#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 3.28 -0.01 3.52 5.65 -1.26 -4.88 115.29 121.59 1cbm s HIS 2 Ca 0.00 -1.72 0.04 0.00 0.25 0.00 0.00 55.06 53.63 1cbm s HIS 2 Cb 0.00 -2.23 -0.03 0.00 -1.18 0.00 0.00 32.58 29.13 1cbm s HIS 2 CO 0.00 -0.78 -0.11 -0.51 -0.65 0.00 0.00 174.74 172.69 1cbm s LEU 3 N 1.31 2.93 0.59 8.88 1.43 -1.26 -5.11 118.68 127.45 1cbm s LEU 3 Ca -0.03 -0.21 -0.12 0.00 -1.03 0.00 0.00 54.13 52.74 1cbm s LEU 3 Cb -0.20 -1.67 -0.05 0.00 0.03 0.00 0.00 46.19 44.30 1cbm s LEU 3 CO 0.00 0.30 1.01 0.42 0.23 0.00 0.00 176.35 178.32 1cbm s THR 4 N -0.90 4.66 0.41 5.49 -4.23 -1.26 -4.75 115.64 115.07 1cbm s THR 4 Ca 0.15 0.96 0.08 0.00 -1.18 0.00 0.00 61.69 61.70 1cbm s THR 4 Cb -0.11 -3.83 0.28 0.00 1.34 0.00 0.00 72.50 70.18 1cbm s THR 4 CO 0.05 -1.01 2.04 1.55 -0.54 0.00 0.00 174.62 176.71 1cbm h PRO 5 N 0.05 0.53 -0.78 3.99 0.13 -2.00 0.99 132.00 134.91 1cbm h PRO 5 Ca -0.45 -0.03 -0.03 0.00 -0.87 0.00 0.00 66.00 64.62 1cbm h PRO 5 Cb 1.19 -0.12 -0.04 0.00 0.13 0.00 0.00 31.00 32.16 1cbm h PRO 5 CO 0.62 0.35 0.38 0.93 -0.23 0.00 0.00 178.00 180.05 1cbm h GLU 6 N 0.54 1.11 -0.03 0.86 3.07 -1.99 0.72 114.58 118.86 1cbm h GLU 6 Ca 0.18 -0.15 -0.04 0.00 -0.50 0.00 0.00 59.36 58.85 1cbm h GLU 6 Cb 0.06 -0.21 0.00 0.00 -0.84 0.00 0.00 28.75 27.77 1cbm h GLU 6 CO -0.04 0.85 -0.16 0.93 -1.40 0.00 0.00 179.01 179.19 1cbm h GLU 7 N 1.10 0.16 -0.85 2.33 5.08 -1.15 -2.10 114.58 119.15 1cbm h GLU 7 Ca 0.27 -0.13 0.06 0.00 -1.00 0.00 0.00 59.36 58.56 1cbm h GLU 7 Cb 0.10 0.03 -0.05 0.00 0.50 0.00 0.00 28.75 29.32 1cbm h GLU 7 CO -0.04 0.80 0.56 0.87 -1.00 0.00 0.00 179.01 180.20 1cbm h LYS 8 N -0.44 0.93 -0.19 2.33 1.57 0.15 -1.25 116.57 119.67 1cbm h LYS 8 Ca -0.01 -0.06 -0.01 0.00 -1.87 0.00 0.00 60.65 58.70 1cbm h LYS 8 Cb 0.83 -0.21 -0.01 0.00 0.08 0.00 0.00 32.23 32.92 1cbm h LYS 8 CO 0.03 0.62 0.08 0.77 -0.57 0.00 0.00 179.45 180.38 1cbm h SER 9 N 0.96 0.26 -0.33 0.86 0.02 0.56 -2.23 113.55 113.64 1cbm h SER 9 Ca 0.36 -0.15 -0.08 0.00 -0.84 0.00 0.00 61.79 61.09 1cbm h SER 9 Cb 0.20 -0.07 -0.02 0.00 0.14 0.00 0.00 62.40 62.65 1cbm h SER 9 CO -0.13 0.33 -0.06 0.00 -1.14 0.00 0.00 176.83 175.83 1cbm h ALA 10 N 0.93 1.08 0.13 3.77 0.00 -1.03 0.59 119.26 124.74 1cbm h ALA 10 Ca 0.06 -0.29 -0.01 0.00 0.00 0.00 0.00 54.91 54.68 1cbm h ALA 10 Cb 0.15 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 17.77 1cbm h ALA 10 CO -0.01 0.57 -0.06 -0.39 0.00 0.00 0.00 179.25 179.36 1cbm h VAL 11 N 0.68 1.04 -0.55 0.00 -1.51 -1.12 -2.61 116.25 112.18 1cbm h VAL 11 Ca 0.12 -0.92 -0.01 0.00 -1.23 0.00 0.00 66.70 64.66 1cbm h VAL 11 Cb 0.51 1.59 -0.03 0.00 -2.13 0.00 0.00 31.29 31.24 1cbm h VAL 11 CO 0.03 0.21 0.32 0.71 -1.23 0.00 0.00 177.57 177.61 1cbm h THR 12 N -0.63 1.16 -0.39 7.19 1.35 -1.38 0.29 112.91 120.49 1cbm h THR 12 Ca -0.02 -0.38 -0.06 0.00 -0.55 0.00 0.00 66.41 65.41 1cbm h THR 12 Cb 0.48 0.40 -0.02 0.00 -1.73 0.00 0.00 68.15 67.29 1cbm h THR 12 CO 0.03 0.17 -0.01 0.00 -0.25 0.00 0.00 175.52 175.46 1cbm h ALA 13 N 1.60 1.25 -0.17 6.62 0.00 -0.86 0.04 119.26 127.74 1cbm h ALA 13 Ca 0.20 -0.23 -0.17 0.00 0.00 0.00 0.00 54.91 54.71 1cbm h ALA 13 Cb -0.01 -0.17 0.01 0.00 0.00 0.00 0.00 17.79 17.62 1cbm h ALA 13 CO -0.04 0.50 -0.55 1.25 0.00 0.00 0.00 179.25 180.42 1cbm h LEU 14 N 0.59 0.78 0.03 0.00 5.85 -0.97 -3.26 115.31 118.33 1cbm h LEU 14 Ca 0.12 -0.59 0.01 0.00 0.84 0.00 0.00 57.88 58.26 1cbm h LEU 14 Cb 0.39 -0.23 -0.02 0.00 0.37 0.00 0.00 40.66 41.18 1cbm h LEU 14 CO 0.02 1.24 -0.09 -0.25 -0.34 0.00 0.00 178.44 179.02 1cbm h TRP 15 N 0.36 -0.22 -0.46 1.25 2.91 -0.63 -1.48 115.95 117.68 1cbm h TRP 15 Ca -0.02 0.01 0.13 0.00 1.13 0.00 0.00 58.89 60.14 1cbm h TRP 15 Cb 1.17 0.10 -0.02 0.00 -0.51 0.00 0.00 29.16 29.90 1cbm h TRP 15 CO 0.09 -0.14 0.69 0.78 -1.03 0.00 0.00 178.44 178.84 1cbm h GLY 16 N -0.17 0.00 -2.37 2.65 0.00 -1.03 0.53 103.07 102.68 1cbm h GLY 16 Ca 0.02 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.35 1cbm h GLY 16 CO -0.07 0.00 0.00 0.28 0.00 0.00 0.00 176.54 176.75 1cbm n LYS 17 N -3.30 2.60 -2.73 4.80 5.02 -0.56 -4.96 118.16 119.03 1cbm n LYS 17 Ca 0.09 -2.42 -0.41 0.00 -2.02 0.00 0.00 58.31 53.54 1cbm n LYS 17 Cb 0.86 -1.51 -0.04 0.00 -0.02 0.00 0.00 35.03 34.33 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 -1.20 4.70 -1.11 -0.18 1.01 0.19 -4.95 120.40 118.86 1cbm s VAL 18 Ca 0.42 2.04 -0.22 0.00 0.00 0.00 0.00 61.98 64.22 1cbm s VAL 18 Cb 0.23 -4.31 0.04 0.00 0.00 0.00 0.00 36.38 32.33 1cbm s VAL 18 CO 0.31 0.24 1.63 0.21 0.00 0.00 0.00 175.10 177.49 1cbm s ASN 19 N 0.52 6.35 0.37 3.32 2.47 -1.26 -4.82 114.94 121.88 1cbm s ASN 19 Ca 0.49 -1.70 0.13 0.00 0.42 0.00 0.00 52.86 52.21 1cbm s ASN 19 Cb -0.22 -2.57 0.96 0.00 -1.45 0.00 0.00 