#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ji7 s ILE 16 N 0.00 4.07 -0.20 -1.33 1.01 -1.26 -5.08 121.20 118.42 1ji7 s ILE 16 Ca 0.00 -0.51 -0.01 0.00 0.00 0.00 0.00 60.65 60.13 1ji7 s ILE 16 Cb 0.00 -3.02 0.05 0.00 0.01 0.00 0.00 42.46 39.50 1ji7 s ILE 16 CO 0.00 0.18 -0.03 -0.60 0.00 0.00 0.00 174.94 174.48 1ji7 s ARG 17 N 1.54 1.34 0.63 2.79 3.52 -1.26 -5.12 118.95 122.40 1ji7 s ARG 17 Ca 0.04 -0.67 -0.13 0.00 -0.13 0.00 0.00 55.73 54.84 1ji7 s ARG 17 Cb -0.16 -2.25 -0.02 0.00 -1.56 0.00 0.00 34.95 30.96 1ji7 s ARG 17 CO 0.03 -0.54 1.05 -0.51 -0.81 0.00 0.00 175.30 174.52 1ji7 s LEU 18 N 1.59 3.32 0.70 -0.88 1.43 -1.26 -5.02 118.68 118.56 1ji7 s LEU 18 Ca -0.02 1.66 -0.13 0.00 -1.03 0.00 0.00 54.13 54.61 1ji7 s LEU 18 Cb -0.17 -4.51 0.02 0.00 0.03 0.00 0.00 46.19 41.57 1ji7 s LEU 18 CO -0.07 -1.20 1.11 -2.16 0.23 0.00 0.00 176.35 174.26 1ji7 s PRO 19 N -4.62 2.55 0.26 1.29 0.04 -1.26 -4.70 135.00 128.55 1ji7 s PRO 19 Ca 0.60 1.35 -0.04 0.00 0.04 0.00 0.00 61.00 62.94 1ji7 s PRO 19 Cb -0.14 -1.92 0.51 0.00 0.04 0.00 0.00 34.50 32.99 1ji7 s PRO 19 CO 0.46 -1.44 1.65 0.00 0.04 0.00 0.00 177.00 177.71 1ji7 h ALA 20 N -0.40 0.94 0.00 8.56 0.00 -1.99 0.80 119.26 127.17 1ji7 h ALA 20 Ca -0.46 0.22 0.00 0.00 0.00 0.00 0.00 54.91 54.67 1ji7 h ALA 20 Cb 1.24 0.35 0.00 0.00 0.00 0.00 0.00 17.79 19.39 1ji7 h ALA 20 CO 0.53 -0.42 0.00 1.12 0.00 0.00 0.00 179.25 180.48 1ji7 h HIS 21 N 0.17 0.00 -0.02 0.00 2.07 -2.02 -2.41 115.15 112.94 1ji7 h HIS 21 Ca 0.45 0.00 0.00 0.00 -2.85 0.00 0.00 60.37 57.97 1ji7 h HIS 21 Cb 0.82 0.00 0.00 0.00 2.57 0.00 0.00 27.41 30.80 1ji7 h HIS 21 CO -0.35 0.00 -0.07 1.28 -3.07 0.00 0.00 177.93 175.72 1ji7 n LEU 22 N -2.43 2.24 0.00 6.12 4.77 0.23 -4.43 117.00 123.50 1ji7 n LEU 22 Ca 0.00 -0.95 0.06 0.00 -0.03 0.00 0.00 56.01 55.09 1ji7 n LEU 22 Cb 0.16 0.00 0.37 0.00 -2.33 0.00 0.00 43.42 41.62 1ji7 n LEU 22 CO 0.17 0.40 0.70 0.54 -1.33 0.00 0.00 177.39 177.87 1ji7 n ARG 23 N 0.72 0.89 -2.32 3.23 1.74 -0.91 -4.79 116.66 115.23 1ji7 n ARG 23 Ca 0.09 0.00 -0.26 0.00 -0.77 0.00 0.00 57.85 56.91 1ji7 n ARG 23 Cb 0.40 -1.22 0.04 0.00 -1.02 0.00 0.00 32.46 30.67 1ji7 n ARG 23 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 1ji7 s LEU 24 N -1.44 3.10 0.33 0.55 1.43 -1.26 -5.00 118.68 116.38 1ji7 s LEU 24 Ca 0.19 0.65 -0.29 0.00 -1.03 0.00 0.00 54.13 53.65 1ji7 s LEU 24 Cb 0.09 -3.43 -0.11 0.00 0.03 0.00 0.00 46.19 42.76 1ji7 s LEU 24 CO 0.14 -1.23 1.54 0.00 0.23 0.00 0.00 176.35 177.04 1ji7 n GLN 25 N -2.70 2.67 0.11 1.70 6.02 -1.26 -4.86 117.38 119.07 1ji7 n GLN 25 Ca 0.06 0.95 0.19 0.00 -0.01 0.00 0.00 57.00 58.19 1ji7 n GLN 25 Cb 0.58 -2.70 0.76 0.00 1.02 0.00 0.00 30.24 29.90 1ji7 n GLN 25 CO 0.00 0.00 0.00 -1.35 -1.01 0.00 0.00 177.06 174.70 1ji7 h PRO 26 N 3.99 0.00 0.00 -1.09 