#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 2.39 0.03 1.61 2.03 -1.26 -4.88 116.55 116.47 3ise n ASP 4 Ca 0.00 1.10 -0.00 0.00 0.52 0.00 0.00 54.79 56.40 3ise n ASP 4 Cb 0.00 -1.30 0.30 0.00 -0.72 0.00 0.00 41.12 39.39 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 5.42 0.46 -0.02 -0.67 3.64 -1.99 -2.19 116.57 121.21 3ise h LYS 5 Ca -0.46 -0.11 -0.19 0.00 -1.27 0.00 0.00 60.65 58.61 3ise h LYS 5 Cb 1.30 -0.06 -0.01 0.00 -0.41 0.00 0.00 32.23 33.05 3ise h LYS 5 CO 0.84 0.55 -0.83 0.87 -2.27 0.00 0.00 179.45 178.61 3ise h LYS 6 N 0.43 0.28 -0.08 1.90 1.57 -1.99 -2.80 116.57 115.88 3ise h LYS 6 Ca 0.09 -0.28 0.02 0.00 -1.87 0.00 0.00 60.65 58.61 3ise h LYS 6 Cb 0.41 0.07 -0.02 0.00 0.08 0.00 0.00 32.23 32.77 3ise h LYS 6 CO 0.02 0.96 -0.02 0.28 -0.57 0.00 0.00 179.45 180.13 3ise h VAL 7 N 0.17 0.92 -0.06 0.50 2.07 -1.79 -1.13 116.25 116.93 3ise h VAL 7 Ca -0.04 -0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.49 3ise h VAL 7 Cb 1.43 0.91 -0.00 0.00 -1.52 0.00 0.00 31.29 32.11 3ise h VAL 7 CO 0.13 0.00 0.06 0.40 0.02 0.00 0.00 177.57 178.18 3ise h ILE 8 N 0.01 0.60 0.07 4.57 2.04 -1.43 0.15 117.51 123.51 3ise h ILE 8 Ca 0.04 0.00 -0.27 0.00 1.00 0.00 0.00 64.86 65.63 3ise h ILE 8 Cb 0.06 0.96 0.02 0.00 -0.74 0.00 0.00 36.82 37.11 3ise h ILE 8 CO -0.08 0.00 -1.13 1.56 0.00 0.00 0.00 178.15 178.50 3ise h GLN 9 N 0.00 0.56 -0.14 2.37 4.20 -1.14 -1.56 115.11 119.40 3ise h GLN 9 Ca 0.03 -0.69 -0.01 0.00 0.06 0.00 0.00 58.65 58.04 3ise h GLN 9 Cb 0.14 0.22 -0.01 0.00 0.30 0.00 0.00 27.48 28.13 3ise h GLN 9 CO -0.00 1.29 0.05 0.45 -0.67 0.00 0.00 178.83 179.95 3ise h HIS 10 N 0.28 0.22 -0.37 2.96 3.86 -0.28 -1.50 115.15 120.32 3ise h HIS 10 Ca -0.14 -0.02 0.03 0.00 -1.16 0.00 0.00 60.37 59.08 3ise h HIS 10 Cb 1.79 -0.07 -0.04 0.00 1.06 0.00 0.00 27.41 30.16 3ise h HIS 10 CO 0.09 0.31 0.16 -0.07 0.86 0.00 0.00 177.93 179.28 3ise h LEU 11 N 0.07 0.21 -2.05 2.43 3.38 -1.04 -0.45 115.31 117.86 3ise h LEU 11 Ca 0.05 0.03 -0.00 0.00 0.09 0.00 0.00 57.88 58.04 3ise h LEU 11 Cb 0.18 -0.01 -0.00 0.00 0.09 0.00 0.00 40.66 40.93 3ise h LEU 11 CO -0.00 0.16 -0.02 0.78 0.09 0.00 0.00 178.44 179.45 3ise h ASN 12 N 0.33 0.00 0.00 -0.43 2.35 -1.20 0.23 115.58 116.86 3ise h ASN 12 Ca 0.16 0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.90 3ise h ASN 12 Cb 0.10 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.47 3ise h ASN 12 CO -0.14 0.02 -0.06 0.50 -1.65 0.00 0.00 177.43 176.10 3ise h LYS 13 N 0.00 0.04 -0.71 0.81 3.64 -0.11 -0.22 116.57 120.01 3ise h LYS 13 Ca -0.00 -0.04 0.11 0.00 -1.27 0.00 0.00 60.65 59.45 3ise h LYS 13 Cb 0.32 0.01 -0.08 0.00 -0.41 0.00 0.00 32.23 32.07 3ise h LYS 13 CO 0.00 0.86 0.31 0.82 -2.27 0.00 0.00 179.45 179.17 3ise h ILE 14 N -0.77 0.76 -0.06 2.00 1.08 -0.83 -0.02 117.51 119.67 3ise h ILE 14 Ca -0.01 -0.17 0.03 0.00 -0.39 0.00 0.00 64.86 64.31 3ise h ILE 14 Cb 0.88 0.21 -0.03 0.00 -3.07 0.00 0.00 36.82 34.81 3ise h ILE 14 CO 0.01 0.09 -0.10 0.25 -0.69 0.00 0.00 178.15 177.71 3ise h LEU 15 N 0.51 -0.30 -0.82 1.44 5.85 -1.01 0.17 115.31 121.15 3ise h LEU 15 Ca 0.37 0.06 0.19 0.00 0.84 0.00 0.00 57.88 59.33 3ise h LEU 15 Cb 0.46 0.14 -0.12 0.00 0.37 0.00 0.00 40.66 41.52 3ise h LEU 15 CO -0.32 -0.14 0.27 1.23 -0.34 0.00 0.00 178.44 179.13 3ise h GLY 16 N -0.14 1.26 0.85 3.75 0.00 0.38 0.19 103.07 109.36 3ise h GLY 16 Ca 0.06 -0.09 -0.04 0.00 0.00 0.00 0.00 47.33 47.26 3ise h GLY 16 CO -0.15 -0.25 -0.01 3.43 0.00 0.00 0.00 176.54 179.56 3ise h ASN 17 N 0.31 0.45 -0.68 0.19 2.35 -0.54 -2.90 115.58 114.77 3ise h ASN 17 Ca 0.49 -0.32 -0.02 0.00 -0.55 0.00 0.00 56.30 55.89 3ise h ASN 17 Cb 0.89 -0.12 -0.03 0.00 0.05 0.00 0.00 38.32 39.11 3ise h ASN 17 CO -0.54 0.67 0.34 -0.33 -1.65 0.00 0.00 177.43 175.92 3ise h GLU 18 N 0.23 0.99 -0.77 0.81 4.39 -0.28 -1.16 114.58 118.79 3ise h GLU 18 Ca 0.07 -0.13 -0.02 0.00 0.34 0.00 0.00 59.36 59.62 3ise h GLU 18 Cb 0.44 -0.19 -0.04 0.00 -0.10 0.00 0.00 28.75 28.87 3ise h GLU 18 CO 0.02 0.76 0.39 -0.07 -1.16 0.00 0.00 179.01 178.95 3ise h LEU 19 N 0.99 0.98 -0.46 1.33 3.38 -0.99 -0.52 115.31 120.03 3ise h LEU 19 Ca 