#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ise s ASP 4 N 0.00 6.62 0.19 1.61 2.15 -1.26 -4.94 116.67 121.04 3ise s ASP 4 Ca 0.00 2.68 -0.08 0.00 0.43 0.00 0.00 52.55 55.58 3ise s ASP 4 Cb 0.00 -2.62 0.10 0.00 -0.30 0.00 0.00 42.92 40.10 3ise s ASP 4 CO 0.00 -0.74 1.64 0.50 -0.17 0.00 0.00 175.17 176.40 3ise h LYS 5 N 5.28 1.01 0.00 4.34 3.64 -2.00 -2.78 116.57 126.07 3ise h LYS 5 Ca -0.46 -0.34 -0.08 0.00 -1.27 0.00 0.00 60.65 58.50 3ise h LYS 5 Cb 1.22 -0.08 -0.01 0.00 -0.41 0.00 0.00 32.23 32.94 3ise h LYS 5 CO 0.80 1.03 -0.39 0.87 -2.27 0.00 0.00 179.45 179.49 3ise h LYS 6 N 0.91 0.00 0.34 1.90 6.56 -1.99 -1.76 116.57 122.53 3ise h LYS 6 Ca 0.15 0.00 -0.02 0.00 -1.06 0.00 0.00 60.65 59.73 3ise h LYS 6 Cb 0.61 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 32.27 3ise h LYS 6 CO 0.04 0.39 -0.16 0.28 -2.06 0.00 0.00 179.45 177.93 3ise h VAL 7 N 0.00 0.67 -0.41 0.50 2.07 -1.90 -1.00 116.25 116.19 3ise h VAL 7 Ca -0.00 -0.37 0.10 0.00 0.82 0.00 0.00 66.70 67.24 3ise h VAL 7 Cb 0.83 0.87 -0.02 0.00 -1.52 0.00 0.00 31.29 31.45 3ise h VAL 7 CO 0.05 0.07 0.29 0.40 0.02 0.00 0.00 177.57 178.40 3ise h ILE 8 N -0.67 0.84 -0.07 4.57 2.04 -1.27 0.67 117.51 123.61 3ise h ILE 8 Ca -0.05 -0.03 -0.20 0.00 1.00 0.00 0.00 64.86 65.58 3ise h ILE 8 Cb 0.47 0.74 0.01 0.00 -0.74 0.00 0.00 36.82 37.31 3ise h ILE 8 CO 0.08 0.02 -0.73 1.56 0.00 0.00 0.00 178.15 179.07 3ise h GLN 9 N 0.09 0.62 -0.75 2.37 4.20 -1.22 -1.76 115.11 118.66 3ise h GLN 9 Ca 0.19 -0.57 -0.01 0.00 0.06 0.00 0.00 58.65 58.32 3ise h GLN 9 Cb 0.66 0.14 -0.04 0.00 0.30 0.00 0.00 27.48 28.54 3ise h GLN 9 CO -0.02 1.19 0.43 0.45 -0.67 0.00 0.00 178.83 180.21 3ise h HIS 10 N 0.26 1.02 -0.56 2.96 3.86 0.45 -0.50 115.15 122.64 3ise h HIS 10 Ca -0.07 -0.02 -0.04 0.00 -1.16 0.00 0.00 60.37 59.09 3ise h HIS 10 Cb 1.39 -0.33 -0.02 0.00 1.06 0.00 0.00 27.41 29.51 3ise h HIS 10 CO 0.11 0.71 0.21 -0.07 0.86 0.00 0.00 177.93 179.74 3ise h LEU 11 N 1.04 0.78 -1.59 2.43 3.38 0.22 -2.08 115.31 119.49 3ise h LEU 11 Ca 0.27 -0.18 -0.04 0.00 0.09 0.00 0.00 57.88 58.01 3ise h LEU 11 Cb 0.01 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 40.55 3ise h LEU 11 CO -0.05 0.75 -0.21 0.78 0.09 0.00 0.00 178.44 179.80 3ise h ASN 12 N 0.77 0.00 0.10 -0.43 2.35 -1.03 -1.53 115.58 115.81 3ise h ASN 12 Ca 0.18 0.00 -0.27 0.00 -0.55 0.00 0.00 56.30 55.66 3ise h ASN 12 Cb 0.23 0.00 0.02 0.00 0.05 0.00 0.00 38.32 38.62 3ise h ASN 12 CO -0.01 0.21 -1.11 0.50 -1.65 0.00 0.00 177.43 175.37 3ise h LYS 13 N 0.00 0.63 -0.16 0.81 3.64 -0.46 -0.69 116.57 120.34 3ise h LYS 13 Ca -0.00 -0.74 -0.00 0.00 -1.27 0.00 0.00 60.65 58.63 3ise h LYS 13 Cb 0.48 0.23 -0.01 0.00 -0.41 0.00 0.00 32.23 32.52 3ise h LYS 13 CO 0.03 1.32 0.09 0.82 -2.27 0.00 0.00 179.45 179.44 3ise h ILE 14 N 0.33 1.08 -0.36 2.00 1.08 -1.31 -1.21 117.51 119.11 3ise h ILE 14 Ca -0.15 -0.21 0.08 0.00 -0.39 0.00 0.00 64.86 64.19 3ise h ILE 14 Cb 1.77 0.94 -0.08 0.00 -3.07 0.00 0.00 36.82 36.39 3ise h ILE 14 CO 0.21 0.08 -0.14 0.25 -0.69 0.00 0.00 178.15 177.86 3ise h LEU 15 N 0.17 -0.49 -0.93 1.44 5.85 -1.23 0.31 115.31 120.42 3ise h LEU 15 Ca 0.06 0.13 0.13 0.00 0.84 0.00 0.00 57.88 59.03 3ise h LEU 15 Cb 0.04 0.29 -0.09 0.00 0.37 0.00 0.00 40.66 41.27 3ise h LEU 15 CO -0.01 -0.18 0.55 1.23 -0.34 0.00 0.00 178.44 179.70 3ise h GLY 16 N -0.07 1.53 1.37 3.75 0.00 -0.82 0.31 103.07 109.15 3ise h GLY 16 Ca 0.18 -0.36 -0.12 0.00 0.00 0.00 0.00 47.33 47.03 3ise h GLY 16 CO -0.41 0.08 -0.28 3.43 0.00 0.00 0.00 176.54 179.35 3ise h ASN 17 N 0.84 0.73 -0.21 0.19 2.35 0.18 -2.88 115.58 116.79 3ise h ASN 17 Ca 0.48 -0.28 -0.03 0.00 -0.55 0.00 0.00 56.30 55.92 3ise h ASN 17 Cb 0.56 -0.20 -0.01 0.00 0.05 0.00 0.00 38.32 38.72 3ise h ASN 17 CO -0.30 0.97 0.03 -0.33 -1.65 0.00 0.00 177.43 176.15 3ise h GLU 18 N 0.61 0.34 -0.97 0.81 4.39 0.17 -1.59 114.58 118.34 3ise h GLU 18 Ca 0.08 -0.09 0.21 0.00 0.34 0.00 0.00 59.36 59.89 3ise h GLU 18 Cb 0.79 -0.04 -0.09 0.00 -0.10 0.00 0.00 28.75 29.31 3ise h GLU 18 CO 0.06 0.50 0.62 -0.07 -1.16 0.00 0.00 179.01 178.96 3ise h LEU 19 N 0.13 0.59 -0.32 1.33 3.38 -0.48 0.16 115.31 120.09 3ise h LEU 19 Ca 0.06 0.07 -0.07 0.00 0.09 0.00 0.00 57.88 58.04 3ise h LEU 19 Cb 0.33 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 41.03 3ise h LEU 19 CO 0.00 0.20 -0.06 0.40 0.09 0.00 0.00 178.44 179.08 3ise h ILE 20 N 0.57 1.28 -0.34 1.22 2.04 -1.26 -3.17 117.51 117.84 3ise h ILE 20 Ca 0.54 -1.09 -0.15 0.00 1.00 0.00 0.00 64.86 65.16 3ise h ILE 20 Cb 1.10 1.32 -0.01 0.00 -0.74 0.00 0.00 36.82 38.50 3ise h ILE 20 CO -0.29 0.35 -0.38 0.00 0.00 0.00 0.00 178.15 177.84 3ise h ALA 21 N 0.81 0.68 -0.25 1.87 0.00 0.19 -0.05 119.26 122.52 3ise h ALA 21 Ca 0.08 -0.44 0.06 0.00 0.00 0.00 0.00 54.91 54.61 3ise h ALA 21 Cb 0.55 -0.12 -0.08 0.00 0.00 0.00 0.00 17.79 18.14 3ise h ALA 21 CO 0.03 0.67 -0.39 0.82 0.00 0.00 0.00 179.25 180.37 3ise h ILE 22 N 0.67 0.17 -0.16 0.00 2.04 -0.91 0.41 117.51 119.73 3ise h ILE 22 Ca 0.06 0.00 -0.21 0.00 1.00 0.00 0.00 64.86 65.71 3ise h ILE 