0.11 -1.94 0.61 132.00 133.68 1ji7 h PRO 26 Ca -0.48 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.63 1ji7 h PRO 26 Cb 1.23 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.34 1ji7 h PRO 26 CO 0.73 0.00 0.00 0.97 -0.21 0.00 0.00 178.00 179.49 1ji7 h ILE 27 N 0.00 0.00 -0.23 4.15 2.10 -1.89 -0.13 117.51 121.51 1ji7 h ILE 27 Ca 0.17 -0.10 0.00 0.00 1.08 0.00 0.00 64.86 66.01 1ji7 h ILE 27 Cb 0.90 0.97 0.00 0.00 -1.09 0.00 0.00 36.82 37.60 1ji7 h ILE 27 CO -0.00 0.00 0.00 -1.22 -1.08 0.00 0.00 178.15 175.85 1ji7 n TYR 28 N -2.85 0.28 -2.50 2.19 0.53 0.21 -4.05 117.16 110.96 1ji7 n TYR 28 Ca -0.02 -0.14 -0.41 0.00 -1.02 0.00 0.00 57.90 56.31 1ji7 n TYR 28 Cb 0.11 0.00 -0.04 0.00 -1.03 0.00 0.00 39.34 38.38 1ji7 n TYR 28 CO 0.00 0.00 0.00 -1.58 -1.02 0.00 0.00 176.86 174.26 1ji7 s TRP 29 N -1.72 3.59 0.85 -0.72 0.51 -0.06 -4.95 118.94 116.45 1ji7 s TRP 29 Ca 0.35 1.63 -0.11 0.00 -2.12 0.00 0.00 56.10 55.84 1ji7 s TRP 29 Cb 0.21 -3.28 0.14 0.00 -0.81 0.00 0.00 33.47 29.74 1ji7 s TRP 29 CO 0.31 -0.59 1.19 -1.54 -0.51 0.00 0.00 176.95 175.81 1ji7 s SER 30 N -0.37 3.87 0.29 2.95 1.04 -1.26 -0.81 113.70 119.40 1ji7 s SER 30 Ca 0.48 0.29 -0.00 0.00 0.48 0.00 0.00 55.95 57.20 1ji7 s SER 30 Cb -0.30 -0.58 0.42 0.00 0.10 0.00 0.00 66.02 65.66 1ji7 s SER 30 CO 0.37 -2.24 1.81 -0.09 0.98 0.00 0.00 173.24 174.07 1ji7 h ARG 31 N -1.17 0.75 -0.50 4.02 2.43 -1.96 -1.31 114.38 116.64 1ji7 h ARG 31 Ca -0.43 -0.17 -0.10 0.00 -0.81 0.00 0.00 59.98 58.46 1ji7 h ARG 31 Cb 1.27 -0.10 -0.02 0.00 -0.42 0.00 0.00 29.97 30.70 1ji7 h ARG 31 CO 0.47 0.72 -0.10 0.22 -1.51 0.00 0.00 179.97 179.78 1ji7 h ASP 32 N 0.72 0.91 -0.80 -3.80 3.58 -1.97 -1.98 116.42 113.07 1ji7 h ASP 32 Ca 0.15 -0.28 0.01 0.00 0.42 0.00 0.00 57.03 57.33 1ji7 h ASP 32 Cb 0.35 -0.25 -0.04 0.00 1.72 0.00 0.00 39.33 41.11 1ji7 h ASP 32 CO 0.01 1.02 0.53 0.44 -2.88 0.00 0.00 179.24 178.36 1ji7 h ASP 33 N 0.82 0.90 -0.69 2.28 3.32 -1.76 0.06 116.42 121.36 1ji7 h ASP 33 Ca 0.13 -0.02 0.01 0.00 0.02 0.00 0.00 57.03 57.17 1ji7 h ASP 33 Cb 0.62 -0.22 -0.03 0.00 0.22 0.00 0.00 39.33 39.92 1ji7 h ASP 33 CO 0.04 0.64 0.46 0.58 -1.72 0.00 0.00 179.24 179.24 1ji7 h VAL 34 N 1.06 1.18 -0.71 -1.35 2.07 -0.88 0.18 116.25 117.80 1ji7 h VAL 34 Ca 0.30 -0.32 -0.05 0.00 0.82 0.00 0.00 66.70 67.45 1ji7 h VAL 34 Cb -0.09 0.16 -0.03 0.00 -1.52 0.00 0.00 31.29 29.81 1ji7 h VAL 34 CO -0.08 0.17 0.24 0.00 0.02 0.00 0.00 177.57 177.93 1ji7 h ALA 35 N 1.25 0.92 -0.41 1.67 0.00 -0.73 -1.59 119.26 120.37 1ji7 h ALA 35 Ca 0.25 -0.21 -0.08 0.00 0.00 0.00 0.00 54.91 54.88 1ji7 h ALA 35 Cb -0.11 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.39 1ji7 h ALA 35 CO -0.05 0.58 -0.07 1.96 0.00 0.00 0.00 179.25 181.66 1ji7 h GLN 36 N 1.03 0.71 -0.69 0.00 1.08 -0.51 -2.20 115.11 114.53 1ji7 