#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ise n ASP 4 N 0.00 -0.35 0.11 1.61 4.64 -1.26 -4.86 116.55 116.44 3ise n ASP 4 Ca 0.00 0.42 0.02 0.00 -1.38 0.00 0.00 54.79 53.85 3ise n ASP 4 Cb 0.00 -0.35 -0.01 0.00 -1.04 0.00 0.00 41.12 39.72 3ise n ASP 4 CO 0.00 0.00 0.00 0.50 -0.82 0.00 0.00 177.20 176.88 3ise h LYS 5 N 0.55 0.00 0.16 -0.67 3.64 -1.99 -3.18 116.57 115.07 3ise h LYS 5 Ca -0.12 0.00 -0.31 0.00 -1.27 0.00 0.00 60.65 58.95 3ise h LYS 5 Cb 0.53 0.00 0.01 0.00 -0.41 0.00 0.00 32.23 32.36 3ise h LYS 5 CO 0.22 0.43 -1.42 -0.22 -2.27 0.00 0.00 179.45 176.18 3ise h LYS 6 N 0.00 0.35 -0.39 1.90 3.64 -2.00 -2.77 116.57 117.30 3ise h LYS 6 Ca -0.05 -0.59 0.07 0.00 -1.27 0.00 0.00 60.65 58.81 3ise h LYS 6 Cb 1.44 0.22 -0.06 0.00 -0.41 0.00 0.00 32.23 33.41 3ise h LYS 6 CO 0.06 1.26 -0.02 0.28 -2.27 0.00 0.00 179.45 178.76 3ise h VAL 7 N 0.09 0.69 0.00 2.00 2.07 -1.94 -1.64 116.25 117.52 3ise h VAL 7 Ca -0.21 -0.03 -0.03 0.00 0.82 0.00 0.00 66.70 67.26 3ise h VAL 7 Cb 2.05 0.60 -0.00 0.00 -1.52 0.00 0.00 31.29 32.41 3ise h VAL 7 CO 0.21 0.01 -0.12 0.40 0.02 0.00 0.00 177.57 178.09 3ise h ILE 8 N 0.08 0.75 -0.27 4.57 2.04 -1.57 0.32 117.51 123.44 3ise h ILE 8 Ca 0.19 -0.47 -0.19 0.00 1.00 0.00 0.00 64.86 65.39 3ise h ILE 8 Cb 0.27 1.28 0.00 0.00 -0.74 0.00 0.00 36.82 37.63 3ise h ILE 8 CO -0.33 0.12 -0.56 1.56 0.00 0.00 0.00 178.15 178.93 3ise h GLN 9 N 0.00 0.83 0.02 2.37 4.20 -1.03 -1.60 115.11 119.90 3ise h GLN 9 Ca -0.00 -0.54 -0.00 0.00 0.06 0.00 0.00 58.65 58.17 3ise h GLN 9 Cb 0.27 0.07 0.00 0.00 0.30 0.00 0.00 27.48 28.12 3ise h GLN 9 CO 0.02 1.17 -0.01 0.45 -0.67 0.00 0.00 178.83 179.79 3ise h HIS 10 N 0.64 -0.02 -0.94 2.96 3.86 -0.56 -1.37 115.15 119.71 3ise h HIS 10 Ca 0.01 -0.00 0.09 0.00 -1.16 0.00 0.00 60.37 59.30 3ise h HIS 10 Cb 1.16 0.01 -0.07 0.00 1.06 0.00 0.00 27.41 29.57 3ise h HIS 10 CO 0.07 0.05 0.61 -0.07 0.86 0.00 0.00 177.93 179.44 3ise h LEU 11 N -0.08 0.90 -1.13 2.43 3.38 -0.36 0.10 115.31 120.56 3ise h LEU 11 Ca -0.00 0.02 -0.05 0.00 0.09 0.00 0.00 57.88 57.94 3ise h LEU 11 Cb 0.08 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 40.65 3ise h LEU 11 CO 0.00 0.55 -0.23 0.78 0.09 0.00 0.00 178.44 179.63 3ise h ASN 12 N 1.00 0.00 0.16 -0.43 2.35 -1.02 -0.32 115.58 117.32 3ise h ASN 12 Ca 0.43 0.00 -0.21 0.00 -0.55 0.00 0.00 56.30 55.96 3ise h ASN 12 Cb 0.31 0.00 0.02 0.00 0.05 0.00 0.00 38.32 38.71 3ise h ASN 12 CO -0.18 0.23 -0.93 0.50 -1.65 0.00 0.00 177.43 175.39 3ise h LYS 13 N 0.00 0.34 0.25 0.81 3.64 0.07 0.50 116.57 122.17 3ise h LYS 13 Ca -0.00 -0.57 -0.01 0.00 -1.27 0.00 0.00 60.65 58.80 3ise h LYS 13 Cb 0.74 0.21 -0.01 0.00 -0.41 0.00 0.00 32.23 32.77 3ise h LYS 13 CO 0.03 1.27 -0.17 0.82 -2.27 0.00 0.00 179.45 179.14 3ise h ILE 14 N -0.29 0.64 -1.01 2.00 1.08 -0.79 -1.74 117.51 117.40 3ise h ILE 14 Ca -0.16 0.00 0.23 0.00 -0.39 0.00 0.00 64.86 64.54 3ise h ILE 14 Cb 1.73 0.64 -0.10 0.00 -3.07 0.00 0.00 36.82 36.02 3ise h ILE 14 CO 0.17 0.00 0.63 0.25 -0.69 0.00 0.00 178.15 178.51 3ise h LEU 15 N -0.41 0.58 -1.20 1.44 5.85 -1.06 0.21 115.31 120.71 3ise h LEU 15 Ca -0.02 0.09 -0.05 0.00 0.84 0.00 0.00 57.88 58.74 3ise h LEU 15 Cb 0.35 -0.01 -0.02 0.00 0.37 0.00 0.00 40.66 41.36 3ise h LEU 15 CO 0.01 0.15 -0.02 1.23 -0.34 0.00 0.00 178.44 179.47 3ise h GLY 16 N 0.53 0.57 0.86 3.75 0.00 -0.05 -1.79 103.07 106.95 3ise h GLY 16 Ca 0.58 -0.34 -0.13 0.00 0.00 0.00 0.00 47.33 47.44 3ise h GLY 16 CO -0.34 0.32 -0.40 3.43 0.00 0.00 0.00 176.54 179.55 3ise h ASN 17 N 0.50 0.60 -0.77 0.19 2.35 0.07 -2.95 115.58 115.57 3ise h ASN 17 Ca 0.11 -0.59 0.05 0.00 -0.55 0.00 0.00 56.30 55.32 3ise h ASN 17 Cb 0.36 -0.17 -0.06 0.00 0.05 0.00 0.00 38.32 38.50 3ise h ASN 17 CO 0.01 1.09 0.47 -0.33 -1.65 0.00 0.00 177.43 177.02 3ise h GLU 18 N 0.15 0.85 -0.60 0.81 4.39 -1.08 -1.34 114.58 117.77 3ise h GLU 18 Ca -0.01 -0.05 0.02 0.00 0.34 0.00 0.00 59.36 59.66 3ise h GLU 18 Cb 1.02 -0.19 -0.03 0.00 -0.10 0.00 0.00 28.75 29.45 3ise h GLU 18 CO 0.09 0.56 0.40 -0.07 -1.16 0.00 0.00 179.01 178.83 3ise h LEU 19 N 0.88 0.65 -0.01 1.33 3.38 -1.27 0.28 115.31 120.55 3ise h LEU 19 Ca 0.33 -0.01 -0.00 0.00 0.09 0.00 0.00 57.88 58.29 3ise h LEU 19 Cb 0.13 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 40.72 3ise h LEU 19 CO -0.16 0.46 -0.01 0.40 0.09 0.00 0.00 178.44 179.22 3ise h ILE 20 N 0.76 1.44 -0.65 1.22 2.04 -1.11 -3.10 117.51 118.10 3ise h ILE 20 Ca 0.23 -1.31 0.14 0.00 1.00 0.00 0.00 64.86 64.92 3ise h ILE 20 Cb -0.01 2.31 -0.10 0.00 -0.74 0.00 0.00 36.82 38.28 3ise h ILE 20 CO -0.06 0.34 0.06 0.00 0.00 0.00 0.00 178.15 178.50 3ise h ALA 21 N 0.45 0.71 0.21 1.87 0.00 -0.37 0.25 119.26 122.38 3ise h ALA 21 Ca 0.00 0.18 0.01 0.00 0.00 0.00 0.00 54.91 55.10 3ise h ALA 21 Cb 0.56 0.29 -0.04 0.00 0.00 0.00 0.00 17.79 18.60 3ise h ALA 21 CO 0.00 -0.37 -0.53 0.82 0.00 0.00 0.00 179.25 179.18 3ise h ILE 22 N 0.17 0.01 -0.77 0.00 2.04 -1.00 0.30 117.51 118.25 3ise h ILE 22 Ca 0.35 0.00 -0.03 0.00 1.00 0.00 0.00 64.86 66.18 3ise h ILE 22 Cb 0.57 0.01 -0.04 0.00 -0.74 0.00 0.00 36.82 36.62 3ise h ILE 22 