#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jfj h ALA 2 N 0.00 -0.41 -1.31 3.04 0.00 -2.05 -3.20 119.26 115.33 1jfj h ALA 2 Ca 0.00 -0.09 0.38 0.00 0.00 0.00 0.00 54.91 55.20 1jfj h ALA 2 Cb 0.00 0.16 -0.05 0.00 0.00 0.00 0.00 17.79 17.90 1jfj h ALA 2 CO 0.00 -0.38 0.97 1.05 0.00 0.00 0.00 179.25 180.88 1jfj h GLU 3 N -1.11 0.00 -0.85 0.00 4.11 -2.00 1.10 114.58 115.83 1jfj h GLU 3 Ca -0.04 0.00 0.19 0.00 0.07 0.00 0.00 59.36 59.57 1jfj h GLU 3 Cb 0.32 0.00 -0.06 0.00 0.50 0.00 0.00 28.75 29.51 1jfj h GLU 3 CO 0.07 0.00 0.56 0.00 0.07 0.00 0.00 179.01 179.71 1jfj h ALA 4 N 1.30 2.20 -0.26 1.06 0.00 -1.98 0.26 119.26 121.84 1jfj h ALA 4 Ca 0.62 0.01 -0.05 0.00 0.00 0.00 0.00 54.91 55.49 1jfj h ALA 4 Cb 2.55 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 20.30 1jfj h ALA 4 CO -0.01 -0.46 -0.05 -0.07 0.00 0.00 0.00 179.25 178.67 1jfj h LEU 5 N 0.39 0.48 0.70 0.00 3.38 0.11 0.31 115.31 120.69 1jfj h LEU 5 Ca 0.43 -0.35 -0.03 0.00 0.09 0.00 0.00 57.88 58.01 1jfj h LEU 5 Cb 1.08 -0.13 0.01 0.00 0.09 0.00 0.00 40.66 41.71 1jfj h LEU 5 CO -0.15 0.73 -0.34 0.15 0.09 0.00 0.00 178.44 178.92 1jfj h PHE 6 N 0.24 -0.87 -0.25 1.13 3.57 -0.66 -1.25 116.94 118.85 1jfj h PHE 6 Ca 0.07 -0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.54 1jfj h PHE 6 Cb 0.51 0.29 -0.01 0.00 2.79 0.00 0.00 35.95 39.52 1jfj h PHE 6 CO 0.05 -0.53 0.12 1.57 -2.23 0.00 0.00 178.31 177.28 1jfj h LYS 7 N -0.97 0.34 0.52 1.11 5.09 -0.90 -0.59 116.57 121.18 1jfj h LYS 7 Ca -0.10 -0.03 -0.02 0.00 0.09 0.00 0.00 60.65 60.60 1jfj h LYS 7 Cb 0.73 -0.07 -0.01 0.00 0.10 0.00 0.00 32.23 32.97 1jfj h LYS 7 CO 0.16 0.27 -0.39 1.49 -2.09 0.00 0.00 179.45 178.89 1jfj h GLU 8 N 0.35 -0.86 -0.39 0.07 4.81 0.05 -2.20 114.58 116.41 1jfj h GLU 8 Ca 0.09 0.06 -0.02 0.00 -0.13 0.00 0.00 59.36 59.36 1jfj h GLU 8 Cb 0.04 0.20 -0.02 0.00 0.63 0.00 0.00 28.75 29.60 1jfj h GLU 8 CO -0.01 -0.58 0.15 0.97 -0.73 0.00 0.00 179.01 178.81 1jfj h ILE 9 N -0.90 1.15 0.00 2.32 -0.00 -0.88 -3.24 117.51 115.97 1jfj h ILE 9 Ca -0.06 -0.48 -0.41 0.00 -0.00 0.00 0.00 64.86 63.90 1jfj h ILE 9 Cb 0.76 0.70 0.03 0.00 -0.00 0.00 0.00 36.82 38.30 1jfj h ILE 9 CO 0.01 0.19 2.34 -0.67 -0.00 0.00 0.00 178.15 180.02 1jfj n ASP 10 N -4.38 3.74 -0.32 2.19 2.03 -0.26 -4.58 116.55 114.97 1jfj n ASP 10 Ca 0.03 -2.38 0.25 0.00 0.52 0.00 0.00 54.79 53.20 1jfj n ASP 10 Cb 0.15 -1.03 0.56 0.00 -0.72 0.00 0.00 41.12 40.08 1jfj n ASP 10 CO 0.00 0.00 0.00 0.58 -1.92 0.00 0.00 177.20 175.86 1jfj h VAL 11 N 3.79 0.50 -0.63 5.18 2.07 -1.71 0.49 116.25 125.95 1jfj h VAL 11 Ca 0.42 -0.11 0.12 0.00 0.82 0.00 0.00 66.70 67.95 1jfj h VAL 11 Cb 0.28 0.16 -0.09 0.00 -1.52 0.00 0.00 31.29 30.12 1jfj h VAL 11 CO 1.54 0.06 0.15 0.78 0.02 0.00 0.00 177.57 180.12 1jfj h ASN 12 N 0.31 0.03 -1.35 0.57 4.21 -1.90 -3.46 115.58 114.00 1jfj h ASN 12 Ca 0.59 0.12 -0.04 0.00 1.21 0.00 0.00 56.30 58.17 1jfj h ASN 12 Cb 1.64 0.15 0.01 0.00 -1.12 0.00 0.00 38.32 39.00 1jfj h ASN 12 CO -0.24 0.02 -0.06 0.61 -1.29 0.00 0.00 177.43 176.46 1jfj n GLY 13 N -1.32 0.78 0.09 2.83 0.00 0.17 -4.96 105.19 102.78 1jfj n GLY 13 Ca 0.10 -0.61 -0.08 0.00 0.00 0.00 0.00 46.02 45.42 1jfj n GLY 13 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1jfj n ASP 14 N 1.13 0.61 -0.08 1.61 5.68 -1.26 -5.00 116.55 119.24 1jfj n ASP 14 Ca -0.00 0.29 0.00 0.00 -0.50 0.00 0.00 54.79 54.58 1jfj n ASP 14 Cb 0.51 0.27 0.00 0.00 -1.14 0.00 0.00 41.12 40.76 1jfj n ASP 14 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1jfj n GLY 15 N 1.60 1.03 3.83 6.12 0.00 -1.26 -5.10 105.19 111.41 1jfj n GLY 15 Ca -0.21 -0.12 -0.07 0.00 0.00 0.00 0.00 46.02 45.61 1jfj n GLY 15 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jfj s ALA 16 N -2.17 -1.10 0.19 4.61 0.00 -1.26 -4.24 121.76 117.79 1jfj s ALA 16 Ca 0.00 -0.39 0.03 0.00 0.00 0.00 0.00 51.96 51.61 1jfj s ALA 16 Cb 0.00 0.87 -0.05 0.00 0.00 0.00 0.00 23.12 23.94 1jfj s ALA 16 CO 0.00 -1.02 -0.03 0.08 0.00 0.00 0.00 175.76 174.80 1jfj s VAL 17 N -3.89 0.96 0.32 0.00 1.01 0.44 -4.88 120.40 114.36 1jfj s VAL 17 Ca 0.12 -2.02 0.03 0.00 0.00 0.00 0.00 61.98 60.11 1jfj s VAL 17 Cb -0.05 -2.15 -0.05 0.00 0.00 0.00 0.00 36.38 34.13 1jfj s VAL 17 CO 0.07 -0.48 0.09 -0.94 0.00 0.00 0.00 175.10 173.84 1jfj s SER 18 N -3.23 2.07 0.18 3.32 1.04 -1.26 0.15 113.70 115.97 1jfj s SER 18 Ca 0.24 -1.44 -0.13 0.00 0.48 0.00 0.00 55.95 55.10 1jfj s SER 18 Cb 0.05 0.10 0.12 0.00 0.10 