h GLN 36 Ca 0.23 -0.21 -0.02 0.00 -1.45 0.00 0.00 58.65 57.21 1ji7 h GLN 36 Cb 0.27 -0.07 -0.03 0.00 -0.05 0.00 0.00 27.48 27.59 1ji7 h GLN 36 CO -0.01 0.77 0.37 2.35 -0.95 0.00 0.00 178.83 181.36 1ji7 h TRP 37 N 0.65 0.95 -0.55 2.96 7.01 -0.17 -0.16 115.95 126.65 1ji7 h TRP 37 Ca 0.12 -0.03 -0.00 0.00 2.11 0.00 0.00 58.89 61.09 1ji7 h TRP 37 Cb 0.51 -0.30 -0.03 0.00 -2.10 0.00 0.00 29.16 27.24 1ji7 h TRP 37 CO 0.02 0.68 0.34 -0.07 -2.79 0.00 0.00 178.44 176.63 1ji7 h LEU 38 N 0.95 0.65 -0.52 0.65 3.38 -0.92 0.20 115.31 119.69 1ji7 h LEU 38 Ca 0.24 -0.05 -0.04 0.00 0.09 0.00 0.00 57.88 58.12 1ji7 h LEU 38 Cb 0.05 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 40.62 1ji7 h LEU 38 CO -0.04 0.50 0.16 0.07 0.09 0.00 0.00 178.44 179.22 1ji7 h LYS 39 N 0.74 0.81 -0.46 1.13 -0.00 -1.07 -0.68 116.57 117.05 1ji7 h LYS 39 Ca 0.20 -0.18 -0.01 0.00 -0.00 0.00 0.00 60.65 60.65 1ji7 h LYS 39 Cb -0.04 -0.12 -0.02 0.00 -0.00 0.00 0.00 32.23 32.06 1ji7 h LYS 39 CO -0.04 0.76 0.23 2.35 -0.00 0.00 0.00 179.45 182.75 1ji7 h TRP 40 N 0.72 0.65 -0.65 0.07 7.01 -0.67 -2.64 115.95 120.44 1ji7 h TRP 40 Ca 0.17 -0.03 -0.05 0.00 2.11 0.00 0.00 58.89 61.09 1ji7 h TRP 40 Cb 0.29 -0.20 -0.03 0.00 -2.10 0.00 0.00 29.16 27.12 1ji7 h TRP 40 CO 0.02 0.51 0.22 0.00 -2.79 0.00 0.00 178.44 176.40 1ji7 h ALA 41 N 1.08 0.84 -0.56 2.65 0.00 -0.39 0.11 119.26 122.98 1ji7 h ALA 41 Ca 0.16 -0.20 0.05 0.00 0.00 0.00 0.00 54.91 54.92 1ji7 h ALA 41 Cb 0.10 -0.25 -0.05 0.00 0.00 0.00 0.00 17.79 17.59 1ji7 h ALA 41 CO -0.02 0.50 0.29 1.49 0.00 0.00 0.00 179.25 181.51 1ji7 h GLU 42 N 0.92 0.53 -0.07 0.00 4.81 -0.98 -0.67 114.58 119.13 1ji7 h GLU 42 Ca 0.21 -0.03 -0.05 0.00 -0.13 0.00 0.00 59.36 59.36 1ji7 h GLU 42 Cb 0.27 -0.12 0.00 0.00 0.63 0.00 0.00 28.75 29.53 1ji7 h GLU 42 CO -0.01 0.35 -0.15 -0.97 -0.73 0.00 0.00 179.01 177.50 1ji7 h ASN 43 N 0.55 0.25 -0.80 1.04 -0.73 -1.20 -0.56 115.58 114.14 1ji7 h ASN 43 Ca 0.25 -0.57 0.02 0.00 1.87 0.00 0.00 56.30 57.87 1ji7 h ASN 43 Cb 0.17 -0.07 -0.04 0.00 0.27 0.00 0.00 38.32 38.64 1ji7 h ASN 43 CO -0.18 0.78 0.52 -0.08 -0.37 0.00 0.00 177.43 178.10 1ji7 h GLU 44 N -0.26 1.02 -0.48 6.67 4.57 -0.61 -3.00 114.58 122.49 1ji7 h GLU 44 Ca 0.00 -0.06 0.00 0.00 -1.18 0.00 0.00 59.36 58.12 1ji7 h GLU 44 Cb 0.74 -0.23 0.00 0.00 -0.16 0.00 0.00 28.75 29.10 1ji7 h GLU 44 CO 0.03 0.68 0.00 1.19 -1.18 0.00 0.00 179.01 179.73 1ji7 n PHE 45 N -4.55 0.80 -3.86 0.92 3.01 -0.27 -4.98 117.46 108.53 1ji7 n PHE 45 Ca 0.08 -0.56 -0.24 0.00 1.01 0.00 0.00 57.45 57.75 1ji7 n PHE 45 Cb 0.04 -0.09 0.00 0.00 -0.01 0.00 0.00 39.48 39.42 1ji7 n PHE 45 CO 0.00 0.00 0.00 0.43 1.01 0.00 0.00 176.76 178.20 1ji7 n SER 46 N 0.77 -0.76 -4.88 4.37 7.64 -0.55 -4.96 113.62 115.25 1ji7 n SER 46 Ca 0.18 -0.93 -0.30 0.00 1.01 0.00 0.00 58.87 