#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 2.23 0.18 1.61 2.03 -1.26 -4.88 116.55 116.47 3ise n ASP 4 Ca 0.00 1.12 0.04 0.00 0.52 0.00 0.00 54.79 56.47 3ise n ASP 4 Cb 0.00 -1.32 0.34 0.00 -0.72 0.00 0.00 41.12 39.43 3ise n ASP 4 CO 0.00 0.00 0.00 0.50 -1.92 0.00 0.00 177.20 175.78 3ise h LYS 5 N 4.61 0.00 0.00 -0.67 3.64 -2.00 -2.44 116.57 119.71 3ise h LYS 5 Ca -0.45 0.00 -0.16 0.00 -1.27 0.00 0.00 60.65 58.76 3ise h LYS 5 Cb 1.30 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 33.10 3ise h LYS 5 CO 0.79 0.40 -0.90 0.87 -2.27 0.00 0.00 179.45 178.34 3ise h LYS 6 N 0.00 0.00 -0.58 1.90 1.57 -2.00 -2.96 116.57 114.50 3ise h LYS 6 Ca -0.00 0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.75 3ise h LYS 6 Cb 0.84 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 33.13 3ise h LYS 6 CO 0.05 0.62 0.25 0.28 -0.57 0.00 0.00 179.45 180.08 3ise h VAL 7 N 0.00 1.22 -0.68 0.50 2.07 -1.88 -1.98 116.25 115.50 3ise h VAL 7 Ca -0.05 -0.67 -0.03 0.00 0.82 0.00 0.00 66.70 66.77 3ise h VAL 7 Cb 1.59 0.58 -0.03 0.00 -1.52 0.00 0.00 31.29 31.91 3ise h VAL 7 CO 0.08 0.26 0.31 0.40 0.02 0.00 0.00 177.57 178.64 3ise h ILE 8 N 0.79 1.23 -0.51 4.57 2.04 -1.46 -0.54 117.51 123.64 3ise h ILE 8 Ca 0.19 -0.68 -0.01 0.00 1.00 0.00 0.00 64.86 65.36 3ise h ILE 8 Cb 0.18 0.43 -0.02 0.00 -0.74 0.00 0.00 36.82 36.66 3ise h ILE 8 CO -0.02 0.28 0.26 1.56 0.00 0.00 0.00 178.15 180.23 3ise h GLN 9 N 0.95 0.72 -0.49 2.37 4.20 -1.45 -0.16 115.11 121.24 3ise h GLN 9 Ca 0.23 -0.09 0.04 0.00 0.06 0.00 0.00 58.65 58.88 3ise h GLN 9 Cb 0.15 -0.14 -0.04 0.00 0.30 0.00 0.00 27.48 27.75 3ise h GLN 9 CO -0.03 0.58 0.26 0.45 -0.67 0.00 0.00 178.83 179.42 3ise h HIS 10 N 0.68 0.48 -0.68 2.96 3.86 -0.93 -1.33 115.15 120.18 3ise h HIS 10 Ca 0.18 0.02 -0.03 0.00 -1.16 0.00 0.00 60.37 59.38 3ise h HIS 10 Cb 0.08 -0.14 -0.03 0.00 1.06 0.00 0.00 27.41 28.38 3ise h HIS 10 CO -0.01 0.24 0.32 -0.07 0.86 0.00 0.00 177.93 179.27 3ise h LEU 11 N 0.51 0.91 -1.87 2.43 3.38 -0.85 0.15 115.31 119.96 3ise h LEU 11 Ca 0.21 -0.14 -0.01 0.00 0.09 0.00 0.00 57.88 58.03 3ise h LEU 11 Cb 0.10 -0.23 -0.00 0.00 0.09 0.00 0.00 40.66 40.62 3ise h LEU 11 CO -0.14 0.80 -0.05 0.78 0.09 0.00 0.00 178.44 179.92 3ise h ASN 12 N 0.96 0.00 0.08 -0.43 2.35 -0.74 0.88 115.58 118.67 3ise h ASN 12 Ca 0.23 0.00 -0.23 0.00 -0.55 0.00 0.00 56.30 55.75 3ise h ASN 12 Cb 0.14 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.50 3ise h ASN 12 CO -0.03 0.05 -1.19 0.50 -1.65 0.00 0.00 177.43 175.11 3ise h LYS 13 N 0.00 0.16 -0.18 0.81 3.64 -0.00 -2.07 116.57 118.92 3ise h LYS 13 Ca -0.00 -0.28 0.04 0.00 -1.27 0.00 0.00 60.65 59.15 3ise h LYS 13 Cb 0.38 0.10 -0.04 0.00 -0.41 0.00 0.00 32.23 32.26 3ise h LYS 13 CO 0.01 1.13 -0.09 0.82 -2.27 0.00 0.00 179.45 179.05 3ise h ILE 14 N -0.54 0.72 -0.97 2.00 1.08 -0.70 -1.12 117.51 117.98 3ise h ILE 14 Ca -0.27 0.00 0.21 0.00 -0.39 0.00 0.00 64.86 64.41 3ise h ILE 14 Cb 1.57 0.72 -0.09 0.00 -3.07 0.00 0.00 36.82 35.94 3ise h ILE 14 CO -0.00 0.00 0.62 0.25 -0.69 0.00 0.00 178.15 178.33 3ise h LEU 15 N -0.07 0.58 -0.64 1.44 5.85 -0.88 -0.96 115.31 120.62 3ise h LEU 15 Ca 0.10 0.07 -0.11 0.00 0.84 0.00 0.00 57.88 58.78 3ise h LEU 15 Cb 0.22 -0.03 -0.02 0.00 0.37 0.00 0.00 40.66 41.20 3ise h LEU 15 CO -0.23 0.20 -0.17 1.23 -0.34 0.00 0.00 178.44 179.13 3ise h GLY 16 N 0.56 0.96 1.15 3.75 0.00 -0.48 -1.87 103.07 107.14 3ise h GLY 16 Ca 0.54 -0.80 -0.03 0.00 0.00 0.00 0.00 47.33 47.04 3ise h GLY 16 CO -0.28 0.73 0.34 3.43 0.00 0.00 0.00 176.54 180.75 3ise h ASN 17 N 0.78 1.00 -0.55 0.19 2.35 -0.56 -2.30 115.58 116.49 3ise h ASN 17 Ca 0.12 -0.13 -0.08 0.00 -0.55 0.00 0.00 56.30 55.66 3ise h ASN 17 Cb 0.70 -0.26 -0.02 0.00 0.05 0.00 0.00 38.32 38.79 3ise h ASN 17 CO 0.05 0.86 0.03 -0.33 -1.65 0.00 0.00 177.43 176.39 3ise h GLU 18 N 1.08 0.98 -0.36 0.81 4.39 -0.90 -1.87 114.58 118.71 3ise h GLU 18 Ca 0.26 -0.28 -0.04 0.00 0.34 0.00 0.00 59.36 59.63 3ise h GLU 18 Cb 0.15 -0.11 -0.02 0.00 -0.10 0.00 0.00 28.75 28.67 3ise h GLU 18 CO -0.03 0.95 0.04 -0.07 -1.16 0.00 0.00 179.01 178.74 3ise h LEU 19 N 0.91 0.51 -0.06 1.33 3.38 -0.91 0.13 115.31 120.61 3ise h LEU 19 Ca 0.17 -0.08 -0.01 0.00 0.09 0.00 0.00 57.88 58.05 3ise h LEU 19 Cb 0.49 -0.13 -0.00 0.00 0.09 0.00 0.00 40.66 41.10 3ise h LEU 19 CO 0.02 0.55 -0.01 0.40 0.09 0.00 0.00 178.44 179.49 3ise h ILE 20 N 0.53 1.27 -0.75 1.22 2.04 -1.13 -3.12 117.51 117.58 3ise h ILE 20 Ca 0.12 -0.85 -0.02 0.00 1.00 0.00 0.00 64.86 65.11 3ise h ILE 20 Cb 0.28 1.73 -0.04 0.00 -0.74 0.00 0.00 36.82 38.05 3ise h ILE 20 CO 0.00 0.23 0.39 0.00 0.00 0.00 0.00 178.15 178.78 3ise h ALA 21 N 0.69 1.29 0.09 1.87 0.00 -0.66 0.67 119.26 123.20 3ise h ALA 21 Ca 0.02 -0.12 0.01 0.00 0.00 0.00 0.00 54.91 54.81 3ise h ALA 21 Cb 0.37 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 17.85 3ise h ALA 21 CO 0.00 0.57 -0.12 0.82 0.00 0.00 0.00 179.25 180.52 3ise h ILE 22 N 1.04 0.72 -0.28 0.00 2.04 -0.74 -0.35 117.51 119.95 3ise h ILE 22 Ca 0.26 0.00 -0.13 0.00 1.00 0.00 0.00 64.86 