#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 3.20 -0.08 3.52 5.65 -1.26 -4.94 115.29 121.38 1cbm s HIS 2 Ca 0.00 -1.87 0.05 0.00 0.25 0.00 0.00 55.06 53.49 1cbm s HIS 2 Cb 0.00 -2.05 -0.00 0.00 -1.18 0.00 0.00 32.58 29.34 1cbm s HIS 2 CO 0.00 -0.80 -0.24 -0.51 -0.65 0.00 0.00 174.74 172.54 1cbm s LEU 3 N 1.24 2.08 0.84 8.88 1.43 -1.26 -5.08 118.68 126.82 1cbm s LEU 3 Ca -0.04 -0.54 -0.11 0.00 -1.03 0.00 0.00 54.13 52.40 1cbm s LEU 3 Cb -0.19 -1.40 0.10 0.00 0.03 0.00 0.00 46.19 44.73 1cbm s LEU 3 CO -0.03 0.19 1.09 0.42 0.23 0.00 0.00 176.35 178.25 1cbm s THR 4 N 0.15 2.96 0.29 5.49 -4.23 -1.26 -4.79 115.64 114.26 1cbm s THR 4 Ca -0.13 0.31 0.00 0.00 -1.18 0.00 0.00 61.69 60.70 1cbm s THR 4 Cb -0.16 -2.82 0.13 0.00 1.34 0.00 0.00 72.50 70.99 1cbm s THR 4 CO 0.07 -0.41 1.81 -0.65 -0.54 0.00 0.00 174.62 174.90 1cbm h PRO 5 N -1.35 0.70 -0.14 3.99 0.11 -2.00 0.12 132.00 133.43 1cbm h PRO 5 Ca -0.47 -0.17 0.01 0.00 0.11 0.00 0.00 66.00 65.48 1cbm h PRO 5 Cb 1.26 -0.09 -0.01 0.00 0.11 0.00 0.00 31.00 32.27 1cbm h PRO 5 CO 0.54 0.70 0.05 1.49 -0.21 0.00 0.00 178.00 180.57 1cbm h GLU 6 N 0.66 0.12 -0.11 1.05 4.81 -2.00 -0.02 114.58 119.08 1cbm h GLU 6 Ca 0.14 -0.01 -0.01 0.00 -0.13 0.00 0.00 59.36 59.35 1cbm h GLU 6 Cb 0.39 -0.03 -0.01 0.00 0.63 0.00 0.00 28.75 29.74 1cbm h GLU 6 CO 0.01 0.08 0.05 0.93 -0.73 0.00 0.00 179.01 179.35 1cbm h GLU 7 N 0.12 0.17 -0.57 1.92 5.08 -1.74 -2.38 114.58 117.18 1cbm h GLU 7 Ca 0.06 -0.03 0.11 0.00 -1.00 0.00 0.00 59.36 58.51 1cbm h GLU 7 Cb 0.03 -0.03 -0.10 0.00 0.50 0.00 0.00 28.75 29.16 1cbm h GLU 7 CO -0.06 0.25 -0.01 -0.22 -1.00 0.00 0.00 179.01 177.98 1cbm h LYS 8 N 0.04 0.11 -0.36 2.33 3.64 -0.51 -0.36 116.57 121.46 1cbm h LYS 8 Ca 0.04 -0.01 -0.10 0.00 -1.27 0.00 0.00 60.65 59.31 1cbm h LYS 8 Cb 0.15 -0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 31.93 1cbm h LYS 8 CO -0.00 0.07 -0.21 0.66 -2.27 0.00 0.00 179.45 177.70 1cbm h SER 9 N 0.11 0.69 -0.05 4.20 4.64 -0.93 0.19 113.55 122.41 1cbm h SER 9 Ca 0.29 -0.24 -0.12 0.00 -0.47 0.00 0.00 61.79 61.25 1cbm h SER 9 Cb 0.46 -0.19 -0.01 0.00 -0.31 0.00 0.00 62.40 62.35 1cbm h SER 9 CO -0.49 0.89 -0.36 0.00 -0.87 0.00 0.00 176.83 176.01 1cbm h ALA 10 N 1.16 0.91 0.22 5.18 0.00 -0.84 -1.61 119.26 124.28 1cbm h ALA 10 Ca 0.09 -0.42 -0.01 0.00 0.00 0.00 0.00 54.91 54.57 1cbm h ALA 10 Cb 0.68 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.36 1cbm h ALA 10 CO 0.05 0.63 -0.11 0.28 0.00 0.00 0.00 179.25 180.10 1cbm h VAL 11 N 0.46 0.78 -0.41 0.00 2.07 -0.67 -2.46 116.25 116.02 1cbm h VAL 11 Ca 0.05 -0.90 -0.13 0.00 0.82 0.00 0.00 66.70 66.54 1cbm h VAL 11 Cb 0.84 1.24 -0.01 0.00 -1.52 0.00 0.00 31.29 31.84 1cbm h VAL 11 CO 0.07 0.17 -0.25 0.71 0.02 0.00 0.00 177.57 178.30 1cbm h THR 12 N -0.81 1.27 -0.45 2.57 1.35 -1.03 -1.63 112.91 114.19 1cbm h THR 12 Ca -0.03 -1.39 0.07 0.00 -0.55 0.00 0.00 66.41 64.52 1cbm h THR 12 Cb 0.51 1.22 -0.06 0.00 -1.73 0.00 0.00 68.15 68.09 1cbm h THR 12 CO 0.05 0.47 0.09 0.00 -0.25 0.00 0.00 175.52 175.88 1cbm h ALA 13 N 0.99 0.49 -0.21 6.62 0.00 -1.37 -2.24 119.26 123.55 1cbm h ALA 13 Ca 0.09 0.09 -0.16 0.00 0.00 0.00 0.00 54.91 54.93 1cbm h ALA 13 Cb 0.79 0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.69 1cbm h ALA 13 CO 0.06 -0.31 -0.53 -0.07 0.00 0.00 0.00 179.25 178.41 1cbm h LEU 14 N 0.23 0.66 -2.15 0.00 3.38 -1.19 -2.97 115.31 113.26 1cbm h LEU 14 Ca 0.22 -0.34 0.02 0.00 0.09 0.00 0.00 57.88 57.87 1cbm h LEU 14 Cb 0.28 -0.19 -0.00 0.00 0.09 0.00 0.00 40.66 40.84 1cbm h LEU 14 CO -0.29 1.06 0.05 -0.25 0.09 0.00 0.00 178.44 179.11 1cbm h TRP 15 N 0.46 0.00 0.00 1.13 2.91 -0.79 -0.88 115.95 118.79 1cbm h TRP 15 Ca 0.01 0.00 0.00 0.00 1.13 0.00 0.00 58.89 60.03 1cbm h TRP 15 Cb 1.07 0.00 0.00 0.00 -0.51 0.00 0.00 29.16 29.72 1cbm h TRP 15 CO 0.05 0.00 0.00 0.78 -1.03 0.00 0.00 178.44 178.24 1cbm h GLY 16 N 0.00 0.00 -1.90 2.65 0.00 -1.25 -2.59 103.07 99.98 1cbm h GLY 16 Ca 0.03 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.36 1cbm h GLY 16 CO -0.00 0.00 0.00 0.28 0.00 0.00 0.00 176.54 176.82 1cbm n LYS 17 N -2.84 2.19 -2.31 4.80 5.02 -0.34 -4.94 118.16 119.74 1cbm n LYS 17 Ca 0.01 -2.02 -0.42 0.00 -2.02 0.00 0.00 58.31 53.86 1cbm n LYS 17 Cb 0.26 -1.43 -0.03 0.00 -0.02 0.00 0.00 35.03 33.81 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 -1.42 3.57 -0.94 -0.18 1.01 -0.98 -4.92 120.40 116.54 1cbm s VAL 18 Ca 0.31 1.20 -0.24 0.00 0.00 0.00 0.00 61.98 63.25 1cbm s VAL 18 Cb 0.19 -3.77 -0.02 0.00 0.00 0.00 0.00 36.38 32.78 1cbm s VAL 18 CO 0.27 0.14 1.81 0.21 0.00 0.00 0.00 175.10 177.52 1cbm s ASN 19 N 0.69 5.52 0.28 3.32 3.84 -1.26 -4.86 114.94 122.47 1cbm s ASN 19 Ca 0.58 -0.91 -0.01 0.00 0.21 0.00 