0.24 -0.10 -0.04 0.00 0.09 0.00 0.00 57.88 58.07 3ise h LEU 19 Cb 0.10 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 40.58 3ise h LEU 19 CO -0.03 0.81 0.11 0.40 0.09 0.00 0.00 178.44 179.82 3ise h ILE 20 N 1.09 1.23 -0.50 1.22 2.04 -1.25 -3.14 117.51 118.21 3ise h ILE 20 Ca 0.27 -0.82 -0.03 0.00 1.00 0.00 0.00 64.86 65.28 3ise h ILE 20 Cb 0.07 0.90 -0.02 0.00 -0.74 0.00 0.00 36.82 37.03 3ise h ILE 20 CO -0.04 0.29 0.17 0.00 0.00 0.00 0.00 178.15 178.58 3ise h ALA 21 N 0.97 0.65 -0.25 1.87 0.00 -0.72 -0.49 119.26 121.30 3ise h ALA 21 Ca 0.14 -0.17 0.06 0.00 0.00 0.00 0.00 54.91 54.94 3ise h ALA 21 Cb 0.32 -0.19 -0.07 0.00 0.00 0.00 0.00 17.79 17.85 3ise h ALA 21 CO 0.00 0.28 -0.19 0.82 0.00 0.00 0.00 179.25 180.17 3ise h ILE 22 N 0.67 0.49 -0.19 0.00 2.04 -1.15 0.27 117.51 119.63 3ise h ILE 22 Ca 0.16 0.00 -0.09 0.00 1.00 0.00 0.00 64.86 65.93 3ise h ILE 22 Cb 0.24 0.49 -0.00 0.00 -0.74 0.00 0.00 36.82 36.80 3ise h ILE 22 CO -0.01 0.00 -0.23 0.78 0.00 0.00 0.00 178.15 178.69 3ise h ASN 23 N -0.18 0.53 0.14 1.72 4.21 -1.45 -1.76 115.58 118.78 3ise h ASN 23 Ca 0.14 -0.50 0.02 0.00 1.21 0.00 0.00 56.30 57.17 3ise h ASN 23 Cb 0.39 -0.15 -0.04 0.00 -1.12 0.00 0.00 38.32 37.41 3ise h ASN 23 CO -0.36 0.92 -0.30 -0.61 -1.29 0.00 0.00 177.43 175.79 3ise h GLN 24 N 0.15 -0.51 0.00 0.81 4.15 -0.75 -0.49 115.11 118.46 3ise h GLN 24 Ca 0.02 0.04 -0.07 0.00 0.77 0.00 0.00 58.65 59.41 3ise h GLN 24 Cb 0.79 0.12 -0.01 0.00 0.21 0.00 0.00 27.48 28.58 3ise h GLN 24 CO 0.05 -0.34 -0.33 1.88 -1.93 0.00 0.00 178.83 178.16 3ise h TYR 25 N -0.53 0.00 -0.04 3.99 0.05 -0.47 -0.67 116.97 119.29 3ise h TYR 25 Ca 0.03 0.00 -0.24 0.00 0.05 0.00 0.00 58.73 58.56 3ise h TYR 25 Cb 0.55 0.00 0.02 0.00 1.01 0.00 0.00 36.73 38.31 3ise h TYR 25 CO -0.26 0.33 -0.92 0.35 -1.05 0.00 0.00 178.16 176.61 3ise h PHE 26 N 0.00 1.00 -0.48 4.88 3.04 -0.80 -1.61 116.94 122.98 3ise h PHE 26 Ca -0.00 -0.52 -0.07 0.00 3.98 0.00 0.00 57.97 61.36 3ise h PHE 26 Cb 0.59 -0.13 -0.02 0.00 2.56 0.00 0.00 35.95 38.96 3ise h PHE 26 CO 0.00 1.35 0.04 1.25 -2.02 0.00 0.00 178.31 178.93 3ise h LEU 27 N 0.37 0.79 -0.14 0.59 5.85 -0.87 -2.66 115.31 119.26 3ise h LEU 27 Ca -0.10 -0.29 0.00 0.00 0.84 0.00 0.00 57.88 58.34 3ise h LEU 27 Cb 1.57 -0.21 -0.01 0.00 0.37 0.00 0.00 40.66 42.38 3ise h LEU 27 CO 0.18 0.88 0.08 0.45 -0.34 0.00 0.00 178.44 179.70 3ise h HIS 28 N 0.68 0.15 -0.82 1.25 3.86 -1.04 -1.74 115.15 117.49 3ise h HIS 28 Ca 0.14 0.00 0.15 0.00 -1.16 0.00 0.00 60.37 59.50 3ise h HIS 28 Cb 0.45 -0.05 -0.15 0.00 1.06 0.00 0.00 27.41 28.72 3ise h HIS 28 CO 0.03 0.09 -0.30 1.03 0.86 0.00 0.00 177.93 179.65 3ise h SER 29 N 0.17 -1.07 1.45 2.45 0.87 -1.17 0.35 113.55 116.59 3ise h SER 29 Ca 0.05 0.26 0.00 0.00 -1.23 0.00 0.00 61.79 60.88 3ise h SER 29 Cb -0.01 0.61 0.00 0.00 -0.44 0.00 0.00 62.40 62.56 3ise h SER 29 CO -0.02 -0.29 0.00 0.03 -0.53 0.00 0.00 176.83 176.02 3ise h ARG 30 N -0.05 0.00 0.12 2.24 -0.00 -1.12 -1.47 114.38 114.11 3ise h ARG 30 Ca 0.34 0.00 -0.01 0.00 -0.50 0.00 0.00 59.98 59.82 3ise h ARG 30 Cb 0.60 0.00 0.00 0.00 0.00 0.00 0.00 29.97 30.57 3ise h ARG 30 CO -0.86 0.00 -0.06 0.52 0.00 0.00 0.00 179.97 179.58 3ise h MET 31 N 0.00 -0.15 -0.84 0.04 2.86 -0.11 -1.83 114.93 114.90 3ise h MET 31 Ca 0.00 0.01 0.13 0.00 -2.06 0.00 0.00 59.70 57.78 3ise h MET 31 Cb 0.72 0.03 -0.09 0.00 0.06 0.00 0.00 31.60 32.33 3ise h MET 31 CO 0.00 0.34 0.45 -1.49 1.06 0.00 0.00 176.91 177.27 3ise h TRP 32 N -0.80 0.81 -0.62 -0.22 6.55 -0.83 -1.04 115.95 119.80 3ise h TRP 32 Ca -0.02 0.03 -0.04 0.00 0.95 0.00 0.00 58.89 59.82 3ise h TRP 32 Cb 0.56 -0.23 -0.03 0.00 -0.86 0.00 0.00 29.16 28.60 3ise h TRP 32 CO 0.10 0.25 0.23 -0.91 -1.05 0.00 0.00 178.44 177.06 3ise h ASN 33 N 0.69 0.87 -0.76 -3.49 -0.26 -1.31 0.23 115.58 111.55 3ise h ASN 33 Ca 0.44 -0.18 0.04 0.00 -0.56 0.00 0.00 56.30 56.04 3ise h ASN 33 Cb 0.55 -0.23 -0.04 0.00 -1.06 0.00 0.00 38.32 37.54 3ise h ASN 33 CO -0.32 0.81 0.50 -0.78 -1.06 0.00 0.00 177.43 176.58 3ise h ASP 34 N 0.87 0.78 0.87 5.81 3.58 -0.34 -1.72 116.42 126.26 3ise h ASP 34 Ca 0.20 -0.01 0.00 0.00 0.42 0.00 0.00 