CO -0.51 0.00 0.37 0.78 0.00 0.00 0.00 178.15 178.78 3ise h ASN 23 N -0.81 0.99 0.32 1.72 4.21 -1.31 -1.13 115.58 119.57 3ise h ASN 23 Ca -0.02 -0.11 -0.02 0.00 1.21 0.00 0.00 56.30 57.36 3ise h ASN 23 Cb 0.79 -0.25 0.00 0.00 -1.12 0.00 0.00 38.32 37.74 3ise h ASN 23 CO -0.24 0.84 -0.15 -0.61 -1.29 0.00 0.00 177.43 175.97 3ise h GLN 24 N 1.09 -0.41 -0.93 0.81 4.15 -0.52 -1.29 115.11 117.99 3ise h GLN 24 Ca 0.26 0.03 0.03 0.00 0.77 0.00 0.00 58.65 59.74 3ise h GLN 24 Cb 0.11 0.09 -0.05 0.00 0.21 0.00 0.00 27.48 27.84 3ise h GLN 24 CO -0.03 -0.11 0.61 1.88 -1.93 0.00 0.00 178.83 179.25 3ise h TYR 25 N -0.73 1.15 -0.28 3.99 0.05 -0.36 0.10 116.97 120.88 3ise h TYR 25 Ca -0.04 0.03 -0.17 0.00 0.05 0.00 0.00 58.73 58.60 3ise h TYR 25 Cb 0.49 -0.39 -0.00 0.00 1.01 0.00 0.00 36.73 37.85 3ise h TYR 25 CO 0.01 0.68 -0.48 0.35 -1.05 0.00 0.00 178.16 177.68 3ise h PHE 26 N 1.20 1.03 -0.59 4.88 3.04 -1.05 0.78 116.94 126.22 3ise h PHE 26 Ca 0.36 -0.36 -0.05 0.00 3.98 0.00 0.00 57.97 61.90 3ise h PHE 26 Cb -0.04 -0.20 -0.03 0.00 2.56 0.00 0.00 35.95 38.24 3ise h PHE 26 CO -0.00 1.17 0.17 1.25 -2.02 0.00 0.00 178.31 178.88 3ise h LEU 27 N 0.59 0.84 -1.09 0.59 5.85 -0.60 -0.53 115.31 120.96 3ise h LEU 27 Ca 0.02 -0.15 -0.08 0.00 0.84 0.00 0.00 57.88 58.52 3ise h LEU 27 Cb 1.09 -0.22 -0.01 0.00 0.37 0.00 0.00 40.66 41.88 3ise h LEU 27 CO 0.11 0.80 -0.20 0.45 -0.34 0.00 0.00 178.44 179.26 3ise h HIS 28 N 0.88 0.44 0.11 1.25 3.86 -0.44 0.75 115.15 122.00 3ise h HIS 28 Ca 0.19 -0.08 -0.01 0.00 -1.16 0.00 0.00 60.37 59.32 3ise h HIS 28 Cb 0.28 -0.11 0.00 0.00 1.06 0.00 0.00 27.41 28.63 3ise h HIS 28 CO 0.02 0.59 -0.05 1.03 0.86 0.00 0.00 177.93 180.37 3ise h SER 29 N 0.37 -0.12 0.31 2.45 0.87 -0.03 0.76 113.55 118.16 3ise h SER 29 Ca 0.06 -0.29 -0.03 0.00 -1.23 0.00 0.00 61.79 60.31 3ise h SER 29 Cb 0.56 0.03 -0.00 0.00 -0.44 0.00 0.00 62.40 62.55 3ise h SER 29 CO 0.04 0.23 -0.12 0.03 -0.53 0.00 0.00 176.83 176.48 3ise h ARG 30 N -0.50 0.00 -0.01 2.24 -0.00 -0.93 -1.10 114.38 114.09 3ise h ARG 30 Ca -0.01 0.00 -0.03 0.00 -0.50 0.00 0.00 59.98 59.44 3ise h ARG 30 Cb 0.40 0.00 0.00 0.00 0.00 0.00 0.00 29.97 30.38 3ise h ARG 30 CO 0.02 0.12 -0.10 0.52 0.00 0.00 0.00 179.97 180.53 3ise h MET 31 N 0.00 0.08 -0.89 0.04 2.86 -0.43 -1.76 114.93 114.83 3ise h MET 31 Ca -0.00 -0.08 0.16 0.00 -2.06 0.00 0.00 59.70 57.73 3ise h MET 31 Cb 0.31 0.02 -0.07 0.00 0.06 0.00 0.00 31.60 31.92 3ise h MET 31 CO 0.02 0.81 0.58 -1.49 1.06 0.00 0.00 176.91 177.88 3ise h TRP 32 N -0.62 0.74 -0.34 -0.22 6.55 -0.52 -1.59 115.95 119.95 3ise h TRP 32 Ca -0.01 0.02 -0.11 0.00 0.95 0.00 0.00 58.89 59.74 3ise h TRP 32 Cb 0.84 -0.23 -0.01 0.00 -0.86 0.00 0.00 29.16 28.90 3ise h TRP 32 CO 0.18 0.24 -0.23 -0.91 -1.05 0.00 0.00 178.44 176.67 3ise h ASN 33 N 0.60 0.78 -0.29 -3.49 -0.26 -1.18 -0.01 115.58 111.73 3ise h ASN 33 Ca 0.46 -0.44 -0.00 0.00 -0.56 0.00 0.00 56.30 55.76 3ise h ASN 33 Cb 0.86 -0.22 -0.02 0.00 -1.06 0.00 0.00 38.32 37.89 3ise h ASN 33 CO -0.20 1.05 0.18 -0.78 -1.06 0.00 0.00 177.43 176.61 3ise h ASP 34 N 0.52 0.37 1.29 5.81 3.58 -0.41 -2.38 116.42 125.20 3ise h ASP 34 Ca 0.07 -0.02 0.00 0.00 0.42 0.00 0.00 57.03 57.50 3ise h ASP 34 Cb 0.79 -0.09 0.00 0.00 1.72 0.00 0.00 39.33 41.75 3ise h ASP 34 CO 0.06 0.29 -0.07 0.79 -2.88 0.00 0.00 179.24 177.43 3ise n TRP 35 N -4.46 0.68 -0.06 0.28 8.01 -0.70 -4.91 117.44 116.27 3ise n TRP 35 Ca 0.02 0.20 0.00 0.00 -1.31 0.00 0.00 57.50 56.40 3ise n TRP 35 Cb 0.09 -0.80 0.00 0.00 -2.01 0.00 0.00 31.31 28.59 3ise n TRP 35 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.69 177.09 3ise n GLY 36 N 1.36 0.97 2.92 6.99 0.00 -0.85 -5.01 105.19 111.56 3ise n GLY 36 Ca 0.06 -0.02 -0.40 0.00 0.00 0.00 0.00 46.02 45.66 3ise n GLY 36 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 3ise n LEU 37 N 0.00 5.88 0.13 0.99 4.77 -0.07 -4.38 117.00 124.31 3ise n LEU 37 Ca 0.00 -5.25 0.01 0.00 -0.03 0.00 0.00 56.01 50.75 3ise n LEU 37 Cb 0.00 -1.17 0.00 0.00 -2.33 0.00 0.00 43.42 39.92 3ise n LEU 37 CO 0.00 1.74 0.40 0.11 -1.33 0.00 0.00 177.39 178.31 3ise h LYS 38 N 5.29 0.00 -0.51 3.23 1.57 -0.75 -0.82 116.57 124.58 3ise h LYS 38 Ca 0.20 0.00 -0.10 0.00 -1.87 0.00 0.00 60.65 58.88 3ise h LYS 38 Cb 0.64 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.93 3ise h LYS 38 CO 1.22 0.54 -0.07 -0.09 -0.57 0.00 0.00 179.45 180.48 3ise h ARG 39 N 0.00 0.95 0.10 3.15 2.43 -1.54 0.20 114.38 119.68 3ise h ARG 39 Ca -0.01 -0.34 -0.01 0.00 -0.81 0.00 0.00 59.98 58.81 3ise h ARG 39 Cb 1.43 -0.07 0.00 0.00 -0.42 0.00 0.00 29.97 30.92 3ise h ARG 39 CO 0.07 1.00 -0.05 -0.07 -1.51 0.00 0.00 179.97 179.41 3ise h LEU 40 N 0.82 -0.12 -0.95 3.80 3.38 -1.58 -2.78 115.31 117.88 3ise h LEU 40 Ca 0.14 -0.24 0.12 0.00 0.09 0.00 0.00 57.88 57.98 3ise h LEU 40 Cb 0.62 0.03 -0.14 0.00 0.09 0.00 0.00 40.66 41.26 3ise h LEU 40 CO 0.04 0.18 -0.49 1.23 0.09 0.00 0.00 178.44 179.50 3ise h GLY 41 N -0.42 -0.41 1.74 0.83 0.00 -0.96 -1.83 103.07 102.02 3ise h GLY 41 Ca -0.01 0.66 -0.03 0.00 0.00 0.00 0.00 47.33 47.94 3ise h GLY 41 CO 0.02 -0.08 0.01 0.00 0.00 0.00 