0.00 52.86 52.73 1cbm s ASN 19 Cb -0.34 -2.56 0.63 0.00 -0.55 0.00 0.00 41.25 38.44 1cbm s ASN 19 CO 0.33 -2.40 1.62 -0.37 -2.79 0.00 0.00 177.10 173.49 1cbm h VAL 20 N 7.12 0.22 0.00 -5.21 -1.51 -1.95 -0.46 116.25 114.46 1cbm h VAL 20 Ca 0.13 -0.03 0.00 0.00 -1.23 0.00 0.00 66.70 65.56 1cbm h VAL 20 Cb 1.01 0.11 0.00 0.00 -2.13 0.00 0.00 31.29 30.27 1cbm h VAL 20 CO 1.27 0.02 0.00 0.47 -1.23 0.00 0.00 177.57 178.10 1cbm n ASP 21 N -5.36 0.60 0.00 4.19 8.00 -1.26 -4.33 116.55 118.39 1cbm n ASP 21 Ca 0.19 0.61 0.00 0.00 0.71 0.00 0.00 54.79 56.30 1cbm n ASP 21 Cb 0.64 -0.75 0.00 0.00 -0.02 0.00 0.00 41.12 40.99 1cbm n ASP 21 CO 0.00 0.00 0.00 1.21 -0.39 0.00 0.00 177.20 178.02 1cbm n GLU 22 N -2.13 0.00 -0.29 -1.24 2.13 -0.25 -4.76 120.64 114.11 1cbm n GLU 22 Ca 0.04 0.00 0.17 0.00 0.66 0.00 0.00 57.16 58.02 1cbm n GLU 22 Cb 0.29 -0.63 0.44 0.00 0.27 0.00 0.00 31.44 31.81 1cbm n GLU 22 CO 0.00 0.00 0.00 0.28 -0.41 0.00 0.00 177.13 177.00 1cbm h VAL 23 N 0.00 0.70 -0.21 6.31 2.07 -1.58 -2.21 116.25 121.34 1cbm h VAL 23 Ca 0.00 -0.19 -0.00 0.00 0.82 0.00 0.00 66.70 67.33 1cbm h VAL 23 Cb 1.00 0.09 -0.01 0.00 -1.52 0.00 0.00 31.29 30.85 1cbm h VAL 23 CO 0.00 0.10 0.12 1.23 0.02 0.00 0.00 177.57 179.04 1cbm h GLY 24 N 0.55 0.30 1.38 2.17 0.00 -1.77 -0.85 103.07 104.86 1cbm h GLY 24 Ca 0.51 -0.12 -0.12 0.00 0.00 0.00 0.00 47.33 47.59 1cbm h GLY 24 CO -0.25 0.12 -0.30 -1.33 0.00 0.00 0.00 176.54 174.79 1cbm h GLY 25 N 0.25 0.76 0.82 4.60 0.00 -1.68 -1.82 103.07 106.00 1cbm h GLY 25 Ca 0.07 -0.69 -0.02 0.00 0.00 0.00 0.00 47.33 46.70 1cbm h GLY 25 CO -0.01 0.62 0.02 -2.09 0.00 0.00 0.00 176.54 175.08 1cbm h GLU 26 N 0.60 0.29 0.21 4.80 4.81 -1.23 0.69 114.58 124.75 1cbm h GLU 26 Ca 0.07 -0.08 0.00 0.00 -0.13 0.00 0.00 59.36 59.22 1cbm h GLU 26 Cb 0.80 -0.03 -0.02 0.00 0.63 0.00 0.00 28.75 30.13 1cbm h GLU 26 CO 0.07 0.47 -0.20 0.00 -0.73 0.00 0.00 179.01 178.61 1cbm h ALA 27 N 0.81 -0.41 -0.24 2.92 0.00 -1.14 0.15 119.26 121.35 1cbm h ALA 27 Ca 0.05 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 54.89 1cbm h ALA 27 Cb 0.32 0.28 -0.01 0.00 0.00 0.00 0.00 17.79 18.38 1cbm h ALA 27 CO 0.00 -0.75 0.12 1.25 0.00 0.00 0.00 179.25 179.87 1cbm h LEU 28 N -0.43 0.32 -0.56 0.00 5.85 -1.32 -1.01 115.31 118.15 1cbm h LEU 28 Ca -0.00 -0.12 0.03 0.00 0.84 0.00 0.00 57.88 58.62 1cbm h LEU 28 Cb 0.40 -0.08 -0.04 0.00 0.37 0.00 0.00 40.66 41.32 1cbm h LEU 28 CO -0.04 0.35 0.33 1.23 -0.34 0.00 0.00 178.44 179.97 1cbm h GLY 29 N 0.26 0.79 1.70 3.75 0.00 -0.70 -2.01 103.07 106.87 1cbm h GLY 29 Ca 0.08 -0.25 -0.08 0.00 0.00 0.00 0.00 47.33 47.08 1cbm h GLY 29 CO -0.01 0.20 -0.25 3.21 0.00 0.00 0.00 176.54 179.69 1cbm h ARG 30 N 0.65 0.35 -0.03 4.80 3.08 -0.50 -1.68 114.38 121.04 1cbm h ARG 30 Ca 0.23 -0.12 0.02 0.00 0.07 0.00 0.00 59.98 60.18 1cbm h ARG 30 Cb 0.04 -0.03 -0.03 0.00 0.08 0.00 0.00 29.97 30.03 1cbm h ARG 30 CO -0.11 0.58 -0.12 1.25 -1.07 0.00 0.00 179.97 180.51 1cbm h LEU 31 N 0.31 -0.35 -1.37 3.04 5.85 -0.62 0.84 115.31 123.01 1cbm h LEU 31 Ca 0.05 0.06 -0.04 0.00 0.84 0.00 0.00 57.88 58.78 1cbm h LEU 31 Cb 0.62 0.16 -0.01 0.00 0.37 0.00 0.00 40.66 41.79 1cbm h LEU 31 CO 0.04 -0.17 -0.05 -0.07 -0.34 0.00 0.00 178.44 177.86 1cbm h LEU 32 N -0.18 0.33 0.01 2.25 3.38 -0.93 -1.16 115.31 119.00 1cbm h LEU 32 Ca 0.05 -0.06 -0.01 0.00 0.09 0.00 0.00 57.88 57.95 1cbm h LEU 32 Cb 0.26 -0.09 0.00 0.00 0.09 0.00 0.00 40.66 40.92 1cbm h LEU 32 CO -0.14 0.43 -0.06 0.58 0.09 0.00 0.00 178.44 179.34 1cbm h VAL 33 N 0.34 1.74 -0.26 1.22 2.07 -1.06 -3.34 116.25 116.97 1cbm h VAL 33 Ca 0.07 -2.26 -0.18 0.00 0.82 0.00 0.00 66.70 65.15 1cbm h VAL 33 Cb 0.31 3.27 -0.00 0.00 -1.52 0.00 0.00 31.29 33.35 1cbm h VAL 33 CO 0.01 0.59 -0.56 0.58 0.02 0.00 0.00 177.57 178.21 1cbm h VAL 34 N -0.91 1.28 -2.95 2.57 2.07 -0.79 -3.37 116.25 114.16 1cbm h VAL 34 Ca -0.01 -1.76 -0.62 0.00 0.82 0.00 0.00 66.70 65.13 1cbm h VAL 34 Cb 1.00 1.68 -0.42 0.00 -1.52 0.00 0.00 31.29 32.03 1cbm h VAL 34 CO 0.01 0.57 -0.61 -1.22 0.02 0.00 0.00 177.57 176.34 1cbm n TYR 35 N -3.99 2.91 0.20 1.57 4.01 -0.45 -5.00 117.16 116.42 1cbm n TYR 35 Ca -0.04 -4.21 0.16 0.00 -0.16 0.00 0.00 57.90 53.64 1cbm n TYR 35 Cb 0.63 -0.54 0.80 0.00 -0.31 0.00 0.00 39.34 39.92 1cbm n TYR 35 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 1cbm h PRO 36 N 5.30 0.00 0.00 -0.72 0.13 -1.74 -2.23 132.00 132.74 1cbm h PRO 36 Ca 0.16 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.29 1cbm h PRO 36 Cb 0.76 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.89 1cbm h PRO 36 CO 0.70 0.00 0.00 0.11 -0.23 0.00 0.00 178.00 178.58 1cbm h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.93 -1.59 115.95 114.08 1cbm h TRP 37 