0.00 0.00 66.02 66.40 1jfj s SER 18 CO 0.05 -0.71 1.81 0.22 0.98 0.00 0.00 173.24 175.59 1jfj h TYR 19 N 2.14 0.58 -0.02 5.02 5.03 -1.63 0.62 116.97 128.70 1jfj h TYR 19 Ca -0.39 0.02 -0.13 0.00 2.58 0.00 0.00 58.73 60.81 1jfj h TYR 19 Cb 1.25 -0.18 -0.02 0.00 1.55 0.00 0.00 36.73 39.33 1jfj h TYR 19 CO 0.72 0.32 -0.61 1.05 -1.32 0.00 0.00 178.16 178.32 1jfj h GLU 20 N 0.61 0.09 -0.12 1.82 4.11 -1.97 -0.87 114.58 118.24 1jfj h GLU 20 Ca 0.22 -0.06 -0.07 0.00 0.07 0.00 0.00 59.36 59.52 1jfj h GLU 20 Cb 0.05 0.01 -0.00 0.00 0.50 0.00 0.00 28.75 29.31 1jfj h GLU 20 CO -0.11 0.67 -0.20 1.49 0.07 0.00 0.00 179.01 180.93 1jfj h GLU 21 N 0.06 0.35 -0.40 1.06 4.81 -1.72 -0.72 114.58 118.02 1jfj h GLU 21 Ca -0.01 -0.21 -0.09 0.00 -0.13 0.00 0.00 59.36 58.92 1jfj h GLU 21 Cb 1.09 0.02 -0.02 0.00 0.63 0.00 0.00 28.75 30.47 1jfj h GLU 21 CO 0.08 0.79 -0.11 -0.24 -0.73 0.00 0.00 179.01 178.81 1jfj h VAL 22 N -0.07 1.25 -0.44 0.32 3.04 0.23 0.35 116.25 120.94 1jfj h VAL 22 Ca 0.01 -1.13 -0.05 0.00 -1.01 0.00 0.00 66.70 64.52 1jfj h VAL 22 Cb 0.77 1.07 -0.02 0.00 -2.01 0.00 0.00 31.29 31.10 1jfj h VAL 22 CO 0.04 0.38 0.10 0.50 -1.01 0.00 0.00 177.57 177.59 1jfj h LYS 23 N 0.64 0.71 -0.26 4.17 3.64 -1.10 -1.41 116.57 122.96 1jfj h LYS 23 Ca 0.11 -0.18 -0.08 0.00 -1.27 0.00 0.00 60.65 59.23 1jfj h LYS 23 Cb 0.57 -0.09 -0.01 0.00 -0.41 0.00 0.00 32.23 32.28 1jfj h LYS 23 CO 0.04 0.72 -0.18 0.00 -2.27 0.00 0.00 179.45 177.75 1jfj h ALA 24 N 0.96 1.19 0.96 5.00 0.00 -0.79 0.20 119.26 126.79 1jfj h ALA 24 Ca 0.14 -0.30 -0.05 0.00 0.00 0.00 0.00 54.91 54.70 1jfj h ALA 24 Cb 0.33 -0.13 0.01 0.00 0.00 0.00 0.00 17.79 18.01 1jfj h ALA 24 CO 0.00 0.52 -0.46 0.35 0.00 0.00 0.00 179.25 179.66 1jfj h PHE 25 N 0.43 -1.19 -0.18 0.00 3.04 -0.42 -2.12 116.94 116.49 1jfj h PHE 25 Ca 0.07 -0.03 -0.05 0.00 3.98 0.00 0.00 57.97 61.95 1jfj h PHE 25 Cb 0.57 0.39 -0.01 0.00 2.56 0.00 0.00 35.95 39.46 1jfj h PHE 25 CO 0.02 -0.74 -0.10 -0.24 -2.02 0.00 0.00 178.31 175.23 1jfj h VAL 26 N -1.33 1.17 -0.77 1.41 3.04 -1.24 -2.34 116.25 116.19 1jfj h VAL 26 Ca -0.13 -0.74 0.13 0.00 -1.01 0.00 0.00 66.70 64.94 1jfj h VAL 26 Cb 0.98 1.15 -0.09 0.00 -2.01 0.00 0.00 31.29 31.33 1jfj h VAL 26 CO 0.22 0.24 0.35 -1.28 -1.01 0.00 0.00 177.57 176.09 1jfj h SER 27 N 0.27 0.41 -1.15 3.17 0.87 -0.36 0.85 113.55 117.60 1jfj h SER 27 Ca 0.06 0.09 0.44 0.00 -1.23 0.00 0.00 61.79 61.15 1jfj h SER 27 Cb 0.35 0.03 -0.16 0.00 -0.44 0.00 0.00 62.40 62.17 1jfj h SER 27 CO 0.02 0.19 0.67 1.17 -0.53 0.00 0.00 176.83 178.35 1jfj n LYS 28 N -4.92 -0.05 0.00 2.24 4.81 -0.82 -2.64 118.16 116.78 1jfj n LYS 28 Ca 0.14 1.33 0.00 0.00 -0.87 0.00 0.00 58.31 58.91 1jfj n LYS 28 Cb 0.37 -2.48 0.00 0.00 0.02 0.00 0.00 35.03 32.94 1jfj n LYS 28 CO 0.00 0.00 0.00 1.63 1.17 0.00 0.00 177.40 180.20 1jfj n LYS 29 N -5.05 0.00 -1.74 1.64 4.01 0.28 -5.07 118.16 112.23 1jfj n LYS 29 Ca 0.39 0.00 0.00 0.00 -0.51 0.00 0.00 58.31 58.19 1jfj n LYS 29 Cb 1.40 -0.20 0.00 0.00 -0.51 0.00 0.00 35.03 35.72 1jfj n LYS 29 CO 0.00 0.00 0.00 0.54 -1.11 0.00 0.00 177.40 176.83 1jfj n ARG 30 N -0.13 0.63 -2.80 1.97 5.12 -1.08 -5.09 116.66 115.28 1jfj n ARG 30 Ca 0.00 0.00 -0.11 0.00 -1.93 0.00 0.00 57.85 55.81 1jfj n ARG 30 Cb 0.00 0.00 0.03 0.00 -1.16 0.00 0.00 32.46 31.33 1jfj n ARG 30 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1jfj n ALA 31 N -3.00 2.55 -1.76 7.54 0.00 -1.26 -4.00 120.51 120.58 1jfj n ALA 31 Ca 0.00 -2.87 -0.41 0.00 0.00 0.00 0.00 53.44 50.16 1jfj n ALA 31 Cb 0.00 -0.96 -0.01 0.00 0.00 0.00 0.00 19.45 18.48 1jfj n ALA 31 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 177.50 176.61 1jfj n ILE 32 N -0.02 4.14 -2.74 0.00 5.41 -1.26 -4.32 119.36 120.56 1jfj n ILE 32 Ca 0.11 -3.35 -0.17 0.00 1.00 0.00 0.00 62.75 60.34 1jfj n ILE 32 Cb 0.78 -2.49 0.02 0.00 -0.71 0.00 0.00 39.64 37.24 1jfj n ILE 32 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 176.55 176.84 1jfj n LYS 33 N 4.30 -3.34 0.13 0.38 5.02 -1.26 -4.85 118.16 118.54 1jfj n LYS 33 Ca 0.59 0.73 0.16 0.00 -2.02 0.00 0.00 58.31 57.77 1jfj n LYS 33 Cb 0.32 -5.18 0.72 0.00 -0.02 0.00 0.00 35.03 30.87 1jfj n LYS 33 CO 0.00 0.00 0.00 -2.95 -0.52 0.00 0.00 177.40 173.93 1jfj h ASN 34 N -0.88 0.00 0.18 4.39 7.08 -1.91 -1.31 115.58 123.13 1jfj h ASN 34 Ca -0.41 0.00 0.01 0.00 -3.08 0.00 0.00 56.30 52.81 1jfj h ASN 34 Cb 1.29 0.00 -0.04 0.00 -2.08 0.00 0.00 38.32 37.49 1jfj h ASN 34 CO 0.45 0.00 -0.46 -0.33 -2.08 0.00 0.00 177.43 175.01 1jfj h GLU 35 N 0.00 -0.68 0.48 4.14 5.08 -1.92 0.71 114.58 122.39 1jfj h GLU 35 Ca 0.13 0.05 -0.02 0.00 -1.00 0.00 0.00 59.36 58.52 1jfj h GLU 35 Cb 0.58 0.15 0.00 0.00 0.50 0.00 0.00 28.75 29.99 1jfj h GLU 35 CO -0.00 -0.45 -0.23 0.37 -1.00 0.00 0.00 179.01 177.69 1jfj h GLN 36 N -0.70 -0.63 -0.99 2.33 -0.00 -1.82 -1.21 115.11 112.10 1jfj h GLN 36 Ca -0.02 0.04 0.11 0.00 -0.00 0.00 0.00 58.65 58.78 1jfj h GLN 36 Cb 0.68 0.14 -0.13 0.00 0.00 0.00 0.00 27.48 28.17 1jfj h GLN 36 CO -0.21 -0.42 -0.53 -0.11 0.00 0.00 0.00 178.83 177.56 1jfj n LEU 37 N -4.71 -0.95 -0.29 -2.39 7.94 -0.55 0.17 117.00 116.23 1jfj n LEU 37 Ca -0.08 1.76 0.04 0.00 -1.11 0.00 0.00 56.01 56.62 1jfj n LEU 37 Cb 0.26 -0.27 0.19 0.00 0.53 0.00 0.00 43.42 44.12 1jfj n LEU 37 CO 0.19 -1.47 1.12 0.25 -1.11 0.00 0.00 177.39 176.38 1jfj h LEU 38 N 0.00 0.60 -1.95 -1.96 6.46 0.38 0.38 115.31 119.22 1jfj h LEU 38 Ca 0.21 0.07 0.01 0.00 -0.12 0.00 0.00 57.88 58.04 1jfj h LEU 38 Cb 0.45 -0.04 -0.00 0.00 -0.73 0.00 0.00 40.66 40.34 1jfj h LEU 38 CO -0.95 0.31 0.04 -0.61 -0.62 0.00 0.00 178.44 176.62 1jfj h GLN 39 N 0.71 0.06 0.35 1.25 4.15 0.31 0.82 115.11 122.76 1jfj h GLN 39 Ca 0.42 -0.00 -0.02 0.00 0.77 0.00 0.00 58.65 59.82 1jfj h GLN 39 Cb 0.47 -0.01 0.00 0.00 0.21 0.00 0.00 27.48 28.15 1jfj h GLN 39 CO -0.29 0.04 -0.17 -0.07 -1.93 0.00 0.00 178.83 176.41 1jfj h LEU 40 N 0.06 -0.40 0.66 -2.39 -0.00 0.41 -0.94 115.31 112.70 1jfj h LEU 40 Ca 0.03 0.01 -0.03 0.00 -0.00 0.00 0.00 57.88 57.89 1jfj h LEU 40 Cb 0.03 0.10 -0.01 0.00 -0.00 0.00 0.00 40.66 40.79 1jfj h LEU 40 CO -0.00 -0.03 -0.44 -0.29 -0.00 0.00 0.00 178.44 177.68 1jfj h ILE 41 N -1.00 0.11 -0.27 1.22 2.10 -0.95 0.85 117.51 119.58 1jfj h ILE 41 Ca -0.05 0.00 0.04 0.00 1.08 0.00 0.00 64.86 65.93 1jfj h ILE 41 Cb 0.37 0.11 -0.07 0.00 -1.09 0.00 0.00 36.82 36.13 1jfj h ILE 41 CO 0.08 0.00 -0.55 0.15 -1.08 0.00 0.00 178.15 176.75 1jfj h PHE 42 N -1.05 -1.65 -0.95 2.19 3.57 0.52 0.49 116.94 120.06 1jfj h PHE 42 Ca -0.08 0.07 0.21 0.00 3.53 0.00 0.00 57.97 61.70 1jfj h PHE 42 Cb 0.86 0.75 -0.11 0.00 2.79 0.00 0.00 35.95 40.24 1jfj h PHE 42 CO -0.13 -0.52 0.52 -0.22 -2.23 0.00 0.00 178.31 175.73 1jfj h LYS 43 N -0.49 0.58 -0.60 1.11 1.63 -1.07 1.63 116.57 119.37 1jfj h LYS 43 Ca 0.05 -0.04 -0.03 0.00 -0.85 0.00 0.00 60.65 59.79 1jfj h LYS 43 Cb 0.64 -0.13 -0.03 0.00 -0.60 0.00 0.00 32.23 32.11 1jfj h LYS 43 CO -0.52 0.39 0.27 0.77 -3.45 0.00 0.00 179.45 176.91 1jfj h SER 44 N 0.60 0.81 -0.06 4.20 0.02 0.19 -2.99 113.55 116.31 1jfj h SER 44 Ca 0.57 -0.15 -0.04 0.00 -0.84 0.00 0.00 61.79 61.33 1jfj h SER 44 Cb 0.99 -0.21 0.00 0.00 0.14 0.00 0.00 62.40 63.32 1jfj h SER 44 CO -0.44 0.73 -0.12 -0.29 -1.14 0.00 0.00 176.83 175.57 1jfj h ILE 45 N 0.82 1.41 -1.30 3.27 6.09 0.41 -3.39 117.51 124.82 1jfj h ILE 45 Ca 0.20 -1.41 -0.36 0.00 -1.37 0.00 0.00 64.86 61.92 1jfj h ILE 45 Cb 0.16 2.19 -0.03 0.00 0.47 0.00 0.00 36.82 39.61 1jfj h ILE 45 CO -0.02 0.39 1.03 -0.62 -3.07 0.00 0.00 178.15 175.86 1jfj s ASP 46 N -6.03 4.90 0.10 2.19 -1.08 0.51 -4.76 116.67 112.50 1jfj s ASP 46 Ca -0.15 0.10 -0.13 0.00 -0.52 0.00 0.00 52.55 51.85 1jfj s ASP 46 Cb 0.03 -2.54 -0.15 0.00 -1.46 0.00 0.00 42.92 38.80 1jfj s ASP 46 CO 0.72 -2.78 1.31 0.00 0.52 0.00 0.00 175.17 174.94 1jfj h ALA 47 N 14.28 0.31 0.00 3.66 0.00 -1.78 -3.32 119.26 132.42 1jfj h ALA 47 Ca -0.11 -0.57 -0.00 0.00 0.00 0.00 0.00 54.91 54.23 1jfj h ALA 47 Cb 1.11 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.88 1jfj h ALA 47 CO 1.18 0.63 -0.00 0.38 0.00 0.00 0.00 179.25 181.44 1jfj h ASP 48 N 0.50 -0.00 -0.02 0.00 3.04 -1.93 -3.49 116.42 114.52 1jfj h ASP 48 Ca -0.04 -0.85 0.00 0.00 -3.24 0.00 0.00 57.03 52.90 1jfj h ASP 48 Cb 1.33 0.00 0.00 0.00 -1.04 0.00 0.00 39.33 39.62 1jfj h ASP 48 CO 0.15 0.92 0.00 0.61 -2.04 0.00 0.00 179.24 178.87 1jfj n GLY 49 N 1.59 1.50 0.20 7.15 0.00 -1.25 -4.99 105.19 109.39 1jfj n GLY 49 Ca -0.09 -0.04 0.04 0.00 0.00 0.00 0.00 46.02 45.93 1jfj n GLY 49 CO 0.00 0.00 0.00 3.45 0.00 0.00 0.00 173.32 176.77 1jfj h ASN 50 N 0.00 0.00 0.00 1.61 7.08 -1.94 -3.46 115.58 118.87 1jfj h ASN 50 Ca 0.00 0.00 0.00 0.00 -3.08 0.00 0.00 56.30 53.22 1jfj h ASN 50 Cb 0.06 0.00 0.00 0.00 -2.08 0.00 0.00 38.32 36.30 1jfj h ASN 50 CO 0.00 0.31 0.00 0.61 -2.08 0.00 0.00 177.43 176.27 1jfj n GLY 51 N -0.63 0.55 3.30 9.14 0.00 -1.26 -5.07 105.19 111.22 1jfj n GLY 51 