0.00 176.54 176.49 3ise h ALA 42 N 0.89 1.60 0.04 3.60 0.00 -0.57 -1.77 119.26 123.05 3ise h ALA 42 Ca 0.24 -0.13 -0.24 0.00 0.00 0.00 0.00 54.91 54.77 3ise h ALA 42 Cb 0.51 -0.10 0.02 0.00 0.00 0.00 0.00 17.79 18.22 3ise h ALA 42 CO -0.93 0.30 -0.98 1.25 0.00 0.00 0.00 179.25 178.88 3ise h HIS 43 N 0.33 0.91 -0.85 0.00 6.17 -1.12 -2.84 115.15 117.74 3ise h HIS 43 Ca 0.08 -0.52 -0.03 0.00 0.71 0.00 0.00 60.37 60.60 3ise h HIS 43 Cb 0.21 -0.09 -0.04 0.00 2.52 0.00 0.00 27.41 30.01 3ise h HIS 43 CO 0.00 1.36 0.42 1.49 0.71 0.00 0.00 177.93 181.92 3ise h GLU 44 N 0.19 1.22 -0.47 5.26 4.57 -1.11 0.52 114.58 124.76 3ise h GLU 44 Ca -0.14 -0.17 0.03 0.00 -1.18 0.00 0.00 59.36 57.90 3ise h GLU 44 Cb 1.67 -0.22 -0.04 0.00 -0.16 0.00 0.00 28.75 30.00 3ise h GLU 44 CO 0.19 0.93 0.26 -0.92 -1.18 0.00 0.00 179.01 178.29 3ise h TYR 45 N 1.21 0.48 -0.18 0.92 3.20 -1.37 0.36 116.97 121.58 3ise h TYR 45 Ca 0.29 0.02 -0.08 0.00 3.14 0.00 0.00 58.73 62.10 3ise h TYR 45 Cb 0.10 -0.15 -0.01 0.00 1.54 0.00 0.00 36.73 38.21 3ise h TYR 45 CO 0.01 0.26 -0.24 0.45 -1.64 0.00 0.00 178.16 177.00 3ise h HIS 46 N 0.51 0.37 -0.46 -3.82 3.86 -1.04 0.72 115.15 115.29 3ise h HIS 46 Ca 0.20 -0.07 -0.01 0.00 -1.16 0.00 0.00 60.37 59.33 3ise h HIS 46 Cb 0.07 -0.09 -0.02 0.00 1.06 0.00 0.00 27.41 28.42 3ise h HIS 46 CO -0.08 0.56 0.25 0.93 0.86 0.00 0.00 177.93 180.45 3ise h GLU 47 N 0.30 0.65 0.11 2.45 4.39 -0.00 -0.60 114.58 121.88 3ise h GLU 47 Ca 0.05 -0.08 0.00 0.00 0.34 0.00 0.00 59.36 59.67 3ise h GLU 47 Cb 0.59 -0.13 -0.01 0.00 -0.10 0.00 0.00 28.75 29.11 3ise h GLU 47 CO 0.04 0.51 -0.09 1.03 -1.16 0.00 0.00 179.01 179.34 3ise h SER 48 N 0.61 -0.24 -0.44 1.42 0.87 0.36 -1.92 113.55 114.20 3ise h SER 48 Ca 0.16 0.02 0.02 0.00 -1.23 0.00 0.00 61.79 60.77 3ise h SER 48 Cb 0.05 0.08 -0.03 0.00 -0.44 0.00 0.00 62.40 62.06 3ise h SER 48 CO -0.03 -0.15 0.25 0.40 -0.53 0.00 0.00 176.83 176.78 3ise h ILE 49 N -0.22 1.03 -0.96 2.23 1.08 -0.81 -1.52 117.51 118.35 3ise h ILE 49 Ca -0.00 -0.17 0.14 0.00 -0.39 0.00 0.00 64.86 64.43 3ise h ILE 49 Cb 0.20 0.47 -0.09 0.00 -3.07 0.00 0.00 36.82 34.33 3ise h ILE 49 CO -0.01 0.09 0.58 0.44 -0.69 0.00 0.00 178.15 178.56 3ise h ASP 50 N 0.51 0.81 -0.57 1.72 3.32 -0.92 -0.90 116.42 120.38 3ise h ASP 50 Ca 0.18 0.07 -0.09 0.00 0.02 0.00 0.00 57.03 57.20 3ise h ASP 50 Cb 0.03 -0.09 -0.02 0.00 0.22 0.00 0.00 39.33 39.48 3ise h ASP 50 CO -0.09 0.39 -0.01 -0.33 -1.72 0.00 0.00 179.24 177.48 3ise h GLU 51 N 0.86 1.01 -0.63 3.56 4.39 -0.64 -2.01 114.58 121.11 3ise h GLU 51 Ca 0.50 -0.32 0.12 0.00 0.34 0.00 0.00 59.36 60.00 3ise h GLU 51 Cb 0.60 -0.09 -0.04 0.00 -0.10 0.00 0.00 28.75 29.12 3ise h GLU 51 CO -0.31 1.00 0.43 0.52 -1.16 0.00 0.00 179.01 179.50 3ise h MET 52 N 0.89 0.33 -0.01 2.33 2.86 -0.22 -0.99 114.93 120.13 3ise h MET 52 Ca 0.16 -0.02 -0.21 0.00 -2.06 0.00 0.00 59.70 57.57 3ise h MET 52 Cb 0.55 -0.07 -0.00 0.00 0.06 0.00 0.00 31.60 32.14 3ise h MET 52 CO 0.03 0.22 -0.90 0.87 1.06 0.00 0.00 176.91 178.19 3ise h LYS 53 N 0.34 0.33 -0.47 1.72 1.57 -0.59 -2.71 116.57 116.76 3ise h LYS 53 Ca 0.30 -0.35 -0.04 0.00 -1.87 0.00 0.00 60.65 58.69 3ise h LYS 53 Cb 0.72 0.10 -0.02 0.00 0.08 0.00 0.00 32.23 33.11 3ise h LYS 53 CO -0.08 1.04 0.14 0.45 -0.57 0.00 0.00 179.45 180.43 3ise h HIS 54 N 0.19 0.76 -0.27 -1.35 3.86 -0.95 -1.53 115.15 115.87 3ise h HIS 54 Ca -0.06 -0.08 0.05 0.00 -1.16 0.00 0.00 60.37 59.12 3ise h HIS 54 Cb 1.53 -0.22 -0.08 0.00 1.06 0.00 0.00 27.41 29.70 3ise h HIS 54 CO 0.05 0.68 -0.46 0.00 0.86 0.00 0.00 177.93 179.06 3ise h ALA 55 N 0.99 -0.61 -0.35 2.45 0.00 -1.19 0.61 119.26 121.16 3ise h ALA 55 Ca 0.15 0.01 0.06 0.00 0.00 0.00 0.00 54.91 55.13 3ise h ALA 55 Cb 0.29 0.91 -0.06 0.00 0.00 0.00 0.00 17.79 18.93 3ise h ALA 55 CO -0.00 -0.95 -0.01 0.22 0.00 0.00 0.00 179.25 178.51 3ise h ASP 56 N -0.44 -0.16 -0.90 0.00 3.58 -1.36 0.28 116.42 117.42 3ise h ASP 56 Ca 0.09 0.08 0.13 0.00 0.42 0.00 0.00 57.03 57.75 3ise h ASP 56 Cb 0.62 0.15 -0.09 0.00 1.72 0.00 0.00 39.33 41.73 3ise h ASP 56 CO -0.50 -0.04 0.52 0.11 -2.88 0.00 0.00 179.24 176.45 3ise h LYS 57 N 0.09 0.77 -0.05 0.28 1.79 -0.62 -0.57 116.57 118.27 3ise h LYS 57 Ca 0.17 -0.05 -0.03 0.00 -2.18 0.00 0.00 60.65 58.56 3ise h LYS 57 Cb 0.24 -0.17 0.00 0.00 -1.58 0.00 0.00 32.23 30.71 3ise h LYS 57 CO -0.29 0.51 -0.10 -0.07 -1.08 0.00 0.00 179.45 178.42 3ise h LEU 58 N 0.79 0.17 -0.65 2.94 3.38 0.18 -1.97 115.31 120.15 3ise h LEU 58 Ca 0.46 -0.57 0.13 0.00 0.09 0.00 0.00 57.88 57.98 3ise h LEU 58 Cb 0.53 -0.05 -0.09 0.00 0.09 0.00 0.00 40.66 41.14 3ise h LEU 58 CO -0.30 0.71 0.16 0.40 0.09 0.00 0.00 178.44 179.50 3ise h ILE 59 N -0.37 0.61 0.09 1.22 2.04 -0.90 0.12 117.51 120.32 3ise h ILE 59 Ca 0.00 -0.10 -0.00 0.00 1.00 0.00 0.00 64.86 65.76 3ise h ILE 59 Cb 0.69 0.30 0.00 0.00 -0.74 0.00 0.00 36.82 37.07 3ise h ILE 59 CO 0.02 0.05 -0.04 -0.33 0.00 0.00 0.00 178.15 177.85 3ise h GLU 60 N 0.28 -0.11 0.18 2.37 5.08 -0.93 -1.98 114.58 119.47 3ise h GLU 60 Ca 0.35 0.01 0.01 0.00 -1.00 0.00 0.00 59.36 58.73 3ise h GLU 60 Cb 0.54 0.03 -0.02 0.00 0.50 0.00 