#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jf4 n LEU 2 N 0.00 -3.13 -4.81 0.99 7.99 -1.26 -5.06 117.00 111.72 1jf4 n LEU 2 Ca 0.00 0.86 -0.29 0.00 -0.01 0.00 0.00 56.01 56.57 1jf4 n LEU 2 Cb 0.00 -1.59 0.11 0.00 -0.11 0.00 0.00 43.42 41.83 1jf4 n LEU 2 CO 0.00 -0.54 0.72 -0.94 -1.51 0.00 0.00 177.39 175.12 1jf4 s SER 3 N -0.14 4.11 0.33 -1.43 1.04 -1.26 -4.81 113.70 111.54 1jf4 s SER 3 Ca 0.00 1.11 0.02 0.00 0.48 0.00 0.00 55.95 57.55 1jf4 s SER 3 Cb 0.00 -1.76 0.57 0.00 0.10 0.00 0.00 66.02 64.94 1jf4 s SER 3 CO 0.00 -2.19 1.95 0.00 0.98 0.00 0.00 173.24 173.98 1jf4 h ALA 4 N -1.24 1.44 -0.57 5.32 0.00 -1.99 -0.08 119.26 122.13 1jf4 h ALA 4 Ca -0.48 -0.11 -0.08 0.00 0.00 0.00 0.00 54.91 54.24 1jf4 h ALA 4 Cb 1.30 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 18.84 1jf4 h ALA 4 CO 0.61 0.45 0.03 0.00 0.00 0.00 0.00 179.25 180.34 1jf4 h ALA 5 N 1.53 0.96 -0.32 0.00 0.00 -1.99 -1.54 119.26 117.91 1jf4 h ALA 5 Ca 0.20 -0.28 -0.17 0.00 0.00 0.00 0.00 54.91 54.66 1jf4 h ALA 5 Cb 0.06 -0.22 -0.00 0.00 0.00 0.00 0.00 17.79 17.63 1jf4 h ALA 5 CO -0.03 0.63 -0.46 1.96 0.00 0.00 0.00 179.25 181.36 1jf4 h GLN 6 N 0.90 0.87 -0.80 0.00 4.20 -1.78 -1.37 115.11 117.12 1jf4 h GLN 6 Ca 0.17 -0.51 0.01 0.00 0.06 0.00 0.00 58.65 58.38 1jf4 h GLN 6 Cb 0.49 0.04 -0.04 0.00 0.30 0.00 0.00 27.48 28.27 1jf4 h GLN 6 CO 0.02 1.15 0.53 0.00 -0.67 0.00 0.00 178.83 179.86 1jf4 h ARG 7 N 0.65 1.04 -0.25 1.46 3.08 -0.92 -1.89 114.38 117.55 1jf4 h ARG 7 Ca 0.03 -0.06 -0.19 0.00 0.07 0.00 0.00 59.98 59.83 1jf4 h ARG 7 Cb 1.06 -0.23 0.00 0.00 0.08 0.00 0.00 29.97 30.88 1jf4 h ARG 7 CO 0.11 0.69 -0.61 0.37 -1.07 0.00 0.00 179.97 179.46 1jf4 h GLN 8 N 1.07 0.84 -0.36 0.04 -0.00 -1.13 -1.75 115.11 113.81 1jf4 h GLN 8 Ca 0.29 -0.56 -0.07 0.00 -0.00 0.00 0.00 58.65 58.31 1jf4 h GLN 8 Cb -0.11 0.08 -0.01 0.00 0.00 0.00 0.00 27.48 27.44 1jf4 h GLN 8 CO -0.07 1.19 -0.03 0.28 0.00 0.00 0.00 178.83 180.20 1jf4 h VAL 9 N 0.62 1.27 -0.28 2.39 2.07 -1.04 -2.31 116.25 118.97 1jf4 h VAL 9 Ca -0.00 -1.05 -0.13 0.00 0.82 0.00 0.00 66.70 66.33 1jf4 h VAL 9 Cb 1.22 1.23 -0.01 0.00 -1.52 0.00 0.00 31.29 32.20 1jf4 h VAL 9 CO 0.13 0.35 -0.37 -0.37 0.02 0.00 0.00 177.57 177.32 1jf4 h VAL 10 N 0.46 1.29 -0.59 2.57 -1.51 -1.34 -1.69 116.25 115.44 1jf4 h VAL 10 Ca 0.10 -1.53 -0.08 0.00 -1.23 0.00 0.00 66.70 63.96 1jf4 h VAL 10 Cb 0.51 1.48 -0.02 0.00 -2.13 0.00 0.00 31.29 31.13 1jf4 h VAL 10 CO 0.03 0.49 0.07 0.00 -1.23 0.00 0.00 177.57 176.92 1jf4 h ALA 11 N 1.06 1.00 0.13 5.19 0.00 -1.31 -0.91 119.26 124.41 1jf4 h ALA 11 Ca 0.05 -0.27 -0.30 0.00 0.00 0.00 0.00 54.91 54.39 1jf4 h ALA 11 Cb 0.89 -0.23 0.03 0.00 0.00 0.00 0.00 17.79 18.47 1jf4 h ALA 11 CO 0.08 0.63 -1.26 0.66 0.00 0.00 0.00 179.25 179.36 1jf4 h SER 12 N 0.92 0.85 1.20 0.00 4.64 -1.32 -3.29 113.55 116.55 1jf4 h SER 12 Ca 0.18 -0.80 -0.06 0.00 -0.47 0.00 0.00 61.79 60.65 1jf4 h SER 12 Cb 0.44 -0.27 -0.01 0.00 -0.31 0.00 0.00 62.40 62.25 1jf4 h SER 12 CO 0.01 1.60 -0.26 0.71 -0.87 0.00 0.00 176.83 178.02 1jf4 h THR 13 N 0.26 0.55 -0.61 2.95 1.35 -1.30 -3.12 112.91 112.99 1jf4 h THR 13 Ca -0.19 -1.37 0.06 0.00 -0.55 0.00 0.00 66.41 64.36 1jf4 h THR 13 Cb 1.93 1.96 -0.04 0.00 -1.73 0.00 0.00 68.15 70.27 1jf4 h THR 13 CO 0.24 0.26 0.40 -0.25 -0.25 0.00 0.00 175.52 175.92 1jf4 h TRP 14 N 0.00 0.61 -0.85 4.73 2.91 -1.23 -0.45 115.95 121.67 1jf4 h TRP 14 Ca -0.00 0.02 0.06 0.00 1.13 0.00 0.00 58.89 60.09 1jf4 h TRP 14 Cb 0.93 -0.20 -0.06 0.00 -0.51 0.00 0.00 29.16 29.32 1jf4 h TRP 14 CO 0.00 0.33 0.53 -0.22 -1.03 0.00 0.00 178.44 178.05 1jf4 h LYS 15 N 0.62 0.94 0.03 2.65 3.64 -1.64 0.40 116.57 123.20 1jf4 h LYS 15 Ca 0.26 -0.06 -0.25 0.00 -1.27 0.00 0.00 60.65 59.33 1jf4 h LYS 15 Cb 0.24 -0.21 0.01 0.00 -0.41 0.00 0.00 32.23 31.86 1jf4 h LYS 15 CO -0.08 0.62 -1.04 -0.44 -2.27 0.00 0.00 179.45 176.25 1jf4 h ASP 16 N 0.97 0.66 -0.52 4.20 3.32 -1.53 -2.86 116.42 120.67 1jf4 h ASP 16 Ca 0.37 -0.56 -0.10 0.00 0.02 0.00 0.00 57.03 56.76 1jf4 h ASP 16 Cb 0.16 -0.20 -0.02 0.00 0.22 0.00 0.00 39.33 39.48 1jf4 h ASP 16 CO -0.17 1.37 -0.08 0.40 -1.72 0.00 0.00 179.24 179.03 1jf4 h ILE 17 N 0.26 1.27 -0.53 0.35 2.04 -0.68 -3.05 117.51 117.17 1jf4 h ILE 17 Ca -0.11 -1.22 -0.07 0.00 1.00 0.00 0.00 64.86 64.46 1jf4 h ILE 17 Cb 1.69 1.00 -0.02 0.00 -0.74 0.00 0.00 36.82 38.75 1jf4 h ILE 17 CO 0.19 0.43 0.06 0.00 0.00 0.00 0.00 178.15 178.83 1jf4 h ALA 18 N 0.92 1.11 -0.77 1.87 0.00 -0.29 -3.36 119.26 118.75 1jf4 h ALA 18 Ca 0.14 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.80 1jf4 h ALA 18 Cb 0.64 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 18.22 1jf4 h ALA 18 CO 0.04 0.58 0.00 0.41 0.00 0.00 0.00 179.25 180.28 1jf4 n GLY 19 N -0.71 2.80 0.86 0.00 0.00 -1.08 -1.15 105.19 105.92 1jf4 n GLY 19 Ca 0.03 -0.28 0.08 0.00 0.00 0.00 0.00 46.02 45.86 