Ca 0.08 0.00 0.00 0.00 0.09 0.00 0.00 58.89 59.06 1cbm h TRP 37 Cb 0.41 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.65 1cbm h TRP 37 CO 0.00 0.00 0.00 0.25 0.09 0.00 0.00 178.44 178.78 1cbm n THR 38 N -3.07 0.79 0.18 0.12 -2.24 -0.84 -2.78 114.28 106.44 1cbm n THR 38 Ca -0.03 0.14 0.05 0.00 -2.27 0.00 0.00 64.05 61.95 1cbm n THR 38 Cb 0.10 -1.05 0.51 0.00 -2.10 0.00 0.00 70.33 67.79 1cbm n THR 38 CO 0.00 0.00 0.00 1.56 -0.57 0.00 0.00 175.07 176.06 1cbm h GLN 39 N 0.00 0.13 -0.65 -0.78 4.20 -1.50 -2.72 115.11 113.79 1cbm h GLN 39 Ca 0.00 -0.02 0.19 0.00 0.06 0.00 0.00 58.65 58.88 1cbm h GLN 39 Cb 0.42 -0.02 -0.03 0.00 0.30 0.00 0.00 27.48 28.15 1cbm h GLN 39 CO 0.00 0.20 0.47 -0.09 -0.67 0.00 0.00 178.83 178.74 1cbm h ARG 40 N 0.13 0.00 0.00 1.46 2.43 -1.73 -1.20 114.38 115.48 1cbm h ARG 40 Ca 0.03 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.20 1cbm h ARG 40 Cb 0.18 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.73 1cbm h ARG 40 CO 0.01 0.00 0.00 0.74 -1.51 0.00 0.00 179.97 179.21 1cbm h PHE 41 N 0.00 0.00 0.00 2.20 0.04 -1.73 -3.34 116.94 114.11 1cbm h PHE 41 Ca 0.31 0.00 0.00 0.00 2.80 0.00 0.00 57.97 61.08 1cbm h PHE 41 Cb 1.25 0.00 0.00 0.00 2.20 0.00 0.00 35.95 39.40 1cbm h PHE 41 CO 0.00 0.00 -0.09 1.19 -0.60 0.00 0.00 178.31 178.81 1cbm n PHE 42 N -2.31 0.00 -0.00 -0.55 3.72 -0.48 -4.81 117.46 113.04 1cbm n PHE 42 Ca 0.05 -0.77 0.21 0.00 -0.05 0.00 0.00 57.45 56.89 1cbm n PHE 42 Cb 0.43 -0.12 0.70 0.00 -0.94 0.00 0.00 39.48 39.55 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 0.00 0.00 0.00 -1.08 4.11 -1.62 0.21 114.58 116.20 1cbm h GLU 43 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.43 1cbm h GLU 43 Cb 1.03 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.28 1cbm h GLU 43 CO 0.00 0.00 0.00 -1.13 0.07 0.00 0.00 179.01 177.95 1cbm n SER 44 N -4.32 0.00 0.03 3.06 3.41 -1.26 -3.43 113.62 111.11 1cbm n SER 44 Ca 0.10 0.02 0.14 0.00 -0.26 0.00 0.00 58.87 58.87 1cbm n SER 44 Cb 0.63 -0.31 0.53 0.00 -0.26 0.00 0.00 64.21 64.80 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 -1.31 0.23 0.00 7.33 3.01 0.72 -5.01 117.46 122.43 1cbm n PHE 45 Ca 0.10 0.07 0.00 0.00 1.01 0.00 0.00 57.45 58.63 1cbm n PHE 45 Cb 0.19 -0.59 0.00 0.00 -0.01 0.00 0.00 39.48 39.07 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 1.45 0.50 3.66 1.37 0.00 -1.22 -4.75 105.19 106.21 1cbm n GLY 46 Ca 0.06 -1.62 -0.42 0.00 0.00 0.00 0.00 46.02 44.04 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 6.98 -0.06 1.61 2.15 -1.26 -4.84 116.67 117.25 1cbm s ASP 47 Ca 0.00 1.23 0.09 0.00 0.43 0.00 0.00 52.55 54.30 1cbm s ASP 47 Cb 0.00 -2.49 0.16 0.00 -0.30 0.00 0.00 42.92 40.30 1cbm s ASP 47 CO 0.00 -0.55 1.08 0.18 -0.17 0.00 0.00 175.17 175.71 1cbm n LEU 48 N 5.94 1.03 0.08 -1.34 4.77 -1.26 -4.26 117.00 121.96 1cbm n LEU 48 Ca 0.08 -1.96 0.01 0.00 -0.03 0.00 0.00 56.01 54.12 1cbm n LEU 48 Cb 0.47 -0.17 0.36 0.00 -2.33 0.00 0.00 43.42 41.75 1cbm n LEU 48 CO 0.50 0.50 0.89 0.77 -1.33 0.00 0.00 177.39 178.72 1cbm h SER 49 N 0.16 0.30 -5.04 -1.43 4.64 -1.92 -3.45 113.55 106.83 1cbm h SER 49 Ca -0.02 -0.06 -0.18 0.00 -0.47 0.00 0.00 61.79 61.05 1cbm h SER 49 Cb 1.30 -0.08 -0.15 0.00 -0.31 0.00 0.00 62.40 63.16 1cbm h SER 49 CO 0.01 0.45 -0.67 0.42 -0.87 0.00 0.00 176.83 176.16 1cbm s THR 50 N -4.78 0.36 0.25 2.95 -4.23 -1.26 -5.00 115.64 103.93 1cbm s THR 50 Ca -0.06 -1.89 -0.04 0.00 -1.18 0.00 0.00 61.69 58.52 1cbm s THR 50 Cb 0.15 -1.78 0.21 0.00 1.34 0.00 0.00 72.50 72.43 1cbm s THR 50 CO 0.74 -0.76 1.78 -0.65 -0.54 0.00 0.00 174.62 175.20 1cbm h PRO 51 N 2.97 0.65 -0.48 3.99 0.11 -1.99 1.16 132.00 138.41 1cbm h PRO 51 Ca -0.35 -0.04 -0.08 0.00 0.11 0.00 0.00 66.00 65.64 1cbm h PRO 51 Cb 1.17 -0.15 -0.02 0.00 0.11 0.00 0.00 31.00 32.12 1cbm h PRO 51 CO 0.63 0.43 -0.01 -0.44 -0.21 0.00 0.00 178.00 178.40 1cbm h ASP 52 N 0.67 0.84 -0.28 -2.05 3.32 -1.98 0.35 116.42 117.29 1cbm h ASP 52 Ca 0.41 -0.31 0.01 0.00 0.02 0.00 0.00 57.03 57.16 1cbm h ASP 52 Cb 0.48 -0.23 -0.02 0.00 0.22 0.00 0.00 39.33 39.78 1cbm h ASP 52 CO -0.30 0.95 0.16 0.00 -1.72 0.00 0.00 179.24 178.33 1cbm h ALA 53 N 0.92 0.35 0.22 3.45 0.00 -1.25 -1.17 119.26 121.78 1cbm h ALA 53 Ca 0.13 -0.00 -0.01 0.00 0.00 0.00 0.00 54.91 55.03 1cbm h ALA 53 Cb 0.53 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.25 1cbm h ALA 53 CO 0.03 -0.22 -0.11 0.28 0.00 0.00 0.00 179.25 179.23 1cbm h VAL 54 N 0.33 0.85 0.00 0.00 2.07 0.16 -1.28 116.25 118.37 1cbm h VAL 54 Ca 0.11 -0.41 -0.02 0.00 0.82 0.00 0.00 66.70 67.20 1cbm h VAL 54 Cb 0.01 1.09 -0.00 0.00 -1.52 0.00 0.00 31.29 30.86 1cbm h VAL 54 CO -0.06 0.09 -0.10 0.24 0.02 0.00 0.00 177.57 177.76 1cbm h MET 55 N -0.50 0.00 