22 Cb 0.94 0.17 0.00 0.00 -0.74 0.00 0.00 36.82 37.19 3ise h ILE 22 CO 0.09 0.00 -0.72 0.78 0.00 0.00 0.00 178.15 178.30 3ise h ASN 23 N -0.39 0.83 0.76 1.72 4.21 -1.49 0.79 115.58 122.01 3ise h ASN 23 Ca 0.11 -0.52 -0.03 0.00 1.21 0.00 0.00 56.30 57.07 3ise h ASN 23 Cb 0.59 -0.24 -0.00 0.00 -1.12 0.00 0.00 38.32 37.54 3ise h ASN 23 CO -0.46 1.30 -0.47 -0.61 -1.29 0.00 0.00 177.43 175.89 3ise h GLN 24 N 0.50 -1.12 -0.57 0.81 4.15 -0.75 -0.88 115.11 117.25 3ise h GLN 24 Ca -0.03 0.08 -0.03 0.00 0.77 0.00 0.00 58.65 59.44 3ise h GLN 24 Cb 1.33 0.25 -0.03 0.00 0.21 0.00 0.00 27.48 29.24 3ise h GLN 24 CO 0.14 -0.74 0.25 1.88 -1.93 0.00 0.00 178.83 178.43 3ise h TYR 25 N -1.16 0.81 -0.14 3.99 0.05 -0.16 -1.21 116.97 119.16 3ise h TYR 25 Ca -0.10 -0.03 -0.05 0.00 0.05 0.00 0.00 58.73 58.60 3ise h TYR 25 Cb 0.93 -0.25 -0.00 0.00 1.01 0.00 0.00 36.73 38.41 3ise h TYR 25 CO -0.11 0.62 -0.10 0.35 -1.05 0.00 0.00 178.16 177.87 3ise h PHE 26 N 0.81 0.36 -0.82 4.88 3.04 -0.68 -0.62 116.94 123.91 3ise h PHE 26 Ca 0.20 -0.10 0.03 0.00 3.98 0.00 0.00 57.97 62.08 3ise h PHE 26 Cb 0.13 -0.08 -0.05 0.00 2.56 0.00 0.00 35.95 38.51 3ise h PHE 26 CO 0.01 0.67 0.52 1.25 -2.02 0.00 0.00 178.31 178.75 3ise h LEU 27 N -0.06 0.87 -1.04 0.59 5.85 -0.92 -1.52 115.31 119.09 3ise h LEU 27 Ca 0.03 -0.00 -0.07 0.00 0.84 0.00 0.00 57.88 58.67 3ise h LEU 27 Cb 0.60 -0.19 -0.02 0.00 0.37 0.00 0.00 40.66 41.42 3ise h LEU 27 CO 0.03 0.60 -0.08 0.45 -0.34 0.00 0.00 178.44 179.10 3ise h HIS 28 N 1.02 0.64 0.17 1.25 3.86 -1.10 -0.24 115.15 120.76 3ise h HIS 28 Ca 0.33 -0.09 0.01 0.00 -1.16 0.00 0.00 60.37 59.46 3ise h HIS 28 Cb 0.01 -0.17 -0.03 0.00 1.06 0.00 0.00 27.41 28.28 3ise h HIS 28 CO -0.03 0.66 -0.24 1.03 0.86 0.00 0.00 177.93 180.22 3ise h SER 29 N 0.56 -0.65 0.16 2.45 0.87 -0.27 -1.07 113.55 115.59 3ise h SER 29 Ca 0.11 0.07 -0.09 0.00 -1.23 0.00 0.00 61.79 60.65 3ise h SER 29 Cb 0.47 0.24 -0.01 0.00 -0.44 0.00 0.00 62.40 62.66 3ise h SER 29 CO 0.02 -0.34 -0.31 0.03 -0.53 0.00 0.00 176.83 175.71 3ise h ARG 30 N -0.47 0.24 -0.43 2.24 -0.00 -1.08 -1.73 114.38 113.15 3ise h ARG 30 Ca 0.01 -0.09 -0.03 0.00 -0.50 0.00 0.00 59.98 59.38 3ise h ARG 30 Cb 0.47 -0.01 -0.02 0.00 0.00 0.00 0.00 29.97 30.40 3ise h ARG 30 CO -0.10 0.53 0.16 0.52 0.00 0.00 0.00 179.97 181.09 3ise h MET 31 N 0.21 0.64 -0.83 0.04 2.86 -0.74 -1.12 114.93 115.99 3ise h MET 31 Ca 0.03 -0.12 -0.03 0.00 -2.06 0.00 0.00 59.70 57.52 3ise h MET 31 Cb 0.66 -0.10 -0.04 0.00 0.06 0.00 0.00 31.60 32.18 3ise h MET 31 CO 0.05 0.60 0.39 -1.49 1.06 0.00 0.00 176.91 177.52 3ise h TRP 32 N 0.54 1.21 -0.54 -0.22 6.55 -0.92 -2.47 115.95 120.09 3ise h TRP 32 Ca 0.14 -0.06 0.00 0.00 0.95 0.00 0.00 58.89 59.92 3ise h TRP 32 Cb 0.20 -0.37 -0.03 0.00 -0.86 0.00 0.00 29.16 28.11 3ise h TRP 32 CO 0.00 0.88 0.34 -0.91 -1.05 0.00 0.00 178.44 177.70 3ise h ASN 33 N 1.19 0.64 -0.93 -3.49 -0.26 -1.11 -0.51 115.58 111.11 3ise h ASN 33 Ca 0.28 -0.04 0.09 0.00 -0.56 0.00 0.00 56.30 56.07 3ise h ASN 33 Cb 0.13 -0.16 -0.07 0.00 -1.06 0.00 0.00 38.32 37.16 3ise h ASN 33 CO -0.03 0.49 0.58 -0.78 -1.06 0.00 0.00 177.43 176.63 3ise h ASP 34 N 0.73 0.88 0.69 5.81 3.58 -0.97 -2.03 116.42 125.10 3ise h ASP 34 Ca 0.20 0.03 0.00 0.00 0.42 0.00 0.00 57.03 57.68 3ise h ASP 34 Cb -0.04 -0.15 0.00 0.00 1.72 0.00 0.00 39.33 40.86 3ise h ASP 34 CO -0.04 0.52 0.00 0.79 -2.88 0.00 0.00 179.24 177.63 3ise n TRP 35 N -4.62 0.00 -0.64 0.28 8.01 -0.95 -4.90 117.44 114.63 3ise n TRP 35 Ca 0.15 0.00 0.00 0.00 -1.31 0.00 0.00 57.50 56.34 3ise n TRP 35 Cb 0.26 -0.36 0.00 0.00 -2.01 0.00 0.00 31.31 29.20 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 1.25 0.63 2.83 6.99 0.00 -0.76 -4.98 105.19 111.15 3ise n GLY 36 Ca 0.11 -0.46 -0.42 0.00 0.00 0.00 0.00 46.02 45.25 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 6.89 0.23 0.99 4.77 -0.24 -4.49 117.00 125.15 3ise n LEU 37 Ca 0.00 -5.17 0.08 0.00 -0.03 0.00 0.00 56.01 50.89 3ise n LEU 37 Cb 0.00 -1.27 0.55 0.00 -2.33 0.00 0.00 43.42 40.36 3ise n LEU 37 CO 0.00 1.80 0.86 0.11 -1.33 0.00 0.00 177.39 178.83 3ise h LYS 38 N 5.02 0.00 -0.07 3.23 1.57 -1.17 -0.23 116.57 124.92 3ise h LYS 38 Ca 0.37 0.00 -0.13 0.00 -1.87 0.00 0.00 60.65 59.02 3ise h LYS 38 Cb 0.50 0.00 0.01 0.00 0.08 0.00 0.00 32.23 32.82 3ise h LYS 38 CO 1.34 0.22 -0.46 -0.09 -0.57 0.00 0.00 179.45 179.89 3ise h ARG 39 N 0.00 0.44 -0.77 3.15 2.43 -1.42 0.50 114.38 118.71 3ise h ARG 39 Ca -0.00 -0.38 -0.04 0.00 -0.81 0.00 0.00 59.98 58.75 3ise h ARG 39 Cb 0.51 0.08 -0.03 0.00 -0.42 0.00 0.00 29.97 30.10 3ise h ARG 39 CO 0.03 1.02 0.33 -0.07 -1.51 0.00 0.00 179.97 179.77 3ise h LEU 40 N -0.01 1.03 -0.63 3.80 3.38 -1.61 -1.44 115.31 119.83 3ise h LEU 40 Ca -0.04 -0.14 0.11 0.00 0.09 0.00 0.00 57.88 57.90 3ise h LEU 40 Cb 1.12 -0.27 -0.08 0.00 0.09 0.00 0.00 40.66 41.52 3ise h LEU 40 CO 0.09 0.90 0.20 1.23 0.09 0.00 0.00 178.44 180.95 3ise h GLY 41 N 1.14 0.87 0.94 0.83 0.00 -0.81 -0.28 103.07 105.76 3ise h GLY 41 Ca 0.26 -0.09 -0.19 0.00 0.00 0.00 0.00 47.33 47.31 3ise h GLY 41 