41.25 37.96 1cbm s ASN 19 CO 0.28 -1.66 1.80 -0.37 -3.72 0.00 0.00 177.10 173.44 1cbm h VAL 20 N 6.42 0.65 0.00 -5.21 -1.51 -1.94 0.29 116.25 114.94 1cbm h VAL 20 Ca 0.27 -0.19 0.00 0.00 -1.23 0.00 0.00 66.70 65.55 1cbm h VAL 20 Cb 0.96 0.06 0.00 0.00 -2.13 0.00 0.00 31.29 30.18 1cbm h VAL 20 CO 1.40 0.10 0.00 0.47 -1.23 0.00 0.00 177.57 178.31 1cbm n ASP 21 N -4.64 0.63 -0.02 4.19 9.92 -1.26 -3.87 116.55 121.50 1cbm n ASP 21 Ca 0.22 0.62 -0.03 0.00 -0.53 0.00 0.00 54.79 55.07 1cbm n ASP 21 Cb 0.70 -0.76 -0.01 0.00 -0.64 0.00 0.00 41.12 40.40 1cbm n ASP 21 CO 0.00 0.00 0.00 -1.84 0.13 0.00 0.00 177.20 175.49 1cbm n GLU 22 N -2.15 0.08 -0.25 -1.24 0.28 -0.04 -4.73 120.64 112.58 1cbm n GLU 22 Ca 0.04 0.02 0.01 0.00 -0.16 0.00 0.00 57.16 57.07 1cbm n GLU 22 Cb 0.30 -0.96 0.14 0.00 1.43 0.00 0.00 31.44 32.34 1cbm n GLU 22 CO 0.00 0.00 0.00 0.28 -0.16 0.00 0.00 177.13 177.25 1cbm h VAL 23 N -0.03 0.89 -0.34 3.84 2.07 -0.66 -1.81 116.25 120.21 1cbm h VAL 23 Ca -0.07 -0.23 0.04 0.00 0.82 0.00 0.00 66.70 67.26 1cbm h VAL 23 Cb 1.10 0.16 -0.04 0.00 -1.52 0.00 0.00 31.29 30.99 1cbm h VAL 23 CO -0.02 0.12 0.10 1.23 0.02 0.00 0.00 177.57 179.02 1cbm h GLY 24 N 0.67 0.42 1.38 2.17 0.00 -1.76 -0.72 103.07 105.23 1cbm h GLY 24 Ca 0.35 -0.05 -0.10 0.00 0.00 0.00 0.00 47.33 47.53 1cbm h GLY 24 CO -0.24 0.01 -0.18 -1.33 0.00 0.00 0.00 176.54 174.79 1cbm h GLY 25 N 0.23 0.79 0.97 4.60 0.00 -1.64 -1.20 103.07 106.81 1cbm h GLY 25 Ca 0.16 -0.63 -0.12 0.00 0.00 0.00 0.00 47.33 46.73 1cbm h GLY 25 CO -0.18 0.58 -0.31 -2.09 0.00 0.00 0.00 176.54 174.54 1cbm h GLU 26 N 0.64 0.69 -0.12 4.80 4.81 -1.00 0.78 114.58 125.17 1cbm h GLU 26 Ca 0.10 -0.38 -0.02 0.00 -0.13 0.00 0.00 59.36 58.93 1cbm h GLU 26 Cb 0.67 0.02 -0.00 0.00 0.63 0.00 0.00 28.75 30.06 1cbm h GLU 26 CO 0.05 0.99 -0.01 0.00 -0.73 0.00 0.00 179.01 179.31 1cbm h ALA 27 N 0.69 0.17 -0.29 2.92 0.00 -1.07 -0.97 119.26 120.71 1cbm h ALA 27 Ca 0.04 -0.20 -0.02 0.00 0.00 0.00 0.00 54.91 54.73 1cbm h ALA 27 Cb 0.88 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.62 1cbm h ALA 27 CO 0.07 -0.13 0.10 1.25 0.00 0.00 0.00 179.25 180.55 1cbm h LEU 28 N -0.06 0.41 -0.60 0.00 5.85 -1.23 -0.50 115.31 119.18 1cbm h LEU 28 Ca 0.03 -0.19 0.01 0.00 0.84 0.00 0.00 57.88 58.57 1cbm h LEU 28 Cb 0.39 -0.11 -0.03 0.00 0.37 0.00 0.00 40.66 41.28 1cbm h LEU 28 CO 0.01 0.50 0.40 1.23 -0.34 0.00 0.00 178.44 180.23 1cbm h GLY 29 N 0.31 0.85 1.39 3.75 0.00 -0.87 -2.38 103.07 106.12 1cbm h GLY 29 Ca 0.09 -0.31 -0.11 0.00 0.00 0.00 0.00 47.33 47.00 1cbm h GLY 29 CO -0.00 0.31 -0.24 3.21 0.00 0.00 0.00 176.54 179.81 1cbm h ARG 30 N 0.81 0.70 -0.47 4.80 3.08 -0.99 -2.23 114.38 120.09 1cbm h ARG 30 Ca 0.22 -0.28 0.09 0.00 0.07 0.00 0.00 59.98 60.08 1cbm h ARG 30 Cb -0.09 -0.03 -0.07 0.00 0.08 0.00 0.00 29.97 29.86 1cbm h ARG 30 CO -0.05 0.88 0.03 1.25 -1.07 0.00 0.00 179.97 181.01 1cbm h LEU 31 N 0.61 -0.13 -1.41 3.04 5.85 -0.63 -0.61 115.31 122.03 1cbm h LEU 31 Ca 0.08 0.10 -0.06 0.00 0.84 0.00 0.00 57.88 58.85 1cbm h LEU 31 Cb 0.73 0.17 -0.01 0.00 0.37 0.00 0.00 40.66 41.92 1cbm h LEU 31 CO 0.06 -0.03 -0.21 -0.07 -0.34 0.00 0.00 178.44 177.85 1cbm h LEU 32 N 0.15 0.11 0.01 2.25 3.38 -0.95 -0.39 115.31 119.88 1cbm h LEU 32 Ca 0.24 -0.03 -0.04 0.00 0.09 0.00 0.00 57.88 58.14 1cbm h LEU 32 Cb 0.34 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.06 1cbm h LEU 32 CO -0.36 0.34 -0.18 0.58 0.09 0.00 0.00 178.44 178.91 1cbm h VAL 33 N 0.11 1.61 -0.05 1.22 2.07 -1.04 -3.33 116.25 116.84 1cbm h VAL 33 Ca 0.02 -2.03 -0.25 0.00 0.82 0.00 0.00 66.70 65.26 1cbm h VAL 33 Cb 0.44 2.94 0.02 0.00 -1.52 0.00 0.00 31.29 33.17 1cbm h VAL 33 CO 0.03 0.54 -0.96 0.58 0.02 0.00 0.00 177.57 177.79 1cbm h VAL 34 N -0.66 1.29 -3.10 2.57 2.07 -1.08 -3.38 116.25 113.96 1cbm h VAL 34 Ca -0.02 -2.18 -0.62 0.00 0.82 0.00 0.00 66.70 64.70 1cbm h VAL 34 Cb 0.99 2.26 -0.41 0.00 -1.52 0.00 0.00 31.29 32.60 1cbm h VAL 34 CO 0.03 0.68 -0.62 -0.31 0.02 0.00 0.00 177.57 177.37 1cbm s TYR 35 N -3.45 3.22 0.59 1.57 2.02 -0.16 -4.99 117.35 116.14 1cbm s TYR 35 Ca -0.10 -3.18 0.33 0.00 -0.37 0.00 0.00 57.07 53.75 1cbm s TYR 35 Cb 0.08 -2.57 1.91 0.00 -0.40 0.00 0.00 41.96 40.98 1cbm s TYR 35 CO 0.91 -0.63 2.26 -1.00 -1.57 0.00 0.00 175.55 175.53 1cbm h PRO 36 N 5.76 0.00 0.00 -1.71 0.13 -1.75 -1.76 132.00 132.67 1cbm h PRO 36 Ca 0.09 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.21 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 0.67 0.01 -0.06 0.11 -0.23 0.00 0.00 178.00 178.50 1cbm h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.93 -2.19 115.95 113.48 1cbm h TRP 37 Ca -0.00 0.00 -0.01 0.00 0.09 0.00 0.00 58.89 58.97 1cbm h TRP 37 Cb 0.04 0.00 -0.00 0.00 0.08 0.00 0.00 29.16 29.28 1cbm h TRP 37 CO 0.00 0.06 -0.05 1.79 0.09 0.00 0.00 178.44 180.33 1cbm h THR 38 N 0.00 0.22 -0.01 0.12 1.35 -1.64 -2.74 112.91 110.21 1cbm h THR 38 Ca -0.00 -0.44 0.00 0.00 -0.55 0.00 0.00 66.41 65.42 1cbm h THR 38 Cb 0.20 1.35 -0.00 0.00 -1.73 0.00 0.00 68.15 67.97 1cbm h THR 38 CO 0.01 0.05 0.03 1.56 -0.25 0.00 0.00 175.52 176.92 1cbm h GLN 39 N 0.00 0.00 -0.20 4.72 4.20 -1.60 -2.66 115.11 119.57 1cbm h GLN 39 Ca -0.00 0.00 0.06 0.00 0.06 0.00 0.00 58.65 58.77 1cbm h GLN 39 Cb 0.35 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.12 1cbm h GLN 39 CO 0.01 0.00 0.15 -0.09 -0.67 0.00 0.00 178.83 178.23 1cbm h ARG 40 N 0.00 0.00 0.00 1.46 2.43 -1.70 -0.74 114.38 115.83 1cbm h ARG 40 Ca 0.00 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 1cbm h ARG 40 Cb 0.06 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.61 1cbm h ARG 40 CO -0.00 0.00 0.00 0.74 -1.51 0.00 0.00 179.97 179.20 1cbm h PHE 41 N 0.00 0.00 0.00 2.20 0.04 -1.72 -3.35 116.94 114.11 1cbm h PHE 41 Ca 0.10 0.00 -0.01 0.00 2.80 0.00 0.00 57.97 60.86 1cbm h PHE 41 Cb 0.39 0.00 -0.02 0.00 2.20 0.00 0.00 35.95 38.52 1cbm h PHE 41 CO 0.00 0.00 -0.26 1.19 -0.60 0.00 0.00 178.31 178.64 1cbm n PHE 42 N -2.46 0.00 0.15 -0.55 3.72 -0.29 -4.76 117.46 113.26 1cbm n PHE 42 Ca 0.04 -1.03 0.13 0.00 -0.05 0.00 0.00 57.45 56.55 1cbm n PHE 42 Cb 0.41 -0.17 0.67 0.00 -0.94 0.00 0.00 39.48 39.44 1cbm n PHE 42 CO 0.00 0.00 0.00 0.93 -0.05 0.00 0.00 176.76 177.64 1cbm h GLU 43 N 0.37 0.00 0.00 -1.08 5.08 -1.67 -0.74 114.58 116.54 1cbm h GLU 43 Ca -0.01 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.35 1cbm h GLU 43 Cb 1.09 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.34 1cbm h GLU 43 CO 0.01 0.00 0.00 -1.13 -1.00 0.00 0.00 179.01 176.89 1cbm n SER 44 N -4.46 0.00 0.11 1.42 3.41 -1.26 -2.90 113.62 109.94 1cbm n SER 44 Ca 0.02 0.31 0.13 0.00 -0.26 0.00 0.00 58.87 59.07 1cbm n SER 44 Cb 0.30 -0.42 0.45 0.00 -0.26 0.00 0.00 64.21 64.28 1cbm n SER 44 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 1cbm n PHE 45 N -1.42 0.86 0.00 7.33 3.01 -0.28 -5.02 117.46 121.94 1cbm n PHE 45 Ca 0.07 0.29 0.00 0.00 1.01 0.00 0.00 57.45 58.81 1cbm n PHE 45 Cb 0.21 -0.97 0.00 0.00 -0.01 0.00 0.00 39.48 38.71 1cbm n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1cbm n GLY 46 N 0.71 0.33 3.64 1.37 0.00 -1.14 -4.77 105.19 105.32 1cbm n GLY 46 Ca 0.04 -1.83 -0.43 0.00 0.00 0.00 0.00 46.02 43.81 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 6.49 -0.09 1.61 2.15 -1.26 -4.85 116.67 116.72 1cbm s ASP 47 Ca 0.00 1.73 0.13 0.00 0.43 0.00 0.00 52.55 54.84 1cbm s ASP 47 Cb 0.00 -2.53 0.20 0.00 -0.30 0.00 0.00 42.92 40.29 1cbm s ASP 47 CO 0.00 -1.15 1.10 0.18 -0.17 0.00 0.00 175.17 175.13 1cbm n LEU 48 N 8.02 1.69 0.18 -1.34 4.77 -1.26 -4.25 117.00 124.81 1cbm n LEU 48 Ca 0.18 -2.47 -0.15 0.00 -0.03 0.00 0.00 56.01 53.54 1cbm n LEU 48 Cb 0.45 -0.30 -0.08 0.00 -2.33 0.00 0.00 43.42 41.16 1cbm n LEU 48 CO 0.63 0.57 0.75 0.77 -1.33 0.00 0.00 177.39 178.79 1cbm h SER 49 N 0.00 -0.33 -2.18 -1.43 4.64 -1.93 -3.43 113.55 108.88 1cbm h SER 49 Ca 0.00 -0.01 -0.48 0.00 -0.47 0.00 0.00 61.79 60.82 1cbm h SER 49 Cb 1.09 0.09 -0.03 0.00 -0.31 0.00 0.00 62.40 63.24 1cbm h SER 49 CO 0.00 -0.21 -0.48 0.42 -0.87 0.00 0.00 176.83 175.69 1cbm s THR 50 N -5.98 4.80 0.41 2.95 -4.23 -1.26 -5.00 115.64 107.32 1cbm s THR 50 Ca -0.15 -1.21 0.08 0.00 -1.18 0.00 0.00 61.69 59.23 1cbm s THR 50 Cb 0.05 -3.61 0.28 0.00 1.34 0.00 0.00 72.50 70.55 1cbm s THR 50 CO 0.64 -0.34 2.04 -0.65 -0.54 0.00 0.00 174.62 175.78 1cbm h PRO 51 N 1.33 0.54 -0.39 3.99 0.11 -1.99 0.11 132.00 135.71 1cbm h PRO 51 Ca -0.50 -0.03 -0.09 0.00 0.11 0.00 0.00 66.00 65.49 1cbm h PRO 51 Cb 1.24 -0.12 -0.01 0.00 0.11 0.00 0.00 31.00 32.21 1cbm h PRO 51 CO 0.61 0.36 -0.11 -0.44 -0.21 0.00 0.00 178.00 178.20 1cbm h ASP 52 N 0.55 0.76 -0.18 -2.05 3.32 -1.96 0.16 116.42 117.02 1cbm h ASP 52 Ca 0.18 -0.37 -0.01 0.00 0.02 0.00 0.00 57.03 56.85 1cbm h ASP 52 Cb 0.03 -0.21 -0.01 0.00 0.22 0.00 0.00 39.33 39.36 1cbm h ASP 52 CO -0.04 0.96 0.09 0.00 -1.72 0.00 0.00 179.24 178.52 1cbm h ALA 53 N 0.83 0.24 0.23 3.45 0.00 -1.63 0.06 119.26 122.44 1cbm h ALA 53 Ca 0.10 -0.08 -0.01 0.00 0.00 0.00 0.00 54.91 54.91 1cbm h ALA 53 Cb 0.63 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.35 1cbm h ALA 53 CO 0.04 -0.20 -0.12 0.28 0.00 0.00 0.00 179.25 179.25 1cbm h VAL 54 N 0.16 0.76 -0.09 0.00 2.07 -0.56 -1.85 116.25 116.74 1cbm h VAL 54 Ca 0.06 0.00 -0.05 0.00 0.82 0.00 0.00 66.70 67.54 1cbm h VAL 54 Cb 0.13 0.76 -0.01 0.00 -1.52 0.00 0.00 31.29 30.64 1cbm h VAL 54 CO -0.01 0.00 -0.16 0.24 0.02 0.00 0.00 177.57 177.66 1cbm h MET 55 N -0.32 0.14 0.00 1.57 2.86 -0.66 -2.74 114.93 115.77 1cbm h MET 55 Ca -0.03 -0.03 0.00 0.00 -2.06 0.00 0.00 