#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jf3 s LEU 2 N 0.00 2.20 0.75 0.99 1.02 -1.26 -4.99 118.68 117.39 1jf3 s LEU 2 Ca 0.00 -0.52 -0.11 0.00 0.02 0.00 0.00 54.13 53.52 1jf3 s LEU 2 Cb 0.00 -1.34 0.04 0.00 0.02 0.00 0.00 46.19 44.91 1jf3 s LEU 2 CO 0.00 0.28 1.08 -0.94 0.02 0.00 0.00 176.35 176.79 1jf3 s SER 3 N -1.03 4.88 0.44 2.29 1.04 -1.26 -4.84 113.70 115.21 1jf3 s SER 3 Ca 0.11 1.50 0.11 0.00 0.48 0.00 0.00 55.95 58.16 1jf3 s SER 3 Cb -0.10 -2.30 0.99 0.00 0.10 0.00 0.00 66.02 64.71 1jf3 s SER 3 CO 0.01 -1.75 2.05 0.00 0.98 0.00 0.00 173.24 174.53 1jf3 h ALA 4 N -0.93 1.88 -0.23 5.32 0.00 -2.00 -1.68 119.26 121.60 1jf3 h ALA 4 Ca -0.45 -0.02 -0.16 0.00 0.00 0.00 0.00 54.91 54.28 1jf3 h ALA 4 Cb 1.24 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.92 1jf3 h ALA 4 CO 0.57 0.06 -0.51 0.00 0.00 0.00 0.00 179.25 179.37 1jf3 h ALA 5 N 1.77 0.66 -0.17 0.00 0.00 -1.99 -2.33 119.26 117.19 1jf3 h ALA 5 Ca 0.17 -0.50 -0.05 0.00 0.00 0.00 0.00 54.91 54.53 1jf3 h ALA 5 Cb 0.18 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.87 1jf3 h ALA 5 CO -0.04 0.68 -0.10 1.96 0.00 0.00 0.00 179.25 181.75 1jf3 h GLN 6 N 0.52 0.37 -0.44 0.00 4.20 -1.75 -2.12 115.11 115.90 1jf3 h GLN 6 Ca 0.02 -0.17 -0.00 0.00 0.06 0.00 0.00 58.65 58.56 1jf3 h GLN 6 Cb 1.07 -0.01 -0.02 0.00 0.30 0.00 0.00 27.48 28.82 1jf3 h GLN 6 CO 0.10 0.69 0.26 0.00 -0.67 0.00 0.00 178.83 179.21 1jf3 h ARG 7 N 0.05 0.59 -0.34 1.46 3.08 -1.36 -0.44 114.38 117.42 1jf3 h ARG 7 Ca 0.04 -0.05 -0.17 0.00 0.07 0.00 0.00 59.98 59.87 1jf3 h ARG 7 Cb 0.59 -0.13 -0.00 0.00 0.08 0.00 0.00 29.97 30.51 1jf3 h ARG 7 CO 0.03 0.42 -0.44 0.37 -1.07 0.00 0.00 179.97 179.28 1jf3 h GLN 8 N 0.60 0.90 -0.36 0.04 -0.00 -1.34 -0.57 115.11 114.37 1jf3 h GLN 8 Ca 0.16 -0.51 -0.08 0.00 -0.00 0.00 0.00 58.65 58.22 1jf3 h GLN 8 Cb -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 27.48 27.49 1jf3 h GLN 8 CO -0.03 1.15 -0.07 0.28 0.00 0.00 0.00 178.83 180.16 1jf3 h VAL 9 N 0.70 1.28 -0.27 2.39 2.07 -0.73 -1.81 116.25 119.87 1jf3 h VAL 9 Ca 0.04 -1.13 -0.00 0.00 0.82 0.00 0.00 66.70 66.43 1jf3 h VAL 9 Cb 1.04 1.28 -0.01 0.00 -1.52 0.00 0.00 31.29 32.07 1jf3 h VAL 9 CO 0.10 0.37 0.16 0.58 0.02 0.00 0.00 177.57 178.81 1jf3 h VAL 10 N 0.47 1.10 -0.85 2.57 2.07 -1.06 -1.43 116.25 119.13 1jf3 h VAL 10 Ca 0.09 -0.24 -0.02 0.00 0.82 0.00 0.00 66.70 67.36 1jf3 h VAL 10 Cb 0.57 0.77 -0.04 0.00 -1.52 0.00 0.00 31.29 31.07 1jf3 h VAL 10 CO 0.03 0.10 0.47 0.00 0.02 0.00 0.00 177.57 178.19 1jf3 h ALA 11 N 1.06 1.23 -0.02 1.67 0.00 -1.08 -0.96 119.26 121.16 1jf3 h ALA 11 Ca 0.10 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 54.87 1jf3 h ALA 11 Cb 0.02 -0.34 0.00 0.00 0.00 0.00 0.00 17.79 17.47 1jf3 h ALA 11 CO -0.02 0.63 -0.04 1.03 0.00 0.00 0.00 179.25 180.85 1jf3 h SER 12 N 1.18 0.06 0.89 0.00 0.87 -1.14 -3.26 113.55 112.15 1jf3 h SER 12 Ca 0.30 -0.60 -0.06 0.00 -1.23 0.00 0.00 61.79 60.20 1jf3 h SER 12 Cb 0.02 -0.02 -0.01 0.00 -0.44 0.00 0.00 62.40 61.96 1jf3 h SER 12 CO -0.05 0.65 -0.29 0.71 -0.53 0.00 0.00 176.83 177.32 1jf3 h THR 13 N -0.52 0.70 -0.81 2.23 1.35 -1.25 -3.14 112.91 111.47 1jf3 h THR 13 Ca -0.00 -1.29 0.09 0.00 -0.55 0.00 0.00 66.41 64.65 1jf3 h THR 13 Cb 0.64 1.84 -0.05 0.00 -1.73 0.00 0.00 68.15 68.84 1jf3 h THR 13 CO 0.01 0.28 0.53 -0.25 -0.25 0.00 0.00 175.52 175.84 1jf3 h TRP 14 N 0.00 0.84 -0.99 4.73 2.91 -1.21 -1.23 115.95 120.99 1jf3 h TRP 14 Ca -0.00 0.02 0.10 0.00 1.13 0.00 0.00 58.89 60.14 1jf3 h TRP 14 Cb 0.81 -0.27 -0.08 0.00 -0.51 0.00 0.00 29.16 29.11 1jf3 h TRP 14 CO 0.00 0.41 0.63 -0.22 -1.03 0.00 0.00 178.44 178.23 1jf3 h LYS 15 N 0.80 1.02 0.08 2.65 3.11 -1.64 0.30 116.57 122.88 1jf3 h LYS 15 Ca 0.37 -0.06 -0.26 0.00 -2.81 0.00 0.00 60.65 57.89 1jf3 h LYS 15 Cb 0.37 -0.23 -0.01 0.00 -1.00 0.00 0.00 32.23 31.36 1jf3 h LYS 15 CO -0.14 0.67 -1.21 -0.44 -2.81 0.00 0.00 179.45 175.53 1jf3 h ASP 16 N 1.05 0.26 -0.47 4.20 3.32 -1.52 -3.15 116.42 120.11 1jf3 h ASP 16 Ca 0.46 -0.29 -0.12 0.00 0.02 0.00 0.00 57.03 57.10 1jf3 h ASP 16 Cb 0.37 -0.08 -0.01 0.00 0.22 0.00 0.00 39.33 39.82 1jf3 h ASP 16 CO -0.22 1.23 -0.18 0.40 -1.72 0.00 0.00 179.24 178.75 1jf3 h ILE 17 N 0.04 1.27 -0.59 0.35 2.04 -0.47 -3.02 117.51 117.12 1jf3 h ILE 17 Ca -0.11 -1.34 -0.02 0.00 1.00 0.00 0.00 64.86 64.40 1jf3 h ILE 17 Cb 1.91 1.08 -0.03 0.00 -0.74 0.00 0.00 36.82 39.04 1jf3 h ILE 17 CO 0.17 0.46 0.31 0.00 0.00 0.00 0.00 178.15 179.09 1jf3 h ALA 18 N 0.93 1.42 -0.71 1.87 0.00 -0.54 -3.35 119.26 118.88 1jf3 h ALA 18 Ca 0.12 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 54.92 1jf3 h ALA 18 Cb 0.75 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.29 1jf3 h ALA 18 CO 0.06 0.47 0.00 0.41 0.00 0.00 0.00 179.25 180.19 1jf3 n GLY 19 N -1.21 3.10 0.80 0.00 0.00 -1.14 -0.72 105.19 106.01 1jf3 n GLY 19 