1jf4 n GLY 19 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1jf4 n SER 20 N 1.26 3.09 -0.04 1.61 3.41 -1.26 -4.46 113.62 117.23 1jf4 n SER 20 Ca 0.00 -1.91 0.05 0.00 -0.26 0.00 0.00 58.87 56.75 1jf4 n SER 20 Cb 0.00 -0.25 0.08 0.00 -0.26 0.00 0.00 64.21 63.78 1jf4 n SER 20 CO 0.00 0.00 0.00 -0.90 -0.16 0.00 0.00 175.04 173.98 1jf4 n ASP 21 N 0.98 2.17 -3.88 4.04 3.85 -1.14 -4.99 116.55 117.58 1jf4 n ASP 21 Ca 0.15 -2.58 -0.29 0.00 -0.71 0.00 0.00 54.79 51.36 1jf4 n ASP 21 Cb 0.48 -0.23 0.03 0.00 -1.35 0.00 0.00 41.12 40.05 1jf4 n ASP 21 CO 0.00 0.00 0.00 -3.20 -1.01 0.00 0.00 177.20 172.99 1jf4 n ASN 22 N -1.00 -4.49 -0.06 -1.12 5.15 -0.55 -1.65 115.26 111.53 1jf4 n ASN 22 Ca 0.09 -0.77 -0.01 0.00 -0.60 0.00 0.00 54.58 53.29 1jf4 n ASN 22 Cb 0.46 -3.96 -0.00 0.00 -0.53 0.00 0.00 39.78 35.75 1jf4 n ASN 22 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 1jf4 n GLY 23 N -1.70 0.41 0.34 8.20 0.00 -0.30 -4.07 105.19 108.08 1jf4 n GLY 23 Ca 0.00 -0.10 -0.02 0.00 0.00 0.00 0.00 46.02 45.90 1jf4 n GLY 23 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jf4 h ALA 24 N 0.00 1.16 -0.88 4.61 0.00 -1.59 -1.64 119.26 120.92 1jf4 h ALA 24 Ca -0.02 -0.06 -0.02 0.00 0.00 0.00 0.00 54.91 54.81 1jf4 h ALA 24 Cb 0.33 -0.35 -0.04 0.00 0.00 0.00 0.00 17.79 17.72 1jf4 h ALA 24 CO 0.02 0.52 0.46 0.78 0.00 0.00 0.00 179.25 181.03 1jf4 h GLY 25 N 1.20 1.33 1.05 0.00 0.00 -1.92 -1.38 103.07 103.35 1jf4 h GLY 25 Ca 0.34 -0.62 -0.05 0.00 0.00 0.00 0.00 47.33 47.00 1jf4 h GLY 25 CO -0.09 0.59 0.29 -2.08 0.00 0.00 0.00 176.54 175.25 1jf4 h VAL 26 N 1.24 1.26 -0.56 4.60 2.07 -1.78 -1.78 116.25 121.31 1jf4 h VAL 26 Ca 0.31 -0.87 -0.08 0.00 0.82 0.00 0.00 66.70 66.88 1jf4 h VAL 26 Cb 0.06 0.36 -0.02 0.00 -1.52 0.00 0.00 31.29 30.16 1jf4 h VAL 26 CO -0.05 0.35 0.04 1.23 0.02 0.00 0.00 177.57 179.16 1jf4 h GLY 27 N 1.15 1.04 0.77 2.17 0.00 -0.76 -0.63 103.07 106.81 1jf4 h GLY 27 Ca 0.26 -0.74 -0.00 0.00 0.00 0.00 0.00 47.33 46.85 1jf4 h GLY 27 CO -0.02 0.68 -0.03 1.70 0.00 0.00 0.00 176.54 178.87 1jf4 h LYS 28 N 0.85 -0.08 -0.58 4.80 3.64 -1.16 -2.35 116.57 121.69 1jf4 h LYS 28 Ca 0.16 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.55 1jf4 h LYS 28 Cb 0.49 0.02 -0.03 0.00 -0.41 0.00 0.00 32.23 32.30 1jf4 h LYS 28 CO 0.02 0.16 0.37 1.49 -2.27 0.00 0.00 179.45 179.22 1jf4 h GLU 29 N -0.32 0.77 0.40 1.90 4.81 -1.24 -0.74 114.58 120.17 1jf4 h GLU 29 Ca -0.01 -0.06 -0.01 0.00 -0.13 0.00 0.00 59.36 59.16 1jf4 h GLU 29 Cb 0.28 -0.17 -0.02 0.00 0.63 0.00 0.00 28.75 29.47 1jf4 h GLU 29 CO 0.01 0.53 -0.37 0.00 -0.73 0.00 0.00 179.01 178.45 1jf4 h PHE 31 N -0.79 0.00 -0.08 0.00 0.04 -1.37 -1.26 116.94 113.47 1jf4 h PHE 31 Ca -0.03 0.00 -0.02 0.00 2.80 0.00 0.00 57.97 60.72 1jf4 h PHE 31 Cb 0.70 0.00 -0.00 0.00 2.20 0.00 0.00 35.95 38.85 1jf4 h PHE 31 CO -0.20 0.54 -0.02 1.15 -0.60 0.00 0.00 178.31 179.18 1jf4 h THR 32 N 0.00 1.30 -0.56 -1.55 2.02 -0.97 -1.41 112.91 111.73 1jf4 h THR 32 Ca -0.01 -0.96 -0.09 0.00 0.77 0.00 0.00 66.41 66.12 1jf4 h THR 32 Cb 1.03 1.77 -0.02 0.00 -1.74 0.00 0.00 68.15 69.19 1jf4 h THR 32 CO 0.07 0.27 -0.02 0.11 0.37 0.00 0.00 175.52 176.32 1jf4 h LYS 33 N -0.17 0.98 -0.10 6.66 1.57 -1.19 -1.50 116.57 122.81 1jf4 h LYS 33 Ca 0.02 -0.31 -0.00 0.00 -1.87 0.00 0.00 60.65 58.49 1jf4 h LYS 33 Cb 0.43 -0.09 -0.00 0.00 0.08 0.00 0.00 32.23 32.65 1jf4 h LYS 33 CO 0.01 0.98 0.06 0.35 -0.57 0.00 0.00 179.45 180.28 1jf4 h PHE 34 N 0.90 0.13 0.00 -1.35 3.57 -1.19 -1.93 116.94 117.06 1jf4 h PHE 34 Ca 0.16 0.00 -0.04 0.00 3.53 0.00 0.00 57.97 61.62 1jf4 h PHE 34 Cb 0.56 -0.04 -0.01 0.00 2.79 0.00 0.00 35.95 39.25 1jf4 h PHE 34 CO 0.04 0.11 -0.20 -0.07 -2.23 0.00 0.00 178.31 175.96 1jf4 h LEU 35 N 0.10 0.00 -0.74 0.59 3.38 -1.19 -1.57 115.31 115.88 1jf4 h LEU 35 Ca 0.03 0.00 -0.13 0.00 0.09 0.00 0.00 57.88 57.87 1jf4 h LEU 35 Cb 0.02 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.76 1jf4 h LEU 35 CO -0.01 0.20 -0.63 0.28 0.09 0.00 0.00 178.44 178.37 1jf4 h SER 36 N 0.00 0.01 0.72 -0.43 0.02 -1.06 -3.22 113.55 109.58 1jf4 h SER 36 Ca -0.00 -0.00 -0.26 0.00 -0.84 0.00 0.00 61.79 60.69 1jf4 h SER 36 Cb 0.78 -0.00 -0.03 0.00 0.14 0.00 0.00 62.40 63.29 1jf4 h SER 36 CO 0.03 0.63 -1.32 0.00 -1.14 0.00 0.00 176.83 175.03 1jf4 h ALA 37 N 1.37 0.42 -2.81 3.77 0.00 -1.15 -3.41 119.26 117.44 1jf4 h ALA 37 Ca -0.01 -1.09 -0.60 0.00 0.00 0.00 0.00 54.91 53.21 1jf4 h ALA 37 Cb 1.11 0.11 -0.40 0.00 0.00 0.00 0.00 17.79 18.62 1jf4 h ALA 37 CO 0.08 1.29 -0.78 -1.01 0.00 0.00 0.00 179.25 178.83 1jf4 s HIS 38 N -2.66 1.81 0.52 0.00 3.76 -0.61 -4.95 115.29 113.17 1jf4 s HIS 38 Ca -0.03 -2.40 0.25 0.00 -0.15 0.00 0.00 55.06 52.73 1jf4 s HIS 38 Cb 0.09 -1.65 1.56 0.00 1.11 0.00 0.00 32.58 33.68 1jf4 s HIS 38 CO 0.83 -0.77 2.17 0.45 -0.85 0.00 0.00 174.74 176.57 1jf4 h HIS 39 N 6.39 0.00 