58.83 1ji7 n SER 46 Cb 0.60 -3.45 0.00 0.00 -1.01 0.00 0.00 64.21 60.35 1ji7 n SER 46 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 1ji7 s LEU 47 N -6.86 3.40 0.67 -3.43 1.43 -0.33 -5.03 118.68 108.53 1ji7 s LEU 47 Ca 0.03 1.28 -0.16 0.00 -1.03 0.00 0.00 54.13 54.25 1ji7 s LEU 47 Cb -0.01 -4.29 0.01 0.00 0.03 0.00 0.00 46.19 41.92 1ji7 s LEU 47 CO 0.86 -0.74 1.19 -0.13 0.23 0.00 0.00 176.35 177.75 1ji7 s ARG 48 N -4.91 2.53 -0.15 1.70 3.00 -1.26 -4.83 118.95 115.03 1ji7 s ARG 48 Ca 0.53 1.71 -0.40 0.00 0.00 0.00 0.00 55.73 57.57 1ji7 s ARG 48 Cb -0.11 -1.89 -0.18 0.00 0.00 0.00 0.00 34.95 32.78 1ji7 s ARG 48 CO 0.49 -1.52 1.47 -2.30 0.00 0.00 0.00 175.30 173.43 1ji7 n PRO 49 N -2.29 0.73 -3.71 3.54 -0.02 -1.26 -4.94 135.00 127.05 1ji7 n PRO 49 Ca 0.13 0.27 -0.36 0.00 -2.02 0.00 0.00 63.50 61.52 1ji7 n PRO 49 Cb 0.50 -1.87 -0.09 0.00 -0.02 0.00 0.00 33.50 32.02 1ji7 n PRO 49 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 1ji7 s ILE 50 N 1.86 5.36 0.44 4.25 1.01 -1.26 -5.07 121.20 127.78 1ji7 s ILE 50 Ca 0.94 0.17 -0.25 0.00 0.00 0.00 0.00 60.65 61.52 1ji7 s ILE 50 Cb -1.15 -3.47 -0.08 0.00 0.01 0.00 0.00 42.46 37.77 1ji7 s ILE 50 CO 0.61 0.39 1.27 -0.62 0.00 0.00 0.00 174.94 176.60 1ji7 s ASP 51 N 0.71 6.13 0.42 3.58 -1.08 -1.26 -4.90 116.67 120.26 1ji7 s ASP 51 Ca 0.08 2.57 0.29 0.00 -0.52 0.00 0.00 52.55 54.97 1ji7 s ASP 51 Cb -0.12 -2.63 1.37 0.00 -1.46 0.00 0.00 42.92 40.08 1ji7 s ASP 51 CO 0.01 -0.97 1.88 0.77 0.52 0.00 0.00 175.17 177.39 1ji7 h SER 52 N 2.34 0.00 -0.64 -0.34 4.64 -1.98 -2.56 113.55 115.00 1ji7 h SER 52 Ca -0.50 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.82 1ji7 h SER 52 Cb 1.25 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.34 1ji7 h SER 52 CO 0.61 0.00 0.00 -0.46 -0.87 0.00 0.00 176.83 176.11 1ji7 n ASN 53 N -2.61 4.82 -0.35 4.97 6.94 -1.26 -4.56 115.26 123.21 1ji7 n ASN 53 Ca 0.00 -2.48 -0.02 0.00 -0.02 0.00 0.00 54.58 52.06 1ji7 n ASN 53 Cb 0.18 -0.58 0.11 0.00 -2.36 0.00 0.00 39.78 37.13 1ji7 n ASN 53 CO 0.00 0.00 0.00 0.74 -1.03 0.00 0.00 177.26 176.97 1ji7 h THR 54 N 4.05 1.21 -2.53 5.53 2.02 -1.82 -3.35 112.91 118.02 1ji7 h THR 54 Ca 0.00 -0.43 -0.59 0.00 0.77 0.00 0.00 66.41 66.16 1ji7 h THR 54 Cb 1.49 -0.15 -0.39 0.00 -1.74 0.00 0.00 68.15 67.35 1ji7 h THR 54 CO 0.25 0.23 -0.89 -0.36 0.37 0.00 0.00 175.52 175.12 1ji7 s PHE 55 N -6.11 1.08 -0.89 3.16 0.40 -1.26 -4.94 117.98 109.42 1ji7 s PHE 55 Ca -0.13 -2.06 -0.19 0.00 -0.60 0.00 0.00 56.93 53.95 1ji7 s PHE 55 Cb 0.18 -1.05 0.13 0.00 0.51 0.00 0.00 43.02 42.79 1ji7 s PHE 55 CO 0.81 -0.82 1.08 -1.21 0.70 0.00 0.00 175.22 175.78 1ji7 s GLU 56 N 0.47 3.55 0.61 0.44 2.02 -1.26 -4.79 118.70 119.74 1ji7 s GLU 56 Ca 0.25 -1.73 0.07 0.00 0.02 0.00 0.00 54.97 53.58 1ji7 s GLU 56 Cb -0.10 -4.82 0.10 0.00 