#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ji4 s LYS 2 N 0.00 3.39 0.20 0.03 3.01 -1.26 -4.92 119.74 120.19 1ji4 s LYS 2 Ca 0.00 -0.03 -0.11 0.00 -1.01 0.00 0.00 55.97 54.81 1ji4 s LYS 2 Cb 0.00 -2.45 0.25 0.00 -1.01 0.00 0.00 37.83 34.62 1ji4 s LYS 2 CO 0.00 -0.19 1.70 1.15 0.51 0.00 0.00 175.35 178.52 1ji4 h THR 3 N 0.32 0.65 0.00 2.17 2.02 -1.95 -1.62 112.91 114.50 1ji4 h THR 3 Ca -0.47 -0.08 -0.04 0.00 0.77 0.00 0.00 66.41 66.59 1ji4 h THR 3 Cb 1.22 0.40 -0.01 0.00 -1.74 0.00 0.00 68.15 68.03 1ji4 h THR 3 CO 0.61 0.04 -0.19 2.19 0.37 0.00 0.00 175.52 178.54 1ji4 h PHE 4 N 0.23 0.00 -0.10 3.16 -0.00 -1.99 -1.02 116.94 117.22 1ji4 h PHE 4 Ca 0.29 0.00 -0.20 0.00 -0.00 0.00 0.00 57.97 58.05 1ji4 h PHE 4 Cb 0.42 0.00 0.00 0.00 -0.00 0.00 0.00 35.95 36.37 1ji4 h PHE 4 CO -0.25 0.19 -0.77 0.93 -0.00 0.00 0.00 178.31 178.40 1ji4 h GLU 5 N 0.00 0.57 -0.49 6.09 5.08 -1.70 -1.47 114.58 122.67 1ji4 h GLU 5 Ca -0.00 -0.48 -0.12 0.00 -1.00 0.00 0.00 59.36 57.75 1ji4 h GLU 5 Cb 0.42 0.10 -0.01 0.00 0.50 0.00 0.00 28.75 29.76 1ji4 h GLU 5 CO 0.02 1.10 -0.19 0.82 -1.00 0.00 0.00 179.01 179.77 1ji4 h ILE 6 N 0.39 1.27 -0.61 3.13 2.04 -0.85 -2.46 117.51 120.41 1ji4 h ILE 6 Ca -0.04 -1.34 -0.01 0.00 1.00 0.00 0.00 64.86 64.46 1ji4 h ILE 6 Cb 1.37 1.09 -0.03 0.00 -0.74 0.00 0.00 36.82 38.51 1ji4 h ILE 6 CO 0.14 0.46 0.34 -0.07 0.00 0.00 0.00 178.15 179.03 1ji4 h LEU 7 N 0.85 0.75 -0.89 1.44 4.07 -1.10 -1.12 115.31 119.32 1ji4 h LEU 7 Ca 0.12 -0.08 -0.09 0.00 0.08 0.00 0.00 57.88 57.91 1ji4 h LEU 7 Cb 0.75 -0.19 -0.02 0.00 1.08 0.00 0.00 40.66 42.28 1ji4 h LEU 7 CO 0.06 0.62 -0.10 0.11 -1.08 0.00 0.00 178.44 178.04 1ji4 h LYS 8 N 0.82 0.71 -0.39 1.13 1.57 -1.11 0.73 116.57 120.02 1ji4 h LYS 8 Ca 0.22 -0.22 -0.11 0.00 -1.87 0.00 0.00 60.65 58.66 1ji4 h LYS 8 Cb 0.02 -0.07 -0.01 0.00 0.08 0.00 0.00 32.23 32.26 1ji4 h LYS 8 CO -0.04 0.79 -0.18 0.45 -0.57 0.00 0.00 179.45 179.90 1ji4 h HIS 9 N 0.64 0.94 -0.60 -1.35 3.86 -1.19 -1.30 115.15 116.16 1ji4 h HIS 9 Ca 0.11 -0.23 -0.06 0.00 -1.16 0.00 0.00 60.37 59.04 1ji4 h HIS 9 Cb 0.55 -0.22 -0.03 0.00 1.06 0.00 0.00 27.41 28.78 1ji4 h HIS 9 CO 0.03 0.99 0.15 -0.07 0.86 0.00 0.00 177.93 179.88 1ji4 h LEU 10 N 0.62 0.87 -0.82 2.43 4.07 -0.93 -1.22 115.31 120.33 1ji4 h LEU 10 Ca 0.09 -0.16 -0.07 0.00 0.08 0.00 0.00 57.88 57.82 1ji4 h LEU 10 Cb 0.73 -0.23 -0.03 0.00 1.08 0.00 0.00 40.66 42.22 1ji4 h LEU 10 CO 0.06 0.85 0.14 -0.61 -1.08 0.00 0.00 178.44 177.79 1ji4 h GLN 11 N 0.89 1.02 -0.36 1.13 4.15 -0.61 -0.99 115.11 120.33 1ji4 h GLN 11 Ca 0.19 -0.24 -0.03 0.00 0.77 0.00 0.00 58.65 59.34 1ji4 h GLN 11 Cb 0.32 -0.14 -0.02 0.00 0.21 0.00 0.00 27.48 27.86 1ji4 h GLN 11 CO -0.00 0.92 0.12 0.00 -1.93 0.00 0.00 178.83 177.93 1ji4 h ALA 12 N 1.18 0.47 -0.40 3.38 0.00 -0.66 -2.79 119.26 120.43 1ji4 h ALA 12 Ca 0.20 -0.16 -0.05 0.00 0.00 0.00 0.00 54.91 54.90 1ji4 h ALA 12 Cb 0.37 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.00 1ji4 h ALA 12 CO 0.00 0.11 0.02 -0.44 0.00 0.00 0.00 179.25 178.95 1ji4 h ASP 13 N 0.43 0.59 -0.24 0.00 3.32 -0.92 -2.53 116.42 117.08 1ji4 h ASP 13 Ca 0.12 -0.12 0.00 0.00 0.02 0.00 0.00 57.03 57.05 1ji4 h ASP 13 Cb 0.25 -0.16 -0.01 0.00 0.22 0.00 0.00 39.33 39.63 1ji4 h ASP 13 CO -0.00 0.65 0.15 0.00 -1.72 0.00 0.00 179.24 178.32 1ji4 h ALA 14 N 1.43 0.30 -0.12 3.45 0.00 -0.93 0.21 119.26 123.61 1ji4 h ALA 14 Ca 0.13 -0.02 -0.13 0.00 0.00 0.00 0.00 54.91 54.88 1ji4 h ALA 14 Cb 0.34 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.03 1ji4 h ALA 14 CO 0.01 -0.21 -0.51 0.97 0.00 0.00 0.00 179.25 179.50 1ji4 h ILE 15 N 0.32 1.34 -0.37 0.00 6.09 -1.43 0.28 117.51 123.74 1ji4 h ILE 15 Ca 0.09 -1.77 -0.16 0.00 -1.37 0.00 0.00 64.86 61.65 1ji4 h ILE 15 Cb -0.02 1.82 -0.01 0.00 0.47 0.00 0.00 36.82 39.08 1ji4 h ILE 15 CO -0.02 0.53 -0.38 0.58 -3.07 0.00 0.00 178.15 175.80 1ji4 h VAL 16 N 0.26 1.27 -0.17 2.19 2.07 -1.21 -2.41 116.25 118.25 1ji4 h VAL 16 Ca 0.01 -1.55 -0.12 0.00 0.82 0.00 0.00 66.70 65.85 1ji4 h VAL 16 Cb 0.99 1.41 -0.01 0.00 -1.52 0.00 0.00 31.29 32.17 1ji4 h VAL 16 CO 0.08 0.52 -0.43 -0.07 0.02 0.00 0.00 177.57 177.70 1ji4 h LEU 17 N 0.72 0.44 -0.44 2.57 4.07 -0.45 -0.84 115.31 121.38 1ji4 h LEU 17 Ca 0.06 -0.19 0.03 0.00 0.08 0.00 0.00 57.88 57.85 1ji4 h LEU 17 Cb 0.97 -0.12 -0.03 0.00 1.08 0.00 0.00 40.66 42.56 1ji4 h LEU 17 CO 0.09 0.81 0.24 0.15 -1.08 0.00 0.00 178.44 178.66 1ji4 h PHE 18 N 0.34 0.46 -0.37 1.13 3.04 -0.78 -0.19 116.94 120.57 1ji4 h PHE 18 Ca 0.03 0.02 -0.09 0.00 3.98 0.00 0.00 57.97 61.91 1ji4 h PHE 18 Cb 0.89 -0.14 -0.01 0.00 2.56 0.00 0.00 35.95 39.25 1ji4 h PHE 18 CO 0.03 0.25 -0.11 1.98 -2.02 0.00 0.00 178.31 178.44 1ji4 h MET 19 N 0.49 0.73 -0.53 1.11 4.05 -1.22 -3.03 114.93 116.54 1ji4 h MET 19 Ca 0.18 -0.29 -0.01 0.00 -0.28 0.00 0.00 59.70 59.30 1ji4 h MET 19 Cb 0.04 -0.04 -0.02 0.00 -0.80 0.00 0.00 31.60 