0.00 1.40 -0.00 -1.80 -0.43 115.15 120.71 1jf4 h HIS 39 Ca 0.08 0.00 -0.02 0.00 -0.00 0.00 0.00 60.37 60.43 1jf4 h HIS 39 Cb 0.91 0.00 -0.00 0.00 -0.00 0.00 0.00 27.41 28.32 1jf4 h HIS 39 CO 0.46 0.05 -0.07 0.38 -0.00 0.00 0.00 177.93 178.74 1jf4 h ASP 40 N 0.00 0.00 1.64 2.45 2.03 -1.92 -2.64 116.42 117.97 1jf4 h ASP 40 Ca -0.00 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.30 1jf4 h ASP 40 Cb 0.11 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 38.61 1jf4 h ASP 40 CO 0.01 0.07 -0.08 0.24 -1.03 0.00 0.00 179.24 178.46 1jf4 h MET 41 N 0.00 0.00 -0.93 4.15 2.86 -1.42 -3.34 114.93 116.24 1jf4 h MET 41 Ca -0.00 0.00 0.08 0.00 -2.06 0.00 0.00 59.70 57.72 1jf4 h MET 41 Cb 0.32 0.00 -0.07 0.00 0.06 0.00 0.00 31.60 31.91 1jf4 h MET 41 CO 0.01 0.00 0.58 0.00 1.06 0.00 0.00 176.91 178.56 1jf4 h ALA 42 N 2.28 1.32 0.00 6.32 0.00 -1.60 -1.71 119.26 125.87 1jf4 h ALA 42 Ca 0.00 -0.00 -0.04 0.00 0.00 0.00 0.00 54.91 54.87 1jf4 h ALA 42 Cb 0.86 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.41 1jf4 h ALA 42 CO 0.00 0.29 -0.18 0.00 0.00 0.00 0.00 179.25 179.36 1jf4 h ALA 43 N 1.46 1.53 -0.28 0.00 0.00 -1.74 -1.56 119.26 118.68 1jf4 h ALA 43 Ca 0.42 -0.17 -0.13 0.00 0.00 0.00 0.00 54.91 55.04 1jf4 h ALA 43 Cb 0.27 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 1jf4 h ALA 43 CO -0.20 0.23 -0.36 0.28 0.00 0.00 0.00 179.25 179.19 1jf4 h VAL 44 N 0.00 1.29 0.00 0.00 2.07 -1.52 -2.96 116.25 115.13 1jf4 h VAL 44 Ca -0.00 -1.51 0.00 0.00 0.82 0.00 0.00 66.70 66.01 1jf4 h VAL 44 Cb 0.36 1.46 0.00 0.00 -1.52 0.00 0.00 31.29 31.59 1jf4 h VAL 44 CO 0.02 0.48 -0.12 -0.26 0.02 0.00 0.00 177.57 177.72 1jf4 h PHE 45 N 0.53 0.00 0.00 1.57 0.04 -1.35 -1.82 116.94 115.92 1jf4 h PHE 45 Ca 0.05 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.82 1jf4 h PHE 45 Cb 0.87 0.00 0.00 0.00 2.20 0.00 0.00 35.95 39.02 1jf4 h PHE 45 CO 0.04 0.00 0.00 0.41 -0.60 0.00 0.00 178.31 178.16 1jf4 n GLY 46 N 1.14 0.48 3.94 -1.45 0.00 -0.74 -4.34 105.19 104.20 1jf4 n GLY 46 Ca 0.04 -0.93 -0.27 0.00 0.00 0.00 0.00 46.02 44.86 1jf4 n GLY 46 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1jf4 s PHE 47 N -2.00 3.48 -0.01 1.61 0.08 -0.66 -5.01 117.98 115.47 1jf4 s PHE 47 Ca 0.00 0.24 0.22 0.00 0.12 0.00 0.00 56.93 57.51 1jf4 s PHE 47 Cb 0.00 -1.77 0.63 0.00 -0.57 0.00 0.00 43.02 41.31 1jf4 s PHE 47 CO 0.00 0.43 1.70 0.66 -0.10 0.00 0.00 175.22 177.91 1jf4 h SER 48 N 2.00 0.00 0.00 1.36 4.64 -1.96 -3.37 113.55 116.21 1jf4 h SER 48 Ca -0.48 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.84 1jf4 h SER 48 Cb 1.19 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.28 1jf4 h SER 48 CO 0.68 0.27 0.00 0.61 -0.87 0.00 0.00 176.83 177.52 1jf4 n GLY 49 N 0.55 -1.42 0.25 -0.77 0.00 -1.26 -4.99 105.19 97.55 1jf4 n GLY 49 Ca 0.01 -1.12 0.11 0.00 0.00 0.00 0.00 46.02 45.02 1jf4 n GLY 49 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jf4 h ALA 50 N 0.00 1.27 -0.39 4.61 0.00 -1.90 -2.84 119.26 120.01 1jf4 h ALA 50 Ca 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 54.76 1jf4 h ALA 50 Cb 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.76 1jf4 h ALA 50 CO 0.00 0.21 0.00 -1.13 0.00 0.00 0.00 179.25 178.33 1jf4 n SER 51 N -3.68 2.71 -4.72 0.00 3.41 -1.26 -4.77 113.62 105.31 1jf4 n SER 51 Ca -0.02 -1.92 -0.43 0.00 -0.26 0.00 0.00 58.87 56.25 1jf4 n SER 51 Cb 0.28 -0.25 -0.02 0.00 -0.26 0.00 0.00 64.21 63.96 1jf4 n SER 51 CO 0.00 0.00 0.00 -0.67 -0.16 0.00 0.00 175.04 174.21 1jf4 n ASP 52 N 0.99 3.69 -0.24 4.04 -0.08 -1.08 -4.88 116.55 118.99 1jf4 n ASP 52 Ca 0.18 1.12 0.29 0.00 -1.51 0.00 0.00 54.79 54.86 1jf4 n ASP 52 Cb 0.47 -1.55 0.68 0.00 2.34 0.00 0.00 41.12 43.06 1jf4 n ASP 52 CO 0.00 0.00 0.00 -0.65 0.12 0.00 0.00 177.20 176.67 1jf4 h PRO 53 N 5.31 0.09 0.00 -0.67 0.11 -1.92 -1.83 132.00 133.08 1jf4 h PRO 53 Ca -0.46 -0.01 -0.00 0.00 0.11 0.00 0.00 66.00 65.65 1jf4 h PRO 53 Cb 1.23 -0.02 -0.00 0.00 0.11 0.00 0.00 31.00 32.32 1jf4 h PRO 53 CO 0.84 0.06 -0.00 0.78 -0.21 0.00 0.00 178.00 179.46 1jf4 h GLY 54 N 0.09 0.00 0.71 -0.55 0.00 -1.96 -3.04 103.07 98.31 1jf4 h GLY 54 Ca 0.49 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.81 1jf4 h GLY 54 CO -0.06 0.00 -0.02 -2.08 0.00 0.00 0.00 176.54 174.38 1jf4 h VAL 55 N 0.00 1.15 -0.37 4.60 2.07 -1.66 -0.23 116.25 121.80 1jf4 h VAL 55 Ca -0.00 -0.66 -0.05 0.00 0.82 0.00 0.00 66.70 66.81 1jf4 h VAL 55 Cb 0.01 1.58 -0.02 0.00 -1.52 0.00 0.00 31.29 31.35 1jf4 h VAL 55 CO 0.00 0.17 0.00 0.00 0.02 0.00 0.00 177.57 177.76 1jf4 h ALA 56 N 0.57 1.31 -0.13 1.67 0.00 -1.73 -0.01 119.26 120.93 1jf4 h ALA 56 Ca -0.01 -0.22 -0.03 0.00 0.00 0.00 0.00 54.91 54.66 1jf4 h ALA 56 Cb 0.32 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 17.95 1jf4 h ALA 56 CO 0.01 0.47 -0.03 0.22 0.00 0.00 0.00 179.25 179.93 1jf4 h ASP 57 N 0.56 0.25 -0.59 