0.00 57.07 53.72 1cbm s TYR 35 Cb 0.09 -2.60 1.67 0.00 -0.40 0.00 0.00 41.96 40.71 1cbm s TYR 35 CO 0.87 -0.63 2.20 -1.00 -1.57 0.00 0.00 175.55 175.42 1cbm h PRO 36 N 5.83 0.00 0.00 -1.71 0.13 -1.76 -1.61 132.00 132.88 1cbm h PRO 36 Ca 0.07 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 65.20 1cbm h PRO 36 Cb 0.81 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.94 1cbm h PRO 36 CO 0.68 0.00 -0.01 0.11 -0.23 0.00 0.00 178.00 178.54 1cbm h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.93 -1.88 115.95 113.79 1cbm h TRP 37 Ca 0.02 0.00 0.00 0.00 0.09 0.00 0.00 58.89 59.00 1cbm h TRP 37 Cb 0.10 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.34 1cbm h TRP 37 CO 0.00 0.01 0.00 1.79 0.09 0.00 0.00 178.44 180.33 1cbm h THR 38 N 0.00 0.00 -0.44 0.12 1.35 -1.61 -3.07 112.91 109.26 1cbm h THR 38 Ca -0.00 -0.37 0.04 0.00 -0.55 0.00 0.00 66.41 65.53 1cbm h THR 38 Cb 0.11 1.37 -0.02 0.00 -1.73 0.00 0.00 68.15 67.87 1cbm h THR 38 CO 0.00 0.00 0.30 1.56 -0.25 0.00 0.00 175.52 177.13 1cbm h GLN 39 N 0.00 0.45 -0.12 4.72 4.20 -1.55 -2.58 115.11 120.22 1cbm h GLN 39 Ca 0.00 -0.03 0.04 0.00 0.06 0.00 0.00 58.65 58.72 1cbm h GLN 39 Cb 0.37 -0.10 -0.00 0.00 0.30 0.00 0.00 27.48 28.05 1cbm h GLN 39 CO 0.00 0.29 0.12 0.07 -0.67 0.00 0.00 178.83 178.64 1cbm h ARG 40 N 0.46 0.00 0.00 1.46 0.11 -1.76 0.42 114.38 115.07 1cbm h ARG 40 Ca 0.18 0.00 -0.06 0.00 0.10 0.00 0.00 59.98 60.20 1cbm h ARG 40 Cb 0.15 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.22 1cbm h ARG 40 CO -0.04 0.00 -0.30 0.74 0.10 0.00 0.00 179.97 180.46 1cbm h PHE 41 N 0.00 0.00 -0.80 4.08 0.04 -1.71 -3.31 116.94 115.23 1cbm h PHE 41 Ca 0.06 0.00 -0.56 0.00 2.80 0.00 0.00 57.97 60.26 1cbm h PHE 41 Cb 0.30 0.00 -0.36 0.00 2.20 0.00 0.00 35.95 38.09 1cbm h PHE 41 CO 0.00 0.30 -0.18 1.19 -0.60 0.00 0.00 178.31 179.02 1cbm n PHE 42 N -3.37 2.78 0.24 -0.55 3.72 0.13 -4.69 117.46 115.73 1cbm n PHE 42 Ca 0.01 -2.45 0.08 0.00 -0.05 0.00 0.00 57.45 55.04 1cbm n PHE 42 Cb 0.51 -0.74 0.60 0.00 -0.94 0.00 0.00 39.48 38.91 1cbm n PHE 42 CO 0.00 0.00 0.00 1.05 -0.05 0.00 0.00 176.76 177.76 1cbm h GLU 43 N 2.02 0.00 0.00 -1.08 9.09 -1.65 -1.45 114.58 121.51 1cbm h GLU 43 Ca 0.44 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.85 1cbm h GLU 43 Cb 1.30 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 28.40 1cbm h GLU 43 CO 1.02 0.15 0.00 -1.13 0.05 0.00 0.00 179.01 179.10 1cbm n SER 44 N -4.08 0.00 0.15 3.06 3.41 -1.26 -3.22 113.62 111.68 1cbm n SER 44 Ca -0.02 0.48 0.12 0.00 -0.26 0.00 0.00 58.87 59.19 1cbm n SER 44 Cb 0.23 -0.49 0.18 0.00 -0.26 0.00 0.00 64.21 63.88 1cbm n SER 44 CO 0.00 0.00 0.00 -0.26 -0.16 0.00 0.00 175.04 174.62 1cbm h PHE 45 N 0.00 0.00 0.00 7.33 -1.00 -1.64 -3.50 116.94 118.13 1cbm h PHE 45 Ca 0.00 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.78 1cbm h PHE 45 Cb 0.28 0.00 0.00 0.00 3.61 0.00 0.00 35.95 39.84 1cbm h PHE 45 CO 0.00 0.00 0.00 0.41 -1.61 0.00 0.00 178.31 177.11 1cbm n GLY 46 N 1.19 0.70 3.52 -1.45 0.00 -1.20 -4.86 105.19 103.08 1cbm n GLY 46 Ca 0.03 -1.30 -0.43 0.00 0.00 0.00 0.00 46.02 44.33 1cbm n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1cbm s ASP 47 N -4.00 6.32 0.00 1.61 2.15 -1.26 -4.78 116.67 116.70 1cbm s ASP 47 Ca 0.00 -0.42 0.00 0.00 0.43 0.00 0.00 52.55 52.56 1cbm s ASP 47 Cb 0.00 -2.44 0.00 0.00 -0.30 0.00 0.00 42.92 40.18 1cbm s ASP 47 CO 0.00 -1.28 0.62 0.18 -0.17 0.00 0.00 175.17 174.53 1cbm n LEU 48 N 7.57 1.19 0.23 -1.34 4.77 -1.26 -3.66 117.00 124.50 1cbm n LEU 48 Ca 0.01 -1.19 0.15 0.00 -0.03 0.00 0.00 56.01 54.96 1cbm n LEU 48 Cb 0.47 0.00 0.82 0.00 -2.33 0.00 0.00 43.42 42.38 1cbm n LEU 48 CO 0.64 0.30 1.13 0.77 -1.33 