Ca 0.05 -0.14 0.09 0.00 0.00 0.00 0.00 46.02 46.02 1jf3 n GLY 19 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jf3 n ALA 20 N 9.83 2.41 -1.25 4.61 0.00 -1.26 -4.56 120.51 130.30 1jf3 n ALA 20 Ca 0.00 -0.82 0.08 0.00 0.00 0.00 0.00 53.44 52.70 1jf3 n ALA 20 Cb 0.00 -0.63 0.12 0.00 0.00 0.00 0.00 19.45 18.94 1jf3 n ALA 20 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 1jf3 n ASP 21 N 1.04 1.97 -3.86 0.00 5.75 -1.02 -4.98 116.55 115.44 1jf3 n ASP 21 Ca 0.13 -2.97 -0.30 0.00 -0.01 0.00 0.00 54.79 51.64 1jf3 n ASP 21 Cb 0.47 -0.40 0.02 0.00 -1.03 0.00 0.00 41.12 40.18 1jf3 n ASP 21 CO 0.00 0.00 0.00 -3.20 -0.11 0.00 0.00 177.20 173.89 1jf3 n ASN 22 N -1.20 -4.82 0.00 -1.12 4.05 -0.64 -1.70 115.26 109.83 1jf3 n ASN 22 Ca 0.14 -0.74 0.00 0.00 0.45 0.00 0.00 54.58 54.43 1jf3 n ASN 22 Cb 0.66 -3.85 0.00 0.00 1.23 0.00 0.00 39.78 37.82 1jf3 n ASN 22 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 177.26 174.82 1jf3 n GLY 23 N -1.65 0.33 0.26 8.20 0.00 0.10 -4.16 105.19 108.26 1jf3 n GLY 23 Ca 0.04 0.00 0.03 0.00 0.00 0.00 0.00 46.02 46.09 1jf3 n GLY 23 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jf3 h ALA 24 N 0.00 0.94 -0.74 4.61 0.00 -1.60 -1.91 119.26 120.55 1jf3 h ALA 24 Ca 0.00 0.10 -0.01 0.00 0.00 0.00 0.00 54.91 55.00 1jf3 h ALA 24 Cb 0.37 0.07 -0.04 0.00 0.00 0.00 0.00 17.79 18.19 1jf3 h ALA 24 CO 0.00 -0.19 0.43 0.78 0.00 0.00 0.00 179.25 180.27 1jf3 h GLY 25 N 0.44 1.08 1.31 0.00 0.00 -1.92 -1.84 103.07 102.14 1jf3 h GLY 25 Ca 0.37 -0.46 -0.07 0.00 0.00 0.00 0.00 47.33 47.17 1jf3 h GLY 25 CO -0.36 0.44 0.02 -2.08 0.00 0.00 0.00 176.54 174.57 1jf3 h VAL 26 N 1.02 1.24 -0.40 4.60 2.07 -1.70 -2.40 116.25 120.70 1jf3 h VAL 26 Ca 0.26 -1.00 -0.13 0.00 0.82 0.00 0.00 66.70 66.65 1jf3 h VAL 26 Cb -0.01 0.83 -0.01 0.00 -1.52 0.00 0.00 31.29 30.58 1jf3 h VAL 26 CO -0.05 0.36 -0.28 1.23 0.02 0.00 0.00 177.57 178.85 1jf3 h GLY 27 N 0.98 0.93 0.85 2.17 0.00 -0.80 -1.19 103.07 106.00 1jf3 h GLY 27 Ca 0.16 -0.86 -0.02 0.00 0.00 0.00 0.00 47.33 46.61 1jf3 h GLY 27 CO 0.02 0.78 -0.20 1.70 0.00 0.00 0.00 176.54 178.84 1jf3 h LYS 28 N 0.73 -0.53 -0.75 4.80 3.64 -1.34 -2.23 116.57 120.89 1jf3 h LYS 28 Ca 0.08 0.04 0.02 0.00 -1.27 0.00 0.00 60.65 59.52 1jf3 h LYS 28 Cb 0.84 0.12 -0.04 0.00 -0.41 0.00 0.00 32.23 32.73 1jf3 h LYS 28 CO 0.07 -0.27 0.48 1.49 -2.27 0.00 0.00 179.45 178.95 1jf3 h GLU 29 N -0.71 0.92 0.41 1.90 4.81 -1.39 -0.17 114.58 120.36 1jf3 h GLU 29 Ca -0.06 -0.06 -0.01 0.00 -0.13 0.00 0.00 59.36 59.11 1jf3 h GLU 29 Cb 0.51 -0.21 -0.03 0.00 0.63 0.00 0.00 28.75 29.65 1jf3 h GLU 29 CO 0.09 0.61 -0.45 0.00 -0.73 0.00 0.00 179.01 178.53 1jf3 h LEU 31 N -0.89 0.58 1.00 0.00 4.07 -1.31 -1.33 115.31 117.43 1jf3 h LEU 31 Ca -0.04 -0.17 -0.05 0.00 0.08 0.00 0.00 57.88 57.70 1jf3 h LEU 31 Cb 0.79 -0.16 0.01 0.00 1.08 0.00 0.00 40.66 42.39 1jf3 h LEU 31 CO -0.08 0.75 -0.48 -1.28 -1.08 0.00 0.00 178.44 176.26 1jf3 h SER 32 N 0.54 -1.13 -0.87 -0.43 0.87 -0.87 -1.94 113.55 109.71 1jf3 h SER 32 Ca 0.09 0.04 0.00 0.00 -1.23 0.00 0.00 61.79 60.69 1jf3 h SER 32 Cb 0.56 0.29 -0.04 0.00 -0.44 0.00 0.00 62.40 62.77 1jf3 h SER 32 CO 0.04 -0.81 0.54 0.11 -0.53 0.00 0.00 176.83 176.18 1jf3 h LYS 33 N -1.34 1.16 -0.10 2.24 1.79 -1.11 -1.70 116.57 117.51 1jf3 h LYS 33 Ca -0.14 -0.09 -0.00 0.00 -2.18 0.00 0.00 60.65 58.24 1jf3 h LYS 33 Cb 1.03 -0.25 -0.00 0.00 -1.58 0.00 0.00 32.23 31.42 1jf3 h LYS 33 CO 0.22 0.80 0.06 0.35 -1.08 0.00 0.00 179.45 179.80 1jf3 h PHE 34 N 1.19 0.13 -0.15 -1.35 3.57 -1.20 -1.59 116.94 117.54 1jf3 h PHE 34 Ca 0.31 -0.00 -0.15 0.00 3.53 0.00 0.00 57.97 61.66 1jf3 h PHE 34 Cb -0.08 -0.04 -0.01 0.00 2.79 0.00 0.00 35.95 38.61 1jf3 h PHE 34 CO 0.00 0.13 -0.55 0.82 -2.23 0.00 0.00 178.31 176.48 1jf3 h ILE 35 N 0.09 1.34 -0.56 1.41 2.04 -1.18 -0.67 117.51 119.97 1jf3 h ILE 35 Ca 0.04 -1.82 0.03 0.00 1.00 0.00 0.00 64.86 64.10 1jf3 h ILE 35 Cb 0.04 1.82 -0.04 0.00 -0.74 0.00 0.00 36.82 37.90 1jf3 h ILE 35 CO -0.01 0.56 0.33 0.28 0.00 0.00 0.00 178.15 179.31 1jf3 h SER 36 N 0.34 0.53 0.42 1.72 0.02 -1.19 -2.56 113.55 112.83 1jf3 h SER 36 Ca 0.01 0.01 -0.16 0.00 -0.84 0.00 0.00 61.79 60.80 1jf3 h SER 36 Cb 1.07 -0.10 -0.01 0.00 0.14 0.00 0.00 62.40 63.50 1jf3 h SER 36 CO 0.10 0.37 -0.68 0.00 -1.14 0.00 0.00 176.83 175.47 1jf3 h ALA 37 N 1.26 0.75 -2.80 3.77 0.00 -1.25 -3.38 119.26 117.60 1jf3 h ALA 37 Ca 0.23 -0.60 -0.61 0.00 0.00 0.00 0.00 54.91 53.94 1jf3 h ALA 37 Cb 0.05 -0.08 -0.41 0.00 0.00 0.00 0.00 17.79 17.35 1jf3 h ALA 37 CO -0.11 0.78 -0.70 0.72 0.00 0.00 0.00 179.25 179.95 1jf3 n HIS 38 N -3.81 2.06 0.04 0.00 8.25 -0.26 -4.99 115.22 116.50 1jf3 n HIS 38 Ca -0.03 -4.01 0.10 0.00 -0.26 0.00 0.00 57.72 53.52 1jf3 n HIS 38 Cb 0.67 -0.37 0.55 0.00 1.12 0.00 0.00 29.99 31.96 1jf3 n HIS 38 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 