CO -0.03 -0.07 -0.71 0.00 0.00 0.00 0.00 176.54 175.73 3ise h ALA 42 N 1.46 0.13 -0.83 3.60 0.00 -0.59 -2.47 119.26 120.56 3ise h ALA 42 Ca 0.33 -0.59 0.06 0.00 0.00 0.00 0.00 54.91 54.70 3ise h ALA 42 Cb 0.45 0.03 -0.06 0.00 0.00 0.00 0.00 17.79 18.21 3ise h ALA 42 CO -0.36 0.47 0.51 1.25 0.00 0.00 0.00 179.25 181.12 3ise h HIS 43 N 0.12 0.95 0.00 0.00 6.17 -1.10 -1.93 115.15 119.35 3ise h HIS 43 Ca -0.08 0.03 -0.08 0.00 0.71 0.00 0.00 60.37 60.95 3ise h HIS 43 Cb 1.39 -0.30 -0.01 0.00 2.52 0.00 0.00 27.41 31.00 3ise h HIS 43 CO 0.12 0.49 -0.37 1.49 0.71 0.00 0.00 177.93 180.37 3ise h GLU 44 N 0.94 0.00 -0.06 5.26 4.57 -0.97 -2.10 114.58 122.22 3ise h GLU 44 Ca 0.36 0.00 -0.23 0.00 -1.18 0.00 0.00 59.36 58.31 3ise h GLU 44 Cb 0.15 0.00 0.01 0.00 -0.16 0.00 0.00 28.75 28.75 3ise h GLU 44 CO -0.17 0.37 -0.89 -0.92 -1.18 0.00 0.00 179.01 176.23 3ise h TYR 45 N 0.00 0.85 -0.22 0.92 3.20 -0.93 -2.41 116.97 118.37 3ise h TYR 45 Ca -0.00 -0.42 -0.11 0.00 3.14 0.00 0.00 58.73 61.34 3ise h TYR 45 Cb 0.94 -0.11 -0.01 0.00 1.54 0.00 0.00 36.73 39.09 3ise h TYR 45 CO 0.00 1.24 -0.33 0.45 -1.64 0.00 0.00 178.16 177.88 3ise h HIS 46 N 0.37 0.54 -0.75 -3.82 3.86 -1.06 -0.80 115.15 113.48 3ise h HIS 46 Ca -0.08 -0.13 0.01 0.00 -1.16 0.00 0.00 60.37 59.01 3ise h HIS 46 Cb 1.51 -0.12 -0.04 0.00 1.06 0.00 0.00 27.41 29.82 3ise h HIS 46 CO 0.08 0.74 0.50 0.93 0.86 0.00 0.00 177.93 181.04 3ise h GLU 47 N 0.40 0.99 -0.27 2.45 4.39 -1.30 -1.74 114.58 119.50 3ise h GLU 47 Ca 0.05 -0.06 -0.09 0.00 0.34 0.00 0.00 59.36 59.60 3ise h GLU 47 Cb 0.77 -0.22 -0.01 0.00 -0.10 0.00 0.00 28.75 29.19 3ise h GLU 47 CO 0.06 0.65 -0.18 1.03 -1.16 0.00 0.00 179.01 179.41 3ise h SER 48 N 1.02 0.62 -0.63 1.42 0.87 -0.89 -2.57 113.55 113.38 3ise h SER 48 Ca 0.28 -0.44 0.08 0.00 -1.23 0.00 0.00 61.79 60.48 3ise h SER 48 Cb -0.11 -0.17 -0.06 0.00 -0.44 0.00 0.00 62.40 61.61 3ise h SER 48 CO -0.06 0.92 0.30 0.40 -0.53 0.00 0.00 176.83 177.86 3ise h ILE 49 N 0.32 0.86 -0.40 2.23 1.08 -0.79 -1.38 117.51 119.43 3ise h ILE 49 Ca 0.05 -0.18 0.00 0.00 -0.39 0.00 0.00 64.86 64.34 3ise h ILE 49 Cb 0.72 0.28 -0.02 0.00 -3.07 0.00 0.00 36.82 34.73 3ise h ILE 49 CO 0.05 0.10 0.25 0.44 -0.69 0.00 0.00 178.15 178.30 3ise h ASP 50 N 0.53 0.46 -0.56 1.72 3.32 -1.32 -1.42 116.42 119.16 3ise h ASP 50 Ca 0.30 -0.03 -0.04 0.00 0.02 0.00 0.00 57.03 57.28 3ise h ASP 50 Cb 0.30 -0.12 -0.03 0.00 0.22 0.00 0.00 39.33 39.71 3ise h ASP 50 CO -0.25 0.36 0.20 -0.33 -1.72 0.00 0.00 179.24 177.50 3ise h GLU 51 N 0.53 0.90 -0.90 3.56 4.39 -1.08 -0.95 114.58 121.03 3ise h GLU 51 Ca 0.14 -0.16 0.12 0.00 0.34 0.00 0.00 59.36 59.80 3ise h GLU 51 Cb -0.03 -0.15 -0.07 0.00 -0.10 0.00 0.00 28.75 28.40 3ise h GLU 51 CO -0.03 0.77 0.58 0.52 -1.16 0.00 0.00 179.01 179.68 3ise h MET 52 N 0.88 0.78 -0.01 2.33 2.86 -0.68 -1.39 114.93 119.70 3ise h MET 52 Ca 0.20 -0.05 -0.21 0.00 -2.06 0.00 0.00 59.70 57.59 3ise h MET 52 Cb 0.23 -0.18 -0.00 0.00 0.06 0.00 0.00 31.60 31.71 3ise h MET 52 CO -0.01 0.52 -0.87 0.87 1.06 0.00 0.00 176.91 178.47 3ise h LYS 53 N 0.81 0.31 0.02 1.72 1.57 -0.13 -1.20 116.57 119.67 3ise h LYS 53 Ca 0.43 -0.32 -0.00 0.00 -1.87 0.00 0.00 60.65 58.89 3ise h LYS 53 Cb 0.55 0.09 0.00 0.00 0.08 0.00 0.00 32.23 32.95 3ise h LYS 53 CO -0.20 1.01 -0.01 0.45 -0.57 0.00 0.00 179.45 180.13 3ise h HIS 54 N 0.18 -0.03 -0.60 -1.35 3.86 -1.09 -2.18 115.15 113.95 3ise h HIS 54 Ca -0.06 -0.00 0.10 0.00 -1.16 0.00 0.00 60.37 59.25 3ise h HIS 54 Cb 1.49 0.01 -0.07 0.00 1.06 0.00 0.00 27.41 29.90 3ise h HIS 54 CO 0.04 0.02 0.21 0.00 0.86 0.00 0.00 177.93 179.06 3ise h ALA 55 N 0.91 0.76 -0.71 2.45 0.00 -1.02 -1.04 119.26 120.61 3ise h ALA 55 Ca -0.00 0.09 0.09 0.00 0.00 0.00 0.00 54.91 55.09 3ise h ALA 55 Cb 0.06 0.08 -0.07 0.00 0.00 0.00 0.00 17.79 17.85 3ise h ALA 55 CO 0.00 -0.22 0.36 0.22 0.00 0.00 0.00 179.25 179.62 3ise h ASP 56 N 0.37 0.47 0.16 0.00 3.58 -0.89 -1.48 116.42 118.63 3ise h ASP 56 Ca 0.30 0.06 -0.26 0.00 0.42 0.00 0.00 57.03 57.55 3ise h ASP 56 Cb 0.39 -0.02 0.02 0.00 1.72 0.00 0.00 39.33 41.43 3ise h ASP 56 CO -0.32 0.27 -1.06 0.11 -2.88 0.00 0.00 179.24 175.36 3ise h LYS 57 N 0.61 0.58 -0.67 0.28 1.57 -0.59 -2.22 116.57 116.13 3ise h LYS 57 Ca 0.35 -0.66 0.13 0.00 -1.87 0.00 0.00 60.65 58.60 3ise h LYS 57 Cb 0.36 0.20 -0.09 0.00 0.08 0.00 0.00 32.23 32.78 3ise h LYS 57 CO -0.26 1.27 0.19 -0.07 -0.57 0.00 0.00 179.45 180.00 3ise h LEU 58 N 0.31 0.09 -0.44 2.94 3.38 -1.15 -0.72 115.31 119.72 3ise h LEU 58 Ca -0.13 0.12 -0.02 0.00 0.09 0.00 0.00 57.88 57.94 3ise h LEU 58 Cb 1.71 0.14 -0.02 0.00 0.09 0.00 0.00 40.66 42.59 3ise h LEU 58 CO 0.20 0.03 0.20 0.40 0.09 0.00 0.00 178.44 179.36 3ise h ILE 59 N 0.32 1.19 -0.21 1.22 2.04 -1.04 -1.01 117.51 120.02 3ise h ILE 59 Ca 0.36 -0.56 -0.11 0.00 1.00 0.00 0.00 64.86 65.55 3ise h ILE 59 Cb 0.56 0.74 -0.01 0.00 -0.74 0.00 0.00 36.82 37.37 3ise h ILE 59 CO -0.42 0.21 -0.36 -0.33 0.00 0.00 0.00 178.15 177.25 3ise h GLU 60 N 0.57 0.45 -0.40 2.37 5.08 -0.90 -0.30 114.58 121.46 3ise h GLU 60 Ca 0.15 -0.21 -0.08 0.00 -1.00 0.00 0.00 59.36 58.22 3ise h GLU 60 Cb 0.15 -0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.38 3ise h GLU 60 CO -0.02 0.75 -0.08 -0.09 -1.00 0.00 0.00 179.01 178.58 3ise h ARG 61 N 0.39 0.75 -0.24 2.33 9.65 -0.97 -2.55 114.38 123.73 3ise h ARG 61 Ca 0.04 -0.28 -0.07 0.00 -1.10 0.00 0.00 59.98 58.57 3ise h ARG 61 Cb 0.81 -0.05 -0.01 0.00 -1.39 0.00 0.00 29.97 29.34 3ise h ARG 61 CO 0.07 0.88 -0.11 0.82 2.80 0.00 0.00 179.97 184.42 3ise h ILE 62 N 0.57 1.30 0.00 1.20 2.04 -0.36 -1.50 117.51 120.75 3ise h ILE 62 Ca 0.10 -1.19 -0.00 0.00 1.00 0.00 0.00 64.86 64.77 3ise h ILE 62 Cb 0.60 1.56 -0.00 0.00 -0.74 0.00 0.00 36.82 38.24 3ise h ILE 62 CO 0.04 0.37 -0.02 -0.07 0.00 0.00 0.00 178.15 178.46 3ise h LEU 63 N 0.23 0.00 0.17 1.44 -0.00 -1.07 -1.36 115.31 114.71 3ise h LEU 63 Ca 0.05 0.00 -0.30 0.00 -0.00 0.00 0.00 57.88 57.63 3ise h LEU 63 Cb 0.61 0.00 0.01 0.00 -0.00 0.00 0.00 40.66 41.29 3ise h LEU 63 CO 0.03 0.02 -1.38 0.15 -0.00 0.00 0.00 178.44 177.26 3ise h PHE 64 N 0.00 0.66 0.00 1.13 3.57 -0.86 -2.81 116.94 118.62 3ise h PHE 64 Ca -0.00 -0.48 0.00 0.00 3.53 0.00 0.00 57.97 61.02 3ise h PHE 64 Cb 0.09 -0.03 0.00 0.00 2.79 0.00 0.00 35.95 38.80 3ise h PHE 64 CO 0.00 1.41 0.00 1.28 -2.23 0.00 0.00 178.31 178.77 3ise n LEU 65 N -3.58 0.00 -1.17 0.59 4.77 -0.80 -4.88 117.00 111.92 3ise n LEU 65 Ca -0.13 0.00 -0.13 0.00 -0.03 0.00 0.00 56.01 55.72 3ise n LEU 65 Cb 1.06 0.00 -0.04 0.00 -2.33 0.00 0.00 43.42 42.11 3ise n LEU 65 CO 0.56 0.00 -0.14 -0.62 -1.33 0.00 0.00 177.39 175.86 3ise n GLU 66 N -0.80 -0.95 -0.52 3.23 1.02 -0.88 -3.50 120.64 118.25 3ise n GLU 66 Ca 0.13 0.84 -0.02 0.00 -0.02 0.00 0.00 57.16 58.10 3ise n GLU 66 Cb 0.06 -4.95 0.01 0.00 -0.02 0.00 0.00 31.44 26.54 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 -1.26 0.09 3.06 0.62 0.00 -0.57 -5.00 105.19 102.13 3ise n GLY 67 Ca -0.14 -1.86 -0.32 0.00 0.00 0.00 0.00 46.02 43.71 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 2.58 0.17 0.99 1.43 -1.26 -4.44 118.68 118.15 3ise s LEU 68 Ca 0.04 -0.97 -0.31 0.00 -1.03 0.00 0.00 54.13 51.87 3ise s LEU 68 Cb -0.00 -1.40 -0.09 0.00 0.03 0.00 0.00 46.19 44.73 3ise s LEU 68 CO 0.03 -0.11 1.36 -2.84 0.23 0.00 0.00 176.35 175.02 3ise s PRO 69 N 1.27 4.34 -0.66 1.29 0.02 -1.26 -4.97 135.00 135.04 3ise s PRO 69 Ca -0.02 2.10 -0.12 0.00 0.02 0.00 0.00 61.00 62.98 3ise s PRO 69 Cb -0.16 -3.20 0.17 0.00 0.02 0.00 0.00 34.50 31.33 3ise s PRO 69 CO -0.09 -0.35 0.58 1.21 -0.33 0.00 0.00 177.00 178.02 3ise s ASN 70 N 0.64 6.21 -0.10 2.53 2.47 -1.26 -4.87 114.94 120.57 3ise s ASN 70 Ca 0.60 -2.36 0.17 0.00 0.42 0.00 0.00 52.86 51.69 3ise s ASN 70 Cb -0.37 -2.12 0.61 0.00 -1.45 0.00 0.00 41.25 37.91 3ise s ASN 70 CO 0.36 -0.63 1.52 0.18 -3.72 0.00 0.00 177.10 174.81 3ise n LEU 71 N 4.38 4.26 0.00 3.21 4.32 -1.26 -4.47 117.00 127.43 3ise n LEU 71 Ca 0.02 -2.45 -0.11 0.00 -0.02 0.00 0.00 56.01 53.46 3ise n LEU 71 Cb 0.43 -0.50 -0.14 0.00 -1.62 0.00 0.00 43.42 41.59 3ise n LEU 71 CO 0.40 0.78 -0.45 -0.61 -1.22 0.00 0.00 177.39 176.29 3ise h GLN 72 N 3.32 0.06 -4.97 3.23 5.75 -2.03 -3.46 115.11 117.01 3ise h GLN 72 Ca 0.00 -0.10 -0.63 0.00 -0.15 0.00 0.00 58.65 57.77 3ise h GLN 72 Cb 1.30 0.04 -0.16 0.00 1.07 0.00 0.00 27.48 29.73 3ise h GLN 72 CO 0.18 0.71 -0.52 -0.51 -2.65 0.00 0.00 178.83 176.04 3ise s ASP 73 N -6.37 6.00 -0.16 -0.69 1.01 -1.26 -5.04 116.67 110.15 3ise s ASP 73 Ca -0.06 0.02 0.01 0.00 0.71 0.00 0.00 52.55 53.22 3ise s ASP 73 Cb 0.08 -2.10 0.02 0.00 1.01 0.00 0.00 42.92 41.93 3ise s ASP 73 CO 0.82 -0.01 -0.17 -0.22 0.21 0.00 0.00 175.17 175.80 3ise s LEU 74 N 1.49 1.91 0.00 1.23 2.96 -1.26 -4.89 118.68 120.11 3ise s LEU 74 Ca 0.07 -0.57 0.00 0.00 -0.22 0.00 0.00 54.13 53.41 3ise s LEU 74 Cb -0.15 -1.33 0.00 0.00 0.50 0.00 0.00 46.19 45.21 3ise s LEU 74 CO 0.08 -0.03 0.00 0.61 -1.32 0.00 0.00 176.35 175.69 3ise n GLY 75 N 4.70 -0.07 3.56 7.98 0.00 -1.26 -4.96 105.19 115.14 3ise n GLY 75 Ca -0.19 -1.60 -0.43 0.00 0.00 0.00 0.00 46.02 43.80 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 0.18 3.48 0.22 1.61 2.47 -1.26 -4.98 119.74 121.46 3ise s LYS 76 Ca 0.00 0.08 -0.31 0.00 -1.56 0.00 0.00 55.97 54.18 3ise s LYS 76 Cb 0.00 -3.98 -0.10 0.00 -1.46 0.00 0.00 37.83 32.29 3ise s LYS 76 CO 0.00 -1.39 1.52 -0.51 0.16 0.00 0.00 175.35 175.13 3ise s LEU 77 N 4.06 4.37 -1.07 5.43 1.02 -1.26 -4.96 118.68 126.27 3ise s LEU 77 Ca 0.37 2.69 -0.08 0.00 0.02 0.00 0.00 54.13 57.13 3ise s LEU 77 Cb -0.10 -3.61 0.27 0.00 0.02 0.00 0.00 46.19 42.76 3ise s LEU 77 CO 0.25 -0.79 1.05 -0.76 0.02 0.00 0.00 176.35 176.11 3ise s LEU 78 N 0.27 6.22 -0.10 1.79 1.43 -1.26 -5.03 118.68 122.00 3ise s LEU 78 Ca 0.65 -3.60 -0.26 0.00 -1.03 0.00 0.00 54.13 49.89 3ise s LEU 78 Cb -0.44 -2.16 -0.03 0.00 0.03 0.00 0.00 46.19 43.60 3ise s LEU 78 CO 0.39 -0.28 0.83 -0.63 0.23 0.00 0.00 176.35 176.89 3ise s ILE 79 N -1.25 4.93 0.83 -0.59 -1.09 -1.26 -4.69 121.20 118.07 3ise s ILE 79 Ca 0.30 1.68 -0.08 0.00 -2.23 0.00 0.00 60.65 60.32 3ise s ILE 79 Cb -0.10 -4.15 