0.00 28.75 29.79 3ise h GLU 60 CO -0.43 -0.03 -0.24 -0.09 -1.00 0.00 0.00 179.01 177.23 3ise h ARG 61 N -0.17 -0.45 -0.47 2.33 9.65 -0.89 -2.01 114.38 122.36 3ise h ARG 61 Ca -0.01 0.03 0.09 0.00 -1.10 0.00 0.00 59.98 58.99 3ise h ARG 61 Cb 0.14 0.10 -0.08 0.00 -1.39 0.00 0.00 29.97 28.74 3ise h ARG 61 CO 0.02 -0.30 -0.05 0.82 2.80 0.00 0.00 179.97 183.26 3ise h ILE 62 N -0.47 0.59 -0.60 1.20 2.04 -0.66 -0.25 117.51 119.36 3ise h ILE 62 Ca 0.01 -0.02 0.06 0.00 1.00 0.00 0.00 64.86 65.91 3ise h ILE 62 Cb 0.46 0.52 -0.04 0.00 -0.74 0.00 0.00 36.82 37.03 3ise h ILE 62 CO -0.09 0.01 0.40 -0.07 0.00 0.00 0.00 178.15 178.40 3ise h LEU 63 N 0.07 0.50 -0.31 1.44 -0.00 -1.07 -0.96 115.31 114.96 3ise h LEU 63 Ca 0.23 0.00 -0.19 0.00 -0.00 0.00 0.00 57.88 57.92 3ise h LEU 63 Cb 0.36 -0.10 0.00 0.00 -0.00 0.00 0.00 40.66 40.91 3ise h LEU 63 CO -0.43 0.32 -0.67 0.15 -0.00 0.00 0.00 178.44 177.81 3ise h PHE 64 N 0.56 0.91 0.00 1.13 3.57 -0.35 -1.29 116.94 121.47 3ise h PHE 64 Ca 0.26 -0.37 0.00 0.00 3.53 0.00 0.00 57.97 61.39 3ise h PHE 64 Cb 0.30 -0.15 0.00 0.00 2.79 0.00 0.00 35.95 38.88 3ise h PHE 64 CO -0.00 1.16 0.00 1.28 -2.23 0.00 0.00 178.31 178.52 3ise n LEU 65 N -3.94 0.00 -1.38 0.59 4.77 -0.49 -4.88 117.00 111.67 3ise n LEU 65 Ca -0.05 0.00 -0.12 0.00 -0.03 0.00 0.00 56.01 55.81 3ise n LEU 65 Cb 0.68 0.00 -0.00 0.00 -2.33 0.00 0.00 43.42 41.77 3ise n LEU 65 CO 0.50 0.00 -0.13 -0.62 -1.33 0.00 0.00 177.39 175.81 3ise n GLU 66 N -0.75 -1.16 -1.00 3.23 1.02 -0.49 -4.11 120.64 117.40 3ise n GLU 66 Ca 0.10 0.56 0.00 0.00 -0.02 0.00 0.00 57.16 57.79 3ise n GLU 66 Cb 0.05 -4.68 0.00 0.00 -0.02 0.00 0.00 31.44 26.78 3ise n GLU 66 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3ise n GLY 67 N -1.03 2.30 2.94 0.62 0.00 -0.43 -5.01 105.19 104.57 3ise n GLY 67 Ca -0.13 -2.13 -0.31 0.00 0.00 0.00 0.00 46.02 43.46 3ise n GLY 67 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3ise s LEU 68 N 0.00 3.09 0.30 0.99 1.43 -1.26 -4.47 118.68 118.75 3ise s LEU 68 Ca 0.00 -1.48 -0.30 0.00 -1.03 0.00 0.00 54.13 51.32 3ise s LEU 68 Cb 0.00 -1.27 -0.12 0.00 0.03 0.00 0.00 46.19 44.83 3ise s LEU 68 CO 0.00 -0.29 1.58 -2.65 0.23 0.00 0.00 176.35 175.23 3ise n PRO 69 N 4.58 2.68 -3.43 1.29 -0.02 -1.26 -4.97 135.00 133.87 3ise n PRO 69 Ca -0.07 0.95 -0.44 0.00 -2.02 0.00 0.00 63.50 61.92 3ise n PRO 69 Cb 0.43 -2.73 -0.07 0.00 -0.02 0.00 0.00 33.50 31.12 3ise n PRO 69 CO 0.00 0.00 0.00 1.21 1.98 0.00 0.00 175.50 178.69 3ise s ASN 70 N 0.45 5.96 0.00 2.55 3.84 -1.26 -4.88 114.94 121.60 3ise s ASN 70 Ca 0.63 -1.85 0.20 0.00 0.21 0.00 0.00 52.86 52.06 3ise s ASN 70 Cb -0.50 -2.11 0.49 0.00 -0.55 0.00 0.00 41.25 38.58 3ise s ASN 70 CO 0.49 -0.78 1.42 0.18 -2.79 0.00 0.00 177.10 175.62 3ise n LEU 71 N 5.08 3.55 -0.07 3.21 4.32 -1.26 -4.61 117.00 127.23 3ise n LEU 71 Ca -0.11 -1.79 -0.08 0.00 -0.02 0.00 0.00 56.01 54.01 3ise n LEU 71 Cb 0.40 -0.35 -0.05 0.00 -1.62 0.00 0.00 43.42 41.81 3ise n LEU 71 CO 0.49 0.84 -0.15 -0.61 -1.22 0.00 0.00 177.39 176.74 3ise h GLN 72 N 3.92 0.00 -6.55 3.23 5.75 -2.02 -3.45 115.11 115.99 3ise h GLN 72 Ca 0.00 0.00 -0.57 0.00 -0.15 0.00 0.00 58.65 57.93 3ise h GLN 72 Cb 0.93 0.00 -0.05 0.00 1.07 0.00 0.00 27.48 29.42 3ise h GLN 72 CO 0.00 0.36 1.05 -0.51 -2.65 0.00 0.00 178.83 177.08 3ise s ASP 73 N -5.97 6.38 -0.26 -0.69 1.01 -1.26 -4.97 116.67 110.91 3ise s ASP 73 Ca -0.14 0.80 -0.05 0.00 0.71 0.00 0.00 52.55 53.88 3ise s ASP 73 Cb 0.01 -2.54 0.01 0.00 1.01 0.00 0.00 42.92 41.41 3ise s ASP 73 CO 0.30 -1.40 0.01 -0.22 0.21 0.00 0.00 175.17 174.07 3ise s LEU 74 N 5.29 3.44 0.00 1.23 2.96 -1.26 -4.94 118.68 125.40 3ise s LEU 74 Ca 0.60 -0.69 0.00 0.00 -0.22 0.00 0.00 54.13 53.82 3ise s LEU 74 Cb -0.13 -1.78 0.00 0.00 0.50 0.00 0.00 46.19 44.78 3ise s LEU 74 CO 0.32 -0.13 0.00 0.61 -1.32 0.00 0.00 176.35 175.83 3ise n GLY 75 N 4.79 -2.74 3.62 7.98 0.00 -1.26 -4.96 105.19 112.62 3ise n GLY 75 Ca -0.16 -1.34 -0.42 0.00 0.00 0.00 0.00 46.02 44.10 3ise n GLY 75 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3ise s LYS 76 N -1.28 4.02 0.21 1.61 2.47 -1.26 -4.97 119.74 120.54 3ise s LYS 76 Ca 0.00 0.71 -0.30 0.00 -1.56 0.00 0.00 55.97 54.82 3ise s LYS 76 Cb 0.00 -3.71 -0.08 0.00 -1.46 0.00 0.00 37.83 32.58 3ise s LYS 76 CO 0.00 -0.66 1.09 -0.51 0.16 0.00 0.00 175.35 175.42 3ise s LEU 77 N 3.00 4.52 -0.54 5.43 1.02 -1.26 -5.00 118.68 125.85 3ise s LEU 77 Ca 0.34 2.12 -0.16 0.00 0.02 0.00 0.00 54.13 56.45 3ise s LEU 77 Cb -0.14 -3.61 0.13 0.00 0.02 0.00 0.00 46.19 42.58 3ise s LEU 77 CO 0.12 -0.17 0.50 -0.76 0.02 0.00 0.00 176.35 176.06 3ise s LEU 78 N -0.68 6.13 -0.39 1.79 1.43 -1.26 -5.04 118.68 120.67 3ise s LEU 78 Ca 0.48 -1.75 -0.13 0.00 -1.03 0.00 0.00 54.13 51.70 3ise s LEU 78 Cb -0.30 -2.21 0.02 0.00 0.03 0.00 0.00 46.19 43.73 3ise s LEU 78 CO 0.36 -0.86 0.24 -0.63 0.23 0.00 0.00 176.35 175.69 3ise s ILE 79 N 1.64 4.86 1.01 -0.59 -1.09 -1.26 -4.78 121.20 120.99 3ise s ILE 79 Ca 0.03 -0.76 -0.14 0.00 -2.23 0.00 0.00 60.65 57.56 3ise s ILE 79 Cb -0.30 -3.70 0.19 0.00 -1.58 0.00 0.00 42.46 37.08 3ise s ILE 79 CO 0.03 -0.26 1.12 -0.83 -1.23 0.00 0.00 174.94 173.78 3ise s GLY 80 N 1.61 1.58 0.00 6.18 0.00 -1.26 -4.98 107.32 110.45 3ise s GLY 80 Ca 0.03 -0.59 0.00 0.00 0.00 0.00 0.00 44.72 44.17 3ise s GLY 80 CO 0.08 0.07 0.82 -1.84 0.00 0.00 0.00 173.10 172.24 3ise n GLU 81 N -4.14 1.91 -3.98 2.90 0.28 -1.26 -4.78 120.64 111.58 3ise n GLU 81 Ca 0.08 -1.16 -0.10 0.00 -0.16 0.00 0.00 57.16 55.82 3ise n GLU 81 Cb 0.59 -0.90 -0.04 0.00 1.43 0.00 0.00 31.44 32.52 3ise n GLU 81 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 177.13 177.51 3ise s ASN 82 N -0.68 0.09 0.42 -1.84 2.20 -1.26 -5.03 114.94 108.84 3ise s ASN 82 Ca 0.00 -1.03 0.12 0.00 -0.94 0.00 0.00 52.86 51.02 3ise s ASN 82 Cb 0.00 0.65 0.97 0.00 -2.00 0.00 0.00 41.25 40.87 3ise s ASN 82 CO 0.00 -1.26 1.96 0.74 -2.94 0.00 0.00 177.10 175.60 3ise h THR 83 N 2.17 0.89 -0.01 0.54 2.02 -1.98 0.20 112.91 116.74 3ise h THR 83 Ca -0.26 -0.17 -0.04 0.00 0.77 0.00 0.00 66.41 66.71 3ise h THR 83 Cb 1.25 0.37 0.00 0.00 -1.74 0.00 0.00 68.15 68.03 3ise h THR 83 CO 0.35 0.09 -0.15 -0.61 0.37 0.00 0.00 175.52 175.58 3ise h GLN 84 N 0.49 0.12 -0.33 6.66 4.15 -1.99 -2.23 115.11 121.98 3ise h GLN 84 Ca 0.31 -0.11 -0.01 0.00 0.77 0.00 0.00 58.65 59.61 3ise h GLN 84 Cb 0.56 0.03 -0.02 0.00 0.21 0.00 0.00 27.48 28.27 3ise h GLN 84 CO -0.10 0.82 0.18 0.93 -1.93 0.00 0.00 178.83 178.74 3ise h GLU 85 N -0.54 0.45 -0.35 1.69 5.08 -1.77 -0.62 114.58 118.53 3ise h GLU 85 Ca -0.01 -0.05 0.07 0.00 -1.00 0.00 0.00 59.36 58.36 3ise h GLU 85 Cb 0.86 -0.09 -0.07 0.00 0.50 0.00 0.00 28.75 29.96 3ise h GLU 85 CO 0.03 0.38 -0.08 0.52 -1.00 0.00 0.00 179.01 178.86 3ise h MET 86 N 0.41 0.01 -0.81 2.33 2.86 -0.72 0.17 114.93 119.18 3ise h MET 86 Ca 0.12 -0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 57.75 3ise h MET 86 Cb 0.05 -0.00 -0.04 0.00 0.06 0.00 0.00 31.60 31.67 3ise h MET 86 CO -0.02 0.01 0.50 -0.07 1.06 0.00 0.00 176.91 178.38 3ise h LEU 87 N 0.01 0.96 -0.12 1.22 3.38 -1.12 -2.37 115.31 117.27 3ise h LEU 87 Ca 0.17 -0.06 -0.01 0.00 0.09 0.00 0.00 57.88 58.08 3ise h LEU 87 Cb 0.26 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.76 3ise h LEU 87 CO -0.35 0.74 0.05 -0.61 0.09 0.00 0.00 178.44 178.35 3ise h GLN 88 N 1.11 0.17 -0.80 1.13 5.75 0.03 -2.39 115.11 120.11 3ise h GLN 88 Ca 0.29 -0.03 0.15 0.00 -0.15 0.00 0.00 58.65 58.92 3ise h GLN 88 Cb -0.06 -0.03 -0.06 0.00 1.07 0.00 0.00 27.48 28.40 3ise h GLN 88 CO -0.06 0.26 0.53 0.00 -2.65 0.00 0.00 178.83 176.91 3ise h ASP 90 N 0.49 0.84 -0.51 0.00 5.19 -1.22 -2.01 116.42 119.19 3ise h ASP 90 Ca 0.40 -0.51 -0.11 0.00 -0.62 0.00 0.00 57.03 56.19 3ise h ASP 90 Cb 0.85 -0.24 -0.02 0.00 0.18 0.00 0.00 39.33 40.09 3ise h ASP 90 CO -0.15 1.29 -0.11 0.25 -3.12 0.00 0.00 179.24 177.41 3ise h LEU 91 N 0.51 1.00 -0.49 1.55 5.85 -0.72 -1.33 115.31 121.68 3ise h LEU 91 Ca -0.03 -0.33 -0.01 0.00 0.84 0.00 0.00 57.88 58.35 3ise h LEU 91 Cb 1.29 -0.27 -0.02 0.00 0.37 0.00 0.00 40.66 42.03 3ise h LEU 91 CO 0.14 1.11 0.25 0.78 -0.34 0.00 0.00 178.44 180.38 3ise h ASN 92 N 0.89 0.62 -0.81 1.25 2.35 -0.48 -1.65 115.58 117.76 3ise h ASN 92 Ca 0.14 -0.11 0.03 0.00 -0.55 0.00 0.00 56.30 55.81 3ise h ASN 92 Cb 0.67 -0.16 -0.05 0.00 0.05 0.00 0.00 38.32 38.83 3ise h ASN 92 CO 0.05 0.56 0.53 0.25 -1.65 0.00 0.00 177.43 177.16 3ise h LEU 93 N 0.65 0.86 0.00 1.61 5.85 -1.05 -1.97 115.31 121.25 3ise h LEU 93 Ca 0.17 -0.01 -0.10 0.00 0.84 0.00 0.00 57.88 58.77 3ise h LEU 93 Cb 0.08 -0.20 -0.02 0.00 0.37 0.00 0.00 40.66 40.90 3ise h LEU 93 CO -0.02 0.59 -0.68 -0.33 -0.34 0.00 0.00 178.44 177.66 3ise h GLU 94 N 1.00 0.00 -0.10 1.25 4.39 -0.92 -1.40 114.58 118.79 3ise h GLU 94 Ca 0.32 0.00 -0.06 0.00 0.34 0.00 0.00 59.36 59.96 3ise h GLU 94 Cb 0.03 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 28.68 3ise h GLU 94 CO -0.09 0.40 -0.18 -0.07 -1.16 0.00 0.00 179.01 177.91 3ise h LEU 95 N 0.00 0.33 -0.31 1.33 3.38 -1.00 -0.76 115.31 118.28 3ise h LEU 95 Ca -0.04 -0.54 0.07 0.00 0.09 0.00 0.00 57.88 57.46 3ise h LEU 95 Cb 1.38 -0.10 -0.07 0.00 0.09 0.00 0.00 40.66 41.96 3ise h LEU 95 CO 0.05 0.81 -0.19 0.50 0.09 0.00 0.00 178.44 179.71 3ise h LYS 96 N -0.13 -0.15 -0.12 1.13 1.63 -1.38 -2.41 116.57 115.14 3ise h LYS 96 Ca 0.01 0.01 -0.13 0.00 -0.85 0.00 0.00 60.65 59.68 3ise h LYS 96 Cb 0.75 0.03 -0.01 0.00 -0.60 0.00 0.00 32.23 32.40 3ise h LYS 96 CO 0.04 -0.10 -0.52 0.00 -3.45 0.00 0.00 179.45 175.43 3ise h ALA 97 N 1.04 0.91 -0.68 5.00 0.00 -1.10 -1.66 119.26 122.76 3ise h ALA 97 Ca 0.16 -0.49 -0.02 0.00 0.00 0.00 0.00 54.91 54.56 3ise h ALA 97 Cb 0.40 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.07 3ise h ALA 97 CO -0.40 0.67 0.33 1.15 0.00 0.00 0.00 179.25 181.00 3ise h THR 98 N 0.25 1.23 -0.00 0.00 2.02 -1.15 -2.29 112.91 112.96 3ise h THR 98 Ca 0.01 -0.63 -0.00 0.00 0.77 0.00 0.00 66.41 66.55 3ise h THR 98 Cb 1.00 0.39 -0.00 0.00 -1.74 0.00 0.00 68.15 67.80 3ise h THR 98 CO 0.08 0.26 0.00 0.50 0.37 0.00 0.00 175.52 176.74 3ise h LYS 99 N 0.94 0.00 0.00 6.66 3.64 -0.78 -2.10 116.57 124.93 3ise h LYS 99 Ca 0.23 -0.00 -0.04 0.00 -1.27 0.00 0.00 60.65 59.58 3ise