#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jhb n GLN 3 N 0.00 0.00 0.25 0.00 6.02 -1.26 -4.66 117.38 117.73 1jhb n GLN 3 Ca 0.00 0.00 0.17 0.00 -0.01 0.00 0.00 57.00 57.16 1jhb n GLN 3 Cb 0.00 -0.08 0.84 0.00 1.02 0.00 0.00 30.24 32.03 1jhb n GLN 3 CO 0.00 0.00 0.00 0.93 -1.01 0.00 0.00 177.06 176.98 1jhb h GLU 4 N 0.00 0.00 -0.69 -1.09 3.07 -2.02 0.48 114.58 114.33 1jhb h GLU 4 Ca 0.00 0.00 0.12 0.00 -0.50 0.00 0.00 59.36 58.98 1jhb h GLU 4 Cb 0.05 0.00 -0.08 0.00 -0.84 0.00 0.00 28.75 27.88 1jhb h GLU 4 CO 0.00 0.00 0.26 0.35 -1.40 0.00 0.00 179.01 178.22 1jhb h PHE 5 N 0.00 0.45 0.02 4.33 3.04 -1.98 0.58 116.94 123.38 1jhb h PHE 5 Ca 0.00 0.03 -0.00 0.00 3.98 0.00 0.00 57.97 61.98 1jhb h PHE 5 Cb 0.14 -0.10 0.00 0.00 2.56 0.00 0.00 35.95 38.55 1jhb h PHE 5 CO 0.00 0.08 -0.01 0.28 -2.02 0.00 0.00 178.31 176.64 1jhb h VAL 6 N 0.43 0.00 0.00 1.41 2.07 -1.55 -3.33 116.25 115.27 1jhb h VAL 6 Ca 0.36 -0.95 0.00 0.00 0.82 0.00 0.00 66.70 66.93 1jhb h VAL 6 Cb 0.51 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.28 1jhb h VAL 6 CO -0.36 0.00 0.00 -3.20 0.02 0.00 0.00 177.57 174.03 1jhb n ASN 7 N -4.73 0.27 -0.00 0.57 5.15 0.01 -1.51 115.26 115.02 1jhb n ASN 7 Ca -0.00 0.57 0.07 0.00 -0.60 0.00 0.00 54.58 54.61 1jhb n ASN 7 Cb 0.01 -0.62 -0.10 0.00 -0.53 0.00 0.00 39.78 38.54 1jhb n ASN 7 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1jhb h LYS 9 N 0.00 -0.80 -7.09 0.00 1.79 -1.37 -3.44 116.57 105.65 1jhb h LYS 9 Ca 0.00 0.05 -0.50 0.00 -2.18 0.00 0.00 60.65 58.03 1jhb h LYS 9 Cb 0.52 0.18 0.07 0.00 -1.58 0.00 0.00 32.23 31.42 1jhb h LYS 9 CO 0.00 -0.49 0.42 0.42 -1.08 0.00 0.00 179.45 178.72 1jhb s ILE 10 N -5.19 3.28 0.25 1.86 1.01 -1.19 -5.02 121.20 116.19 1jhb s ILE 10 Ca -0.16 0.77 -0.03 0.00 0.00 0.00 0.00 60.65 61.24 1jhb s ILE 10 Cb 0.02 -3.30 -0.02 0.00 0.01 0.00 0.00 42.46 39.17 1jhb s ILE 10 CO 0.53 -0.19 0.29 0.00 0.00 0.00 0.00 174.94 175.57 1jhb s GLN 11 N -3.35 1.47 0.00 2.79 -2.07 -1.26 -4.97 119.66 112.26 1jhb s GLN 11 Ca 0.71 -1.60 0.00 0.00 -1.82 0.00 0.00 55.36 52.66 1jhb s GLN 11 Cb -0.22 0.36 0.00 0.00 -1.09 0.00 0.00 33.01 32.05 1jhb s GLN 11 CO 0.27 -0.55 0.55 -0.35 -1.32 0.00 0.00 175.29 173.89 1jhb n PRO 12 N -0.39 0.85 -0.10 9.60 -0.04 -1.26 -2.09 135.00 141.57 1jhb n PRO 12 Ca 0.02 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.48 1jhb n PRO 12 Cb 0.64 -1.31 0.00 0.00 -0.04 0.00 0.00 33.50 32.79 1jhb n PRO 12 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1jhb n GLY 13 N 0.15 -0.92 3.70 0.55 0.00 -1.26 -4.55 105.19 102.86 1jhb n GLY 13 Ca 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.71 1jhb n GLY 13 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1jhb s LYS 14 N 0.00 2.66 -0.88 1.61 2.20 -0.89 -4.88 119.74 119.56 1jhb s LYS 14 Ca 0.00 -0.76 -0.10 0.00 -0.36 0.00 0.00 55.97 54.75 1jhb s LYS 14 Cb 0.00 -2.60 0.23 0.00 -1.51 0.00 0.00 37.83 33.95 1jhb s LYS 14 CO 0.00 0.56 0.82 0.08 -0.36 0.00 0.00 175.35 176.45 1jhb s VAL 15 N -1.27 5.37 0.19 4.02 1.01 0.58 -0.80 120.40 129.50 1jhb s VAL 15 Ca 0.25 -2.92 -0.11 0.00 0.00 0.00 0.00 61.98 59.20 1jhb s VAL 15 Cb -0.12 -4.30 -0.07 0.00 0.00 0.00 0.00 36.38 31.89 1jhb s VAL 15 CO 0.17 -1.06 0.54 -0.69 0.00 0.00 0.00 175.10 174.06 1jhb s VAL 16 N -0.39 4.92 -0.14 2.92 