0.15 0.00 -1.58 0.00 0.00 42.46 36.79 3ise s ILE 79 CO -0.09 0.13 1.14 -0.83 -1.23 0.00 0.00 174.94 174.06 3ise s GLY 80 N 1.00 1.76 0.00 6.18 0.00 -1.26 -4.98 107.32 110.02 3ise s GLY 80 Ca 0.41 -1.42 0.00 0.00 0.00 0.00 0.00 44.72 43.71 3ise s GLY 80 CO 0.18 -0.78 0.20 -1.84 0.00 0.00 0.00 173.10 170.86 3ise n GLU 81 N -3.25 2.03 -4.00 2.90 0.28 -1.26 -4.86 120.64 112.48 3ise n GLU 81 Ca 0.14 -0.20 -0.16 0.00 -0.16 0.00 0.00 57.16 56.78 3ise n GLU 81 Cb 0.60 -0.64 -0.05 0.00 1.43 0.00 0.00 31.44 32.78 3ise n GLU 81 CO 0.00 0.00 0.00 0.27 -0.16 0.00 0.00 177.13 177.24 3ise n ASN 82 N -0.35 -1.08 -0.10 -1.84 0.23 -1.26 -5.05 115.26 105.82 3ise n ASN 82 Ca 0.00 -2.94 -0.09 0.00 -0.53 0.00 0.00 54.58 51.02 3ise n ASN 82 Cb 0.03 2.14 -0.02 0.00 -2.08 0.00 0.00 39.78 39.85 3ise n ASN 82 CO 0.00 0.00 0.00 0.74 -0.93 0.00 0.00 177.26 177.07 3ise h THR 83 N 2.00 1.14 -0.47 5.53 2.02 -1.99 0.53 112.91 121.68 3ise h THR 83 Ca -0.25 -0.37 -0.08 0.00 0.77 0.00 0.00 66.41 66.48 3ise h THR 83 Cb 1.15 0.82 -0.02 0.00 -1.74 0.00 0.00 68.15 68.36 3ise h THR 83 CO 0.35 0.14 -0.01 -0.61 0.37 0.00 0.00 175.52 175.75 3ise h GLN 84 N 0.38 0.84 -0.45 6.66 4.15 -2.00 -1.90 115.11 122.79 3ise h GLN 84 Ca 0.11 -0.27 -0.09 0.00 0.77 0.00 0.00 58.65 59.16 3ise h GLN 84 Cb 0.08 -0.07 -0.02 0.00 0.21 0.00 0.00 27.48 27.68 3ise h GLN 84 CO -0.02 0.89 -0.10 0.93 -1.93 0.00 0.00 178.83 178.61 3ise h GLU 85 N 0.69 0.81 -0.70 1.69 5.08 -1.95 -2.45 114.58 117.74 3ise h GLU 85 Ca 0.13 -0.26 -0.06 0.00 -1.00 0.00 0.00 59.36 58.17 3ise h GLU 85 Cb 0.53 -0.07 -0.03 0.00 0.50 0.00 0.00 28.75 29.68 3ise h GLU 85 CO 0.03 0.87 0.20 0.52 -1.00 0.00 0.00 179.01 179.63 3ise h MET 86 N 0.73 1.10 -0.19 2.33 2.86 -0.44 0.73 114.93 122.06 3ise h MET 86 Ca 0.12 -0.25 -0.02 0.00 -2.06 0.00 0.00 59.70 57.50 3ise h MET 86 Cb 0.58 -0.15 -0.01 0.00 0.06 0.00 0.00 31.60 32.08 3ise h MET 86 CO 0.04 0.96 0.06 -0.07 1.06 0.00 0.00 176.91 178.95 3ise h LEU 87 N 1.04 0.28 -0.86 1.22 3.38 -1.37 -0.94 115.31 118.05 3ise h LEU 87 Ca 0.22 -0.21 0.02 0.00 0.09 0.00 0.00 57.88 58.01 3ise h LEU 87 Cb 0.33 -0.07 -0.05 0.00 0.09 0.00 0.00 40.66 40.96 3ise h LEU 87 CO -0.00 0.41 0.56 -0.61 0.09 0.00 0.00 178.44 178.90 3ise h GLN 88 N 0.14 1.10 -0.62 1.13 5.75 -1.15 0.62 115.11 122.07 3ise h GLN 88 Ca 0.06 -0.07 -0.05 0.00 -0.15 0.00 0.00 58.65 58.45 3ise h GLN 88 Cb 0.23 -0.25 -0.03 0.00 1.07 0.00 0.00 27.48 28.51 3ise h GLN 88 CO -0.00 0.73 0.21 0.00 -2.65 0.00 0.00 178.83 177.11 3ise h ASP 90 N 0.88 0.53 0.57 0.00 5.19 -0.67 -1.78 116.42 121.14 3ise h ASP 90 Ca 0.20 -0.13 -0.03 0.00 -0.62 0.00 0.00 57.03 56.45 3ise h ASP 90 Cb 0.27 -0.14 0.01 0.00 0.18 0.00 0.00 39.33 39.65 3ise h ASP 90 CO -0.01 0.66 -0.27 0.25 -3.12 0.00 0.00 179.24 176.75 3ise h LEU 91 N 0.51 -0.65 -0.97 1.55 5.85 -0.36 -0.73 115.31 120.51 3ise h LEU 91 Ca 0.10 0.01 0.32 0.00 0.84 0.00 0.00 57.88 59.15 3ise h LEU 91 Cb 0.47 0.17 -0.16 0.00 0.37 0.00 0.00 40.66 41.51 3ise h LEU 91 CO 0.03 -0.24 0.41 0.78 -0.34 0.00 0.00 178.44 179.07 3ise h ASN 92 N -1.19 0.20 -0.25 1.25 2.35 -0.41 0.00 115.58 117.54 3ise h ASN 92 Ca -0.08 0.22 -0.15 0.00 -0.55 0.00 0.00 56.30 55.75 3ise h ASN 92 Cb 0.60 0.25 -0.01 0.00 0.05 0.00 0.00 38.32 39.21 3ise h ASN 92 CO 0.13 -0.25 -0.38 0.25 -1.65 0.00 0.00 177.43 175.52 3ise h LEU 93 N 0.17 0.84 -0.73 1.61 5.85 -1.09 -2.38 115.31 119.58 3ise h LEU 93 Ca 0.70 -0.38 -0.13 0.00 0.84 0.00 0.00 57.88 58.92 3ise h LEU 93 Cb 1.64 -0.24 -0.02 0.00 0.37 0.00 0.00 40.66 42.41 3ise h LEU 93 CO -0.71 1.12 -0.64 -0.33 -0.34 0.00 0.00 178.44 177.55 3ise h GLU 94 N 0.65 0.00 -0.68 1.25 4.39 0.47 -2.07 114.58 118.58 3ise h GLU 94 Ca 0.06 0.00 -0.05 0.00 0.34 0.00 0.00 59.36 59.71 3ise h GLU 94 Cb 0.94 0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 29.56 3ise h GLU 94 CO 0.09 0.64 0.24 -0.07 -1.16 0.00 0.00 179.01 178.74 3ise h LEU 95 N 0.00 0.98 -0.83 1.33 3.38 -0.91 0.03 115.31 119.27 3ise h LEU 95 Ca -0.01 -0.19 -0.08 0.00 0.09 0.00 0.00 57.88 57.69 3ise h LEU 95 Cb 1.13 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 41.60 3ise h LEU 95 CO 0.08 0.91 0.04 0.50 0.09 0.00 0.00 178.44 180.06 3ise h LYS 96 N 0.99 0.91 -0.17 1.13 1.63 -1.30 -2.31 116.57 117.45 3ise h LYS 96 Ca 0.22 -0.25 -0.05 0.00 -0.85 0.00 0.00 60.65 59.73 3ise h LYS 96 Cb 0.26 -0.11 -0.00 0.00 -0.60 0.00 0.00 32.23 31.79 3ise h LYS 96 CO -0.01 0.88 -0.10 0.00 -3.45 0.00 0.00 179.45 176.77 3ise h ALA 97 N 1.18 0.24 -0.53 5.00 0.00 -1.21 -2.82 119.26 121.12 3ise h ALA 97 Ca 0.17 -0.29 0.11 0.00 0.00 0.00 0.00 54.91 54.89 3ise h ALA 97 Cb 0.45 -0.06 -0.09 0.00 0.00 0.00 0.00 17.79 18.09 3ise h ALA 97 CO 0.02 0.07 -0.03 1.15 0.00 0.00 0.00 179.25 180.45 3ise h THR 98 N 0.04 0.55 -0.77 0.00 2.02 -0.90 -1.36 112.91 112.49 3ise h THR 98 Ca 0.04 -0.03 0.00 0.00 0.77 0.00 0.00 66.41 67.19 3ise h THR 98 Cb 0.58 0.46 -0.04 0.00 -1.74 0.00 0.00 68.15 67.42 3ise h THR 98 CO 0.03 0.02 0.49 0.50 0.37 0.00 0.00 175.52 176.92 3ise h LYS 99 N 0.08 1.03 -0.45 6.66 3.64 -1.36 -2.67 116.57 123.51 3ise