57.03 57.65 3ise h ASP 34 Cb 0.23 -0.18 0.00 0.00 1.72 0.00 0.00 39.33 41.10 3ise h ASP 34 CO -0.01 0.53 -0.02 0.79 -2.88 0.00 0.00 179.24 177.65 3ise n TRP 35 N -4.46 0.00 -0.42 0.28 8.01 -0.53 -4.88 117.44 115.44 3ise n TRP 35 Ca 0.10 0.00 0.00 0.00 -1.31 0.00 0.00 57.50 56.29 3ise n TRP 35 Cb 0.14 -0.43 0.00 0.00 -2.01 0.00 0.00 31.31 29.01 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 1.44 0.78 3.25 6.99 0.00 -0.65 -4.99 105.19 112.01 3ise n GLY 36 Ca 0.09 -0.08 -0.44 0.00 0.00 0.00 0.00 46.02 45.59 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 5.76 0.14 0.99 4.77 -0.02 -4.60 117.00 124.05 3ise n LEU 37 Ca 0.00 -4.87 0.03 0.00 -0.03 0.00 0.00 56.01 51.14 3ise n LEU 37 Cb 0.00 -1.48 0.04 0.00 -2.33 0.00 0.00 43.42 39.65 3ise n LEU 37 CO 0.00 1.25 0.47 0.11 -1.33 0.00 0.00 177.39 177.90 3ise h LYS 38 N 6.43 0.00 -0.08 3.23 1.57 -0.93 -1.65 116.57 125.13 3ise h LYS 38 Ca 0.25 0.00 -0.16 0.00 -1.87 0.00 0.00 60.65 58.87 3ise h LYS 38 Cb 0.79 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.09 3ise h LYS 38 CO 1.21 0.44 -0.65 -0.09 -0.57 0.00 0.00 179.45 179.79 3ise h ARG 39 N 0.00 0.33 -0.25 3.15 2.43 -1.19 -0.23 114.38 118.62 3ise h ARG 39 Ca -0.01 -0.24 -0.20 0.00 -0.81 0.00 0.00 59.98 58.72 3ise h ARG 39 Cb 1.35 0.04 0.00 0.00 -0.42 0.00 0.00 29.97 30.94 3ise h ARG 39 CO 0.06 0.86 -0.62 -0.07 -1.51 0.00 0.00 179.97 178.69 3ise h LEU 40 N 0.24 0.98 -0.48 3.80 3.38 -1.57 -2.80 115.31 118.85 3ise h LEU 40 Ca -0.01 -0.56 0.06 0.00 0.09 0.00 0.00 57.88 57.45 3ise h LEU 40 Cb 1.18 -0.28 -0.05 0.00 0.09 0.00 0.00 40.66 41.60 3ise h LEU 40 CO 0.11 1.36 0.20 1.23 0.09 0.00 0.00 178.44 181.43 3ise h GLY 41 N 0.65 0.66 1.65 0.83 0.00 -1.10 -1.78 103.07 103.98 3ise h GLY 41 Ca -0.01 -0.13 -0.15 0.00 0.00 0.00 0.00 47.33 47.05 3ise h GLY 41 CO 0.13 0.05 -0.57 0.00 0.00 0.00 0.00 176.54 176.16 3ise h ALA 42 N 1.30 0.81 -0.33 3.60 0.00 -1.06 -2.12 119.26 121.47 3ise h ALA 42 Ca 0.22 -0.52 -0.17 0.00 0.00 0.00 0.00 54.91 54.44 3ise h ALA 42 Cb 0.19 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 17.90 3ise h ALA 42 CO -0.20 0.70 -0.45 1.25 0.00 0.00 0.00 179.25 180.55 3ise h HIS 43 N 0.28 1.09 -0.29 0.00 6.17 -1.16 -2.63 115.15 118.59 3ise h HIS 43 Ca 0.00 -0.36 -0.12 0.00 0.71 0.00 0.00 60.37 60.60 3ise h HIS 43 Cb 1.08 -0.22 -0.01 0.00 2.52 0.00 0.00 27.41 30.78 3ise h HIS 43 CO 0.03 1.18 -0.32 1.49 0.71 0.00 0.00 177.93 181.02 3ise h GLU 44 N 0.68 0.63 -0.66 5.26 4.57 -1.27 -0.86 114.58 122.93 3ise h GLU 44 Ca 0.04 -0.28 0.07 0.00 -1.18 0.00 0.00 59.36 58.00 3ise h GLU 44 Cb 1.06 -0.01 -0.06 0.00 -0.16 0.00 0.00 28.75 29.57 3ise h GLU 44 CO 0.11 0.87 0.35 -0.92 -1.18 0.00 0.00 179.01 178.23 3ise h TYR 45 N 0.54 0.63 0.00 0.92 3.20 -1.28 -0.19 116.97 120.79 3ise h TYR 45 Ca 0.06 0.03 -0.09 0.00 3.14 0.00 0.00 58.73 61.87 3ise h TYR 45 Cb 0.81 -0.19 -0.01 0.00 1.54 0.00 0.00 36.73 38.88 3ise h TYR 45 CO 0.04 0.28 -0.42 0.45 -1.64 0.00 0.00 178.16 176.86 3ise h HIS 46 N 0.63 0.00 -0.56 -3.82 3.86 -0.96 -2.27 115.15 112.02 3ise h HIS 46 Ca 0.30 0.00 -0.09 0.00 -1.16 0.00 0.00 60.37 59.42 3ise h HIS 46 Cb 0.24 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 28.69 3ise h HIS 46 CO -0.09 0.42 -0.01 0.93 0.86 0.00 0.00 177.93 180.04 3ise h GLU 47 N 0.00 0.98 0.02 2.45 4.39 -0.11 -2.59 114.58 119.72 3ise h GLU 47 Ca -0.00 -0.30 -0.00 0.00 0.34 0.00 0.00 59.36 59.39 3ise h GLU 47 Cb 0.81 -0.09 0.00 0.00 -0.10 0.00 0.00 28.75 29.37 3ise h GLU 47 CO 0.06 0.97 -0.01 1.03 -1.16 0.00 0.00 179.01 179.89 3ise h SER 48 N 0.89 -0.02 -1.00 1.42 0.87 -0.74 -2.40 113.55 112.57 3ise h SER 48 Ca 0.16 -0.22 0.18 0.00 -1.23 0.00 0.00 61.79 60.68 3ise h SER 48 Cb 0.54 0.01 -0.10 0.00 -0.44 0.00 0.00 62.40 62.40 3ise h SER 48 CO 0.03 0.20 0.61 0.40 -0.53 0.00 0.00 176.83 177.54 3ise h ILE 49 N -0.25 0.74 -0.37 2.23 1.08 -1.46 -0.78 117.51 118.71 3ise h ILE 49 Ca -0.00 -0.27 -0.08 0.00 -0.39 0.00 0.00 64.86 64.12 3ise h ILE 49 Cb 0.24 -0.13 -0.02 0.00 -3.07 0.00 0.00 36.82 33.84 3ise h ILE 49 CO 0.00 0.15 -0.09 0.44 -0.69 0.00 0.00 178.15 177.96 3ise h ASP 50 N 0.80 0.60 0.40 1.72 3.32 -1.13 -1.16 116.42 120.96 3ise h ASP 50 Ca 0.56 -0.16 -0.16 0.00 0.02 0.00 0.00 57.03 57.30 3ise h ASP 50 Cb 0.82 -0.16 -0.01 0.00 0.22 0.00 0.00 39.33 40.20 3ise h ASP 50 CO -0.36 0.73 -0.66 -0.33 -1.72 0.00 0.00 179.24 176.90 3ise h GLU 51 N 0.57 0.24 -1.00 3.56 4.39 -0.86 -1.74 114.58 119.75 3ise h GLU 51 Ca 0.11 -0.19 0.03 0.00 0.34 0.00 0.00 59.36 59.65 3ise h GLU 51 Cb 0.50 0.03 -0.06 0.00 -0.10 0.00 0.00 28.75 29.13 3ise h GLU 51 CO 0.03 0.82 0.65 0.52 -1.16 0.00 0.00 179.01 179.87 3ise h MET 52 N 0.17 1.25 -0.28 2.33 2.86 -0.47 0.17 114.93 120.96 3ise h MET 52 Ca -0.01 -0.08 -0.15 0.00 -2.06 0.00 0.00 59.70 57.40 3ise h MET 52 Cb 1.20 -0.28 -0.01 0.00 0.06 0.00 0.00 31.60 32.57 3ise h MET 52 CO 0.10 0.83 -0.44 0.87 1.06 0.00 0.00 176.91 179.33 3ise h LYS 53 N 1.29 0.72 -0.46 1.72 1.57 -0.94 -1.21 116.57 119.26 3ise h LYS 53 Ca 0.39 -0.39 -0.08 0.00 -1.87 0.00 0.00 60.65 58.69 3ise h LYS 53 Cb -0.05 0.02 -0.02 0.00 0.08 0.00 0.00 32.23 32.26 3ise h LYS 53 CO -0.11 1.01 -0.04 0.45 -0.57 0.00 0.00 179.45 180.19 3ise h HIS 54 N 0.58 0.84 -0.39 -1.35 3.86 -0.98 -1.78 115.15 115.92 3ise h HIS 54 Ca 0.04 -0.13 -0.03 0.00 -1.16 0.00 0.00 60.37 59.09 3ise h HIS 54 Cb 1.00 -0.23 -0.02 0.00 1.06 0.00 0.00 27.41 29.22 3ise h HIS 54 CO 0.05 0.80 0.13 0.00 0.86 0.00 0.00 177.93 179.77 3ise h ALA 55 N 1.23 0.51 -0.34 2.45 0.00 -0.41 -1.85 119.26 120.85 3ise h ALA 55 Ca 0.14 -0.16 0.06 0.00 0.00 0.00 0.00 54.91 54.95 3ise h ALA 55 Cb 0.50 -0.15 -0.06 0.00 0.00 0.00 0.00 17.79 18.08 3ise h ALA 55 CO 0.03 0.15 -0.04 0.22 0.00 0.00 0.00 179.25 179.61 3ise h ASP 56 N 0.49 -0.21 0.03 0.00 3.58 -0.98 -0.67 116.42 118.66 3ise h ASP 56 Ca 0.13 0.09 0.02 0.00 0.42 0.00 0.00 57.03 57.68 3ise h ASP 56 Cb 0.24 0.17 -0.03 0.00 1.72 0.00 0.00 39.33 41.43 3ise h ASP 56 CO -0.01 -0.07 -0.16 0.11 -2.88 0.00 0.00 179.24 176.24 3ise h LYS 57 N 0.05 -0.27 -0.24 0.28 1.79 -1.10 -1.28 116.57 115.80 3ise h LYS 57 Ca 0.16 0.02 0.06 0.00 -2.18 0.00 0.00 60.65 58.71 3ise h LYS 57 Cb 0.24 0.06 -0.06 0.00 -1.58 0.00 0.00 32.23 30.89 3ise h LYS 57 CO -0.30 -0.18 -0.14 -0.07 -1.08 0.00 0.00 179.45 177.67 3ise h LEU 58 N -0.28 -0.47 -0.71 2.94 3.38 -1.17 -2.03 115.31 116.97 3ise h LEU 58 Ca 0.04 0.10 0.09 0.00 0.09 0.00 0.00 57.88 58.20 3ise h LEU 58 Cb 0.33 0.25 -0.07 0.00 0.09 0.00 0.00 40.66 41.26 3ise h LEU 58 CO -0.13 -0.18 0.36 0.40 0.09 0.00 0.00 178.44 178.98 3ise h ILE 59 N -0.13 0.87 -0.59 1.22 2.04 -0.41 0.08 117.51 120.59 3ise h ILE 59 Ca 0.13 -0.22 -0.01 0.00 1.00 0.00 0.00 64.86 65.76 3ise h ILE 59 Cb 0.33 0.19 -0.03 0.00 -0.74 0.00 0.00 36.82 36.57 3ise h ILE 59 CO -0.32 0.11 0.31 -0.33 0.00 0.00 0.00 178.15 177.93 3ise h GLU 60 N 0.63 0.81 -0.01 2.37 5.08 -0.90 -1.32 114.58 121.24 3ise h GLU 60 Ca 0.34 -0.09 -0.01 0.00 -1.00 0.00 0.00 59.36 58.61 3ise h GLU 60 Cb 0.33 -0.16 0.00 0.00 0.50 0.00 0.00 28.75 29.42 3ise h GLU 60 CO -0.25 0.60 -0.02 -0.09 -1.00 0.00 0.00 179.01 178.26 3ise h ARG 61 N 0.82 0.02 -0.03 2.33 9.65 -0.48 -1.40 114.38 125.28 3ise h ARG 61 Ca 0.21 -0.02 0.02 0.00 -1.10 0.00 0.00 59.98 59.09 3ise h ARG 61 Cb 0.04 0.00 -0.02 0.00 -1.39 0.00 0.00 29.97 28.60 3ise h ARG 61 CO -0.03 0.60 -0.06 0.82 2.80 0.00 0.00 179.97 184.10 3ise h ILE 62 N -0.55 0.83 -0.89 1.20 2.04 -0.90 0.28 117.51 119.52 3ise h ILE 62 Ca 0.00 0.00 0.15 0.00 1.00 0.00 0.00 64.86 66.01 3ise h ILE 62 Cb 0.60 0.83 -0.07 0.00 -0.74 0.00 0.00 36.82 37.44 3ise h ILE 62 CO 0.00 0.00 0.57 -0.07 0.00 0.00 0.00 178.15 178.66 3ise h LEU 63 N -0.09 0.61 -0.14 1.44 4.07 -1.29 -1.13 115.31 118.78 3ise h LEU 63 Ca 0.04 0.04 -0.06 0.00 0.08 0.00 0.00 57.88 57.98 3ise h LEU 63 Cb 0.14 -0.08 -0.00 0.00 1.08 0.00 0.00 40.66 41.80 3ise h LEU 63 CO -0.09 0.30 -0.16 0.15 -1.08 0.00 0.00 178.44 177.56 3ise h PHE 64 N 0.64 0.43 0.00 1.13 3.57 -0.04 -2.31 116.94 120.36 3ise h PHE 64 Ca 0.45 -0.13 0.00 0.00 3.53 0.00 0.00 57.97 61.82 3ise h PHE 64 Cb 0.80 -0.09 0.00 0.00 2.79 0.00 0.00 35.95 39.45 3ise h PHE 64 CO -0.00 0.76 0.00 1.28 -2.23 0.00 0.00 178.31 178.12 3ise n LEU 65 N -4.55 0.00 -1.71 0.59 4.77 -0.04 -4.84 117.00 111.22 3ise n LEU 65 Ca -0.06 0.03 -0.12 0.00 -0.03 0.00 0.00 56.01 55.83 3ise n LEU 65 Cb 0.37 -0.03 0.02 0.00 -2.33 0.00 0.00 43.42 41.46 3ise n LEU 65 CO 0.39 -0.02 0.01 -0.62 -1.33 0.00 0.00 177.39 175.83 3ise n GLU 66 N -1.03 -2.66 -3.28 3.23 1.02 -0.59 -3.57 120.64 113.77 3ise n GLU 66 Ca 0.09 0.48 -0.21 0.00 -0.02 0.00 0.00 57.16 57.50 3ise n GLU 66 Cb 0.05 -4.43 0.04 0.00 -0.02 0.00 0.00 31.44 27.08 3ise n GLU 66 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 3ise s GLY 67 N -2.87 1.93 -0.30 0.62 0.00 -0.53 -5.00 107.32 101.17 3ise s GLY 67 Ca 0.17 -1.88 -0.09 0.00 0.00 0.00 0.00 44.72 42.92 3ise s GLY 67 CO 0.21 -1.74 0.14 1.08 0.00 0.00 0.00 173.10 172.78 3ise s LEU 68 N -4.53 4.00 0.40 0.66 1.43 -1.26 -4.25 118.68 115.13 3ise s LEU 68 Ca 0.54 -0.49 -0.24 0.00 -1.03 0.00 0.00 54.13 52.91 3ise s LEU 68 Cb -0.05 -1.98 -0.09 0.00 0.03 0.00 0.00 46.19 44.10 3ise s LEU 68 CO 0.34 -0.17 1.05 -2.84 0.23 0.00 0.00 176.35 174.95 3ise s PRO 69 N 1.61 4.16 -0.54 1.29 0.02 -1.26 -4.97 135.00 135.30 3ise s PRO 69 Ca 0.05 1.50 -0.06 0.00 0.02 0.00 0.00 61.00 62.51 3ise s PRO 69 Cb -0.17 -2.52 0.14 0.00 0.02 0.00 0.00 34.50 31.97 3ise s PRO 69 CO 0.06 -0.14 0.38 1.21 -0.33 0.00 0.00 177.00 178.18 3ise s ASN 70 N -1.59 5.53 0.00 2.53 3.84 -1.26 -4.88 114.94 119.12 3ise s ASN 70 Ca 0.58 -2.35 0.21 0.00 0.21 0.00 0.00 52.86 51.52 3ise s ASN 70 Cb -0.22 -1.93 0.55 0.00 -0.55 0.00 0.00 41.25 39.10 3ise s ASN 70 CO 0.27 -0.53 1.46 0.18 -2.79 0.00 0.00 177.10 175.69 3ise n LEU 71 N 4.25 3.70 -0.01 3.21 4.32 -1.26 -4.55 117.00 126.65 3ise n LEU 71 Ca 0.01 -1.87 -0.21 0.00 -0.02 0.00 0.00 56.01 53.92 3ise n LEU 71 Cb 0.40 -0.40 -0.13 0.00 -1.62 0.00 0.00 43.42 41.67 3ise n LEU 71 CO 0.36 0.89 -0.44 -0.61 -1.22 0.00 0.00 177.39 176.37 3ise h GLN 72 N 4.04 0.20 -5.67 3.23 5.75 -2.02 -3.45 115.11 117.19 3ise h GLN 72 Ca 0.00 -0.33 -0.62 0.00 -0.15 0.00 0.00 58.65 57.55 3ise h GLN 72 Cb 0.95 0.12 -0.12 0.00 1.07 0.00 0.00 27.48 29.51 3ise h GLN 72 CO 0.00 1.16 0.29 -0.51 -2.65 0.00 0.00 178.83 177.12 3ise s ASP 73 N -6.97 6.53 -0.26 -0.69 1.01 -1.26 -5.02 116.67 110.01 3ise s ASP 73 Ca -0.22 0.37 -0.04 0.00 0.71 0.00 0.00 52.55 53.38 3ise s ASP 73 Cb 0.05 -2.37 0.01 0.00 1.01 0.00 0.00 42.92 41.62 3ise s ASP 73 CO 0.73 -0.64 -0.01 -0.22 0.21 0.00 0.00 175.17 175.25 3ise s LEU 74 N 2.91 3.39 0.00 1.23 2.96 -1.26 -4.93 118.68 122.98 3ise s LEU 74 Ca 0.29 -0.74 -0.03 0.00 -0.22 0.00 0.00 54.13 53.42 3ise s LEU 74 Cb -0.14 -1.75 0.05 0.00 0.50 0.00 0.00 46.19 44.85 3ise s LEU 74 CO 0.15 -0.13 0.13 0.61 -1.32 0.00 0.00 176.35 175.78 3ise n GLY 75 N 4.76 -3.70 3.62 7.98 0.00 -1.26 -4.89 105.19 111.69 3ise n GLY 75 Ca -0.16 -1.25 -0.42 0.00 0.00 0.00 0.00 46.02 44.19 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 -3.30 3.95 0.47 1.61 2.47 -1.26 -4.95 119.74 118.73 3ise s LYS 76 Ca 0.10 0.75 -0.24 0.00 -1.56 0.00 0.00 55.97 55.01 3ise s LYS 76 Cb -0.02 -3.76 -0.07 0.00 -1.46 0.00 0.00 37.83 32.52 3ise s LYS 76 CO 0.08 -0.85 1.34 -0.51 0.16 0.00 0.00 175.35 175.58 3ise s LEU 77 N 3.37 4.04 -0.51 5.43 1.02 -1.26 -4.99 118.68 125.78 3ise s LEU 77 Ca 0.39 2.73 -0.05 0.00 0.02 0.00 0.00 54.13 57.22 3ise s LEU 77 Cb -0.13 -4.07 0.13 0.00 0.02 0.00 0.00 46.19 42.14 3ise s LEU 77 CO 0.16 -1.20 0.34 -0.76 0.02 0.00 0.00 176.35 174.91 3ise s LEU 78 N -2.95 5.41 -0.28 1.79 1.43 -1.26 -5.05 118.68 117.77 3ise s LEU 78 Ca 0.64 -2.32 -0.10 0.00 -1.03 0.00 0.00 54.13 51.32 3ise s LEU 78 Cb -0.39 -1.89 -0.03 0.00 0.03 0.00 0.00 46.19 43.90 3ise s LEU 78 CO 0.49 -0.52 0.15 -0.63 0.23 0.00 0.00 176.35 176.07 3ise s ILE 79 N 0.73 4.85 0.90 -0.59 -1.09 -1.26 -4.71 121.20 120.03 3ise s ILE 79 Ca 0.11 -0.07 -0.12 0.00 -2.23 0.00 0.00 60.65 58.34 3ise s ILE 79 Cb -0.22 -3.34 0.18 0.00 -1.58 0.00 0.00 42.46 37.50 3ise s ILE 79 CO -0.03 0.23 1.24 -0.83 -1.23 0.00 0.00 174.94 174.32 3ise s GLY 80 N 1.68 1.77 0.00 6.18 0.00 -1.26 -4.99 107.32 110.71 3ise s GLY 80 Ca 0.06 -1.33 0.00 0.00 0.00 0.00 0.00 44.72 43.45 3ise s GLY 80 CO 0.08 -0.62 0.21 -1.84 0.00 0.00 0.00 173.10 170.93 3ise n GLU 81 N -3.53 -0.13 -4.19 2.90 0.28 -1.26 -4.83 120.64 109.89 