h LYS 99 Cb 0.11 -0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 31.93 3ise h LYS 99 CO -0.03 0.12 -0.18 -0.44 -2.27 0.00 0.00 179.45 176.65 3ise h ASP 100 N -0.12 0.00 -0.05 4.20 3.32 -1.49 -2.06 116.42 120.22 3ise h ASP 100 Ca 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.04 3ise h ASP 100 Cb 0.12 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 39.67 3ise h ASP 100 CO -0.00 0.18 0.00 -0.07 -1.72 0.00 0.00 179.24 177.63 3ise h LEU 101 N 0.00 0.08 -1.12 1.55 4.07 -1.25 -2.10 115.31 116.54 3ise h LEU 101 Ca -0.00 -0.28 0.03 0.00 0.08 0.00 0.00 57.88 57.71 3ise h LEU 101 Cb 0.47 -0.02 -0.05 0.00 1.08 0.00 0.00 40.66 42.14 3ise h LEU 101 CO 0.02 0.34 0.60 0.03 -1.08 0.00 0.00 178.44 178.35 3ise h ARG 102 N -0.18 1.12 0.00 1.13 3.08 -0.98 -1.17 114.38 117.37 3ise h ARG 102 Ca 0.01 -0.07 -0.09 0.00 0.07 0.00 0.00 59.98 59.91 3ise h ARG 102 Cb 0.30 -0.25 -0.01 0.00 0.08 0.00 0.00 29.97 30.08 3ise h ARG 102 CO 0.00 0.74 -0.43 0.93 -1.07 0.00 0.00 179.97 180.14 3ise h GLU 103 N 1.15 0.00 0.06 0.04 5.08 -1.27 -1.97 114.58 117.68 3ise h GLU 103 Ca 0.35 0.00 -0.25 0.00 -1.00 0.00 0.00 59.36 58.46 3ise h GLU 103 Cb -0.01 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.22 3ise h GLU 103 CO -0.10 0.43 -1.19 0.00 -1.00 0.00 0.00 179.01 177.16 3ise h ALA 104 N 1.57 0.26 -0.12 3.43 0.00 -0.97 -3.13 119.26 120.29 3ise h ALA 104 Ca -0.00 -0.95 -0.01 0.00 0.00 0.00 0.00 54.91 53.95 3ise h ALA 104 Cb 0.78 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.54 3ise h ALA 104 CO 0.06 1.14 0.04 0.82 0.00 0.00 0.00 179.25 181.31 3ise h ILE 105 N 0.04 1.17 -0.94 0.00 2.04 -0.99 -1.68 117.51 117.15 3ise h ILE 105 Ca -0.10 -0.53 0.15 0.00 1.00 0.00 0.00 64.86 65.38 3ise h ILE 105 Cb 1.89 1.30 -0.08 0.00 -0.74 0.00 0.00 36.82 39.19 3ise h ILE 105 CO 0.16 0.16 0.60 0.58 0.00 0.00 0.00 178.15 179.64 3ise h VAL 106 N 0.01 0.83 -0.06 1.67 2.07 -1.41 -1.71 116.25 117.65 3ise h VAL 106 Ca 0.04 -0.26 -0.23 0.00 0.82 0.00 0.00 66.70 67.06 3ise h VAL 106 Cb 0.21 -0.00 0.01 0.00 -1.52 0.00 0.00 31.29 29.99 3ise h VAL 106 CO -0.00 0.14 -0.89 -0.74 0.02 0.00 0.00 177.57 176.10 3ise h HIS 107 N 0.76 0.90 -0.90 1.57 -0.00 -1.47 -1.20 115.15 114.82 3ise h HIS 107 Ca 0.48 -0.45 -0.01 0.00 -0.00 0.00 0.00 60.37 60.40 3ise h HIS 107 Cb 0.71 -0.12 -0.04 0.00 -0.00 0.00 0.00 27.41 27.96 3ise h HIS 107 CO -0.00 1.27 0.53 0.00 -0.00 0.00 0.00 177.93 179.72 3ise h GLU 109 N 1.25 -0.44 -0.64 0.00 4.57 -1.31 0.36 114.58 118.37 3ise h GLU 109 Ca 0.32 0.03 0.11 0.00 -1.18 0.00 0.00 59.36 58.65 3ise h GLU 109 Cb -0.02 0.10 -0.08 0.00 -0.16 0.00 0.00 28.75 28.59 3ise h GLU 109 CO -0.06 -0.30 0.20 0.37 -1.18 0.00 0.00 179.01 178.04 3ise h GLN 110 N -0.46 0.33 -0.32 1.92 4.15 -0.94 -2.08 115.11 117.71 3ise h GLN 110 Ca -0.04 -0.02 0.00 0.00 0.77 0.00 0.00 58.65 59.36 3ise h GLN 110 Cb 0.36 -0.08 0.00 0.00 0.21 0.00 0.00 27.48 27.98 3ise h GLN 110 CO 0.06 0.22 0.00 1.33 -1.93 0.00 0.00 178.83 178.51 3ise n VAL 111 N -5.06 0.41 -1.71 2.39 0.24 -0.48 -4.95 118.33 109.17 3ise n VAL 111 Ca 0.10 -0.56 -0.08 0.00 -2.04 0.00 0.00 64.34 61.75 3ise n VAL 111 Cb 0.33 0.60 -0.02 0.00 -1.47 0.00 0.00 33.84 33.28 3ise n VAL 111 CO 0.00 0.00 0.00 1.41 -2.14 0.00 0.00 176.83 176.10 3ise n HIS 112 N 0.90 -0.20 -2.51 6.34 8.25 0.95 -4.94 115.22 124.01 3ise n HIS 112 Ca 0.17 0.00 -0.43 0.00 -0.26 0.00 0.00 57.72 57.21 3ise n HIS 112 Cb 0.46 -1.93 0.01 0.00 1.12 0.00 0.00 29.99 29.64 3ise n HIS 112 CO 0.00 0.00 0.00 -3.47 0.64 0.00 0.00 176.34 173.51 3ise n ASP 113 N 0.54 5.63 -0.29 0.41 -0.08 0.60 -4.81 116.55 118.56 3ise n ASP 113 Ca -0.09 -3.21 0.06 0.00 -1.51 0.00 0.00 54.79 50.04 3ise n ASP 113 Cb 0.43 -1.41 0.20 0.00 2.34 0.00 0.00 41.12 42.68 3ise n ASP 113 CO 0.00 0.00 0.00 1.88 0.12 0.00 0.00 177.20 179.20 3ise h TYR 114 N 5.57 0.75 -0.43 -0.67 0.05 -1.92 -0.91 116.97 119.41 3ise h TYR 114 Ca 0.35 0.03 -0.04 0.00 0.05 0.00 0.00 58.73 59.13 3ise h TYR 114 Cb 0.60 -0.21 -0.02 0.00 1.01 0.00 0.00 36.73 38.11 3ise h TYR 114 CO 1.20 0.21 0.12 0.28 -1.05 0.00 0.00 178.16 178.93 3ise h VAL 115 N 0.64 1.22 0.00 -2.88 2.07 -1.97 -1.37 116.25 113.96 3ise h VAL 115 Ca 0.44 -0.75 -0.04 0.00 0.82 0.00 0.00 66.70 67.17 3ise h VAL 115 Cb 0.57 0.91 -0.01 0.00 -1.52 0.00 0.00 31.29 31.24 3ise h VAL 115 CO -0.33 0.27 -0.18 0.28 0.02 0.00 0.00 177.57 177.62 3ise h SER 116 N 0.55 0.00 -0.93 0.57 0.02 -1.95 -2.01 113.55 109.80 3ise h SER 116 Ca 0.14 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.09 3ise h SER 116 Cb 0.28 0.00 -0.05 0.00 0.14 0.00 0.00 62.40 62.78 3ise h SER 116 CO -0.00 0.18 0.59 -0.09 -1.14 0.00 0.00 176.83 176.37 3ise h ARG 117 N 0.00 1.24 -0.09 3.45 2.43 -0.56 -2.26 114.38 118.59 3ise h ARG 117 Ca -0.00 -0.09 -0.19 0.00 -0.81 0.00 0.00 59.98 58.88 3ise h ARG 117 Cb 0.33 -0.27 -0.00 0.00 -0.42 0.00 0.00 29.97 29.60 3ise h ARG 117 CO 0.02 0.84 -0.75 -0.44 -1.51 0.00 0.00 179.97 178.14 3ise h ASP 118 N 1.26 0.58 0.05 -3.80 5.19 -0.58 -1.66 116.42 117.47 3ise h ASP 118 Ca 0.34 -0.38 -0.00 0.00 -0.62 0.00 0.00 57.03 56.36 3ise h ASP 118 Cb -0.10 -0.17 0.00 0.00 