59.70 57.58 1cbm h MET 55 Cb 0.25 -0.02 0.00 0.00 0.06 0.00 0.00 31.60 31.89 1cbm h MET 55 CO 0.05 0.31 -0.18 0.78 1.06 0.00 0.00 176.91 178.92 1cbm h GLY 56 N 0.70 0.00 -6.02 8.32 0.00 -0.83 -3.47 103.07 101.77 1cbm h GLY 56 Ca 0.03 0.00 -0.56 0.00 0.00 0.00 0.00 47.33 46.80 1cbm h GLY 56 CO 0.02 0.00 1.29 0.21 0.00 0.00 0.00 176.54 178.06 1cbm s ASN 57 N -4.93 6.12 0.47 0.19 3.84 -0.71 -4.87 114.94 115.05 1cbm s ASN 57 Ca 0.08 2.17 0.26 0.00 0.21 0.00 0.00 52.86 55.59 1cbm s ASN 57 Cb 0.11 -2.52 1.00 0.00 -0.55 0.00 0.00 41.25 39.28 1cbm s ASN 57 CO 0.65 -1.39 1.85 1.55 -2.79 0.00 0.00 177.10 176.98 1cbm h PRO 58 N 12.02 0.00 -0.28 0.43 0.13 -1.89 -0.29 132.00 142.12 1cbm h PRO 58 Ca -0.43 0.00 -0.18 0.00 -0.87 0.00 0.00 66.00 64.52 1cbm h PRO 58 Cb 1.22 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.35 1cbm h PRO 58 CO 0.96 0.16 -0.53 0.87 -0.23 0.00 0.00 178.00 179.23 1cbm h LYS 59 N 0.00 0.83 -0.55 0.86 1.79 -1.89 0.13 116.57 117.73 1cbm h LYS 59 Ca -0.00 -0.52 -0.01 0.00 -2.18 0.00 0.00 60.65 57.94 1cbm h LYS 59 Cb 0.71 0.06 -0.03 0.00 -1.58 0.00 0.00 32.23 31.39 1cbm h LYS 59 CO 0.02 1.15 0.30 0.28 -1.08 0.00 0.00 179.45 180.12 1cbm h VAL 60 N 0.64 1.19 -0.25 0.50 2.07 -1.67 -0.33 116.25 118.40 1cbm h VAL 60 Ca 0.02 -0.48 -0.03 0.00 0.82 0.00 0.00 66.70 67.03 1cbm h VAL 60 Cb 1.13 0.50 -0.01 0.00 -1.52 0.00 0.00 31.29 31.38 1cbm h VAL 60 CO 0.12 0.20 0.05 0.11 0.02 0.00 0.00 177.57 178.07 1cbm h LYS 61 N 0.74 0.41 -0.13 1.57 1.57 -0.96 0.18 116.57 119.96 1cbm h LYS 61 Ca 0.19 -0.10 0.01 0.00 -1.87 0.00 0.00 60.65 58.88 1cbm h LYS 61 Cb 0.06 -0.05 -0.01 0.00 0.08 0.00 0.00 32.23 32.30 1cbm h LYS 61 CO -0.03 0.52 0.04 0.00 -0.57 0.00 0.00 179.45 179.41 1cbm h ALA 62 N 0.87 0.14 -0.69 3.86 0.00 -0.54 -1.68 119.26 121.22 1cbm h ALA 62 Ca 0.08 0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.99 1cbm h ALA 62 Cb 0.30 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.06 1cbm h ALA 62 CO 0.00 -0.40 0.37 1.25 0.00 0.00 0.00 179.25 180.47 1cbm h HIS 63 N 0.11 0.96 -0.88 0.00 -0.00 -1.03 -2.64 115.15 111.66 1cbm h HIS 63 Ca 0.05 -0.03 0.11 0.00 -0.00 0.00 0.00 60.37 60.50 1cbm h HIS 63 Cb 0.03 -0.30 -0.08 0.00 -0.00 0.00 0.00 27.41 27.06 1cbm h HIS 63 CO -0.11 0.69 0.52 0.78 -0.00 0.00 0.00 177.93 179.81 1cbm h GLY 64 N 0.95 1.40 1.42 5.26 0.00 -0.21 0.12 103.07 112.02 1cbm h GLY 64 Ca 0.24 -0.35 -0.03 0.00 0.00 0.00 0.00 47.33 47.20 1cbm h GLY 64 CO -0.04 0.13 0.21 1.70 0.00 0.00 0.00 176.54 178.54 1cbm h LYS 65 N 0.85 0.75 -0.18 4.80 3.64 -0.96 -1.74 116.57 123.73 1cbm h LYS 65 Ca 0.43 -0.11 -0.14 0.00 -1.27 0.00 0.00 60.65 59.57 1cbm h LYS 65 Cb 0.42 -0.14 -0.01 0.00 -0.41 0.00 0.00 32.23 32.09 1cbm h LYS 65 CO -0.26 0.61 -0.47 0.87 -2.27 0.00 0.00 179.45 177.93 1cbm h LYS 66 N 0.74 0.46 -0.13 1.90 1.57 -0.65 -2.02 116.57 118.45 1cbm h LYS 66 Ca 0.18 -0.26 -0.01 0.00 -1.87 0.00 0.00 60.65 58.69 1cbm h LYS 66 Cb 0.14 0.02 -0.01 0.00 0.08 0.00 0.00 32.23 32.46 1cbm h LYS 66 CO -0.02 0.84 0.02 0.28 -0.57 0.00 0.00 179.45 180.01 1cbm h VAL 67 N 0.37 1.21 -0.18 0.50 2.07 -0.60 -2.87 116.25 116.76 1cbm h VAL 67 Ca 0.02 -0.67 -0.00 0.00 0.82 0.00 0.00 66.70 66.87 1cbm h VAL 67 Cb 0.97 1.41 -0.01 0.00 -1.52 0.00 0.00 31.29 32.15 1cbm h VAL 67 CO 0.09 0.20 0.10 0.25 0.02 0.00 0.00 177.57 178.23 1cbm h LEU 68 N -0.01 0.21 -0.59 2.57 5.85 -1.22 -1.67 115.31 120.45 1cbm h LEU 68 Ca 0.04 -0.01 -0.06 0.00 0.84 0.00 0.00 57.88 58.70 1cbm h LEU 68 Cb 0.28 -0.05 -0.02 0.00 0.37 0.00 0.00 40.66 41.24 1cbm h LEU 68 CO 0.00 0.16 0.15 1.23 -0.34 0.00 0.00 178.44 179.65 1cbm h GLY 69 N 0.28 1.01 1.67 3.75 0.00 -1.19 -0.19 103.07 108.41 1cbm h GLY 69 Ca 0.06 -0.63 -0.12 0.00 0.00 0.00 0.00 47.33 46.64 1cbm h GLY 69 CO -0.01 0.59 -0.42 0.00 0.00 0.00 0.00 176.54 176.70 1cbm h ALA 70 N 1.04 0.99 -0.24 3.60 0.00 -1.11 -2.17 119.26 121.37 1cbm h ALA 70 Ca 0.19 -0.43 -0.01 0.00 0.00 0.00 0.00 54.91 54.66 1cbm h ALA 70 Cb 0.34 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 1cbm h ALA 70 CO 0.00 0.62 0.12 0.35 0.00 0.00 0.00 179.25 180.34 1cbm h PHE 71 N 0.30 0.34 -0.67 0.00 3.04 -0.92 -0.64 116.94 118.39 1cbm h PHE 71 Ca 0.03 -0.01 0.04 0.00 3.98 0.00 0.00 57.97 62.00 1cbm h PHE 71 Cb 0.87 -0.11 -0.04 0.00 2.56 0.00 0.00 35.95 39.23 1cbm h PHE 71 CO 0.02 0.31 0.44 0.77 -2.02 0.00 0.00 178.31 177.84 1cbm h SER 72 N 0.27 0.67 -0.06 0.41 0.02 -0.75 -1.80 113.55 112.30 1cbm h SER 72 Ca 0.08 -0.01 -0.00 0.00 -0.84 0.00 0.00 61.79 61.03 1cbm h SER 72 Cb 0.09 -0.15 -0.00 0.00 0.14 0.00 0.00 62.40 62.48 1cbm h SER 72 CO -0.01 0.46 0.03 0.44 -1.14 0.00 0.00 176.83 176.61 1cbm h ASP 73 N 0.78 0.07 -0.11 3.07 5.19 -0.73 -2.63 116.42 122.05 1cbm h ASP 73 Ca 0.27 -0.07 -0.09 0.00 -0.62 0.00 0.00 57.03 56.52 1cbm h ASP 