66.00 3ise h ILE 22 Cb 0.05 0.72 -0.00 0.00 -0.74 0.00 0.00 36.82 36.85 3ise h ILE 22 CO -0.04 0.00 -0.32 0.78 0.00 0.00 0.00 178.15 178.57 3ise h ASN 23 N -0.25 0.77 -0.85 1.72 4.21 -1.41 -1.23 115.58 118.54 3ise h ASN 23 Ca 0.01 -0.49 0.02 0.00 1.21 0.00 0.00 56.30 57.06 3ise h ASN 23 Cb 0.26 -0.22 -0.04 0.00 -1.12 0.00 0.00 38.32 37.19 3ise h ASN 23 CO -0.06 1.10 0.56 -0.61 -1.29 0.00 0.00 177.43 177.13 3ise h GLN 24 N 0.45 1.09 0.20 0.81 4.15 -0.75 -1.64 115.11 119.43 3ise h GLN 24 Ca 0.04 -0.07 -0.31 0.00 0.77 0.00 0.00 58.65 59.08 3ise h GLN 24 Cb 0.90 -0.25 0.03 0.00 0.21 0.00 0.00 27.48 28.37 3ise h GLN 24 CO 0.08 0.72 -1.34 1.88 -1.93 0.00 0.00 178.83 178.24 3ise h TYR 25 N 1.13 0.97 -0.35 3.99 0.05 -1.03 -0.59 116.97 121.12 3ise h TYR 25 Ca 0.32 -0.67 0.06 0.00 0.05 0.00 0.00 58.73 58.49 3ise h TYR 25 Cb -0.09 -0.05 -0.06 0.00 1.01 0.00 0.00 36.73 37.54 3ise h TYR 25 CO -0.02 1.51 -0.00 0.35 -1.05 0.00 0.00 178.16 178.96 3ise h PHE 26 N 0.14 -0.03 -0.69 4.88 3.04 -1.04 0.35 116.94 123.60 3ise h PHE 26 Ca -0.23 0.03 -0.03 0.00 3.98 0.00 0.00 57.97 61.72 3ise h PHE 26 Cb 2.04 0.07 -0.03 0.00 2.56 0.00 0.00 35.95 40.58 3ise h PHE 26 CO 0.13 -0.07 0.30 1.25 -2.02 0.00 0.00 178.31 177.90 3ise h LEU 27 N 0.09 0.93 -0.82 0.59 5.85 -1.28 -1.08 115.31 119.59 3ise h LEU 27 Ca 0.17 -0.15 -0.00 0.00 0.84 0.00 0.00 57.88 58.73 3ise h LEU 27 Cb 0.24 -0.24 -0.04 0.00 0.37 0.00 0.00 40.66 40.99 3ise h LEU 27 CO -0.29 0.82 0.50 0.45 -0.34 0.00 0.00 178.44 179.59 3ise h HIS 28 N 0.97 1.07 -0.54 1.25 3.86 -0.05 -0.62 115.15 121.09 3ise h HIS 28 Ca 0.23 0.00 0.03 0.00 -1.16 0.00 0.00 60.37 59.48 3ise h HIS 28 Cb 0.17 -0.35 -0.04 0.00 1.06 0.00 0.00 27.41 28.25 3ise h HIS 28 CO 0.01 0.71 0.32 1.03 0.86 0.00 0.00 177.93 180.85 3ise h SER 29 N 1.12 0.50 1.55 2.45 0.87 0.37 -1.44 113.55 118.97 3ise h SER 29 Ca 0.30 0.01 -0.07 0.00 -1.23 0.00 0.00 61.79 60.80 3ise h SER 29 Cb -0.06 -0.09 -0.01 0.00 -0.44 0.00 0.00 62.40 61.80 3ise h SER 29 CO -0.06 0.35 -0.32 0.03 -0.53 0.00 0.00 176.83 176.30 3ise h ARG 30 N 0.62 0.00 0.19 2.24 -0.00 -0.81 -2.30 114.38 114.33 3ise h ARG 30 Ca 0.22 0.00 -0.01 0.00 -0.50 0.00 0.00 59.98 59.70 3ise h ARG 30 Cb 0.05 0.00 0.00 0.00 0.00 0.00 0.00 29.97 30.03 3ise h ARG 30 CO -0.11 0.32 -0.09 0.52 0.00 0.00 0.00 179.97 180.60 3ise h MET 31 N 0.00 -0.25 -1.00 0.04 2.86 -0.91 -1.84 114.93 113.83 3ise h MET 31 Ca -0.00 0.02 0.19 0.00 -2.06 0.00 0.00 59.70 57.84 3ise h MET 31 Cb 1.18 0.06 -0.10 0.00 0.06 0.00 0.00 31.60 32.79 3ise h MET 31 CO 0.04 0.13 0.61 -1.49 1.06 0.00 0.00 176.91 177.27 3ise h TRP 32 N -0.71 1.03 -0.19 -0.22 6.55 -1.23 -1.18 115.95 120.01 3ise h TRP 32 Ca -0.03 0.03 -0.18 0.00 0.95 0.00 0.00 58.89 59.66 3ise h TRP 32 Cb 0.49 -0.31 -0.00 0.00 -0.86 0.00 0.00 29.16 28.48 3ise h TRP 32 CO 0.05 0.23 -0.62 -0.91 -1.05 0.00 0.00 178.44 176.14 3ise h ASN 33 N 0.74 0.75 -0.75 -3.49 -0.26 -1.42 -0.40 115.58 110.75 3ise h ASN 33 Ca 0.57 -0.43 0.07 0.00 -0.56 0.00 0.00 56.30 55.95 3ise h ASN 33 Cb 0.92 -0.22 -0.06 0.00 -1.06 0.00 0.00 38.32 37.90 3ise h ASN 33 CO -0.36 1.19 0.43 -0.78 -1.06 0.00 0.00 177.43 176.85 3ise h ASP 34 N 0.49 0.65 0.03 5.81 3.58 -0.52 -1.93 116.42 124.53 3ise h ASP 34 Ca -0.01 0.03 0.00 0.00 0.42 0.00 0.00 57.03 57.47 3ise h ASP 34 Cb 1.20 -0.10 0.00 0.00 1.72 0.00 0.00 39.33 42.16 3ise h ASP 34 CO 0.12 0.41 0.00 0.79 -2.88 0.00 0.00 179.24 177.68 3ise n TRP 35 N -4.74 0.00 -0.94 0.28 8.01 -0.52 -4.89 117.44 114.65 3ise n TRP 35 Ca 0.11 0.00 0.00 0.00 -1.31 0.00 0.00 57.50 56.30 3ise n TRP 35 Cb 0.20 -0.02 0.00 0.00 -2.01 0.00 0.00 31.31 29.48 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 0.87 0.51 2.86 6.99 0.00 -0.73 -4.96 105.19 110.74 3ise n GLY 36 Ca 0.22 -0.17 -0.42 0.00 0.00 0.00 0.00 46.02 45.64 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 6.66 0.24 0.99 4.77 -0.20 -4.47 117.00 124.99 3ise n LEU 37 Ca 0.00 -4.61 0.12 0.00 -0.03 0.00 0.00 56.01 51.49 3ise n LEU 37 Cb 0.00 -1.49 0.52 0.00 -2.33 0.00 0.00 43.42 40.12 3ise n LEU 37 CO 0.00 1.36 0.86 0.11 -1.33 0.00 0.00 177.39 178.39 3ise h LYS 38 N 5.77 0.00 0.02 3.23 1.57 -0.91 -1.27 116.57 124.99 3ise h LYS 38 Ca 0.41 0.00 -0.17 0.00 -1.87 0.00 0.00 60.65 59.02 3ise h LYS 38 Cb 0.63 0.00 0.01 0.00 0.08 0.00 0.00 32.23 32.96 3ise h LYS 38 CO 1.64 0.15 -0.67 -0.09 -0.57 0.00 0.00 179.45 179.91 3ise h ARG 39 N 0.00 0.42 -0.45 3.15 2.43 -1.54 -2.00 114.38 116.39 3ise h ARG 39 Ca -0.00 -0.48 0.02 0.00 -0.81 0.00 0.00 59.98 58.71 3ise h ARG 39 Cb 0.68 0.14 -0.03 0.00 -0.42 0.00 0.00 29.97 30.34 3ise h ARG 39 CO 0.02 1.14 0.27 -0.07 -1.51 0.00 0.00 179.97 179.82 3ise h LEU 40 N -0.10 0.43 -0.72 3.80 3.38 -1.65 -1.91 115.31 118.55 3ise h LEU 40 Ca -0.09 0.00 0.15 0.00 0.09 0.00 0.00 57.88 58.03 3ise h LEU 40 Cb 1.39 -0.09 -0.14 0.00 0.09 0.00 0.00 40.66 41.92 3ise h LEU 40 CO 0.13 0.31 -0.16 1.23 0.09 0.00 0.00 178.44 180.04 3ise h GLY 41 N 0.54 0.54 0.83 0.83 0.00 -1.21 -0.68 103.07 103.92 3ise h GLY 41 Ca 0.18 0.22 -0.10 0.00 0.00 0.00 0.00 47.33 47.63 3ise h