Ca -0.02 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.84 1jfj n GLY 51 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1jfj s GLU 52 N -0.86 1.35 0.19 1.61 2.02 -1.26 -1.41 118.70 120.34 1jfj s GLU 52 Ca 0.00 -1.72 0.04 0.00 0.02 0.00 0.00 54.97 53.31 1jfj s GLU 52 Cb 0.00 -0.24 -0.01 0.00 0.10 0.00 0.00 34.13 33.98 1jfj s GLU 52 CO 0.00 -0.27 0.14 0.44 0.02 0.00 0.00 175.26 175.59 1jfj n ILE 53 N -0.42 0.00 -2.86 -1.63 -5.35 0.12 -4.94 119.36 104.28 1jfj n ILE 53 Ca -0.01 -1.34 0.00 0.00 -0.27 0.00 0.00 62.75 61.14 1jfj n ILE 53 Cb 0.66 0.63 0.00 0.00 -1.74 0.00 0.00 39.64 39.19 1jfj n ILE 53 CO 0.00 0.00 0.00 -0.90 -1.76 0.00 0.00 176.55 173.89 1jfj n ASP 54 N -2.17 1.12 0.24 7.28 5.68 -1.26 -0.42 116.55 127.01 1jfj n ASP 54 Ca 0.03 0.00 -0.10 0.00 -0.50 0.00 0.00 54.79 54.22 1jfj n ASP 54 Cb 0.33 0.00 -0.05 0.00 -1.14 0.00 0.00 41.12 40.27 1jfj n ASP 54 CO 0.00 0.00 0.00 1.56 -1.33 0.00 0.00 177.20 177.43 1jfj h GLN 55 N 0.00 -0.63 0.65 0.11 4.20 -1.95 -2.17 115.11 115.32 1jfj h GLN 55 Ca 0.00 0.04 -0.03 0.00 0.06 0.00 0.00 58.65 58.73 1jfj h GLN 55 Cb 0.00 0.14 -0.01 0.00 0.30 0.00 0.00 27.48 27.91 1jfj h GLN 55 CO 0.00 -0.42 -0.48 -0.97 -0.67 0.00 0.00 178.83 176.29 1jfj h ASN 56 N -1.08 -1.25 -0.99 1.46 -1.24 -1.98 0.14 115.58 110.64 1jfj h ASN 56 Ca -0.07 0.08 0.35 0.00 0.71 0.00 0.00 56.30 57.38 1jfj h ASN 56 Cb 0.50 0.39 -0.17 0.00 0.73 0.00 0.00 38.32 39.76 1jfj h ASN 56 CO 0.11 -0.69 0.41 -0.33 -1.29 0.00 0.00 177.43 175.64 1jfj h GLU 57 N -1.08 0.08 -0.38 6.67 5.08 -1.97 1.36 114.58 124.34 1jfj h GLU 57 Ca -0.09 -0.00 -0.16 0.00 -1.00 0.00 0.00 59.36 58.11 1jfj h GLU 57 Cb 0.89 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 30.12 1jfj h GLU 57 CO 0.03 0.05 -0.37 0.35 -1.00 0.00 0.00 179.01 178.07 1jfj h PHE 58 N 0.08 1.11 -0.52 4.33 3.04 -0.67 -0.87 116.94 123.44 1jfj h PHE 58 Ca 0.75 -0.33 0.07 0.00 3.98 0.00 0.00 57.97 62.43 1jfj h PHE 58 Cb 1.82 -0.23 -0.06 0.00 2.56 0.00 0.00 35.95 40.04 1jfj h PHE 58 CO -0.14 1.16 0.20 0.00 -2.02 0.00 0.00 178.31 177.51 1jfj h ALA 59 N 0.77 0.65 -0.20 2.41 0.00 0.45 0.17 119.26 123.51 1jfj h ALA 59 Ca 0.06 0.06 -0.04 0.00 0.00 0.00 0.00 54.91 54.99 1jfj h ALA 59 Cb 0.97 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.78 1jfj h ALA 59 CO 0.09 -0.19 -0.04 -0.22 0.00 0.00 0.00 179.25 178.89 1jfj h LYS 60 N 0.39 0.38 -0.53 0.00 3.64 -1.01 -3.10 116.57 116.34 1jfj h LYS 60 Ca 0.25 -0.14 0.11 0.00 -1.27 0.00 0.00 60.65 59.59 1jfj h LYS 60 Cb 0.25 -0.02 -0.09 0.00 -0.41 0.00 0.00 32.23 31.96 1jfj h LYS 60 CO -0.24 0.63 -0.03 0.35 -2.27 0.00 0.00 179.45 177.89 1jfj h PHE 61 N 0.10 -0.09 -0.80 1.91 3.04 -0.33 -0.99 116.94 119.78 1jfj h PHE 61 Ca 0.05 0.04 0.18 0.00 3.98 0.00 0.00 57.97 62.22 1jfj h PHE 61 Cb 0.49 0.12 -0.14 0.00 2.56 0.00 0.00 35.95 38.97 1jfj h PHE 61 CO 0.05 -0.15 -0.06 -0.92 -2.02 0.00 0.00 178.31 175.20 1jfj h TYR 62 N 0.09 -0.18 -6.39 0.41 3.20 -0.62 -3.46 116.97 110.01 1jfj h TYR 62 Ca 0.27 0.06 -0.34 0.00 3.14 0.00 0.00 58.73 61.86 1jfj h TYR 62 Cb 0.41 0.21 0.02 0.00 1.54 0.00 0.00 36.73 38.90 1jfj h TYR 62 CO -0.35 -0.30 -1.12 0.41 -1.64 0.00 0.00 178.16 175.15 1jfj n GLY 63 N -1.46 -0.02 3.41 1.82 0.00 -0.38 -4.69 105.19 103.86 1jfj n GLY 63 Ca 0.14 1.17 -0.36 0.00 0.00 0.00 0.00 46.02 46.97 1jfj n GLY 63 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1jfj n SER 64 N -0.18 3.46 0.00 1.61 3.41 -1.26 -4.04 113.62 116.61 1jfj n SER 64 Ca -0.06 -2.76 0.00 0.00 -0.26 0.00 0.00 58.87 55.79 1jfj n SER 64 Cb 0.66 -1.60 0.00 0.00 -0.26 0.00 0.00 64.21 63.00 1jfj n SER 64 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1jfj n ILE 65 N 6.88 0.01 -3.89 -1.33 3.06 -1.26 -5.16 119.36 117.67 1jfj n ILE 65 Ca 0.47 0.00 0.04 0.00 -2.50 0.00 0.00 62.75 60.77 1jfj n ILE 65 Cb 0.44 -1.00 0.01 0.00 0.54 0.00 0.00 39.64 39.63 1jfj n ILE 65 CO 0.00 0.00 0.00 0.00 -2.50 0.00 0.00 176.55 174.05 1jfj s GLN 66 N -2.00 0.04 0.00 9.51 -2.07 -1.26 -5.18 119.66 118.70 1jfj s GLN 66 Ca 0.00 -0.03 0.00 0.00 -1.82 0.00 0.00 55.36 53.51 1jfj s GLN 66 Cb 0.00 0.01 0.00 0.00 -1.09 0.00 0.00 33.01 31.93 1jfj s GLN 66 CO 0.00 -0.02 0.00 0.41 -1.32 0.00 0.00 175.29 174.36 1jfj n GLY 67 N -0.83 4.31 3.62 2.60 0.00 -1.26 -5.06 105.19 108.58 1jfj n GLY 67 Ca 0.01 -0.92 -0.10 0.00 0.00 0.00 0.00 46.02 45.02 1jfj n GLY 67 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1jfj s GLN 68 N 4.60 0.53 0.26 1.61 -0.21 -1.26 -5.18 119.66 120.00 1jfj s GLN 68 Ca 0.00 0.50 -0.04 0.00 0.02 0.00 0.00 55.36 55.84 1jfj s GLN 68 Cb 0.00 0.26 -0.02 0.00 1.00 0.00 0.00 33.01 34.25 1jfj s GLN 68 CO 0.00 -0.09 0.34 0.16 -2.12 0.00 0.00 175.29 173.58 1jfj s ASP 69 N -0.05 0.43 -0.78 5.90 1.47 -1.26 -5.02 116.67 117.37 1jfj s ASP 69 Ca 0.02 -1.32 -0.07 0.00 1.18 0.00 0.00 52.55 52.37 1jfj s ASP 69 Cb -0.04 0.53 -0.10 0.00 -0.34 0.00 0.00 42.92 42.97 1jfj s ASP 69 CO -0.04 -1.07 3.10 0.18 0.68 0.00 0.00 175.17 178.01 1jfj n LEU 70 N -0.42 6.96 -0.04 2.11 7.99 -1.26 -4.45 117.00 127.90 1jfj n LEU 70 Ca 0.01 -3.95 -0.14 0.00 -0.01 0.00 0.00 56.01 51.92 1jfj n LEU 70 Cb 0.63 -1.42 -0.11 0.00 -0.11 0.00 0.00 43.42 42.41 1jfj n LEU 70 CO 0.29 1.88 0.51 -1.28 -1.51 0.00 0.00 177.39 177.28 1jfj h SER 71 N 3.86 0.01 -1.68 -1.43 0.87 -1.99 -3.12 113.55 110.07 1jfj h SER 71 Ca 0.51 -0.73 0.49 0.00 -1.23 0.00 0.00 61.79 60.83 1jfj h SER 71 Cb 0.82 -0.00 -0.07 0.00 -0.44 0.00 0.00 62.40 62.71 1jfj h SER 71 CO 1.01 0.74 1.24 0.44 -0.53 0.00 0.00 176.83 179.73 1jfj h ASP 72 N -0.72 0.00 0.34 6.23 3.32 -1.97 1.51 116.42 125.13 1jfj h ASP 72 Ca -0.00 0.00 -0.02 0.00 0.02 0.00 0.00 57.03 57.03 1jfj h ASP 72 Cb 0.74 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.30 1jfj h ASP 72 CO 0.00 0.00 -0.16 -0.78 -1.72 0.00 0.00 179.24 176.58 1jfj h ASP 73 N 0.00 -0.39 0.38 6.45 3.58 -1.90 -0.25 116.42 124.29 1jfj h ASP 73 Ca 0.80 -0.16 -0.09 0.00 0.42 0.00 0.00 57.03 57.99 1jfj h ASP 73 Cb 3.26 0.10 -0.01 0.00 1.72 0.00 0.00 39.33 44.40 1jfj h ASP 73 CO -0.01 0.01 -0.40 0.11 -2.88 0.00 0.00 179.24 176.07 1jfj h LYS 74 N -0.84 0.03 -0.27 0.28 1.57 0.84 -2.80 116.57 115.39 1jfj h LYS 74 Ca -0.05 -0.01 -0.01 0.00 -1.87 0.00 0.00 60.65 58.71 1jfj h LYS 74 Cb 0.53 -0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.82 1jfj h LYS 74 CO 0.08 0.43 0.12 0.82 -0.57 0.00 0.00 179.45 180.33 1jfj h ILE 75 N 0.03 1.15 -0.27 1.86 1.08 0.17 -0.86 117.51 120.67 1jfj h ILE 75 Ca -0.00 -0.44 0.04 0.00 -0.39 0.00 0.00 64.86 64.07 1jfj h ILE 75 Cb 0.72 0.96 -0.07 0.00 -3.07 0.00 0.00 36.82 35.36 1jfj h ILE 75 CO 0.05 0.15 -0.54 1.23 -0.69 0.00 0.00 178.15 178.36 1jfj h GLY 76 N 0.29 -1.01 0.66 5.37 0.00 -0.76 0.31 103.07 107.93 1jfj h GLY 76 Ca 0.09 0.69 0.04 0.00 0.00 0.00 0.00 47.33 48.15 1jfj h GLY 76 CO -0.01 -0.16 0.05 -2.00 0.00 0.00 0.00 176.54 174.41 1jfj h LEU 77 N -0.48 -0.01 -0.85 3.11 5.85 -1.54 -0.78 115.31 120.61 1jfj h LEU 77 Ca 0.06 0.05 0.21 0.00 0.84 0.00 0.00 57.88 59.03 1jfj h LEU 77 Cb 0.64 0.07 -0.12 0.00 0.37 0.00 0.00 40.66 41.61 1jfj h LEU 77 CO -0.52 0.03 0.30 0.50 -0.34 0.00 0.00 178.44 178.41 1jfj h LYS 78 N 0.14 0.31 0.83 1.25 3.64 0.13 0.24 116.57 123.10 1jfj h LYS 78 Ca 0.13 -0.02 -0.04 0.00 -1.27 0.00 0.00 60.65 59.45 1jfj h LYS 78 Cb 0.14 -0.07 0.01 0.00 -0.41 0.00 0.00 32.23 31.90 1jfj h LYS 78 CO -0.18 0.21 -0.40 0.28 -2.27 0.00 0.00 179.45 177.09 1jfj h VAL 79 N 0.32 0.10 -0.63 2.00 2.07 0.90 0.35 116.25 121.37 1jfj h VAL 79 Ca 0.52 -0.12 0.08 0.00 0.82 0.00 0.00 66.70 68.00 1jfj h VAL 79 Cb 0.98 0.12 -0.11 0.00 -1.52 0.00 0.00 31.29 30.77 1jfj h VAL 79 CO -0.55 0.01 -0.49 -0.07 0.02 0.00 0.00 177.57 176.48 1jfj h LEU 80 N -1.21 -1.72 -1.37 2.57 4.07 0.13 0.84 115.31 118.62 1jfj h LEU 80 Ca -0.11 0.26 0.15 0.00 0.08 0.00 0.00 57.88 58.26 1jfj h LEU 80 Cb 0.86 0.76 -0.06 0.00 1.08 0.00 0.00 40.66 43.29 1jfj h LEU 80 CO 0.19 -0.33 0.56 1.88 -1.08 0.00 0.00 178.44 179.65 1jfj h TYR 81 N -0.22 0.72 -0.36 1.13 -1.99 -0.55 0.25 116.97 115.95 1jfj h TYR 81 Ca 0.16 0.02 -0.10 0.00 2.00 0.00 0.00 58.73 60.81 1jfj h TYR 81 Cb 0.55 -0.23 -0.02 0.00 2.00 0.00 0.00 36.73 39.03 1jfj h TYR 81 CO -0.78 0.27 -0.17 -0.22 -0.00 0.00 0.00 178.16 177.26 1jfj h LYS 82 N 0.61 0.67 -0.46 4.88 3.11 0.27 -2.52 116.57 123.13 1jfj h LYS 82 Ca 0.43 -0.24 -0.07 0.00 -2.81 0.00 0.00 60.65 57.96 1jfj h LYS 82 Cb 0.76 -0.05 -0.02 0.00 -1.00 0.00 0.00 32.23 31.92 1jfj h LYS 82 CO -0.18 0.80 0.02 1.25 -2.81 0.00 0.00 179.45 178.53 1jfj h LEU 83 N 0.60 0.78 -0.17 5.20 7.12 0.32 -3.07 115.31 126.08 1jfj h LEU 83 Ca 0.10 -0.29 0.05 0.00 0.13 0.00 0.00 57.88 57.86 1jfj h LEU 83 Cb 0.63 -0.21 -0.05 0.00 -0.53 0.00 0.00 40.66 40.50 1jfj h LEU 83 CO 0.04 0.88 -0.13 0.24 -0.13 0.00 0.00 178.44 179.34 1jfj h MET 84 N 0.65 -0.14 -5.17 1.25 2.86 -0.80 -3.30 114.93 110.30 1jfj h MET 84 Ca 0.13 0.01 -0.21 0.00 -2.06 0.00 0.00 59.70 57.58 1jfj h MET 84 Cb 0.47 