0.00 0.00 177.39 178.90 1cbm h SER 49 N 0.00 0.00 -4.96 -1.43 4.64 -1.94 -3.42 113.55 106.44 1cbm h SER 49 Ca 0.00 0.00 -0.19 0.00 -0.47 0.00 0.00 61.79 61.13 1cbm h SER 49 Cb 0.27 0.00 -0.20 0.00 -0.31 0.00 0.00 62.40 62.16 1cbm h SER 49 CO 0.00 0.00 -0.70 0.42 -0.87 0.00 0.00 176.83 175.68 1cbm s THR 50 N -4.74 0.23 0.39 2.95 -4.23 -1.26 -5.03 115.64 103.95 1cbm s THR 50 Ca -0.05 -1.12 0.19 0.00 -1.18 0.00 0.00 61.69 59.53 1cbm s THR 50 Cb 0.16 -0.57 0.39 0.00 1.34 0.00 0.00 72.50 73.82 1cbm s THR 50 CO 0.58 -0.57 1.73 -0.65 -0.54 0.00 0.00 174.62 175.18 1cbm h PRO 51 N 4.33 0.35 -0.10 3.99 0.11 -1.98 0.51 132.00 139.20 1cbm h PRO 51 Ca -0.33 -0.02 -0.09 0.00 0.11 0.00 0.00 66.00 65.67 1cbm h PRO 51 Cb 1.20 -0.08 0.00 0.00 0.11 0.00 0.00 31.00 32.23 1cbm h PRO 51 CO 0.46 0.23 -0.28 -0.44 -0.21 0.00 0.00 178.00 177.75 1cbm h ASP 52 N 0.36 0.42 -0.27 -2.05 3.32 -1.96 0.11 116.42 116.35 1cbm h ASP 52 Ca 0.65 -0.60 0.02 0.00 0.02 0.00 0.00 57.03 57.13 1cbm h ASP 52 Cb 1.66 -0.12 -0.03 0.00 0.22 0.00 0.00 39.33 41.06 1cbm h ASP 52 CO -0.37 0.95 0.11 0.00 -1.72 0.00 0.00 179.24 178.21 1cbm h ALA 53 N 0.49 0.31 0.48 3.45 0.00 -1.02 0.08 119.26 123.06 1cbm h ALA 53 Ca -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.90 1cbm h ALA 53 Cb 0.90 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.69 1cbm h ALA 53 CO 0.06 -0.30 -0.23 0.28 0.00 0.00 0.00 179.25 179.06 1cbm h VAL 54 N 0.24 0.52 0.00 0.00 2.07 -0.11 -1.65 116.25 117.33 1cbm h VAL 54 Ca 0.12 -0.08 -0.06 0.00 0.82 0.00 0.00 66.70 67.50 1cbm h VAL 54 Cb 0.07 0.56 -0.01 0.00 -1.52 0.00 0.00 31.29 30.39 1cbm h VAL 54 CO -0.11 0.01 -0.27 0.24 0.02 0.00 0.00 177.57 177.47 1cbm h MET 55 N -0.70 0.00 -0.11 1.57 2.07 -0.70 -3.06 114.93 114.00 1cbm h MET 55 Ca -0.07 0.00 -0.06 0.00 -2.07 0.00 0.00 59.70 57.50 1cbm h MET 55 Cb 0.52 0.00 -0.00 0.00 -1.87 0.00 0.00 31.60 30.25 1cbm h MET 55 CO 0.11 0.27 -0.16 0.78 1.07 0.00 0.00 176.91 178.98 1cbm h GLY 56 N 1.15 0.33 -6.67 8.32 0.00 -0.87 -3.47 103.07 101.86 1cbm h GLY 56 Ca -0.00 -0.37 -0.77 0.00 0.00 0.00 0.00 47.33 46.19 1cbm h GLY 56 CO 0.03 0.33 0.99 -2.01 0.00 0.00 0.00 176.54 175.89 1cbm n ASN 57 N -4.56 1.87 0.20 0.19 2.85 -0.63 -4.88 115.26 110.28 1cbm n ASN 57 Ca -0.07 0.95 0.14 0.00 -0.11 0.00 0.00 54.58 55.49 1cbm n ASN 57 Cb 0.38 -1.07 0.42 0.00 1.24 0.00 0.00 39.78 40.75 1cbm n ASN 57 CO 0.00 0.00 0.00 1.55 -2.11 0.00 0.00 177.26 176.70 1cbm h PRO 58 N 7.71 0.00 -0.20 1.20 0.13 -1.90 -2.26 132.00 136.68 1cbm h PRO 58 Ca -0.38 0.00 -0.05 0.00 -0.87 0.00 0.00 66.00 64.70 1cbm h PRO 58 Cb 1.34 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.47 1cbm h PRO 58 CO 0.99 0.00 -0.08 0.87 -0.23 0.00 0.00 178.00 179.55 1cbm h LYS 59 N 0.00 0.41 -0.03 0.86 1.57 -1.90 0.17 116.57 117.66 1cbm h LYS 59 Ca 0.00 -0.17 0.01 0.00 -1.87 0.00 0.00 60.65 58.61 1cbm h LYS 59 Cb 0.71 -0.02 -0.01 0.00 0.08 0.00 0.00 32.23 33.00 1cbm h LYS 59 CO 0.00 0.69 -0.01 0.28 -0.57 0.00 0.00 179.45 179.84 1cbm h VAL 60 N 0.12 0.95 -0.68 0.50 2.07 -1.84 0.77 116.25 118.14 1cbm h VAL 60 Ca 0.05 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.60 1cbm h VAL 60 Cb 0.56 0.95 -0.04 0.00 -1.52 0.00 0.00 31.29 31.24 1cbm h VAL 60 CO 0.03 0.00 0.42 0.11 0.02 0.00 0.00 177.57 178.15 1cbm h LYS 61 N -0.01 0.80 -0.27 1.57 1.57 -1.37 0.14 116.57 119.00 1cbm h LYS 61 Ca 0.02 -0.05 -0.17 0.00 -1.87 0.00 0.00 60.65 58.57 1cbm h LYS 61 Cb 0.04 -0.18 0.00 0.00 0.08 0.00 0.00 32.23 32.17 1cbm h LYS 61 CO -0.04 0.53 -0.51 0.00 -0.57 0.00 0.00 179.45 178.86 1cbm h ALA 62 N 1.30 0.42 -0.61 3.86 0.00 -0.26 -2.86 119.26 121.10 1cbm h ALA 62 Ca 0.27 -0.50 -0.07 0.00 0.00 0.00 0.00 54.91 54.62 1cbm h ALA 62 