1.01 -0.46 -1.18 120.40 127.08 1jhb s VAL 16 Ca 0.22 0.60 -0.01 0.00 0.00 0.00 0.00 61.98 62.78 1jhb s VAL 16 Cb -0.11 -3.66 0.04 0.00 0.00 0.00 0.00 36.38 32.65 1jhb s VAL 16 CO -0.08 0.06 -0.02 -0.69 0.00 0.00 0.00 175.10 174.36 1jhb s VAL 17 N -1.67 0.79 -0.04 2.92 1.01 0.07 -0.33 120.40 123.16 1jhb s VAL 17 Ca 0.43 -0.37 -0.29 0.00 0.00 0.00 0.00 61.98 61.76 1jhb s VAL 17 Cb -0.13 -1.00 -0.03 0.00 0.00 0.00 0.00 36.38 35.22 1jhb s VAL 17 CO 0.20 0.13 0.94 -0.36 0.00 0.00 0.00 175.10 176.02 1jhb s PHE 18 N 1.78 3.61 0.28 5.22 0.08 -0.79 -0.26 117.98 127.90 1jhb s PHE 18 Ca 0.02 1.60 0.00 0.00 0.12 0.00 0.00 56.93 58.67 1jhb s PHE 18 Cb -0.14 -3.08 -0.02 0.00 -0.57 0.00 0.00 43.02 39.20 1jhb s PHE 18 CO -0.07 -0.05 0.30 0.96 -0.10 0.00 0.00 175.22 176.26 1jhb s ILE 19 N 1.21 0.00 0.01 0.64 -4.36 -0.04 -1.61 121.20 117.05 1jhb s ILE 19 Ca 0.49 -1.84 0.01 0.00 -0.26 0.00 0.00 60.65 59.05 1jhb s ILE 19 Cb -0.20 -2.50 -0.01 0.00 1.25 0.00 0.00 42.46 41.00 1jhb s ILE 19 CO 0.24 0.00 -0.04 -1.59 0.24 0.00 0.00 174.94 173.79 1jhb s LYS 20 N -3.63 0.31 0.37 0.37 -2.85 -1.26 -1.50 119.74 111.55 1jhb s LYS 20 Ca 0.36 -0.37 0.10 0.00 -1.00 0.00 0.00 55.97 55.05 1jhb s LYS 20 Cb 0.03 -0.15 0.71 0.00 -2.06 0.00 0.00 37.83 36.36 1jhb s LYS 20 CO 0.19 0.03 1.86 -1.00 0.10 0.00 0.00 175.35 176.53 1jhb h PRO 21 N 5.37 0.18 -0.38 1.78 0.13 -2.00 -2.79 132.00 134.29 1jhb h PRO 21 Ca -0.30 -0.06 -0.08 0.00 -0.87 0.00 0.00 66.00 64.70 1jhb h PRO 21 Cb 1.20 -0.02 -0.02 0.00 0.13 0.00 0.00 31.00 32.30 1jhb h PRO 21 CO 0.46 0.42 -0.09 1.79 -0.23 0.00 0.00 178.00 180.35 1jhb h THR 22 N 0.17 1.24 -2.35 1.56 1.35 -2.03 -3.44 112.91 109.41 1jhb h THR 22 Ca 0.03 -1.06 -0.54 0.00 -0.55 0.00 0.00 66.41 64.28 1jhb h THR 22 Cb 0.52 1.05 0.01 0.00 -1.73 0.00 0.00 68.15 68.00 1jhb h THR 22 CO 0.04 0.36 1.25 0.00 -0.25 0.00 0.00 175.52 176.92 1jhb h PRO 24 N 11.06 0.00 -0.14 0.00 0.13 -1.89 -2.22 132.00 138.94 1jhb h PRO 24 Ca -0.47 0.00 -0.22 0.00 -0.87 0.00 0.00 66.00 64.44 1jhb h PRO 24 Cb 1.23 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.37 1jhb h PRO 24 CO 0.95 0.01 -0.78 1.88 -0.23 0.00 0.00 178.00 179.83 1jhb h TYR 25 N 0.00 1.02 -0.06 1.56 -1.99 -1.93 -1.20 116.97 114.37 1jhb h TYR 25 Ca -0.00 -0.45 -0.00 0.00 2.00 0.00 0.00 58.73 60.28 1jhb h TYR 25 Cb 0.51 -0.16 -0.00 0.00 2.00 0.00 0.00 36.73 39.08 1jhb h TYR 25 CO 0.00 1.28 0.03 0.00 -0.00 0.00 0.00 178.16 179.47 1jhb h ARG 27 N 0.05 0.45 0.18 0.00 2.43 -1.26 0.48 114.38 116.71 1jhb h ARG 27 Ca 0.02 -0.03 0.01 0.00 -0.81 0.00 0.00 59.98 59.17 1jhb h ARG 27 Cb 0.02 -0.10 -0.02 0.00 -0.42 0.00 0.00 29.97 29.45 1jhb h ARG 27 CO -0.00 0.30 -0.24 -0.09 -1.51 0.00 0.00 179.97 178.42 1jhb h ARG 28 N 0.46 -0.46 -0.99 0.20 2.43 -1.11 -1.97 114.38 112.95 1jhb h ARG 28 Ca 0.21 0.03 0.17 0.00 -0.81 0.00 0.00 59.98 59.59 1jhb h ARG 28 Cb 0.13 0.11 -0.10 0.00 -0.42 0.00 0.00 29.97 29.69 1jhb h ARG 28 CO -0.16 -0.31 0.61 0.00 -1.51 0.00 0.00 179.97 178.61 1jhb h ALA 29 N 0.23 1.71 -0.00 2.80 0.00 -0.38 0.16 119.26 123.78 1jhb h ALA 29 Ca 0.01 0.06 0.02 0.00 0.00 0.00 0.00 54.91 55.00 1jhb h ALA 29 Cb 0.47 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 18.12 1jhb h ALA 29 CO -0.09 -0.04 -0.14 1.96 0.00 0.00 0.00 179.25 180.94 1jhb h GLN 30 N 0.77 -0.22 