GLY 41 CO -0.08 -0.27 -0.29 0.00 0.00 0.00 0.00 176.54 175.90 3ise h ALA 42 N 1.71 0.26 -0.50 3.60 0.00 -1.14 -1.86 119.26 121.33 3ise h ALA 42 Ca 0.35 -0.40 -0.06 0.00 0.00 0.00 0.00 54.91 54.79 3ise h ALA 42 Cb 0.54 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.26 3ise h ALA 42 CO -0.73 0.27 0.07 1.25 0.00 0.00 0.00 179.25 180.12 3ise h HIS 43 N 0.13 0.82 0.08 0.00 6.17 -0.95 -0.98 115.15 120.41 3ise h HIS 43 Ca 0.01 -0.09 -0.26 0.00 0.71 0.00 0.00 60.37 60.74 3ise h HIS 43 Cb 0.88 -0.23 0.01 0.00 2.52 0.00 0.00 27.41 30.58 3ise h HIS 43 CO 0.09 0.72 -1.12 1.49 0.71 0.00 0.00 177.93 179.82 3ise h GLU 44 N 0.75 0.42 -0.36 5.26 4.57 -1.09 -2.04 114.58 122.10 3ise h GLU 44 Ca 0.16 -0.56 0.07 0.00 -1.18 0.00 0.00 59.36 57.85 3ise h GLU 44 Cb 0.35 0.18 -0.07 0.00 -0.16 0.00 0.00 28.75 29.06 3ise h GLU 44 CO 0.01 1.22 -0.10 -0.92 -1.18 0.00 0.00 179.01 178.03 3ise h TYR 45 N 0.19 -0.22 -0.53 0.92 3.20 -0.99 -1.26 116.97 118.29 3ise h TYR 45 Ca -0.13 0.03 -0.03 0.00 3.14 0.00 0.00 58.73 61.74 3ise h TYR 45 Cb 1.80 0.15 -0.03 0.00 1.54 0.00 0.00 36.73 40.19 3ise h TYR 45 CO 0.08 -0.17 0.19 0.45 -1.64 0.00 0.00 178.16 177.07 3ise h HIS 46 N -0.01 0.77 -0.72 -3.82 3.86 -0.87 -0.65 115.15 113.71 3ise h HIS 46 Ca 0.17 -0.04 -0.01 0.00 -1.16 0.00 0.00 60.37 59.33 3ise h HIS 46 Cb 0.28 -0.24 -0.03 0.00 1.06 0.00 0.00 27.41 28.48 3ise h HIS 46 CO -0.34 0.62 0.40 0.93 0.86 0.00 0.00 177.93 180.40 3ise h GLU 47 N 0.76 0.99 -0.23 2.45 4.39 -0.99 -0.78 114.58 121.16 3ise h GLU 47 Ca 0.18 -0.10 -0.04 0.00 0.34 0.00 0.00 59.36 59.74 3ise h GLU 47 Cb 0.18 -0.20 -0.01 0.00 -0.10 0.00 0.00 28.75 28.62 3ise h GLU 47 CO -0.01 0.72 -0.01 1.03 -1.16 0.00 0.00 179.01 179.57 3ise h SER 48 N 1.00 0.41 -0.62 1.42 0.87 0.04 -2.68 113.55 113.99 3ise h SER 48 Ca 0.26 -0.32 0.05 0.00 -1.23 0.00 0.00 61.79 60.54 3ise h SER 48 Cb 0.01 -0.11 -0.05 0.00 -0.44 0.00 0.00 62.40 61.81 3ise h SER 48 CO -0.04 0.64 0.35 0.40 -0.53 0.00 0.00 176.83 177.65 3ise h ILE 49 N 0.18 1.00 -0.99 2.23 1.08 -1.05 -1.78 117.51 118.17 3ise h ILE 49 Ca 0.06 -0.23 0.14 0.00 -0.39 0.00 0.00 64.86 64.44 3ise h ILE 49 Cb 0.43 0.27 -0.09 0.00 -3.07 0.00 0.00 36.82 34.37 3ise h ILE 49 CO 0.01 0.12 0.62 0.44 -0.69 0.00 0.00 178.15 178.66 3ise h ASP 50 N 0.67 0.87 1.18 1.72 3.32 -0.94 -1.81 116.42 121.44 3ise h ASP 50 Ca 0.27 0.06 -0.15 0.00 0.02 0.00 0.00 57.03 57.22 3ise h ASP 50 Cb 0.12 -0.11 -0.02 0.00 0.22 0.00 0.00 39.33 39.53 3ise h ASP 50 CO -0.15 0.43 -0.73 -0.33 -1.72 0.00 0.00 179.24 176.74 3ise h GLU 51 N 0.92 0.00 -0.46 3.56 4.39 -1.06 -1.78 114.58 120.16 3ise h GLU 51 Ca 0.51 0.00 -0.06 0.00 0.34 0.00 0.00 59.36 60.15 3ise h GLU 51 Cb 0.60 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.23 3ise h GLU 51 CO -0.28 0.73 0.05 0.52 -1.16 0.00 0.00 179.01 178.87 3ise h MET 52 N 0.00 0.72 -0.29 2.33 2.86 -0.76 -0.83 114.93 118.96 3ise h MET 52 Ca -0.01 -0.16 -0.09 0.00 -2.06 0.00 0.00 59.70 57.38 3ise h MET 52 Cb 1.52 -0.10 -0.01 0.00 0.06 0.00 0.00 31.60 33.07 3ise h MET 52 CO 0.10 0.70 -0.16 0.87 1.06 0.00 0.00 176.91 179.47 3ise h LYS 53 N 0.68 0.62 -0.57 1.72 1.57 -0.84 -1.12 116.57 118.63 3ise h LYS 53 Ca 0.14 -0.28 0.08 0.00 -1.87 0.00 0.00 60.65 58.72 3ise h LYS 53 Cb 0.35 -0.01 -0.06 0.00 0.08 0.00 0.00 32.23 32.58 3ise h LYS 53 CO 0.01 0.87 0.23 0.45 -0.57 0.00 0.00 179.45 180.43 3ise h HIS 54 N 0.36 0.40 -0.42 -1.35 3.86 -1.23 -1.05 115.15 115.72 3ise h HIS 54 Ca 0.06 0.03 0.05 0.00 -1.16 0.00 0.00 60.37 59.35 3ise h HIS 54 Cb 0.69 -0.09 -0.04 0.00 1.06 0.00 0.00 27.41 29.03 3ise h HIS 54 CO 0.06 0.13 0.17 0.00 0.86 0.00 0.00 177.93 179.15 3ise h ALA 55 N 1.38 0.51 -0.52 2.45 0.00 -0.94 -1.78 119.26 120.36 3ise h ALA 55 Ca 0.28 0.04 -0.01 0.00 0.00 0.00 0.00 54.91 55.22 3ise h ALA 55 Cb 0.31 -0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.07 3ise h ALA 55 CO -0.27 -0.21 0.30 0.22 0.00 0.00 0.00 179.25 179.29 3ise h ASP 56 N 0.35 0.64 -0.59 0.00 3.58 -0.75 -0.76 116.42 118.89 3ise h ASP 56 Ca 0.19 -0.08 -0.01 0.00 0.42 0.00 0.00 57.03 57.56 3ise h ASP 56 Cb 0.16 -0.16 -0.03 0.00 1.72 0.00 0.00 39.33 41.01 3ise h ASP 56 CO -0.18 0.53 0.35 0.11 -2.88 0.00 0.00 179.24 177.17 3ise h LYS 57 N 0.70 0.84 -0.19 0.28 1.79 -0.89 -0.85 116.57 118.24 3ise h LYS 57 Ca 0.19 -0.08 -0.12 0.00 -2.18 0.00 0.00 60.65 58.46 3ise h LYS 57 Cb 0.02 -0.17 0.00 0.00 -1.58 0.00 0.00 32.23 30.50 3ise h LYS 57 CO -0.03 0.61 -0.34 -0.07 -1.08 0.00 0.00 179.45 178.53 3ise h LEU 58 N 0.85 0.62 -0.88 2.94 3.38 -0.93 -2.52 115.31 118.77 3ise h LEU 58 Ca 0.22 -0.54 0.02 0.00 0.09 0.00 0.00 57.88 57.67 3ise h LEU 58 Cb 0.00 -0.18 -0.05 0.00 0.09 0.00 0.00 40.66 40.53 3ise h LEU 58 CO -0.04 1.04 0.58 0.40 0.09 0.00 0.00 178.44 180.51 3ise h ILE 59 N 0.22 1.19 -0.62 1.22 2.04 -0.93 -1.08 117.51 119.55 3ise h ILE 59 Ca 0.01 -0.40 -0.04 0.00 1.00 0.00 0.00 64.86 65.43 3ise h ILE 59 Cb 0.93 -0.06 -0.03 0.00 -0.74 0.00 0.00 36.82 36.92 3ise h ILE 59 CO 0.08 0.21 0.21 -0.33 0.00 0.00 0.00 178.15 178.31 3ise h GLU 60 N 1.15 0.92 0.04 2.37 5.08 -1.03 -2.69 114.58 120.42 3ise h GLU 60 Ca 0.33 -0.17 -0.20 0.00 -1.00 0.00 0.00 59.36 58.32 3ise h GLU 60 Cb -0.07 -0.15 0.02 0.00 0.50 0.00 0.00 28.75 29.04 3ise h GLU 60 CO -0.09 0.79 -0.82 -0.09 -1.00 0.00 0.00 179.01 177.79 3ise h ARG 61 N 0.90 0.49 -0.95 2.33 9.65 -0.99 -1.77 114.38 124.04 3ise h ARG 61 Ca 0.21 -0.58 -0.00 0.00 -1.10 0.00 0.00 59.98 58.50 3ise h ARG 61 Cb 0.24 0.18 -0.05 0.00 -1.39 0.00 0.00 29.97 28.95 3ise h ARG 61 CO -0.01 1.21 0.58 0.82 2.80 0.00 0.00 179.97 185.37 3ise h ILE 62 N 0.03 1.26 -0.27 1.20 2.04 -1.18 -0.54 117.51 120.05 3ise h ILE 62 Ca -0.11 -0.56 -0.15 0.00 1.00 0.00 0.00 64.86 65.03 3ise h ILE 62 Cb 1.53 -0.09 -0.01 0.00 -0.74 0.00 0.00 36.82 37.51 3ise h ILE 62 CO 0.16 0.27 -0.44 -0.07 0.00 0.00 0.00 178.15 178.07 3ise h LEU 63 N 1.32 0.75 -1.44 1.44 4.07 -1.49 0.50 115.31 120.45 3ise h LEU 63 Ca 0.34 -0.35 -0.03 0.00 0.08 0.00 0.00 57.88 57.92 3ise h LEU 63 Cb -0.06 -0.21 -0.01 0.00 1.08 0.00 0.00 40.66 41.45 3ise h LEU 63 CO -0.06 1.08 0.00 0.15 -1.08 0.00 0.00 178.44 178.53 3ise h PHE 64 N 0.56 0.37 -0.01 1.13 3.57 -0.36 -1.72 116.94 120.48 3ise h PHE 64 Ca 0.04 -0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.51 3ise h PHE 64 Cb 0.99 -0.11 0.00 0.00 2.79 0.00 0.00 35.95 39.61 3ise h PHE 64 CO 0.05 0.38 -0.18 1.28 -2.23 0.00 0.00 178.31 177.60 3ise n LEU 65 N -4.34 0.97 0.00 0.59 4.77 -0.31 -4.93 117.00 113.75 3ise n LEU 65 Ca 0.01 -0.24 0.00 0.00 -0.03 0.00 0.00 56.01 55.75 3ise n LEU 65 Cb 0.20 -0.11 0.00 0.00 -2.33 0.00 0.00 43.42 41.18 3ise n LEU 65 CO 0.37 0.18 0.00 -0.62 -1.33 0.00 0.00 177.39 175.99 3ise n GLU 66 N -0.59 0.00 -1.34 3.23 1.02 -0.48 -3.30 120.64 119.18 3ise n GLU 66 Ca 0.14 0.35 -0.14 0.00 -0.02 0.00 0.00 57.16 57.48 3ise n GLU 66 Cb 0.33 -3.46 0.09 0.00 -0.02 0.00 0.00 31.44 28.38 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 -2.47 -0.39 3.24 0.62 0.00 0.04 -4.99 105.19 101.24 3ise n GLY 67 Ca 0.00 -1.83 -0.36 0.00 0.00 0.00 0.00 46.02 43.83 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 3.78 0.19 0.99 1.43 -1.26 -4.43 118.68 119.38 3ise s LEU 68 Ca 0.39 -1.00 -0.32 0.00 -1.03 0.00 0.00 54.13 52.17 3ise s LEU 68 Cb -0.02 -1.77 -0.11 0.00 0.03 0.00 0.00 46.19 44.33 3ise s LEU 68 CO 0.27 -0.22 1.62 -2.84 0.23 0.00 0.00 176.35 175.40 3ise s PRO 69 N 1.36 4.18 -0.43 1.29 0.02 -1.26 -4.94 135.00 135.23 3ise s PRO 69 Ca -0.01 2.45 -0.14 0.00 0.02 0.00 0.00 61.00 63.32 3ise s PRO 69 Cb -0.18 -3.12 0.04 0.00 0.02 0.00 0.00 34.50 31.26 3ise s PRO 69 CO -0.00 -0.65 0.31 1.21 -0.33 0.00 0.00 177.00 177.54 3ise s ASN 70 N 1.10 6.02 -0.03 2.53 3.84 -1.26 -4.86 114.94 122.28 3ise s ASN 70 Ca 0.71 -1.12 0.05 0.00 0.21 0.00 0.00 52.86 52.72 3ise s ASN 70 Cb -0.46 -2.13 0.11 0.00 -0.55 0.00 0.00 41.25 38.23 3ise s ASN 70 CO 0.32 -0.51 1.08 0.18 -2.79 0.00 0.00 177.10 175.38 3ise n LEU 71 N 5.13 2.28 0.03 3.21 4.32 -1.26 -4.61 117.00 126.10 3ise n LEU 71 Ca -0.12 -2.20 -0.16 0.00 -0.02 0.00 0.00 56.01 53.52 3ise n LEU 71 Cb 0.45 -0.12 -0.14 0.00 -1.62 0.00 0.00 43.42 41.99 3ise n LEU 71 CO 0.42 0.58 -0.46 -0.61 -1.22 0.00 0.00 177.39 176.09 3ise h GLN 72 N 0.41 0.20 -5.20 3.23 5.75 -2.02 -3.45 115.11 114.02 3ise h GLN 72 Ca 0.00 -0.34 -0.67 0.00 -0.15 0.00 0.00 58.65 57.50 3ise h GLN 72 Cb 0.65 0.13 -0.17 0.00 1.07 0.00 0.00 27.48 29.16 3ise h GLN 72 CO 0.01 1.01 0.09 -0.51 -2.65 0.00 0.00 178.83 176.78 3ise s ASP 73 N -6.81 6.27 -0.24 -0.69 1.01 -1.26 -5.03 116.67 109.92 3ise s ASP 73 Ca -0.11 -0.61 -0.06 0.00 0.71 0.00 0.00 52.55 52.49 3ise s ASP 73 Cb 0.07 -2.31 -0.02 0.00 1.01 0.00 0.00 42.92 41.68 3ise s ASP 73 CO 0.83 -0.84 0.01 -0.22 0.21 0.00 0.00 175.17 175.16 3ise s LEU 74 N 2.75 3.19 0.00 1.23 2.96 -1.26 -4.93 118.68 122.62 3ise s LEU 74 Ca 0.19 -0.33 0.00 0.00 -0.22 0.00 0.00 54.13 53.77 3ise s LEU 74 Cb -0.16 -1.83 0.00 0.00 0.50 0.00 0.00 46.19 44.70 3ise s LEU 74 CO 0.16 -0.04 0.00 0.61 -1.32 0.00 0.00 176.35 175.76 3ise n GLY 75 N 4.86 -2.47 3.66 7.98 0.00 -1.26 -4.97 105.19 112.98 3ise n GLY 75 Ca -0.17 -1.37 -0.40 0.00 0.00 0.00 0.00 46.02 44.07 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 -0.86 4.21 -0.21 1.61 2.47 -1.26 -5.00 119.74 120.71 3ise s LYS 76 Ca 0.00 0.64 -0.29 0.00 -1.56 0.00 0.00 55.97 54.76 3ise s LYS 76 Cb 0.00 -3.58 0.00 0.00 -1.46 0.00 0.00 37.83 32.79 3ise s LYS 76 CO 0.00 -0.26 1.14 -0.51 0.16 0.00 0.00 175.35 175.88 3ise s LEU 77 N 1.97 4.12 -0.69 5.43 1.02 -1.26 -5.00 118.68 124.27 3ise s LEU 77 Ca 0.29 1.49 -0.23 0.00 0.02 0.00 0.00 54.13 55.70 3ise s LEU 77 Cb -0.16 -3.54 0.06 0.00 0.02 0.00 0.00 46.19 42.58 3ise s LEU 77 CO 0.10 -0.72 1.05 -0.76 0.02 0.00 0.00 176.35 176.04 3ise s LEU 78 N 3.36 4.12 -0.28 1.79 1.43 -1.26 -5.02 118.68 122.81 3ise s LEU 78 Ca 0.49 -0.91 -0.07 0.00 -1.03 0.00 0.00 54.13 52.61 3ise s LEU 78 Cb -0.18 -2.45 -0.00 0.00 0.03 0.00 0.00 46.19 43.59 3ise s LEU 78 CO 0.10 -1.52 0.08 -0.63 0.23 0.00 0.00 176.35 174.61 3ise s ILE 79 N 4.42 4.06 1.04 -0.59 -1.09 -1.26 -4.80 121.20 122.98 3ise s ILE 79 Ca 0.26 -0.55 -0.16 0.00 -2.23 0.00 0.00 60.65 57.96 3ise s ILE 79 Cb -0.14 -3.04 0.22 0.00 -1.58 0.00 0.00 42.46 37.92 3ise s ILE 79 CO 0.10 0.15 1.21 -0.83 -1.23 0.00 0.00 174.94 174.34 3ise s GLY 80 N 1.53 1.67 0.00 6.18 0.00 -1.26 -5.00 107.32 110.44 3ise s GLY 80 Ca 0.04 -0.98 0.00 0.00 0.00 0.00 0.00 44.72 43.78 3ise s GLY 80 CO 0.03 -0.21 0.20 -1.84 0.00 0.00 0.00 173.10 171.28 3ise n GLU 81 N -4.13 2.86 -4.23 2.90 0.28 -1.26 -4.85 120.64 112.21 3ise n GLU 81 Ca 0.13 -0.20 -0.15 0.00 -0.16 0.00 0.00 57.16 56.78 3ise n GLU 81 Cb 0.59 -0.66 -0.09 0.00 1.43 0.00 0.00 31.44 32.71 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 -0.47 0.69 0.26 -1.84 2.20 -1.26 -5.05 114.94 109.47 3ise s ASN 82 Ca 0.00 -1.51 -0.03 0.00 -0.94 0.00 0.00 52.86 50.38 3ise s ASN 82 Cb 0.00 0.43 0.39 0.00 -2.00 0.00 0.00 41.25 40.06 3ise s ASN 82 CO 0.00 -0.90 1.87 0.74 -2.94 0.00 0.00 177.10 175.87 3ise h THR 83 N 2.45 1.07 -0.32 0.54 2.02 -1.99 -1.73 112.91 114.96 3ise h THR 83 Ca -0.33 -0.38 -0.12 0.00 0.77 0.00 0.00 66.41 66.35 3ise h THR 83 Cb 1.24 -0.14 -0.01 0.00 -1.74 0.00 0.00 68.15 67.51 3ise h THR 83 CO 0.48 0.20 -0.29 -0.61 0.37 0.00 0.00 175.52 175.68 3ise h GLN 84 N 1.12 0.75 -0.29 6.66 4.15 -2.00 -2.05 115.11 123.46 3ise h GLN 84 Ca 0.42 -0.39 -0.10 0.00 0.77 0.00 0.00 58.65 59.35 3ise h GLN 84 Cb 0.17 0.01 -0.01 0.00 0.21 0.00 0.00 27.48 27.86 3ise h GLN 84 CO -0.17 1.01 -0.24 0.93 -1.93 0.00 0.00 178.83 178.43 3ise h GLU 85 N 0.52 0.55 -0.46 1.69 5.08 -1.95 -2.79 114.58 117.21 3ise h GLU 85 Ca 0.05 -0.21 -0.01 0.00 -1.00 0.00 0.00 59.36 58.19 3ise h GLU 85 Cb 0.86 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 30.06 3ise h GLU 85 CO 0.07 0.75 0.23 0.52 -1.00 0.00 0.00 179.01 179.58 3ise h MET 86 N 0.49 0.66 -0.02 2.33 2.86 -0.88 -1.10 114.93 119.27 3ise h MET 86 Ca 0.07 -0.09 -0.00 0.00 -2.06 0.00 0.00 59.70 57.62 3ise h MET 86 Cb 0.67 -0.12 -0.00 0.00 0.06 0.00 0.00 31.60 32.21 3ise h MET 86 CO 0.05 0.55 0.01 -0.07 1.06 0.00 0.00 176.91 178.51 3ise h LEU 87 N 0.60 0.02 -0.90 1.22 3.38 -1.41 -2.65 115.31 115.58 3ise h LEU 87 Ca 0.16 -0.14 0.14 0.00 0.09 0.00 0.00 57.88 58.13 3ise h LEU 87 Cb 0.10 -0.01 -0.09 0.00 0.09 0.00 0.00 40.66 40.75 3ise h LEU 87 CO -0.02 0.16 0.50 -0.61 0.09 0.00 0.00 178.44 178.56 3ise h GLN 88 N -0.11 0.71 -0.68 1.13 5.75 -1.20 0.46 115.11 121.17 3ise h GLN 88 Ca 0.01 -0.04 -0.03 0.00 -0.15 0.00 0.00 58.65 58.43 3ise h GLN 88 Cb 0.14 -0.16 -0.03 0.00 1.07 0.00 0.00 27.48 28.50 3ise h GLN 88 CO -0.00 0.47 0.30 0.00 -2.65 0.00 0.00 178.83 176.95 3ise h ASP 90 N 0.97 0.79 -0.33 0.00 3.32 -0.62 -1.69 116.42 118.85 3ise h ASP 90 Ca 0.23 -0.42 -0.04 0.00 0.02 0.00 0.00 57.03 56.83 3ise h ASP 90 Cb 0.14 -0.23 -0.01 0.00 0.22 0.00 0.00 39.33 39.45 3ise h ASP 90 CO -0.03 1.17 0.07 0.25 -1.72 0.00 0.00 179.24 178.98 3ise h LEU 91 N 0.55 0.52 -0.95 1.55 5.85 -0.75 -1.73 115.31 120.35 3ise h LEU 91 Ca 0.01 -0.25 0.08 0.00 0.84 0.00 0.00 57.88 58.56 3ise h LEU 91 Cb 1.12 -0.14 -0.07 0.00 0.37 0.00 0.00 40.66 41.94 3ise h LEU 91 CO 0.11 0.63 0.60 0.78 -0.34 0.00 0.00 178.44 180.22 3ise h ASN 92 N 0.38 0.93 -0.29 1.25 2.35 -0.52 -0.93 115.58 118.75 3ise h ASN 92 Ca 0.10 0.02 -0.09 0.00 -0.55 0.00 0.00 56.30 55.79 3ise h ASN 92 Cb 0.33 -0.17 -0.01 0.00 0.05 0.00 0.00 38.32 38.52 3ise h ASN 92 CO 0.00 0.57 -0.16 0.25 -1.65 0.00 0.00 177.43 176.45 3ise h LEU 93 N 1.05 0.65 -0.91 1.61 5.85 -1.15 -2.80 115.31 119.62 3ise h LEU 93 Ca 0.42 -0.42 -0.10 0.00 0.84 0.00 0.00 57.88 58.63 3ise h LEU 93 Cb 0.24 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 41.08 3ise h LEU 93 CO -0.20 0.92 -0.27 -0.33 -0.34 0.00 0.00 178.44 178.22 3ise h GLU 94 N 0.37 0.49 -0.26 1.25 4.39 -1.12 0.90 114.58 120.60 3ise h GLU 94 Ca 0.06 -0.19 -0.07 0.00 0.34 0.00 0.00 59.36 59.50 3ise h GLU 94 Cb 0.68 -0.03 -0.01 0.00 -0.10 0.00 0.00 28.75 29.29 3ise h GLU 94 CO 0.05 0.71 -0.13 -0.07 -1.16 0.00 0.00 179.01 178.41 3ise h LEU 95 N 0.43 0.42 0.03 1.33 3.38 -1.11 -2.12 115.31 117.66 3ise h LEU 95 Ca 0.06 -0.11 -0.25 0.00 0.09 0.00 0.00 57.88 57.67 3ise h LEU 95 Cb 0.70 -0.11 0.00 0.00 0.09 0.00 0.00 40.66 41.33 3ise h LEU 95 CO 0.05 0.59 -1.14 0.50 0.09 0.00 0.00 178.44 178.53 3ise h LYS 96 N 0.41 0.28 -0.77 1.13 1.63 -1.19 -3.08 116.57 114.98 3ise h LYS 96 Ca 0.08 -0.41 -0.05 0.00 -0.85 0.00 0.00 60.65 59.41 3ise h LYS 96 Cb 0.48 0.15 -0.03 0.00 -0.60 0.00 0.00 32.23 32.22 3ise h LYS 96 CO 0.03 1.16 0.27 0.00 -3.45 0.00 0.00 179.45 177.46 3ise h ALA 97 N 0.67 1.00 -0.00 5.00 0.00 -0.64 -2.83 119.26 122.45 3ise h ALA 97 Ca -0.11 -0.22 -0.08 0.00 0.00 0.00 0.00 54.91 54.51 3ise h ALA 97 Cb 1.85 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 19.33 3ise h ALA 97 CO 0.19 0.67 -0.37 1.15 0.00 0.00 0.00 179.25 180.88 3ise h THR 98 N 1.13 1.27 0.01 0.00 2.02 -1.43 -1.56 112.91 114.36 3ise h THR 98 Ca 0.25 -1.29 -0.14 0.00 0.77 0.00 0.00 66.41 66.00 3ise h THR 98 Cb 0.27 1.69 0.01 0.00 -1.74 0.00 0.00 68.15 68.39 3ise h THR 98 CO -0.01 0.37 -0.56 0.50 0.37 0.00 0.00 175.52 176.19 3ise h LYS 99 N 0.01 0.36 -0.07 6.66 3.64 -1.41 -2.56 116.57 123.19 3ise h LYS 99 Ca -0.00 -0.40 -0.08 0.00 -1.27 0.00 0.00 60.65 58.89 3ise h LYS 99 Cb 0.67 0.12 -0.01 0.00 -0.41 0.00 0.00 32.23 32.59 3ise h LYS 99 CO 0.05 1.09 -0.35 -0.44 -2.27 0.00 0.00 179.45 177.53 3ise h ASP 100 N -0.20 0.13 -0.46 4.20 3.32 -1.40 -2.22 116.42 119.80 3ise h ASP 100 Ca -0.07 -0.05 -0.04 0.00 0.02 0.00 0.00 57.03 56.89 3ise h ASP 100 Cb 1.29 -0.04 -0.02 0.00 0.22 0.00 0.00 39.33 40.79 3ise h ASP 100 CO 0.11 0.48 0.12 -0.07 -1.72 0.00 0.00 179.24 178.16 3ise h LEU 101 N 0.12 0.69 -0.43 1.55 4.07 -1.29 -1.93 115.31 118.09 3ise h LEU 101 Ca 0.01 -0.23 -0.08 0.00 0.08 0.00 0.00 57.88 57.67 3ise h LEU 101 Cb 0.68 -0.18 -0.01 0.00 1.08 0.00 0.00 40.66 42.22 3ise h LEU 101 CO 0.05 0.74 -0.05 0.03 -1.08 0.00 0.00 178.44 178.13 3ise h ARG 102 N 0.61 0.79 -0.31 1.13 3.08 -1.24 -1.63 114.38 116.81 3ise h ARG 102 Ca 0.15 -0.28 -0.03 0.00 0.07 0.00 0.00 59.98 59.89 3ise h ARG 102 Cb 0.31 -0.06 -0.02 0.00 0.08 0.00 0.00 29.97 30.29 3ise h ARG 102 CO 0.00 0.88 0.06 0.93 -1.07 0.00 0.00 179.97 180.78 3ise h GLU 103 N 0.62 0.45 -0.05 0.04 5.08 -1.35 -2.36 114.58 117.01 3ise h GLU 103 Ca 0.12 -0.07 -0.23 0.00 -1.00 0.00 0.00 59.36 58.17 3ise h GLU 103 Cb 0.56 -0.08 0.01 0.00 0.50 0.00 0.00 28.75 29.74 3ise h GLU 103 CO 0.03 0.43 -0.91 0.00 -1.00 0.00 0.00 179.01 177.56 3ise h ALA 104 N 1.63 0.30 -0.72 3.43 0.00 -1.08 -2.67 119.26 120.16 3ise h ALA 104 Ca 0.11 -0.67 -0.07 0.00 0.00 0.00 0.00 54.91 54.28 3ise h ALA 104 Cb 0.20 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 17.96 3ise h ALA 104 CO -0.00 0.73 0.18 0.82 0.00 0.00 0.00 179.25 180.98 3ise h ILE 105 N 0.37 1.26 -0.71 0.00 2.04 -1.19 -1.02 117.51 118.26 3ise h ILE 105 Ca -0.08 -0.97 -0.00 0.00 1.00 0.00 0.00 64.86 64.80 3ise h ILE 105 Cb 1.54 0.52 -0.03 0.00 -0.74 0.00 0.00 36.82 38.11 3ise h ILE 105 CO 0.17 0.37 0.42 0.58 0.00 0.00 0.00 178.15 179.70 3ise h VAL 106 N 1.08 1.20 -0.43 1.67 2.07 -1.37 -0.52 116.25 119.96 3ise h VAL 106 Ca 0.23 -0.45 -0.05 0.00 0.82 0.00 0.00 66.70 67.25 3ise h VAL 106 Cb 0.37 0.23 -0.02 0.00 -1.52 0.00 0.00 31.29 30.35 3ise h VAL 106 CO 0.00 0.21 0.09 -0.74 0.02 0.00 0.00 177.57 177.15 3ise h HIS 107 N 0.96 0.73 -0.81 1.57 -0.00 -1.21 -2.37 115.15 114.03 3ise h HIS 107 Ca 0.25 -0.09 -0.02 0.00 -0.00 0.00 0.00 60.37 60.51 3ise h HIS 107 Cb -0.03 -0.20 -0.04 0.00 -0.00 0.00 0.00 27.41 27.14 3ise h HIS 107 CO -0.01 0.69 0.43 0.00 -0.00 0.00 0.00 177.93 179.04 3ise h GLU 109 N 1.13 0.86 -0.67 0.00 4.57 -1.03 0.67 114.58 120.11 3ise h GLU 109 Ca 0.28 -0.21 -0.06 0.00 -1.18 0.00 0.00 59.36 58.19 3ise h GLU 109 Cb 0.05 -0.11 -0.03 0.00 -0.16 0.00 0.00 28.75 28.50 3ise h GLU 109 CO -0.04 0.82 0.17 0.37 -1.18 0.00 0.00 179.01 179.15 3ise h GLN 110 N 0.76 1.08 -0.34 1.92 4.15 -0.83 -2.67 115.11 119.18 3ise h GLN 110 Ca 0.17 -0.26 0.00 0.00 0.77 0.00 0.00 58.65 59.33 3ise h GLN 110 Cb 0.35 -0.14 0.00 0.00 0.21 0.00 0.00 27.48 27.90 3ise h GLN 110 CO 0.00 0.96 0.00 1.33 -1.93 0.00 0.00 178.83 179.19 3ise n VAL 111 N -4.28 0.46 -1.67 2.39 0.24 -0.99 -4.93 118.33 109.55 3ise n VAL 111 Ca 0.05 -0.49 -0.11 0.00 -2.04 0.00 0.00 64.34 61.75 3ise n VAL 111 Cb 0.25 0.29 -0.03 0.00 -1.47 0.00 0.00 33.84 32.88 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 0.58 -0.21 -2.11 6.34 8.25 -0.97 -4.91 115.22 122.18 3ise n HIS 112 Ca 0.14 0.00 -0.42 0.00 -0.26 0.00 0.00 57.72 57.17 3ise n HIS 112 Cb 0.33 -2.29 0.00 0.00 1.12 0.00 0.00 29.99 29.15 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 0.07 4.59 0.24 0.41 -0.08 0.19 -4.78 116.55 117.19 3ise n ASP 113 Ca -0.12 -2.99 0.07 0.00 -1.51 0.00 0.00 54.79 50.24 3ise n ASP 113 Cb 0.46 -1.56 0.58 0.00 2.34 0.00 0.00 41.12 42.94 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 5.95 0.00 -0.01 -0.67 0.05 -1.92 -2.39 116.97 117.99 3ise h TYR 114 Ca 0.47 0.00 -0.22 0.00 0.05 0.00 0.00 58.73 59.03 3ise h TYR 114 Cb 0.65 0.00 -0.00 0.00 1.01 0.00 0.00 36.73 38.39 3ise h TYR 114 CO 1.34 0.08 -0.91 0.28 -1.05 0.00 0.00 178.16 177.89 3ise h VAL 115 N 0.00 1.42 -0.05 -2.88 2.07 -1.95 -2.56 116.25 112.29 3ise h VAL 115 Ca -0.00 -2.45 -0.15 0.00 0.82 0.00 0.00 66.70 64.92 3ise h VAL 115 Cb 0.14 2.40 -0.01 0.00 -1.52 0.00 0.00 31.29 32.30 3ise h VAL 115 CO 0.01 0.73 -0.64 0.28 0.02 0.00 0.00 177.57 177.97 3ise h SER 116 N 0.21 0.22 -0.53 0.57 0.02 -1.92 -2.51 113.55 109.61 3ise h SER 116 Ca -0.07 -0.13 0.08 0.00 -0.84 0.00 0.00 61.79 60.83 3ise h SER 116 Cb 1.54 -0.06 -0.07 0.00 0.14 0.00 0.00 62.40 63.95 3ise h SER 116 CO 0.15 0.80 0.16 -0.09 -1.14 0.00 0.00 176.83 176.71 3ise h ARG 117 N 0.14 0.31 -0.28 3.45 2.43 -1.34 -2.01 114.38 117.09 3ise h ARG 117 Ca -0.01 -0.02 -0.06 0.00 -0.81 0.00 0.00 59.98 59.08 3ise h ARG 117 Cb 1.15 -0.07 -0.01 0.00 -0.42 0.00 0.00 29.97 30.62 3ise h ARG 117 CO 0.10 0.21 -0.08 0.22 -1.51 0.00 0.00 179.97 178.90 3ise h ASP 118 N 0.32 0.55 -0.10 -3.80 3.58 -1.11 0.24 116.42 116.10 3ise h ASP 118 Ca 0.26 -0.37 0.04 0.00 0.42 0.00 0.00 57.03 57.38 3ise h ASP 118 Cb 0.32 -0.15 -0.06 