73 Cb 0.11 -0.02 -0.01 0.00 0.18 0.00 0.00 39.33 39.59 1cbm h ASP 73 CO -0.08 0.12 -0.21 1.23 -3.12 0.00 0.00 179.24 177.19 1cbm h GLY 74 N 0.01 0.56 1.84 2.75 0.00 -0.43 -2.30 103.07 105.50 1cbm h GLY 74 Ca 0.02 -0.44 0.02 0.00 0.00 0.00 0.00 47.33 46.93 1cbm h GLY 74 CO -0.00 0.40 0.06 -2.00 0.00 0.00 0.00 176.54 175.00 1cbm h LEU 75 N 0.47 0.00 0.00 3.11 5.85 -1.21 0.13 115.31 123.66 1cbm h LEU 75 Ca 0.07 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.79 1cbm h LEU 75 Cb 0.62 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.65 1cbm h LEU 75 CO 0.04 0.00 -0.26 0.00 -0.34 0.00 0.00 178.44 177.88 1cbm n ALA 76 N -2.49 2.91 -2.67 1.25 0.00 -0.88 -4.15 120.51 114.48 1cbm n ALA 76 Ca -0.01 -0.22 -0.08 0.00 0.00 0.00 0.00 53.44 53.12 1cbm n ALA 76 Cb 0.16 -1.29 0.03 0.00 0.00 0.00 0.00 19.45 18.35 1cbm n ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1cbm n HIS 77 N -1.57 1.14 0.03 0.00 8.25 0.38 -4.88 115.22 118.57 1cbm n HIS 77 Ca 0.06 -2.75 0.22 0.00 -0.26 0.00 0.00 57.72 54.99 1cbm n HIS 77 Cb 0.35 -0.36 0.73 0.00 1.12 0.00 0.00 29.99 31.83 1cbm n HIS 77 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 1cbm h LEU 78 N 2.97 0.00 -1.28 2.41 3.38 -1.47 0.37 115.31 121.70 1cbm h LEU 78 Ca -0.10 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.84 1cbm h LEU 78 Cb 1.19 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.91 1cbm h LEU 78 CO 0.48 0.00 0.22 -2.24 0.09 0.00 0.00 178.44 176.99 1cbm h ASP 79 N 0.00 0.65 -2.00 -0.43 3.04 -1.89 -3.37 116.42 112.40 1cbm h ASP 79 Ca 0.24 -0.07 -0.56 0.00 -3.24 0.00 0.00 57.03 53.41 1cbm h ASP 79 Cb 1.20 -0.17 -0.39 0.00 -1.04 0.00 0.00 39.33 38.94 1cbm h ASP 79 CO -0.00 0.57 -1.10 -3.20 -2.04 0.00 0.00 179.24 173.47 1cbm n ASN 80 N -4.36 0.28 0.03 4.15 4.05 0.13 -4.98 115.26 114.56 1cbm n ASN 80 Ca 0.04 -2.72 -0.08 0.00 0.45 0.00 0.00 54.58 52.27 1cbm n ASN 80 Cb 0.14 -0.64 0.07 0.00 1.23 0.00 0.00 39.78 40.59 1cbm n ASN 80 CO 0.00 0.00 0.00 -0.07 -3.05 0.00 0.00 177.26 174.14 1cbm h LEU 81 N 3.98 0.53 -0.55 1.20 3.38 -1.70 -2.28 115.31 119.86 1cbm h LEU 81 Ca 0.07 -0.29 0.07 0.00 0.09 0.00 0.00 57.88 57.83 1cbm h LEU 81 Cb 0.88 -0.15 -0.06 0.00 0.09 0.00 0.00 40.66 41.41 1cbm h LEU 81 CO 0.47 0.98 0.23 0.11 0.09 0.00 0.00 178.44 180.32 1cbm h LYS 82 N 0.36 0.41 -0.06 1.13 6.56 -1.91 0.15 116.57 123.21 1cbm h LYS 82 Ca 0.00 -0.02 -0.22 0.00 -1.06 0.00 0.00 60.65 59.35 1cbm h LYS 82 Cb 1.09 -0.09 0.01 0.00 -0.57 0.00 0.00 32.23 32.66 1cbm h LYS 82 CO 0.10 0.27 -0.85 0.78 -2.06 0.00 0.00 179.45 177.69 1cbm h GLY 83 N 0.43 0.63 1.00 3.86 0.00 -1.95 -0.79 103.07 106.25 1cbm h GLY 83 Ca 0.27 -0.97 0.01 0.00 0.00 0.00 0.00 47.33 46.63 1cbm h GLY 83 CO -0.24 0.86 0.47 -0.84 0.00 0.00 0.00 176.54 176.79 1cbm h THR 84 N 0.36 1.18 -0.25 4.70 2.02 -0.73 -3.03 112.91 117.16 1cbm h THR 84 Ca -0.07 -0.33 0.00 0.00 0.77 0.00 0.00 66.41 66.78 1cbm h THR 84 Cb 1.47 0.14 0.00 0.00 -1.74 0.00 0.00 68.15 68.02 1cbm h THR 84 CO 0.16 0.18 0.00 0.49 0.37 0.00 0.00 175.52 176.71 1cbm n PHE 85 N -4.59 0.32 -0.23 3.16 3.72 0.45 -4.60 117.46 115.69 1cbm n PHE 85 Ca 0.06 -0.16 0.03 0.00 -0.05 0.00 0.00 57.45 57.34 1cbm n PHE 85 Cb 0.02 0.00 0.15 0.00 -0.94 0.00 0.00 39.48 38.70 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 4.37 0.87 -0.33 4.37 0.00 -1.01 0.29 119.26 127.82 1cbm h ALA 86 Ca 0.00 0.13 -0.09 0.00 0.00 0.00 0.00 54.91 54.95 1cbm h ALA 86 Cb 0.79 0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.73 1cbm h ALA 86 CO 0.00 -0.28 -0.15 1.15 0.00 0.00 0.00 179.25 179.97 1cbm h THR 87 N 0.32 1.29 0.00 0.00 2.02 -1.83 -2.07 112.91 112.64 1cbm h THR 87 Ca 0.36 -1.25 -0.08 0.00 0.77 0.00 0.00 66.41 66.21 1cbm h THR 87 Cb 0.56 1.40 -0.01 0.00 -1.74 0.00 0.00 68.15 68.36 1cbm h THR 87 CO -0.42 0.41 -0.38 -0.07 0.37 0.00 0.00 175.52 175.43 1cbm h LEU 88 N 0.45 0.00 -0.22 2.58 3.38 -1.76 -2.37 115.31 117.38 1cbm h LEU 88 Ca 0.07 0.00 -0.07 0.00 0.09 0.00 0.00 57.88 57.98 1cbm h LEU 88 Cb 0.68 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.42 1cbm h LEU 88 CO 0.05 0.38 -0.12 -1.28 0.09 0.00 0.00 178.44 177.55 1cbm h SER 89 N 0.00 0.48 -0.60 -0.43 0.87 -0.72 -1.80 113.55 111.35 1cbm h SER 89 Ca -0.00 -0.42 -0.01 0.00 -1.23 0.00 0.00 61.79 60.12 1cbm h SER 89 Cb 0.79 -0.13 -0.03 0.00 -0.44 0.00 0.00 62.40 62.58 1cbm h SER 89 CO 0.05 0.80 0.34 -0.08 -0.53 0.00 0.00 176.83 177.41 1cbm h GLU 90 N 0.17 0.84 0.79 2.24 4.22 -1.13 -0.02 114.58 121.69 1cbm h GLU 90 Ca 0.05 -0.09 -0.04 0.00 0.08 0.00 0.00 59.36 59.36 1cbm h GLU 90 Cb 0.63 -0.17 0.01 0.00 0.50 0.00 0.00 28.75 29.72 1cbm h GLU 90 CO 0.04 0.63 -0.40 1.25 -2.18 0.00 0.00 179.01 178.35 1cbm h LEU 91 N 0.82 -0.96 -0.87 1.64 5.85 -1.43 0.18 115.31 120.54 1cbm h LEU 91 Ca 0.21 0.04 -0.07 0.00 