0.00 3.58 -1.45 -2.28 116.42 116.50 1jf4 h ASP 57 Ca 0.12 -0.36 -0.04 0.00 0.42 0.00 0.00 57.03 57.17 1jf4 h ASP 57 Cb 0.36 -0.07 -0.03 0.00 1.72 0.00 0.00 39.33 41.31 1jf4 h ASP 57 CO 0.01 0.56 0.21 0.25 -2.88 0.00 0.00 179.24 177.39 1jf4 h LEU 58 N -0.05 0.84 -0.99 2.28 5.85 -0.90 -2.58 115.31 119.76 1jf4 h LEU 58 Ca 0.03 -0.19 0.07 0.00 0.84 0.00 0.00 57.88 58.63 1jf4 h LEU 58 Cb 0.44 -0.22 -0.07 0.00 0.37 0.00 0.00 40.66 41.19 1jf4 h LEU 58 CO 0.01 0.81 0.63 1.23 -0.34 0.00 0.00 178.44 180.78 1jf4 h GLY 59 N 0.83 1.51 0.92 3.75 0.00 -0.90 -0.55 103.07 108.63 1jf4 h GLY 59 Ca 0.19 -0.46 -0.06 0.00 0.00 0.00 0.00 47.33 47.00 1jf4 h GLY 59 CO -0.01 0.32 -0.02 0.00 0.00 0.00 0.00 176.54 176.83 1jf4 h ALA 60 N 1.45 0.47 -0.43 3.60 0.00 -1.27 -2.43 119.26 120.64 1jf4 h ALA 60 Ca 0.43 -0.26 -0.07 0.00 0.00 0.00 0.00 54.91 55.01 1jf4 h ALA 60 Cb 0.18 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 1jf4 h ALA 60 CO -0.18 0.25 -0.04 0.87 0.00 0.00 0.00 179.25 180.16 1jf4 h LYS 61 N 0.42 0.73 -0.16 0.00 1.57 -1.00 -1.79 116.57 116.35 1jf4 h LYS 61 Ca 0.09 -0.20 -0.05 0.00 -1.87 0.00 0.00 60.65 58.62 1jf4 h LYS 61 Cb 0.49 -0.08 -0.00 0.00 0.08 0.00 0.00 32.23 32.71 1jf4 h LYS 61 CO 0.02 0.77 -0.09 0.28 -0.57 0.00 0.00 179.45 179.85 1jf4 h VAL 62 N 0.68 1.32 0.00 0.50 2.07 -1.14 -2.50 116.25 117.18 1jf4 h VAL 62 Ca 0.13 -1.17 -0.09 0.00 0.82 0.00 0.00 66.70 66.39 1jf4 h VAL 62 Cb 0.47 1.76 -0.01 0.00 -1.52 0.00 0.00 31.29 31.99 1jf4 h VAL 62 CO 0.02 0.34 -0.43 -0.07 0.02 0.00 0.00 177.57 177.46 1jf4 h LEU 63 N -0.00 0.00 -0.64 2.57 -0.00 -1.40 -1.74 115.31 114.10 1jf4 h LEU 63 Ca 0.03 0.00 -0.13 0.00 -0.00 0.00 0.00 57.88 57.78 1jf4 h LEU 63 Cb 0.58 0.00 -0.01 0.00 -0.00 0.00 0.00 40.66 41.23 1jf4 h LEU 63 CO 0.03 0.43 -0.37 0.00 -0.00 0.00 0.00 178.44 178.52 1jf4 h ALA 64 N 1.57 0.82 -0.12 1.53 0.00 -1.32 -2.16 119.26 119.58 1jf4 h ALA 64 Ca -0.00 -0.43 -0.15 0.00 0.00 0.00 0.00 54.91 54.32 1jf4 h ALA 64 Cb 0.84 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.51 1jf4 h ALA 64 CO 0.06 0.65 -0.57 0.37 0.00 0.00 0.00 179.25 179.75 1jf4 h GLN 65 N 0.54 0.38 -0.54 0.00 5.75 -1.14 -2.60 115.11 117.51 1jf4 h GLN 65 Ca 0.05 -0.25 -0.08 0.00 -0.15 0.00 0.00 58.65 58.23 1jf4 h GLN 65 Cb 0.89 0.03 -0.02 0.00 1.07 0.00 0.00 27.48 29.45 1jf4 h GLN 65 CO 0.08 0.85 0.03 0.82 -2.65 0.00 0.00 178.83 177.96 1jf4 h ILE 66 N 0.29 1.25 -0.61 2.39 2.04 -1.16 -0.60 117.51 121.11 1jf4 h ILE 66 Ca 0.00 -1.02 -0.01 0.00 1.00 0.00 0.00 64.86 64.83 1jf4 h ILE 66 Cb 1.09 0.80 -0.03 0.00 -0.74 0.00 0.00 36.82 37.94 1jf4 h ILE 66 CO 0.10 0.37 0.33 1.23 0.00 0.00 0.00 178.15 180.17 1jf4 h GLY 67 N 1.00 0.90 0.80 5.37 0.00 -1.18 0.18 103.07 110.14 1jf4 h GLY 67 Ca 0.16 -0.39 -0.07 0.00 0.00 0.00 0.00 47.33 47.03 1jf4 h GLY 67 CO 0.02 0.38 -0.17 -2.08 0.00 0.00 0.00 176.54 174.68 1jf4 h VAL 68 N 0.85 1.33 -0.93 4.60 2.07 -1.09 -2.35 116.25 120.73 1jf4 h VAL 68 Ca 0.22 -1.32 0.03 0.00 0.82 0.00 0.00 66.70 66.44 1jf4 h VAL 68 Cb 0.03 1.78 -0.05 0.00 -1.52 0.00 0.00 31.29 31.53 1jf4 h VAL 68 CO -0.04 0.40 0.61 0.00 0.02 0.00 0.00 177.57 178.57 1jf4 h ALA 69 N 0.64 1.38 -0.73 1.67 0.00 -0.76 -2.34 119.26 119.13 1jf4 h ALA 69 Ca 0.03 -0.05 -0.07 0.00 0.00 0.00 0.00 54.91 54.82 1jf4 h ALA 69 Cb 0.71 -0.35 -0.03 0.00 0.00 0.00 0.00 17.79 18.12 1jf4 h ALA 69 CO 0.04 0.54 0.20 0.28 0.00 0.00 0.00 179.25 180.32 1jf4 h VAL 70 N 1.20 1.26 0.00 0.00 2.07 -0.62 -2.61 116.25 117.56 1jf4 h VAL 70 Ca 0.36 -0.95 0.00 0.00 0.82 0.00 0.00 66.70 66.92 1jf4 h VAL 70 Cb -0.05 0.48 0.00 0.00 -1.52 0.00 0.00 31.29 30.21 1jf4 h VAL 70 CO -0.10 0.37 0.00 0.77 0.02 0.00 0.00 177.57 178.63 1jf4 h SER 71 N 1.10 0.00 -0.46 0.57 4.64 -0.89 -3.03 113.55 115.48 1jf4 h SER 71 Ca 0.23 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.55 1jf4 h SER 71 Cb 0.35 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.44 1jf4 h SER 71 CO -0.00 0.00 0.00 1.41 -0.87 0.00 0.00 176.83 177.37 1jf4 n HIS 72 N -2.60 0.61 0.29 4.77 8.25 -1.02 -4.71 115.22 120.82 1jf4 n HIS 72 Ca 0.02 -0.45 0.15 0.00 -0.26 0.00 0.00 57.72 57.17 1jf4 n HIS 72 Cb 0.27 -0.01 0.89 0.00 1.12 0.00 0.00 29.99 32.26 1jf4 n HIS 72 CO 0.00 0.00 0.00 1.25 0.64 0.00 0.00 176.34 178.23 1jf4 h LEU 73 N 2.95 0.00 -0.42 2.41 5.85 -1.35 -1.45 115.31 123.31 1jf4 h LEU 73 Ca 0.00 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.72 1jf4 h LEU 73 Cb 0.82 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.85 1jf4 h LEU 73 CO 0.00 0.02 0.00 0.61 -0.34 0.00 0.00 178.44 178.73 1jf4 n GLY 74 N -1.21 -1.36 2.85 3.75 0.00 -1.26 -4.06 105.19 103.90 1jf4 n GLY 74 Ca -0.03 0.04 -0.30 0.00 0.00 0.00 0.00 46.02 45.73 1jf4 n GLY 74 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1jf4 s ASP 75 N -4.12 4.16 0.19 1.61 -1.08 -0.54 -5.01 116.67 111.89 1jf4 s ASP 75 Ca 0.07 -2.36 -0.11 0.00 -0.52 0.00 0.00 52.55 49.62 1jf4 s ASP 75 Cb 0.11 -1.28 0.12 0.00 -1.46 0.00 0.00 42.92 40.41 1jf4 s ASP 75 CO 0.43 -0.32 1.82 -0.08 0.52 0.00 0.00 175.17 177.54 1jf4 h GLU 76 N 7.22 0.95 -0.37 4.34 4.81 -1.76 -1.99 114.58 127.78 1jf4 h GLU 76 Ca -0.06 -0.10 0.01 0.00 -0.13 0.00 0.00 59.36 59.08 1jf4 h GLU 76 Cb 0.96 -0.19 -0.02 0.00 0.63 0.00 0.00 28.75 30.13 1jf4 h GLU 76 CO 0.53 0.70 0.24 0.78 -0.73 0.00 0.00 179.01 180.54 1jf4 h GLY 77 N 0.94 0.49 0.47 1.92 0.00 -1.95 0.10 103.07 105.05 1jf4 h GLY 77 Ca 0.24 -0.18 -0.01 0.00 0.00 0.00 0.00 47.33 47.39 1jf4 h GLY 77 CO -0.04 0.17 -0.02 1.70 0.00 0.00 0.00 176.54 178.35 1jf4 h LYS 78 N 0.46 0.03 -0.67 4.80 3.64 -1.71 -2.45 116.57 120.67 1jf4 h LYS 78 Ca 0.14 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.50 1jf4 h LYS 78 Cb 0.01 0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 31.80 1jf4 h LYS 78 CO -0.03 0.58 0.43 1.98 -2.27 0.00 0.00 179.45 180.14 1jf4 h MET 79 N -0.51 0.90 -0.04 1.90 4.05 -1.08 -1.62 114.93 118.52 1jf4 h MET 79 Ca 0.00 -0.06 -0.17 0.00 -0.28 0.00 0.00 59.70 59.18 1jf4 h MET 79 Cb 0.57 -0.20 -0.01 0.00 -0.80 0.00 0.00 31.60 31.17 1jf4 h MET 79 CO 0.00 0.61 -0.73 -0.39 0.23 0.00 0.00 176.91 176.63 1jf4 h VAL 80 N 0.92 1.43 -0.47 -5.77 -1.51 -0.87 -1.54 116.25 108.42 1jf4 h VAL 80 Ca 0.25 -2.27 -0.05 0.00 -1.23 0.00 0.00 66.70 63.40 1jf4 h VAL 80 Cb -0.08 2.21 -0.02 0.00 -2.13 0.00 0.00 31.29 31.27 1jf4 h VAL 80 CO -0.05 0.67 0.09 0.00 -1.23 0.00 0.00 177.57 177.05 1jf4 h ALA 81 N 1.07 0.63 -0.07 5.19 0.00 -1.16 0.45 119.26 125.36 1jf4 h ALA 81 Ca -0.03 -0.22 -0.15 0.00 0.00 0.00 0.00 54.91 54.51 1jf4 h ALA 81 Cb 1.30 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.90 1jf4 h ALA 81 CO 0.11 0.34 -0.64 1.05 0.00 0.00 0.00 179.25 180.12 1jf4 h GLU 82 N 0.65 0.26 0.00 0.00 4.11 -1.24 -2.57 114.58 115.79 1jf4 h GLU 82 Ca 0.15 -0.19 -0.12 0.00 0.07 0.00 0.00 59.36 59.27 1jf4 h GLU 82 Cb 0.36 0.03 -0.02 0.00 0.50 0.00 0.00 28.75 29.63 1jf4 h GLU 82 CO 0.01 0.81 -0.57 0.52 0.07 0.00 0.00 179.01 179.84 1jf4 h MET 83 N 0.19 0.00 -0.66 1.06 2.86 -1.07 -2.60 114.93 114.71 1jf4 h MET 83 Ca -0.01 0.00 -0.05 0.00 -2.06 0.00 0.00 59.70 57.58 1jf4 h MET 83 Cb 1.16 0.00 -0.03 0.00 0.06 0.00 0.00 31.60 32.79 1jf4 h MET 83 CO 0.10 0.57 0.22 0.87 1.06 0.00 0.00 176.91 179.73 1jf4 h LYS 84 N 0.00 1.02 -0.79 1.72 1.57 -0.76 -1.26 116.57 118.06 1jf4 h LYS 84 Ca -0.01 -0.21 -0.03 0.00 -1.87 0.00 0.00 60.65 58.54 1jf4 h LYS 84 Cb 1.07 -0.15 -0.04 0.00 0.08 0.00 0.00 32.23 33.19 1jf4 h LYS 84 CO 0.07 0.88 0.39 0.00 -0.57 0.00 0.00 179.45 180.22 1jf4 h ALA 85 N 1.09 1.02 -0.80 3.86 0.00 -1.35 0.11 119.26 123.19 1jf4 h ALA 85 Ca 0.21 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 54.97 1jf4 h ALA 85 Cb 0.27 -0.31 -0.04 0.00 0.00 0.00 0.00 17.79 17.71 1jf4 h ALA 85 CO -0.01 0.58 0.50 0.28 0.00 0.00 0.00 179.25 180.60 1jf4 h VAL 86 N 1.12 1.22 -0.67 0.00 2.07 -1.22 -2.83 116.25 115.94 1jf4 h VAL 86 Ca 0.27 -0.45 -0.06 0.00 0.82 0.00 0.00 66.70 67.28 1jf4 h VAL 86 Cb 0.11 0.07 -0.03 0.00 -1.52 0.00 0.00 31.29 29.92 1jf4 h VAL 86 CO -0.04 0.22 0.18 1.23 0.02 0.00 0.00 177.57 179.18 1jf4 h GLY 87 N 1.10 1.14 1.01 2.17 0.00 -0.03 -2.39 103.07 106.06 1jf4 h GLY 87 Ca 0.29 -0.70 0.01 0.00 0.00 0.00 0.00 47.33 46.94 1jf4 h GLY 87 CO -0.06 0.65 0.66 -2.08 0.00 0.00 0.00 176.54 175.71 1jf4 h VAL 88 N 0.99 1.24 0.00 4.60 2.07 -0.69 -1.93 116.25 122.52 1jf4 h VAL 88 Ca 0.21 -0.46 -0.05 0.00 0.82 0.00 0.00 66.70 67.23 1jf4 h VAL 88 Cb 0.34 -0.20 -0.01 0.00 -1.52 0.00 0.00 31.29 29.90 1jf4 h VAL 88 CO -0.00 0.24 -0.22 0.03 0.02 0.00 0.00 177.57 177.64 1jf4 h ARG 89 N 1.33 0.00 0.00 1.57 3.08 -1.19 -2.83 114.38 116.33 1jf4 h ARG 89 Ca 0.37 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.42 1jf4 h ARG 89 Cb -0.13 0.00 0.00 0.00 0.08 0.00 0.00 29.97 29.92 1jf4 h ARG 89 CO -0.09 0.22 0.00 0.72 -1.07 0.00 0.00 179.97 179.76 1jf4 n HIS 90 N -3.96 0.14 -0.02 3.04 8.25 -0.74 -2.44 115.22 119.50 1jf4 n HIS 90 Ca -0.02 0.06 0.06 0.00 -0.26 0.00 0.00 57.72 57.56 1jf4 n HIS 90 Cb 0.31 -0.59 0.44 0.00 1.12 0.00 0.00 29.99 31.27 1jf4 n HIS 90 CO 0.00 0.00 0.00 0.87 0.64 0.00 0.00 176.34 177.85 1jf4 h LYS 91 N 0.00 0.50 -0.60 -0.41 1.57 -1.56 -2.94 116.57 113.14 1jf4 h LYS 91 Ca 0.00 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.75 1jf4 h LYS 91 Cb 0.24 -0.11 0.00 0.00 0.08 0.00 0.00 32.23 32.43 1jf4 h LYS 91 CO 0.00 0.33 0.00 0.41 -0.57 0.00 0.00 179.45 179.62 1jf4 n GLY 92 N -1.48 2.67 3.95 3.86 0.00 -1.02 -4.65 105.19 108.51 1jf4 n GLY 92 Ca 0.05 -0.69 -0.25 0.00 0.00 0.00 0.00 46.02 45.13 1jf4 n GLY 92 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1jf4 s TYR 93 N -1.18 3.48 0.00 1.61 2.02 -1.11 -4.91 117.35 117.26 1jf4 s TYR 93 Ca 0.42 0.15 0.00 0.00 -0.37 0.00 0.00 57.07 57.26 1jf4 s TYR 93 