1jf3 h PRO 39 N 5.33 0.26 0.00 -0.41 0.13 -1.66 -1.27 132.00 134.39 1jf3 h PRO 39 Ca 0.18 -0.02 0.00 0.00 -0.87 0.00 0.00 66.00 65.30 1jf3 h PRO 39 Cb 0.79 -0.06 0.00 0.00 0.13 0.00 0.00 31.00 31.86 1jf3 h PRO 39 CO 0.63 0.17 0.00 -0.85 -0.23 0.00 0.00 178.00 177.72 1jf3 n GLU 40 N -4.48 0.13 0.23 0.86 0.00 -1.26 -2.42 120.64 113.70 1jf3 n GLU 40 Ca 0.05 0.42 0.12 0.00 0.00 0.00 0.00 57.16 57.75 1jf3 n GLU 40 Cb 0.26 -1.78 0.36 0.00 0.00 0.00 0.00 31.44 30.28 1jf3 n GLU 40 CO 0.00 0.00 0.00 0.52 0.00 0.00 0.00 177.13 177.65 1jf3 h MET 41 N 0.00 0.00 -0.83 3.44 2.86 -1.54 -3.28 114.93 115.58 1jf3 h MET 41 Ca 0.00 0.00 0.08 0.00 -2.06 0.00 0.00 59.70 57.72 1jf3 h MET 41 Cb 0.27 0.00 -0.07 0.00 0.06 0.00 0.00 31.60 31.86 1jf3 h MET 41 CO 0.00 0.09 0.49 0.00 1.06 0.00 0.00 176.91 178.54 1jf3 h ALA 42 N 1.91 1.16 0.00 6.32 0.00 -1.65 -1.54 119.26 125.46 1jf3 h ALA 42 Ca -0.00 0.02 -0.05 0.00 0.00 0.00 0.00 54.91 54.87 1jf3 h ALA 42 Cb 0.85 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.46 1jf3 h ALA 42 CO 0.01 0.15 -0.25 0.00 0.00 0.00 0.00 179.25 179.16 1jf3 h ALA 43 N 1.43 1.34 -0.16 0.00 0.00 -1.73 -2.04 119.26 118.10 1jf3 h ALA 43 Ca 0.38 -0.23 -0.06 0.00 0.00 0.00 0.00 54.91 55.00 1jf3 h ALA 43 Cb 0.29 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.04 1jf3 h ALA 43 CO -0.22 0.32 -0.14 0.28 0.00 0.00 0.00 179.25 179.49 1jf3 h VAL 44 N 0.00 1.34 -4.29 0.00 2.07 -1.43 -3.35 116.25 110.58 1jf3 h VAL 44 Ca -0.00 -1.27 -0.49 0.00 0.82 0.00 0.00 66.70 65.75 1jf3 h VAL 44 Cb 0.53 1.81 0.11 0.00 -1.52 0.00 0.00 31.29 32.22 1jf3 h VAL 44 CO 0.03 0.38 0.34 -0.36 0.02 0.00 0.00 177.57 177.98 1jf3 s PHE 45 N -4.37 2.86 -0.23 1.57 0.08 -1.08 -1.00 117.98 115.80 1jf3 s PHE 45 Ca -0.14 1.19 -0.03 0.00 0.12 0.00 0.00 56.93 58.08 1jf3 s PHE 45 Cb 0.06 -3.09 0.01 0.00 -0.57 0.00 0.00 43.02 39.43 1jf3 s PHE 45 CO 0.76 -1.71 2.65 0.41 -0.10 0.00 0.00 175.22 177.22 1jf3 n GLY 46 N -2.05 3.66 3.80 4.36 0.00 -1.26 -4.55 105.19 109.15 1jf3 n GLY 46 Ca 0.07 -1.20 -0.25 0.00 0.00 0.00 0.00 46.02 44.63 1jf3 n GLY 46 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1jf3 s PHE 47 N -0.82 3.15 -0.06 1.61 0.08 -0.78 -5.01 117.98 116.16 1jf3 s PHE 47 Ca 0.44 -0.03 0.16 0.00 0.12 0.00 0.00 56.93 57.62 1jf3 s PHE 47 Cb 0.27 -1.50 0.25 0.00 -0.57 0.00 0.00 43.02 41.47 1jf3 s PHE 47 CO -0.07 0.52 1.53 0.66 -0.10 0.00 0.00 175.22 177.76 1jf3 h SER 48 N 2.25 0.00 0.00 1.36 4.64 -1.93 -3.37 113.55 116.50 1jf3 h SER 48 Ca -0.48 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.84 1jf3 h SER 48 Cb 1.21 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.30 1jf3 h SER 48 CO 0.63 0.47 0.00 0.61 -0.87 0.00 0.00 176.83 177.67 1jf3 n GLY 49 N 0.94 -1.03 0.29 -0.77 0.00 -1.26 -4.96 105.19 98.39 1jf3 n GLY 49 Ca 0.01 -0.98 0.18 0.00 0.00 0.00 0.00 46.02 45.24 1jf3 n GLY 49 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jf3 h ALA 50 N 0.00 1.00 -0.01 4.61 0.00 -1.89 -2.83 119.26 120.15 1jf3 h ALA 50 Ca 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.90 1jf3 h ALA 50 Cb 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.79 1jf3 h ALA 50 CO 0.00 0.01 -0.53 0.43 0.00 0.00 0.00 179.25 179.16 1jf3 n SER 51 N -3.10 1.05 -4.63 0.00 7.64 -1.26 -4.77 113.62 108.54 1jf3 n SER 51 Ca 0.00 -0.84 -0.48 0.00 1.01 0.00 0.00 58.87 58.56 1jf3 n SER 51 Cb 0.27 0.42 -0.04 0.00 -1.01 0.00 0.00 64.21 63.85 1jf3 n SER 51 CO 0.00 0.00 0.00 -0.67 -3.01 0.00 0.00 175.04 171.36 1jf3 n ASP 52 N -0.97 2.35 0.32 6.43 -0.08 -1.07 -4.85 116.55 118.68 1jf3 n ASP 52 Ca 0.08 1.11 0.18 0.00 -1.51 0.00 0.00 54.79 54.65 1jf3 n ASP 52 Cb 0.36 -1.33 0.95 0.00 2.34 0.00 0.00 41.12 43.45 1jf3 n ASP 52 CO 0.00 0.00 0.00 1.55 0.12 0.00 0.00 177.20 178.87 1jf3 h PRO 53 N 4.83 0.00 0.00 -0.67 0.13 -1.92 -2.38 132.00 131.99 1jf3 h PRO 53 Ca -0.45 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 64.65 1jf3 h PRO 53 Cb 1.29 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.42 1jf3 h PRO 53 CO 0.80 0.00 -0.13 0.78 -0.23 0.00 0.00 178.00 179.23 1jf3 h GLY 54 N 0.00 0.00 0.93 1.56 0.00 -1.96 -3.01 103.07 100.60 1jf3 h GLY 54 Ca 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 47.32 1jf3 h GLY 54 CO -0.00 0.00 -0.24 -2.08 0.00 0.00 0.00 176.54 174.22 1jf3 h VAL 55 N 0.00 0.50 -0.99 4.60 2.07 -1.77 0.11 116.25 120.77 1jf3 h VAL 55 Ca -0.00 -0.13 0.06 0.00 0.82 0.00 0.00 66.70 67.45 1jf3 h VAL 55 Cb 0.33 0.56 -0.07 0.00 -1.52 0.00 0.00 31.29 30.59 1jf3 h VAL 55 CO 0.02 0.02 0.64 0.00 0.02 0.00 0.00 177.57 178.27 1jf3 h ALA 56 N -0.28 1.41 -0.02 1.67 0.00 -1.71 0.16 119.26 120.49 1jf3 h ALA 56 Ca -0.07 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.81 1jf3 h ALA 56 Cb 0.55 -0.31 -0.00 0.00 0.00 0.00 0.00 17.79 18.03 1jf3 h ALA 56 CO 0.11 0.45 -0.01 1.49 0.00 0.00 0.00 179.25 181.29 1jf3 h GLU 