30.78 1ji4 h MET 19 CO -0.10 0.89 0.28 -0.22 0.23 0.00 0.00 176.91 177.99 1ji4 h LYS 20 N 0.52 0.74 0.00 0.39 3.64 -0.71 -2.34 116.57 118.81 1ji4 h LYS 20 Ca 0.09 -0.09 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 1ji4 h LYS 20 Cb 0.63 -0.14 0.00 0.00 -0.41 0.00 0.00 32.23 32.31 1ji4 h LYS 20 CO 0.04 0.58 0.00 -0.39 -2.27 0.00 0.00 179.45 177.41 1ji4 h VAL 21 N 0.70 0.00 -0.30 2.00 -1.51 -1.10 -2.44 116.25 113.60 1ji4 h VAL 21 Ca 0.18 -0.42 -0.14 0.00 -1.23 0.00 0.00 66.70 65.09 1ji4 h VAL 21 Cb 0.07 1.33 -0.00 0.00 -2.13 0.00 0.00 31.29 30.55 1ji4 h VAL 21 CO -0.03 0.00 -0.38 0.45 -1.23 0.00 0.00 177.57 176.39 1ji4 h HIS 22 N 0.00 0.96 -0.25 5.19 3.86 -1.31 0.19 115.15 123.80 1ji4 h HIS 22 Ca 0.00 -0.31 0.04 0.00 -1.16 0.00 0.00 60.37 58.95 1ji4 h HIS 22 Cb 0.62 -0.19 -0.04 0.00 1.06 0.00 0.00 27.41 28.85 1ji4 h HIS 22 CO 0.00 1.09 -0.01 -0.97 0.86 0.00 0.00 177.93 178.91 1ji4 h ASN 23 N 0.55 -0.11 -0.89 2.45 -1.24 -0.96 0.85 115.58 116.22 1ji4 h ASN 23 Ca 0.04 0.06 -0.02 0.00 0.71 0.00 0.00 56.30 57.09 1ji4 h ASN 23 Cb 0.97 0.10 -0.04 0.00 0.73 0.00 0.00 38.32 40.08 1ji4 h ASN 23 CO 0.09 -0.03 0.49 -0.26 -1.29 0.00 0.00 177.43 176.43 1ji4 h PHE 24 N 0.07 1.22 -0.57 0.67 0.04 -1.36 0.08 116.94 117.10 1ji4 h PHE 24 Ca 0.12 -0.03 0.03 0.00 2.80 0.00 0.00 57.97 60.89 1ji4 h PHE 24 Cb 0.16 -0.39 -0.04 0.00 2.20 0.00 0.00 35.95 37.87 1ji4 h PHE 24 CO -0.20 0.85 0.33 1.25 -0.60 0.00 0.00 178.31 179.93 1ji4 h HIS 25 N 1.25 0.61 0.14 -0.55 2.76 0.14 -2.65 115.15 116.84 1ji4 h HIS 25 Ca 0.31 0.02 -0.30 0.00 -2.20 0.00 0.00 60.37 58.20 1ji4 h HIS 25 Cb 0.03 -0.19 0.00 0.00 1.55 0.00 0.00 27.41 28.80 1ji4 h HIS 25 CO 0.01 0.33 -1.48 -1.49 -1.30 0.00 0.00 177.93 174.00 1ji4 h TRP 26 N 0.64 0.52 -0.52 5.26 6.55 -0.61 -3.40 115.95 124.39 1ji4 h TRP 26 Ca 0.24 -0.38 0.00 0.00 0.95 0.00 0.00 58.89 59.70 1ji4 h TRP 26 Cb 0.07 -0.02 0.00 0.00 -0.86 0.00 0.00 29.16 28.35 1ji4 h TRP 26 CO -0.07 1.39 0.00 0.09 -1.05 0.00 0.00 178.44 178.80 1ji4 n ASN 27 N -3.50 5.08 -4.77 -3.49 5.03 -0.01 -4.99 115.26 108.62 1ji4 n ASN 27 Ca -0.15 -2.83 -0.39 0.00 0.87 0.00 0.00 54.58 52.08 1ji4 n ASN 27 Cb 1.05 -0.62 -0.01 0.00 -1.02 0.00 0.00 39.78 39.17 1ji4 n ASN 27 CO 0.00 0.00 0.00 -0.69 -1.83 0.00 0.00 177.26 174.74 1ji4 s VAL 28 N -2.54 2.90 0.08 2.41 1.01 -1.01 -2.07 120.40 121.18 1ji4 s VAL 28 Ca 0.50 0.77 0.05 0.00 0.00 0.00 0.00 61.98 63.31 1ji4 s VAL 28 Cb 0.38 -3.44 -0.03 0.00 0.00 0.00 0.00 36.38 33.29 1ji4 s VAL 28 CO 0.16 0.08 -0.14 -0.54 0.00 0.00 0.00 175.10 174.66 1ji4 s LYS 29 N -2.31 0.85 0.00 2.72 3.01 0.44 -4.89 119.74 119.56 1ji4 s LYS 29 Ca 0.58 -1.00 0.00 0.00 -1.01 0.00 0.00 55.97 54.53 1ji4 s LYS 29 Cb -0.34 -0.85 0.00 0.00 -1.01 0.00 0.00 37.83 35.63 1ji4 s LYS 29 CO 0.43 0.18 0.00 0.41 0.51 0.00 0.00 175.35 176.88 1ji4 n GLY 30 N 1.16 2.86 0.00 -3.33 0.00 -1.26 -4.17 105.19 100.45 1ji4 n GLY 30 Ca -0.20 -2.02 0.03 0.00 0.00 0.00 0.00 46.02 43.83 1ji4 n GLY 30 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1ji4 n THR 31 N -0.59 0.31 0.73 2.61 -2.24 -1.26 -1.00 114.28 112.84 1ji4 n THR 31 Ca 0.00 0.08 0.12 0.00 -2.27 0.00 0.00 64.05 61.97 1ji4 n THR 31 Cb 0.00 -0.97 0.12 0.00 -2.10 0.00 0.00 70.33 67.38 1ji4 n THR 31 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 1ji4 n ASP 32 N -1.10 0.62 -0.06 3.42 4.64 -1.26 -4.70 116.55 118.11 1ji4 n ASP 32 Ca 0.04 -0.18 -0.01 0.00 -1.38 0.00 0.00 54.79 53.26 1ji4 n ASP 32 Cb 0.03 0.48 -0.01 0.00 -1.04 0.00 0.00 41.12 40.58 1ji4 n ASP 32 CO 0.00 0.00 0.00 0.33 -0.82 0.00 0.00 177.20 176.71 1ji4 n PHE 33 N -1.83 -0.06 -0.25 -0.67 7.35 -0.17 -1.69 117.46 120.15 1ji4 n PHE 33 Ca 0.03 0.17 0.04 0.00 -0.76 0.00 0.00 57.45 56.94 1ji4 n PHE 33 Cb 0.40 -0.32 0.17 0.00 0.35 0.00 0.00 39.48 40.08 1ji4 n PHE 33 CO 0.00 0.00 0.00 0.35 -0.76 0.00 0.00 176.76 176.35 1ji4 h PHE 34 N 0.00 0.45 -0.04 -5.13 3.04 -1.86 0.14 116.94 113.54 1ji4 h PHE 34 Ca 0.02 0.04 -0.01 0.00 3.98 0.00 0.00 57.97 62.00 1ji4 h PHE 34 Cb 0.06 -0.09 -0.00 0.00 2.56 0.00 0.00 35.95 38.47 1ji4 h PHE 34 CO -0.46 0.05 -0.00 -0.91 -2.02 0.00 0.00 178.31 174.96 1ji4 h ASN 35 N 0.41 0.07 0.64 0.41 2.35 -1.68 -1.74 115.58 116.04 1ji4 h ASN 35 Ca 0.39 -0.31 -0.13 0.00 -0.55 0.00 0.00 56.30 55.70 1ji4 h ASN 35 Cb 0.59 -0.02 -0.02 0.00 0.05 0.00 0.00 38.32 38.93 1ji4 h ASN 35 CO -0.40 0.37 -0.61 1.62 -1.65 0.00 0.00 177.43 176.75 1ji4 h VAL 36 N -0.23 1.42 -0.62 2.81 3.04 -1.24 0.56 116.25 121.99 1ji4 h VAL 36 Ca 0.01 -2.12 -0.05 0.00 -1.01 0.00 0.00 66.70 63.53 1ji4 h VAL 36 Cb 0.33 2.15 -0.03 0.00 -2.01 0.00 0.00 31.29 31.74 1ji4 h VAL 36 CO 0.00 0.60 0.19 -0.74 -1.01 0.00 0.00 177.57 176.62 1ji4 h HIS 37 N 0.00 1.00 -0.21 3.17 -0.00 -0.71 -0.06 115.15 118.35 1ji4 h HIS 37 Ca -0.01 -0.10 -0.11 0.00 -0.00 0.00 0.00 60.37 60.15 1ji4 h HIS 37 Cb 1.10 -0.29 -0.00 0.00 -0.00 0.00 0.00 27.41 28.22 1ji4 h HIS 37 CO 