0.18 0.00 0.00 39.33 39.23 3ise h ASP 118 CO -0.07 1.14 -0.03 0.25 -3.12 0.00 0.00 179.24 177.41 3ise h LEU 119 N 0.33 -0.06 -0.59 1.55 6.46 -1.37 -1.94 115.31 119.69 3ise h LEU 119 Ca -0.04 -0.07 -0.02 0.00 -0.12 0.00 0.00 57.88 57.63 3ise h LEU 119 Cb 1.33 0.02 -0.03 0.00 -0.73 0.00 0.00 40.66 41.25 3ise h LEU 119 CO 0.13 0.03 0.29 -0.07 -0.62 0.00 0.00 178.44 178.21 3ise h LEU 120 N -0.15 0.76 -0.63 2.25 3.38 -1.33 -1.88 115.31 117.71 3ise h LEU 120 Ca -0.01 -0.12 0.01 0.00 0.09 0.00 0.00 57.88 57.85 3ise h LEU 120 Cb 0.13 -0.20 -0.03 0.00 0.09 0.00 0.00 40.66 40.65 3ise h LEU 120 CO 0.01 0.67 0.41 0.50 0.09 0.00 0.00 178.44 180.13 3ise h LYS 121 N 0.80 0.81 -0.35 1.13 1.63 -1.22 0.25 116.57 119.63 3ise h LYS 121 Ca 0.20 -0.05 0.06 0.00 -0.85 0.00 0.00 60.65 60.01 3ise h LYS 121 Cb 0.10 -0.18 -0.05 0.00 -0.60 0.00 0.00 32.23 31.50 3ise h LYS 121 CO -0.03 0.54 0.05 -0.44 -3.45 0.00 0.00 179.45 176.11 3ise h ASP 122 N 0.83 -0.04 -0.72 4.20 3.32 -1.13 0.14 116.42 123.03 3ise h ASP 122 Ca 0.24 0.07 0.04 0.00 0.02 0.00 0.00 57.03 57.39 3ise h ASP 122 Cb -0.06 0.10 -0.05 0.00 0.22 0.00 0.00 39.33 39.54 3ise h ASP 122 CO -0.07 0.01 0.45 0.40 -1.72 0.00 0.00 179.24 178.31 3ise h ILE 123 N 0.16 1.08 0.68 0.35 2.04 -0.96 -2.32 117.51 118.54 3ise h ILE 123 Ca 0.17 -0.30 -0.03 0.00 1.00 0.00 0.00 64.86 65.70 3ise h ILE 123 Cb 0.21 0.14 0.01 0.00 -0.74 0.00 0.00 36.82 36.44 3ise h ILE 123 CO -0.24 0.16 -0.33 0.25 0.00 0.00 0.00 178.15 177.99 3ise h LEU 124 N 0.86 -0.78 -0.98 1.44 5.85 0.37 -0.65 115.31 121.42 3ise h LEU 124 Ca 0.29 0.03 0.20 0.00 0.84 0.00 0.00 57.88 59.24 3ise h LEU 124 Cb 0.05 0.20 -0.11 0.00 0.37 0.00 0.00 40.66 41.17 3ise h LEU 124 CO -0.12 -0.56 0.58 -0.08 -0.34 0.00 0.00 178.44 177.92 3ise h GLU 125 N -0.92 0.66 -0.13 1.25 4.81 -0.60 0.36 114.58 120.00 3ise h GLU 125 Ca -0.09 -0.04 -0.02 0.00 -0.13 0.00 0.00 59.36 59.07 3ise h GLU 125 Cb 0.70 -0.15 -0.00 0.00 0.63 0.00 0.00 28.75 29.93 3ise h GLU 125 CO 0.15 0.44 -0.00 1.03 -0.73 0.00 0.00 179.01 179.90 3ise h SER 126 N 0.68 0.23 -0.90 1.04 0.87 -1.07 -0.28 113.55 114.13 3ise h SER 126 Ca 0.59 -0.31 0.06 0.00 -1.23 0.00 0.00 61.79 60.90 3ise h SER 126 Cb 0.98 -0.06 -0.06 0.00 -0.44 0.00 0.00 62.40 62.82 3ise h SER 126 CO -0.42 0.49 0.58 -0.33 -0.53 0.00 0.00 176.83 176.63 3ise h GLU 127 N -0.03 0.99 -0.50 2.24 4.39 0.52 -0.70 114.58 121.49 3ise h GLU 127 Ca 0.04 -0.06 -0.08 0.00 0.34 0.00 0.00 59.36 59.60 3ise h GLU 127 Cb 0.37 -0.22 -0.02 0.00 -0.10 0.00 0.00 28.75 28.78 3ise h GLU 127 CO 0.01 0.65 -0.02 0.93 -1.16 0.00 0.00 179.01 179.42 3ise h GLU 128 N 1.02 0.85 -0.70 2.33 5.08 -0.05 -1.15 114.58 121.96 3ise h GLU 128 Ca 0.39 -0.25 -0.03 0.00 -1.00 0.00 0.00 59.36 58.47 3ise h GLU 128 Cb 0.20 -0.09 -0.03 0.00 0.50 0.00 0.00 28.75 29.32 3ise h GLU 128 CO -0.14 0.86 0.33 0.93 -1.00 0.00 0.00 179.01 179.98 3ise h GLU 129 N 0.78 1.00 -0.47 2.33 5.08 -0.05 -1.97 114.58 121.28 3ise h GLU 129 Ca 0.15 -0.14 -0.04 0.00 -1.00 0.00 0.00 59.36 58.33 3ise h GLU 129 Cb 0.50 -0.18 -0.02 0.00 0.50 0.00 0.00 28.75 29.54 3ise h GLU 129 CO 0.03 0.78 0.14 1.25 -1.00 0.00 0.00 179.01 180.20 3ise h HIS 130 N 0.99 0.70 -0.16 4.33 2.76 -0.62 -1.55 115.15 121.60 3ise h HIS 130 Ca 0.24 -0.05 -0.02 0.00 -2.20 0.00 0.00 60.37 58.35 3ise h HIS 130 Cb 0.12 -0.21 -0.01 0.00 1.55 0.00 0.00 27.41 28.86 3ise h HIS 130 CO 0.01 0.58 0.03 0.82 -1.30 0.00 0.00 177.93 178.08 3ise h ILE 131 N 0.68 1.21 -0.51 6.26 2.04 -0.51 -1.70 117.51 124.98 3ise h ILE 131 Ca 0.16 -0.66 0.10 0.00 1.00 0.00 0.00 64.86 65.46 3ise h ILE 131 Cb 0.22 1.35 -0.10 0.00 -0.74 0.00 0.00 36.82 37.54 3ise h ILE 131 CO -0.01 0.20 -0.15 -0.78 0.00 0.00 0.00 178.15 177.41 3ise h ASP 132 N 0.05 -0.54 -0.13 1.72 1.82 -0.88 0.21 116.42 118.67 3ise h ASP 132 Ca 0.05 0.16 0.05 0.00 -0.39 0.00 0.00 57.03 56.89 3ise h ASP 132 Cb 0.27 0.34 -0.05 0.00 0.68 0.00 0.00 39.33 40.57 3ise h ASP 132 CO 0.00 -0.19 -0.21 0.22 -1.61 0.00 0.00 179.24 177.45 3ise h TYR 133 N -0.03 -0.56 -0.10 0.28 3.20 -1.09 -1.11 116.97 117.56 3ise h TYR 133 Ca 0.24 0.03 -0.01 0.00 3.14 0.00 0.00 58.73 62.13 3ise h TYR 133 Cb 0.40 0.27 -0.00 0.00 1.54 0.00 0.00 36.73 38.93 3ise h TYR 133 CO -0.45 -0.29 0.01 -0.07 -1.64 0.00 0.00 178.16 175.72 3ise h LEU 134 N -0.27 0.16 -0.76 2.82 -0.00 -0.14 -0.54 115.31 116.58 3ise h LEU 134 Ca 0.10 -0.27 0.14 0.00 -0.00 0.00 0.00 57.88 57.84 3ise h LEU 134 Cb 0.42 -0.04 -0.09 0.00 -0.00 0.00 0.00 40.66 40.95 3ise h LEU 134 CO -0.29 0.39 0.32 -0.33 -0.00 0.00 0.00 178.44 178.53 3ise h GLU 135 N -0.08 0.47 -0.46 1.13 5.08 -0.66 -1.89 114.58 118.18 3ise h GLU 135 Ca 0.03 -0.03 -0.09 0.00 -1.00 0.00 0.00 59.36 58.27 3ise h GLU 135 Cb 0.30 -0.11 -0.02 0.00 0.50 0.00 0.00 28.75 29.43 3ise h GLU 135 CO 0.00 0.31 -0.06 1.15 -1.00 0.00 0.00 179.01 179.41 3ise h THR 136 N 0.48 1.27 -0.04 1.13 2.02 -0.72 0.18 112.91 117.23 3ise h THR 136 Ca 0.41 -1.15 0.01 0.00 0.77 0.00 0.00 66.41 66.45 3ise h THR 136 Cb 0.60 1.09 -0.01 0.00 -1.74 0.00 0.00 68.15 68.09 3ise h THR 136 CO -0.38 0.40 -0.01 1.56 0.37 0.00 0.00 175.52 177.45 3ise h GLN 137 