0.10 1.57 2.07 -0.28 -2.45 114.93 115.45 1cbm h MET 55 Ca -0.03 0.00 -0.28 0.00 -2.07 0.00 0.00 59.70 57.32 1cbm h MET 55 Cb 0.38 0.00 -0.01 0.00 -1.87 0.00 0.00 31.60 30.10 1cbm h MET 55 CO 0.05 0.10 -1.33 0.78 1.07 0.00 0.00 176.91 177.59 1cbm h GLY 56 N 0.97 0.25 -6.14 8.32 0.00 -1.13 -3.47 103.07 101.86 1cbm h GLY 56 Ca -0.00 -0.64 -0.69 0.00 0.00 0.00 0.00 47.33 45.99 1cbm h GLY 56 CO 0.01 0.56 1.00 -2.01 0.00 0.00 0.00 176.54 176.11 1cbm n ASN 57 N -3.46 2.79 0.20 0.19 2.85 -0.49 -4.86 115.26 112.47 1cbm n ASN 57 Ca -0.10 1.02 0.14 0.00 -0.11 0.00 0.00 54.58 55.52 1cbm n ASN 57 Cb 1.02 -1.23 0.45 0.00 1.24 0.00 0.00 39.78 41.27 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 8.14 0.00 -0.01 1.20 0.13 -1.91 -2.27 132.00 137.30 1cbm h PRO 58 Ca -0.47 0.00 -0.23 0.00 -0.87 0.00 0.00 66.00 64.43 1cbm h PRO 58 Cb 1.30 0.00 0.02 0.00 0.13 0.00 0.00 31.00 32.45 1cbm h PRO 58 CO 0.96 0.00 -0.89 0.87 -0.23 0.00 0.00 178.00 178.71 1cbm h LYS 59 N 0.00 0.62 -0.16 0.86 1.79 -1.89 -2.36 116.57 115.43 1cbm h LYS 59 Ca 0.00 -0.65 0.00 0.00 -2.18 0.00 0.00 60.65 57.82 1cbm h LYS 59 Cb 0.65 0.18 -0.01 0.00 -1.58 0.00 0.00 32.23 31.48 1cbm h LYS 59 CO 0.00 1.26 0.10 0.28 -1.08 0.00 0.00 179.45 180.01 1cbm h VAL 60 N 0.24 1.05 -0.47 0.50 2.07 -1.87 0.20 116.25 117.98 1cbm h VAL 60 Ca -0.11 -0.11 -0.03 0.00 0.82 0.00 0.00 66.70 67.26 1cbm h VAL 60 Cb 1.56 0.85 -0.02 0.00 -1.52 0.00 0.00 31.29 32.16 1cbm h VAL 60 CO 0.18 0.05 0.16 0.11 0.02 0.00 0.00 177.57 178.09 1cbm h LYS 61 N 0.20 0.72 -0.37 1.57 1.57 -1.42 0.13 116.57 118.96 1cbm h LYS 61 Ca 0.06 -0.14 -0.03 0.00 -1.87 0.00 0.00 60.65 58.66 1cbm h LYS 61 Cb -0.01 -0.11 -0.02 0.00 0.08 0.00 0.00 32.23 32.18 1cbm h LYS 61 CO -0.01 0.67 0.12 0.00 -0.57 0.00 0.00 179.45 179.66 1cbm h ALA 62 N 1.02 0.49 -0.24 3.86 0.00 -1.24 -2.54 119.26 120.60 1cbm h ALA 62 Ca 0.15 -0.16 -0.06 0.00 0.00 0.00 0.00 54.91 54.84 1cbm h ALA 62 Cb 0.24 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 1cbm h ALA 62 CO -0.01 0.13 -0.13 1.25 0.00 0.00 0.00 179.25 180.49 1cbm h HIS 63 N 0.46 0.42 -0.33 0.00 -0.00 -0.42 -2.68 115.15 112.59 1cbm h HIS 63 Ca 0.12 -0.06 -0.02 0.00 -0.00 0.00 0.00 60.37 60.41 1cbm h HIS 63 Cb 0.25 -0.12 -0.02 0.00 -0.00 0.00 0.00 27.41 27.52 1cbm h HIS 63 CO 0.01 0.52 0.11 0.78 -0.00 0.00 0.00 177.93 179.35 1cbm h GLY 64 N 0.87 0.50 1.05 5.26 0.00 -0.33 -1.89 103.07 108.54 1cbm h GLY 64 Ca 0.07 -0.24 -0.05 0.00 0.00 0.00 0.00 47.33 47.12 1cbm h GLY 64 CO 0.03 0.23 0.30 1.70 0.00 0.00 0.00 176.54 178.79 1cbm h LYS 65 N 0.47 1.20 -0.29 4.80 3.64 -1.13 -1.49 116.57 123.77 1cbm h LYS 65 Ca 0.12 -0.23 -0.09 0.00 -1.27 0.00 0.00 60.65 59.18 1cbm h LYS 65 Cb 0.13 -0.19 -0.01 0.00 -0.41 0.00 0.00 32.23 31.75 1cbm h LYS 65 CO -0.01 0.98 -0.17 0.87 -2.27 0.00 0.00 179.45 178.85 1cbm h LYS 66 N 1.16 0.63 -0.03 1.90 1.57 -1.37 -1.94 116.57 118.48 1cbm h LYS 66 Ca 0.26 -0.29 0.02 0.00 -1.87 0.00 0.00 60.65 58.78 1cbm h LYS 66 Cb 0.24 -0.01 -0.02 0.00 0.08 0.00 0.00 32.23 32.51 1cbm h LYS 66 CO -0.02 0.87 -0.08 0.28 -0.57 0.00 0.00 179.45 179.93 1cbm h VAL 67 N 0.37 0.78 -0.71 0.50 2.07 -1.14 -1.31 116.25 116.81 1cbm h VAL 67 Ca 0.06 0.00 0.01 0.00 0.82 0.00 0.00 66.70 67.59 1cbm h VAL 67 Cb 0.70 0.78 -0.04 0.00 -1.52 0.00 0.00 31.29 31.22 1cbm h VAL 67 CO 0.05 0.00 0.47 -0.07 0.02 0.00 0.00 177.57 178.04 1cbm h LEU 68 N -0.12 0.81 -0.64 2.57 3.38 -1.29 -0.24 115.31 119.77 1cbm h LEU 68 Ca 0.04 -0.02 0.05 0.00 0.09 0.00 0.00 57.88 58.04 1cbm h LEU 68 Cb 0.18 -0.20 -0.05 0.00 0.09 0.00 0.00 40.66 40.68 1cbm h LEU 68 CO -0.11 0.58 0.37 1.23 0.09 0.00 0.00 178.44 180.60 1cbm h GLY 69 N 0.95 0.92 1.13 0.83 0.00 -0.75 -0.42 103.07 105.74 1cbm h GLY 69 Ca 0.26 -0.26 -0.08 0.00 0.00 0.00 0.00 47.33 47.25 1cbm h GLY 69 CO -0.06 0.18 0.08 0.00 0.00 0.00 0.00 176.54 176.75 1cbm h ALA 70 N 1.31 0.94 -0.82 3.60 0.00 -0.19 -2.44 119.26 121.66 1cbm h ALA 70 Ca 0.27 -0.27 -0.03 0.00 0.00 0.00 0.00 54.91 54.88 1cbm h ALA 70 Cb 0.12 -0.24 -0.04 0.00 0.00 0.00 0.00 17.79 17.63 1cbm h ALA 70 CO -0.15 0.65 0.38 0.35 0.00 0.00 0.00 179.25 180.48 1cbm h PHE 71 N 0.99 1.19 -0.38 0.00 3.04 -0.25 -2.03 116.94 119.50 1cbm h PHE 71 Ca 0.19 -0.06 -0.06 0.00 3.98 0.00 0.00 57.97 62.02 1cbm h PHE 71 Cb 0.45 -0.37 -0.02 0.00 2.56 0.00 0.00 35.95 38.58 1cbm h PHE 71 CO 0.03 0.87 -0.02 0.77 -2.02 0.00 0.00 178.31 177.94 1cbm h SER 72 N 1.17 0.58 -0.11 0.41 0.02 -0.81 -1.21 113.55 113.60 1cbm h SER 72 Ca 0.28 -0.13 0.00 0.00 -0.84 0.00 0.00 61.79 61.11 1cbm h SER 72 Cb 0.14 -0.15 -0.01 0.00 0.14 0.00 0.00 62.40 62.52 1cbm h SER 72 CO -0.03 0.67 0.07 0.44 -1.14 0.00 0.00 176.83 176.83 1cbm h ASP 73 N 0.58 0.11 -0.31 3.07 3.32 -0.96 -0.71 116.42 121.52 