0.45 0.00 7.50 -0.47 0.23 115.11 123.37 1jhb h GLN 30 Ca 0.54 0.01 -0.02 0.00 0.50 0.00 0.00 58.65 59.69 1jhb h GLN 30 Cb 0.83 0.05 0.00 0.00 0.05 0.00 0.00 27.48 28.42 1jhb h GLN 30 CO -0.32 -0.15 -0.22 1.49 -1.50 0.00 0.00 178.83 178.13 1jhb h GLU 31 N -0.23 -0.58 -0.73 1.46 4.81 -0.36 0.27 114.58 119.22 1jhb h GLU 31 Ca 0.05 0.04 0.16 0.00 -0.13 0.00 0.00 59.36 59.48 1jhb h GLU 31 Cb 0.29 0.13 -0.12 0.00 0.63 0.00 0.00 28.75 29.68 1jhb h GLU 31 CO -0.14 -0.33 0.06 0.82 -0.73 0.00 0.00 179.01 178.69 1jhb h ILE 32 N -0.73 0.41 0.10 2.32 2.04 -0.79 -0.59 117.51 120.27 1jhb h ILE 32 Ca -0.06 -0.05 -0.22 0.00 1.00 0.00 0.00 64.86 65.52 1jhb h ILE 32 Cb 0.52 0.25 0.02 0.00 -0.74 0.00 0.00 36.82 36.88 1jhb h ILE 32 CO 0.10 0.03 -0.93 -0.07 0.00 0.00 0.00 178.15 177.27 1jhb h LEU 33 N 0.15 0.65 -2.61 1.44 3.38 -0.78 -3.28 115.31 114.25 1jhb h LEU 33 Ca 0.40 -0.85 -0.00 0.00 0.09 0.00 0.00 57.88 57.51 1jhb h LEU 33 Cb 0.70 -0.20 -0.00 0.00 0.09 0.00 0.00 40.66 41.25 1jhb h LEU 33 CO -0.60 1.44 -0.01 0.28 0.09 0.00 0.00 178.44 179.63 1jhb h SER 34 N -0.05 0.00 0.80 -0.43 0.02 0.35 -2.77 113.55 111.46 1jhb h SER 34 Ca -0.15 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.80 1jhb h SER 34 Cb 1.67 0.00 0.00 0.00 0.14 0.00 0.00 62.40 64.21 1jhb h SER 34 CO 0.18 0.01 0.00 0.00 -1.14 0.00 0.00 176.83 175.88 1jhb n GLN 35 N -3.34 0.07 -3.75 3.45 6.02 -0.30 -4.68 117.38 114.85 1jhb n GLN 35 Ca -0.03 0.22 -0.36 0.00 -0.01 0.00 0.00 57.00 56.82 1jhb n GLN 35 Cb 0.11 -1.61 -0.07 0.00 1.02 0.00 0.00 30.24 29.69 1jhb n GLN 35 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 177.06 175.54 1jhb s LEU 36 N -3.49 4.28 -1.22 1.08 1.43 -1.05 -5.01 118.68 114.70 1jhb s LEU 36 Ca 0.09 0.37 -0.20 0.00 -1.03 0.00 0.00 54.13 53.35 1jhb s LEU 36 Cb 0.12 -2.14 0.02 0.00 0.03 0.00 0.00 46.19 44.23 1jhb s LEU 36 CO 0.40 0.25 1.77 -2.16 0.23 0.00 0.00 176.35 176.83 1jhb s PRO 37 N -0.11 3.48 0.17 1.29 0.04 -1.26 -4.93 135.00 133.68 1jhb s PRO 37 Ca 0.12 -1.59 0.04 0.00 0.04 0.00 0.00 61.00 59.60 1jhb s PRO 37 Cb -0.12 -5.42 -0.04 0.00 0.04 0.00 0.00 34.50 28.97 1jhb s PRO 37 CO 0.01 -2.76 0.23 0.42 0.04 0.00 0.00 177.00 174.95 1jhb s ILE 38 N 6.37 4.94 -0.10 0.56 1.01 -1.26 -3.67 121.20 129.05 1jhb s ILE 38 Ca 0.58 -0.92 -0.37 0.00 0.00 0.00 0.00 60.65 59.93 1jhb s ILE 38 Cb 0.02 -3.56 -0.15 0.00 0.01 0.00 0.00 42.46 38.78 1jhb s ILE 38 CO 0.07 -0.15 1.68 0.29 0.00 0.00 0.00 174.94 176.83 1jhb n LYS 39 N -0.62 1.54 -1.37 2.79 5.02 0.11 -4.90 118.16 120.72 1jhb n LYS 39 Ca -0.08 0.56 -0.32 0.00 -2.02 0.00 0.00 58.31 56.45 1jhb n LYS 39 Cb 0.55 -2.29 0.09 0.00 -0.02 0.00 0.00 35.03 33.36 1jhb n LYS 39 CO 0.00 0.00 0.00 -1.14 -0.52 0.00 0.00 177.40 175.74 1jhb s GLN 40 N 2.75 2.20 0.00 1.97 2.00 -1.26 -2.30 119.66 125.02 1jhb s GLN 40 Ca 0.92 1.44 0.00 0.00 -2.00 0.00 0.00 55.36 55.71 1jhb s GLN 40 Cb -0.90 -1.87 0.00 0.00 0.80 0.00 0.00 33.01 31.04 1jhb s GLN 40 CO 0.55 -1.72 0.00 0.41 -0.50 0.00 0.00 175.29 174.03 1jhb n GLY 41 N -0.39 2.50 0.19 2.59 0.00 -1.26 -4.77 105.19 104.05 1jhb n GLY 41 Ca 0.11 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.99 1jhb n GLY 41 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 1jhb h LEU 42 N 0.00 0.68 -8.46 0.99 3.38 -1.80 -3.42 115.31 106.68 1jhb h LEU 