Cb 0.23 -1.70 0.00 0.00 -0.40 0.00 0.00 41.96 40.09 1jf4 s TYR 93 CO 0.26 0.45 0.00 0.41 -1.57 0.00 0.00 175.55 175.10 1jf4 n GLY 94 N -0.83 3.20 3.78 0.71 0.00 -1.26 -3.64 105.19 107.14 1jf4 n GLY 94 Ca -0.07 -0.04 -0.37 0.00 0.00 0.00 0.00 46.02 45.54 1jf4 n GLY 94 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1jf4 s ASN 95 N -4.00 7.36 -0.09 1.61 6.03 -0.68 -4.78 114.94 120.39 1jf4 s ASN 95 Ca 0.00 1.82 -0.00 0.00 -1.03 0.00 0.00 52.86 53.65 1jf4 s ASN 95 Cb 0.00 -2.57 0.07 0.00 -3.03 0.00 0.00 41.25 35.72 1jf4 s ASN 95 CO 0.00 -0.02 1.84 0.29 -2.03 0.00 0.00 177.10 177.18 1jf4 n LYS 96 N 0.73 1.24 -2.45 3.55 5.02 -1.24 -3.93 118.16 121.08 1jf4 n LYS 96 Ca 0.01 -0.49 -0.16 0.00 -2.02 0.00 0.00 58.31 55.65 1jf4 n LYS 96 Cb 0.50 -1.19 0.02 0.00 -0.02 0.00 0.00 35.03 34.34 1jf4 n LYS 96 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 1jf4 n HIS 97 N 0.96 2.25 -2.39 2.13 8.25 -1.26 -4.92 115.22 120.23 1jf4 n HIS 97 Ca 0.09 -2.51 -0.42 0.00 -0.26 0.00 0.00 57.72 54.62 1jf4 n HIS 97 Cb 0.55 -0.26 -0.03 0.00 1.12 0.00 0.00 29.99 31.38 1jf4 n HIS 97 CO 0.00 0.00 0.00 0.42 0.64 0.00 0.00 176.34 177.40 1jf4 s ILE 98 N -4.36 4.07 0.10 1.59 1.01 -1.25 -5.01 121.20 117.36 1jf4 s ILE 98 Ca 0.40 1.44 0.06 0.00 0.00 0.00 0.00 60.65 62.55 1jf4 s ILE 98 Cb 0.39 -3.92 -0.04 0.00 0.01 0.00 0.00 42.46 38.90 1jf4 s ILE 98 CO -0.03 0.02 -0.06 -0.54 0.00 0.00 0.00 174.94 174.33 1jf4 s LYS 99 N 2.02 2.29 0.48 2.79 1.02 -1.26 -5.03 119.74 122.04 1jf4 s LYS 99 Ca 0.58 -0.97 0.16 0.00 0.02 0.00 0.00 55.97 55.77 1jf4 s LYS 99 Cb -0.27 -2.39 1.16 0.00 -0.52 0.00 0.00 37.83 35.81 1jf4 s LYS 99 CO 0.24 0.51 2.04 0.00 -0.92 0.00 0.00 175.35 177.23 1jf4 h ALA 100 N 3.48 2.10 0.00 5.17 0.00 -1.97 -2.15 119.26 125.88 1jf4 h ALA 100 Ca -0.48 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.40 1jf4 h ALA 100 Cb 1.17 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.91 1jf4 h ALA 100 CO 0.55 -0.19 -0.08 0.93 0.00 0.00 0.00 179.25 180.47 1jf4 h GLU 101 N 0.22 0.00 0.00 0.00 3.07 -2.02 -2.74 114.58 113.12 1jf4 h GLU 101 Ca 0.19 0.00 -0.04 0.00 -0.50 0.00 0.00 59.36 59.00 1jf4 h GLU 101 Cb 0.45 0.00 -0.01 0.00 -0.84 0.00 0.00 28.75 28.35 1jf4 h GLU 101 CO -0.03 0.08 -0.21 1.88 -1.40 0.00 0.00 179.01 179.33 1jf4 h TYR 102 N 0.00 0.00 0.00 4.33 0.05 -1.81 -3.29 116.97 116.25 1jf4 h TYR 102 Ca -0.00 0.00 -0.12 0.00 0.05 0.00 0.00 58.73 58.66 1jf4 h TYR 102 Cb 0.23 0.00 -0.02 0.00 1.01 0.00 0.00 36.73 37.95 1jf4 h TYR 102 CO 0.00 0.21 -0.57 0.74 -1.05 0.00 0.00 178.16 177.48 1jf4 h PHE 103 N 0.00 0.00 -0.06 4.88 0.04 -1.65 -3.19 116.94 116.96 1jf4 h PHE 103 Ca -0.00 0.00 -0.03 0.00 2.80 0.00 0.00 57.97 60.74 1jf4 h PHE 103 Cb 0.74 0.00 -0.00 0.00 2.20 0.00 0.00 35.95 38.89 1jf4 h PHE 103 CO 0.00 0.57 -0.07 1.49 -0.60 0.00 0.00 178.31 179.70 1jf4 h GLU 104 N 0.00 0.15 0.00 1.51 4.81 -1.75 -2.24 114.58 117.06 1jf4 h GLU 104 Ca -0.01 -0.09 -0.01 0.00 -0.13 0.00 0.00 59.36 59.13 1jf4 h GLU 104 Cb 1.01 0.01 -0.00 0.00 0.63 0.00 0.00 28.75 30.40 1jf4 h GLU 104 CO 0.07 0.63 -0.07 -1.00 -0.73 0.00 0.00 179.01 177.92 1jf4 h PRO 105 N -0.32 0.00 -0.24 0.92 0.13 -1.77 -2.44 132.00 128.28 1jf4 h PRO 105 Ca 0.01 0.00 -0.12 0.00 -0.87 0.00 0.00 66.00 65.02 1jf4 h PRO 105 Cb 0.61 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 31.73 1jf4 h PRO 105 CO 0.02 0.07 -0.36 1.25 -0.23 0.00 0.00 178.00 178.74 1jf4 h LEU 106 N 0.00 0.55 -0.64 1.56 6.46 -1.51 -3.00 115.31 118.73 1jf4 h LEU 106 Ca -0.00 -0.23 0.00 0.00 -0.12 0.00 0.00 57.88 57.54 1jf4 h LEU 106 Cb 0.16 -0.15 -0.03 0.00 -0.73 0.00 0.00 40.66 39.90 1jf4 h LEU 106 CO 0.01 0.86 0.41 1.23 -0.62 0.00 0.00 178.44 180.33 1jf4 h GLY 107 N 1.06 0.91 1.03 3.75 0.00 -0.90 -1.05 103.07 107.88 1jf4 h GLY 107 Ca 0.05 -0.36 0.01 0.00 0.00 0.00 0.00 47.33 47.03 1jf4 h GLY 107 CO 0.07 0.35 0.64 0.00 0.00 0.00 0.00 176.54 177.60 1jf4 h ALA 108 N 1.22 1.32 -0.07 3.60 0.00 -1.46 -1.67 119.26 122.20 1jf4 h ALA 108 Ca 0.23 -0.06 -0.18 0.00 0.00 0.00 0.00 54.91 54.90 1jf4 h ALA 108 Cb -0.07 -0.39 -0.01 0.00 0.00 0.00 0.00 17.79 17.33 1jf4 h ALA 108 CO -0.05 0.63 -0.71 0.77 0.00 0.00 0.00 179.25 179.89 1jf4 h SER 109 N 1.30 0.43 -0.27 0.00 0.02 -1.32 -2.54 113.55 111.17 1jf4 h SER 109 Ca 0.36 -0.28 -0.04 0.00 -0.84 0.00 0.00 61.79 61.00 1jf4 h SER 109 Cb -0.13 -0.13 -0.01 0.00 0.14 0.00 0.00 62.40 62.27 1jf4 h SER 109 CO -0.08 1.00 0.02 0.25 -1.14 0.00 0.00 176.83 176.88 1jf4 h LEU 110 N 0.25 0.45 -1.26 5.07 5.85 -0.86 -1.79 115.31 123.01 1jf4 h LEU 110 Ca -0.03 -0.29 -0.03 0.00 0.84 0.00 0.00 57.88 58.38 1jf4 h LEU 110 Cb 1.28 -0.12 -0.02 0.00 0.37 0.00 0.00 40.66 42.16 1jf4 h LEU 110 CO 0.12 0.62 0.17 -0.07 -0.34 0.00 0.00 178.44 178.95 1jf4 h LEU 111 N 0.26 0.62 -0.29 2.25 3.38 -1.30 -0.82 115.31 119.41 1jf4 h LEU 111 Ca 0.08 -0.08 -0.05 0.00 0.09 0.00 0.00 