57 N 1.17 0.05 -0.40 0.00 4.81 -1.40 -2.64 114.58 116.17 1jf3 h GLU 57 Ca 0.42 -0.02 -0.10 0.00 -0.13 0.00 0.00 59.36 59.53 1jf3 h GLU 57 Cb 0.15 -0.00 -0.02 0.00 0.63 0.00 0.00 28.75 29.51 1jf3 h GLU 57 CO -0.16 0.47 -0.17 1.25 -0.73 0.00 0.00 179.01 179.67 1jf3 h LEU 58 N -0.37 0.74 -1.09 1.64 5.85 -0.67 -2.86 115.31 118.55 1jf3 h LEU 58 Ca 0.00 -0.24 0.07 0.00 0.84 0.00 0.00 57.88 58.55 1jf3 h LEU 58 Cb 0.46 -0.20 -0.06 0.00 0.37 0.00 0.00 40.66 41.22 1jf3 h LEU 58 CO 0.00 0.92 0.62 1.23 -0.34 0.00 0.00 178.44 180.87 1jf3 h GLY 59 N 0.97 1.42 0.98 3.75 0.00 -0.65 -0.65 103.07 108.89 1jf3 h GLY 59 Ca 0.10 -0.44 -0.08 0.00 0.00 0.00 0.00 47.33 46.91 1jf3 h GLY 59 CO 0.05 0.31 -0.06 0.00 0.00 0.00 0.00 176.54 176.84 1jf3 h ALA 60 N 1.49 0.56 -0.12 3.60 0.00 -1.31 -2.66 119.26 120.82 1jf3 h ALA 60 Ca 0.41 -0.30 -0.12 0.00 0.00 0.00 0.00 54.91 54.90 1jf3 h ALA 60 Cb 0.19 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 1jf3 h ALA 60 CO -0.16 0.41 -0.46 0.87 0.00 0.00 0.00 179.25 179.90 1jf3 h LYS 61 N 0.59 0.29 -0.03 0.00 1.57 -1.11 -1.47 116.57 116.41 1jf3 h LYS 61 Ca 0.11 -0.16 -0.00 0.00 -1.87 0.00 0.00 60.65 58.73 1jf3 h LYS 61 Cb 0.57 0.01 -0.00 0.00 0.08 0.00 0.00 32.23 32.89 1jf3 h LYS 61 CO 0.03 0.70 0.01 0.28 -0.57 0.00 0.00 179.45 179.90 1jf3 h VAL 62 N 0.24 1.19 -0.05 0.50 2.07 -1.16 -2.23 116.25 116.81 1jf3 h VAL 62 Ca 0.02 -0.57 -0.12 0.00 0.82 0.00 0.00 66.70 66.85 1jf3 h VAL 62 Cb 0.91 1.51 -0.01 0.00 -1.52 0.00 0.00 31.29 32.18 1jf3 h VAL 62 CO 0.07 0.15 -0.51 -0.07 0.02 0.00 0.00 177.57 177.24 1jf3 h LEU 63 N -0.17 0.14 -0.90 2.57 -0.00 -1.42 -2.11 115.31 113.42 1jf3 h LEU 63 Ca 0.01 -0.07 -0.10 0.00 -0.00 0.00 0.00 57.88 57.72 1jf3 h LEU 63 Cb 0.24 -0.04 -0.01 0.00 -0.00 0.00 0.00 40.66 40.85 1jf3 h LEU 63 CO 0.00 0.63 -0.28 0.00 -0.00 0.00 0.00 178.44 178.79 1jf3 h ALA 64 N 1.37 1.07 -0.25 1.53 0.00 -1.26 -1.74 119.26 119.98 1jf3 h ALA 64 Ca 0.00 -0.36 -0.16 0.00 0.00 0.00 0.00 54.91 54.39 1jf3 h ALA 64 Cb 0.94 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.61 1jf3 h ALA 64 CO 0.07 0.57 -0.50 0.37 0.00 0.00 0.00 179.25 179.76 1jf3 h GLN 65 N 0.42 0.69 -0.70 0.00 5.75 -1.12 -2.63 115.11 117.51 1jf3 h GLN 65 Ca 0.06 -0.41 -0.07 0.00 -0.15 0.00 0.00 58.65 58.08 1jf3 h GLN 65 Cb 0.71 0.04 -0.03 0.00 1.07 0.00 0.00 27.48 29.27 1jf3 h GLN 65 CO 0.05 1.03 0.15 0.82 -2.65 0.00 0.00 178.83 178.23 1jf3 h ILE 66 N 0.54 1.26 -0.94 2.39 2.04 -1.16 -1.15 117.51 120.50 1jf3 h ILE 66 Ca 0.02 -1.01 0.09 0.00 1.00 0.00 0.00 64.86 64.96 1jf3 h ILE 66 Cb 1.06 0.56 -0.07 0.00 -0.74 0.00 0.00 36.82 37.63 1jf3 h ILE 66 CO 0.10 0.38 0.60 1.23 0.00 0.00 0.00 178.15 180.47 1jf3 h GLY 67 N 1.08 1.40 0.85 5.37 0.00 -1.17 0.16 103.07 110.76 1jf3 h GLY 67 Ca 0.22 -0.41 -0.06 0.00 0.00 0.00 0.00 47.33 47.07 1jf3 h GLY 67 CO 0.01 0.25 -0.10 -2.08 0.00 0.00 0.00 176.54 174.62 1jf3 h VAL 68 N 1.00 1.29 -1.00 4.60 2.07 -1.11 -2.36 116.25 120.75 1jf3 h VAL 68 Ca 0.43 -1.15 0.02 0.00 0.82 0.00 0.00 66.70 66.81 1jf3 h VAL 68 Cb 0.32 1.53 -0.05 0.00 -1.52 0.00 0.00 31.29 31.57 1jf3 h VAL 68 CO -0.18 0.36 0.66 0.00 0.02 0.00 0.00 177.57 178.43 1jf3 h ALA 69 N 0.74 1.30 -0.52 1.67 0.00 -0.53 -2.19 119.26 119.73 1jf3 h ALA 69 Ca 0.06 -0.06 -0.06 0.00 0.00 0.00 0.00 54.91 54.84 1jf3 h ALA 69 Cb 0.59 -0.39 -0.02 0.00 0.00 0.00 0.00 17.79 17.96 1jf3 h ALA 69 CO 0.03 0.63 0.07 0.28 0.00 0.00 0.00 179.25 180.26 1jf3 h VAL 70 N 1.33 1.24 0.00 0.00 2.07 -0.68 -2.26 116.25 117.95 1jf3 h VAL 70 Ca 0.37 -0.92 0.00 0.00 0.82 0.00 0.00 66.70 66.97 1jf3 h VAL 70 Cb -0.12 0.76 0.00 0.00 -1.52 0.00 0.00 31.29 30.42 1jf3 h VAL 70 CO -0.09 0.33 0.00 -1.54 0.02 0.00 0.00 177.57 176.29 1jf3 n SER 71 N -4.24 0.00 -0.32 0.57 3.41 -0.84 -3.08 113.62 109.12 1jf3 n SER 71 Ca 0.03 0.50 0.03 0.00 -0.26 0.00 0.00 58.87 59.17 1jf3 n SER 71 Cb 0.27 -0.50 0.07 0.00 -0.26 0.00 0.00 64.21 63.79 1jf3 n SER 71 CO 0.00 0.00 0.00 1.41 -0.16 0.00 0.00 175.04 176.29 1jf3 n HIS 72 N -1.50 0.22 0.14 7.33 8.25 -0.89 -4.78 115.22 123.99 1jf3 n HIS 72 Ca 0.05 -0.49 0.06 0.00 -0.26 0.00 0.00 57.72 57.08 1jf3 n HIS 72 Cb 0.22 -0.04 0.55 0.00 1.12 0.00 0.00 29.99 31.84 1jf3 n HIS 72 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 1jf3 h LEU 73 N 1.01 0.21 -0.91 2.41 3.38 -1.38 -1.96 115.31 118.06 1jf3 h LEU 73 Ca 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.96 1jf3 h LEU 73 Cb 0.60 -0.05 0.00 0.00 0.09 0.00 0.00 40.66 41.30 1jf3 h LEU 73 CO 0.00 0.15 0.00 1.23 0.09 0.00 0.00 178.44 179.91 1jf3 h GLY 74 N 0.24 0.00 -7.37 0.83 0.00 -1.86 -3.32 103.07 91.60 1jf3 h GLY 74 Ca 0.07 0.00 -0.63 0.00 0.00 0.00 0.00 47.33 46.77 1jf3 h GLY 74 CO -0.01 0.00 -0.72 -0.35 0.00 0.00 0.00 176.54 175.46 1jf3 s ASP 75 N -4.29 4.29 0.13 0.19 -1.08 -0.74 -5.02 116.67 110.16 1jf3 s ASP 75 Ca 0.03 -2.27 -0.17 0.00 -0.52 