3ise n GLU 81 Ca 0.15 -0.21 -0.11 0.00 -0.16 0.00 0.00 57.16 56.83 3ise n GLU 81 Cb 0.60 -0.68 -0.10 0.00 1.43 0.00 0.00 31.44 32.68 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 -0.04 0.51 0.25 -1.84 2.20 -1.26 -5.06 114.94 109.71 3ise s ASN 82 Ca 0.00 -1.25 -0.03 0.00 -0.94 0.00 0.00 52.86 50.64 3ise s ASN 82 Cb 0.00 0.27 0.40 0.00 -2.00 0.00 0.00 41.25 39.92 3ise s ASN 82 CO 0.00 -0.72 1.85 0.74 -2.94 0.00 0.00 177.10 176.03 3ise h THR 83 N 2.76 1.01 -0.48 0.54 2.02 -1.99 -1.64 112.91 115.12 3ise h THR 83 Ca -0.36 -0.34 -0.07 0.00 0.77 0.00 0.00 66.41 66.41 3ise h THR 83 Cb 1.21 -0.07 -0.02 0.00 -1.74 0.00 0.00 68.15 67.53 3ise h THR 83 CO 0.59 0.18 0.04 -0.61 0.37 0.00 0.00 175.52 176.09 3ise h GLN 84 N 1.00 0.82 -0.30 6.66 4.15 -2.00 -1.85 115.11 123.59 3ise h GLN 84 Ca 0.41 -0.24 -0.08 0.00 0.77 0.00 0.00 58.65 59.51 3ise h GLN 84 Cb 0.25 -0.09 -0.02 0.00 0.21 0.00 0.00 27.48 27.84 3ise h GLN 84 CO -0.20 0.85 -0.15 0.93 -1.93 0.00 0.00 178.83 178.32 3ise h GLU 85 N 0.69 0.53 -0.42 1.69 5.08 -1.90 -2.06 114.58 118.18 3ise h GLU 85 Ca 0.14 -0.17 -0.11 0.00 -1.00 0.00 0.00 59.36 58.23 3ise h GLU 85 Cb 0.45 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.63 3ise h GLU 85 CO 0.02 0.67 -0.16 0.52 -1.00 0.00 0.00 179.01 179.06 3ise h MET 86 N 0.49 0.85 -0.36 2.33 2.86 -0.96 0.52 114.93 120.66 3ise h MET 86 Ca 0.09 -0.35 -0.11 0.00 -2.06 0.00 0.00 59.70 57.27 3ise h MET 86 Cb 0.54 -0.04 -0.01 0.00 0.06 0.00 0.00 31.60 32.15 3ise h MET 86 CO 0.03 0.99 -0.22 -0.07 1.06 0.00 0.00 176.91 178.71 3ise h LEU 87 N 0.68 0.71 -0.30 1.22 3.38 -1.28 -2.10 115.31 117.60 3ise h LEU 87 Ca 0.10 -0.25 -0.19 0.00 0.09 0.00 0.00 57.88 57.63 3ise h LEU 87 Cb 0.71 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 41.26 3ise h LEU 87 CO 0.05 0.92 -0.61 -0.61 0.09 0.00 0.00 178.44 178.28 3ise h GLN 88 N 0.62 0.79 -0.75 1.13 5.75 -1.26 -1.77 115.11 119.62 3ise h GLN 88 Ca 0.09 -0.54 0.04 0.00 -0.15 0.00 0.00 58.65 58.09 3ise h GLN 88 Cb 0.70 0.08 -0.05 0.00 1.07 0.00 0.00 27.48 29.28 3ise h GLN 88 CO 0.05 1.16 0.46 0.00 -2.65 0.00 0.00 178.83 177.86 3ise h ASP 90 N 0.89 0.93 -0.48 0.00 3.32 -1.18 -1.98 116.42 117.92 3ise h ASP 90 Ca 0.31 -0.26 -0.03 0.00 0.02 0.00 0.00 57.03 57.06 3ise h ASP 90 Cb 0.06 -0.25 -0.02 0.00 0.22 0.00 0.00 39.33 39.35 3ise h ASP 90 CO -0.13 0.96 0.18 0.25 -1.72 0.00 0.00 179.24 178.77 3ise h LEU 91 N 0.86 0.67 -0.40 1.55 5.85 -1.02 -0.22 115.31 122.59 3ise h LEU 91 Ca 0.18 -0.18 0.07 0.00 0.84 0.00 0.00 57.88 58.79 3ise h LEU 91 Cb 0.43 -0.18 -0.06 0.00 0.37 0.00 0.00 40.66 41.22 3ise h LEU 91 CO 0.01 0.67 0.01 0.78 -0.34 0.00 0.00 178.44 179.58 3ise h ASN 92 N 0.63 -0.14 -0.46 1.25 2.35 -0.78 0.11 115.58 118.54 3ise h ASN 92 Ca 0.16 0.09 -0.07 0.00 -0.55 0.00 0.00 56.30 55.92 3ise h ASN 92 Cb 0.22 0.15 -0.02 0.00 0.05 0.00 0.00 38.32 38.72 3ise h ASN 92 CO -0.01 -0.03 0.03 0.25 -1.65 0.00 0.00 177.43 176.02 3ise h LEU 93 N 0.12 0.82 -0.67 1.61 5.85 -0.84 -2.23 115.31 119.98 3ise h LEU 93 Ca 0.20 -0.19 -0.14 0.00 0.84 0.00 0.00 57.88 58.58 3ise h LEU 93 Cb 0.28 -0.22 -0.01 0.00 0.37 0.00 0.00 40.66 41.08 3ise h LEU 93 CO -0.32 0.87 -0.55 -0.33 -0.34 0.00 0.00 178.44 177.77 3ise h GLU 94 N 0.80 0.34 -0.48 1.25 4.39 -0.52 -0.12 114.58 120.24 3ise h GLU 94 Ca 0.16 -0.21 -0.02 0.00 0.34 0.00 0.00 59.36 59.62 3ise h GLU 94 Cb 0.44 0.02 -0.02 0.00 -0.10 0.00 0.00 28.75 29.09 3ise h GLU 94 CO 0.02 0.80 0.21 -0.07 -1.16 0.00 0.00 179.01 178.80 3ise h LEU 95 N 0.26 0.66 -0.08 1.33 3.38 -0.77 -0.00 115.31 120.09 3ise h LEU 95 Ca 0.00 -0.16 -0.01 0.00 0.09 0.00 0.00 57.88 57.81 3ise h LEU 95 Cb 1.04 -0.17 -0.00 0.00 0.09 0.00 0.00 40.66 41.62 3ise h LEU 95 CO 0.09 0.63 0.02 0.50 0.09 0.00 0.00 178.44 179.77 3ise h LYS 96 N 0.64 0.13 -0.60 1.13 1.63 -1.33 -2.62 116.57 115.56 3ise h LYS 96 Ca 0.16 -0.03 0.03 0.00 -0.85 0.00 0.00 60.65 59.96 3ise h LYS 96 Cb 0.17 -0.02 -0.03 0.00 -0.60 0.00 0.00 32.23 31.75 3ise h LYS 96 CO -0.02 0.34 0.40 0.00 -3.45 0.00 0.00 179.45 176.72 3ise h ALA 97 N 0.79 1.67 -0.22 5.00 0.00 -0.82 -1.69 119.26 123.99 3ise h ALA 97 Ca 0.03 -0.03 -0.09 0.00 0.00 