0.84 0.00 0.00 57.88 58.91 1cbm h LEU 91 Cb 0.03 0.25 -0.03 0.00 0.37 0.00 0.00 40.66 41.29 1cbm h LEU 91 CO -0.04 -0.66 0.11 0.45 -0.34 0.00 0.00 178.44 177.96 1cbm h HIS 92 N -1.09 0.99 0.00 1.25 3.86 -1.21 0.81 115.15 119.76 1cbm h HIS 92 Ca -0.11 -0.12 0.00 0.00 -1.16 0.00 0.00 60.37 58.99 1cbm h HIS 92 Cb 0.84 -0.28 0.00 0.00 1.06 0.00 0.00 27.41 29.03 1cbm h HIS 92 CO -0.03 0.84 -0.20 0.00 0.86 0.00 0.00 177.93 179.39 1cbm h ASP 94 N -0.76 0.76 0.00 0.00 3.32 -0.76 -2.52 116.42 116.46 1cbm h ASP 94 Ca 0.00 -0.46 -0.19 0.00 0.02 0.00 0.00 57.03 56.40 1cbm h ASP 94 Cb 0.20 -0.21 -0.03 0.00 0.22 0.00 0.00 39.33 39.51 1cbm h ASP 94 CO 0.00 1.06 -1.06 0.11 -1.72 0.00 0.00 179.24 177.63 1cbm h LYS 95 N 0.48 0.00 0.00 3.56 1.57 -0.96 -3.41 116.57 117.80 1cbm h LYS 95 Ca 0.05 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.83 1cbm h LYS 95 Cb 0.83 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.14 1cbm h LYS 95 CO 0.07 0.93 -0.75 -0.07 -0.57 0.00 0.00 179.45 179.06 1cbm h LEU 96 N -1.00 0.00 -1.17 2.94 3.38 -0.94 -3.49 115.31 115.03 1cbm h LEU 96 Ca -0.29 -0.04 -0.43 0.00 0.09 0.00 0.00 57.88 57.21 1cbm h LEU 96 Cb 1.21 0.00 0.05 0.00 0.09 0.00 0.00 40.66 42.00 1cbm h LEU 96 CO -0.17 0.02 -0.75 1.41 0.09 0.00 0.00 178.44 179.03 1cbm n HIS 97 N -2.65 -2.37 -2.32 1.13 8.25 -0.64 -4.97 115.22 111.65 1cbm n HIS 97 Ca 0.01 0.93 -0.41 0.00 -0.26 0.00 0.00 57.72 57.99 1cbm n HIS 97 Cb 0.52 -4.44 -0.03 0.00 1.12 0.00 0.00 29.99 27.16 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 -3.39 3.45 0.27 1.59 0.11 -0.43 -4.97 120.40 117.03 1cbm s VAL 98 Ca 0.45 1.22 -0.30 0.00 -2.93 0.00 0.00 61.98 60.42 1cbm s VAL 98 Cb -0.22 -3.78 -0.10 0.00 -1.53 0.00 0.00 36.38 30.75 1cbm s VAL 98 CO 0.79 0.19 1.48 -0.62 -3.33 0.00 0.00 175.10 173.62 1cbm s ASP 99 N 0.17 6.56 0.41 3.54 -1.08 -1.26 -4.80 116.67 120.21 1cbm s ASP 99 Ca 0.54 2.77 0.13 0.00 -0.52 0.00 0.00 52.55 55.47 1cbm s ASP 99 Cb -0.34 -2.63 0.98 0.00 -1.46 0.00 0.00 42.92 39.47 1cbm s ASP 99 CO 0.37 -0.76 1.92 -0.65 0.52 0.00 0.00 175.17 176.57 1cbm h PRO 100 N 4.81 0.48 -0.08 4.34 0.11 -1.98 0.17 132.00 139.85 1cbm h PRO 100 Ca -0.47 -0.03 0.02 0.00 0.11 0.00 0.00 66.00 65.64 1cbm h PRO 100 Cb 1.22 -0.11 -0.00 0.00 0.11 0.00 0.00 31.00 32.22 1cbm h PRO 100 CO 0.77 0.32 0.06 1.49 -0.21 0.00 0.00 178.00 180.43 1cbm h GLU 101 N 0.50 0.00 -0.26 1.05 4.57 -1.99 -2.30 114.58 116.14 1cbm h GLU 101 Ca 0.37 0.00 -0.09 0.00 -1.18 0.00 0.00 59.36 58.46 1cbm h GLU 101 Cb 0.74 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.32 1cbm h GLU 101 CO -0.13 0.00 -0.22 -0.91 -1.18 0.00 0.00 179.01 176.57 1cbm h ASN 102 N 0.00 0.48 -0.64 1.04 2.35 -1.01 -1.41 115.58 116.39 1cbm h ASN 102 Ca 0.04 -0.15 -0.02 0.00 -0.55 0.00 0.00 56.30 55.62 1cbm h ASN 102 Cb 0.15 -0.13 -0.03 0.00 0.05 0.00 0.00 38.32 38.36 1cbm h ASN 102 CO -0.00 0.71 0.34 -0.26 -1.65 0.00 0.00 177.43 176.57 1cbm h PHE 103 N 0.44 0.89 -0.46 1.19 0.04 -1.50 -0.88 116.94 116.67 1cbm h PHE 103 Ca 0.07 -0.03 -0.03 0.00 2.80 0.00 0.00 57.97 60.78 1cbm h PHE 103 Cb 0.62 -0.28 -0.02 0.00 2.20 0.00 0.00 35.95 38.47 1cbm h PHE 103 CO 0.02 0.65 0.15 0.00 -0.60 0.00 0.00 178.31 178.53 1cbm h ARG 104 N 0.88 0.71 -0.72 1.51 3.08 -1.43 -2.37 114.38 116.04 1cbm h ARG 104 Ca 0.22 -0.15 -0.03 0.00 0.07 0.00 0.00 59.98 60.09 1cbm h ARG 104 Cb 0.06 -0.10 -0.03 0.00 0.08 0.00 0.00 29.97 29.97 1cbm h ARG 104 CO -0.03 0.67 0.32 -0.07 -1.07 0.00 0.00 179.97 179.79 1cbm h LEU 105 N 0.60 0.96 -0.90 3.04 3.38 -1.00 -1.00 115.31 120.41 1cbm h LEU 105 Ca 0.15 -0.15 -0.02 0.00 0.09 0.00 0.00 57.88 57.95 1cbm h LEU 105 Cb 0.25 -0.25 -0.04 0.00 0.09 0.00 0.00 40.66 40.71 1cbm h LEU 105 CO -0.01 0.85 0.49 0.25 0.09 0.00 0.00 178.44 180.11 1cbm h LEU 106 N 1.02 1.13 -0.11 1.67 5.85 -1.04 -1.45 115.31 122.37 1cbm h LEU 106 Ca 0.24 -0.10 0.04 0.00 0.84 0.00 0.00 57.88 58.91 1cbm h LEU 106 Cb 0.16 -0.29 -0.06 0.00 0.37 0.00 0.00 40.66 40.84 1cbm h LEU 106 CO -0.03 0.91 -0.25 1.23 -0.34 0.00 0.00 178.44 179.96 1cbm h GLY 107 N 1.26 -0.28 0.55 3.75 0.00 -0.95 -0.11 103.07 107.29 1cbm h GLY 107 Ca 0.32 0.30 0.05 0.00 0.00 0.00 0.00 47.33 47.99 1cbm h GLY 107 CO -0.05 -0.20 -0.01 3.43 0.00 0.00 0.00 176.54 179.71 1cbm h ASN 108 N -0.32 -0.13 -0.81 0.19 2.35 -0.89 -1.87 115.58 114.09 1cbm h ASN 108 Ca 0.10 0.06 -0.01 0.00 -0.55 0.00 0.00 56.30 55.90 1cbm h ASN 108 Cb 0.46 0.12 -0.04 0.00 0.05 0.00 0.00 38.32 38.91 1cbm h ASN 108 CO -0.30 -0.03 0.46 0.58 -1.65 0.00 0.00 177.43 176.49 1cbm h VAL 109 N 0.07 1.24 -0.50 2.81 2.07 -0.84 -2.03 116.25 119.06 1cbm h VAL 109 Ca 0.13 -0.56 0.05 0.00 0.82 0.00 0.00 66.70 67.13 1cbm h VAL 109 Cb 0.18 0.13 -0.04 0.00 -1.52 0.00 0.00 31.29 30.03 1cbm h VAL 109 CO -0.23 0.26 0.25 0.25 0.02 0.00 