h LYS 99 Ca 0.26 -0.08 -0.12 0.00 -1.27 0.00 0.00 60.65 59.45 3ise h LYS 99 Cb 0.41 -0.22 -0.01 0.00 -0.41 0.00 0.00 32.23 31.99 3ise h LYS 99 CO -0.47 0.71 -0.20 -0.44 -2.27 0.00 0.00 179.45 176.78 3ise h ASP 100 N 1.05 0.90 -0.58 4.20 3.32 -1.17 -2.38 116.42 121.76 3ise h ASP 100 Ca 0.28 -0.32 0.04 0.00 0.02 0.00 0.00 57.03 57.04 3ise h ASP 100 Cb -0.08 -0.25 -0.04 0.00 0.22 0.00 0.00 39.33 39.18 3ise h ASP 100 CO -0.06 1.07 0.33 -0.07 -1.72 0.00 0.00 179.24 178.80 3ise h LEU 101 N 0.78 0.51 -0.85 1.55 4.07 -1.06 -0.77 115.31 119.54 3ise h LEU 101 Ca 0.11 0.02 -0.08 0.00 0.08 0.00 0.00 57.88 58.00 3ise h LEU 101 Cb 0.74 -0.09 -0.02 0.00 1.08 0.00 0.00 40.66 42.37 3ise h LEU 101 CO 0.06 0.35 -0.03 0.03 -1.08 0.00 0.00 178.44 177.77 3ise h ARG 102 N 0.64 0.83 -0.10 1.13 3.08 -1.39 -1.17 114.38 117.40 3ise h ARG 102 Ca 0.25 -0.24 -0.05 0.00 0.07 0.00 0.00 59.98 60.01 3ise h ARG 102 Cb 0.09 -0.09 -0.01 0.00 0.08 0.00 0.00 29.97 30.05 3ise h ARG 102 CO -0.13 0.85 -0.15 0.93 -1.07 0.00 0.00 179.97 180.40 3ise h GLU 103 N 0.76 0.16 0.02 0.04 5.08 -0.75 -2.28 114.58 117.61 3ise h GLU 103 Ca 0.14 -0.03 -0.23 0.00 -1.00 0.00 0.00 59.36 58.24 3ise h GLU 103 Cb 0.51 -0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.71 3ise h GLU 103 CO 0.03 0.31 -1.08 0.00 -1.00 0.00 0.00 179.01 177.27 3ise h ALA 104 N 1.70 0.32 -0.26 3.43 0.00 -0.62 -2.61 119.26 121.22 3ise h ALA 104 Ca 0.03 -0.93 -0.16 0.00 0.00 0.00 0.00 54.91 53.85 3ise h ALA 104 Cb 0.36 -0.10 -0.00 0.00 0.00 0.00 0.00 17.79 18.05 3ise h ALA 104 CO 0.02 1.21 -0.49 0.82 0.00 0.00 0.00 179.25 180.81 3ise h ILE 105 N 0.01 1.29 -0.12 0.00 2.04 -1.09 0.49 117.51 120.14 3ise h ILE 105 Ca -0.05 -1.70 -0.00 0.00 1.00 0.00 0.00 64.86 64.12 3ise h ILE 105 Cb 1.82 1.62 -0.01 0.00 -0.74 0.00 0.00 36.82 39.51 3ise h ILE 105 CO 0.14 0.54 0.06 0.58 0.00 0.00 0.00 178.15 179.48 3ise h VAL 106 N 0.57 1.09 -0.72 1.67 2.07 -1.41 -1.26 116.25 118.26 3ise h VAL 106 Ca 0.03 -0.24 0.00 0.00 0.82 0.00 0.00 66.70 67.31 3ise h VAL 106 Cb 1.06 1.03 -0.04 0.00 -1.52 0.00 0.00 31.29 31.83 3ise h VAL 106 CO 0.10 0.08 0.46 -0.74 0.02 0.00 0.00 177.57 177.49 3ise h HIS 107 N 0.10 0.93 -0.87 1.57 -0.00 -1.32 -2.72 115.15 112.85 3ise h HIS 107 Ca 0.04 0.01 0.01 0.00 -0.00 0.00 0.00 60.37 60.43 3ise h HIS 107 Cb 0.07 -0.31 -0.04 0.00 -0.00 0.00 0.00 27.41 27.12 3ise h HIS 107 CO -0.04 0.61 0.58 0.00 -0.00 0.00 0.00 177.93 179.07 3ise h GLU 109 N 1.17 0.35 0.00 0.00 4.57 -1.06 0.66 114.58 120.27 3ise h GLU 109 Ca 0.32 -0.11 -0.10 0.00 -1.18 0.00 0.00 59.36 58.29 3ise h GLU 109 Cb -0.13 -0.03 -0.01 0.00 -0.16 0.00 0.00 28.75 28.42 3ise h GLU 109 CO -0.07 0.54 -0.47 0.37 -1.18 0.00 0.00 179.01 178.20 3ise h GLN 110 N 0.32 0.00 -0.47 1.92 4.15 -1.04 -3.00 115.11 116.99 3ise h GLN 110 Ca 0.06 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.48 3ise h GLN 110 Cb 0.53 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.22 3ise h GLN 110 CO 0.04 0.47 0.00 1.33 -1.93 0.00 0.00 178.83 178.74 3ise n VAL 111 N -3.23 0.86 -2.83 2.39 0.24 -0.98 -4.97 118.33 109.81 3ise n VAL 111 Ca 0.02 -0.93 -0.16 0.00 -2.04 0.00 0.00 64.34 61.23 3ise n VAL 111 Cb 0.71 0.62 0.03 0.00 -1.47 0.00 0.00 33.84 33.73 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 1.08 -1.43 -2.80 6.34 8.25 -0.68 -4.95 115.22 121.02 3ise n HIS 112 Ca 0.17 0.40 -0.43 0.00 -0.26 0.00 0.00 57.72 57.59 3ise n HIS 112 Cb 0.51 -3.49 0.00 0.00 1.12 0.00 0.00 29.99 28.14 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 -1.26 5.40 0.15 0.41 -0.08 0.14 -4.82 116.55 116.48 3ise n ASP 113 Ca -0.07 -3.10 0.00 0.00 -1.51 0.00 0.00 54.79 50.11 3ise n ASP 113 Cb 0.58 -1.47 0.28 0.00 2.34 0.00 0.00 41.12 42.85 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 6.34 0.09 -0.14 -0.67 0.05 -1.93 -2.10 116.97 118.60 3ise h TYR 114 Ca 0.31 -0.02 -0.13 0.00 0.05 0.00 0.00 58.73 58.94 3ise h TYR 114 Cb 0.75 -0.02 0.00 0.00 1.01 0.00 0.00 36.73 38.47 3ise h TYR 114 CO 1.09 0.50 -0.40 0.28 -1.05 0.00 0.00 178.16 178.58 3ise h VAL 115 N 0.06 1.36 -0.14 -2.88 2.07 -1.97 -1.01 116.25 113.75 3ise h VAL 115 Ca 0.00 -1.68 0.04 0.00 0.82 0.00 0.00 66.70 65.88 3ise h VAL 115 Cb 0.80 2.04 -0.01 0.00 -1.52 0.00 0.00 31.29 32.61 3ise h VAL 115 CO 0.06 0.51 0.10 0.28 0.02 0.00 0.00 177.57 178.54 3ise h SER 116 N 0.15 0.00 -0.11 0.57 0.02 -1.96 -2.15 113.55 110.06 3ise h SER 116 Ca -0.01 0.00 -0.14 0.00 -0.84 0.00 0.00 61.79 60.80 3ise h SER 116 Cb 1.02 0.00 0.01 0.00 0.14 0.00 0.00 62.40 63.57 3ise h SER 116 CO 0.09 0.00 -0.49 -0.09 -1.14 0.00 0.00 176.83 175.19 3ise h ARG 117 N 0.00 0.54 -0.41 3.45 2.43 -1.04 -2.71 114.38 116.64 3ise h ARG 117 Ca 0.06 -0.42 0.08 0.00 -0.81 0.00 0.00 59.98 58.89 3ise h ARG 117 Cb 0.27 0.08 -0.07 0.00 -0.42 0.00 0.00 29.97 29.83 3ise h ARG 117 CO -0.00 1.05 -0.05 -0.44 -1.51 0.00 0.00 179.97 179.02 3ise h ASP 118 N 0.15 -0.26 0.21 -3.80 5.19 -0.90 0.32 116.42 117.32 3ise h ASP 118 Ca -0.03 0.11 0.01 0.00 -0.62 0.00 0.00 57.03 56.50 3ise h ASP 118 Cb 1.13 0.21 -0.04 0.00 0.18 0.00 0.00 39.33 