1cbm h ASP 73 Ca 0.12 -0.00 0.03 0.00 0.02 0.00 0.00 57.03 57.20 1cbm h ASP 73 Cb 0.40 -0.02 -0.03 0.00 0.22 0.00 0.00 39.33 39.89 1cbm h ASP 73 CO 0.02 0.08 0.13 1.23 -1.72 0.00 0.00 179.24 178.98 1cbm h GLY 74 N 0.14 0.40 0.44 2.75 0.00 -0.99 -2.13 103.07 103.67 1cbm h GLY 74 Ca 0.04 -0.08 0.13 0.00 0.00 0.00 0.00 47.33 47.41 1cbm h GLY 74 CO -0.02 0.05 0.63 1.41 0.00 0.00 0.00 176.54 178.62 1cbm h LEU 75 N 0.28 0.92 -0.79 3.11 3.38 -0.99 -0.04 115.31 121.17 1cbm h LEU 75 Ca 0.13 0.05 0.00 0.00 0.09 0.00 0.00 57.88 58.16 1cbm h LEU 75 Cb 0.08 -0.13 0.00 0.00 0.09 0.00 0.00 40.66 40.70 1cbm h LEU 75 CO -0.12 0.47 0.00 0.00 0.09 0.00 0.00 178.44 178.89 1cbm h ALA 76 N 1.55 1.00 -1.75 1.53 0.00 -0.62 -3.34 119.26 117.63 1cbm h ALA 76 Ca 0.50 0.00 -0.47 0.00 0.00 0.00 0.00 54.91 54.94 1cbm h ALA 76 Cb 0.52 0.00 -0.40 0.00 0.00 0.00 0.00 17.79 17.91 1cbm h ALA 76 CO -0.28 0.00 -1.10 0.72 0.00 0.00 0.00 179.25 178.59 1cbm n HIS 77 N -2.67 1.12 0.28 0.00 8.25 -0.08 -4.94 115.22 117.18 1cbm n HIS 77 Ca 0.02 -3.54 0.12 0.00 -0.26 0.00 0.00 57.72 54.07 1cbm n HIS 77 Cb 0.33 -0.40 0.80 0.00 1.12 0.00 0.00 29.99 31.84 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 -0.11 2.41 3.38 -1.56 -0.55 115.31 121.85 1cbm h LEU 78 Ca 0.06 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.03 1cbm h LEU 78 Cb 0.96 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.71 1cbm h LEU 78 CO 0.56 0.01 -0.08 -0.90 0.09 0.00 0.00 178.44 178.13 1cbm n ASP 79 N -4.08 0.25 -2.69 -0.43 5.75 -1.26 -4.14 116.55 109.95 1cbm n ASP 79 Ca -0.03 -0.31 -0.09 0.00 -0.01 0.00 0.00 54.79 54.35 1cbm n ASP 79 Cb 0.10 -0.17 0.05 0.00 -1.03 0.00 0.00 41.12 40.06 1cbm n ASP 79 CO 0.00 0.00 0.00 -3.20 -0.11 0.00 0.00 177.20 173.89 1cbm n ASN 80 N -1.15 0.61 -0.17 -1.12 5.15 -0.23 -4.95 115.26 113.40 1cbm n ASN 80 Ca 0.13 -2.67 -0.06 0.00 -0.60 0.00 0.00 54.58 51.38 1cbm n ASN 80 Cb 0.27 -0.15 0.11 0.00 -0.53 0.00 0.00 39.78 39.48 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 2.77 0.90 -0.20 1.20 3.38 -1.69 -1.80 115.31 119.87 1cbm h LEU 81 Ca -0.13 -0.22 -0.00 0.00 0.09 0.00 0.00 57.88 57.61 1cbm h LEU 81 Cb 1.20 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.70 1cbm h LEU 81 CO 0.37 0.93 0.11 0.50 0.09 0.00 0.00 178.44 180.44 1cbm h LYS 82 N 0.87 0.28 -0.41 1.13 3.64 -1.91 -1.25 116.57 118.93 1cbm h LYS 82 Ca 0.17 -0.03 -0.08 0.00 -1.27 0.00 0.00 60.65 59.43 1cbm h LYS 82 Cb 0.45 -0.06 -0.01 0.00 -0.41 0.00 0.00 32.23 32.20 1cbm h LYS 82 CO 0.02 0.27 -0.07 0.78 -2.27 0.00 0.00 179.45 178.18 1cbm h GLY 83 N 0.22 0.83 0.51 5.01 0.00 -1.94 -1.87 103.07 105.84 1cbm h GLY 83 Ca 0.07 -0.67 0.13 0.00 0.00 0.00 0.00 47.33 46.86 1cbm h GLY 83 CO -0.01 0.61 0.60 -0.84 0.00 0.00 0.00 176.54 176.90 1cbm h THR 84 N 0.59 0.88 -0.54 4.70 2.02 -1.20 -2.42 112.91 116.94 1cbm h THR 84 Ca 0.11 -0.29 0.00 0.00 0.77 0.00 0.00 66.41 66.99 1cbm h THR 84 Cb 0.58 -0.05 0.00 0.00 -1.74 0.00 0.00 68.15 66.95 1cbm h THR 84 CO 0.03 0.16 0.00 0.49 0.37 0.00 0.00 175.52 176.57 1cbm n PHE 85 N -4.59 1.00 -0.04 3.16 3.72 -0.48 -4.74 117.46 115.49 1cbm n PHE 85 Ca 0.18 -0.58 -0.14 0.00 -0.05 0.00 0.00 57.45 56.86 1cbm n PHE 85 Cb 0.40 -0.13 -0.09 0.00 -0.94 0.00 0.00 39.48 38.72 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 3.29 -0.84 -0.65 4.37 0.00 -0.81 0.41 119.26 125.03 1cbm h ALA 86 Ca 0.00 -0.04 -0.09 0.00 0.00 0.00 0.00 54.91 54.78 1cbm h ALA 86 Cb 1.12 1.01 -0.02 0.00 0.00 0.00 0.00 17.79 19.90 1cbm h ALA 86 CO 0.10 -1.04 0.07 1.79 0.00 0.00 0.00 179.25 180.17 1cbm h THR 87 N -0.50 1.26 -0.16 0.00 1.35 -1.85 -1.91 112.91 111.10 1cbm h THR 87 Ca 0.04 -1.08 -0.06 0.00 -0.55 0.00 0.00 66.41 64.76 1cbm h THR 87 Cb 0.62 0.69 -0.01 0.00 -1.73 0.00 0.00 68.15 67.72 1cbm h THR 87 CO -0.45 0.40 -0.16 -0.07 -0.25 0.00 0.00 175.52 175.00 1cbm h LEU 88 N 1.01 0.25 -0.45 3.87 3.38 -1.77 -1.35 115.31 120.25 1cbm h LEU 88 Ca 0.19 -0.06 -0.08 0.00 0.09 0.00 0.00 57.88 58.02 1cbm h LEU 88 Cb 0.48 -0.07 -0.02 0.00 0.09 0.00 0.00 40.66 41.15 1cbm h LEU 88 CO 0.02 0.44 -0.03 -1.28 0.09 0.00 0.00 178.44 177.68 1cbm h SER 89 N 0.25 0.81 -0.64 -0.43 0.87 0.31 -1.54 113.55 113.18 1cbm h SER 89 Ca 0.05 -0.32 -0.08 0.00 -1.23 0.00 0.00 61.79 60.21 1cbm h SER 89 Cb 0.44 -0.22 -0.02 0.00 -0.44 0.00 0.00 62.40 62.15 1cbm h SER 89 CO 0.03 0.94 0.09 -0.33 -0.53 0.00 0.00 176.83 177.02 1cbm h GLU 90 N 0.66 1.06 0.59 2.24 5.08 -0.97 -0.94 114.58 122.31 1cbm h GLU 90 Ca 0.13 -0.29 -0.02 0.00 -1.00 0.00 0.00 59.36 58.17 1cbm h GLU 90 Cb 0.54 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 29.66 1cbm h GLU 90 CO 0.03 0.99 -0.41 1.25 -1.00 0.00 0.00 179.01 179.87 1cbm h LEU 91 N 0.97 -1.06 -0.73 1.33 5.85 -1.10 -1.87 115.31 