0.00 1.72 0.00 0.00 39.33 41.16 3ise h ASP 118 CO -0.29 0.80 -0.29 0.25 -2.88 0.00 0.00 179.24 176.83 3ise h LEU 119 N 0.29 -0.88 -0.48 2.28 6.46 -1.38 -1.70 115.31 119.90 3ise h LEU 119 Ca 0.07 0.13 0.02 0.00 -0.12 0.00 0.00 57.88 57.98 3ise h LEU 119 Cb 0.56 0.37 -0.03 0.00 -0.73 0.00 0.00 40.66 40.84 3ise h LEU 119 CO 0.03 -0.34 0.29 -0.07 -0.62 0.00 0.00 178.44 177.73 3ise h LEU 120 N -0.38 0.47 -0.72 2.25 3.38 -1.00 -0.74 115.31 118.57 3ise h LEU 120 Ca 0.09 0.00 0.10 0.00 0.09 0.00 0.00 57.88 58.16 3ise h LEU 120 Cb 0.51 -0.10 -0.07 0.00 0.09 0.00 0.00 40.66 41.09 3ise h LEU 120 CO -0.31 0.34 0.36 0.50 0.09 0.00 0.00 178.44 179.41 3ise h LYS 121 N 0.58 0.58 -0.66 1.13 1.63 -0.37 0.38 116.57 119.84 3ise h LYS 121 Ca 0.19 -0.03 -0.02 0.00 -0.85 0.00 0.00 60.65 59.93 3ise h LYS 121 Cb 0.00 -0.13 -0.03 0.00 -0.60 0.00 0.00 32.23 31.47 3ise h LYS 121 CO -0.08 0.38 0.32 -0.44 -3.45 0.00 0.00 179.45 176.19 3ise h ASP 122 N 0.60 0.86 -0.61 4.20 3.32 -0.84 -0.79 116.42 123.16 3ise h ASP 122 Ca 0.36 -0.13 -0.07 0.00 0.02 0.00 0.00 57.03 57.21 3ise h ASP 122 Cb 0.39 -0.22 -0.02 0.00 0.22 0.00 0.00 39.33 39.70 3ise h ASP 122 CO -0.28 0.74 0.12 0.40 -1.72 0.00 0.00 179.24 178.50 3ise h ILE 123 N 0.91 1.26 -0.84 0.35 2.04 0.07 -2.44 117.51 118.87 3ise h ILE 123 Ca 0.23 -0.97 -0.03 0.00 1.00 0.00 0.00 64.86 65.08 3ise h ILE 123 Cb 0.11 0.71 -0.04 0.00 -0.74 0.00 0.00 36.82 36.86 3ise h ILE 123 CO -0.03 0.36 0.39 0.25 0.00 0.00 0.00 178.15 179.12 3ise h LEU 124 N 0.90 1.10 -0.46 1.44 5.85 0.13 0.29 115.31 124.56 3ise h LEU 124 Ca 0.19 -0.14 -0.04 0.00 0.84 0.00 0.00 57.88 58.72 3ise h LEU 124 Cb 0.40 -0.28 -0.02 0.00 0.37 0.00 0.00 40.66 41.13 3ise h LEU 124 CO 0.01 0.94 0.11 -0.08 -0.34 0.00 0.00 178.44 179.08 3ise h GLU 125 N 1.19 0.74 -0.47 1.25 4.81 -0.97 0.15 114.58 121.29 3ise h GLU 125 Ca 0.29 -0.18 -0.06 0.00 -0.13 0.00 0.00 59.36 59.27 3ise h GLU 125 Cb 0.13 -0.10 -0.02 0.00 0.63 0.00 0.00 28.75 29.40 3ise h GLU 125 CO -0.03 0.73 0.05 1.03 -0.73 0.00 0.00 179.01 180.05 3ise h SER 126 N 0.62 0.78 0.17 1.04 0.87 -0.93 -0.83 113.55 115.26 3ise h SER 126 Ca 0.15 -0.28 -0.05 0.00 -1.23 0.00 0.00 61.79 60.37 3ise h SER 126 Cb 0.32 -0.21 -0.01 0.00 -0.44 0.00 0.00 62.40 62.07 3ise h SER 126 CO 0.00 0.86 -0.22 -0.33 -0.53 0.00 0.00 176.83 176.62 3ise h GLU 127 N 0.66 0.09 -0.25 2.24 4.39 -0.76 -1.32 114.58 119.63 3ise h GLU 127 Ca 0.14 -0.02 -0.13 0.00 0.34 0.00 0.00 59.36 59.69 3ise h GLU 127 Cb 0.44 -0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 29.06 3ise h GLU 127 CO 0.02 0.31 -0.37 0.93 -1.16 0.00 0.00 179.01 178.74 3ise h GLU 128 N 0.09 0.55 -0.88 2.33 5.08 -0.15 -1.70 114.58 119.90 3ise h GLU 128 Ca 0.02 -0.27 -0.01 0.00 -1.00 0.00 0.00 59.36 58.10 3ise h GLU 128 Cb 0.44 -0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.64 3ise h GLU 128 CO 0.03 0.84 0.50 0.93 -1.00 0.00 0.00 179.01 180.31 3ise h GLU 129 N 0.46 1.22 0.00 2.33 5.08 -0.66 -1.60 114.58 121.41 3ise h GLU 129 Ca 0.05 -0.13 -0.07 0.00 -1.00 0.00 0.00 59.36 58.21 3ise h GLU 129 Cb 0.86 -0.24 -0.01 0.00 0.50 0.00 0.00 28.75 29.85 3ise h GLU 129 CO 0.07 0.88 -0.32 1.25 -1.00 0.00 0.00 179.01 179.89 3ise h HIS 130 N 1.22 0.00 -0.16 4.33 2.76 -0.77 -1.77 115.15 120.75 3ise h HIS 130 Ca 0.31 0.00 -0.05 0.00 -2.20 0.00 0.00 60.37 58.43 3ise h HIS 130 Cb -0.00 0.00 -0.00 0.00 1.55 0.00 0.00 27.41 28.95 3ise h HIS 130 CO 0.01 0.32 -0.09 0.82 -1.30 0.00 0.00 177.93 177.69 3ise h ILE 131 N 0.00 1.32 -0.92 6.26 2.04 -1.08 -1.56 117.51 123.57 3ise h ILE 131 Ca -0.00 -1.15 0.19 0.00 1.00 0.00 0.00 64.86 64.90 3ise h ILE 131 Cb 0.57 1.73 -0.11 0.00 -0.74 0.00 0.00 36.82 38.27 3ise h ILE 131 CO 0.04 0.34 0.48 -0.78 0.00 0.00 0.00 178.15 178.23 3ise h ASP 132 N 0.01 0.54 -0.07 1.72 3.58 -0.68 -0.29 116.42 121.23 3ise h ASP 132 Ca 0.03 0.12 -0.01 0.00 0.42 0.00 0.00 57.03 57.59 3ise h ASP 132 Cb 0.57 0.04 -0.00 0.00 1.72 0.00 0.00 39.33 41.66 3ise h ASP 132 CO 0.03 0.15 -0.01 0.22 -2.88 0.00 0.00 179.24 176.74 3ise h TYR 133 N 0.58 0.14 -0.92 0.28 3.20 -1.27 -2.57 116.97 116.42 3ise h TYR 133 Ca 0.54 -0.03 0.01 0.00 3.14 0.00 0.00 58.73 62.40 3ise h TYR 133 Cb 0.92 -0.04 -0.05 0.00 1.54 0.00 0.00 36.73 39.10 3ise h TYR 133 CO -0.08 0.43 0.61 -0.07 -1.64 0.00 0.00 178.16 177.41 3ise h LEU 134 N -0.18 1.05 0.01 2.82 4.07 -0.56 -1.12 115.31 121.39 3ise h LEU 134 Ca 0.02 -0.03 -0.24 0.00 0.08 0.00 0.00 57.88 57.71 3ise h LEU 134 Cb 0.38 -0.26 -0.01 0.00 1.08 0.00 0.00 40.66 41.85 3ise h LEU 134 CO 0.01 0.75 -1.10 -0.33 -1.08 0.00 0.00 178.44 176.69 3ise h GLU 135 N 1.23 0.19 -0.71 1.13 5.08 -1.09 -2.40 114.58 118.02 3ise h GLU 135 Ca 0.34 -0.29 -0.06 0.00 -1.00 0.00 0.00 59.36 58.34 3ise h GLU 135 Cb -0.13 0.10 -0.03 0.00 0.50 0.00 0.00 28.75 29.20 3ise h GLU 135 CO -0.08 1.11 0.19 1.15 -1.00 0.00 0.00 179.01 180.38 3ise h THR 136 N 0.07 1.26 -0.09 1.13 2.02 -1.27 -1.21 112.91 114.82 3ise h THR 136 Ca -0.08 -0.94 -0.01 0.00 0.77 0.00 0.00 66.41 66.15 3ise h THR 136 Cb 1.82 0.51 -0.00 0.00 -1.74 0.00 0.00 68.15 68.74 