0.00 0.82 -0.30 -0.22 -0.00 0.00 0.00 177.93 178.23 1ji4 h LYS 38 N 0.89 0.58 -0.30 5.26 1.63 -1.07 -3.10 116.57 120.47 1ji4 h LYS 38 Ca 0.20 -0.34 -0.04 0.00 -0.85 0.00 0.00 60.65 59.62 1ji4 h LYS 38 Cb 0.29 0.03 -0.01 0.00 -0.60 0.00 0.00 32.23 31.94 1ji4 h LYS 38 CO -0.01 0.95 0.03 0.00 -3.45 0.00 0.00 179.45 176.97 1ji4 h ALA 39 N 0.63 0.40 -0.14 5.00 0.00 -0.74 -2.95 119.26 121.46 1ji4 h ALA 39 Ca 0.02 -0.21 -0.02 0.00 0.00 0.00 0.00 54.91 54.70 1ji4 h ALA 39 Cb 0.88 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.55 1ji4 h ALA 39 CO 0.07 0.12 0.00 1.79 0.00 0.00 0.00 179.25 181.23 1ji4 h THR 40 N 0.32 1.09 -0.40 0.00 1.35 -1.09 -1.58 112.91 112.60 1ji4 h THR 40 Ca 0.09 -0.35 -0.06 0.00 -0.55 0.00 0.00 66.41 65.54 1ji4 h THR 40 Cb 0.38 0.99 -0.01 0.00 -1.73 0.00 0.00 68.15 67.78 1ji4 h THR 40 CO 0.01 0.12 0.02 -0.08 -0.25 0.00 0.00 175.52 175.34 1ji4 h GLU 41 N 0.19 0.69 -0.63 4.72 4.81 -1.44 -0.76 114.58 122.17 1ji4 h GLU 41 Ca 0.05 -0.21 -0.04 0.00 -0.13 0.00 0.00 59.36 59.03 1ji4 h GLU 41 Cb 0.13 -0.07 -0.03 0.00 0.63 0.00 0.00 28.75 29.42 1ji4 h GLU 41 CO 0.00 0.77 0.22 0.93 -0.73 0.00 0.00 179.01 180.20 1ji4 h GLU 42 N 0.52 0.94 -0.12 1.92 5.08 -1.27 -2.00 114.58 119.66 1ji4 h GLU 42 Ca 0.12 -0.17 -0.01 0.00 -1.00 0.00 0.00 59.36 58.29 1ji4 h GLU 42 Cb 0.44 -0.15 -0.00 0.00 0.50 0.00 0.00 28.75 29.54 1ji4 h GLU 42 CO 0.02 0.79 0.02 0.82 -1.00 0.00 0.00 179.01 179.66 1ji4 h ILE 43 N 0.92 1.22 0.00 3.13 2.04 -0.99 -2.35 117.51 121.47 1ji4 h ILE 43 Ca 0.21 -0.69 -0.01 0.00 1.00 0.00 0.00 64.86 65.38 1ji4 h ILE 43 Cb 0.23 1.46 -0.00 0.00 -0.74 0.00 0.00 36.82 37.77 1ji4 h ILE 43 CO -0.01 0.20 -0.02 0.10 0.00 0.00 0.00 178.15 178.41 1ji4 h TYR 44 N -0.04 0.00 -0.37 1.37 -0.00 -1.02 -1.69 116.97 115.22 1ji4 h TYR 44 Ca 0.03 0.00 -0.13 0.00 0.00 0.00 0.00 58.73 58.64 1ji4 h TYR 44 Cb 0.29 0.00 -0.01 0.00 0.00 0.00 0.00 36.73 37.01 1ji4 h TYR 44 CO 0.02 0.02 -0.28 0.93 -0.00 0.00 0.00 178.16 178.85 1ji4 h GLU 45 N 0.00 0.77 -0.35 0.10 4.39 -1.18 -1.66 114.58 116.65 1ji4 h GLU 45 Ca -0.00 -0.34 -0.08 0.00 0.34 0.00 0.00 59.36 59.27 1ji4 h GLU 45 Cb 0.59 -0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 29.21 1ji4 h GLU 45 CO 0.00 0.96 -0.11 1.49 -1.16 0.00 0.00 179.01 180.19 1ji4 h GLU 46 N 0.66 0.69 -0.19 2.33 4.57 -0.83 -2.55 114.58 119.26 1ji4 h GLU 46 Ca 0.08 -0.28 -0.06 0.00 -1.18 0.00 0.00 59.36 57.92 1ji4 h GLU 46 Cb 0.81 -0.03 -0.01 0.00 -0.16 0.00 0.00 28.75 29.35 1ji4 h GLU 46 CO 0.07 0.87 -0.14 0.74 -1.18 0.00 0.00 179.01 179.36 1ji4 h PHE 47 N 0.48 0.33 -0.67 0.92 0.04 -1.18 0.03 116.94 116.89 1ji4 h PHE 47 Ca 0.09 -0.04 -0.07 0.00 2.80 0.00 0.00 57.97 60.74 1ji4 h PHE 47 Cb 0.63 -0.09 -0.03 0.00 2.20 0.00 0.00 35.95 38.66 1ji4 h PHE 47 CO 0.05 0.45 0.13 0.00 -0.60 0.00 0.00 178.31 178.34 1ji4 h ALA 48 N 1.57 0.96 -0.30 2.45 0.00 -1.14 0.12 119.26 122.93 1ji4 h ALA 48 Ca 0.06 -0.26 -0.13 0.00 0.00 0.00 0.00 54.91 54.58 1ji4 h ALA 48 Cb 0.43 -0.26 -0.00 0.00 0.00 0.00 0.00 17.79 17.96 1ji4 h ALA 48 CO 0.03 0.66 -0.32 -0.44 0.00 0.00 0.00 179.25 179.17 1ji4 h ASP 49 N 1.02 0.80 -0.63 0.00 3.32 -0.95 -2.52 116.42 117.47 1ji4 h ASP 49 Ca 0.21 -0.48 -0.02 0.00 0.02 0.00 0.00 57.03 56.76 1ji4 h ASP 49 Cb 0.40 -0.23 -0.03 0.00 0.22 0.00 0.00 39.33 39.70 1ji4 h ASP 49 CO 0.01 1.12 0.31 -0.03 -1.72 0.00 0.00 179.24 178.92 1ji4 h MET 50 N 0.51 0.91 -0.54 3.56 4.05 -0.80 -0.14 114.93 122.47 1ji4 h MET 50 Ca 0.05 -0.13 0.06 0.00 -0.28 0.00 0.00 59.70 59.40 1ji4 h MET 50 Cb 0.90 -0.16 -0.06 0.00 -0.80 0.00 0.00 31.60 31.48 1ji4 h MET 50 CO 0.08 0.72 0.24 0.35 0.23 0.00 0.00 176.91 178.53 1ji4 h PHE 51 N 0.87 0.43 -0.28 1.39 3.57 -0.69 0.03 116.94 122.26 1ji4 h PHE 51 Ca 0.22 0.02 -0.17 0.00 3.53 0.00 0.00 57.97 61.57 1ji4 h PHE 51 Cb 0.11 -0.11 0.00 0.00 2.79 0.00 0.00 35.95 38.74 1ji4 h PHE 51 CO 0.00 0.17 -0.51 0.22 -2.23 0.00 0.00 178.31 175.97 1ji4 h ASP 52 N 0.45 0.92 -0.38 0.41 3.58 -1.02 -2.74 116.42 117.65 1ji4 h ASP 52 Ca 0.26 -0.53 -0.05 0.00 0.42 0.00 0.00 57.03 57.12 1ji4 h ASP 52 Cb 0.23 -0.26 -0.01 0.00 1.72 0.00 0.00 39.33 41.00 1ji4 h ASP 52 CO -0.22 1.28 0.04 0.44 -2.88 0.00 0.00 179.24 177.90 1ji4 h ASP 53 N 0.60 0.63 -0.13 2.28 3.32 -0.71 -1.70 116.42 120.70 1ji4 h ASP 53 Ca 0.01 -0.28 0.02 0.00 0.02 0.00 0.00 57.03 56.80 1ji4 h ASP 53 Cb 1.11 -0.17 -0.02 0.00 0.22 0.00 0.00 39.33 40.48 1ji4 h ASP 53 CO 0.11 0.75 0.02 -0.07 -1.72 0.00 0.00 179.24 178.33 1ji4 h LEU 54 N 0.48 -0.01 -0.69 1.55 3.38 -1.05 -0.27 115.31 118.70 1ji4 h LEU 54 Ca 0.11 0.02 0.01 0.00 0.09 0.00 0.00 57.88 58.11 1ji4 h LEU 54 Cb 0.41 0.03 -0.04 0.00 0.09 0.00 0.00 40.66 41.15 1ji4 h LEU 54 CO 0.01 0.01 0.45 0.00 0.09 0.00 0.00 178.44 179.01 1ji4 h ALA 55 N 1.10 0.88 0.00 1.53 0.00 -1.41 -1.46 119.26 119.89 1ji4 h ALA 55 Ca 0.06 -0.04 -0.11 0.00 0.00 0.00 0.00 54.91 54.81 1ji4 h ALA 55 Cb 0.06 