0.00 177.57 178.12 1cbm h LEU 110 N 1.13 0.35 -0.81 2.57 5.85 -0.47 0.33 115.31 124.25 1cbm h LEU 110 Ca 0.29 0.03 0.02 0.00 0.84 0.00 0.00 57.88 59.06 1cbm h LEU 110 Cb 0.00 -0.04 -0.04 0.00 0.37 0.00 0.00 40.66 40.95 1cbm h LEU 110 CO -0.05 0.24 0.53 0.58 -0.34 0.00 0.00 178.44 179.41 1cbm h VAL 111 N 0.49 1.17 -0.76 1.05 2.07 -1.07 -1.21 116.25 117.99 1cbm h VAL 111 Ca 0.22 -0.36 -0.02 0.00 0.82 0.00 0.00 66.70 67.36 1cbm h VAL 111 Cb 0.14 0.02 -0.04 0.00 -1.52 0.00 0.00 31.29 29.89 1cbm h VAL 111 CO -0.16 0.19 0.39 0.00 0.02 0.00 0.00 177.57 178.02 1cbm h VAL 113 N 1.06 1.22 -0.17 0.00 2.07 -0.29 -2.10 116.25 118.04 1cbm h VAL 113 Ca 0.26 -0.63 -0.02 0.00 0.82 0.00 0.00 66.70 67.13 1cbm h VAL 113 Cb 0.07 0.55 -0.01 0.00 -1.52 0.00 0.00 31.29 30.38 1cbm h VAL 113 CO -0.04 0.25 0.03 -0.07 0.02 0.00 0.00 177.57 177.76 1cbm h LEU 114 N 0.80 0.26 -0.47 2.57 3.38 -0.92 -1.48 115.31 119.45 1cbm h LEU 114 Ca 0.20 -0.25 0.08 0.00 0.09 0.00 0.00 57.88 58.00 1cbm h LEU 114 Cb 0.15 -0.07 -0.07 0.00 0.09 0.00 0.00 40.66 40.76 1cbm h LEU 114 CO -0.02 0.45 0.06 0.00 0.09 0.00 0.00 178.44 179.02 1cbm h ALA 115 N 0.82 0.50 -0.85 1.53 0.00 -1.07 0.27 119.26 120.46 1cbm h ALA 115 Ca 0.05 0.11 0.05 0.00 0.00 0.00 0.00 54.91 55.12 1cbm h ALA 115 Cb 0.30 0.17 -0.05 0.00 0.00 0.00 0.00 17.79 18.21 1cbm h ALA 115 CO 0.00 -0.34 0.56 1.25 0.00 0.00 0.00 179.25 180.72 1cbm h HIS 116 N 0.19 0.99 0.12 0.00 -0.00 -1.22 -1.91 115.15 113.30 1cbm h HIS 116 Ca 0.24 0.02 -0.35 0.00 -0.00 0.00 0.00 60.37 60.29 1cbm h HIS 116 Cb 0.33 -0.33 -0.02 0.00 -0.00 0.00 0.00 27.41 27.40 1cbm h HIS 116 CO -0.25 0.55 -1.87 0.45 -0.00 0.00 0.00 177.93 176.81 1cbm h HIS 117 N 1.00 0.45 -0.67 5.26 -0.00 -0.34 -3.40 115.15 117.44 1cbm h HIS 117 Ca 0.35 -0.32 0.00 0.00 -0.00 0.00 0.00 60.37 60.40 1cbm h HIS 117 Cb 0.12 -0.02 0.00 0.00 -0.00 0.00 0.00 27.41 27.51 1cbm h HIS 117 CO -0.00 1.74 0.00 1.19 -0.00 0.00 0.00 177.93 180.86 1cbm n PHE 118 N -3.63 1.02 0.00 2.45 3.72 0.87 -5.00 117.46 116.90 1cbm n PHE 118 Ca -0.31 -0.53 0.00 0.00 -0.05 0.00 0.00 57.45 56.56 1cbm n PHE 118 Cb 1.00 -0.05 0.00 0.00 -0.94 0.00 0.00 39.48 39.49 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 1.39 0.73 0.30 1.37 0.00 -0.72 0.11 105.19 108.36 1cbm n GLY 119 Ca 0.23 0.16 0.15 0.00 0.00 0.00 0.00 46.02 46.57 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 0.00 0.00 1.61 3.64 -1.94 0.11 116.57 119.99 1cbm h LYS 120 Ca 0.00 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 1cbm h LYS 120 Cb 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.82 1cbm h LYS 120 CO 0.00 0.00 0.00 0.93 -2.27 0.00 0.00 179.45 178.11 1cbm h GLU 121 N 0.00 0.00 -5.06 1.90 5.08 0.38 -3.35 114.58 113.53 1cbm h GLU 121 Ca 0.00 0.00 -0.70 0.00 -1.00 0.00 0.00 59.36 57.66 1cbm h GLU 121 Cb 0.00 0.00 -0.08 0.00 0.50 0.00 0.00 28.75 29.17 1cbm h GLU 121 CO -0.00 0.00 2.40 0.34 -1.00 0.00 0.00 179.01 180.75 1cbm n PHE 122 N -2.75 4.26 -1.73 4.33 7.35 0.40 -4.93 117.46 124.39 1cbm n PHE 122 Ca 0.03 -2.93 -0.30 0.00 -0.76 0.00 0.00 57.45 53.49 1cbm n PHE 122 Cb 0.41 -2.54 0.05 0.00 0.35 0.00 0.00 39.48 37.76 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 3.46 3.72 0.23 -2.13 -4.23 -1.26 -4.74 115.64 110.69 1cbm s THR 123 Ca 0.50 0.56 -0.07 0.00 -1.18 0.00 0.00 61.69 61.50 1cbm s THR 123 Cb 0.07 -3.44 0.21 0.00 1.34 0.00 0.00 72.50 70.68 1cbm s THR 123 CO 0.02 -0.73 1.69 -0.65 -0.54 0.00 0.00 174.62 174.41 1cbm h PRO 124 N -0.72 0.26 -0.04 3.99 0.11 -1.94 0.58 132.00 134.24 1cbm h PRO 124 Ca -0.45 -0.02 -0.12 0.00 0.11 0.00 0.00 66.00 65.53 1cbm h PRO 124 Cb 1.24 -0.06 -0.01 0.00 0.11 0.00 0.00 31.00 32.27 1cbm h PRO 124 CO 0.61 0.17 -0.52 -1.00 -0.21 0.00 0.00 178.00 177.05 1cbm h PRO 125 N 0.27 0.11 -0.25 1.05 0.14 -1.99 -0.98 132.00 130.35 1cbm h PRO 125 Ca 0.38 -0.06 -0.19 0.00 0.14 0.00 0.00 66.00 66.26 1cbm h PRO 125 Cb 0.61 0.00 0.00 0.00 0.14 0.00 0.00 31.00 31.75 1cbm h PRO 125 CO -0.47 0.60 -0.60 0.28 0.14 0.00 0.00 178.00 177.95 1cbm h VAL 126 N 0.09 1.28 -0.29 1.56 2.07 -1.21 -2.09 116.25 117.65 1cbm h VAL 126 Ca -0.00 -1.79 0.00 0.00 0.82 0.00 0.00 66.70 65.73 1cbm h VAL 126 Cb 0.95 1.72 -0.01 0.00 -1.52 0.00 0.00 31.29 32.42 1cbm h VAL 126 CO 0.07 0.58 0.19 -0.61 0.02 0.00 0.00 177.57 177.83 1cbm h GLN 127 N 0.62 0.39 -0.58 1.57 4.15 0.35 -1.62 115.11 119.99 1cbm h GLN 127 Ca -0.00 -0.02 0.09 0.00 0.77 0.00 0.00 58.65 59.49 1cbm h GLN 127 Cb 1.21 -0.09 -0.07 0.00 0.21 0.00 0.00 27.48 28.74 1cbm h GLN 127 CO 0.13 0.26 0.19 0.00 -1.93 0.00 0.00 178.83 177.48 1cbm h ALA 128 N 1.10 0.73 -0.08 3.38 0.00 -1.14 0.14 119.26 123.39 1cbm h ALA 128 Ca 0.11 0.09 -0.00 0.00 0.00 0.00 0.00 54.91 55.11 1cbm h ALA 128 Cb -0.04 0.08 -0.00 0.00 0.00 0.00 0.00 17.79 17.83 1cbm h