N 0.68 -0.01 -0.66 6.66 1.08 -0.79 0.27 115.11 122.35 3ise h GLN 137 Ca 0.12 0.00 0.05 0.00 -1.45 0.00 0.00 58.65 57.37 3ise h GLN 137 Cb 0.58 0.00 -0.05 0.00 -0.05 0.00 0.00 27.48 27.96 3ise h GLN 137 CO 0.04 -0.00 0.38 -0.07 -0.95 0.00 0.00 178.83 178.22 3ise h LEU 138 N -0.01 0.57 -0.41 1.46 4.07 -1.13 0.31 115.31 120.17 3ise h LEU 138 Ca 0.02 0.02 0.07 0.00 0.08 0.00 0.00 57.88 58.08 3ise h LEU 138 Cb 0.04 -0.09 -0.06 0.00 1.08 0.00 0.00 40.66 41.62 3ise h LEU 138 CO -0.04 0.38 0.03 1.23 -1.08 0.00 0.00 178.44 178.96 3ise h GLY 139 N 0.71 0.44 1.02 0.83 0.00 -0.31 -3.00 103.07 102.76 3ise h GLY 139 Ca 0.29 0.02 0.00 0.00 0.00 0.00 0.00 47.33 47.64 3ise h GLY 139 CO -0.16 -0.08 0.60 1.41 0.00 0.00 0.00 176.54 178.31 3ise h LEU 140 N 0.15 1.12 -0.99 3.11 3.38 0.15 -0.42 115.31 121.81 3ise h LEU 140 Ca 0.20 -0.05 0.07 0.00 0.09 0.00 0.00 57.88 58.19 3ise h LEU 140 Cb 0.28 -0.28 -0.07 0.00 0.09 0.00 0.00 40.66 40.68 3ise h LEU 140 CO -0.31 0.84 0.64 0.40 0.09 0.00 0.00 178.44 180.10 3ise h ILE 141 N 1.30 1.09 0.27 1.22 2.04 -1.13 -0.82 117.51 121.48 3ise h ILE 141 Ca 0.35 -0.40 -0.01 0.00 1.00 0.00 0.00 64.86 65.79 3ise h ILE 141 Cb -0.10 -0.18 0.00 0.00 -0.74 0.00 0.00 36.82 35.80 3ise h ILE 141 CO -0.07 0.21 -0.13 1.56 0.00 0.00 0.00 178.15 179.72 3ise h GLN 142 N 1.17 -0.35 -0.13 2.37 1.08 -1.02 -0.01 115.11 118.21 3ise h GLN 142 Ca 0.43 0.02 -0.00 0.00 -1.45 0.00 0.00 58.65 57.65 3ise h GLN 142 Cb 0.17 0.08 -0.01 0.00 -0.05 0.00 0.00 27.48 27.67 3ise h GLN 142 CO -0.17 -0.03 0.06 0.87 -0.95 0.00 0.00 178.83 178.61 3ise h LYS 143 N -0.70 0.18 0.00 1.46 1.57 -0.81 -3.30 116.57 114.96 3ise h LYS 143 Ca -0.04 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.73 3ise h LYS 143 Cb 0.48 -0.04 0.00 0.00 0.08 0.00 0.00 32.23 32.75 3ise h LYS 143 CO 0.06 0.15 -0.32 1.33 -0.57 0.00 0.00 179.45 180.09 3ise n VAL 144 N -4.49 0.00 0.00 0.50 0.24 -0.34 -5.10 118.33 109.14 3ise n VAL 144 Ca -0.01 -0.35 0.00 0.00 -2.04 0.00 0.00 64.34 61.94 3ise n VAL 144 Cb 0.10 0.85 0.00 0.00 -1.47 0.00 0.00 33.84 33.33 3ise n VAL 144 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 3ise n GLY 145 N 1.42 -0.32 0.41 7.63 0.00 -0.02 -4.45 105.19 109.86 3ise n GLY 145 Ca 0.00 -1.45 -0.12 0.00 0.00 0.00 0.00 46.02 44.45 3ise n GLY 145 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 3ise h LEU 146 N 0.00 -1.48 -1.28 0.99 5.85 -1.90 -2.10 115.31 115.39 3ise h LEU 146 Ca 0.00 0.20 -0.07 0.00 0.84 0.00 0.00 57.88 58.85 3ise h LEU 146 Cb 0.00 0.61 -0.01 0.00 0.37 0.00 0.00 40.66 41.63 3ise h LEU 146 CO 0.00 -0.41 -0.28 1.05 -0.34 0.00 0.00 178.44 178.46 3ise h GLU 147 N -0.43 0.13 0.02 1.25 9.09 -1.93 -0.05 114.58 122.65 3ise h GLU 147 Ca 0.09 -0.04 -0.00 0.00 0.05 0.00 0.00 59.36 59.46 3ise h GLU 147 Cb 0.62 -0.01 0.00 0.00 -1.65 0.00 0.00 28.75 27.71 3ise h GLU 147 CO -0.49 0.40 -0.01 -0.91 0.05 0.00 0.00 179.01 178.05 3ise h ASN 148 N 0.12 -0.02 -0.71 3.06 4.21 -1.75 0.58 115.58 121.07 3ise h ASN 148 Ca 0.02 -0.24 0.06 0.00 1.21 0.00 0.00 56.30 57.34 3ise h ASN 148 Cb 0.56 0.00 -0.05 0.00 -1.12 0.00 0.00 38.32 37.71 3ise h ASN 148 CO 0.04 0.23 0.41 0.22 -1.29 0.00 0.00 177.43 177.04 3ise h TYR 149 N -0.27 0.76 0.12 1.19 3.20 -0.66 0.72 116.97 122.03 3ise h TYR 149 Ca -0.00 0.03 -0.01 0.00 3.14 0.00 0.00 58.73 61.89 3ise h TYR 149 Cb 0.26 -0.24 0.00 0.00 1.54 0.00 0.00 36.73 38.29 3ise h TYR 149 CO 0.01 0.38 -0.06 -0.07 -1.64 0.00 0.00 178.16 176.78 3ise h LEU 150 N 0.76 -0.13 -1.00 2.82 3.38 -0.97 -2.78 115.31 117.39 3ise h LEU 150 Ca 0.31 -0.21 0.21 0.00 0.09 0.00 0.00 57.88 58.29 3ise h LEU 150 Cb 0.17 0.03 -0.19 0.00 0.09 0.00 0.00 40.66 40.76 3ise h LEU 150 CO -0.17 0.13 -0.21 1.67 0.09 0.00 0.00 178.44 179.95 3ise n GLN 151 N -5.05 -0.09 0.00 1.13 7.27 0.19 0.11 117.38 120.95 3ise n GLN 151 Ca -0.09 1.55 0.04 0.00 0.07 0.00 0.00 57.00 58.57 3ise n GLN 151 Cb 0.18 -2.34 0.22 0.00 2.41 0.00 0.00 30.24 30.72 3ise n GLN 151 CO 0.00 0.00 0.00 0.43 0.07 0.00 0.00 177.06 177.56 3ise n SER 152 N -5.61 0.00 -0.09 1.69 7.64 0.20 -2.64 113.62 114.80 3ise n SER 152 Ca 0.17 -1.17 0.03 0.00 1.01 0.00 0.00 58.87 58.92 3ise n SER 152 Cb 0.53 0.00 0.05 0.00 -1.01 0.00 0.00 64.21 63.78 3ise n SER 152 CO 0.00 0.00 0.00 1.41 -3.01 0.00 0.00 175.04 173.44 3ise n HIS 153 N -0.67 0.00 -0.04 1.43 8.25 0.12 -4.77 115.22 119.55 3ise n HIS 153 Ca 0.06 -0.52 -0.14 0.00 -0.26 0.00 0.00 57.72 56.86 3ise n HIS 153 Cb 0.03 -0.08 -0.09 0.00 1.12 0.00 0.00 29.99 30.97 3ise n HIS 153 CO 0.00 0.00 0.00 0.52 0.64 0.00 0.00 176.34 177.50 3ise h MET 154 N 0.00 0.23 -6.19 -0.41 2.07 -1.38 -1.60 114.93 107.66 3ise h MET 154 Ca 0.00 -0.15 -0.53 0.00 -2.07 0.00 0.00 59.70 56.95 3ise h MET 154 Cb 0.87 0.02 -0.07 0.00 -1.87 0.00 0.00 31.60 30.55 3ise h MET 154 CO 0.00 0.75 -0.57 -1.01 1.07 0.00 0.00 176.91 177.14 3ise s HIS 155 N -3.94 2.87 -2.77 -0.22 3.76 -1.26 -2.09 115.29 111.63 3ise s HIS 155 Ca -0.15 -0.21 0.26 0.00 -0.15 0.00 0.00 55.06 54.81 3ise s HIS 155 Cb 0.03 -1.37 0.59 0.00 1.11 0.00 0.00 32.58 32.94 3ise s HIS 155 CO 0.73 0.51 1.49 0.39 -0.85 0.00 0.00 174.74 177.02