Cb 0.03 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 17.72 1cbm h ALA 62 CO -0.11 0.61 0.12 1.25 0.00 0.00 0.00 179.25 181.12 1cbm h HIS 63 N 0.58 1.02 -0.81 0.00 -0.00 -0.68 -2.56 115.15 112.69 1cbm h HIS 63 Ca 0.01 -0.12 0.09 0.00 -0.00 0.00 0.00 60.37 60.35 1cbm h HIS 63 Cb 1.12 -0.29 -0.07 0.00 -0.00 0.00 0.00 27.41 28.17 1cbm h HIS 63 CO 0.08 0.86 0.46 0.78 -0.00 0.00 0.00 177.93 180.11 1cbm h GLY 64 N 1.03 1.25 1.14 5.26 0.00 -0.63 0.27 103.07 111.39 1cbm h GLY 64 Ca 0.19 -0.31 -0.06 0.00 0.00 0.00 0.00 47.33 47.14 1cbm h GLY 64 CO 0.01 0.14 0.16 1.70 0.00 0.00 0.00 176.54 178.54 1cbm h LYS 65 N 0.79 1.06 -0.51 4.80 3.64 -1.24 -2.22 116.57 122.89 1cbm h LYS 65 Ca 0.39 -0.25 -0.05 0.00 -1.27 0.00 0.00 60.65 59.47 1cbm h LYS 65 Cb 0.34 -0.14 -0.02 0.00 -0.41 0.00 0.00 32.23 32.00 1cbm h LYS 65 CO -0.24 0.94 0.13 0.87 -2.27 0.00 0.00 179.45 178.88 1cbm h LYS 66 N 1.01 0.81 -0.76 1.90 1.57 -0.91 -1.03 116.57 119.16 1cbm h LYS 66 Ca 0.21 -0.19 0.02 0.00 -1.87 0.00 0.00 60.65 58.82 1cbm h LYS 66 Cb 0.36 -0.11 -0.04 0.00 0.08 0.00 0.00 32.23 32.52 1cbm h LYS 66 CO 0.00 0.78 0.50 0.28 -0.57 0.00 0.00 179.45 180.43 1cbm h VAL 67 N 0.70 1.16 -0.10 0.50 2.07 -0.59 -1.63 116.25 118.36 1cbm h VAL 67 Ca 0.16 -0.34 -0.11 0.00 0.82 0.00 0.00 66.70 67.23 1cbm h VAL 67 Cb 0.33 0.08 -0.01 0.00 -1.52 0.00 0.00 31.29 30.16 1cbm h VAL 67 CO 0.00 0.18 -0.43 -0.07 0.02 0.00 0.00 177.57 177.27 1cbm h LEU 68 N 1.00 0.23 -0.72 2.57 3.38 -1.25 -1.58 115.31 118.94 1cbm h LEU 68 Ca 0.29 -0.10 -0.03 0.00 0.09 0.00 0.00 57.88 58.13 1cbm h LEU 68 Cb -0.06 -0.06 -0.03 0.00 0.09 0.00 0.00 40.66 40.59 1cbm h LEU 68 CO -0.08 0.63 0.34 1.23 0.09 0.00 0.00 178.44 180.65 1cbm h GLY 69 N 1.25 1.12 1.46 0.83 0.00 -0.47 0.94 103.07 108.20 1cbm h GLY 69 Ca 0.01 -0.56 -0.11 0.00 0.00 0.00 0.00 47.33 46.68 1cbm h GLY 69 CO 0.07 0.53 -0.25 0.00 0.00 0.00 0.00 176.54 176.88 1cbm h ALA 70 N 1.17 0.97 -0.22 3.60 0.00 -0.75 -2.49 119.26 121.54 1cbm h ALA 70 Ca 0.25 -0.37 0.04 0.00 0.00 0.00 0.00 54.91 54.84 1cbm h ALA 70 Cb 0.13 -0.13 -0.04 0.00 0.00 0.00 0.00 17.79 17.74 1cbm h ALA 70 CO -0.03 0.60 -0.06 0.35 0.00 0.00 0.00 179.25 180.11 1cbm h PHE 71 N 0.54 -0.12 -0.63 0.00 3.04 -0.63 0.89 116.94 120.03 1cbm h PHE 71 Ca 0.08 0.02 0.09 0.00 3.98 0.00 0.00 57.97 62.13 1cbm h PHE 71 Cb 0.72 0.09 -0.07 0.00 2.56 0.00 0.00 35.95 39.25 1cbm h PHE 71 CO 0.03 -0.10 0.28 0.77 -2.02 0.00 0.00 178.31 177.27 1cbm h SER 72 N -0.00 0.33 -0.12 0.41 0.02 -0.62 0.59 113.55 114.16 1cbm h SER 72 Ca 0.11 0.06 0.00 0.00 -0.84 0.00 0.00 61.79 61.12 1cbm h SER 72 Cb 0.16 0.02 -0.01 0.00 0.14 0.00 0.00 62.40 62.71 1cbm h SER 72 CO -0.23 0.20 0.08 -0.78 -1.14 0.00 0.00 176.83 174.96 1cbm h ASP 73 N 0.49 0.13 -0.48 3.07 1.82 -1.11 -0.82 116.42 119.53 1cbm h ASP 73 Ca 0.31 -0.00 0.08 0.00 -0.39 0.00 0.00 57.03 57.03 1cbm h ASP 73 Cb 0.34 -0.03 -0.07 0.00 0.68 0.00 0.00 39.33 40.25 1cbm h ASP 73 CO -0.27 0.10 0.08 1.23 -1.61 0.00 0.00 179.24 178.77 1cbm h GLY 74 N 0.16 0.57 1.93 -0.78 0.00 0.43 -0.47 103.07 104.91 1cbm h GLY 74 Ca 0.04 -0.01 0.01 0.00 0.00 0.00 0.00 47.33 47.37 1cbm h GLY 74 CO -0.01 -0.07 0.03 -2.00 0.00 0.00 0.00 176.54 174.48 1cbm h LEU 75 N 0.21 0.00 -0.17 3.11 5.85 0.12 -1.15 115.31 123.29 1cbm h LEU 75 Ca 0.24 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.96 1cbm h LEU 75 Cb 0.33 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.36 1cbm h LEU 75 CO -0.33 0.00 0.00 0.00 -0.34 0.00 0.00 178.44 177.77 1cbm h ALA 76 N 1.97 1.00 -1.27 1.25 0.00 0.28 -3.36 119.26 119.14 1cbm h ALA 76 Ca 0.01 0.00 -0.48 0.00 0.00 0.00 0.00 54.91 54.44 1cbm h ALA 76 Cb 0.07 0.00 -0.41 0.00 0.00 0.00 0.00 17.79 17.45 