42 Ca 0.00 -0.46 -0.59 0.00 0.09 0.00 0.00 57.88 56.92 1jhb h LEU 42 Cb 0.00 -0.20 -0.11 0.00 0.09 0.00 0.00 40.66 40.44 1jhb h LEU 42 CO 0.00 1.23 0.75 -0.22 0.09 0.00 0.00 178.44 180.29 1jhb s LEU 43 N -8.11 3.82 -0.21 1.67 1.98 -1.26 -0.31 118.68 116.27 1jhb s LEU 43 Ca -0.08 -0.34 0.01 0.00 -2.89 0.00 0.00 54.13 50.84 1jhb s LEU 43 Cb 0.09 -2.81 0.05 0.00 0.66 0.00 0.00 46.19 44.18 1jhb s LEU 43 CO 0.87 -1.42 -0.11 -0.70 -1.89 0.00 0.00 176.35 173.10 1jhb s GLU 44 N 4.52 2.09 -0.53 1.98 2.12 -0.32 -5.01 118.70 123.55 1jhb s GLU 44 Ca 0.33 -0.95 -0.26 0.00 0.36 0.00 0.00 54.97 54.45 1jhb s GLU 44 Cb -0.11 -2.54 0.03 0.00 0.26 0.00 0.00 34.13 31.78 1jhb s GLU 44 CO 0.19 -0.46 1.01 -0.06 -0.54 0.00 0.00 175.26 175.40 1jhb s PHE 45 N 1.33 2.78 -0.47 5.30 0.08 -1.26 -0.75 117.98 124.99 1jhb s PHE 45 Ca -0.03 0.24 -0.17 0.00 0.12 0.00 0.00 56.93 57.09 1jhb s PHE 45 Cb -0.17 -4.18 0.06 0.00 -0.57 0.00 0.00 43.02 38.16 1jhb s PHE 45 CO -0.08 -1.34 0.46 0.08 -0.10 0.00 0.00 175.22 174.25 1jhb s VAL 46 N 4.18 5.11 0.23 -0.44 1.01 0.64 -4.96 120.40 126.16 1jhb s VAL 46 Ca 0.36 -0.80 -0.31 0.00 0.00 0.00 0.00 61.98 61.24 1jhb s VAL 46 Cb -0.10 -4.16 -0.10 0.00 0.00 0.00 0.00 36.38 32.01 1jhb s VAL 46 CO 0.23 -0.62 1.53 -0.62 0.00 0.00 0.00 175.10 175.62 1jhb s ASP 47 N 2.50 6.56 -0.01 3.32 2.15 -1.26 -0.86 116.67 129.07 1jhb s ASP 47 Ca 0.08 2.72 0.15 0.00 0.43 0.00 0.00 52.55 55.93 1jhb s ASP 47 Cb -0.22 -2.61 -0.19 0.00 -0.30 0.00 0.00 42.92 39.60 1jhb s ASP 47 CO 0.09 -0.80 0.51 2.30 -0.17 0.00 0.00 175.17 177.10 1jhb n ILE 48 N 2.94 0.00 1.23 4.11 -5.35 -0.56 -4.29 119.36 117.44 1jhb n ILE 48 Ca 0.10 -0.23 0.13 0.00 -0.27 0.00 0.00 62.75 62.49 1jhb n ILE 48 Cb 0.39 0.68 0.47 0.00 -1.74 0.00 0.00 39.64 39.44 1jhb n ILE 48 CO 0.00 0.00 0.00 1.07 -1.76 0.00 0.00 176.55 175.86 1jhb n THR 49 N -1.60 0.00 -0.66 7.28 5.66 -1.26 -2.79 114.28 120.90 1jhb n THR 49 Ca 0.01 -0.06 -0.40 0.00 -3.05 0.00 0.00 64.05 60.55 1jhb n THR 49 Cb 0.29 0.08 -0.09 0.00 -1.55 0.00 0.00 70.33 69.06 1jhb n THR 49 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1jhb n ALA 50 N -1.03 1.74 -0.22 1.79 0.00 -1.26 -4.51 120.51 117.03 1jhb n ALA 50 Ca 0.11 -2.63 0.00 0.00 0.00 0.00 0.00 53.44 50.92 1jhb n ALA 50 Cb 0.32 -3.58 0.00 0.00 0.00 0.00 0.00 19.45 16.18 1jhb n ALA 50 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1jhb n THR 51 N 6.42 0.00 -0.64 0.00 -2.24 -1.26 -4.76 114.28 111.81 1jhb n THR 51 Ca 0.44 0.00 0.09 0.00 -2.27 0.00 0.00 64.05 62.31 1jhb n THR 51 Cb 0.37 -0.22 0.36 0.00 -2.10 0.00 0.00 70.33 68.74 1jhb n THR 51 CO 0.00 0.00 0.00 0.59 -0.57 0.00 0.00 175.07 175.09 1jhb n ASN 52 N 0.00 4.78 -1.61 3.42 3.02 -1.25 -4.95 115.26 118.68 1jhb n ASN 52 Ca 0.00 -2.47 -0.00 0.00 -0.03 0.00 0.00 54.58 52.08 1jhb n ASN 52 Cb 0.00 -0.58 0.00 0.00 -0.61 0.00 0.00 39.78 38.59 1jhb n ASN 52 CO 0.00 0.00 0.00 1.41 -2.62 0.00 0.00 177.26 176.05 1jhb n HIS 53 N 1.08 -0.34 -0.13 3.10 8.25 -1.24 -4.79 115.22 121.16 1jhb n HIS 53 Ca 0.26 0.15 -0.09 0.00 -0.26 0.00 0.00 57.72 57.78 1jhb n HIS 53 Cb 0.90 -1.72 -0.07 0.00 1.12 0.00 0.00 29.99 30.22 1jhb n HIS 53 CO 0.00 0.00 0.00 1.79 0.64 0.00 0.00 176.34 178.77 1jhb h THR 54 N 0.25 0.00 -0.58 1.59 1.35 -1.89 -2.41 112.91 111.23 1jhb h THR 54 Ca 0.00 0.00 0.11 