118.70 1cbm h LEU 91 Ca 0.19 0.07 -0.08 0.00 0.84 0.00 0.00 57.88 58.90 1cbm h LEU 91 Cb 0.45 0.33 -0.02 0.00 0.37 0.00 0.00 40.66 41.78 1cbm h LEU 91 CO 0.01 -0.62 0.05 0.45 -0.34 0.00 0.00 178.44 178.00 1cbm h HIS 92 N -0.97 1.10 0.00 1.25 3.86 -1.23 0.37 115.15 119.53 1cbm h HIS 92 Ca -0.07 -0.16 0.00 0.00 -1.16 0.00 0.00 60.37 58.98 1cbm h HIS 92 Cb 0.80 -0.30 0.00 0.00 1.06 0.00 0.00 27.41 28.97 1cbm h HIS 92 CO -0.14 0.95 -0.10 0.00 0.86 0.00 0.00 177.93 179.50 1cbm h ASP 94 N -0.54 0.17 0.00 0.00 3.32 -1.49 -1.44 116.42 116.44 1cbm h ASP 94 Ca 0.00 -0.24 -0.11 0.00 0.02 0.00 0.00 57.03 56.70 1cbm h ASP 94 Cb 0.10 -0.04 -0.02 0.00 0.22 0.00 0.00 39.33 39.59 1cbm h ASP 94 CO 0.00 0.36 -0.62 0.50 -1.72 0.00 0.00 179.24 177.76 1cbm h LYS 95 N -0.03 0.00 0.00 3.56 3.64 -1.09 -3.40 116.57 119.24 1cbm h LYS 95 Ca 0.03 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.41 1cbm h LYS 95 Cb 0.26 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.08 1cbm h LYS 95 CO 0.00 0.96 -1.08 1.28 -2.27 0.00 0.00 179.45 178.34 1cbm n LEU 96 N -4.53 0.72 -3.71 5.20 4.77 0.12 -4.99 117.00 114.59 1cbm n LEU 96 Ca -0.21 0.25 -0.25 0.00 -0.03 0.00 0.00 56.01 55.77 1cbm n LEU 96 Cb 0.56 -0.07 0.06 0.00 -2.33 0.00 0.00 43.42 41.64 1cbm n LEU 96 CO 0.25 -0.13 0.15 1.41 -1.33 0.00 0.00 177.39 177.74 1cbm n HIS 97 N -2.51 -2.49 -2.32 -1.77 8.25 -0.04 -4.96 115.22 109.38 1cbm n HIS 97 Ca 0.00 0.95 -0.42 0.00 -0.26 0.00 0.00 57.72 57.99 1cbm n HIS 97 Cb 0.53 -4.59 -0.03 0.00 1.12 0.00 0.00 29.99 27.02 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 -3.36 3.71 0.24 1.59 0.11 -0.11 -4.96 120.40 117.62 1cbm s VAL 98 Ca 0.48 1.25 -0.31 0.00 -2.93 0.00 0.00 61.98 60.47 1cbm s VAL 98 Cb -0.23 -3.80 -0.11 0.00 -1.53 0.00 0.00 36.38 30.71 1cbm s VAL 98 CO 0.78 0.11 1.63 -0.62 -3.33 0.00 0.00 175.10 173.66 1cbm s ASP 99 N 0.98 6.42 0.57 3.54 -1.08 -1.26 -4.77 116.67 121.06 1cbm s ASP 99 Ca 0.60 2.86 0.27 0.00 -0.52 0.00 0.00 52.55 55.76 1cbm s ASP 99 Cb -0.33 -2.62 1.54 0.00 -1.46 0.00 0.00 42.92 40.06 1cbm s ASP 99 CO 0.30 -0.91 2.05 1.55 0.52 0.00 0.00 175.17 178.68 1cbm h PRO 100 N 5.84 0.00 0.00 4.34 0.13 -1.98 -1.37 132.00 138.96 1cbm h PRO 100 Ca -0.45 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.66 1cbm h PRO 100 Cb 1.21 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.34 1cbm h PRO 100 CO 0.87 0.00 -0.11 1.49 -0.23 0.00 0.00 178.00 180.02 1cbm h GLU 101 N 0.00 0.00 0.00 0.86 4.57 -1.99 -1.87 114.58 116.15 1cbm h GLU 101 Ca 0.14 0.00 -0.10 0.00 -1.18 0.00 0.00 59.36 58.22 1cbm h GLU 101 Cb 0.68 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.26 1cbm h GLU 101 CO -0.00 0.11 -0.48 -0.91 -1.18 0.00 0.00 179.01 176.54 1cbm h ASN 102 N 0.00 0.00 -0.54 1.04 2.35 -1.62 -1.29 115.58 115.53 1cbm h ASN 102 Ca -0.00 0.00 -0.06 0.00 -0.55 0.00 0.00 56.30 55.69 1cbm h ASN 102 Cb 0.27 0.00 -0.03 0.00 0.05 0.00 0.00 38.32 38.62 1cbm h ASN 102 CO 0.01 0.48 0.11 -0.26 -1.65 0.00 0.00 177.43 176.12 1cbm h PHE 103 N 0.00 0.97 -0.33 1.19 0.04 -1.45 -1.59 116.94 115.77 1cbm h PHE 103 Ca -0.00 -0.11 -0.02 0.00 2.80 0.00 0.00 57.97 60.63 1cbm h PHE 103 Cb 0.95 -0.28 -0.01 0.00 2.20 0.00 0.00 35.95 38.81 1cbm h PHE 103 CO 0.00 0.82 0.13 0.00 -0.60 0.00 0.00 178.31 178.66 1cbm h ARG 104 N 0.88 0.49 -0.73 1.51 3.08 -1.49 -2.51 114.38 115.61 1cbm h ARG 104 Ca 0.18 -0.09 -0.07 0.00 0.07 0.00 0.00 59.98 60.08 1cbm h ARG 104 Cb 0.37 -0.08 -0.03 0.00 0.08 0.00 0.00 29.97 30.31 1cbm h ARG 104 CO 0.01 0.50 0.20 -0.07 -1.07 0.00 0.00 179.97 179.54 1cbm h LEU 105 N 0.38 1.09 -0.44 3.04 3.38 -1.00 -1.11 115.31 120.64 1cbm h LEU 105 Ca 0.11 -0.22 -0.04 0.00 0.09 0.00 0.00 57.88 57.82 1cbm h LEU 105 Cb 0.20 -0.29 -0.02 0.00 0.09 0.00 0.00 40.66 40.64 1cbm h LEU 105 CO -0.01 1.03 0.13 0.25 0.09 0.00 0.00 178.44 179.93 1cbm h LEU 106 N 1.10 0.66 -0.61 1.67 5.85 -1.24 -0.40 115.31 122.34 1cbm h LEU 106 Ca 0.23 -0.21 0.03 0.00 0.84 0.00 0.00 57.88 58.77 1cbm h LEU 106 Cb 0.35 -0.17 -0.04 0.00 0.37 0.00 0.00 40.66 41.16 1cbm h LEU 106 CO -0.00 0.70 0.36 1.23 -0.34 0.00 0.00 178.44 180.39 1cbm h GLY 107 N 0.58 0.87 1.04 3.75 0.00 -1.18 -1.07 103.07 107.06 1cbm h GLY 107 Ca 0.14 -0.27 -0.05 0.00 0.00 0.00 0.00 47.33 47.15 1cbm h GLY 107 CO -0.00 0.22 0.24 3.43 0.00 0.00 0.00 176.54 180.43 1cbm h ASN 108 N 0.71 1.01 -0.48 0.19 2.35 -0.92 -1.24 115.58 117.20 1cbm h ASN 108 Ca 0.25 -0.20 -0.08 0.00 -0.55 0.00 0.00 56.30 55.72 1cbm h ASN 108 Cb 0.05 -0.26 -0.02 0.00 0.05 0.00 0.00 38.32 38.13 1cbm h ASN 108 CO -0.11 0.93 0.01 0.58 -1.65 0.00 0.00 177.43 177.19 1cbm h VAL 109 N 1.02 1.25 -0.26 2.81 2.07 -0.67 -2.42 116.25 120.06 1cbm h VAL 109 Ca 0.23 -1.05 -0.01 0.00 0.82 0.00 0.00 66.70 66.69 