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.56 1ji4 h ALA 55 CO -0.08 0.29 -0.52 0.93 0.00 0.00 0.00 179.25 179.86 1ji4 h GLU 56 N 0.92 0.00 -0.38 0.00 5.08 -1.10 -2.31 114.58 116.79 1ji4 h GLU 56 Ca 0.26 0.00 -0.14 0.00 -1.00 0.00 0.00 59.36 58.48 1ji4 h GLU 56 Cb -0.09 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.15 1ji4 h GLU 56 CO -0.06 0.52 -0.30 -0.09 -1.00 0.00 0.00 179.01 178.08 1ji4 h ARG 57 N 0.00 0.84 -0.62 2.33 9.65 -0.52 -1.30 114.38 124.75 1ji4 h ARG 57 Ca -0.01 -0.39 -0.02 0.00 -1.10 0.00 0.00 59.98 58.47 1ji4 h ARG 57 Cb 1.00 -0.01 -0.03 0.00 -1.39 0.00 0.00 29.97 29.54 1ji4 h ARG 57 CO 0.07 1.02 0.31 0.82 2.80 0.00 0.00 179.97 184.99 1ji4 h ILE 58 N 0.71 1.21 -0.16 1.20 2.04 -0.95 -0.39 117.51 121.17 1ji4 h ILE 58 Ca 0.08 -0.59 -0.15 0.00 1.00 0.00 0.00 64.86 65.20 1ji4 h ILE 58 Cb 0.85 0.46 -0.01 0.00 -0.74 0.00 0.00 36.82 37.38 1ji4 h ILE 58 CO 0.07 0.24 -0.52 -0.37 0.00 0.00 0.00 178.15 177.58 1ji4 h VAL 59 N 0.85 1.33 -0.10 1.67 -1.51 -1.29 -0.79 116.25 116.41 1ji4 h VAL 59 Ca 0.21 -1.76 -0.04 0.00 -1.23 0.00 0.00 66.70 63.89 1ji4 h VAL 59 Cb 0.11 1.77 -0.01 0.00 -2.13 0.00 0.00 31.29 31.02 1ji4 h VAL 59 CO -0.03 0.54 -0.10 1.56 -1.23 0.00 0.00 177.57 178.31 1ji4 h GLN 60 N 0.36 0.15 0.00 5.19 4.20 -0.86 -0.02 115.11 124.12 1ji4 h GLN 60 Ca 0.01 -0.03 0.00 0.00 0.06 0.00 0.00 58.65 58.70 1ji4 h GLN 60 Cb 1.03 -0.02 0.00 0.00 0.30 0.00 0.00 27.48 28.78 1ji4 h GLN 60 CO 0.09 0.26 0.00 1.28 -0.67 0.00 0.00 178.83 179.79 1ji4 n LEU 61 N -4.34 0.00 0.00 1.46 4.32 -0.19 -4.90 117.00 113.36 1ji4 n LEU 61 Ca -0.01 0.12 0.00 0.00 -0.02 0.00 0.00 56.01 56.10 1ji4 n LEU 61 Cb 0.22 -0.12 0.00 0.00 -1.62 0.00 0.00 43.42 41.90 1ji4 n LEU 61 CO 0.37 -0.00 0.00 0.61 -1.22 0.00 0.00 177.39 177.15 1ji4 n GLY 62 N 1.11 0.55 3.75 -0.72 0.00 -0.02 -5.06 105.19 104.80 1ji4 n GLY 62 Ca 0.20 -0.76 -0.33 0.00 0.00 0.00 0.00 46.02 45.13 1ji4 n GLY 62 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1ji4 s HIS 63 N -2.00 1.79 -0.22 1.61 3.76 -0.35 -5.01 115.29 114.87 1ji4 s HIS 63 Ca 0.00 -1.02 -0.11 0.00 -0.15 0.00 0.00 55.06 53.78 1ji4 s HIS 63 Cb 0.00 -1.55 -0.05 0.00 1.11 0.00 0.00 32.58 32.09 1ji4 s HIS 63 CO 0.00 0.15 0.18 -1.01 -0.85 0.00 0.00 174.74 173.21 1ji4 s HIS 64 N -2.92 3.35 0.68 1.40 3.76 -1.26 -3.76 115.29 116.54 1ji4 s HIS 64 Ca 0.04 0.30 -0.09 0.00 -0.15 0.00 0.00 55.06 55.16 1ji4 s HIS 64 Cb 0.01 -2.26 0.03 0.00 1.11 0.00 0.00 32.58 31.47 1ji4 s HIS 64 CO 0.03 0.13 1.03 -1.25 -0.85 0.00 0.00 174.74 173.82 1ji4 s PRO 65 N 0.86 2.62 0.30 8.40 0.04 -1.26 -4.98 135.00 140.98 1ji4 s PRO 65 Ca 0.09 0.12 -0.29 0.00 0.04 0.00 0.00 61.00 60.96 1ji4 s PRO 65 Cb -0.13 -2.12 -0.10 0.00 0.04 0.00 0.00 34.50 32.19 1ji4 s PRO 65 CO 0.03 -1.04 1.33 -0.51 0.04 0.00 0.00 177.00 176.85 1ji4 s LEU 66 N -5.25 4.42 0.00 -3.56 1.43 -1.26 -4.91 118.68 109.55 1ji4 s LEU 66 Ca 0.58 2.65 0.00 0.00 -1.03 0.00 0.00 54.13 56.33 1ji4 s LEU 66 Cb -0.11 -3.64 0.00 0.00 0.03 0.00 0.00 46.19 42.47 1ji4 s LEU 66 CO 0.48 -0.57 0.70 1.33 0.23 0.00 0.00 176.35 178.52 1ji4 n VAL 67 N 1.31 0.48 -3.99 -1.59 0.24 -1.26 -5.05 118.33 108.47 1ji4 n VAL 67 Ca 0.02 -0.65 -0.09 0.00 -2.04 0.00 0.00 64.34 61.58 1ji4 n VAL 67 Cb 0.42 0.83 -0.11 0.00 -1.47 0.00 0.00 33.84 33.51 1ji4 n VAL 67 CO 0.00 0.00 0.00 0.42 -2.14 0.00 0.00 176.83 175.11 1ji4 s THR 68 N -0.48 0.12 0.41 3.34 -4.23 -1.26 -5.02 115.64 108.52 1ji4 s THR 68 Ca 0.00 -1.00 0.10 0.00 -1.18 0.00 0.00 61.69 59.61 1ji4 s THR 68 Cb 0.00 -0.42 0.18 0.00 1.34 0.00 0.00 72.50 73.60 1ji4 s THR 68 CO 0.00 -0.55 1.96 -0.07 -0.54 0.00 0.00 174.62 175.42 1ji4 h LEU 69 N 4.45 0.20 -0.40 4.79 4.07 -1.99 -2.39 115.31 124.03 1ji4 h LEU 69 Ca -0.32 -0.03 -0.01 0.00 0.08 0.00 0.00 57.88 57.60 1ji4 h LEU 69 Cb 1.20 -0.05 -0.02 0.00 1.08 0.00 0.00 40.66 42.87 1ji4 h LEU 69 CO 0.44 0.32 0.22 -1.28 -1.08 0.00 0.00 178.44 177.06 1ji4 h SER 70 N 0.21 0.51 -0.42 -0.43 0.87 -2.00 -1.20 113.55 111.09 1ji4 h SER 70 Ca 0.05 -0.10 -0.08 0.00 -1.23 0.00 0.00 61.79 60.43 1ji4 h SER 70 Cb 0.29 -0.13 -0.02 0.00 -0.44 0.00 0.00 62.40 62.10 1ji4 h SER 70 CO 0.01 0.46 -0.02 -0.33 -0.53 0.00 0.00 176.83 176.43 1ji4 h GLU 71 N 0.52 0.83 0.22 2.24 5.08 -1.90 -2.83 114.58 118.73 1ji4 h GLU 71 Ca 0.14 -0.24 -0.01 0.00 -1.00 0.00 0.00 59.36 58.26 1ji4 h GLU 71 Cb 0.07 -0.09 0.00 0.00 0.50 0.00 0.00 28.75 29.23 1ji4 h GLU 71 CO -0.02 0.84 -0.10 0.00 -1.00 0.00 0.00 179.01 178.73 1ji4 h ALA 72 N 1.21 -0.29 0.00 3.43 0.00 -0.93 -1.33 119.26 121.35 1ji4 h ALA 72 Ca 0.14 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.99 1ji4 h ALA 72 Cb 0.49 0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.39 1ji4 h ALA 72 CO 0.02 -0.66 0.00 0.44 0.00 0.00 0.00 179.25 179.05 1ji4 n ILE 73 N -5.21 0.83 0.04 0.00 -5.35 -0.50 -1.29 119.36 107.87 1ji4 n ILE 73 Ca -0.09 0.20 -0.07 0.00 -0.27 0.00 0.00 62.75 62.52 1ji4 n ILE 73 Cb 