1cbm h ALA 76 CO -0.00 0.00 -0.96 0.72 0.00 0.00 0.00 179.25 179.01 1cbm n HIS 77 N -2.72 2.32 0.09 0.00 8.25 -0.44 -4.86 115.22 117.85 1cbm n HIS 77 Ca 0.04 -2.97 0.01 0.00 -0.26 0.00 0.00 57.72 54.55 1cbm n HIS 77 Cb 0.45 -0.23 0.05 0.00 1.12 0.00 0.00 29.99 31.39 1cbm n HIS 77 CO 0.00 0.00 0.00 1.28 0.64 0.00 0.00 176.34 178.26 1cbm n LEU 78 N -0.27 0.00 0.05 2.41 4.77 -1.17 0.49 117.00 123.27 1cbm n LEU 78 Ca 0.24 0.48 -0.12 0.00 -0.03 0.00 0.00 56.01 56.58 1cbm n LEU 78 Cb 0.74 -0.48 -0.14 0.00 -2.33 0.00 0.00 43.42 41.21 1cbm n LEU 78 CO 0.30 -0.44 -0.23 -2.24 -1.33 0.00 0.00 177.39 173.45 1cbm h ASP 79 N 0.00 0.21 -2.05 -1.43 2.03 -1.89 -3.32 116.42 109.97 1cbm h ASP 79 Ca 0.00 -0.28 -0.52 0.00 -0.73 0.00 0.00 57.03 55.50 1cbm h ASP 79 Cb 0.04 -0.07 -0.40 0.00 -0.83 0.00 0.00 39.33 38.07 1cbm h ASP 79 CO 0.00 1.24 -1.08 -3.20 -1.03 0.00 0.00 179.24 175.17 1cbm n ASN 80 N -3.35 1.30 -0.22 4.15 5.15 0.18 -4.93 115.26 117.54 1cbm n ASN 80 Ca -0.12 -3.05 -0.09 0.00 -0.60 0.00 0.00 54.58 50.73 1cbm n ASN 80 Cb 1.02 -0.62 0.03 0.00 -0.53 0.00 0.00 39.78 39.67 1cbm n ASN 80 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 1cbm h LEU 81 N 3.28 0.99 -0.13 1.20 3.38 -1.73 -0.03 115.31 122.27 1cbm h LEU 81 Ca 0.10 -0.27 0.02 0.00 0.09 0.00 0.00 57.88 57.82 1cbm h LEU 81 Cb 0.87 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 41.34 1cbm h LEU 81 CO 0.55 1.01 0.01 0.50 0.09 0.00 0.00 178.44 180.60 1cbm h LYS 82 N 0.93 0.05 -0.33 1.13 1.63 -1.90 0.25 116.57 118.33 1cbm h LYS 82 Ca 0.18 -0.00 -0.10 0.00 -0.85 0.00 0.00 60.65 59.88 1cbm h LYS 82 Cb 0.46 -0.01 -0.01 0.00 -0.60 0.00 0.00 32.23 32.07 1cbm h LYS 82 CO 0.02 0.04 -0.20 0.78 -3.45 0.00 0.00 179.45 176.63 1cbm h GLY 83 N 0.06 0.77 0.32 5.01 0.00 -1.96 -1.80 103.07 105.47 1cbm h GLY 83 Ca 0.06 -0.73 0.13 0.00 0.00 0.00 0.00 47.33 46.79 1cbm h GLY 83 CO -0.09 0.66 0.41 -0.84 0.00 0.00 0.00 176.54 176.67 1cbm h THR 84 N 0.48 0.77 -0.39 4.70 2.02 -0.65 -2.71 112.91 117.13 1cbm h THR 84 Ca 0.07 -0.21 0.00 0.00 0.77 0.00 0.00 66.41 67.03 1cbm h THR 84 Cb 0.75 0.10 0.00 0.00 -1.74 0.00 0.00 68.15 67.26 1cbm h THR 84 CO 0.06 0.11 0.00 0.49 0.37 0.00 0.00 175.52 176.55 1cbm n PHE 85 N -4.86 0.50 -0.19 3.16 3.72 0.05 -4.68 117.46 115.16 1cbm n PHE 85 Ca 0.15 -0.25 -0.06 0.00 -0.05 0.00 0.00 57.45 57.24 1cbm n PHE 85 Cb 0.37 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 38.91 1cbm n PHE 85 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1cbm h ALA 86 N 4.40 -0.08 -0.66 4.37 0.00 -0.99 0.25 119.26 126.54 1cbm h ALA 86 Ca 0.00 0.15 -0.08 0.00 0.00 0.00 0.00 54.91 54.98 1cbm h ALA 86 Cb 0.89 0.78 -0.03 0.00 0.00 0.00 0.00 17.79 19.43 1cbm h ALA 86 CO 0.00 -0.69 0.09 1.79 0.00 0.00 0.00 179.25 180.44 1cbm h THR 87 N -0.18 1.27 0.00 0.00 1.35 -1.83 -1.84 112.91 111.68 1cbm h THR 87 Ca 0.22 -1.07 -0.07 0.00 -0.55 0.00 0.00 66.41 64.94 1cbm h THR 87 Cb 0.55 0.66 -0.01 0.00 -1.73 0.00 0.00 68.15 67.62 1cbm h THR 87 CO -0.66 0.40 -0.32 -0.07 -0.25 0.00 0.00 175.52 174.62 1cbm h LEU 88 N 1.04 0.00 -0.15 3.87 3.38 -1.66 -0.88 115.31 120.91 1cbm h LEU 88 Ca 0.20 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 58.13 1cbm h LEU 88 Cb 0.47 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.22 1cbm h LEU 88 CO 0.02 0.32 -0.06 -1.28 0.09 0.00 0.00 178.44 177.53 1cbm h SER 89 N 0.00 0.31 -0.46 -0.43 0.87 0.00 0.27 113.55 114.11 1cbm h SER 89 Ca -0.00 -0.40 0.04 0.00 -1.23 0.00 0.00 61.79 60.20 1cbm h SER 89 Cb 0.63 -0.09 -0.04 0.00 -0.44 0.00 0.00 62.40 62.47 1cbm h SER 89 CO 0.04 0.64 0.23 -0.33 -0.53 0.00 0.00 176.83 176.88 1cbm h GLU 90 N -0.02 0.44 0.43 2.24 5.08 -1.13 0.19 114.58 121.81 1cbm h GLU 90 Ca 0.03 -0.03 -0.02 0.00 -1.00 0.00 0.00 59.36 58.35 1cbm h GLU 90 Cb 0.51 -0.10 0.00 0.00 0.50 0.00 0.00 28.75 29.67 1cbm h GLU 90 CO 0.02 0.29 -0.21 1.25 -1.00 0.00 0.00 179.01 179.37 1cbm h LEU 91 N 0.45 -0.49 -0.82 1.33 5.85 -1.08 -1.33 115.31 119.22 1cbm h LEU 91 Ca 0.20 -0.01 -0.11 0.00 0.84 0.00 0.00 57.88 58.79 1cbm h LEU 91 Cb 0.11 0.13 -0.01 0.00 0.37 0.00 0.00 40.66 41.25 1cbm h LEU 91 CO -0.14 -0.30 -0.30 0.45 -0.34 0.00 0.00 178.44 177.80 1cbm h HIS 92 N -0.63 0.61 0.00 1.25 3.86 -0.66 0.32 115.15 119.90 1cbm h HIS 92 Ca -0.06 -0.15 0.00 0.00 -1.16 0.00 0.00 60.37 59.01 1cbm h HIS 92 Cb 0.47 -0.14 0.00 0.00 1.06 0.00 0.00 27.41 28.80 1cbm h HIS 92 CO -0.03 0.78 -0.16 0.00 0.86 0.00 0.00 177.93 179.38 1cbm h ASP 94 N -0.50 1.01 0.00 0.00 3.32 -1.37 -2.74 116.42 116.13 1cbm h ASP 94 Ca 0.00 -0.38 -0.10 0.00 0.02 0.00 0.00 57.03 56.57 1cbm h ASP 94 Cb 0.16 -0.28 -0.02 0.00 0.22 0.00 0.00 39.33 39.41 1cbm h ASP 94 CO 0.00 1.17 -0.88 1.17 -1.72 0.00 0.00 179.24 178.98 1cbm n LYS 95 N -4.11 0.50 0.06 3.56 4.81 -1.03 -4.59 118.16 117.35 1cbm n LYS 95 Ca 0.00 0.53 -0.06 0.00 -0.87 0.00 0.00 58.31 57.91 1cbm n LYS 95 Cb 0.45 -1.70 -0.10 0.00 0.02 0.00 0.00 35.03 33.70 1cbm n LYS 95 CO 0.00 0.00 0.00 -0.07 1.17 0.00 0.00 177.40 178.50 1cbm h LEU 96 N -1.00 0.00 -1.54 3.14 3.38 -1.00 -3.48 115.31 114.81 1cbm h LEU 96 Ca -0.16 0.00 -0.30 0.00 0.09 0.00 0.00 57.88 57.51 1cbm h LEU 96 Cb 0.86 0.00 0.15 0.00 0.09 0.00 0.00 40.66 41.76 1cbm h LEU 96 CO -0.09 0.93 -0.67 1.41 0.09 0.00 0.00 178.44 180.10 1cbm n HIS 97 N -3.27 -2.05 -2.84 1.13 8.25 0.48 -4.97 115.22 111.95 1cbm n HIS 97 Ca -0.03 0.85 -0.41 0.00 -0.26 0.00 0.00 57.72 57.87 1cbm n HIS 97 Cb 0.93 -4.71 -0.05 0.00 1.12 0.00 0.00 29.99 27.28 1cbm n HIS 97 CO 0.00 0.00 0.00 0.54 0.64 0.00 0.00 176.34 177.52 1cbm s VAL 98 N -3.31 4.58 0.27 1.59 0.11 0.53 -4.99 120.40 119.17 1cbm s VAL 98 Ca 0.10 1.88 -0.30 0.00 -2.93 0.00 0.00 61.98 60.72 1cbm s VAL 98 Cb -0.04 -4.23 -0.11 0.00 -1.53 0.00 0.00 36.38 30.46 1cbm s VAL 98 CO 0.65 0.35 1.63 -0.62 -3.33 0.00 0.00 175.10 173.77 1cbm s ASP 99 N -0.08 6.37 0.48 3.54 -1.08 -1.26 -4.76 116.67 119.88 1cbm s ASP 99 Ca 0.43 2.93 0.17 0.00 -0.52 0.00 0.00 52.55 55.56 1cbm s ASP 99 Cb -0.22 -2.63 1.18 0.00 -1.46 0.00 0.00 42.92 39.80 1cbm s ASP 99 CO 0.27 -0.93 2.03 -0.65 0.52 0.00 0.00 175.17 176.41 1cbm h PRO 100 N 5.38 0.20 -0.25 4.34 0.11 -1.98 -1.10 132.00 138.70 1cbm h PRO 100 Ca -0.46 -0.01 0.01 0.00 0.11 0.00 0.00 66.00 65.65 1cbm h PRO 100 Cb 1.21 -0.04 -0.01 0.00 0.11 0.00 0.00 31.00 32.27 1cbm h PRO 100 CO 0.84 0.13 0.17 1.49 -0.21 0.00 0.00 178.00 180.42 1cbm h GLU 101 N 0.20 0.31 -0.13 1.05 4.57 -1.99 -2.15 114.58 116.44 1cbm h GLU 101 Ca 0.20 -0.02 -0.06 0.00 -1.18 0.00 0.00 59.36 58.30 1cbm h GLU 101 Cb 0.52 -0.07 -0.01 0.00 -0.16 0.00 0.00 28.75 29.03 1cbm h GLU 101 CO -0.03 0.20 -0.20 -0.91 -1.18 0.00 0.00 179.01 176.89 1cbm h ASN 102 N 0.32 0.21 -0.42 1.04 2.35 -1.57 -0.07 115.58 117.44 1cbm h ASN 102 Ca 0.09 -0.05 -0.07 0.00 -0.55 0.00 0.00 56.30 55.72 1cbm h ASN 102 Cb -0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 38.32 38.29 1cbm h ASN 102 CO -0.02 0.42 0.01 -0.26 -1.65 0.00 0.00 177.43 175.94 1cbm h PHE 103 N 0.20 0.86 -0.36 1.19 0.04 -1.48 -1.07 116.94 116.32 1cbm h PHE 103 Ca 0.04 -0.12 -0.07 0.00 2.80 0.00 0.00 57.97 60.62 1cbm h PHE 103 Cb 0.48 -0.24 -0.01 0.00 2.20 0.00 0.00 35.95 38.38 1cbm h PHE 103 CO 0.01 0.79 -0.05 0.00 -0.60 0.00 0.00 178.31 178.46 1cbm h ARG 104 N 0.76 0.66 -0.81 1.51 3.08 -1.15 -2.41 114.38 116.02 1cbm h ARG 104 Ca 0.15 -0.23 -0.01 0.00 0.07 0.00 0.00 59.98 59.95 1cbm h ARG 104 Cb 0.44 -0.05 -0.04 0.00 0.08 0.00 0.00 29.97 