57.88 57.92 1jf4 h LEU 111 Cb 0.38 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 40.96 1jf4 h LEU 111 CO 0.01 0.58 -0.01 -1.28 0.09 0.00 0.00 178.44 177.82 1jf4 h SER 112 N 0.68 0.52 -0.47 -0.43 0.87 -1.37 -1.38 113.55 111.96 1jf4 h SER 112 Ca 0.16 -0.32 -0.08 0.00 -1.23 0.00 0.00 61.79 60.32 1jf4 h SER 112 Cb 0.16 -0.14 -0.02 0.00 -0.44 0.00 0.00 62.40 61.96 1jf4 h SER 112 CO -0.01 0.71 -0.00 0.00 -0.53 0.00 0.00 176.83 177.00 1jf4 h ALA 113 N 0.82 1.01 -0.33 6.23 0.00 -0.76 -1.00 119.26 125.24 1jf4 h ALA 113 Ca 0.08 -0.28 -0.01 0.00 0.00 0.00 0.00 54.91 54.69 1jf4 h ALA 113 Cb 0.45 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 1jf4 h ALA 113 CO 0.02 0.61 0.15 0.52 0.00 0.00 0.00 179.25 180.55 1jf4 h MET 114 N 0.82 0.48 -0.35 0.00 2.07 -1.09 -2.20 114.93 114.65 1jf4 h MET 114 Ca 0.15 -0.07 -0.08 0.00 -2.07 0.00 0.00 59.70 57.63 1jf4 h MET 114 Cb 0.49 -0.08 -0.02 0.00 -1.87 0.00 0.00 31.60 30.12 1jf4 h MET 114 CO 0.02 0.45 -0.11 1.49 1.07 0.00 0.00 176.91 179.83 1jf4 h GLU 115 N 0.39 0.61 -0.47 1.72 4.81 -1.09 -1.16 114.58 119.40 1jf4 h GLU 115 Ca 0.11 -0.19 -0.04 0.00 -0.13 0.00 0.00 59.36 59.12 1jf4 h GLU 115 Cb 0.13 -0.06 -0.02 0.00 0.63 0.00 0.00 28.75 29.43 1jf4 h GLU 115 CO -0.01 0.71 0.14 1.25 -0.73 0.00 0.00 179.01 180.37 1jf4 h HIS 116 N 0.56 0.69 0.06 0.92 2.76 -0.85 0.81 115.15 120.10 1jf4 h HIS 116 Ca 0.10 -0.04 -0.11 0.00 -2.20 0.00 0.00 60.37 58.12 1jf4 h HIS 116 Cb 0.53 -0.21 0.01 0.00 1.55 0.00 0.00 27.41 29.29 1jf4 h HIS 116 CO 0.02 0.58 -0.46 -0.09 -1.30 0.00 0.00 177.93 176.68 1jf4 h ARG 117 N 0.67 0.21 -0.17 5.26 2.43 -1.02 -3.38 114.38 118.38 1jf4 h ARG 117 Ca 0.16 -0.30 0.00 0.00 -0.81 0.00 0.00 59.98 59.03 1jf4 h ARG 117 Cb 0.21 0.10 0.00 0.00 -0.42 0.00 0.00 29.97 29.86 1jf4 h ARG 117 CO -0.01 1.09 0.00 0.44 -1.51 0.00 0.00 179.97 179.98 1jf4 n ILE 118 N -4.35 0.20 0.00 1.20 -5.35 -0.47 -5.04 119.36 105.55 1jf4 n ILE 118 Ca -0.11 -0.57 0.00 0.00 -0.27 0.00 0.00 62.75 61.79 1jf4 n ILE 118 Cb 0.64 1.20 0.00 0.00 -1.74 0.00 0.00 39.64 39.75 1jf4 n ILE 118 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1jf4 n GLY 119 N 1.39 3.90 0.01 3.28 0.00 0.27 -2.62 105.19 111.42 1jf4 n GLY 119 Ca 0.16 0.02 0.06 0.00 0.00 0.00 0.00 46.02 46.26 1jf4 n GLY 119 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1jf4 n GLY 120 N 0.00 -0.91 0.24 -0.02 0.00 -1.26 -2.00 105.19 101.24 1jf4 n GLY 120 Ca 0.00 -0.03 0.12 0.00 0.00 0.00 0.00 46.02 46.11 1jf4 n GLY 120 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1jf4 h LYS 121 N 0.00 0.00 -3.35 1.61 1.63 -1.89 -3.25 116.57 111.31 1jf4 h LYS 121 Ca 0.00 0.00 -0.77 0.00 -0.85 0.00 0.00 60.65 59.03 1jf4 h LYS 121 Cb 0.20 0.00 -0.19 0.00 -0.60 0.00 0.00 32.23 31.63 1jf4 h LYS 121 CO 0.00 0.16 1.62 -0.12 -3.45 0.00 0.00 179.45 177.66 1jf4 n MET 122 N -3.34 3.88 -1.06 1.90 1.56 -0.85 -4.79 117.12 114.42 1jf4 n MET 122 Ca 0.00 -3.86 -0.14 0.00 -0.27 0.00 0.00 57.70 53.43 1jf4 n MET 122 Cb 0.38 -2.80 0.09 0.00 2.15 0.00 0.00 33.22 33.05 1jf4 n MET 122 CO 0.00 0.00 0.00 0.27 -0.73 0.00 0.00 175.97 175.51 1jf4 n ASN 123 N 3.12 0.17 -0.31 6.12 2.04 -1.23 -4.76 115.26 120.41 1jf4 n ASN 123 Ca 0.35 -1.30 0.01 0.00 -0.44 0.00 0.00 54.58 53.20 1jf4 n ASN 123 Cb 0.35 -0.46 0.19 0.00 -2.53 0.00 0.00 39.78 37.34 1jf4 n ASN 123 CO 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 177.26 176.82 1jf4 h ALA 124 N -1.62 1.41 -0.55 -2.53 0.00 -1.93 -1.20 119.26 112.84 1jf4 h ALA 124 Ca -0.20 -0.05 -0.07 0.00 0.00 0.00 0.00 54.91 54.59 1jf4 h ALA 124 Cb 0.58 -0.33 -0.02 0.00 0.00 0.00 0.00 17.79 18.02 1jf4 h ALA 124 CO 0.15 0.52 0.08 0.00 0.00 0.00 0.00 179.25 180.00 1jf4 h ALA 125 N 1.46 0.73 -0.48 0.00 0.00 -1.97 -2.27 119.26 116.73 1jf4 h ALA 125 Ca 0.35 -0.25 -0.11 0.00 0.00 0.00 0.00 54.91 54.90 1jf4 h ALA 125 Cb -0.04 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.53 1jf4 h ALA 125 CO -0.09 0.48 -0.12 0.00 0.00 0.00 0.00 179.25 179.52 1jf4 h ALA 126 N 0.99 0.87 -0.54 0.00 0.00 -1.75 -0.74 119.26 118.09 1jf4 h ALA 126 Ca 0.16 -0.34 -0.11 0.00 0.00 0.00 0.00 54.91 54.62 1jf4 h ALA 126 Cb 0.43 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.02 1jf4 h ALA 126 CO 0.01 0.64 -0.09 0.87 0.00 0.00 0.00 179.25 180.69 1jf4 h LYS 127 N 0.80 1.00 -0.35 0.00 1.57 -1.20 0.02 116.57 118.42 1jf4 h LYS 127 Ca 0.13 -0.35 -0.16 0.00 -1.87 0.00 0.00 60.65 58.40 1jf4 h LYS 127 Cb 0.65 -0.07 -0.00 0.00 0.08 0.00 0.00 32.23 32.89 1jf4 h LYS 127 CO 0.05 1.03 -0.39 0.22 -0.57 0.00 0.00 179.45 179.79 1jf4 h ASP 128 N 0.90 0.95 -0.51 0.86 1.82 -1.30 -0.15 116.42 118.99 1jf4 h ASP 128 Ca 0.14 -0.48 -0.08 0.00 -0.39 0.00 0.00 57.03 56.23 1jf4 h ASP 128 Cb 0.64 -0.27 -0.02 0.00 0.68 0.00 0.00 39.33 40.37 1jf4 h ASP 128 CO 0.04 1.23 -0.00 0.00 -1.61 0.00 0.00 179.24 178.91 1jf4 h ALA 129 N 0.74 0.68 -0.14 -0.78 0.00 -0.92 -1.76 119.26 117.09 1jf4 h ALA 129 Ca 0.05 -0.29 -0.15 0.00 0.00 0.00 0.00 54.91 54.52 1jf4 h ALA 129 Cb 0.98 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.58 1jf4 h ALA 129 CO 0.09 0.50 -0.55 -1.49 0.00 0.00 0.00 179.25 177.80 1jf4 h TRP 130 N 0.76 0.53 -0.60 0.00 4.06 -0.99 0.25 115.95 119.97 1jf4 h TRP 130 Ca 0.14 -0.19 -0.07 0.00 2.06 0.00 0.00 58.89 60.83 1jf4 h TRP 130 Cb 0.52 -0.10 -0.02 0.00 -1.00 0.00 0.00 29.16 28.56 1jf4 h TRP 130 CO 0.04 0.88 0.08 0.00 -3.56 0.00 0.00 178.44 175.88 1jf4 h ALA 131 N 1.08 1.01 -0.32 1.49 0.00 -0.94 0.29 119.26 121.87 1jf4 h ALA 131 Ca 0.01 -0.26 -0.03 0.00 0.00 0.00 0.00 54.91 54.63 1jf4 h ALA 131 Cb 1.07 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.61 1jf4 h ALA 131 CO 0.10 0.62 0.10 0.00 0.00 0.00 0.00 179.25 180.07 1jf4 h ALA 132 N 1.16 0.42 -0.40 0.00 0.00 -1.21 -0.47 119.26 118.77 1jf4 h ALA 132 Ca 0.18 -0.16 -0.05 0.00 0.00 0.00 0.00 54.91 54.88 1jf4 h ALA 132 Cb 0.43 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.08 1jf4 h ALA 132 CO 0.01 0.06 0.05 0.00 0.00 0.00 0.00 179.25 179.38 1jf4 h ALA 133 N 0.93 0.53 -0.80 0.00 0.00 -0.66 -2.39 119.26 116.87 1jf4 h ALA 133 Ca 0.10 -0.22 -0.02 0.00 0.00 0.00 0.00 54.91 54.77 1jf4 h ALA 133 Cb 0.26 -0.15 -0.04 0.00 0.00 0.00 0.00 17.79 17.86 1jf4 h ALA 133 CO -0.00 0.25 0.41 -0.92 0.00 0.00 0.00 179.25 178.99 1jf4 h TYR 134 N 0.51 1.13 -0.92 0.00 3.20 -0.39 -0.93 116.97 119.57 1jf4 h TYR 134 Ca 0.12 -0.04 0.06 0.00 3.14 0.00 0.00 58.73 62.00 1jf4 h TYR 134 Cb 0.39 -0.35 -0.06 0.00 1.54 0.00 0.00 36.73 38.24 1jf4 h TYR 134 CO 0.03 0.81 0.58 0.00 -1.64 0.00 0.00 178.16 177.94 1jf4 h ALA 135 N 1.21 1.26 -0.21 1.82 0.00 -0.81 -0.54 119.26 122.00 1jf4 h ALA 135 Ca 0.28 -0.02 -0.12 0.00 0.00 0.00 0.00 54.91 55.05 1jf4 h ALA 135 Cb 0.08 -0.27 -0.00 0.00 0.00 0.00 0.00 17.79 17.59 1jf4 h ALA 135 CO -0.04 0.37 -0.34 -0.44 0.00 0.00 0.00 179.25 178.80 1jf4 h ASP 136 N 1.08 0.67 -0.07 0.00 5.19 -0.97 -1.49 116.42 120.83 1jf4 h ASP 136 Ca 0.39 -0.52 -0.02 0.00 -0.62 0.00 0.00 57.03 56.26 1jf4 h ASP 136 Cb 0.14 -0.19 -0.00 0.00 0.18 0.00 0.00 39.33 39.46 1jf4 h ASP 136 CO -0.16 1.06 -0.03 0.40 -3.12 0.00 0.00 179.24 177.39 1jf4 h ILE 137 N 0.29 1.31 -0.36 0.35 2.04 -0.99 -1.52 117.51 118.63 1jf4 h ILE 137 Ca 0.02 -0.99 -0.12 0.00 1.00 0.00 0.00 64.86 64.77 1jf4 h ILE 137 Cb 0.92 1.83 -0.01 0.00 -0.74 0.00 0.00 36.82 38.82 1jf4 h ILE 137 CO 0.08 0.27 -0.25 0.77 0.00 0.00 0.00 178.15 179.02 1jf4 h SER 138 N -0.22 0.75 -0.84 1.72 4.64 -1.22 -2.34 113.55 116.05 1jf4 h SER 138 Ca 0.02 -0.28 0.03 0.00 -0.47 0.00 0.00 61.79 61.08 1jf4 h SER 138 Cb 0.45 -0.21 -0.05 0.00 -0.31 0.00 0.00 62.40 62.28 1jf4 h SER 138 CO 0.01 0.97 0.54 1.23 -0.87 0.00 0.00 176.83 178.71 1jf4 h GLY 139 N 0.97 1.21 1.16 -0.77 0.00 -1.19 0.15 103.07 104.59 1jf4 h GLY 139 Ca 0.08 -0.42 -0.17 0.00 0.00 0.00 0.00 47.33 46.82 1jf4 h GLY 139 CO 0.06 0.37 -0.47 0.00 0.00 0.00 0.00 176.54 176.50 1jf4 h ALA 140 N 1.34 0.52 -0.15 3.60 0.00 -1.18 -1.26 119.26 122.13 1jf4 h ALA 140 Ca 0.33 -0.49 -0.00 0.00 0.00 0.00 0.00 54.91 54.75 1jf4 h ALA 140 Cb -0.04 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.65 1jf4 h ALA 140 CO -0.10 0.68 0.08 1.25 0.00 0.00 0.00 179.25 181.16 1jf4 h LEU 141 N 0.71 0.19 -0.93 0.00 6.46 -0.84 -2.06 115.31 118.83 1jf4 h LEU 141 Ca 0.04 -0.08 0.11 0.00 -0.12 0.00 0.00 57.88 57.82 1jf4 h LEU 141 Cb 1.08 -0.05 -0.08 0.00 -0.73 0.00 0.00 40.66 40.88 1jf4 h LEU 141 CO 0.11 0.21 0.57 0.40 -0.62 0.00 0.00 178.44 179.11 1jf4 h ILE 142 N 0.15 0.93 -0.81 4.05 2.04 -0.63 -0.50 117.51 122.73 1jf4 h ILE 142 Ca 0.05 -0.32 0.01 0.00 1.00 0.00 0.00 64.86 65.60 1jf4 h ILE 142 Cb 0.06 -0.08 -0.04 0.00 -0.74 0.00 0.00 36.82 36.02 1jf4 h ILE 142 CO -0.01 0.17 0.52 0.28 0.00 0.00 0.00 178.15 179.11 1jf4 h SER 143 N 0.93 0.93 -0.57 1.72 0.02 -0.82 0.15 113.55 115.92 1jf4 h SER 143 Ca 0.45 -0.03 -0.08 0.00 -0.84 0.00 0.00 61.79 61.29 1jf4 h SER 143 Cb 0.42 -0.23 -0.02 0.00 0.14 0.00 0.00 62.40 62.70 1jf4 h SER 143 CO -0.25 0.69 0.06 1.23 -1.14 0.00 0.00 176.83 177.41 1jf4 h GLY 144 N 1.10 1.04 1.33 -3.77 0.00 -0.61 -2.31 103.07 99.84 1jf4 h GLY 144 Ca 0.29 -0.72 -0.03 0.00 0.00 0.00 0.00 47.33 46.87 1jf4 h GLY 144 CO -0.06 0.67 0.25 -2.00 0.00 0.00 0.00 176.54 175.40 1jf4 h LEU 145 N 0.86 0.78 -1.36 3.11 5.85 -0.64 -2.86 115.31 121.05 1jf4 h LEU 145 Ca 0.17 -0.09 0.00 0.00 0.84 0.00 0.00 57.88 58.79 1jf4 h LEU 145 Cb 0.47 -0.20 0.00 0.00 0.37 0.00 0.00 40.66 41.30 1jf4 h LEU 145 CO 0.02 0.69 0.00 0.00 -0.34 0.00 0.00 178.44 178.81 1jf4 n GLN 146 N -4.33 1.90 0.00 1.25 6.02 -0.00 -4.81 117.38 117.40 1jf4 n GLN 146 Ca 0.05 -1.35 0.12 0.00 -0.01 0.00 0.00 57.00 55.81 1jf4 n GLN 146 Cb 0.16 -1.43 0.69 0.00 1.02 0.00 0.00 30.24 30.68 1jf4 n GLN 146 CO 0.00 0.00 0.00 -1.13 -1.01 0.00 0.00 177.06 174.92