0.14 -0.95 -0.12 0.00 -1.74 0.00 0.00 39.64 36.96 1ji4 n ILE 73 CO 0.00 0.00 0.00 0.50 -1.76 0.00 0.00 176.55 175.29 1ji4 h LYS 74 N 0.00 0.00 0.00 6.28 3.64 -1.14 -3.36 116.57 121.99 1ji4 h LYS 74 Ca 0.00 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 1ji4 h LYS 74 Cb 0.32 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.14 1ji4 h LYS 74 CO 0.00 0.85 -1.58 1.28 -2.27 0.00 0.00 179.45 177.74 1ji4 n LEU 75 N -3.27 0.36 -4.69 5.20 4.32 -0.56 -5.01 117.00 113.34 1ji4 n LEU 75 Ca -0.04 -0.06 -0.32 0.00 -0.02 0.00 0.00 56.01 55.56 1ji4 n LEU 75 Cb 0.96 -0.02 0.15 0.00 -1.62 0.00 0.00 43.42 42.88 1ji4 n LEU 75 CO 0.46 0.03 0.73 0.42 -1.22 0.00 0.00 177.39 177.81 1ji4 s THR 76 N -3.36 2.06 -0.15 -5.08 -4.23 -0.41 -4.85 115.64 99.62 1ji4 s THR 76 Ca -0.03 0.02 0.01 0.00 -1.18 0.00 0.00 61.69 60.52 1ji4 s THR 76 Cb 0.14 -2.24 0.02 0.00 1.34 0.00 0.00 72.50 71.76 1ji4 s THR 76 CO 0.88 -0.02 0.72 0.54 -0.54 0.00 0.00 174.62 176.20 1ji4 n ARG 77 N -3.75 0.60 -3.71 3.99 5.12 -1.26 -4.98 116.66 112.67 1ji4 n ARG 77 Ca 0.13 -0.95 -0.35 0.00 -1.93 0.00 0.00 57.85 54.75 1ji4 n ARG 77 Cb 0.51 -1.03 -0.08 0.00 -1.16 0.00 0.00 32.46 30.70 1ji4 n ARG 77 CO 0.00 0.00 0.00 0.08 -1.93 0.00 0.00 177.63 175.78 1ji4 s VAL 78 N -0.44 5.39 0.14 1.55 1.01 -1.26 -5.08 120.40 121.71 1ji4 s VAL 78 Ca 0.02 0.20 -0.28 0.00 0.00 0.00 0.00 61.98 61.91 1ji4 s VAL 78 Cb 0.01 -3.48 -0.07 0.00 0.00 0.00 0.00 36.38 32.84 1ji4 s VAL 78 CO 0.02 0.41 0.90 -0.75 0.00 0.00 0.00 175.10 175.68 1ji4 s LYS 79 N 0.56 4.68 0.30 2.72 2.36 -1.26 -5.03 119.74 124.08 1ji4 s LYS 79 Ca 0.08 1.35 -0.27 0.00 -2.55 0.00 0.00 55.97 54.58 1ji4 s LYS 79 Cb -0.12 -3.33 -0.10 0.00 -1.05 0.00 0.00 37.83 33.23 1ji4 s LYS 79 CO -0.00 0.35 0.97 -2.00 1.55 0.00 0.00 175.35 176.22 1ji4 s GLU 80 N -0.46 4.63 -0.32 4.03 2.12 -1.26 -5.03 118.70 122.40 1ji4 s GLU 80 Ca 0.42 1.43 -0.16 0.00 0.36 0.00 0.00 54.97 57.02 1ji4 s GLU 80 Cb -0.23 -2.94 -0.02 0.00 0.26 0.00 0.00 34.13 31.20 1ji4 s GLU 80 CO 0.29 0.30 0.43 -1.21 -0.54 0.00 0.00 175.26 174.53 1ji4 s GLU 81 N -1.80 3.72 0.09 4.30 0.41 -1.26 -4.95 118.70 119.21 1ji4 s GLU 81 Ca 0.48 -0.17 0.24 0.00 -0.41 0.00 0.00 54.97 55.11 1ji4 s GLU 81 Cb -0.22 -3.76 0.27 0.00 -1.78 0.00 0.00 34.13 28.64 1ji4 s GLU 81 CO 0.28 -0.50 1.25 0.25 -0.49 0.00 0.00 175.26 176.04 1ji4 n THR 82 N 5.28 0.28 -1.78 3.63 -2.24 -1.26 -4.93 114.28 113.27 1ji4 n THR 82 Ca -0.07 -0.25 -0.33 0.00 -2.27 0.00 0.00 64.05 61.13 1ji4 n THR 82 Cb 0.49 -0.01 0.05 0.00 -2.10 0.00 0.00 70.33 68.76 1ji4 n THR 82 CO 0.00 0.00 0.00 -0.54 -0.57 0.00 0.00 175.07 173.96 1ji4 s LYS 83 N -3.17 2.80 -0.13 -0.78 1.02 -1.26 -4.99 119.74 113.24 1ji4 s LYS 83 Ca 0.06 1.43 0.15 0.00 0.02 0.00 0.00 55.97 57.62 1ji4 s LYS 83 Cb 0.14 -1.95 0.33 0.00 -0.52 0.00 0.00 37.83 35.83 1ji4 s LYS 83 CO 0.74 -1.25 1.16 0.25 -0.92 0.00 0.00 175.35 175.33 1ji4 n THR 84 N -2.35 1.53 -3.64 2.17 -2.24 -1.26 -5.00 114.28 103.49 1ji4 n THR 84 Ca 0.11 -2.22 -0.06 0.00 -2.27 0.00 0.00 64.05 59.61 1ji4 n THR 84 Cb 0.52 0.02 -0.07 0.00 -2.10 0.00 0.00 70.33 68.70 1ji4 n THR 84 CO 0.00 0.00 0.00 -0.55 -0.57 0.00 0.00 175.07 173.95 1ji4 s SER 85 N -2.68 -0.93 0.13 3.42 0.15 -1.26 -4.79 113.70 107.74 1ji4 s SER 85 Ca 0.31 1.47 -0.08 0.00 0.70 0.00 0.00 55.95 58.36 1ji4 s SER 85 Cb 0.30 1.43 -0.01 0.00 -1.71 0.00 0.00 66.02 66.02 1ji4 s SER 85 CO -0.04 -0.23 0.21 -0.36 1.20 0.00 0.00 173.24 174.02 1ji4 s PHE 86 N 1.69 0.38 0.05 3.44 0.40 -0.88 -5.04 117.98 118.02 1ji4 s PHE 86 Ca -0.10 -0.77 0.08 0.00 -0.60 0.00 0.00 56.93 55.54 1ji4 s PHE 86 Cb -0.05 -0.12 -0.03 0.00 0.51 0.00 0.00 43.02 43.32 1ji4 s PHE 86 CO -0.20 -0.63 -0.19 -1.01 0.70 0.00 0.00 175.22 173.90 1ji4 s HIS 87 N -3.94 2.53 0.06 0.36 3.76 -1.26 -0.42 115.29 116.38 1ji4 s HIS 87 Ca 0.14 -0.27 -0.12 0.00 -0.15 0.00 0.00 55.06 54.65 1ji4 s HIS 87 Cb 0.04 -1.44 -0.03 0.00 1.11 0.00 0.00 32.58 32.27 1ji4 s HIS 87 CO -0.04 0.26 0.61 0.45 -0.85 0.00 0.00 174.74 175.17 1ji4 n SER 88 N 1.46 -0.42 -0.19 1.40 2.88 -1.26 -1.34 113.62 116.16 1ji4 n SER 88 Ca -0.16 0.70 -0.01 0.00 -1.33 0.00 0.00 58.87 58.08 1ji4 n SER 88 Cb 0.52 -0.09 0.07 0.00 -0.75 0.00 0.00 64.21 63.96 1ji4 n SER 88 CO 0.00 0.00 0.00 0.50 -1.23 0.00 0.00 175.04 174.31 1ji4 h LYS 89 N 0.00 0.05 -0.35 -1.46 3.64 -1.96 -1.63 116.57 114.86 1ji4 h LYS 89 Ca 0.06 -0.00 -0.09 0.00 -1.27 0.00 0.00 60.65 59.35 1ji4 h LYS 89 Cb 0.16 -0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 31.95 1ji4 h LYS 89 CO -0.37 0.03 -0.14 -0.44 -2.27 0.00 0.00 179.45 176.27 1ji4 h ASP 90 N 0.05 0.61 -0.22 4.20 3.32 -1.63 -2.01 116.42 120.75 1ji4 h ASP 90 Ca 0.29 -0.18 -0.01 0.00 0.02 0.00 0.00 57.03 57.16 1ji4 h ASP 90 Cb 0.46 -0.16 -0.01 0.00 0.22 0.00 0.00 39.33 39.84 1ji4 h ASP 90 CO -0.56 0.77 0.09 0.40 -1.72 0.00 0.00 179.24 178.23 1ji4 h ILE 91 N 0.57 1.15 0.00 0.35 2.04 -1.16 -2.29 117.51 