0.00 -0.55 0.00 0.00 66.41 65.97 1jhb h THR 54 Cb 0.02 0.00 -0.11 0.00 -1.73 0.00 0.00 68.15 66.33 1jhb h THR 54 CO 0.01 0.00 -0.22 -1.13 -0.25 0.00 0.00 175.52 173.94 1jhb h ASN 55 N -0.22 -0.76 0.01 5.36 -0.73 -1.94 0.37 115.58 117.67 1jhb h ASN 55 Ca 0.06 0.19 -0.00 0.00 1.87 0.00 0.00 56.30 58.42 1jhb h ASN 55 Cb 0.37 0.44 0.00 0.00 0.27 0.00 0.00 38.32 39.40 1jhb h ASN 55 CO -0.43 -0.24 -0.00 -0.33 -0.37 0.00 0.00 177.43 176.05 1jhb h GLU 56 N -0.07 -0.01 -0.49 6.67 5.08 -1.89 0.18 114.58 124.05 1jhb h GLU 56 Ca 0.27 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.60 1jhb h GLU 56 Cb 0.49 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.72 1jhb h GLU 56 CO -0.63 -0.00 0.19 0.82 -1.00 0.00 0.00 179.01 178.38 1jhb h ILE 57 N -0.02 1.18 0.19 3.13 2.04 -0.74 -0.52 117.51 122.77 1jhb h ILE 57 Ca -0.00 -0.59 -0.30 0.00 1.00 0.00 0.00 64.86 64.97 1jhb h ILE 57 Cb 0.02 0.61 0.02 0.00 -0.74 0.00 0.00 36.82 36.73 1jhb h ILE 57 CO 0.00 0.23 -1.36 1.56 0.00 0.00 0.00 178.15 178.58 1jhb h GLN 58 N 0.69 0.39 -0.28 2.37 4.20 0.42 1.00 115.11 123.90 1jhb h GLN 58 Ca 0.17 -0.67 -0.03 0.00 0.06 0.00 0.00 58.65 58.18 1jhb h GLN 58 Cb 0.15 0.25 -0.01 0.00 0.30 0.00 0.00 27.48 28.17 1jhb h GLN 58 CO -0.01 1.32 0.07 0.22 -0.67 0.00 0.00 178.83 179.76 1jhb h ASP 59 N 0.11 0.42 -0.46 1.46 3.58 -0.51 -0.29 116.42 120.72 1jhb h ASP 59 Ca -0.19 -0.22 -0.01 0.00 0.42 0.00 0.00 57.03 57.02 1jhb h ASP 59 Cb 2.06 -0.11 -0.02 0.00 1.72 0.00 0.00 39.33 42.98 1jhb h ASP 59 CO 0.23 0.53 0.26 0.22 -2.88 0.00 0.00 179.24 177.60 1jhb h TYR 60 N 0.28 0.64 -0.95 0.28 3.20 -1.05 -1.75 116.97 117.62 1jhb h TYR 60 Ca 0.09 -0.01 0.06 0.00 3.14 0.00 0.00 58.73 62.01 1jhb h TYR 60 Cb 0.27 -0.20 -0.06 0.00 1.54 0.00 0.00 36.73 38.28 1jhb h TYR 60 CO 0.01 0.47 0.62 -0.07 -1.64 0.00 0.00 178.16 177.55 1jhb h LEU 61 N 0.61 0.97 -0.82 2.82 3.38 -0.54 0.22 115.31 121.94 1jhb h LEU 61 Ca 0.16 0.01 0.01 0.00 0.09 0.00 0.00 57.88 58.15 1jhb h LEU 61 Cb 0.05 -0.20 -0.04 0.00 0.09 0.00 0.00 40.66 40.55 1jhb h LEU 61 CO -0.03 0.62 0.54 -0.61 0.09 0.00 0.00 178.44 179.05 1jhb h GLN 62 N 1.10 1.09 0.71 1.13 -0.00 -0.60 0.81 115.11 119.35 1jhb h GLN 62 Ca 0.41 -0.07 -0.03 0.00 -0.00 0.00 0.00 58.65 58.95 1jhb h GLN 62 Cb 0.18 -0.24 0.01 0.00 0.00 0.00 0.00 27.48 27.42 1jhb h GLN 62 CO -0.16 0.73 -0.34 0.37 0.00 0.00 0.00 178.83 179.43 1jhb h GLN 63 N 1.12 -0.92 -0.01 1.69 4.15 -0.35 -0.60 115.11 120.19 1jhb h GLN 63 Ca 0.30 0.06 -0.06 0.00 0.77 0.00 0.00 58.65 59.73 1jhb h GLN 63 Cb -0.12 0.21 -0.01 0.00 0.21 0.00 0.00 27.48 27.77 1jhb h GLN 63 CO -0.06 -0.59 -0.26 1.25 -1.93 0.00 0.00 178.83 177.24 1jhb h LEU 64 N -1.14 0.02 0.00 -2.39 5.85 -0.36 -3.34 115.31 113.96 1jhb h LEU 64 Ca -0.10 -0.01 0.00 0.00 0.84 0.00 0.00 57.88 58.62 1jhb h LEU 64 Cb 0.76 -0.01 0.00 0.00 0.37 0.00 0.00 40.66 41.78 1jhb h LEU 64 CO 0.16 0.28 -0.62 0.35 -0.34 0.00 0.00 178.44 178.28 1jhb n THR 65 N -4.22 0.00 0.00 1.05 -2.24 0.26 -5.06 114.28 104.06 1jhb n THR 65 Ca -0.02 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.76 1jhb n THR 65 Cb 0.32 -0.29 0.00 0.00 -2.10 0.00 0.00 70.33 68.26 1jhb n THR 65 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1jhb n GLY 66 N 1.86 0.84 3.21 3.38 0.00 -0.23 -5.03 105.19 109.22 1jhb n GLY 66 Ca 