0.00 0.00 52.55 49.62 1jf3 s ASP 75 Cb 0.09 -1.32 -0.02 0.00 -1.46 0.00 0.00 42.92 40.20 1jf3 s ASP 75 CO 0.36 -0.34 1.72 -0.08 0.52 0.00 0.00 175.17 177.35 1jf3 h GLU 76 N 7.37 0.49 -0.48 4.34 4.81 -1.75 -2.48 114.58 126.89 1jf3 h GLU 76 Ca -0.07 -0.06 0.02 0.00 -0.13 0.00 0.00 59.36 59.12 1jf3 h GLU 76 Cb 0.98 -0.09 -0.03 0.00 0.63 0.00 0.00 28.75 30.24 1jf3 h GLU 76 CO 0.53 0.43 0.32 0.78 -0.73 0.00 0.00 179.01 180.34 1jf3 h GLY 77 N 0.43 0.64 0.64 1.92 0.00 -1.94 0.30 103.07 105.06 1jf3 h GLY 77 Ca 0.12 -0.23 -0.00 0.00 0.00 0.00 0.00 47.33 47.22 1jf3 h GLY 77 CO -0.02 0.21 -0.03 1.70 0.00 0.00 0.00 176.54 178.40 1jf3 h LYS 78 N 0.58 -0.08 -0.58 4.80 3.64 -1.83 -1.34 116.57 121.77 1jf3 h LYS 78 Ca 0.19 0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 59.56 1jf3 h LYS 78 Cb 0.04 0.02 -0.03 0.00 -0.41 0.00 0.00 32.23 31.85 1jf3 h LYS 78 CO -0.05 0.27 0.31 1.98 -2.27 0.00 0.00 179.45 179.69 1jf3 h MET 79 N -0.44 0.81 -0.40 1.90 4.05 -1.07 -2.06 114.93 117.71 1jf3 h MET 79 Ca -0.01 -0.10 -0.03 0.00 -0.28 0.00 0.00 59.70 59.28 1jf3 h MET 79 Cb 0.39 -0.16 -0.02 0.00 -0.80 0.00 0.00 31.60 31.02 1jf3 h MET 79 CO 0.01 0.63 0.11 0.28 0.23 0.00 0.00 176.91 178.17 1jf3 h VAL 80 N 0.78 1.22 -0.87 -5.77 2.07 -0.98 -1.89 116.25 110.81 1jf3 h VAL 80 Ca 0.20 -0.74 -0.01 0.00 0.82 0.00 0.00 66.70 66.97 1jf3 h VAL 80 Cb 0.06 0.95 -0.04 0.00 -1.52 0.00 0.00 31.29 30.73 1jf3 h VAL 80 CO -0.03 0.26 0.51 0.00 0.02 0.00 0.00 177.57 178.32 1jf3 h ALA 81 N 0.96 1.11 -0.01 1.67 0.00 -1.04 0.63 119.26 122.59 1jf3 h ALA 81 Ca 0.13 -0.11 -0.18 0.00 0.00 0.00 0.00 54.91 54.74 1jf3 h ALA 81 Cb 0.28 -0.35 -0.01 0.00 0.00 0.00 0.00 17.79 17.71 1jf3 h ALA 81 CO -0.00 0.59 -0.82 1.05 0.00 0.00 0.00 179.25 180.07 1jf3 h GLU 82 N 1.21 0.18 0.00 0.00 4.11 -1.29 -2.66 114.58 116.12 1jf3 h GLU 82 Ca 0.31 -0.18 -0.11 0.00 0.07 0.00 0.00 59.36 59.45 1jf3 h GLU 82 Cb -0.02 0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.27 1jf3 h GLU 82 CO -0.05 0.90 -0.50 0.52 0.07 0.00 0.00 179.01 179.94 1jf3 h MET 83 N 0.11 0.00 -0.51 1.06 2.86 -1.07 -2.49 114.93 114.89 1jf3 h MET 83 Ca -0.03 0.00 -0.05 0.00 -2.06 0.00 0.00 59.70 57.56 1jf3 h MET 83 Cb 1.42 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 33.06 1jf3 h MET 83 CO 0.12 0.50 0.13 0.87 1.06 0.00 0.00 176.91 179.60 1jf3 h LYS 84 N 0.00 0.81 -0.85 1.72 1.57 -0.79 -1.50 116.57 117.53 1jf3 h LYS 84 Ca -0.01 -0.19 -0.02 0.00 -1.87 0.00 0.00 60.65 58.57 1jf3 h LYS 84 Cb 1.10 -0.11 -0.04 0.00 0.08 0.00 0.00 32.23 33.26 1jf3 h LYS 84 CO 0.07 0.77 0.46 0.00 -0.57 0.00 0.00 179.45 180.18 1jf3 h ALA 85 N 1.00 1.09 -0.74 3.86 0.00 -1.35 0.19 119.26 123.32 1jf3 h ALA 85 Ca 0.16 -0.13 0.01 0.00 0.00 0.00 0.00 54.91 54.95 1jf3 h ALA 85 Cb 0.32 -0.34 -0.04 0.00 0.00 0.00 0.00 17.79 17.73 1jf3 h ALA 85 CO -0.00 0.61 0.49 0.28 0.00 0.00 0.00 179.25 180.63 1jf3 h VAL 86 N 1.19 1.17 -0.69 0.00 2.07 -1.33 -2.88 116.25 115.79 1jf3 h VAL 86 Ca 0.30 -0.34 -0.04 0.00 0.82 0.00 0.00 66.70 67.44 1jf3 h VAL 86 Cb 0.05 0.10 -0.03 0.00 -1.52 0.00 0.00 31.29 29.88 1jf3 h VAL 86 CO -0.05 0.18 0.27 1.23 0.02 0.00 0.00 177.57 179.22 1jf3 h GLY 87 N 0.99 1.11 1.04 2.17 0.00 -0.09 -2.52 103.07 105.76 1jf3 h GLY 87 Ca 0.28 -0.61 -0.02 0.00 0.00 0.00 0.00 47.33 46.98 1jf3 h GLY 87 CO -0.07 0.57 0.47 -2.08 0.00 0.00 0.00 176.54 175.44 1jf3 h VAL 88 N 0.98 1.26 -0.13 4.60 2.07 -0.54 -2.40 116.25 122.08 1jf3 h VAL 88 Ca 0.23 -0.67 -0.05 0.00 0.82 0.00 0.00 66.70 67.03 1jf3 h VAL 88 Cb 0.22 0.07 -0.01 0.00 -1.52 0.00 0.00 31.29 30.05 1jf3 h VAL 88 CO -0.02 0.30 -0.12 0.03 0.02 0.00 0.00 177.57 177.78 1jf3 h ARG 89 N 1.26 0.21 0.00 1.57 3.08 -1.25 -2.64 114.38 116.61 1jf3 h ARG 89 Ca 0.31 -0.05 0.00 0.00 0.07 0.00 0.00 59.98 60.32 1jf3 h ARG 89 Cb 0.05 -0.03 0.00 0.00 0.08 0.00 0.00 29.97 30.07 1jf3 h ARG 89 CO -0.05 0.34 0.00 0.72 -1.07 0.00 0.00 179.97 179.92 1jf3 n HIS 90 N -4.29 0.61 -0.06 3.04 8.25 -0.92 -2.06 115.22 119.78 1jf3 n HIS 90 Ca -0.01 0.28 0.12 0.00 -0.26 0.00 0.00 57.72 57.85 1jf3 n HIS 90 Cb 0.26 -0.95 0.50 0.00 1.12 0.00 0.00 29.99 30.92 1jf3 n HIS 90 CO 0.00 0.00 0.00 0.87 0.64 0.00 0.00 176.34 177.85 1jf3 h LYS 91 N 0.00 0.38 -0.49 -0.41 1.57 -1.53 -2.80 116.57 113.30 1jf3 h LYS 91 Ca 0.00 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.76 1jf3 h LYS 91 Cb 0.14 -0.09 0.00 0.00 0.08 0.00 0.00 32.23 32.36 1jf3 h LYS 91 CO 0.00 0.25 0.00 0.41 -0.57 0.00 0.00 179.45 179.54 1jf3 n GLY 92 N -1.52 2.03 3.94 3.86 0.00 -0.88 -4.69 105.19 107.94 1jf3 n GLY 92 Ca 0.09 -0.70 -0.24 0.00 0.00 0.00 0.00 46.02 45.17 1jf3 n GLY 92 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1jf3 s TYR 93 N -1.23 3.50 0.00 1.61 2.02 -1.06 -4.80 117.35 117.39 1jf3 s TYR 93 Ca 0.39 0.35 0.00 0.00 -0.37 0.00 0.00 57.07 57.44 1jf3 s TYR 93 Cb 0.22 -1.89 0.00 0.00 -0.40 