0.10 0.00 0.00 34.13 29.41 1ji7 s GLU 56 CO -0.09 -1.74 0.84 0.54 0.02 0.00 0.00 175.26 174.83 1ji7 s ASN 58 N 3.54 4.91 0.25 -0.19 6.03 -1.26 -5.13 114.94 123.08 1ji7 s ASN 58 Ca 0.30 -0.73 -0.05 0.00 -1.03 0.00 0.00 52.86 51.35 1ji7 s ASN 58 Cb -0.07 0.22 0.28 0.00 -3.03 0.00 0.00 41.25 38.65 1ji7 s ASN 58 CO -0.08 -1.48 1.88 1.23 -2.03 0.00 0.00 177.10 176.63 1ji7 h GLY 59 N -0.00 1.28 0.90 0.45 0.00 -1.13 -0.91 103.07 103.66 1ji7 h GLY 59 Ca -0.31 -0.56 0.03 0.00 0.00 0.00 0.00 47.33 46.49 1ji7 h GLY 59 CO 0.40 0.54 0.66 1.70 0.00 0.00 0.00 176.54 179.84 1ji7 h LYS 60 N 1.21 1.25 -0.25 4.80 3.64 -1.70 -1.07 116.57 124.44 1ji7 h LYS 60 Ca 0.31 -0.07 -0.08 0.00 -1.27 0.00 0.00 60.65 59.54 1ji7 h LYS 60 Cb -0.00 -0.28 -0.01 0.00 -0.41 0.00 0.00 32.23 31.53 1ji7 h LYS 60 CO -0.05 0.82 -0.15 0.00 -2.27 0.00 0.00 179.45 177.81 1ji7 h ALA 61 N 1.41 0.36 -0.90 5.00 0.00 -1.81 -3.07 119.26 120.25 1ji7 h ALA 61 Ca 0.39 -0.32 0.12 0.00 0.00 0.00 0.00 54.91 55.10 1ji7 h ALA 61 Cb -0.02 -0.08 -0.07 0.00 0.00 0.00 0.00 17.79 17.61 1ji7 h ALA 61 CO -0.12 0.24 0.58 1.25 0.00 0.00 0.00 179.25 181.20 1ji7 h LEU 62 N 0.26 0.75 -0.90 0.00 5.85 -0.55 -0.63 115.31 120.11 1ji7 h LEU 62 Ca 0.05 0.03 0.00 0.00 0.84 0.00 0.00 57.88 58.81 1ji7 h LEU 62 Cb 0.66 -0.12 0.00 0.00 0.37 0.00 0.00 40.66 41.57 1ji7 h LEU 62 CO 0.04 0.42 0.00 0.18 -0.34 0.00 0.00 178.44 178.74 1ji7 n LEU 63 N -4.55 0.65 0.12 2.25 4.77 -0.46 -2.21 117.00 117.56 1ji7 n LEU 63 Ca 0.16 0.69 0.12 0.00 -0.03 0.00 0.00 56.01 56.95 1ji7 n LEU 63 Cb 0.37 -0.64 0.11 0.00 -2.33 0.00 0.00 43.42 40.93 1ji7 n LEU 63 CO 0.30 -0.67 0.36 -0.07 -1.33 0.00 0.00 177.39 175.98 1ji7 h LEU 64 N 0.00 0.00-10.11 2.23 3.38 -1.16 -3.47 115.31 106.18 1ji7 h LEU 64 Ca 0.00 -0.05 -0.50 0.00 0.09 0.00 0.00 57.88 57.42 1ji7 h LEU 64 Cb 0.27 0.00 0.07 0.00 0.09 0.00 0.00 40.66 41.09 1ji7 h LEU 64 CO 0.00 0.03 0.42 -0.76 0.09 0.00 0.00 178.44 178.21 1ji7 s LEU 65 N -5.23 3.69 0.52 1.67 1.43 -0.94 -5.05 118.68 114.77 1ji7 s LEU 65 Ca 0.04 2.11 0.04 0.00 -1.03 0.00 0.00 54.13 55.28 1ji7 s LEU 65 Cb 0.10 -4.57 0.03 0.00 0.03 0.00 0.00 46.19 41.78 1ji7 s LEU 65 CO 0.73 -1.23 0.72 0.42 0.23 0.00 0.00 176.35 177.22 1ji7 s THR 66 N -1.91 2.73 0.30 5.49 -4.23 -1.26 -4.97 115.64 111.78 1ji7 s THR 66 Ca 0.71 -0.78 0.01 0.00 -1.18 0.00 0.00 61.69 60.44 1ji7 s THR 66 Cb -0.22 -2.95 0.15 0.00 1.34 0.00 0.00 72.50 70.82 1ji7 s THR 66 CO 0.29 0.00 1.83 0.50 -0.54 0.00 0.00 174.62 176.69 1ji7 h LYS 67 N 0.23 0.70 -0.88 3.99 3.64 -1.97 -1.75 116.57 120.53 1ji7 h LYS 67 Ca -0.41 -0.16 -0.00 0.00 -1.27 0.00 0.00 60.65 58.81 1ji7 h LYS 67 Cb 1.29 -0.10 -0.04 0.00 -0.41 0.00 0.00 32.23 32.97 1ji7 h LYS 67 CO 0.49 0.69 0.54 1.49 -2.27 0.00 0.00 179.45 180.39 1ji7 h GLU 68 N 0.67 1.19 -0.80 1.90 4.81 -1.98 -0.84 