0.03 0.00 0.00 0.06 0.00 0.00 31.60 32.16 1jfj h MET 84 CO 0.02 -0.09 0.62 -0.25 1.06 0.00 0.00 176.91 178.27 1jfj n ASP 85 N -5.29 1.95 0.19 1.22 9.92 -0.98 -4.61 116.55 118.95 1jfj n ASP 85 Ca -0.02 -2.57 0.03 0.00 -0.53 0.00 0.00 54.79 51.70 1jfj n ASP 85 Cb 0.20 -1.59 0.38 0.00 -0.64 0.00 0.00 41.12 39.48 1jfj n ASP 85 CO 0.00 0.00 0.00 0.58 0.13 0.00 0.00 177.20 177.91 1jfj h VAL 86 N 6.22 1.23 -0.07 2.53 2.07 -1.80 -2.82 116.25 123.61 1jfj h VAL 86 Ca 0.12 -1.21 -0.02 0.00 0.82 0.00 0.00 66.70 66.41 1jfj h VAL 86 Cb 0.93 1.66 -0.00 0.00 -1.52 0.00 0.00 31.29 32.35 1jfj h VAL 86 CO 1.23 0.34 -0.03 -2.24 0.02 0.00 0.00 177.57 176.90 1jfj h ASP 87 N 0.00 0.15 -0.03 0.57 3.04 -1.93 -3.49 116.42 114.73 1jfj h ASP 87 Ca -0.00 -0.40 0.00 0.00 -3.24 0.00 0.00 57.03 53.38 1jfj h ASP 87 Cb 0.63 -0.04 0.00 0.00 -1.04 0.00 0.00 39.33 38.88 1jfj h ASP 87 CO 0.05 0.52 0.00 0.61 -2.04 0.00 0.00 179.24 178.38 1jfj n GLY 88 N -0.01 0.71 0.92 7.15 0.00 -1.07 -5.08 105.19 107.81 1jfj n GLY 88 Ca -0.07 -0.66 0.00 0.00 0.00 0.00 0.00 46.02 45.29 1jfj n GLY 88 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1jfj n ASP 89 N -0.01 0.74 0.00 1.61 8.00 -1.26 -5.04 116.55 120.59 1jfj n ASP 89 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.50 1jfj n ASP 89 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.10 1jfj n ASP 89 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1jfj n GLY 90 N 2.27 0.77 3.68 0.44 0.00 -1.26 -5.09 105.19 106.00 1jfj n GLY 90 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.72 1jfj n GLY 90 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1jfj s LYS 91 N -0.60 2.08 0.23 1.61 1.02 -1.26 -3.05 119.74 119.77 1jfj s LYS 91 Ca 0.00 -2.29 -0.16 0.00 0.02 0.00 0.00 55.97 53.54 1jfj s LYS 91 Cb 0.00 -1.36 0.01 0.00 -0.52 0.00 0.00 37.83 35.96 1jfj s LYS 91 CO 0.00 -0.32 0.53 -0.48 -0.92 0.00 0.00 175.35 174.16 1jfj s LEU 92 N -3.78 0.17 0.00 3.17 2.34 0.52 -4.85 118.68 116.24 1jfj s LEU 92 Ca 0.15 -0.74 0.03 0.00 0.06 0.00 0.00 54.13 53.63 1jfj s LEU 92 Cb 0.04 2.04 -0.01 0.00 -0.56 0.00 0.00 46.19 47.69 1jfj s LEU 92 CO 0.08 -1.15 0.09 0.35 -1.06 0.00 0.00 176.35 174.67 1jfj n THR 93 N -0.38 0.00 0.07 5.48 -2.24 -1.26 0.07 114.28 116.03 1jfj n THR 93 Ca -0.05 -1.52 -0.09 0.00 -2.27 0.00 0.00 64.05 60.12 1jfj n THR 93 Cb 0.61 0.54 0.01 0.00 -2.10 0.00 0.00 70.33 69.40 1jfj n THR 93 CO 0.00 0.00 0.00 0.07 -0.57 0.00 0.00 175.07 174.57 1jfj h LYS 94 N 0.00 0.30 -0.00 -0.78 -0.00 -1.95 -1.80 116.57 112.34 1jfj h LYS 94 Ca -0.21 -0.29 -0.00 0.00 -0.00 0.00 0.00 60.65 60.16 1jfj h LYS 94 Cb 0.78 0.07 -0.00 0.00 -0.00 0.00 0.00 32.23 33.08 1jfj h LYS 94 CO 0.33 0.96 -0.00 1.49 -0.00 0.00 0.00 179.45 182.23 1jfj h GLU 95 N 0.19 0.00 0.88 0.07 4.57 -1.97 -0.64 114.58 117.69 1jfj h GLU 95 Ca -0.04 -0.00 -0.04 0.00 -1.18 0.00 0.00 59.36 58.10 1jfj h GLU 95 Cb 1.41 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 30.00 1jfj h GLU 95 CO 0.13 0.50 -0.46 0.93 -1.18 0.00 0.00 179.01 178.93 1jfj h GLU 96 N -0.50 -1.19 -0.77 1.92 5.08 -1.96 0.29 114.58 117.45 1jfj h GLU 96 Ca 0.00 0.08 0.15 0.00 -1.00 0.00 0.00 59.36 58.59 1jfj h GLU 96 Cb 0.50 0.27 -0.10 0.00 0.50 0.00 0.00 28.75 29.92 1jfj h GLU 96 CO 0.00 -0.79 0.29 -0.24 -1.00 0.00 0.00 179.01 177.27 1jfj h VAL 97 N -1.23 0.61 0.00 3.13 3.04 -1.43 0.79 116.25 121.16 1jfj h VAL 97 Ca -0.12 -0.14 -0.03 0.00 -1.01 0.00 0.00 66.70 65.40 1jfj h VAL 97 Cb 0.96 0.17 -0.00 0.00 -2.01 0.00 0.00 31.29 30.40 1jfj h VAL 97 CO 0.17 0.07 -0.16 0.74 -1.01 0.00 0.00 177.57 177.39 1jfj h THR 98 N 0.41 1.10 0.01 3.17 2.02 -0.80 -0.05 112.91 118.76 1jfj h THR 98 Ca 0.43 -0.55 -0.00 0.00 0.77 0.00 0.00 66.41 67.06 1jfj h THR 98 Cb 0.69 1.30 0.00 0.00 -1.74 0.00 0.00 68.15 68.39 1jfj h THR 98 CO -0.44 0.16 -0.00 0.28 0.37 0.00 0.00 175.52 175.89 1jfj h SER 99 N 0.00 -0.01 -0.45 4.18 0.02 0.42 0.26 113.55 117.98 1jfj h SER 99 Ca -0.00 -0.70 0.03 0.00 -0.84 0.00 0.00 61.79 60.28 1jfj h SER 99 Cb 0.28 0.00 -0.04 0.00 0.14 0.00 0.00 62.40 62.79 1jfj h SER 99 CO 0.02 0.70 0.24 0.15 -1.14 0.00 0.00 176.83 176.80 1jfj h PHE 100 N -0.72 0.44 -0.00 3.45 3.57 -0.18 -2.15 116.94 121.34 1jfj h PHE 100 Ca -0.00 0.02 -0.16 0.00 3.53 0.00 0.00 57.97 61.36 1jfj h PHE 100 Cb 0.70 -0.13 -0.02 0.00 2.79 0.00 0.00 35.95 39.29 1jfj h PHE 100 CO 0.17 0.23 -0.74 0.74 -2.23 0.00 0.00 178.31 176.48 1jfj h PHE 101 N 0.47 0.04 -1.82 0.41 0.04 -1.09 -3.14 116.94 