3ise h THR 136 CO 0.17 0.37 0.03 1.56 0.37 0.00 0.00 175.52 178.01 3ise h GLN 137 N 1.07 0.15 -0.28 6.66 1.08 -1.04 -0.04 115.11 122.71 3ise h GLN 137 Ca 0.23 -0.03 0.05 0.00 -1.45 0.00 0.00 58.65 57.44 3ise h GLN 137 Cb 0.35 -0.02 -0.05 0.00 -0.05 0.00 0.00 27.48 27.71 3ise h GLN 137 CO -0.00 0.31 -0.01 -0.07 -0.95 0.00 0.00 178.83 178.10 3ise h LEU 138 N -0.04 -0.14 -2.06 1.46 4.07 -1.34 -0.83 115.31 116.43 3ise h LEU 138 Ca 0.03 0.07 -0.02 0.00 0.08 0.00 0.00 57.88 58.04 3ise h LEU 138 Cb 0.22 0.12 -0.00 0.00 1.08 0.00 0.00 40.66 42.08 3ise h LEU 138 CO -0.00 -0.04 -0.09 1.23 -1.08 0.00 0.00 178.44 178.47 3ise h GLY 139 N 0.07 0.00 1.78 0.83 0.00 -1.05 -2.73 103.07 101.96 3ise h GLY 139 Ca 0.13 0.00 -0.16 0.00 0.00 0.00 0.00 47.33 47.30 3ise h GLY 139 CO -0.24 0.00 -0.69 1.41 0.00 0.00 0.00 176.54 177.02 3ise h LEU 140 N 0.00 0.26 -0.15 3.11 3.38 0.42 -1.44 115.31 120.89 3ise h LEU 140 Ca -0.00 -0.17 -0.01 0.00 0.09 0.00 0.00 57.88 57.79 3ise h LEU 140 Cb 0.22 -0.08 -0.01 0.00 0.09 0.00 0.00 40.66 40.88 3ise h LEU 140 CO 0.01 0.87 0.07 0.40 0.09 0.00 0.00 178.44 179.88 3ise h ILE 141 N 0.15 1.13 -0.67 1.22 2.04 -1.09 0.13 117.51 120.42 3ise h ILE 141 Ca -0.02 -0.38 0.08 0.00 1.00 0.00 0.00 64.86 65.55 3ise h ILE 141 Cb 1.24 1.11 -0.04 0.00 -0.74 0.00 0.00 36.82 38.39 3ise h ILE 141 CO 0.11 0.12 0.44 1.56 0.00 0.00 0.00 178.15 180.38 3ise h GLN 142 N 0.10 0.58 0.15 2.37 1.08 -1.40 -1.66 115.11 116.32 3ise h GLN 142 Ca 0.05 -0.03 -0.32 0.00 -1.45 0.00 0.00 58.65 56.90 3ise h GLN 142 Cb 0.13 -0.13 0.00 0.00 -0.05 0.00 0.00 27.48 27.43 3ise h GLN 142 CO -0.01 0.38 -1.61 0.87 -0.95 0.00 0.00 178.83 177.51 3ise h LYS 143 N 0.59 0.32 -0.02 1.46 1.57 -0.59 -3.39 116.57 116.51 3ise h LYS 143 Ca 0.30 -0.54 0.00 0.00 -1.87 0.00 0.00 60.65 58.54 3ise h LYS 143 Cb 0.40 0.20 0.00 0.00 0.08 0.00 0.00 32.23 32.91 3ise h LYS 143 CO -0.10 1.26 -0.11 1.33 -0.57 0.00 0.00 179.45 181.26 3ise n VAL 144 N -3.74 0.00 0.00 0.50 0.24 0.40 -5.08 118.33 110.64 3ise n VAL 144 Ca -0.25 -0.45 0.00 0.00 -2.04 0.00 0.00 64.34 61.60 3ise n VAL 144 Cb 0.99 1.26 0.00 0.00 -1.47 0.00 0.00 33.84 34.62 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 0.93 -0.85 0.31 7.63 0.00 -0.63 -4.34 105.19 108.24 3ise n GLY 145 Ca 0.08 -1.35 -0.06 0.00 0.00 0.00 0.00 46.02 44.68 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 -0.97 -1.37 0.99 5.85 -1.89 -0.89 115.31 117.03 3ise h LEU 146 Ca 0.00 0.19 -0.06 0.00 0.84 0.00 0.00 57.88 58.85 3ise h LEU 146 Cb 0.00 0.48 -0.01 0.00 0.37 0.00 0.00 40.66 41.50 3ise h LEU 146 CO 0.00 -0.29 -0.25 1.05 -0.34 0.00 0.00 178.44 178.61 3ise h GLU 147 N -0.20 0.10 0.22 1.25 9.09 -1.94 -2.06 114.58 121.04 3ise h GLU 147 Ca 0.19 -0.03 -0.01 0.00 0.05 0.00 0.00 59.36 59.56 3ise h GLU 147 Cb 0.51 -0.01 0.00 0.00 -1.65 0.00 0.00 28.75 27.61 3ise h GLU 147 CO -0.55 0.35 -0.11 -0.91 0.05 0.00 0.00 179.01 177.84 3ise h ASN 148 N 0.09 -0.25 -0.96 3.06 2.35 -1.69 -2.40 115.58 115.78 3ise h ASN 148 Ca 0.01 -0.26 0.18 0.00 -0.55 0.00 0.00 56.30 55.68 3ise h ASN 148 Cb 0.50 0.07 -0.17 0.00 0.05 0.00 0.00 38.32 38.76 3ise h ASN 148 CO 0.04 0.17 -0.30 0.22 -1.65 0.00 0.00 177.43 175.91 3ise h TYR 149 N -0.73 -0.73 -0.28 1.19 3.20 -0.92 -0.60 116.97 118.10 3ise h TYR 149 Ca -0.03 0.09 -0.05 0.00 3.14 0.00 0.00 58.73 61.88 3ise h TYR 149 Cb 0.50 0.47 -0.01 0.00 1.54 0.00 0.00 36.73 39.22 3ise h TYR 149 CO 0.05 -0.41 -0.02 -0.07 -1.64 0.00 0.00 178.16 176.06 3ise h LEU 150 N -0.01 0.51 -0.80 2.82 3.38 -1.38 -2.66 115.31 117.16 3ise h LEU 150 Ca 0.41 -0.33 0.12 0.00 0.09 0.00 0.00 57.88 58.17 3ise h LEU 150 Cb 0.66 -0.14 -0.13 0.00 0.09 0.00 0.00 40.66 41.14 3ise h LEU 150 CO -0.98 0.71 -0.42 -0.61 0.09 0.00 0.00 178.44 177.23 3ise h GLN 151 N 0.29 -0.09 0.00 1.13 4.15 -0.78 0.53 115.11 120.34 3ise h GLN 151 Ca 0.08 0.01 0.00 0.00 0.77 0.00 0.00 58.65 59.50 3ise h GLN 151 Cb 0.47 0.02 0.00 0.00 0.21 0.00 0.00 27.48 28.18 3ise h GLN 151 CO 0.02 -0.06 0.01 0.43 -1.93 0.00 0.00 178.83 177.29 3ise n SER 152 N -5.42 0.00 -0.14 -0.69 7.64 -0.32 -2.27 113.62 112.42 3ise n SER 152 Ca 0.05 0.30 0.06 0.00 1.01 0.00 0.00 58.87 60.30 3ise n SER 152 Cb 0.36 -0.30 0.08 0.00 -1.01 0.00 0.00 64.21 63.34 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 -1.30 0.00 -0.02 1.43 8.25 0.16 -4.68 115.22 119.06 3ise n HIS 153 Ca 0.00 -0.66 -0.16 0.00 -0.26 0.00 0.00 57.72 56.64 3ise n HIS 153 Cb 0.01 -0.10 -0.11 0.00 1.12 0.00 0.00 29.99 30.91 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 0.30 -6.14 -0.41 2.07 -1.20 -2.10 114.93 107.46 3ise h MET 154 Ca 0.00 -0.29 -0.66 0.00 -2.07 0.00 0.00 59.70 56.68 3ise h MET 154 Cb 1.00 0.08 -0.11 0.00 -1.87 0.00 0.00 31.60 30.69 3ise h MET 154 CO 0.00 0.98 -0.62 -1.01 1.07 0.00 0.00 176.91 177.33 3ise s HIS 155 N -3.32 3.14 -2.30 -0.22 3.76 -1.26 -1.97 115.29 113.12 3ise s HIS 155 Ca -0.14 0.10 0.30 0.00 -0.15 0.00 0.00 55.06 55.16 3ise s HIS 155 Cb 0.03 -1.66 1.39 0.00 1.11 0.00 0.00 32.58 33.44 3ise s HIS 155 CO 0.78 0.50 1.94 0.39 -0.85 0.00 0.00 174.74 177.50