118.17 1ji4 h ILE 91 Ca 0.10 -0.46 -0.10 0.00 1.00 0.00 0.00 64.86 65.41 1ji4 h ILE 91 Cb 0.56 1.05 -0.01 0.00 -0.74 0.00 0.00 36.82 37.68 1ji4 h ILE 91 CO 0.04 0.15 -0.45 -0.26 0.00 0.00 0.00 178.15 177.62 1ji4 h PHE 92 N 0.21 0.00 -0.23 1.37 0.05 -1.20 -1.46 116.94 115.68 1ji4 h PHE 92 Ca 0.07 0.00 -0.07 0.00 3.82 0.00 0.00 57.97 61.80 1ji4 h PHE 92 Cb 0.15 0.00 -0.01 0.00 2.00 0.00 0.00 35.95 38.10 1ji4 h PHE 92 CO -0.02 0.45 -0.12 0.87 -0.18 0.00 0.00 178.31 179.32 1ji4 h LYS 93 N 0.00 0.49 -0.23 1.51 1.57 -1.24 -1.25 116.57 117.41 1ji4 h LYS 93 Ca -0.00 -0.22 -0.02 0.00 -1.87 0.00 0.00 60.65 58.54 1ji4 h LYS 93 Cb 0.88 -0.01 -0.01 0.00 0.08 0.00 0.00 32.23 33.17 1ji4 h LYS 93 CO 0.06 0.76 0.07 0.93 -0.57 0.00 0.00 179.45 180.71 1ji4 h GLU 94 N 0.20 0.35 -0.92 3.15 5.08 -1.26 -0.70 114.58 120.49 1ji4 h GLU 94 Ca 0.05 -0.07 0.03 0.00 -1.00 0.00 0.00 59.36 58.36 1ji4 h GLU 94 Cb 0.62 -0.05 -0.05 0.00 0.50 0.00 0.00 28.75 29.77 1ji4 h GLU 94 CO 0.04 0.43 0.60 0.82 -1.00 0.00 0.00 179.01 179.90 1ji4 h ILE 95 N 0.20 1.18 -0.50 3.13 2.04 -1.29 -0.57 117.51 121.71 1ji4 h ILE 95 Ca 0.07 -0.41 -0.02 0.00 1.00 0.00 0.00 64.86 65.51 1ji4 h ILE 95 Cb 0.23 -0.11 -0.02 0.00 -0.74 0.00 0.00 36.82 36.18 1ji4 h ILE 95 CO -0.00 0.22 0.24 0.25 0.00 0.00 0.00 178.15 178.86 1ji4 h LEU 96 N 1.19 0.64 -0.23 1.44 6.46 -0.96 0.39 115.31 124.24 1ji4 h LEU 96 Ca 0.35 -0.12 0.01 0.00 -0.12 0.00 0.00 57.88 58.00 1ji4 h LEU 96 Cb -0.05 -0.17 -0.02 0.00 -0.73 0.00 0.00 40.66 39.69 1ji4 h LEU 96 CO -0.10 0.59 0.12 -0.33 -0.62 0.00 0.00 178.44 178.09 1ji4 h GLU 97 N 0.66 0.24 -0.24 1.25 4.39 -0.40 -1.37 114.58 119.11 1ji4 h GLU 97 Ca 0.17 -0.01 -0.09 0.00 0.34 0.00 0.00 59.36 59.77 1ji4 h GLU 97 Cb 0.11 -0.05 -0.01 0.00 -0.10 0.00 0.00 28.75 28.69 1ji4 h GLU 97 CO -0.02 0.16 -0.22 -0.44 -1.16 0.00 0.00 179.01 177.32 1ji4 h ASP 98 N 0.25 0.43 -0.47 1.42 3.32 -0.83 -2.49 116.42 118.06 1ji4 h ASP 98 Ca 0.09 -0.13 -0.09 0.00 0.02 0.00 0.00 57.03 56.92 1ji4 h ASP 98 Cb 0.02 -0.12 -0.02 0.00 0.22 0.00 0.00 39.33 39.44 1ji4 h ASP 98 CO -0.06 0.66 -0.04 1.88 -1.72 0.00 0.00 179.24 179.96 1ji4 h TYR 99 N 0.39 0.94 -0.45 4.55 -1.99 -0.59 -1.07 116.97 118.74 1ji4 h TYR 99 Ca 0.06 -0.18 -0.04 0.00 2.00 0.00 0.00 58.73 60.57 1ji4 h TYR 99 Cb 0.61 -0.24 -0.02 0.00 2.00 0.00 0.00 36.73 39.08 1ji4 h TYR 99 CO 0.02 0.91 0.11 0.87 -0.00 0.00 0.00 178.16 180.07 1ji4 h LYS 100 N 0.70 0.67 -0.32 4.88 1.57 -1.10 -0.44 116.57 122.53 1ji4 h LYS 100 Ca 0.13 -0.12 -0.08 0.00 -1.87 0.00 0.00 60.65 58.71 1ji4 h LYS 100 Cb 0.56 -0.11 -0.01 0.00 0.08 0.00 0.00 32.23 32.75 1ji4 h LYS 100 CO 0.03 0.61 -0.10 -0.92 -0.57 0.00 0.00 179.45 178.51 1ji4 h TYR 101 N 0.66 0.72 -0.52 -1.35 3.20 -1.16 -2.73 116.97 115.78 1ji4 h TYR 101 Ca 0.15 -0.16 -0.05 0.00 3.14 0.00 0.00 58.73 61.81 1ji4 h TYR 101 Cb 0.25 -0.17 -0.02 0.00 1.54 0.00 0.00 36.73 38.32 1ji4 h TYR 101 CO 0.01 0.82 0.14 -0.07 -1.64 0.00 0.00 178.16 177.42 1ji4 h LEU 102 N 0.41 0.73 -0.73 2.82 3.38 -0.71 -2.38 115.31 118.82 1ji4 h LEU 102 Ca 0.08 -0.12 -0.02 0.00 0.09 0.00 0.00 57.88 57.91 1ji4 h LEU 102 Cb 0.60 -0.19 -0.03 0.00 0.09 0.00 0.00 40.66 41.13 1ji4 h LEU 102 CO 0.04 0.71 0.39 -0.08 0.09 0.00 0.00 178.44 179.59 1ji4 h GLU 103 N 0.76 1.03 -0.61 1.13 4.81 -0.96 -0.03 114.58 120.72 1ji4 h GLU 103 Ca 0.17 -0.13 -0.05 0.00 -0.13 0.00 0.00 59.36 59.23 1ji4 h GLU 103 Cb 0.26 -0.20 -0.03 0.00 0.63 0.00 0.00 28.75 29.42 1ji4 h GLU 103 CO -0.00 0.78 0.19 0.87 -0.73 0.00 0.00 179.01 180.11 1ji4 h LYS 104 N 1.01 0.94 -0.63 1.92 1.57 -1.17 -1.76 116.57 118.46 1ji4 h LYS 104 Ca 0.26 -0.20 -0.07 0.00 -1.87 0.00 0.00 60.65 58.76 1ji4 h LYS 104 Cb 0.06 -0.14 -0.03 0.00 0.08 0.00 0.00 32.23 32.20 1ji4 h LYS 104 CO -0.04 0.84 0.11 0.93 -0.57 0.00 0.00 179.45 180.72 1ji4 h GLU 105 N 0.87 1.02 0.00 3.15 4.39 -1.01 -1.95 114.58 121.05 1ji4 h GLU 105 Ca 0.20 -0.25 -0.06 0.00 0.34 0.00 0.00 59.36 59.58 1ji4 h GLU 105 Cb 0.29 -0.13 -0.01 0.00 -0.10 0.00 0.00 28.75 28.80 1ji4 h GLU 105 CO -0.01 0.93 -0.31 0.74 -1.16 0.00 0.00 179.01 179.21 1ji4 h PHE 106 N 0.96 0.00 -0.20 4.33 0.04 -0.83 -0.80 116.94 120.44 1ji4 h PHE 106 Ca 0.20 0.00 -0.20 0.00 2.80 0.00 0.00 57.97 60.77 1ji4 h PHE 106 Cb 0.40 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.55 1ji4 h PHE 106 CO 0.03 0.31 -0.66 0.87 -0.60 0.00 0.00 178.31 178.25 1ji4 h LYS 107 N 0.00 0.75 -0.20 1.51 1.57 -0.89 -0.93 116.57 118.38 1ji4 h LYS 107 Ca -0.00 -0.55 -0.03 0.00 -1.87 0.00 0.00 60.65 58.21 1ji4 h LYS 107 Cb 0.88 0.09 -0.01 0.00 0.08 0.00 0.00 32.23 33.27 1ji4 h LYS 107 CO 0.04 1.17 0.03 0.93 -0.57 0.00 0.00 179.45 181.04 1ji4 h GLU 108 N 0.55 0.33 -0.26 3.15 4.39 -1.11 -0.78 114.58 120.84 1ji4 h GLU 108 Ca -0.02 -0.09 0.06 0.00 0.34 0.00 0.00 59.36 59.65 1ji4 h GLU 108 Cb 1.27 -0.04 -0.07 0.00 -0.10 0.00 0.00 28.75 29.81 1ji4 h GLU 108 CO 0.14 0.50 -0.19 1.25 -1.16 0.00 