30.40 1cbm h ARG 104 CO 0.02 0.80 0.47 -0.07 -1.07 0.00 0.00 179.97 180.12 1cbm h LEU 105 N 0.46 1.00 -0.41 3.04 3.38 -0.75 0.22 115.31 122.24 1cbm h LEU 105 Ca 0.10 -0.08 -0.02 0.00 0.09 0.00 0.00 57.88 57.96 1cbm h LEU 105 Cb 0.53 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 41.01 1cbm h LEU 105 CO 0.03 0.79 0.17 0.25 0.09 0.00 0.00 178.44 179.77 1cbm h LEU 106 N 1.12 0.56 -0.20 1.67 5.85 -1.19 -1.42 115.31 121.70 1cbm h LEU 106 Ca 0.29 -0.16 0.06 0.00 0.84 0.00 0.00 57.88 58.90 1cbm h LEU 106 Cb -0.00 -0.14 -0.06 0.00 0.37 0.00 0.00 40.66 40.82 1cbm h LEU 106 CO -0.05 0.57 -0.20 1.23 -0.34 0.00 0.00 178.44 179.65 1cbm h GLY 107 N 0.52 -0.10 0.81 3.75 0.00 -1.08 0.04 103.07 107.01 1cbm h GLY 107 Ca 0.14 0.24 0.03 0.00 0.00 0.00 0.00 47.33 47.74 1cbm h GLY 107 CO -0.01 -0.18 0.24 3.43 0.00 0.00 0.00 176.54 180.02 1cbm h ASN 108 N -0.21 0.37 -0.69 0.19 2.35 -0.76 -1.96 115.58 114.87 1cbm h ASN 108 Ca 0.12 0.02 0.07 0.00 -0.55 0.00 0.00 56.30 55.97 1cbm h ASN 108 Cb 0.40 -0.06 -0.06 0.00 0.05 0.00 0.00 38.32 38.65 1cbm h ASN 108 CO -0.33 0.26 0.37 0.58 -1.65 0.00 0.00 177.43 176.66 1cbm h VAL 109 N 0.49 0.91 -0.75 2.81 2.07 -0.83 -1.95 116.25 119.00 1cbm h VAL 109 Ca 0.19 -0.23 0.03 0.00 0.82 0.00 0.00 66.70 67.52 1cbm h VAL 109 Cb 0.07 0.20 -0.05 0.00 -1.52 0.00 0.00 31.29 29.99 1cbm h VAL 109 CO -0.12 0.12 0.47 0.25 0.02 0.00 0.00 177.57 178.32 1cbm h LEU 110 N 0.66 0.78 -0.57 2.57 5.85 -0.73 -0.36 115.31 123.50 1cbm h LEU 110 Ca 0.32 -0.00 -0.03 0.00 0.84 0.00 0.00 57.88 59.01 1cbm h LEU 110 Cb 0.27 -0.17 -0.03 0.00 0.37 0.00 0.00 40.66 41.10 1cbm h LEU 110 CO -0.22 0.54 0.23 0.58 -0.34 0.00 0.00 178.44 179.23 1cbm h VAL 111 N 0.92 1.22 -0.56 1.05 2.07 -0.95 -0.35 116.25 119.66 1cbm h VAL 111 Ca 0.30 -0.69 -0.04 0.00 0.82 0.00 0.00 66.70 67.09 1cbm h VAL 111 Cb 0.02 0.61 -0.03 0.00 -1.52 0.00 0.00 31.29 30.37 1cbm h VAL 111 CO -0.11 0.27 0.20 0.00 0.02 0.00 0.00 177.57 177.94 1cbm h VAL 113 N 0.80 1.26 -0.27 0.00 2.07 -0.66 -2.36 116.25 117.09 1cbm h VAL 113 Ca 0.19 -1.16 -0.16 0.00 0.82 0.00 0.00 66.70 66.40 1cbm h VAL 113 Cb 0.20 0.89 -0.01 0.00 -1.52 0.00 0.00 31.29 30.85 1cbm h VAL 113 CO -0.01 0.41 -0.46 -0.07 0.02 0.00 0.00 177.57 177.46 1cbm h LEU 114 N 0.87 0.78 -0.40 2.57 3.38 -0.70 0.20 115.31 122.01 1cbm h LEU 114 Ca 0.15 -0.38 0.05 0.00 0.09 0.00 0.00 57.88 57.79 1cbm h LEU 114 Cb 0.57 -0.22 -0.05 0.00 0.09 0.00 0.00 40.66 41.05 1cbm h LEU 114 CO 0.03 1.12 0.13 0.00 0.09 0.00 0.00 178.44 179.81 1cbm h ALA 115 N 0.91 0.46 -0.38 1.53 0.00 -1.35 0.30 119.26 120.72 1cbm h ALA 115 Ca 0.03 0.06 -0.03 0.00 0.00 0.00 0.00 54.91 54.97 1cbm h ALA 115 Cb 1.02 0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.83 1cbm h ALA 115 CO 0.10 -0.27 0.12 1.25 0.00 0.00 0.00 179.25 180.45 1cbm h HIS 116 N 0.28 0.55 -0.20 0.00 -0.00 -1.15 -0.61 115.15 114.03 1cbm h HIS 116 Ca 0.19 -0.03 0.00 0.00 -0.00 0.00 0.00 60.37 60.53 1cbm h HIS 116 Cb 0.19 -0.17 0.00 0.00 -0.00 0.00 0.00 27.41 27.42 1cbm h HIS 116 CO -0.16 0.47 0.00 1.58 -0.00 0.00 0.00 177.93 179.81 1cbm n HIS 117 N -4.35 0.24 -0.31 5.26 -0.00 0.69 -4.43 115.22 112.32 1cbm n HIS 117 Ca 0.02 -0.15 0.00 0.00 -0.00 0.00 0.00 57.72 57.60 1cbm n HIS 117 Cb 0.17 -0.00 0.00 0.00 -0.00 0.00 0.00 29.99 30.16 1cbm n HIS 117 CO 0.00 0.00 0.00 1.19 -0.00 0.00 0.00 176.34 177.53 1cbm n PHE 118 N 1.15 0.00 0.00 1.57 3.72 0.96 -5.01 117.46 119.85 1cbm n PHE 118 Ca 0.14 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.54 1cbm n PHE 118 Cb 0.51 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 39.05 1cbm n PHE 118 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1cbm n GLY 119 N 0.16 1.94 0.41 1.37 0.00 -0.25 -0.84 105.19 107.98 1cbm n GLY 119 Ca 0.00 0.36 0.23 0.00 0.00 0.00 0.00 46.02 46.61 1cbm n GLY 119 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1cbm h LYS 120 N 0.00 0.37 0.00 1.61 1.63 -1.98 -1.43 116.57 116.77 1cbm h LYS 120 Ca 0.00 -0.02 0.00 0.00 -0.85 0.00 0.00 60.65 59.78 1cbm h LYS 120 Cb 0.00 -0.08 0.00 0.00 -0.60 0.00 0.00 32.23 31.55 1cbm h LYS 120 CO 0.00 0.25 0.00 -1.91 -3.45 0.00 0.00 179.45 174.34 1cbm n GLU 121 N -4.62 0.31 -2.35 1.90 4.07 -0.02 -4.20 120.64 115.73 1cbm n GLU 121 Ca 0.25 0.04 -0.42 0.00 -0.06 0.00 0.00 57.16 56.97 1cbm n GLU 121 Cb 0.89 -1.50 0.00 0.00 -0.06 0.00 0.00 31.44 30.77 1cbm n GLU 121 CO 0.00 0.00 0.00 0.34 -0.06 0.00 0.00 177.13 177.41 1cbm n PHE 122 N -1.32 2.88 -1.78 4.31 7.35 -0.54 -4.91 117.46 123.45 1cbm n PHE 122 Ca 0.11 -2.77 -0.30 0.00 -0.76 0.00 0.00 57.45 53.73 1cbm n PHE 122 Cb 0.22 -1.91 0.06 0.00 0.35 0.00 0.00 39.48 38.20 1cbm n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1cbm s THR 123 N 0.20 3.46 0.20 -2.13 -4.23 -1.26 -4.77 115.64 107.11 1cbm s THR 123 Ca 0.39 0.47 -0.11 0.00 -1.18 0.00 0.00 61.69 61.27 1cbm s THR 123 Cb 0.10 -3.39 0.16 0.00 1.34 0.00 0.00 72.50 70.71 1cbm s THR 123 CO 0.01 -0.62 1.69 -0.65 -0.54 0.00 0.00 174.62 174.51 1cbm h PRO 124 N -0.76 0.20 -0.22 3.99 0.11 -1.96 0.38 132.00 133.74 1cbm h PRO 124 Ca -0.45 -0.01 -0.05 0.00 0.11 0.00 0.00 66.00 65.60 1cbm h PRO 124 Cb 1.25 -0.04 -0.01 0.00 0.11 0.00 0.00 31.00 32.30 1cbm h PRO 124 CO 0.62 0.13 -0.08 -1.35 -0.21 0.00 0.00 178.00 177.11 1cbm h PRO 125 N 0.20 0.34 -0.17 1.05 0.11 -1.98 0.10 132.00 131.66 1cbm h PRO 125 Ca 0.30 -0.07 -0.11 0.00 0.11 0.00 0.00 66.00 66.23 1cbm h PRO 125 Cb 0.45 -0.05 0.00 0.00 0.11 0.00 0.00 31.00 31.51 1cbm h PRO 125 CO -0.42 0.43 -0.31 0.28 -0.21 0.00 0.00 178.00 177.77 1cbm h VAL 126 N 0.32 1.35 -0.61 3.15 2.07 -1.16 -1.31 116.25 120.07 1cbm h VAL 126 Ca 0.07 -1.55 -0.02 0.00 0.82 0.00 0.00 66.70 66.02 1cbm h VAL 126 Cb 0.35 1.94 -0.03 0.00 -1.52 0.00 0.00 31.29 32.03 1cbm h VAL 126 CO 0.02 0.47 0.30 -0.61 0.02 0.00 0.00 177.57 177.77 1cbm h GLN 127 N 0.14 0.84 -0.71 1.57 4.15 0.08 0.78 115.11 121.97 1cbm h GLN 127 Ca 0.01 -0.10 -0.06 0.00 0.77 0.00 0.00 58.65 59.27 1cbm h GLN 127 Cb 0.90 -0.17 -0.03 0.00 0.21 0.00 0.00 27.48 28.40 1cbm h GLN 127 CO 0.07 0.64 0.20 0.00 -1.93 0.00 0.00 178.83 177.81 1cbm h ALA 128 N 1.49 0.94 -0.14 3.38 0.00 -0.63 0.72 119.26 125.02 1cbm h ALA 128 Ca 0.21 -0.24 -0.04 0.00 0.00 0.00 0.00 54.91 54.84 1cbm h ALA 128 Cb 0.07 -0.27 -0.00 0.00 0.00 0.00 0.00 17.79 17.58 1cbm h ALA 128 CO -0.03 0.64 -0.09 0.00 0.00 0.00 0.00 179.25 179.77 1cbm h ALA 129 N 1.10 0.20 -0.42 0.00 0.00 -0.67 -2.68 119.26 116.79 1cbm h ALA 129 Ca 0.23 -0.28 -0.04 0.00 0.00 0.00 0.00 54.91 54.81 1cbm h ALA 129 Cb 0.34 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.06 1cbm h ALA 129 CO -0.00 0.02 0.08 1.88 0.00 0.00 0.00 179.25 181.23 1cbm h TYR 130 N -0.04 0.65 -0.65 0.00 0.05 -0.69 -1.86 116.97 114.43 1cbm h TYR 130 Ca 0.03 -0.05 -0.00 0.00 0.05 0.00 0.00 58.73 58.75 1cbm h TYR 130 Cb 0.57 -0.19 -0.03 0.00 1.01 0.00 0.00 36.73 38.09 1cbm h TYR 130 CO 0.07 0.57 0.39 0.37 -1.05 0.00 0.00 178.16 178.51 1cbm h GLN 131 N 0.62 0.88 -0.77 4.88 5.75 -0.77 -1.11 115.11 124.58 1cbm h GLN 131 Ca 0.14 -0.08 -0.04 0.00 -0.15 0.00 0.00 58.65 58.52 1cbm h GLN 131 Cb 0.27 -0.18 -0.03 0.00 1.07 0.00 0.00 27.48 28.60 1cbm h GLN 131 CO 0.00 0.63 0.32 0.87 -2.65 0.00 0.00 178.83 178.00 1cbm h LYS 132 N 0.88 1.13 0.45 1.69 1.57 -1.13 -0.94 116.57 120.22 1cbm h LYS 132 Ca 0.23 -0.19 -0.02 0.00 -1.87 0.00 0.00 60.65 58.80 1cbm h LYS 132 Cb -0.03 -0.19 0.00 0.00 0.08 0.00 0.00 32.23 32.10 1cbm h