0.00 0.00 41.96 39.89 1jf3 s TYR 93 CO 0.30 0.13 0.00 0.41 -1.57 0.00 0.00 175.55 174.81 1jf3 n GLY 94 N -1.77 3.13 0.00 0.71 0.00 -1.26 -0.75 105.19 105.25 1jf3 n GLY 94 Ca -0.05 0.02 0.13 0.00 0.00 0.00 0.00 46.02 46.13 1jf3 n GLY 94 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 1jf3 n ASN 95 N 3.58 0.00 -1.26 1.61 6.94 -0.17 -4.79 115.26 121.18 1jf3 n ASN 95 Ca 0.00 -1.14 -0.16 0.00 -0.02 0.00 0.00 54.58 53.26 1jf3 n ASN 95 Cb 0.00 0.00 -0.07 0.00 -2.36 0.00 0.00 39.78 37.35 1jf3 n ASN 95 CO 0.00 0.00 0.00 0.29 -1.03 0.00 0.00 177.26 176.52 1jf3 n LYS 96 N -0.92 -1.21 -2.56 -3.83 5.02 0.07 -4.87 118.16 109.84 1jf3 n LYS 96 Ca 0.20 1.07 -0.15 0.00 -2.02 0.00 0.00 58.31 57.41 1jf3 n LYS 96 Cb 0.09 -5.30 0.02 0.00 -0.02 0.00 0.00 35.03 29.82 1jf3 n LYS 96 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 1jf3 n HIS 97 N -2.49 2.07 -2.24 2.13 8.25 -1.26 -4.92 115.22 116.76 1jf3 n HIS 97 Ca -0.16 -2.76 -0.42 0.00 -0.26 0.00 0.00 57.72 54.11 1jf3 n HIS 97 Cb 0.56 -0.26 -0.03 0.00 1.12 0.00 0.00 29.99 31.38 1jf3 n HIS 97 CO 0.00 0.00 0.00 0.42 0.64 0.00 0.00 176.34 177.40 1jf3 s ILE 98 N -4.15 3.59 0.10 1.59 1.01 -1.26 -5.01 121.20 117.07 1jf3 s ILE 98 Ca 0.36 1.09 0.08 0.00 0.00 0.00 0.00 60.65 62.18 1jf3 s ILE 98 Cb 0.42 -3.70 -0.04 0.00 0.01 0.00 0.00 42.46 39.15 1jf3 s ILE 98 CO -0.05 0.05 -0.13 -0.54 0.00 0.00 0.00 174.94 174.28 1jf3 s LYS 99 N 1.56 2.04 0.36 2.79 1.02 -1.26 -5.03 119.74 121.21 1jf3 s LYS 99 Ca 0.63 -1.06 0.11 0.00 0.02 0.00 0.00 55.97 55.68 1jf3 s LYS 99 Cb -0.34 -2.25 0.90 0.00 -0.52 0.00 0.00 37.83 35.63 1jf3 s LYS 99 CO 0.29 0.50 1.81 0.00 -0.92 0.00 0.00 175.35 177.03 1jf3 h ALA 100 N 3.72 1.93 0.00 5.17 0.00 -1.97 -1.84 119.26 126.27 1jf3 h ALA 100 Ca -0.49 0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.46 1jf3 h ALA 100 Cb 1.17 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 18.90 1jf3 h ALA 100 CO 0.50 -0.27 -0.03 0.93 0.00 0.00 0.00 179.25 180.38 1jf3 h GLU 101 N 0.60 0.00 0.00 0.00 3.07 -2.02 -2.81 114.58 113.42 1jf3 h GLU 101 Ca 0.54 0.00 -0.05 0.00 -0.50 0.00 0.00 59.36 59.35 1jf3 h GLU 101 Cb 1.05 0.00 -0.01 0.00 -0.84 0.00 0.00 28.75 28.95 1jf3 h GLU 101 CO -0.29 0.03 -0.22 1.88 -1.40 0.00 0.00 179.01 179.00 1jf3 h TYR 102 N 0.00 0.00 0.00 4.33 0.05 -1.76 -3.23 116.97 116.36 1jf3 h TYR 102 Ca -0.00 0.00 -0.11 0.00 0.05 0.00 0.00 58.73 58.67 1jf3 h TYR 102 Cb 0.07 0.00 -0.02 0.00 1.01 0.00 0.00 36.73 37.79 1jf3 h TYR 102 CO 0.00 0.22 -0.52 0.74 -1.05 0.00 0.00 178.16 177.55 1jf3 h PHE 103 N 0.00 0.00 0.57 4.88 -1.00 -1.66 -3.11 116.94 116.62 1jf3 h PHE 103 Ca -0.00 0.00 -0.03 0.00 2.81 0.00 0.00 57.97 60.75 1jf3 h PHE 103 Cb 0.72 0.00 0.01 0.00 3.61 0.00 0.00 35.95 40.29 1jf3 h PHE 103 CO 0.00 0.52 -0.28 1.49 -1.61 0.00 0.00 178.31 178.43 1jf3 h GLU 104 N 0.00 -0.74 0.00 1.51 4.57 -1.75 -1.66 114.58 116.51 1jf3 h GLU 104 Ca -0.01 0.05 -0.01 0.00 -1.18 0.00 0.00 59.36 58.21 1jf3 h GLU 104 Cb 0.98 0.17 -0.00 0.00 -0.16 0.00 0.00 28.75 29.74 1jf3 h GLU 104 CO 0.07 -0.44 -0.06 -1.00 -1.18 0.00 0.00 179.01 176.40 1jf3 h PRO 105 N -0.94 0.00 -0.69 0.92 0.13 -1.76 -2.59 132.00 127.07 1jf3 h PRO 105 Ca -0.08 0.00 -0.07 0.00 -0.87 0.00 0.00 66.00 64.98 1jf3 h PRO 105 Cb 0.65 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 31.75 1jf3 h PRO 105 CO 0.13 0.06 0.14 1.25 -0.23 0.00 0.00 178.00 179.34 1jf3 h LEU 106 N 0.00 1.07 -1.24 1.56 5.85 -1.46 -2.68 115.31 118.41 1jf3 h LEU 106 Ca -0.00 -0.24 -0.01 0.00 0.84 0.00 0.00 57.88 58.46 1jf3 h LEU 106 Cb 0.11 -0.28 -0.03 0.00 0.37 0.00 0.00 40.66 40.83 1jf3 h LEU 106 CO 0.01 1.04 0.34 1.23 -0.34 0.00 0.00 178.44 180.72 1jf3 h GLY 107 N 1.07 0.92 1.00 3.75 0.00 -0.89 -0.81 103.07 108.11 1jf3 h GLY 107 Ca 0.21 -0.40 -0.07 0.00 0.00 0.00 0.00 47.33 47.07 1jf3 h GLY 107 CO 0.01 0.39 0.06 0.00 0.00 0.00 0.00 176.54 177.00 1jf3 h ALA 108 N 1.50 0.68 -0.01 3.60 0.00 -1.39 -2.33 119.26 121.31 1jf3 h ALA 108 Ca 0.22 -0.25 -0.13 0.00 0.00 0.00 0.00 54.91 54.75 1jf3 h ALA 108 Cb 0.03 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.61 1jf3 h ALA 108 CO -0.04 0.44 -0.59 0.66 0.00 0.00 0.00 179.25 179.72 1jf3 h SER 109 N 0.74 0.06 -0.27 0.00 4.64 -1.14 -2.57 113.55 115.02 1jf3 h SER 109 Ca 0.15 -0.03 -0.01 0.00 -0.47 0.00 0.00 61.79 61.43 1jf3 h SER 109 Cb 0.44 -0.02 -0.01 0.00 -0.31 0.00 0.00 62.40 62.50 1jf3 h SER 109 CO 0.01 0.64 0.13 0.25 -0.87 0.00 0.00 176.83 176.99 1jf3 h LEU 110 N 0.04 0.35 -1.15 5.97 5.85 -0.99 -1.46 115.31 123.93 1jf3 h LEU 110 Ca -0.01 -0.12 -0.07 0.00 0.84 0.00 0.00 57.88 58.52 1jf3 h LEU 110 Cb 1.06 -0.09 -0.02 0.00 0.37 0.00 0.00 40.66 41.98 1jf3 h LEU 110 CO 0.08 0.38 -0.13 -0.07 -0.34 0.00 0.00 178.44 178.36 1jf3 h LEU 111 N 0.30 0.42 -0.38 2.25 3.38 -1.35 -1.80 115.31 118.14 1jf3 h LEU 111 Ca 0.09 -0.11 -0.04 0.00 0.09 0.00 0.00 57.88 