0.00 179.01 179.54 1ji4 h LEU 109 N 0.12 -0.63 -0.51 1.33 6.46 -1.08 0.16 115.31 121.16 1ji4 h LEU 109 Ca 0.06 0.13 0.03 0.00 -0.12 0.00 0.00 57.88 57.98 1ji4 h LEU 109 Cb 0.33 0.32 -0.04 0.00 -0.73 0.00 0.00 40.66 40.54 1ji4 h LEU 109 CO 0.01 -0.23 0.29 -1.28 -0.62 0.00 0.00 178.44 176.60 1ji4 h SER 110 N -0.18 0.45 -0.06 1.25 0.87 -1.02 0.09 113.55 114.95 1ji4 h SER 110 Ca 0.15 0.01 -0.01 0.00 -1.23 0.00 0.00 61.79 60.71 1ji4 h SER 110 Cb 0.40 -0.08 -0.00 0.00 -0.44 0.00 0.00 62.40 62.28 1ji4 h SER 110 CO -0.37 0.32 0.01 0.78 -0.53 0.00 0.00 176.83 177.03 1ji4 h ASN 111 N 0.57 0.09 0.72 6.23 -0.26 -0.30 -2.24 115.58 120.40 1ji4 h ASN 111 Ca 0.21 -0.27 -0.14 0.00 -0.56 0.00 0.00 56.30 55.54 1ji4 h ASN 111 Cb 0.05 -0.02 -0.02 0.00 -1.06 0.00 0.00 38.32 37.27 1ji4 h ASN 111 CO -0.11 0.34 -0.68 0.71 -1.06 0.00 0.00 177.43 176.62 1ji4 h THR 112 N -0.16 1.47 -0.37 2.81 1.35 -0.64 -2.70 112.91 114.67 1ji4 h THR 112 Ca 0.02 -2.36 -0.10 0.00 -0.55 0.00 0.00 66.41 63.42 1ji4 h THR 112 Cb 0.29 2.28 -0.02 0.00 -1.73 0.00 0.00 68.15 68.98 1ji4 h THR 112 CO 0.00 0.67 -0.16 0.00 -0.25 0.00 0.00 175.52 175.78 1ji4 h ALA 113 N 1.32 1.02 -0.49 6.62 0.00 -0.98 -2.50 119.26 124.24 1ji4 h ALA 113 Ca -0.01 -0.33 -0.06 0.00 0.00 0.00 0.00 54.91 54.52 1ji4 h ALA 113 Cb 1.23 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 18.85 1ji4 h ALA 113 CO 0.09 0.59 0.08 1.49 0.00 0.00 0.00 179.25 181.50 1ji4 h GLU 114 N 0.62 0.80 -0.23 0.00 4.81 -1.22 0.11 114.58 119.46 1ji4 h GLU 114 Ca 0.10 -0.21 -0.02 0.00 -0.13 0.00 0.00 59.36 59.09 1ji4 h GLU 114 Cb 0.62 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 29.90 1ji4 h GLU 114 CO 0.04 0.81 0.04 0.87 -0.73 0.00 0.00 179.01 180.04 1ji4 h LYS 115 N 0.68 0.33 -0.00 1.92 1.57 -1.22 -1.14 116.57 118.70 1ji4 h LYS 115 Ca 0.15 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.88 1ji4 h LYS 115 Cb 0.39 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 32.64 1ji4 h LYS 115 CO 0.01 0.32 -0.08 0.39 -0.57 0.00 0.00 179.45 179.52 1ji4 n GLU 116 N -4.39 0.12 -0.87 3.15 1.02 -0.97 -4.90 120.64 113.81 1ji4 n GLU 116 Ca 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 57.16 57.12 1ji4 n GLU 116 Cb 0.17 -1.50 0.00 0.00 -0.02 0.00 0.00 31.44 30.09 1ji4 n GLU 116 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1ji4 n GLY 117 N 1.45 0.51 3.57 0.62 0.00 -0.43 -4.97 105.19 105.94 1ji4 n GLY 117 Ca 0.09 -0.48 -0.43 0.00 0.00 0.00 0.00 46.02 45.20 1ji4 n GLY 117 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1ji4 s ASP 118 N -2.43 6.84 0.19 1.61 -1.08 0.31 -4.85 116.67 117.25 1ji4 s ASP 118 Ca 0.00 -2.43 -0.13 0.00 -0.52 0.00 0.00 52.55 49.46 1ji4 s ASP 118 Cb 0.00 -2.56 0.19 0.00 -1.46 0.00 0.00 42.92 39.09 1ji4 s ASP 118 CO 0.00 -1.15 1.70 0.11 0.52 0.00 0.00 175.17 176.35 1ji4 h LYS 119 N 7.68 0.18 0.00 4.34 1.79 -1.93 -2.62 116.57 126.01 1ji4 h LYS 119 Ca 0.42 -0.01 -0.12 0.00 -2.18 0.00 0.00 60.65 58.76 1ji4 h LYS 119 Cb 0.88 -0.04 -0.02 0.00 -1.58 0.00 0.00 32.23 31.47 1ji4 h LYS 119 CO 1.44 0.12 -0.57 -0.39 -1.08 0.00 0.00 179.45 178.96 1ji4 h VAL 120 N 0.18 1.26 -0.01 0.50 -1.51 -1.97 -2.65 116.25 112.05 1ji4 h VAL 120 Ca 0.25 -2.08 -0.14 0.00 -1.23 0.00 0.00 66.70 63.50 1ji4 h VAL 120 Cb 0.35 2.17 -0.02 0.00 -2.13 0.00 0.00 31.29 31.66 1ji4 h VAL 120 CO -0.36 0.56 -0.66 0.74 -1.23 0.00 0.00 177.57 176.62 1ji4 h THR 121 N 0.00 1.46 -0.28 7.19 2.02 -1.92 -2.26 112.91 119.12 1ji4 h THR 121 Ca -0.01 -2.24 -0.03 0.00 0.77 0.00 0.00 66.41 64.90 1ji4 h THR 121 Cb 1.12 2.20 -0.01 0.00 -1.74 0.00 0.00 68.15 69.72 1ji4 h THR 121 CO 0.07 0.64 0.05 0.58 0.37 0.00 0.00 175.52 177.24 1ji4 h VAL 122 N 0.04 1.23 -0.09 3.16 2.07 -1.27 -0.28 116.25 121.11 1ji4 h VAL 122 Ca -0.01 -0.78 -0.10 0.00 0.82 0.00 0.00 66.70 66.63 1ji4 h VAL 122 Cb 1.18 1.21 -0.01 0.00 -1.52 0.00 0.00 31.29 32.14 1ji4 h VAL 122 CO 0.09 0.25 -0.40 0.71 0.02 0.00 0.00 177.57 178.24 1ji4 h THR 123 N 0.28 1.30 -0.20 2.57 1.35 -1.41 -0.40 112.91 116.41 1ji4 h THR 123 Ca 0.09 -1.48 -0.02 0.00 -0.55 0.00 0.00 66.41 64.45 1ji4 h THR 123 Cb 0.33 1.69 -0.01 0.00 -1.73 0.00 0.00 68.15 68.43 1ji4 h THR 123 CO 0.01 0.44 0.05 0.22 -0.25 0.00 0.00 175.52 175.99 1ji4 h TYR 124 N 0.16 0.32 -0.54 4.73 3.20 -1.17 -1.55 116.97 122.13 1ji4 h TYR 124 Ca 0.01 -0.04 0.01 0.00 3.14 0.00 0.00 58.73 61.86 1ji4 h TYR 124 Cb 0.78 -0.09 -0.03 0.00 1.54 0.00 0.00 36.73 38.93 1ji4 h TYR 124 CO 0.01 0.42 0.35 0.00 -1.64 0.00 0.00 178.16 177.30 1ji4 h ALA 125 N 0.87 0.68 -0.13 1.82 0.00 -0.69 -2.27 119.26 119.55 1ji4 h ALA 125 Ca 0.06 -0.03 -0.06 0.00 0.00 0.00 0.00 54.91 54.88 1ji4 h ALA 125 Cb 0.25 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 1ji4 h ALA 125 CO -0.00 0.11 -0.20 -0.44 0.00 0.00 0.00 179.25 178.72 1ji4 h ASP 126 N 0.71 0.21 -0.29 0.00 5.19 -0.95 -1.24 116.42 120.05 1ji4 h ASP 126 Ca 0.20 -0.05 -0.18 0.00 -0.62 0.00 0.00 57.03 