114.58 119.53 1ji7 h GLU 68 Ca 0.14 -0.10 0.00 0.00 -0.13 0.00 0.00 59.36 59.27 1ji7 h GLU 68 Cb 0.35 -0.25 -0.04 0.00 0.63 0.00 0.00 28.75 29.44 1ji7 h GLU 68 CO 0.01 0.83 0.50 -0.44 -0.73 0.00 0.00 179.01 179.18 1ji7 h ASP 69 N 1.21 0.94 -0.61 1.04 3.32 -1.73 -0.91 116.42 119.68 1ji7 h ASP 69 Ca 0.32 -0.05 -0.03 0.00 0.02 0.00 0.00 57.03 57.30 1ji7 h ASP 69 Cb -0.07 -0.24 -0.03 0.00 0.22 0.00 0.00 39.33 39.22 1ji7 h ASP 69 CO -0.06 0.70 0.29 -0.26 -1.72 0.00 0.00 179.24 178.19 1ji7 h PHE 70 N 1.09 0.91 -0.34 4.55 -1.00 -0.52 -1.22 116.94 120.40 1ji7 h PHE 70 Ca 0.29 -0.04 -0.10 0.00 2.81 0.00 0.00 57.97 60.93 1ji7 h PHE 70 Cb -0.08 -0.28 -0.01 0.00 3.61 0.00 0.00 35.95 39.18 1ji7 h PHE 70 CO -0.01 0.68 -0.22 0.00 -1.61 0.00 0.00 178.31 177.15 1ji7 h ARG 71 N 0.91 0.65 -0.27 1.51 3.08 -0.36 0.13 114.38 120.03 1ji7 h ARG 71 Ca 0.22 -0.25 -0.16 0.00 0.07 0.00 0.00 59.98 59.86 1ji7 h ARG 71 Cb 0.12 -0.04 -0.00 0.00 0.08 0.00 0.00 29.97 30.13 1ji7 h ARG 71 CO -0.03 0.82 -0.47 1.88 -1.07 0.00 0.00 179.97 181.10 1ji7 h TYR 72 N 0.57 1.00 -0.04 3.04 0.99 -0.84 -2.83 116.97 118.86 1ji7 h TYR 72 Ca 0.08 -0.35 -0.18 0.00 2.00 0.00 0.00 58.73 60.29 1ji7 h TYR 72 Cb 0.69 -0.19 -0.01 0.00 1.00 0.00 0.00 36.73 38.22 1ji7 h TYR 72 CO 0.03 1.15 -0.74 0.00 -0.00 0.00 0.00 178.16 178.60 1ji7 h ARG 73 N 0.56 0.28 -2.70 4.88 3.08 -1.11 -3.38 114.38 115.98 1ji7 h ARG 73 Ca 0.02 -0.24 -0.60 0.00 0.07 0.00 0.00 59.98 59.23 1ji7 h ARG 73 Cb 1.08 0.05 -0.40 0.00 0.08 0.00 0.00 29.97 30.78 1ji7 h ARG 73 CO 0.11 0.90 -0.81 0.45 -1.07 0.00 0.00 179.97 179.54 1ji7 s SER 74 N -6.94 2.89 0.56 7.04 0.15 0.45 -4.93 113.70 112.93 1ji7 s SER 74 Ca -0.04 -3.08 0.24 0.00 0.70 0.00 0.00 55.95 53.77 1ji7 s SER 74 Cb 0.11 -0.86 1.52 0.00 -1.71 0.00 0.00 66.02 65.08 1ji7 s SER 74 CO 0.82 -0.18 2.13 -0.65 1.20 0.00 0.00 173.24 176.56 1ji7 h PRO 75 N 5.95 0.00 0.00 5.44 0.11 -1.70 0.17 132.00 141.97 1ji7 h PRO 75 Ca 0.16 0.00 -0.25 0.00 0.11 0.00 0.00 66.00 66.02 1ji7 h PRO 75 Cb 0.88 0.00 -0.04 0.00 0.11 0.00 0.00 31.00 31.95 1ji7 h PRO 75 CO 0.47 0.00 -1.57 0.45 -0.21 0.00 0.00 178.00 177.14 1ji7 h HIS 76 N 0.00 0.00 0.00 0.65 3.86 -1.93 -3.42 115.15 114.31 1ji7 h HIS 76 Ca 0.07 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.28 1ji7 h HIS 76 Cb 0.32 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.79 1ji7 h HIS 76 CO 0.00 0.86 -0.26 0.43 0.86 0.00 0.00 177.93 179.82 1ji7 n SER 77 N -3.01 0.48 -0.20 2.45 7.64 -1.06 -4.91 113.62 115.02 1ji7 n SER 77 Ca -0.14 -1.90 -0.03 0.00 1.01 0.00 0.00 58.87 57.82 1ji7 n SER 77 Cb 0.98 -0.17 0.07 0.00 -1.01 0.00 0.00 64.21 64.08 1ji7 n SER 77 CO 0.00 0.00 0.00 1.23 -3.01 0.00 0.00 175.04 173.26 1ji7 h GLY 78 N 0.00 0.83 0.90 0.23 0.00 -0.86 -0.37 103.07 103.80 1ji7 h GLY 78 Ca 0.00 -0.20 -0.03 0.00 