111.85 1jfj h PHE 101 Ca 0.19 -0.02 0.53 0.00 2.80 0.00 0.00 57.97 61.47 1jfj h PHE 101 Cb 0.08 -0.01 -0.07 0.00 2.20 0.00 0.00 35.95 38.15 1jfj h PHE 101 CO -0.09 0.75 1.32 0.87 -0.60 0.00 0.00 178.31 180.56 1jfj h LYS 102 N 0.02 0.00 -1.08 1.51 1.57 0.23 1.06 116.57 119.87 1jfj h LYS 102 Ca -0.01 0.00 0.35 0.00 -1.87 0.00 0.00 60.65 59.12 1jfj h LYS 102 Cb 1.31 0.00 -0.14 0.00 0.08 0.00 0.00 32.23 33.47 1jfj h LYS 102 CO 0.10 0.00 0.64 0.87 -0.57 0.00 0.00 179.45 180.49 1jfj h LYS 103 N 0.00 0.25 0.02 3.15 1.57 -1.60 -1.05 116.57 118.91 1jfj h LYS 103 Ca 0.87 -0.01 -0.39 0.00 -1.87 0.00 0.00 60.65 59.24 1jfj h LYS 103 Cb 3.50 -0.06 -0.06 0.00 0.08 0.00 0.00 32.23 35.69 1jfj h LYS 103 CO -0.01 0.16 -2.36 0.72 -0.57 0.00 0.00 179.45 177.40 1jfj n HIS 104 N -4.94 0.25 -0.26 -1.35 8.25 0.36 -5.01 115.22 112.52 1jfj n HIS 104 Ca 0.33 0.06 0.00 0.00 -0.26 0.00 0.00 57.72 57.85 1jfj n HIS 104 Cb 1.10 -1.03 0.00 0.00 1.12 0.00 0.00 29.99 31.18 1jfj n HIS 104 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1jfj n GLY 105 N 1.97 0.85 3.48 -1.41 0.00 -0.40 -4.97 105.19 104.72 1jfj n GLY 105 Ca -0.45 -0.21 -0.29 0.00 0.00 0.00 0.00 46.02 45.07 1jfj n GLY 105 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 1jfj n ILE 106 N -2.26 1.18 -0.40 -0.61 -5.35 -1.26 -4.68 119.36 105.99 1jfj n ILE 106 Ca 0.00 -1.18 0.39 0.00 -0.27 0.00 0.00 62.75 61.69 1jfj n ILE 106 Cb 0.00 -2.13 0.76 0.00 -1.74 0.00 0.00 39.64 36.53 1jfj n ILE 106 CO 0.00 0.00 0.00 1.05 -1.76 0.00 0.00 176.55 175.84 1jfj h GLU 107 N 9.91 0.00 -0.81 6.28 -0.00 -1.95 0.11 114.58 128.12 1jfj h GLU 107 Ca 0.21 0.00 0.15 0.00 -0.00 0.00 0.00 59.36 59.72 1jfj h GLU 107 Cb 0.88 0.00 -0.15 0.00 -0.00 0.00 0.00 28.75 29.48 1jfj h GLU 107 CO 1.40 0.00 -0.27 -0.22 -0.00 0.00 0.00 179.01 179.92 1jfj h LYS 108 N 0.00 -0.04 -0.99 1.06 1.63 -2.00 1.50 116.57 117.73 1jfj h LYS 108 Ca 0.64 0.00 0.24 0.00 -0.85 0.00 0.00 60.65 60.68 1jfj h LYS 108 Cb 2.59 0.01 -0.12 0.00 -0.60 0.00 0.00 32.23 34.10 1jfj h LYS 108 CO -0.01 -0.02 0.58 0.28 -3.45 0.00 0.00 179.45 176.83 1jfj h VAL 109 N -0.04 0.55 -0.63 2.00 2.07 -1.16 1.26 116.25 120.30 1jfj h VAL 109 Ca 0.35 -0.20 0.06 0.00 0.82 0.00 0.00 66.70 67.73 1jfj h VAL 109 Cb 0.60 -0.09 -0.04 0.00 -1.52 0.00 0.00 31.29 30.24 1jfj h VAL 109 CO -0.85 0.11 0.41 0.00 0.02 0.00 0.00 177.57 177.26 1jfj h ALA 110 N 1.72 1.77 -0.09 1.67 0.00 0.20 0.42 119.26 124.93 1jfj h ALA 110 Ca 0.63 -0.02 -0.23 0.00 0.00 0.00 0.00 54.91 55.28 1jfj h ALA 110 Cb 1.17 -0.17 0.01 0.00 0.00 0.00 0.00 17.79 18.81 1jfj h ALA 110 CO -0.47 0.14 -0.86 1.49 0.00 0.00 0.00 179.25 179.55 1jfj h GLU 111 N 0.64 0.71 -0.11 0.00 4.57 0.20 -0.98 114.58 119.62 1jfj h GLU 111 Ca 0.27 -0.64 -0.09 0.00 -1.18 0.00 0.00 59.36 57.71 1jfj h GLU 111 Cb 0.23 0.15 -0.01 0.00 -0.16 0.00 0.00 28.75 28.96 1jfj h GLU 111 CO -0.08 1.24 -0.35 1.96 -1.18 0.00 0.00 179.01 180.61 1jfj h GLN 112 N 0.46 0.21 -0.03 1.92 1.08 0.36 -1.14 115.11 117.97 1jfj h GLN 112 Ca -0.08 -0.09 -0.14 0.00 -1.45 0.00 0.00 58.65 56.90 1jfj h GLN 112 Cb 1.50 -0.01 0.01 0.00 -0.05 0.00 0.00 27.48 28.93 1jfj h GLN 112 CO 0.17 0.54 -0.52 0.28 -0.95 0.00 0.00 178.83 178.35 1jfj h VAL 113 N 0.19 1.42 -0.67 -0.54 2.07 -0.18 0.11 116.25 118.64 1jfj h VAL 113 Ca 0.02 -1.97 0.02 0.00 0.82 0.00 0.00 66.70 65.59 1jfj h VAL 113 Cb 0.71 2.49 -0.04 0.00 -1.52 0.00 0.00 31.29 32.92 1jfj h VAL 113 CO 0.05 0.57 0.43 -0.03 0.02 0.00 0.00 177.57 178.61 1jfj h MET 114 N -0.09 0.82 -0.01 1.57 -1.53 -1.00 0.47 114.93 115.16 1jfj h MET 114 Ca -0.06 -0.05 -0.19 0.00 -3.44 0.00 0.00 59.70 55.97 1jfj h MET 114 Cb 1.22 -0.19 -0.01 0.00 -0.55 0.00 0.00 31.60 32.07 1jfj h MET 114 CO 0.10 0.54 -0.83 -0.22 0.14 0.00 0.00 176.91 176.65 1jfj h LYS 115 N 0.85 0.20 0.33 0.39 3.64 -1.26 -3.26 116.57 117.46 1jfj h LYS 115 Ca 0.26 -0.20 -0.02 0.00 -1.27 0.00 0.00 60.65 59.42 1jfj h LYS 115 Cb -0.02 0.05 0.00 0.00 -0.41 0.00 0.00 32.23 31.86 1jfj h LYS 115 CO -0.09 0.92 -0.16 0.00 -2.27 0.00 0.00 179.45 177.85 1jfj h ALA 116 N 1.01 -0.44 -0.24 5.00 0.00 0.03 -3.33 119.26 121.29 1jfj h ALA 116 Ca -0.04 -0.16 -0.32 0.00 0.00 0.00 0.00 54.91 54.39 1jfj h ALA 116 Cb 1.43 0.17 0.00 0.00 0.00 0.00 0.00 17.79 19.40 1jfj h ALA 116 CO 0.13 -0.64 1.02 -3.47 0.00 0.00 0.00 179.25 176.28 1jfj n ASP 117 N -5.19 2.32 -0.03 0.00 2.03 0.16 -4.61 116.55 111.22 1jfj n ASP 117 Ca -0.10 -2.62 -0.15 0.00 0.52 0.00 0.00 54.79 52.44 