56.38 1ji4 h ASP 126 Cb -0.07 -0.05 -0.00 0.00 0.18 0.00 0.00 39.33 39.39 1ji4 h ASP 126 CO -0.05 0.42 -0.51 0.44 -3.12 0.00 0.00 179.24 176.42 1ji4 h ASP 127 N 0.20 0.96 -0.12 6.45 3.32 -0.89 -2.19 116.42 124.15 1ji4 h ASP 127 Ca 0.04 -0.50 -0.11 0.00 0.02 0.00 0.00 57.03 56.48 1ji4 h ASP 127 Cb 0.47 -0.27 -0.01 0.00 0.22 0.00 0.00 39.33 39.73 1ji4 h ASP 127 CO 0.03 1.29 -0.28 1.56 -1.72 0.00 0.00 179.24 180.12 1ji4 h GLN 128 N 0.68 0.59 -0.70 3.56 1.08 -1.15 -2.66 115.11 116.51 1ji4 h GLN 128 Ca 0.03 -0.25 0.02 0.00 -1.45 0.00 0.00 58.65 56.99 1ji4 h GLN 128 Cb 1.11 -0.02 -0.04 0.00 -0.05 0.00 0.00 27.48 28.48 1ji4 h GLN 128 CO 0.11 0.81 0.46 -0.07 -0.95 0.00 0.00 178.83 179.20 1ji4 h LEU 129 N 0.51 0.78 -0.36 1.46 4.07 -1.09 -0.28 115.31 120.40 1ji4 h LEU 129 Ca 0.07 -0.01 0.00 0.00 0.08 0.00 0.00 57.88 58.02 1ji4 h LEU 129 Cb 0.75 -0.19 -0.02 0.00 1.08 0.00 0.00 40.66 42.29 1ji4 h LEU 129 CO 0.06 0.55 0.24 0.00 -1.08 0.00 0.00 178.44 178.21 1ji4 h ALA 130 N 1.27 0.45 -0.49 1.53 0.00 -1.09 0.34 119.26 121.28 1ji4 h ALA 130 Ca 0.27 -0.02 -0.07 0.00 0.00 0.00 0.00 54.91 55.08 1ji4 h ALA 130 Cb -0.06 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 1ji4 h ALA 130 CO -0.07 -0.09 0.01 0.87 0.00 0.00 0.00 179.25 179.97 1ji4 h LYS 131 N 0.48 0.85 -0.51 0.00 1.57 -1.15 -2.56 116.57 115.26 1ji4 h LYS 131 Ca 0.13 -0.27 -0.04 0.00 -1.87 0.00 0.00 60.65 58.61 1ji4 h LYS 131 Cb -0.05 -0.08 -0.02 0.00 0.08 0.00 0.00 32.23 32.16 1ji4 h LYS 131 CO -0.03 0.89 0.17 -0.07 -0.57 0.00 0.00 179.45 179.84 1ji4 h LEU 132 N 0.71 0.73 -1.19 2.94 3.38 -0.82 -2.24 115.31 118.83 1ji4 h LEU 132 Ca 0.14 -0.20 -0.08 0.00 0.09 0.00 0.00 57.88 57.83 1ji4 h LEU 132 Cb 0.50 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 41.04 1ji4 h LEU 132 CO 0.02 0.74 -0.33 1.56 0.09 0.00 0.00 178.44 180.52 1ji4 h GLN 133 N 0.69 0.13 -0.19 1.13 4.20 -0.86 0.37 115.11 120.58 1ji4 h GLN 133 Ca 0.17 -0.05 -0.16 0.00 0.06 0.00 0.00 58.65 58.67 1ji4 h GLN 133 Cb 0.25 -0.01 0.00 0.00 0.30 0.00 0.00 27.48 28.03 1ji4 h GLN 133 CO -0.01 0.45 -0.51 -0.22 -0.67 0.00 0.00 178.83 177.87 1ji4 h LYS 134 N 0.12 0.68 -0.35 1.46 3.64 -1.30 -2.72 116.57 118.09 1ji4 h LYS 134 Ca 0.02 -0.48 -0.12 0.00 -1.27 0.00 0.00 60.65 58.79 1ji4 h LYS 134 Cb 0.64 0.08 -0.01 0.00 -0.41 0.00 0.00 32.23 32.52 1ji4 h LYS 134 CO 0.05 1.10 -0.28 0.77 -2.27 0.00 0.00 179.45 178.82 1ji4 h SER 135 N 0.37 0.75 -0.81 4.20 0.02 -1.16 -2.32 113.55 114.61 1ji4 h SER 135 Ca -0.01 -0.29 -0.02 0.00 -0.84 0.00 0.00 61.79 60.63 1ji4 h SER 135 Cb 1.13 -0.21 -0.04 0.00 0.14 0.00 0.00 62.40 63.43 1ji4 h SER 135 CO 0.11 0.99 0.43 0.40 -1.14 0.00 0.00 176.83 177.62 1ji4 h ILE 136 N 0.63 1.24 0.26 3.27 2.04 -0.94 0.20 117.51 124.22 1ji4 h ILE 136 Ca 0.08 -0.63 -0.01 0.00 1.00 0.00 0.00 64.86 65.30 1ji4 h ILE 136 Cb 0.79 0.18 0.00 0.00 -0.74 0.00 0.00 36.82 37.05 1ji4 h ILE 136 CO 0.07 0.28 -0.14 -0.25 0.00 0.00 0.00 178.15 178.10 1ji4 h TRP 137 N 1.12 -0.36 -0.99 1.37 7.01 -1.26 -0.54 115.95 122.31 1ji4 h TRP 137 Ca 0.28 -0.01 0.01 0.00 2.11 0.00 0.00 58.89 61.29 1ji4 h TRP 137 Cb 0.06 0.12 -0.05 0.00 -2.10 0.00 0.00 29.16 27.19 1ji4 h TRP 137 CO 0.01 -0.22 0.65 0.52 -2.79 0.00 0.00 178.44 176.61 1ji4 h MET 138 N -0.37 1.29 -0.31 2.65 2.86 -0.98 0.65 114.93 120.70 1ji4 h MET 138 Ca -0.03 -0.08 -0.01 0.00 -2.06 0.00 0.00 59.70 57.52 1ji4 h MET 138 Cb 0.30 -0.29 -0.01 0.00 0.06 0.00 0.00 31.60 31.65 1ji4 h MET 138 CO 0.05 0.85 0.14 -0.07 1.06 0.00 0.00 176.91 178.94 1ji4 h LEU 139 N 1.33 0.42 -0.74 1.22 -0.00 -0.40 -1.22 115.31 115.92 1ji4 h LEU 139 Ca 0.37 -0.14 -0.08 0.00 -0.00 0.00 0.00 57.88 58.02 1ji4 h LEU 139 Cb -0.13 -0.11 -0.02 0.00 -0.00 0.00 0.00 40.66 40.39 1ji4 h LEU 139 CO -0.08 0.45 0.06 1.56 -0.00 0.00 0.00 178.44 180.43 1ji4 h GLN 140 N 0.36 1.03 -0.76 1.13 4.20 -0.58 -1.89 115.11 118.60 1ji4 h GLN 140 Ca 0.11 -0.28 -0.05 0.00 0.06 0.00 0.00 58.65 58.48 1ji4 h GLN 140 Cb 0.15 -0.12 -0.03 0.00 0.30 0.00 0.00 27.48 27.78 1ji4 h GLN 140 CO -0.01 0.97 0.26 0.00 -0.67 0.00 0.00 178.83 179.38 1ji4 h ALA 141 N 1.10 0.99 -0.71 3.87 0.00 -0.72 -2.54 119.26 121.25 1ji4 h ALA 141 Ca 0.19 -0.22 -0.03 0.00 0.00 0.00 0.00 54.91 54.85 1ji4 h ALA 141 Cb 0.46 -0.29 -0.03 0.00 0.00 0.00 0.00 17.79 17.93 1ji4 h ALA 141 CO 0.02 0.65 0.31 1.25 0.00 0.00 0.00 179.25 181.48 1ji4 h HIS 142 N 1.12 1.03 -0.13 0.00 -0.00 -0.88 -2.41 115.15 113.88 1ji4 h HIS 142 Ca 0.25 -0.05 0.00 0.00 -0.00 0.00 0.00 60.37 60.56 1ji4 h HIS 142 Cb 0.28 -0.32 0.00 0.00 -0.00 0.00 0.00 27.41 27.37 1ji4 h HIS 142 CO 0.02 0.77 0.00 1.28 -0.00 0.00 0.00 177.93 180.00 1ji4 n LEU 143 N -4.31 1.02 -0.95 0.26 4.77 -0.74 -5.10 117.00 111.94 1ji4 n LEU 143 Ca 0.07 -0.45 0.12 0.00 -0.03 0.00 0.00 56.01 55.71 1ji4 n LEU 143 Cb 0.16 -0.08 0.10 0.00 -2.33 0.00 0.00 43.42 41.26 1ji4 n LEU 143 CO 0.39 0.22 0.63 0.00 -1.33 0.00 0.00 177.39 177.30