0.00 0.00 0.00 47.33 47.10 1ji7 h GLY 78 CO 0.00 0.12 0.08 -0.55 0.00 0.00 0.00 176.54 176.18 1ji7 h ASP 79 N 0.56 0.50 -0.21 0.19 3.32 -1.87 -0.21 116.42 118.70 1ji7 h ASP 79 Ca 0.26 -0.23 0.02 0.00 0.02 0.00 0.00 57.03 57.10 1ji7 h ASP 79 Cb 0.18 -0.13 -0.02 0.00 0.22 0.00 0.00 39.33 39.57 1ji7 h ASP 79 CO -0.18 0.60 0.07 -0.33 -1.72 0.00 0.00 179.24 177.68 1ji7 h GLU 80 N 0.37 0.16 -0.49 3.56 3.07 -1.87 -0.11 114.58 119.28 1ji7 h GLU 80 Ca 0.10 -0.01 -0.06 0.00 -0.50 0.00 0.00 59.36 58.89 1ji7 h GLU 80 Cb 0.30 -0.04 -0.02 0.00 -0.84 0.00 0.00 28.75 28.15 1ji7 h GLU 80 CO 0.00 0.11 0.08 -0.07 -1.40 0.00 0.00 179.01 177.73 1ji7 h LEU 81 N 0.17 0.77 -0.25 1.33 3.38 -0.94 0.67 115.31 120.44 1ji7 h LEU 81 Ca 0.09 -0.26 -0.02 0.00 0.09 0.00 0.00 57.88 57.78 1ji7 h LEU 81 Cb 0.06 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 40.59 1ji7 h LEU 81 CO -0.10 0.84 0.09 0.22 0.09 0.00 0.00 178.44 179.58 1ji7 h TYR 82 N 0.68 0.40 -0.02 1.13 3.20 -0.86 -1.31 116.97 120.18 1ji7 h TYR 82 Ca 0.15 -0.04 -0.10 0.00 3.14 0.00 0.00 58.73 61.88 1ji7 h TYR 82 Cb 0.40 -0.12 -0.01 0.00 1.54 0.00 0.00 36.73 38.54 1ji7 h TYR 82 CO 0.03 0.43 -0.45 0.93 -1.64 0.00 0.00 178.16 177.46 1ji7 h GLU 83 N 0.25 0.04 -0.58 1.82 4.39 -0.94 -1.07 114.58 118.49 1ji7 h GLU 83 Ca 0.08 -0.02 -0.05 0.00 0.34 0.00 0.00 59.36 59.72 1ji7 h GLU 83 Cb 0.21 -0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 28.84 1ji7 h GLU 83 CO -0.00 0.48 0.17 1.25 -1.16 0.00 0.00 179.01 179.75 1ji7 h LEU 84 N 0.03 0.85 -0.88 1.33 5.85 -0.62 -0.21 115.31 121.67 1ji7 h LEU 84 Ca -0.00 -0.21 -0.03 0.00 0.84 0.00 0.00 57.88 58.48 1ji7 h LEU 84 Cb 0.81 -0.22 -0.04 0.00 0.37 0.00 0.00 40.66 41.58 1ji7 h LEU 84 CO 0.06 0.83 0.42 0.25 -0.34 0.00 0.00 178.44 179.66 1ji7 h LEU 85 N 0.82 1.11 -0.77 2.25 5.85 -0.71 -0.69 115.31 123.17 1ji7 h LEU 85 Ca 0.19 -0.13 -0.04 0.00 0.84 0.00 0.00 57.88 58.74 1ji7 h LEU 85 Cb 0.29 -0.28 -0.03 0.00 0.37 0.00 0.00 40.66 41.00 1ji7 h LEU 85 CO -0.00 0.93 0.32 1.56 -0.34 0.00 0.00 178.44 180.90 1ji7 h GLN 86 N 1.21 1.14 -0.67 1.25 1.08 -0.64 -0.60 115.11 117.88 1ji7 h GLN 86 Ca 0.29 -0.20 -0.08 0.00 -1.45 0.00 0.00 58.65 57.21 1ji7 h GLN 86 Cb 0.11 -0.19 -0.03 0.00 -0.05 0.00 0.00 27.48 27.32 1ji7 h GLN 86 CO -0.04 0.92 0.10 0.45 -0.95 0.00 0.00 178.83 179.31 1ji7 h HIS 87 N 1.11 1.19 -0.78 2.96 3.86 -0.54 -1.22 115.15 121.73 1ji7 h HIS 87 Ca 0.26 -0.17 -0.03 0.00 -1.16 0.00 0.00 60.37 59.27 1ji7 h HIS 87 Cb 0.20 -0.32 -0.04 0.00 1.06 0.00 0.00 27.41 28.31 1ji7 h HIS 87 CO 0.02 1.00 0.37 0.82 0.86 0.00 0.00 177.93 180.99 1ji7 h ILE 88 N 1.04 1.25 -0.74 2.45 2.04 -0.66 0.00 117.51 122.89 1ji7 h ILE 88 Ca 0.20 -0.71 -0.05 0.00 1.00 0.00 0.00 64.86 65.30 1ji7 h ILE 88 Cb 0.45 0.27 -0.03 0.00 -0.74 0.00 0.00 36.82 36.77 1ji7 h ILE 88 CO 