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.89 1jhb n GLY 66 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jhb s ALA 67 N -2.00 -0.75 -0.41 4.61 0.00 -1.24 -4.91 121.76 117.06 1jhb s ALA 67 Ca 0.00 0.58 0.23 0.00 0.00 0.00 0.00 51.96 52.77 1jhb s ALA 67 Cb 0.00 -0.23 0.23 0.00 0.00 0.00 0.00 23.12 23.13 1jhb s ALA 67 CO 0.00 -0.20 1.33 0.07 0.00 0.00 0.00 175.76 176.96 1jhb h ARG 68 N 4.82 0.00 -6.65 0.00 0.11 -1.84 -3.03 114.38 107.78 1jhb h ARG 68 Ca -0.28 0.00 -0.52 0.00 0.10 0.00 0.00 59.98 59.28 1jhb h ARG 68 Cb 1.18 0.00 0.03 0.00 1.11 0.00 0.00 29.97 32.29 1jhb h ARG 68 CO 0.35 0.00 0.62 0.95 0.10 0.00 0.00 179.97 181.99 1jhb s THR 69 N -3.26 3.38 0.42 0.08 -4.23 -1.26 -4.82 115.64 105.95 1jhb s THR 69 Ca 0.04 1.12 0.03 0.00 -1.18 0.00 0.00 61.69 61.71 1jhb s THR 69 Cb 0.09 -3.72 0.00 0.00 1.34 0.00 0.00 72.50 70.22 1jhb s THR 69 CO 0.72 0.16 0.61 0.68 -0.54 0.00 0.00 174.62 176.25 1jhb s VAL 70 N 0.17 3.72 0.90 2.29 -7.23 -1.26 -4.39 120.40 114.60 1jhb s VAL 70 Ca 0.56 -0.75 -0.11 0.00 -1.81 0.00 0.00 61.98 59.87 1jhb s VAL 70 Cb -0.35 -3.33 0.12 0.00 0.56 0.00 0.00 36.38 33.37 1jhb s VAL 70 CO 0.37 -0.19 1.05 -0.81 -0.31 0.00 0.00 175.10 175.21 1jhb n PRO 71 N -1.94 -0.29 -3.90 4.82 -0.04 -1.26 -4.66 135.00 127.72 1jhb n PRO 71 Ca 0.02 -0.02 -0.30 0.00 -0.04 0.00 0.00 63.50 63.16 1jhb n PRO 71 Cb 0.58 -2.31 -0.15 0.00 -0.04 0.00 0.00 33.50 31.58 1jhb n PRO 71 CO 0.00 0.00 0.00 1.03 -0.04 0.00 0.00 175.50 176.49 1jhb s ARG 72 N -4.36 1.34 -0.12 0.54 0.52 -0.63 -3.77 118.95 112.46 1jhb s ARG 72 Ca 0.67 -1.16 -0.28 0.00 -0.52 0.00 0.00 55.73 54.44 1jhb s ARG 72 Cb -0.24 -2.55 -0.01 0.00 0.52 0.00 0.00 34.95 32.66 1jhb s ARG 72 CO 0.58 -0.76 0.94 0.08 0.02 0.00 0.00 175.30 176.16 1jhb s VAL 73 N 1.37 4.83 -0.44 3.52 1.01 -0.97 -1.88 120.40 127.83 1jhb s VAL 73 Ca 0.01 1.90 -0.05 0.00 0.00 0.00 0.00 61.98 63.84 1jhb s VAL 73 Cb -0.18 -4.25 0.12 0.00 0.00 0.00 0.00 36.38 32.06 1jhb s VAL 73 CO -0.11 0.03 0.27 -0.36 0.00 0.00 0.00 175.10 174.92 1jhb s PHE 74 N 1.97 3.53 -0.47 5.22 0.40 0.56 -0.95 117.98 128.24 1jhb s PHE 74 Ca 0.45 -2.24 -0.26 0.00 -0.60 0.00 0.00 56.93 54.28 1jhb s PHE 74 Cb -0.18 -3.33 0.03 0.00 0.51 0.00 0.00 43.02 40.05 1jhb s PHE 74 CO 0.16 -0.98 0.98 0.42 0.70 0.00 0.00 175.22 176.51 1jhb s ILE 75 N 1.17 4.39 -1.00 0.64 1.09 -0.47 -1.36 121.20 125.66 1jhb s ILE 75 Ca 0.08 0.85 -0.15 0.00 -1.10 0.00 0.00 60.65 60.32 1jhb s ILE 75 Cb -0.24 -4.49 0.01 0.00 -1.06 0.00 0.00 42.46 36.68 1jhb s ILE 75 CO -0.03 -0.90 0.69 0.61 -0.10 0.00 0.00 174.94 175.21 1jhb n GLY 76 N 4.93 -1.10 1.71 6.18 0.00 0.02 -1.43 105.19 115.51 1jhb n GLY 76 Ca 0.07 0.48 -0.05 0.00 0.00 0.00 0.00 46.02 46.53 1jhb n GLY 76 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1jhb n LYS 77 N -3.59 -1.37 -3.47 1.61 4.81 -1.18 -4.52 118.16 110.45 1jhb n LYS 77 Ca -0.17 0.32 -0.40 0.00 -0.87 0.00 0.00 58.31 57.19 1jhb n LYS 77 Cb 0.61 -4.17 -0.10 0.00 0.02 0.00 0.00 35.03 31.39 1jhb n LYS 77 CO 0.00 0.00 0.00 0.34 1.17 0.00 0.00 177.40 178.91 1jhb s ASP 78 N -1.29 6.12 -0.34 3.14 2.15 -0.51 -5.04 116.67 120.89 1jhb s ASP 78 Ca 0.00 -0.30 -0.28 0.00 0.43 0.00 0.00 52.55 52.39 1jhb s ASP 78 Cb 0.00 -2.17 -0.02 0.00 -0.30 0.00 0.00 42.92 40.43 1jhb s ASP 78 CO 0.00 -0.28 1.87 0.00 -0.17 0.00 0.00 175.17 176.59 1jhb n ILE 80 N 7.46 0.10 0.00 0.00 -6.64 -0.12 -4.98 119.36 115.18 1jhb n ILE 80 Ca 0.24 -0.06 0.00 0.00 -1.77 0.00 0.00 62.75 61.16 1jhb n ILE 80 Cb 0.47 -0.27 0.00 0.00 -1.44 0.00 0.00 39.64 38.41 1jhb n ILE 80 CO 0.00 0.00 0.00 0.61 -1.77 0.00 0.00 176.55 175.39 1jhb n GLY 81 N 1.46 0.82 0.00 3.28 0.00 -1.25 -4.64 105.19 104.86 1jhb n GLY 81 Ca 0.06 -2.01 0.00 0.00 0.00 0.00 0.00 46.02 44.07 1jhb n GLY 81 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1jhb n GLY 82 N 0.00 0.72 0.35 -0.02 0.00 -1.26 -2.29 105.19 102.69 1jhb n GLY 82 Ca 0.00 -1.91 -0.04 0.00 0.00 0.00 0.00 46.02 44.07 1jhb n GLY 82 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jhb h SER 84 N 1.20 0.00 0.00 0.00 0.87 -1.94 -0.35 113.55 113.34 1jhb h SER 84 Ca 0.29 0.00 -0.11 0.00 -1.23 0.00 0.00 61.79 60.74 1jhb h SER 84 Cb 0.10 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 62.05 1jhb h SER 84 CO -0.04 0.20 -0.65 0.44 -0.53 0.00 0.00 176.83 176.25 1jhb h ASP 85 N 0.00 0.00 -1.01 6.23 3.32 -1.78 -3.32 116.42 119.85 1jhb h ASP 85 Ca -0.00 -0.58 0.29 0.00 0.02 0.00 0.00 57.03 56.76 1jhb h ASP 85 Cb 0.48 0.00 -0.13 0.00 0.22 0.00 0.00 39.33 39.90 1jhb h ASP 85 CO 0.03 1.16 0.59 0.25 -1.72 0.00 0.00 179.24 179.56 1jhb h LEU 86 N -1.00 0.58 -0.44 1.55 5.85 -1.07 -0.28 115.31 120.49 1jhb h LEU 86 Ca -0.17 0.16 0.08 0.00 0.84 0.00 0.00 57.88 58.79 1jhb h LEU 86 Cb 1.01 0.08 -0.07 0.00 0.37 0.00 0.00 40.66 42.05 1jhb h LEU 86 CO -0.10 -0.02 0.03 0.58 -0.34 0.00 0.00 178.44 178.59 1jhb h VAL 87 N 0.43 0.69 -0.27 1.05 2.07 -1.15 0.13 116.25 119.21 1jhb h VAL 87 Ca 0.69 -0.05 -0.07 0.00 0.82 0.00 0.00 66.70 68.09 1jhb h VAL 87 Cb 1.50 0.53 -0.01 0.00 -1.52 0.00 0.00 31.29 31.79 1jhb h VAL 87 CO -0.53 0.03 -0.09 0.28 0.02 0.00 0.00 177.57 177.28 1jhb h SER 88 N 0.15 0.55 -0.47 0.57 0.02 -1.17 0.13 113.55 113.33 1jhb h SER 88 Ca 0.22 -0.38 0.02 0.00 -0.84 0.00 0.00 61.79 60.81 1jhb h SER 88 Cb 0.31 -0.15 -0.02 0.00 0.14 0.00 0.00 62.40 62.67 1jhb h SER 88 CO -0.34 0.81 0.31 -0.07 -1.14 0.00 0.00 176.83 176.40 1jhb h LEU 89 N 0.29 0.49 0.39 5.07 4.07 -1.20 0.27 115.31 124.69 1jhb h LEU 89 Ca 0.07 -0.01 -0.02 0.00 0.08 0.00 0.00 57.88 58.00 1jhb h LEU 89 Cb 0.58 -0.12 0.00 0.00 1.08 0.00 0.00 40.66 42.21 1jhb h LEU 89 CO 0.03 0.34 -0.19 -0.61 -1.08 0.00 0.00 178.44 176.94 1jhb h GLN 90 N 0.57 -0.50 0.01 1.13 5.75 -0.25 0.19 115.11 122.00 1jhb h GLN 90 Ca 0.18 0.03 -0.00 0.00 -0.15 0.00 0.00 58.65 58.72 1jhb h GLN 90 Cb 0.03 0.11 0.00 0.00 1.07 0.00 0.00 27.48 28.70 1jhb h GLN 90 CO -0.04 -0.19 -0.01 0.37 -2.65 0.00 0.00 178.83 176.31 1jhb h GLN 91 N -0.92 -0.02 0.00 1.69 -0.00 -0.02 -0.41 115.11 115.43 1jhb h GLN 91 Ca -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.60 1jhb h GLN 91 Cb 0.55 0.00 0.00 0.00 0.00 0.00 0.00 27.48 28.03 1jhb h GLN 91 CO 0.09 0.39 0.00 0.45 0.00 0.00 0.00 178.83 179.76 1jhb n SER 92 N -4.90 0.31 -0.53 -0.69 2.88 0.89 -4.92 113.62 106.66 1jhb n SER 92 Ca -0.08 0.57 -0.07 0.00 -1.33 0.00 0.00 58.87 57.96 1jhb n SER 92 Cb 0.22 -0.64 -0.03 0.00 -0.75 0.00 0.00 64.21 63.01 1jhb n SER 92 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1jhb n GLY 93 N 0.11 0.86 0.26 0.46 0.00 -0.16 -4.88 105.19 101.83 1jhb n GLY 93 Ca 0.03 -0.33 0.06 0.00 0.00 0.00 