ALA 128 CO -0.02 -0.23 0.04 0.00 0.00 0.00 0.00 179.25 179.04 1cbm h ALA 129 N 1.42 0.10 -0.39 0.00 0.00 -1.12 -2.49 119.26 116.78 1cbm h ALA 129 Ca 0.30 -0.05 -0.10 0.00 0.00 0.00 0.00 54.91 55.05 1cbm h ALA 129 Cb 0.38 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.12 1cbm h ALA 129 CO -0.32 -0.35 -0.16 1.88 0.00 0.00 0.00 179.25 180.30 1cbm h TYR 130 N 0.03 0.79 -0.36 0.00 0.05 -0.97 -2.24 116.97 114.28 1cbm h TYR 130 Ca 0.03 -0.15 0.04 0.00 0.05 0.00 0.00 58.73 58.70 1cbm h TYR 130 Cb 0.09 -0.20 -0.04 0.00 1.01 0.00 0.00 36.73 37.59 1cbm h TYR 130 CO -0.04 0.83 0.11 0.37 -1.05 0.00 0.00 178.16 178.38 1cbm h GLN 131 N 0.64 0.25 -0.23 4.88 5.75 -0.61 0.03 115.11 125.83 1cbm h GLN 131 Ca 0.10 -0.02 -0.02 0.00 -0.15 0.00 0.00 58.65 58.57 1cbm h GLN 131 Cb 0.63 -0.06 -0.01 0.00 1.07 0.00 0.00 27.48 29.11 1cbm h GLN 131 CO 0.04 0.17 0.07 0.87 -2.65 0.00 0.00 178.83 177.33 1cbm h LYS 132 N 0.26 0.32 0.03 1.69 1.57 -1.10 -1.58 116.57 117.77 1cbm h LYS 132 Ca 0.16 -0.04 -0.00 0.00 -1.87 0.00 0.00 60.65 58.90 1cbm h LYS 132 Cb 0.15 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 32.40 1cbm h LYS 132 CO -0.18 0.30 -0.01 0.28 -0.57 0.00 0.00 179.45 179.27 1cbm h VAL 133 N 0.33 1.40 -0.23 0.50 2.07 -0.78 -2.22 116.25 117.32 1cbm h VAL 133 Ca 0.08 -1.54 -0.04 0.00 0.82 0.00 0.00 66.70 66.02 1cbm h VAL 133 Cb 0.12 2.41 -0.01 0.00 -1.52 0.00 0.00 31.29 32.28 1cbm h VAL 133 CO -0.01 0.38 -0.03 -0.37 0.02 0.00 0.00 177.57 177.57 1cbm h VAL 134 N -0.74 1.16 -0.46 2.57 -1.51 -0.95 0.47 116.25 116.81 1cbm h VAL 134 Ca -0.00 -0.65 -0.12 0.00 -1.23 0.00 0.00 66.70 64.69 1cbm h VAL 134 Cb 0.66 1.03 -0.01 0.00 -2.13 0.00 0.00 31.29 30.83 1cbm h VAL 134 CO 0.01 0.22 -0.19 0.00 -1.23 0.00 0.00 177.57 176.37 1cbm h ALA 135 N 1.64 0.80 -0.28 5.19 0.00 -1.35 -0.38 119.26 124.88 1cbm h ALA 135 Ca 0.07 -0.37 -0.05 0.00 0.00 0.00 0.00 54.91 54.56 1cbm h ALA 135 Cb 0.28 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 1cbm h ALA 135 CO 0.01 0.65 -0.01 0.78 0.00 0.00 0.00 179.25 180.68 1cbm h GLY 136 N 0.93 0.55 1.13 0.00 0.00 -0.71 -1.65 103.07 103.32 1cbm h GLY 136 Ca 0.11 -0.41 -0.08 0.00 0.00 0.00 0.00 47.33 46.95 1cbm h GLY 136 CO 0.06 0.38 0.11 -2.08 0.00 0.00 0.00 176.54 175.00 1cbm h VAL 137 N 0.29 1.26 -0.76 4.60 2.07 -0.84 -1.47 116.25 121.40 1cbm h VAL 137 Ca 0.08 -1.02 -0.03 0.00 0.82 0.00 0.00 66.70 66.55 1cbm h VAL 137 Cb 0.45 0.65 -0.04 0.00 -1.52 0.00 0.00 31.29 30.83 1cbm h VAL 137 CO 0.02 0.38 0.37 0.00 0.02 0.00 0.00 177.57 178.36 1cbm h ALA 138 N 1.10 0.98 -0.22 1.67 0.00 -0.93 -0.33 119.26 121.54 1cbm h ALA 138 Ca 0.20 -0.15 -0.09 0.00 0.00 0.00 0.00 54.91 54.87 1cbm h ALA 138 Cb 0.43 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.90 1cbm h ALA 138 CO 0.01 0.54 -0.27 -0.97 0.00 0.00 0.00 179.25 178.57 1cbm h ASN 139 N 1.07 0.42 -0.33 0.00 -0.73 -1.07 -2.14 115.58 112.81 1cbm h ASN 139 Ca 0.26 -0.14 -0.17 0.00 1.87 0.00 0.00 56.30 58.12 1cbm h ASN 139 Cb 0.11 -0.12 -0.00 0.00 0.27 0.00 0.00 38.32 38.58 1cbm h ASN 139 CO -0.03 0.69 -0.44 0.00 -0.37 0.00 0.00 177.43 177.28 1cbm h ALA 140 N 1.34 0.49 -0.03 1.57 0.00 -0.91 -3.09 119.26 118.65 1cbm h ALA 140 Ca 0.05 -0.47 -0.06 0.00 0.00 0.00 0.00 54.91 54.43 1cbm h ALA 140 Cb 0.67 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.36 1cbm h ALA 140 CO 0.05 0.64 -0.28 -0.07 0.00 0.00 0.00 179.25 179.58 1cbm h LEU 141 N 0.67 0.04 -1.63 0.00 3.38 -0.85 -2.83 115.31 114.10 1cbm h LEU 141 Ca 0.04 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.00 1cbm h LEU 141 Cb 1.04 -0.01 0.00 0.00 0.09 0.00 0.00 40.66 41.78 1cbm h LEU 141 CO 0.10 0.33 0.00 0.00 0.09 0.00 0.00 178.44 178.96 1cbm n ALA 142 N -2.48 2.67 -0.19 1.53 0.00 -0.82 -4.46 120.51 116.75 1cbm n ALA 142 Ca -0.02 -0.73 0.05 0.00 0.00 0.00 0.00 53.44 52.73 1cbm n ALA 142 Cb 0.34 -1.00 0.32 0.00 0.00 0.00 0.00 19.45 19.11 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 2.09 0.82 0.00 0.00 6.17 -1.45 0.00 115.15 122.78 1cbm h HIS 143 Ca 0.00 0.02 -0.01 0.00 0.71 0.00 0.00 60.37 61.09 1cbm h HIS 143 Cb 0.72 -0.27 -0.00 0.00 2.52 0.00 0.00 27.41 30.37 1cbm h HIS 143 CO 0.34 0.46 -0.03 0.87 0.71 0.00 0.00 177.93 180.27 1cbm h LYS 144 N 0.83 0.00 0.00 5.26 1.79 -1.84 -1.80 116.57 120.81 1cbm h LYS 144 Ca 0.30 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.77 1cbm h LYS 144 Cb 0.14 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.79 1cbm h LYS 144 CO -0.09 0.03 -0.52 0.66 -1.08 0.00 0.00 179.45 178.45 1cbm n TYR 145 N -3.30 0.37 1.90 -1.35 4.01 -0.02 -5.00 117.16 113.76 1cbm n TYR 145 Ca -0.02 0.11 0.15 0.00 -0.16 0.00 0.00 57.90 57.98 1cbm n TYR 145 Cb 0.17 -0.54 0.90 0.00 -0.31 0.00 0.00 39.34 39.57 1cbm n TYR 145 CO 0.00 0.00 0.00 0.72 -0.46 0.00 0.00 176.86 177.12