LYS 132 CO -0.04 0.90 -0.21 0.28 -0.57 0.00 0.00 179.45 179.80 1cbm h VAL 133 N 1.11 0.54 -0.86 0.50 2.07 -0.90 -1.66 116.25 117.05 1cbm h VAL 133 Ca 0.26 -0.25 0.02 0.00 0.82 0.00 0.00 66.70 67.56 1cbm h VAL 133 Cb 0.18 0.66 -0.05 0.00 -1.52 0.00 0.00 31.29 30.56 1cbm h VAL 133 CO -0.02 0.04 0.57 -0.37 0.02 0.00 0.00 177.57 177.81 1cbm h VAL 134 N -0.75 1.18 -0.46 2.57 -1.51 -1.15 -0.83 116.25 115.30 1cbm h VAL 134 Ca -0.06 -0.38 -0.08 0.00 -1.23 0.00 0.00 66.70 64.94 1cbm h VAL 134 Cb 0.53 -0.04 -0.02 0.00 -2.13 0.00 0.00 31.29 29.64 1cbm h VAL 134 CO 0.10 0.20 -0.06 0.00 -1.23 0.00 0.00 177.57 176.59 1cbm h ALA 135 N 1.48 1.03 -0.32 5.19 0.00 -1.11 -1.30 119.26 124.23 1cbm h ALA 135 Ca 0.33 -0.29 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 1cbm h ALA 135 Cb -0.06 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.53 1cbm h ALA 135 CO -0.08 0.59 0.15 0.78 0.00 0.00 0.00 179.25 180.69 1cbm h GLY 136 N 0.98 0.50 0.94 0.00 0.00 -0.60 -0.56 103.07 104.32 1cbm h GLY 136 Ca 0.13 -0.25 -0.05 0.00 0.00 0.00 0.00 47.33 47.16 1cbm h GLY 136 CO 0.03 0.24 0.07 -2.08 0.00 0.00 0.00 176.54 174.80 1cbm h VAL 137 N 0.38 1.24 -0.42 4.60 2.07 -1.00 -1.48 116.25 121.64 1cbm h VAL 137 Ca 0.11 -0.85 0.00 0.00 0.82 0.00 0.00 66.70 66.78 1cbm h VAL 137 Cb 0.13 1.02 -0.02 0.00 -1.52 0.00 0.00 31.29 30.91 1cbm h VAL 137 CO -0.01 0.29 0.28 0.00 0.02 0.00 0.00 177.57 178.15 1cbm h ALA 138 N 0.93 0.53 -0.55 1.67 0.00 -1.11 0.99 119.26 121.73 1cbm h ALA 138 Ca 0.12 -0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.98 1cbm h ALA 138 Cb 0.36 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.95 1cbm h ALA 138 CO 0.01 -0.01 0.24 -0.97 0.00 0.00 0.00 179.25 178.52 1cbm h ASN 139 N 0.57 0.73 -0.35 0.00 -0.73 -1.01 -1.86 115.58 112.93 1cbm h ASN 139 Ca 0.15 -0.15 -0.07 0.00 1.87 0.00 0.00 56.30 58.10 1cbm h ASN 139 Cb -0.06 -0.19 -0.02 0.00 0.27 0.00 0.00 38.32 38.32 1cbm h ASN 139 CO -0.03 0.68 -0.03 0.00 -0.37 0.00 0.00 177.43 177.68 1cbm h ALA 140 N 1.08 1.12 -0.13 1.57 0.00 -0.92 -2.64 119.26 119.34 1cbm h ALA 140 Ca 0.19 -0.27 -0.08 0.00 0.00 0.00 0.00 54.91 54.75 1cbm h ALA 140 Cb 0.16 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.75 1cbm h ALA 140 CO -0.02 0.56 -0.28 -0.07 0.00 0.00 0.00 179.25 179.44 1cbm h LEU 141 N 0.69 0.24 -0.74 0.00 3.38 -0.63 -2.77 115.31 115.49 1cbm h LEU 141 Ca 0.13 -0.08 0.00 0.00 0.09 0.00 0.00 57.88 58.03 1cbm h LEU 141 Cb 0.46 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 41.15 1cbm h LEU 141 CO 0.02 0.53 0.00 0.00 0.09 0.00 0.00 178.44 179.08 1cbm n ALA 142 N -2.48 2.56 -0.31 1.53 0.00 -0.71 -4.42 120.51 116.68 1cbm n ALA 142 Ca -0.01 -0.39 0.10 0.00 0.00 0.00 0.00 53.44 53.14 1cbm n ALA 142 Cb 0.38 -1.18 0.27 0.00 0.00 0.00 0.00 19.45 18.92 1cbm n ALA 142 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1cbm h HIS 143 N 1.53 0.77 0.00 0.00 6.17 -1.20 0.24 115.15 122.66 1cbm h HIS 143 Ca 0.00 0.04 0.00 0.00 0.71 0.00 0.00 60.37 61.12 1cbm h HIS 143 Cb 0.33 -0.21 0.00 0.00 2.52 0.00 0.00 27.41 30.06 1cbm h HIS 143 CO 0.06 0.11 0.00 0.87 0.71 0.00 0.00 177.93 179.68 1cbm h LYS 144 N 0.57 0.00 0.00 5.26 1.79 -1.83 -1.18 116.57 121.17 1cbm h LYS 144 Ca 0.51 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.98 1cbm h LYS 144 Cb 0.83 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.48 1cbm h LYS 144 CO -0.42 0.00 -0.66 0.66 -1.08 0.00 0.00 179.45 177.95 1cbm n TYR 145 N -2.82 0.38 1.80 -1.35 4.01 0.85 -4.98 117.16 115.04 1cbm n TYR 145 Ca -0.03 0.11 0.15 0.00 -0.16 0.00 0.00 57.90 57.98 1cbm n TYR 145 Cb 0.06 -0.53 0.78 0.00 -0.31 0.00 0.00 39.34 39.34 1cbm n TYR 145 CO 0.00 0.00 0.00 0.72 -0.46 0.00 0.00 176.86 177.12