1cbm h VAL 109 Cb 0.27 0.83 -0.01 0.00 -1.52 0.00 0.00 31.29 30.86 1cbm h VAL 109 CO -0.01 0.38 0.14 0.25 0.02 0.00 0.00 177.57 178.35 1cbm h LEU 110 N 0.84 0.33 -0.76 2.57 5.85 -0.76 -0.35 115.31 123.02 1cbm h LEU 110 Ca 0.16 -0.09 0.02 0.00 0.84 0.00 0.00 57.88 58.81 1cbm h LEU 110 Cb 0.48 -0.08 -0.04 0.00 0.37 0.00 0.00 40.66 41.39 1cbm h LEU 110 CO 0.02 0.32 0.49 0.58 -0.34 0.00 0.00 178.44 179.52 1cbm h VAL 111 N 0.30 1.15 -0.55 1.05 2.07 -1.14 -0.60 116.25 118.53 1cbm h VAL 111 Ca 0.09 -0.34 -0.02 0.00 0.82 0.00 0.00 66.70 67.25 1cbm h VAL 111 Cb 0.07 0.08 -0.03 0.00 -1.52 0.00 0.00 31.29 29.90 1cbm h VAL 111 CO -0.01 0.18 0.24 0.00 0.02 0.00 0.00 177.57 178.00 1cbm h VAL 113 N 0.77 1.29 -0.54 0.00 2.07 -0.32 -2.03 116.25 117.49 1cbm h VAL 113 Ca 0.19 -1.58 -0.06 0.00 0.82 0.00 0.00 66.70 66.08 1cbm h VAL 113 Cb 0.11 1.51 -0.02 0.00 -1.52 0.00 0.00 31.29 31.37 1cbm h VAL 113 CO -0.02 0.51 0.11 -0.07 0.02 0.00 0.00 177.57 178.11 1cbm h LEU 114 N 0.56 0.83 -0.58 2.57 3.38 -0.53 -1.65 115.31 119.88 1cbm h LEU 114 Ca 0.05 -0.25 0.03 0.00 0.09 0.00 0.00 57.88 57.80 1cbm h LEU 114 Cb 0.93 -0.22 -0.04 0.00 0.09 0.00 0.00 40.66 41.43 1cbm h LEU 114 CO 0.08 0.86 0.35 0.00 0.09 0.00 0.00 178.44 179.83 1cbm h ALA 115 N 1.00 0.76 0.00 1.53 0.00 -1.07 0.17 119.26 121.65 1cbm h ALA 115 Ca 0.17 -0.01 -0.04 0.00 0.00 0.00 0.00 54.91 55.02 1cbm h ALA 115 Cb 0.37 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 1cbm h ALA 115 CO 0.01 0.08 -0.20 1.25 0.00 0.00 0.00 179.25 180.38 1cbm h HIS 116 N 0.69 0.00 0.00 0.00 -0.00 -1.07 -1.44 115.15 113.33 1cbm h HIS 116 Ca 0.24 0.00 -0.21 0.00 -0.00 0.00 0.00 60.37 60.40 1cbm h HIS 116 Cb 0.03 0.00 -0.03 0.00 -0.00 0.00 0.00 27.41 27.41 1cbm h HIS 116 CO -0.06 0.20 -1.23 0.72 -0.00 0.00 0.00 177.93 177.56 1cbm n HIS 117 N -3.92 0.94 1.12 5.26 -0.00 -0.65 -4.56 115.22 113.41 1cbm n HIS 117 Ca -0.02 0.41 0.13 0.00 -0.00 0.00 0.00 57.72 58.24 1cbm n HIS 117 Cb 0.29 -1.05 0.38 0.00 -0.00 0.00 0.00 29.99 29.61 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 -4.45 0.00 0.00 4.41 3.72 0.58 -4.98 117.46 116.74 1cbm n PHE 118 Ca -0.30 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.10 1cbm n PHE 118 Cb 0.63 -0.24 0.00 0.00 -0.94 0.00 0.00 39.48 38.93 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 1.43 2.81 0.33 1.37 0.00 -0.55 -0.68 105.19 109.91 1cbm n GLY 119 Ca 0.09 0.13 0.18 0.00 0.00 0.00 0.00 46.02 46.42 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 -0.96 116.57 118.92 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 1.49 -2.27 0.00 0.00 179.45 178.67 1cbm h GLU 121 N 0.00 0.00 -4.30 1.90 4.57 -1.30 -3.35 114.58 112.10 1cbm h GLU 121 Ca 0.03 0.00 -0.71 0.00 -1.18 0.00 0.00 59.36 57.50 1cbm h GLU 121 Cb 0.29 0.00 -0.07 0.00 -0.16 0.00 0.00 28.75 28.81 1cbm h GLU 121 CO -0.00 0.00 2.68 0.34 -1.18 0.00 0.00 179.01 180.85 1cbm n PHE 122 N -3.05 3.72 -1.88 0.92 7.35 -0.37 -4.91 117.46 119.25 1cbm n PHE 122 Ca 0.02 -2.94 -0.30 0.00 -0.76 0.00 0.00 57.45 53.47 1cbm n PHE 122 Cb 0.41 -2.45 0.05 0.00 0.35 0.00 0.00 39.48 37.84 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 2.82 3.36 0.21 -2.13 -4.23 -1.26 -4.77 115.64 109.66 1cbm s THR 123 Ca 0.47 0.44 -0.09 0.00 -1.18 0.00 0.00 61.69 61.33 1cbm s THR 123 Cb 0.11 -3.44 0.17 0.00 1.34 0.00 0.00 72.50 70.67 1cbm s THR 123 CO -0.04 -0.58 1.72 -0.65 -0.54 0.00 0.00 174.62 174.53 1cbm h PRO 124 N -0.69 0.31 -0.14 3.99 0.11 -1.96 0.08 132.00 133.70 1cbm h PRO 124 Ca -0.45 -0.02 -0.08 0.00 0.11 0.00 0.00 66.00 65.56 1cbm h PRO 124 Cb 1.26 -0.07 -0.01 0.00 0.11 0.00 0.00 31.00 32.29 1cbm h PRO 124 CO 0.64 0.20 -0.25 -1.35 -0.21 0.00 0.00 178.00 177.03 1cbm h PRO 125 N 0.32 0.26 -0.27 1.05 0.11 -1.99 0.84 132.00 132.33 1cbm h PRO 125 Ca 0.33 -0.09 -0.06 0.00 0.11 0.00 0.00 66.00 66.29 1cbm h PRO 125 Cb 0.47 -0.02 -0.01 0.00 0.11 0.00 0.00 31.00 31.55 1cbm h PRO 125 CO -0.38 0.51 -0.08 0.28 -0.21 0.00 0.00 178.00 178.11 1cbm h VAL 126 N 0.24 1.29 -0.75 3.15 2.07 -1.52 -1.91 116.25 118.80 1cbm h VAL 126 Ca 0.04 -1.12 0.00 0.00 0.82 0.00 0.00 66.70 66.44 1cbm h VAL 126 Cb 0.58 1.46 -0.04 0.00 -1.52 0.00 0.00 31.29 31.78 1cbm h VAL 126 CO 0.04 0.35 0.47 -0.61 0.02 0.00 0.00 177.57 177.84 1cbm h GLN 127 N 0.28 1.01 -0.83 1.57 4.15 -0.60 -0.55 115.11 120.14 1cbm h GLN 127 Ca 0.07 -0.08 -0.01 0.00 0.77 0.00 0.00 58.65 59.40 1cbm h GLN 127 Cb 0.56 -0.22 -0.04 0.00 0.21 0.00 0.00 27.48 28.00 1cbm h GLN 127 CO 0.03 0.70 0.49 0.00 -1.93 0.00 0.00 178.83 178.11 1cbm h ALA 128 N 1.25 1.06 -0.00 3.38 0.00 -0.68 -0.66 119.26 123.60 1cbm h ALA 128 Ca 0.27 -0.10 -0.00 0.00 0.00 0.00 0.00 54.91 55.08 1cbm h ALA 128 Cb -0.07 -0.33 -0.00 0.00 0.00 0.00 0.00 17.79 17.39 