0.00 0.00 54.91 54.82 3ise h ALA 97 Cb 0.27 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.84 3ise h ALA 97 CO 0.00 0.27 -0.25 1.15 0.00 0.00 0.00 179.25 180.42 3ise h THR 98 N 0.72 1.26 -0.16 0.00 2.02 -0.90 -2.14 112.91 113.70 3ise h THR 98 Ca 0.24 -1.23 -0.04 0.00 0.77 0.00 0.00 66.41 66.15 3ise h THR 98 Cb 0.06 1.37 -0.00 0.00 -1.74 0.00 0.00 68.15 67.84 3ise h THR 98 CO -0.06 0.38 -0.06 0.50 0.37 0.00 0.00 175.52 176.65 3ise h LYS 99 N 0.37 0.33 0.00 6.66 3.64 -0.93 -2.28 116.57 124.36 3ise h LYS 99 Ca 0.06 -0.14 -0.02 0.00 -1.27 0.00 0.00 60.65 59.28 3ise h LYS 99 Cb 0.64 -0.01 -0.00 0.00 -0.41 0.00 0.00 32.23 32.44 3ise h LYS 99 CO 0.05 0.63 -0.09 -0.44 -2.27 0.00 0.00 179.45 177.33 3ise h ASP 100 N 0.02 0.00 -0.03 4.20 5.19 -1.36 -2.52 116.42 121.92 3ise h ASP 100 Ca 0.04 0.00 -0.08 0.00 -0.62 0.00 0.00 57.03 56.37 3ise h ASP 100 Cb 0.52 0.00 0.01 0.00 0.18 0.00 0.00 39.33 40.04 3ise h ASP 100 CO 0.02 0.09 -0.31 -0.07 -3.12 0.00 0.00 179.24 175.85 3ise h LEU 101 N 0.00 0.31 -1.08 1.55 4.07 -1.22 -2.42 115.31 116.52 3ise h LEU 101 Ca -0.00 -0.72 -0.02 0.00 0.08 0.00 0.00 57.88 57.22 3ise h LEU 101 Cb 0.23 -0.09 -0.04 0.00 1.08 0.00 0.00 40.66 41.84 3ise h LEU 101 CO 0.01 0.99 0.39 0.03 -1.08 0.00 0.00 178.44 178.78 3ise h ARG 102 N -0.33 1.03 -0.11 1.13 3.08 -1.07 -1.18 114.38 116.93 3ise h ARG 102 Ca -0.03 -0.12 -0.15 0.00 0.07 0.00 0.00 59.98 59.75 3ise h ARG 102 Cb 1.01 -0.20 -0.01 0.00 0.08 0.00 0.00 29.97 30.85 3ise h ARG 102 CO 0.06 0.77 -0.57 0.93 -1.07 0.00 0.00 179.97 180.08 3ise h GLU 103 N 1.03 0.34 -0.67 0.04 5.08 -1.50 -1.89 114.58 117.03 3ise h GLU 103 Ca 0.26 -0.22 -0.07 0.00 -1.00 0.00 0.00 59.36 58.33 3ise h GLU 103 Cb 0.05 0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.30 3ise h GLU 103 CO -0.04 0.82 0.15 0.00 -1.00 0.00 0.00 179.01 178.94 3ise h ALA 104 N 1.13 1.01 0.04 3.43 0.00 -0.90 -2.49 119.26 121.48 3ise h ALA 104 Ca -0.00 -0.24 -0.00 0.00 0.00 0.00 0.00 54.91 54.66 3ise h ALA 104 Cb 1.08 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 18.62 3ise h ALA 104 CO 0.10 0.64 -0.02 0.82 0.00 0.00 0.00 179.25 180.79 3ise h ILE 105 N 1.01 1.16 -0.66 0.00 2.04 -0.98 -0.82 117.51 119.27 3ise h ILE 105 Ca 0.21 -0.64 0.14 0.00 1.00 0.00 0.00 64.86 65.56 3ise h ILE 105 Cb 0.37 1.59 -0.12 0.00 -0.74 0.00 0.00 36.82 37.92 3ise h ILE 105 CO 0.00 0.16 -0.10 0.58 0.00 0.00 0.00 178.15 178.79 3ise h VAL 106 N -0.33 0.38 -0.68 1.67 2.07 -1.39 -1.45 116.25 116.52 3ise h VAL 106 Ca -0.01 -0.01 -0.03 0.00 0.82 0.00 0.00 66.70 67.47 3ise h VAL 106 Cb 0.31 0.34 -0.03 0.00 -1.52 0.00 0.00 31.29 30.39 3ise h VAL 106 CO 0.01 0.01 0.30 -0.74 0.02 0.00 0.00 177.57 177.16 3ise h HIS 107 N 0.04 1.01 -0.94 1.57 -0.00 -0.96 -1.88 115.15 113.99 3ise h HIS 107 Ca 0.33 -0.07 0.06 0.00 -0.00 0.00 0.00 60.37 60.69 3ise h HIS 107 Cb 0.52 -0.31 -0.06 0.00 -0.00 0.00 0.00 27.41 27.56 3ise h HIS 107 CO -0.48 0.77 0.60 0.00 -0.00 0.00 0.00 177.93 178.83 3ise h GLU 109 N 1.11 0.77 0.00 0.00 4.57 -0.93 -0.45 114.58 119.65 3ise h GLU 109 Ca 0.40 -0.35 -0.06 0.00 -1.18 0.00 0.00 59.36 58.17 3ise h GLU 109 Cb 0.13 -0.01 -0.01 0.00 -0.16 0.00 0.00 28.75 28.70 3ise h GLU 109 CO -0.16 0.97 -0.27 0.37 -1.18 0.00 0.00 179.01 178.74 3ise h GLN 110 N 0.65 0.00 -0.52 1.92 4.15 -0.89 -2.66 115.11 117.76 3ise h GLN 110 Ca 0.07 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.49 3ise h GLN 110 Cb 0.84 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.53 3ise h GLN 110 CO 0.07 0.27 0.00 1.33 -1.93 0.00 0.00 178.83 178.57 3ise n VAL 111 N -3.24 1.05 -1.31 2.39 0.24 -0.74 -4.99 118.33 111.73 3ise n VAL 111 Ca 0.02 -1.02 -0.08 0.00 -2.04 0.00 0.00 64.34 61.22 3ise n VAL 111 Cb 0.57 0.47 -0.03 0.00 -1.47 0.00 0.00 33.84 33.38 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 0.99 -0.03 -2.87 6.34 8.25 -0.44 -4.95 115.22 122.50 3ise n HIS 112 Ca 0.18 0.00 -0.44 0.00 -0.26 0.00 0.00 57.72 57.20 3ise n HIS 112 Cb 0.53 -1.67 -0.01 0.00 1.12 0.00 0.00 29.99 29.96 3ise n HIS 112 CO 0.00 0.00 0.00 0.34 0.64 0.00 0.00 176.34 177.32 3ise s ASP 113 N -2.89 6.81 0.36 0.41 -1.08 -0.31 -4.82 116.67 