0.00 46.02 45.78 1jhb n GLY 93 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 1jhb h GLU 94 N 0.18 0.12 -1.01 1.61 4.81 -0.99 -3.05 114.58 116.25 1jhb h GLU 94 Ca -0.14 -0.01 0.24 0.00 -0.13 0.00 0.00 59.36 59.31 1jhb h GLU 94 Cb 0.65 -0.02 -0.10 0.00 0.63 0.00 0.00 28.75 29.91 1jhb h GLU 94 CO 0.21 0.15 0.64 1.25 -0.73 0.00 0.00 179.01 180.52 1jhb h LEU 95 N 0.12 0.54 0.57 1.64 5.85 -1.11 0.26 115.31 123.18 1jhb h LEU 95 Ca 0.03 0.09 -0.03 0.00 0.84 0.00 0.00 57.88 58.81 1jhb h LEU 95 Cb 0.11 -0.01 0.01 0.00 0.37 0.00 0.00 40.66 41.14 1jhb h LEU 95 CO 0.00 0.14 -0.28 0.25 -0.34 0.00 0.00 178.44 178.22 1jhb h LEU 96 N 0.50 -0.65 -0.53 2.25 7.12 -1.77 0.21 115.31 122.44 1jhb h LEU 96 Ca 0.58 0.01 -0.02 0.00 0.13 0.00 0.00 57.88 58.57 1jhb h LEU 96 Cb 1.28 0.17 -0.02 0.00 -0.53 0.00 0.00 40.66 41.56 1jhb h LEU 96 CO -0.32 -0.44 0.25 0.74 -0.13 0.00 0.00 178.44 178.54 1jhb h THR 97 N -0.80 1.20 -0.92 1.05 2.02 -1.52 -0.74 112.91 113.20 1jhb h THR 97 Ca -0.08 -0.57 0.05 0.00 0.77 0.00 0.00 66.41 66.57 1jhb h THR 97 Cb 0.60 0.60 -0.06 0.00 -1.74 0.00 0.00 68.15 67.56 1jhb h THR 97 CO 0.13 0.23 0.60 -0.09 0.37 0.00 0.00 175.52 176.76 1jhb h ARG 98 N 0.71 1.08 0.09 6.66 1.12 -0.71 0.14 114.38 123.46 1jhb h ARG 98 Ca 0.18 -0.06 -0.00 0.00 -1.11 0.00 0.00 59.98 58.98 1jhb h ARG 98 Cb 0.13 -0.24 0.00 0.00 -0.01 0.00 0.00 29.97 29.85 1jhb h ARG 98 CO -0.02 0.71 -0.04 -0.07 -3.11 0.00 0.00 179.97 177.44 1jhb h LEU 99 N 1.11 -0.11 -2.14 3.80 3.38 -0.37 -3.14 115.31 117.84 1jhb h LEU 99 Ca 0.38 -0.36 0.08 0.00 0.09 0.00 0.00 57.88 58.06 1jhb h LEU 99 Cb 0.08 0.03 -0.01 0.00 0.09 0.00 0.00 40.66 40.85 1jhb h LEU 99 CO -0.12 0.32 0.28 0.11 0.09 0.00 0.00 178.44 179.12 1jhb h LYS 100 N -0.56 0.00 -1.11 1.13 1.57 -0.41 0.81 116.57 118.01 1jhb h LYS 100 Ca -0.01 0.00 0.31 0.00 -1.87 0.00 0.00 60.65 59.07 1jhb h LYS 100 Cb 0.46 0.00 -0.10 0.00 0.08 0.00 0.00 32.23 32.67 1jhb h LYS 100 CO 0.02 0.00 0.71 0.37 -0.57 0.00 0.00 179.45 179.99 1jhb h GLN 101 N 0.00 0.30 -0.01 3.15 5.75 -0.70 -1.72 115.11 121.87 1jhb h GLN 101 Ca 0.12 -0.02 0.00 0.00 -0.15 0.00 0.00 58.65 58.61 1jhb h GLN 101 Cb 0.68 -0.07 0.00 0.00 1.07 0.00 0.00 27.48 29.16 1jhb h GLN 101 CO -0.00 0.20 -0.60 0.44 -2.65 0.00 0.00 178.83 176.21 1jhb n ILE 102 N -4.63 0.00 -1.96 2.39 -5.35 0.27 -5.02 119.36 105.07 1jhb n ILE 102 Ca 0.28 -0.20 -0.01 0.00 -0.27 0.00 0.00 62.75 62.55 1jhb n ILE 102 Cb 1.02 1.18 0.00 0.00 -1.74 0.00 0.00 39.64 40.10 1jhb n ILE 102 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1jhb n GLY 103 N 1.42 -2.14 1.90 3.28 0.00 -0.65 -4.58 105.19 104.42 1jhb n GLY 103 Ca 0.08 0.19 0.00 0.00 0.00 0.00 0.00 46.02 46.29 1jhb n GLY 103 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jhb n ALA 104 N -0.09 2.99 -1.76 4.61 0.00 -1.25 -4.87 120.51 120.14 1jhb n ALA 104 Ca 0.02 0.00 -0.36 0.00 0.00 0.00 0.00 53.44 53.10 1jhb n ALA 104 Cb 0.08 0.00 0.02 0.00 0.00 0.00 0.00 19.45 19.55 1jhb n ALA 104 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1jhb s LEU 105 N -4.97 3.79 0.00 0.00 2.01 -1.26 0.05 118.68 118.30 1jhb s LEU 105 Ca 0.00 2.38 0.00 0.00 0.01 0.00 0.00 54.13 56.52 1jhb s LEU 105 Cb 0.00 -4.47 0.00 0.00 0.01 0.00 0.00 46.19 41.73 1jhb s LEU 105 CO 0.00 -1.36 0.29 1.67 1.01 0.00 0.00 176.35 177.97