40.81 3ise h ASP 118 CO 0.10 -0.09 -0.39 0.25 -3.12 0.00 0.00 179.24 176.00 3ise h LEU 119 N 0.06 -1.11 -1.28 1.55 6.46 -1.40 0.24 115.31 119.83 3ise h LEU 119 Ca 0.20 0.12 -0.01 0.00 -0.12 0.00 0.00 57.88 58.06 3ise h LEU 119 Cb 0.30 0.40 -0.03 0.00 -0.73 0.00 0.00 40.66 40.60 3ise h LEU 119 CO -0.38 -0.49 0.32 -0.07 -0.62 0.00 0.00 178.44 177.21 3ise h LEU 120 N -0.68 0.72 -1.12 2.25 3.38 -1.40 -0.97 115.31 117.50 3ise h LEU 120 Ca 0.01 -0.05 -0.06 0.00 0.09 0.00 0.00 57.88 57.86 3ise h LEU 120 Cb 0.67 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 41.22 3ise h LEU 120 CO -0.17 0.59 -0.03 0.11 0.09 0.00 0.00 178.44 179.03 3ise h LYS 121 N 0.82 0.59 -0.12 1.13 1.57 0.31 -0.20 116.57 120.67 3ise h LYS 121 Ca 0.21 -0.14 -0.05 0.00 -1.87 0.00 0.00 60.65 58.80 3ise h LYS 121 Cb 0.03 -0.08 -0.00 0.00 0.08 0.00 0.00 32.23 32.26 3ise h LYS 121 CO -0.03 0.63 -0.11 -0.44 -0.57 0.00 0.00 179.45 178.93 3ise h ASP 122 N 0.56 0.31 -0.56 0.86 3.45 -0.11 -1.75 116.42 119.17 3ise h ASP 122 Ca 0.11 -0.47 0.04 0.00 0.43 0.00 0.00 57.03 57.15 3ise h ASP 122 Cb 0.39 -0.09 -0.04 0.00 -0.56 0.00 0.00 39.33 39.03 3ise h ASP 122 CO 0.02 0.71 0.31 0.40 -1.57 0.00 0.00 179.24 179.11 3ise h ILE 123 N -0.10 0.99 -0.45 0.35 2.04 -1.13 -2.10 117.51 117.11 3ise h ILE 123 Ca 0.02 -0.20 0.00 0.00 1.00 0.00 0.00 64.86 65.68 3ise h ILE 123 Cb 0.62 0.34 -0.02 0.00 -0.74 0.00 0.00 36.82 37.02 3ise h ILE 123 CO 0.03 0.11 0.29 0.25 0.00 0.00 0.00 178.15 178.82 3ise h LEU 124 N 0.60 0.53 -0.84 1.44 5.85 -0.91 -0.50 115.31 121.47 3ise h LEU 124 Ca 0.24 -0.03 0.05 0.00 0.84 0.00 0.00 57.88 58.98 3ise h LEU 124 Cb 0.11 -0.13 -0.06 0.00 0.37 0.00 0.00 40.66 40.95 3ise h LEU 124 CO -0.15 0.41 0.53 -0.08 -0.34 0.00 0.00 178.44 178.81 3ise h GLU 125 N 0.60 0.95 -0.67 1.25 4.81 -1.20 -0.22 114.58 120.11 3ise h GLU 125 Ca 0.16 -0.06 -0.04 0.00 -0.13 0.00 0.00 59.36 59.30 3ise h GLU 125 Cb -0.04 -0.22 -0.03 0.00 0.63 0.00 0.00 28.75 29.10 3ise h GLU 125 CO -0.03 0.63 0.26 1.03 -0.73 0.00 0.00 179.01 180.17 3ise h SER 126 N 0.98 0.93 0.11 1.04 0.87 -0.81 -2.07 113.55 114.60 3ise h SER 126 Ca 0.36 -0.18 -0.09 0.00 -1.23 0.00 0.00 61.79 60.65 3ise h SER 126 Cb 0.11 -0.24 -0.01 0.00 -0.44 0.00 0.00 62.40 61.82 3ise h SER 126 CO -0.15 0.85 -0.30 -0.33 -0.53 0.00 0.00 176.83 176.36 3ise h GLU 127 N 0.95 0.30 -0.71 2.24 4.39 -0.59 -1.49 114.58 119.65 3ise h GLU 127 Ca 0.22 -0.11 -0.07 0.00 0.34 0.00 0.00 59.36 59.74 3ise h GLU 127 Cb 0.22 -0.02 -0.03 0.00 -0.10 0.00 0.00 28.75 28.82 3ise h GLU 127 CO -0.02 0.58 0.17 0.93 -1.16 0.00 0.00 179.01 179.52 3ise h GLU 128 N 0.26 1.14 -0.97 2.33 5.08 -0.74 -0.27 114.58 121.41 3ise h GLU 128 Ca 0.04 -0.27 0.08 0.00 -1.00 0.00 0.00 59.36 58.20 3ise h GLU 128 Cb 0.67 -0.15 -0.07 0.00 0.50 0.00 0.00 28.75 29.70 3ise h GLU 128 CO 0.05 1.00 0.62 0.93 -1.00 0.00 0.00 179.01 180.61 3ise h GLU 129 N 1.08 1.05 -0.68 2.33 5.08 -0.94 0.15 114.58 122.66 3ise h GLU 129 Ca 0.22 -0.06 -0.07 0.00 -1.00 0.00 0.00 59.36 58.45 3ise h GLU 129 Cb 0.37 -0.24 -0.03 0.00 0.50 0.00 0.00 28.75 29.36 3ise h GLU 129 CO 0.00 0.69 0.16 1.25 -1.00 0.00 0.00 179.01 180.12 3ise h HIS 130 N 1.08 1.13 -0.29 4.33 2.76 -0.40 -0.67 115.15 123.09 3ise h HIS 130 Ca 0.44 -0.13 -0.00 0.00 -2.20 0.00 0.00 60.37 58.48 3ise h HIS 130 Cb 0.26 -0.32 -0.01 0.00 1.55 0.00 0.00 27.41 28.88 3ise h HIS 130 CO -0.01 0.92 0.17 0.82 -1.30 0.00 0.00 177.93 178.53 3ise h ILE 131 N 1.03 1.11 -0.08 6.26 2.04 -0.41 -0.84 117.51 126.62 3ise h ILE 131 Ca 0.21 -0.28 0.03 0.00 1.00 0.00 0.00 64.86 65.82 3ise h ILE 131 Cb 0.36 0.77 -0.03 0.00 -0.74 0.00 0.00 36.82 37.18 3ise h ILE 131 CO 0.00 0.11 -0.10 -0.78 0.00 0.00 0.00 178.15 177.38 3ise h ASP 132 N 0.37 -0.32 -0.27 1.72 3.58 -0.56 0.10 116.42 121.03 3ise h ASP 132 Ca 0.10 0.06 0.06 0.00 0.42 0.00 0.00 57.03 57.68 3ise h ASP 132 Cb 0.03 0.15 -0.08 0.00 1.72 0.00 0.00 39.33 41.16 3ise h ASP 132 CO -0.02 -0.14 -0.33 0.22 -2.88 0.00 0.00 179.24 176.09 3ise h TYR 133 N -0.14 -0.91 -0.15 0.28 3.20 -0.83 -1.85 116.97 116.56 3ise h TYR 133 Ca 0.07 0.05 0.00 0.00 3.14 0.00 0.00 58.73 61.99 3ise h TYR 133 Cb 0.24 0.44 -0.01 0.00 1.54 0.00 0.00 36.73 38.94 3ise h TYR 133 CO -0.20 -0.39 0.10 -0.07 -1.64 0.00 0.00 178.16 175.95 3ise h LEU 134 N -0.32 0.16 -1.15 2.82 -0.00 -0.75 -1.12 115.31 114.95 3ise h LEU 134 Ca 0.13 -0.00 -0.02 0.00 -0.00 0.00 0.00 57.88 57.99 3ise h LEU 134 Cb 0.54 -0.04 -0.03 0.00 -0.00 0.00 0.00 40.66 41.13 3ise h LEU 134 CO -0.45 0.12 0.32 -0.33 -0.00 0.00 0.00 178.44 178.10 3ise h GLU 135 N 0.20 0.91 -0.18 1.13 5.08 -0.85 -1.27 114.58 119.60 3ise h GLU 135 Ca 0.06 -0.11 -0.01 0.00 -1.00 0.00 0.00 59.36 58.30 3ise h GLU 135 Cb -0.02 -0.18 -0.01 0.00 0.50 0.00 0.00 28.75 29.05 3ise h GLU 135 CO -0.02 0.70 0.08 1.15 -1.00 0.00 0.00 179.01 179.92 3ise h THR 136 N 0.91 1.14 -0.11 1.13 2.02 -0.80 -1.60 112.91 115.61 3ise h THR 136 Ca 0.23 -0.41 0.03 0.00 0.77 0.00 0.00 66.41 67.04 3ise h THR 136 Cb 0.08 1.08 -0.04 0.00 -1.74 0.00 0.00 68.15 67.53 3ise h THR 136 CO -0.03 0.13 -0.11 