0.01 0.30 0.27 -0.07 0.00 0.00 0.00 178.15 178.66 1ji7 h LEU 89 N 1.11 1.05 -0.69 1.44 3.38 -0.78 -0.64 115.31 120.18 1ji7 h LEU 89 Ca 0.27 -0.19 -0.08 0.00 0.09 0.00 0.00 57.88 57.97 1ji7 h LEU 89 Cb 0.13 -0.27 -0.03 0.00 0.09 0.00 0.00 40.66 40.58 1ji7 h LEU 89 CO -0.03 0.96 0.13 0.50 0.09 0.00 0.00 178.44 180.09 1ji7 h LYS 90 N 1.09 1.13 -0.55 1.13 3.64 -0.79 -0.73 116.57 121.49 1ji7 h LYS 90 Ca 0.24 -0.29 -0.02 0.00 -1.27 0.00 0.00 60.65 59.31 1ji7 h LYS 90 Cb 0.26 -0.14 -0.03 0.00 -0.41 0.00 0.00 32.23 31.91 1ji7 h LYS 90 CO -0.01 1.02 0.26 0.37 -2.27 0.00 0.00 179.45 178.81 1ji7 h GLN 91 N 1.06 0.79 -0.59 1.90 4.15 -0.57 -1.01 115.11 120.84 1ji7 h GLN 91 Ca 0.21 -0.12 -0.08 0.00 0.77 0.00 0.00 58.65 59.44 1ji7 h GLN 91 Cb 0.42 -0.14 -0.02 0.00 0.21 0.00 0.00 27.48 27.94 1ji7 h GLN 91 CO 0.01 0.65 0.06 0.00 -1.93 0.00 0.00 178.83 177.62 1ji7 h ARG 92 N 0.74 0.98 -0.32 1.69 2.47 -0.86 -0.10 114.38 118.98 1ji7 h ARG 92 Ca 0.19 -0.26 0.01 0.00 -1.26 0.00 0.00 59.98 58.65 1ji7 h ARG 92 Cb 0.12 -0.11 -0.02 0.00 -1.65 0.00 0.00 29.97 28.31 1ji7 h ARG 92 CO -0.02 0.93 0.21 -0.44 0.56 0.00 0.00 179.97 181.20 1ji7 h ASP 93 N 0.92 0.35 -0.57 7.04 3.32 -0.66 -1.60 116.42 125.21 1ji7 h ASP 93 Ca 0.18 -0.01 -0.01 0.00 0.02 0.00 0.00 57.03 57.21 1ji7 h ASP 93 Cb 0.45 -0.08 -0.03 0.00 0.22 0.00 0.00 39.33 39.89 1ji7 h ASP 93 CO 0.02 0.25 0.32 -0.74 -1.72 0.00 0.00 179.24 177.37 1ji7 h HIS 94 N 0.42 0.79 -0.98 4.55 2.76 -0.92 -0.19 115.15 121.58 1ji7 h HIS 94 Ca 0.12 -0.02 0.08 0.00 -2.20 0.00 0.00 60.37 58.35 1ji7 h HIS 94 Cb -0.04 -0.25 -0.07 0.00 1.55 0.00 0.00 27.41 28.60 1ji7 h HIS 94 CO -0.06 0.57 0.63 1.25 -1.30 0.00 0.00 177.93 179.02 1ji7 h HIS 95 N 0.77 1.13 0.00 5.26 6.17 -0.49 -1.24 115.15 126.76 1ji7 h HIS 95 Ca 0.20 0.03 -0.01 0.00 0.71 0.00 0.00 60.37 61.30 1ji7 h HIS 95 Cb 0.04 -0.37 -0.00 0.00 2.52 0.00 0.00 27.41 29.60 1ji7 h HIS 95 CO -0.01 0.54 -0.73 0.45 0.71 0.00 0.00 177.93 178.89 1ji7 h HIS 96 N 1.07 0.00 -0.01 5.26 -0.00 -0.88 -3.39 115.15 117.20 1ji7 h HIS 96 Ca 0.44 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.81 1ji7 h HIS 96 Cb 0.29 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 27.70 1ji7 h HIS 96 CO -0.00 0.05 -0.04 0.72 -0.00 0.00 0.00 177.93 178.66 1ji7 n HIS 97 N -2.83 0.00 -2.59 2.45 8.25 -0.12 -5.04 115.22 115.34 1ji7 n HIS 97 Ca 0.01 0.00 -0.23 0.00 -0.26 0.00 0.00 57.72 57.23 1ji7 n HIS 97 Cb 0.57 0.00 0.04 0.00 1.12 0.00 0.00 29.99 31.71 1ji7 n HIS 97 CO 0.00 0.00 0.00 -3.38 0.64 0.00 0.00 176.34 173.60 1ji7 s HIS 98 N -0.82 3.03 -2.55 4.41 -3.43 -0.50 -5.03 115.29 110.40 1ji7 s HIS 98 Ca 0.09 0.25 0.28 0.00 -0.80 0.00 0.00 55.06 54.88 1ji7 s HIS 98 Cb 0.07 -2.73 0.97 0.00 -1.43 0.00 0.00 32.58 29.45 1ji7 s HIS 98 CO 0.13 -0.85 1.70 0.72 -2.00 0.00 0.00 174.74 174.44