57.92 1jf3 h LEU 111 Cb 0.12 -0.11 -0.02 0.00 0.09 0.00 0.00 40.66 40.74 1jf3 h LEU 111 CO -0.01 0.59 0.09 -1.28 0.09 0.00 0.00 178.44 177.92 1jf3 h SER 112 N 0.41 0.57 -0.67 -0.43 0.87 -1.31 -1.64 113.55 111.36 1jf3 h SER 112 Ca 0.08 -0.23 -0.05 0.00 -1.23 0.00 0.00 61.79 60.36 1jf3 h SER 112 Cb 0.48 -0.15 -0.03 0.00 -0.44 0.00 0.00 62.40 62.26 1jf3 h SER 112 CO 0.03 0.66 0.24 0.00 -0.53 0.00 0.00 176.83 177.22 1jf3 h ALA 113 N 0.94 0.87 -0.21 6.23 0.00 -1.03 -0.62 119.26 125.43 1jf3 h ALA 113 Ca 0.12 -0.20 0.01 0.00 0.00 0.00 0.00 54.91 54.84 1jf3 h ALA 113 Cb 0.31 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.83 1jf3 h ALA 113 CO 0.00 0.51 0.13 0.52 0.00 0.00 0.00 179.25 180.41 1jf3 h MET 114 N 0.95 0.26 -0.73 0.00 2.07 -1.27 -1.93 114.93 114.28 1jf3 h MET 114 Ca 0.22 -0.02 -0.03 0.00 -2.07 0.00 0.00 59.70 57.81 1jf3 h MET 114 Cb 0.25 -0.06 -0.03 0.00 -1.87 0.00 0.00 31.60 29.89 1jf3 h MET 114 CO -0.01 0.17 0.35 1.49 1.07 0.00 0.00 176.91 179.98 1jf3 h GLU 115 N 0.26 1.04 -0.95 1.72 4.81 -1.12 0.20 114.58 120.54 1jf3 h GLU 115 Ca 0.08 -0.14 0.02 0.00 -0.13 0.00 0.00 59.36 59.19 1jf3 h GLU 115 Cb -0.01 -0.19 -0.05 0.00 0.63 0.00 0.00 28.75 29.12 1jf3 h GLU 115 CO -0.03 0.80 0.63 1.25 -0.73 0.00 0.00 179.01 180.93 1jf3 h HIS 116 N 1.04 1.18 0.00 0.92 2.76 -0.71 0.17 115.15 120.50 1jf3 h HIS 116 Ca 0.25 0.03 -0.04 0.00 -2.20 0.00 0.00 60.37 58.41 1jf3 h HIS 116 Cb 0.10 -0.40 0.00 0.00 1.55 0.00 0.00 27.41 28.67 1jf3 h HIS 116 CO 0.01 0.72 -0.16 -0.09 -1.30 0.00 0.00 177.93 177.11 1jf3 h ARG 117 N 1.26 0.11 -0.11 5.26 2.43 -0.64 -3.38 114.38 119.31 1jf3 h ARG 117 Ca 0.36 -0.12 0.00 0.00 -0.81 0.00 0.00 59.98 59.41 1jf3 h ARG 117 Cb -0.09 0.03 0.00 0.00 -0.42 0.00 0.00 29.97 29.49 1jf3 h ARG 117 CO -0.09 0.88 0.00 0.44 -1.51 0.00 0.00 179.97 179.69 1jf3 n ILE 118 N -4.58 0.11 0.00 1.20 -5.35 -0.01 -5.03 119.36 105.70 1jf3 n ILE 118 Ca -0.10 -0.52 0.00 0.00 -0.27 0.00 0.00 62.75 61.86 1jf3 n ILE 118 Cb 0.46 1.28 0.00 0.00 -1.74 0.00 0.00 39.64 39.64 1jf3 n ILE 118 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1jf3 n GLY 119 N 1.36 4.22 0.26 3.28 0.00 0.58 -2.86 105.19 112.03 1jf3 n GLY 119 Ca 0.16 0.10 0.13 0.00 0.00 0.00 0.00 46.02 46.41 1jf3 n GLY 119 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 1jf3 h GLY 120 N 0.00 0.00 2.00 -0.02 0.00 -1.96 -2.64 103.07 100.45 1jf3 h GLY 120 Ca 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 47.33 47.30 1jf3 h GLY 120 CO 0.00 0.00 -0.12 0.50 0.00 0.00 0.00 176.54 176.92 1jf3 h LYS 121 N 0.00 0.00 -3.58 4.80 1.57 -1.92 -3.15 116.57 114.29 1jf3 h LYS 121 Ca -0.00 0.00 -0.74 0.00 -1.87 0.00 0.00 60.65 58.03 1jf3 h LYS 121 Cb 0.42 0.00 -0.12 0.00 0.08 0.00 0.00 32.23 32.61 1jf3 h LYS 121 CO 0.02 0.12 2.32 -0.12 -0.57 0.00 0.00 179.45 181.22 1jf3 n MET 122 N -3.70 3.47 -0.13 3.15 1.56 -0.99 -4.78 117.12 115.68 1jf3 n MET 122 Ca -0.02 -3.29 0.00 0.00 -0.27 0.00 0.00 57.70 54.12 1jf3 n MET 122 Cb 0.24 -3.00 0.00 0.00 2.15 0.00 0.00 33.22 32.61 1jf3 n MET 122 CO 0.00 0.00 0.00 0.27 -0.73 0.00 0.00 175.97 175.51 1jf3 n ASN 123 N 4.33 0.00 -0.09 6.12 2.04 -1.19 -4.77 115.26 121.69 1jf3 n ASN 123 Ca 0.44 -0.94 -0.07 0.00 -0.44 0.00 0.00 54.58 53.56 1jf3 n ASN 123 Cb 0.36 0.00 0.00 0.00 -2.53 0.00 0.00 39.78 37.61 1jf3 n ASN 123 CO 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 177.26 176.82 1jf3 h ALA 124 N -1.66 0.39 -0.47 -2.53 0.00 -1.92 -1.10 119.26 111.97 1jf3 h ALA 124 Ca 0.00 0.02 -0.11 0.00 0.00 0.00 0.00 54.91 54.82 1jf3 h ALA 124 Cb 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 17.74 1jf3 h ALA 124 CO 0.00 -0.24 -0.14 0.00 0.00 0.00 0.00 179.25 178.87 1jf3 h ALA 125 N 1.18 0.86 -0.69 0.00 0.00 -1.96 -1.76 119.26 116.89 1jf3 h ALA 125 Ca 0.14 -0.35 -0.07 0.00 0.00 0.00 0.00 54.91 54.63 1jf3 h ALA 125 Cb 0.06 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 17.65 1jf3 h ALA 125 CO -0.11 0.64 0.16 0.00 0.00 0.00 0.00 179.25 179.95 1jf3 h ALA 126 N 1.04 0.91 -0.51 0.00 0.00 -1.83 -0.86 119.26 118.01 1jf3 h ALA 126 Ca 0.12 -0.25 -0.12 0.00 0.00 0.00 0.00 54.91 54.66 1jf3 h ALA 126 Cb 0.67 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 18.18 1jf3 h ALA 126 CO 0.05 0.64 -0.15 0.87 0.00 0.00 0.00 179.25 180.65 1jf3 h LYS 127 N 1.04 1.01 -0.43 0.00 1.57 -1.03 -0.82 116.57 117.91 1jf3 h LYS 127 Ca 0.22 -0.40 -0.08 0.00 -1.87 0.00 0.00 60.65 58.52 1jf3 h LYS 127 Cb 0.38 -0.05 -0.01 0.00 0.08 0.00 0.00 32.23 32.62 1jf3 h LYS 127 CO 0.00 1.08 -0.04 0.22 -0.57 0.00 0.00 179.45 180.15 1jf3 h ASP 128 N 0.88 0.78 -0.61 0.86 1.82 -1.23 0.11 116.42 119.02 1jf3 h ASP 128 Ca 0.13 -0.33 -0.08 0.00 -0.39 0.00 0.00 57.03 56.36 1jf3 h ASP 128 Cb 0.73 -0.21 -0.02 0.00 0.68 0.00 0.00 39.33 40.50 1jf3 h ASP 128 CO 0.06 0.92 0.06 0.00 -1.61 0.00 0.00 179.24 178.67 1jf3 h ALA 129 N 0.88 0.82 -0.07 -0.78 0.00 -1.05 -1.85 119.26 117.22 1jf3 h ALA 129 Ca 0.12 -0.28 -0.17 0.00 0.00 0.00 0.00 54.91 54.58 1jf3 h ALA 129 Cb 0.54 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.09 1jf3 h ALA 129 CO 0.03 0.61 -0.69 -1.49 0.00 0.00 0.00 179.25 177.70 1jf3 h TRP 130 N 0.95 0.42 -0.48 0.00 4.06 -1.10 0.12 115.95 119.91 1jf3 h TRP 130 Ca 0.18 -0.18 -0.05 0.00 2.06 0.00 0.00 58.89 60.90 1jf3 h TRP 130 Cb 0.48 -0.07 -0.02 0.00 -1.00 0.00 0.00 29.16 28.55 1jf3 h TRP 130 CO 0.04 0.90 0.07 0.00 -3.56 0.00 0.00 178.44 175.90 1jf3 h ALA 131 N 1.05 1.24 -0.16 1.49 0.00 -0.65 0.21 119.26 122.44 1jf3 h ALA 131 Ca -0.02 -0.21 -0.09 0.00 0.00 0.00 0.00 54.91 54.58 1jf3 h ALA 131 Cb 1.25 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 18.84 1jf3 h ALA 131 CO 0.11 0.52 -0.26 0.00 0.00 0.00 0.00 179.25 179.61 1jf3 h ALA 132 N 1.38 0.25 -0.31 0.00 0.00 -1.16 -1.25 119.26 118.16 1jf3 h ALA 132 Ca 0.15 -0.39 -0.02 0.00 0.00 0.00 0.00 54.91 54.65 1jf3 h ALA 132 Cb 0.33 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.06 1jf3 h ALA 132 CO 0.00 0.24 0.10 0.00 0.00 0.00 0.00 179.25 179.60 1jf3 h ALA 133 N 0.58 0.41 -0.90 0.00 0.00 -0.51 -2.55 119.26 116.29 1jf3 h ALA 133 Ca 0.01 -0.15 -0.01 0.00 0.00 0.00 0.00 54.91 54.76 1jf3 h ALA 133 Cb 0.84 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 18.47 1jf3 h ALA 133 CO 0.06 0.04 0.52 -0.92 0.00 0.00 0.00 179.25 178.95 1jf3 h TYR 134 N 0.35 1.21 -0.81 0.00 3.20 -0.62 -1.69 116.97 118.62 1jf3 h TYR 134 Ca 0.10 -0.01 0.10 0.00 3.14 0.00 0.00 58.73 62.06 1jf3 h TYR 134 Cb 0.24 -0.39 -0.08 0.00 1.54 0.00 0.00 36.73 38.04 1jf3 h TYR 134 CO 0.00 0.82 0.45 0.78 -1.64 0.00 0.00 178.16 178.57 1jf3 h GLY 135 N 1.26 1.26 1.44 1.82 0.00 -0.93 -1.02 103.07 106.91 1jf3 h GLY 135 Ca 0.32 -0.29 -0.26 0.00 0.00 0.00 0.00 47.33 47.11 1jf3 h GLY 135 CO -0.06 0.09 -1.08 -0.55 0.00 0.00 0.00 176.54 174.95 1jf3 h ASP 136 N 0.73 0.65 -0.02 0.19 3.32 -1.03 -0.42 116.42 119.84 1jf3 h ASP 136 Ca 0.40 -0.56 -0.01 0.00 0.02 0.00 0.00 57.03 56.88 1jf3 h ASP 136 Cb 0.41 -0.20 -0.00 0.00 0.22 0.00 0.00 39.33 39.76 1jf3 h ASP 136 CO -0.27 1.38 -0.01 0.40 -1.72 0.00 0.00 179.24 179.02 1jf3 h ILE 137 N 0.24 1.33 -0.09 0.35 2.04 -1.22 -1.43 117.51 118.74 1jf3 h ILE 137 Ca -0.12 -1.01 -0.15 0.00 1.00 0.00 0.00 64.86 64.58 1jf3 h ILE 137 Cb 1.74 1.98 -0.01 0.00 -0.74 0.00 0.00 36.82 39.78 1jf3 h ILE 137 CO 0.19 0.27 -0.62 0.77 0.00 0.00 0.00 178.15 178.76 1jf3 h SER 138 N -0.37 0.35 -0.63 1.72 4.64 -1.31 -2.29 113.55 115.66 1jf3 h SER 138 Ca 0.00 -0.20 0.02 0.00 -0.47 0.00 0.00 61.79 61.14 1jf3 h SER 138 Cb 0.44 -0.10 -0.04 0.00 -0.31 0.00 0.00 62.40 62.39 1jf3 h SER 138 CO 0.00 0.88 0.40 1.23 -0.87 0.00 0.00 176.83 178.47 1jf3 h GLY 139 N 1.39 0.90 1.42 -0.77 0.00 -1.02 -0.43 103.07 104.56 1jf3 h GLY 139 Ca -0.01 -0.30 -0.14 0.00 0.00 0.00 0.00 47.33 46.88 1jf3 h GLY 139 CO 0.10 0.27 -0.39 0.00 0.00 0.00 0.00 176.54 176.52 1jf3 h ALA 140 N 1.26 0.80 -0.17 3.60 0.00 -1.16 -2.22 119.26 121.37 1jf3 h ALA 140 Ca 0.25 -0.44 -0.01 0.00 0.00 0.00 0.00 54.91 54.71 1jf3 h ALA 140 Cb -0.01 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.66 1jf3 h ALA 140 CO -0.09 0.65 0.06 1.25 0.00 0.00 0.00 179.25 181.12 1jf3 h LEU 141 N 0.53 0.24 -1.03 0.00 6.46 -1.02 -2.55 115.31 117.94 1jf3 h LEU 141 Ca 0.05 -0.19 0.12 0.00 -0.12 0.00 0.00 57.88 57.74 1jf3 h LEU 141 Cb 0.90 -0.06 -0.08 0.00 -0.73 0.00 0.00 40.66 40.69 1jf3 h LEU 141 CO 0.08 0.36 0.63 0.40 -0.62 0.00 0.00 178.44 179.29 1jf3 h ILE 142 N 0.10 0.92 -0.00 4.05 2.04 -1.00 -0.16 117.51 123.46 1jf3 h ILE 142 Ca 0.05 -0.34 -0.10 0.00 1.00 0.00 0.00 64.86 65.48 1jf3 h ILE 142 Cb 0.21 -0.15 -0.01 0.00 -0.74 0.00 0.00 36.82 36.13 1jf3 h ILE 142 CO -0.00 0.18 -0.49 0.77 0.00 0.00 0.00 178.15 178.61 1jf3 h SER 143 N 0.98 0.00 -0.30 1.72 4.64 -1.18 -0.28 113.55 119.13 1jf3 h SER 143 Ca 0.49 -0.00 -0.08 0.00 -0.47 0.00 0.00 61.79 61.74 1jf3 h SER 143 Cb 0.50 -0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.58 1jf3 h SER 143 CO -0.26 0.49 -0.11 1.23 -0.87 0.00 0.00 176.83 177.31 1jf3 h GLY 144 N 1.46 0.66 0.76 -0.77 0.00 -0.78 -2.54 103.07 101.87 1jf3 h GLY 144 Ca -0.00 -0.57 0.06 0.00 0.00 0.00 0.00 47.33 46.81 1jf3 h GLY 144 CO 0.06 0.52 0.61 -2.00 0.00 0.00 0.00 176.54 175.74 1jf3 h LEU 145 N 0.37 0.98 -1.50 3.11 6.46 -0.49 -2.73 115.31 121.51 1jf3 h LEU 145 Ca 0.07 0.01 0.00 0.00 -0.12 0.00 0.00 57.88 57.84 1jf3 h LEU 145 Cb 0.62 -0.20 0.00 0.00 -0.73 0.00 0.00 40.66 40.35 1jf3 h LEU 145 CO 0.04 0.64 0.00 0.00 -0.62 0.00 0.00 178.44 178.49 1jf3 n GLN 146 N -4.53 2.00 0.00 1.25 6.02 -0.17 -4.80 117.38 117.15 1jf3 n GLN 146 Ca 0.14 -1.49 0.07 0.00 -0.01 0.00 0.00 57.00 55.71 1jf3 n GLN 146 Cb 0.16 -1.45 0.41 0.00 1.02 0.00 0.00 30.24 30.38 1jf3 n GLN 146 CO 0.00 0.00 0.00 -1.13 -1.01 0.00 0.00 177.06 174.92