1cbm h ALA 128 CO -0.05 0.53 0.00 0.00 0.00 0.00 0.00 179.25 179.73 1cbm h ALA 129 N 1.26 0.00 -0.71 0.00 0.00 -0.83 -2.41 119.26 116.58 1cbm h ALA 129 Ca 0.30 -0.08 0.06 0.00 0.00 0.00 0.00 54.91 55.19 1cbm h ALA 129 Cb -0.03 -0.00 -0.06 0.00 0.00 0.00 0.00 17.79 17.71 1cbm h ALA 129 CO -0.05 -0.42 0.41 1.88 0.00 0.00 0.00 179.25 181.07 1cbm h TYR 130 N -0.15 0.76 -0.86 0.00 0.05 -0.92 -1.71 116.97 114.14 1cbm h TYR 130 Ca 0.00 0.03 0.05 0.00 0.05 0.00 0.00 58.73 58.85 1cbm h TYR 130 Cb 0.15 -0.24 -0.06 0.00 1.01 0.00 0.00 36.73 37.60 1cbm h TYR 130 CO -0.03 0.38 0.55 0.37 -1.05 0.00 0.00 178.16 178.38 1cbm h GLN 131 N 0.77 1.01 -0.25 4.88 5.75 -0.95 -0.57 115.11 125.74 1cbm h GLN 131 Ca 0.31 -0.06 -0.12 0.00 -0.15 0.00 0.00 58.65 58.63 1cbm h GLN 131 Cb 0.17 -0.23 -0.01 0.00 1.07 0.00 0.00 27.48 28.48 1cbm h GLN 131 CO -0.17 0.67 -0.36 0.87 -2.65 0.00 0.00 178.83 177.18 1cbm h LYS 132 N 1.04 0.56 -0.06 1.69 1.57 -0.89 -2.14 116.57 118.35 1cbm h LYS 132 Ca 0.36 -0.27 -0.01 0.00 -1.87 0.00 0.00 60.65 58.86 1cbm h LYS 132 Cb 0.08 -0.01 -0.00 0.00 0.08 0.00 0.00 32.23 32.39 1cbm h LYS 132 CO -0.14 0.84 -0.00 0.28 -0.57 0.00 0.00 179.45 179.86 1cbm h VAL 133 N 0.47 1.26 -0.55 0.50 2.07 -0.72 -2.23 116.25 117.05 1cbm h VAL 133 Ca 0.05 -0.80 -0.03 0.00 0.82 0.00 0.00 66.70 66.73 1cbm h VAL 133 Cb 0.85 1.69 -0.03 0.00 -1.52 0.00 0.00 31.29 32.28 1cbm h VAL 133 CO 0.07 0.22 0.22 -0.37 0.02 0.00 0.00 177.57 177.73 1cbm h VAL 134 N -0.20 1.20 -0.56 2.57 -1.51 -1.05 -0.50 116.25 116.19 1cbm h VAL 134 Ca 0.02 -0.62 -0.10 0.00 -1.23 0.00 0.00 66.70 64.76 1cbm h VAL 134 Cb 0.35 0.55 -0.02 0.00 -2.13 0.00 0.00 31.29 30.04 1cbm h VAL 134 CO 0.00 0.25 -0.06 0.00 -1.23 0.00 0.00 177.57 176.53 1cbm h ALA 135 N 1.46 0.83 -0.57 5.19 0.00 -1.37 0.14 119.26 124.93 1cbm h ALA 135 Ca 0.19 -0.33 -0.11 0.00 0.00 0.00 0.00 54.91 54.66 1cbm h ALA 135 Cb 0.16 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 1cbm h ALA 135 CO -0.02 0.66 -0.06 0.78 0.00 0.00 0.00 179.25 180.62 1cbm h GLY 136 N 0.97 1.13 0.98 0.00 0.00 -0.78 -1.14 103.07 104.23 1cbm h GLY 136 Ca 0.15 -0.88 -0.10 0.00 0.00 0.00 0.00 47.33 46.51 1cbm h GLY 136 CO 0.04 0.81 -0.16 -2.08 0.00 0.00 0.00 176.54 175.14 1cbm h VAL 137 N 0.93 1.28 -0.79 4.60 2.07 -0.91 -1.86 116.25 121.58 1cbm h VAL 137 Ca 0.15 -1.28 -0.02 0.00 0.82 0.00 0.00 66.70 66.38 1cbm h VAL 137 Cb 0.63 1.34 -0.04 0.00 -1.52 0.00 0.00 31.29 31.70 1cbm h VAL 137 CO 0.04 0.42 0.43 0.00 0.02 0.00 0.00 177.57 178.48 1cbm h ALA 138 N 0.80 1.02 -0.57 1.67 0.00 -0.82 -0.14 119.26 121.21 1cbm h ALA 138 Ca 0.08 -0.12 -0.06 0.00 0.00 0.00 0.00 54.91 54.81 1cbm h ALA 138 Cb 0.70 -0.32 -0.03 0.00 0.00 0.00 0.00 17.79 18.15 1cbm h ALA 138 CO 0.05 0.53 0.11 -0.97 0.00 0.00 0.00 179.25 178.98 1cbm h ASN 139 N 1.10 0.85 -0.37 0.00 -0.73 -1.12 -1.99 115.58 113.32 1cbm h ASN 139 Ca 0.28 -0.17 -0.15 0.00 1.87 0.00 0.00 56.30 58.13 1cbm h ASN 139 Cb 0.04 -0.22 -0.01 0.00 0.27 0.00 0.00 38.32 38.40 1cbm h ASN 139 CO -0.04 0.84 -0.34 0.00 -0.37 0.00 0.00 177.43 177.51 1cbm h ALA 140 N 1.26 0.54 -0.18 1.57 0.00 -0.69 -2.73 119.26 119.04 1cbm h ALA 140 Ca 0.18 -0.44 -0.03 0.00 0.00 0.00 0.00 54.91 54.63 1cbm h ALA 140 Cb 0.35 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 1cbm h ALA 140 CO 0.00 0.61 -0.02 -0.07 0.00 0.00 0.00 179.25 179.77 1cbm h LEU 141 N 0.69 0.24 -0.97 0.00 3.38 -0.87 -2.73 115.31 115.05 1cbm h LEU 141 Ca 0.06 -0.03 0.00 0.00 0.09 0.00 0.00 57.88 58.00 1cbm h LEU 141 Cb 0.93 -0.06 0.00 0.00 0.09 0.00 0.00 40.66 41.62 1cbm h LEU 141 CO 0.09 0.31 0.00 0.00 0.09 0.00 0.00 178.44 178.92 1cbm n ALA 142 N -2.50 2.56 -0.34 1.53 0.00 -0.76 -4.44 120.51 116.56 1cbm n ALA 142 Ca -0.00 -0.46 0.27 0.00 0.00 0.00 0.00 53.44 53.25 1cbm n ALA 142 Cb 0.19 -1.15 0.57 0.00 0.00 0.00 0.00 19.45 19.05 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 2.20 0.54 0.00 0.00 6.17 -1.19 0.20 115.15 123.07 1cbm h HIS 143 Ca 0.00 0.02 0.00 0.00 0.71 0.00 0.00 60.37 61.10 1cbm h HIS 143 Cb 0.47 -0.15 0.00 0.00 2.52 0.00 0.00 27.41 30.25 1cbm h HIS 143 CO 0.03 0.01 0.00 0.87 0.71 0.00 0.00 177.93 179.55 1cbm h LYS 144 N 0.29 0.00 -0.00 5.26 1.79 -1.84 -1.55 116.57 120.52 1cbm h LYS 144 Ca 0.63 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 59.10 1cbm h LYS 144 Cb 1.79 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 32.44 1cbm h LYS 144 CO -0.28 0.00 -0.65 0.66 -1.08 0.00 0.00 179.45 178.11 1cbm n TYR 145 N -2.32 0.00 1.99 -1.35 4.01 0.71 -5.00 117.16 115.20 1cbm n TYR 145 Ca 0.01 0.00 0.16 0.00 -0.16 0.00 0.00 57.90 57.91 1cbm n TYR 145 Cb 0.20 -0.12 0.94 0.00 -0.31 0.00 0.00 39.34 40.05 1cbm n TYR 145 CO 0.00 0.00 0.00 0.72 -0.46 0.00 0.00 176.86 177.12