1.56 0.37 0.00 0.00 175.52 177.44 3ise h GLN 137 N 0.16 -0.14 -0.93 6.66 1.08 -0.59 0.64 115.11 121.99 3ise h GLN 137 Ca 0.06 0.01 0.06 0.00 -1.45 0.00 0.00 58.65 57.33 3ise h GLN 137 Cb 0.13 0.03 -0.06 0.00 -0.05 0.00 0.00 27.48 27.54 3ise h GLN 137 CO -0.01 -0.09 0.61 -0.07 -0.95 0.00 0.00 178.83 178.32 3ise h LEU 138 N -0.14 0.96 -0.62 1.46 4.07 -1.18 -1.35 115.31 118.51 3ise h LEU 138 Ca 0.08 0.00 -0.15 0.00 0.08 0.00 0.00 57.88 57.89 3ise h LEU 138 Cb 0.25 -0.20 -0.01 0.00 1.08 0.00 0.00 40.66 41.78 3ise h LEU 138 CO -0.19 0.63 -0.62 1.23 -1.08 0.00 0.00 178.44 178.40 3ise h GLY 139 N 1.10 0.27 2.00 0.83 0.00 -0.64 -3.10 103.07 103.54 3ise h GLY 139 Ca 0.39 -0.35 -0.12 0.00 0.00 0.00 0.00 47.33 47.25 3ise h GLY 139 CO -0.14 0.31 -0.58 1.41 0.00 0.00 0.00 176.54 177.54 3ise h LEU 140 N 0.18 0.00 -0.53 3.11 3.38 0.18 -1.81 115.31 119.83 3ise h LEU 140 Ca -0.01 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.94 3ise h LEU 140 Cb 1.14 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.86 3ise h LEU 140 CO 0.10 0.58 0.26 0.40 0.09 0.00 0.00 178.44 179.87 3ise h ILE 141 N 0.00 1.19 -0.73 1.22 2.04 -1.32 0.17 117.51 120.08 3ise h ILE 141 Ca -0.01 -0.53 -0.02 0.00 1.00 0.00 0.00 64.86 65.31 3ise h ILE 141 Cb 1.18 0.57 -0.03 0.00 -0.74 0.00 0.00 36.82 37.80 3ise h ILE 141 CO 0.08 0.21 0.40 1.56 0.00 0.00 0.00 178.15 180.39 3ise h GLN 142 N 0.70 1.02 0.03 2.37 1.08 -1.37 -0.60 115.11 118.33 3ise h GLN 142 Ca 0.18 -0.12 -0.27 0.00 -1.45 0.00 0.00 58.65 56.99 3ise h GLN 142 Cb 0.10 -0.20 0.02 0.00 -0.05 0.00 0.00 27.48 27.35 3ise h GLN 142 CO -0.03 0.76 -1.06 0.87 -0.95 0.00 0.00 178.83 178.42 3ise h LYS 143 N 1.00 0.68 0.00 1.46 1.57 -0.95 -3.37 116.57 116.96 3ise h LYS 143 Ca 0.26 -0.76 0.00 0.00 -1.87 0.00 0.00 60.65 58.27 3ise h LYS 143 Cb 0.04 0.22 0.00 0.00 0.08 0.00 0.00 32.23 32.58 3ise h LYS 143 CO -0.04 1.33 -0.96 1.33 -0.57 0.00 0.00 179.45 180.54 3ise n VAL 144 N -3.86 0.00 0.00 0.50 0.24 0.56 -5.08 118.33 110.68 3ise n VAL 144 Ca -0.12 -0.17 0.00 0.00 -2.04 0.00 0.00 64.34 62.02 3ise n VAL 144 Cb 0.89 0.83 0.00 0.00 -1.47 0.00 0.00 33.84 34.09 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 2.19 0.11 7.63 0.00 -0.24 -4.39 105.19 111.91 3ise n GLY 145 Ca 0.02 -1.74 -0.12 0.00 0.00 0.00 0.00 46.02 44.18 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 -0.18 -0.53 0.99 5.85 -1.91 -1.08 115.31 118.46 3ise h LEU 146 Ca 0.00 0.02 -0.07 0.00 0.84 0.00 0.00 57.88 58.67 3ise h LEU 146 Cb 0.00 0.06 -0.02 0.00 0.37 0.00 0.00 40.66 41.07 3ise h LEU 146 CO 0.00 -0.11 0.07 -0.33 -0.34 0.00 0.00 178.44 177.73 3ise h GLU 147 N -0.16 0.88 -0.92 1.25 5.08 -1.93 -0.16 114.58 118.63 3ise h GLU 147 Ca 0.00 -0.24 -0.01 0.00 -1.00 0.00 0.00 59.36 58.11 3ise h GLU 147 Cb 0.15 -0.10 -0.04 0.00 0.50 0.00 0.00 28.75 29.26 3ise h GLU 147 CO -0.01 0.87 0.55 -0.91 -1.00 0.00 0.00 179.01 178.51 3ise h ASN 148 N 0.76 1.11 -0.90 1.42 2.35 -1.76 -0.96 115.58 117.61 3ise h ASN 148 Ca 0.16 -0.07 0.06 0.00 -0.55 0.00 0.00 56.30 55.90 3ise h ASN 148 Cb 0.42 -0.28 -0.06 0.00 0.05 0.00 0.00 38.32 38.45 3ise h ASN 148 CO 0.01 0.85 0.57 0.22 -1.65 0.00 0.00 177.43 177.43 3ise h TYR 149 N 1.27 1.06 -0.04 1.19 3.20 -0.27 -0.92 116.97 122.45 3ise h TYR 149 Ca 0.33 0.03 -0.17 0.00 3.14 0.00 0.00 58.73 62.06 3ise h TYR 149 Cb -0.05 -0.34 0.01 0.00 1.54 0.00 0.00 36.73 37.89 3ise h TYR 149 CO 0.00 0.55 -0.64 -0.07 -1.64 0.00 0.00 178.16 176.37 3ise h LEU 150 N 1.05 0.63 -0.63 2.82 3.38 -0.66 -2.98 115.31 118.92 3ise h LEU 150 Ca 0.38 -0.71 0.13 0.00 0.09 0.00 0.00 57.88 57.77 3ise h LEU 150 Cb 0.13 -0.19 -0.12 0.00 0.09 0.00 0.00 40.66 40.58 3ise h LEU 150 CO -0.16 1.26 -0.09 -0.61 0.09 0.00 0.00 178.44 178.92 3ise h GLN 151 N 0.07 0.04 0.00 1.13 4.15 -0.99 0.16 115.11 119.68 3ise h GLN 151 Ca -0.07 -0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.35 3ise h GLN 151 Cb 1.32 -0.01 0.00 0.00 0.21 0.00 0.00 27.48 29.00 3ise h GLN 151 CO 0.13 0.03 0.00 0.43 -1.93 0.00 0.00 178.83 177.49 3ise n SER 152 N -5.37 0.00 -0.13 -0.69 7.64 -0.37 -2.38 113.62 112.32 3ise n SER 152 Ca 0.09 0.37 0.06 0.00 1.01 0.00 0.00 58.87 60.39 3ise n SER 152 Cb 0.35 -0.41 0.10 0.00 -1.01 0.00 0.00 64.21 63.23 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 -1.41 0.09 0.03 1.43 8.25 0.54 -4.72 115.22 119.43 3ise n HIS 153 Ca 0.03 -0.78 -0.13 0.00 -0.26 0.00 0.00 57.72 56.58 3ise n HIS 153 Cb 0.08 -0.12 -0.09 0.00 1.12 0.00 0.00 29.99 30.98 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 0.23 -0.09 -5.87 -0.41 2.07 -1.12 -1.49 114.93 108.24 3ise h MET 154 Ca 0.00 0.01 -0.67 0.00 -2.07 0.00 0.00 59.70 56.97 3ise h MET 154 Cb 0.83 0.02 -0.10 0.00 -1.87 0.00 0.00 31.60 30.48 3ise h MET 154 CO 0.02 0.29 -0.56 -1.01 1.07 0.00 0.00 176.91 176.72 3ise s HIS 155 N -4.55 3.36 -2.00 -0.22 3.76 -1.26 -2.39 115.29 111.98 3ise s HIS 155 Ca -0.15 0.31 0.05 0.00 -0.15 0.00 0.00 55.06 55.12 3ise s HIS 155 Cb 0.02 -1.82 0.28 0.00 1.11 0.00 0.00 32.58 32.18 3ise s HIS 155 CO 0.64 0.59 0.76 0.39 -0.85 0.00 0.00 174.74 176.26