1jfj n ASP 117 Cb 0.25 -1.52 -0.09 0.00 -0.72 0.00 0.00 41.12 39.04 1jfj n ASP 117 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1jfj h ALA 118 N 9.96 0.15 -0.78 -1.67 0.00 -1.80 -3.00 119.26 122.12 1jfj h ALA 118 Ca 0.20 -0.43 0.20 0.00 0.00 0.00 0.00 54.91 54.88 1jfj h ALA 118 Cb 0.89 -0.01 -0.04 0.00 0.00 0.00 0.00 17.79 18.62 1jfj h ALA 118 CO 1.37 0.19 0.54 -2.95 0.00 0.00 0.00 179.25 178.40 1jfj h ASN 119 N -0.12 0.16 -3.61 0.00 -1.07 -1.94 -3.47 115.58 105.53 1jfj h ASN 119 Ca -0.01 0.01 0.00 0.00 0.07 0.00 0.00 56.30 56.37 1jfj h ASN 119 Cb 0.93 -0.02 0.00 0.00 -2.07 0.00 0.00 38.32 37.17 1jfj h ASN 119 CO 0.06 0.07 -0.37 0.61 0.07 0.00 0.00 177.43 177.88 1jfj n GLY 120 N -1.62 -4.10 0.02 9.14 0.00 -1.13 -5.04 105.19 102.46 1jfj n GLY 120 Ca 0.16 -0.42 0.00 0.00 0.00 0.00 0.00 46.02 45.75 1jfj n GLY 120 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1jfj n ASP 121 N 0.70 0.00 -0.07 1.61 5.75 -1.26 -5.01 116.55 118.27 1jfj n ASP 121 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 54.79 54.78 1jfj n ASP 121 Cb 0.00 0.01 0.00 0.00 -1.03 0.00 0.00 41.12 40.10 1jfj n ASP 121 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1jfj n GLY 122 N -0.65 1.25 3.43 6.12 0.00 -1.26 -5.06 105.19 109.02 1jfj n GLY 122 Ca 0.00 -0.22 -0.05 0.00 0.00 0.00 0.00 46.02 45.75 1jfj n GLY 122 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1jfj s TYR 123 N -2.15 -1.05 0.39 1.61 6.14 -1.26 -3.20 117.35 117.83 1jfj s TYR 123 Ca 0.00 1.87 0.06 0.00 0.64 0.00 0.00 57.07 59.64 1jfj s TYR 123 Cb 0.00 0.52 -0.07 0.00 0.42 0.00 0.00 41.96 42.83 1jfj s TYR 123 CO 0.00 -0.57 0.02 -1.50 0.64 0.00 0.00 175.55 174.14 1jfj s ILE 124 N 2.74 1.78 0.29 3.14 2.07 0.11 -4.98 121.20 126.35 1jfj s ILE 124 Ca -0.03 -2.00 0.03 0.00 -1.41 0.00 0.00 60.65 57.24 1jfj s ILE 124 Cb -0.12 -2.92 -0.01 0.00 0.13 0.00 0.00 42.46 39.54 1jfj s ILE 124 CO -0.16 0.00 0.10 0.35 -1.91 0.00 0.00 174.94 173.32 1jfj n THR 125 N -0.91 0.00 -0.01 4.00 -2.24 -1.26 -0.36 114.28 113.49 1jfj n THR 125 Ca -0.05 -1.69 -0.17 0.00 -2.27 0.00 0.00 64.05 59.88 1jfj n THR 125 Cb 0.67 0.59 -0.09 0.00 -2.10 0.00 0.00 70.33 69.39 1jfj n THR 125 CO 0.00 0.00 0.00 -0.07 -0.57 0.00 0.00 175.07 174.43 1jfj h LEU 126 N 0.00 0.66 0.40 3.22 -0.00 -1.91 -2.88 115.31 114.79 1jfj h LEU 126 Ca -0.23 -0.68 -0.02 0.00 -0.00 0.00 0.00 57.88 56.95 1jfj h LEU 126 Cb 0.86 -0.20 0.00 0.00 -0.00 0.00 0.00 40.66 41.33 1jfj h LEU 126 CO 0.37 1.24 -0.19 -0.08 -0.00 0.00 0.00 178.44 179.77 1jfj h GLU 127 N 0.12 -0.51 -1.15 1.13 4.22 -1.97 -0.15 114.58 116.27 1jfj h GLU 127 Ca -0.06 0.03 0.34 0.00 0.08 0.00 0.00 59.36 59.76 1jfj h GLU 127 Cb 1.27 0.12 -0.11 0.00 0.50 0.00 0.00 28.75 30.53 1jfj h GLU 127 CO 0.12 -0.20 0.74 1.49 -2.18 0.00 0.00 179.01 178.98 1jfj h GLU 128 N -0.87 0.25 0.06 1.92 4.81 -1.97 0.15 114.58 118.91 1jfj h GLU 128 Ca -0.05 -0.01 -0.00 0.00 -0.13 0.00 0.00 59.36 59.16 1jfj h GLU 128 Cb 0.55 -0.06 0.00 0.00 0.63 0.00 0.00 28.75 29.87 1jfj h GLU 128 CO 0.09 0.16 -0.03 0.35 -0.73 0.00 0.00 179.01 178.86 1jfj h PHE 129 N 0.26 -0.07 -0.35 0.92 3.04 -1.34 0.96 116.94 120.36 1jfj h PHE 129 Ca 0.69 -0.00 0.07 0.00 3.98 0.00 0.00 57.97 62.71 1jfj h PHE 129 Cb 1.96 0.02 -0.09 0.00 2.56 0.00 0.00 35.95 40.41 1jfj h PHE 129 CO -0.00 0.54 -0.35 1.25 -2.02 0.00 0.00 178.31 177.73 1jfj h LEU 130 N -0.81 -1.15 -0.03 0.59 5.85 0.11 0.37 115.31 120.23 1jfj h LEU 130 Ca -0.01 0.19 -0.00 0.00 0.84 0.00 0.00 57.88 58.90 1jfj h LEU 130 Cb 0.64 0.52 -0.00 0.00 0.37 0.00 0.00 40.66 42.19 1jfj h LEU 130 CO 0.01 -0.34 0.01 -0.08 -0.34 0.00 0.00 178.44 177.70 1jfj h GLU 131 N -0.30 0.05 -1.09 1.25 4.57 -0.94 -2.67 114.58 115.45 1jfj h GLU 131 Ca 0.15 -0.01 0.30 0.00 -1.18 0.00 0.00 59.36 58.62 1jfj h GLU 131 Cb 0.55 -0.01 -0.07 0.00 -0.16 0.00 0.00 28.75 29.06 1jfj h GLU 131 CO -0.51 0.27 0.74 0.35 -1.18 0.00 0.00 179.01 178.67 1jfj h PHE 132 N -0.18 0.36 -1.00 0.92 3.57 0.12 0.49 116.94 121.23 1jfj h PHE 132 Ca 0.01 0.01 0.14 0.00 3.53 0.00 0.00 57.97 61.66 1jfj h PHE 132 Cb 0.24 -0.11 -0.09 0.00 2.79 0.00 0.00 35.95 38.79 1jfj h PHE 132 CO 0.01 0.03 0.63 1.03 -2.23 0.00 0.00 178.31 177.77 1jfj h SER 133 N 0.21 0.90 0.00 0.41 0.87 0.07 -3.50 113.55 112.51 1jfj h SER 133 Ca 0.58 0.06 0.00 0.00 -1.23 0.00 0.00 61.79 61.20 1jfj h SER 133 Cb 1.83 -0.12 0.00 0.00 -0.44 0.00 0.00 62.40 63.67 1jfj h SER 133 CO -0.17 0.44 0.00 -0.11 -0.53 0.00 0.00 176.83 176.46