115.15 3ise s ASP 113 Ca 0.00 -2.39 0.20 0.00 -0.52 0.00 0.00 52.55 49.84 3ise s ASP 113 Cb 0.00 -2.43 0.21 0.00 -1.46 0.00 0.00 42.92 39.24 3ise s ASP 113 CO 0.00 -1.00 1.51 1.88 0.52 0.00 0.00 175.17 178.09 3ise h TYR 114 N 8.17 0.00 0.04 -5.34 0.05 -1.93 -2.08 116.97 115.88 3ise h TYR 114 Ca 0.25 0.00 -0.15 0.00 0.05 0.00 0.00 58.73 58.88 3ise h TYR 114 Cb 0.95 0.00 0.01 0.00 1.01 0.00 0.00 36.73 38.70 3ise h TYR 114 CO 1.18 0.21 -0.62 0.28 -1.05 0.00 0.00 178.16 178.16 3ise h VAL 115 N 0.00 1.47 -0.73 -2.88 2.07 -1.96 -1.62 116.25 112.60 3ise h VAL 115 Ca -0.00 -2.22 0.08 0.00 0.82 0.00 0.00 66.70 65.38 3ise h VAL 115 Cb 1.17 2.82 -0.07 0.00 -1.52 0.00 0.00 31.29 33.69 3ise h VAL 115 CO 0.03 0.63 0.40 0.28 0.02 0.00 0.00 177.57 178.93 3ise h SER 116 N -0.24 0.56 -0.48 0.57 0.02 -1.97 -2.42 113.55 109.57 3ise h SER 116 Ca -0.09 0.05 0.06 0.00 -0.84 0.00 0.00 61.79 60.97 3ise h SER 116 Cb 1.38 -0.06 -0.05 0.00 0.14 0.00 0.00 62.40 63.81 3ise h SER 116 CO 0.12 0.33 0.17 -0.09 -1.14 0.00 0.00 176.83 176.22 3ise h ARG 117 N 0.69 0.33 -0.08 3.45 2.43 -1.21 -2.32 114.38 117.68 3ise h ARG 117 Ca 0.35 -0.02 -0.03 0.00 -0.81 0.00 0.00 59.98 59.47 3ise h ARG 117 Cb 0.31 -0.08 -0.01 0.00 -0.42 0.00 0.00 29.97 29.78 3ise h ARG 117 CO -0.24 0.22 -0.10 0.22 -1.51 0.00 0.00 179.97 178.57 3ise h ASP 118 N 0.34 0.10 -0.05 -3.80 3.58 -0.93 0.20 116.42 115.88 3ise h ASP 118 Ca 0.23 -0.01 -0.11 0.00 0.42 0.00 0.00 57.03 57.55 3ise h ASP 118 Cb 0.24 -0.03 0.01 0.00 1.72 0.00 0.00 39.33 41.27 3ise h ASP 118 CO -0.23 0.22 -0.41 0.25 -2.88 0.00 0.00 179.24 176.19 3ise h LEU 119 N 0.11 0.44 -0.96 2.28 6.46 -0.99 -2.56 115.31 120.08 3ise h LEU 119 Ca 0.02 -0.70 -0.08 0.00 -0.12 0.00 0.00 57.88 57.00 3ise h LEU 119 Cb 0.25 -0.13 -0.02 0.00 -0.73 0.00 0.00 40.66 40.03 3ise h LEU 119 CO 0.01 1.07 -0.15 -0.07 -0.62 0.00 0.00 178.44 178.68 3ise h LEU 120 N -0.16 0.57 -0.54 2.25 3.38 -1.08 -2.32 115.31 117.42 3ise h LEU 120 Ca -0.04 -0.17 0.00 0.00 0.09 0.00 0.00 57.88 57.77 3ise h LEU 120 Cb 1.09 -0.15 -0.03 0.00 0.09 0.00 0.00 40.66 41.66 3ise h LEU 120 CO 0.08 0.74 0.34 0.50 0.09 0.00 0.00 178.44 180.19 3ise h LYS 121 N 0.53 0.72 -0.59 1.13 1.63 -0.89 0.30 116.57 119.40 3ise h LYS 121 Ca 0.09 -0.06 -0.09 0.00 -0.85 0.00 0.00 60.65 59.74 3ise h LYS 121 Cb 0.57 -0.15 -0.02 0.00 -0.60 0.00 0.00 32.23 32.02 3ise h LYS 121 CO 0.04 0.50 0.01 -0.44 -3.45 0.00 0.00 179.45 176.11 3ise h ASP 122 N 0.72 1.02 -0.18 4.20 3.32 -1.34 -1.38 116.42 122.78 3ise h ASP 122 Ca 0.19 -0.30 -0.01 0.00 0.02 0.00 0.00 57.03 56.93 3ise h ASP 122 Cb -0.04 -0.27 -0.01 0.00 0.22 0.00 0.00 39.33 39.23 3ise h ASP 122 CO -0.04 1.07 0.06 0.40 -1.72 0.00 0.00 179.24 179.01 3ise h ILE 123 N 0.94 1.19 -0.84 0.35 2.04 -1.22 -2.63 117.51 117.33 3ise h ILE 123 Ca 0.17 -0.58 0.09 0.00 1.00 0.00 0.00 64.86 65.54 3ise h ILE 123 Cb 0.54 1.23 -0.07 0.00 -0.74 0.00 0.00 36.82 37.78 3ise h ILE 123 CO 0.03 0.18 0.50 0.25 0.00 0.00 0.00 178.15 179.11 3ise h LEU 124 N 0.12 0.74 -1.06 1.44 5.85 -0.04 0.93 115.31 123.29 3ise h LEU 124 Ca 0.06 0.04 -0.05 0.00 0.84 0.00 0.00 57.88 58.77 3ise h LEU 124 Cb 0.23 -0.11 -0.02 0.00 0.37 0.00 0.00 40.66 41.12 3ise h LEU 124 CO -0.00 0.44 0.12 -0.08 -0.34 0.00 0.00 178.44 178.58 3ise h GLU 125 N 0.86 0.79 -0.09 1.25 4.81 -1.27 -0.78 114.58 120.14 3ise h GLU 125 Ca 0.39 -0.16 -0.15 0.00 -0.13 0.00 0.00 59.36 59.32 3ise h GLU 125 Cb 0.31 -0.12 -0.01 0.00 0.63 0.00 0.00 28.75 29.56 3ise h GLU 125 CO -0.22 0.72 -0.58 1.03 -0.73 0.00 0.00 179.01 179.22 3ise h SER 126 N 0.76 0.34 0.61 1.04 0.87 -0.52 -2.40 113.55 114.24 3ise h SER 126 Ca 0.17 -0.19 -0.12 0.00 -1.23 0.00 0.00 61.79 60.42 3ise h SER 126 Cb 0.29 -0.10 -0.02 0.00 -0.44 0.00 0.00 62.40 62.13 3ise h SER 126 CO -0.00 0.84 -0.58 -0.33 -0.53 0.00 0.00 176.83 176.23 3ise h GLU 127 N 0.23 0.00 -0.15 2.24 4.39 -0.70 -2.09 114.58 118.49 3ise h GLU 127 Ca -0.00 0.00 -0.16 0.00 0.34 0.00 0.00 59.36 59.53 3ise h GLU 127 Cb 1.09 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.73 3ise h GLU 127 CO 0.09 0.58 -0.59 0.93 -1.16 0.00 0.00 179.01 178.87 3ise h GLU 128 N 0.00 0.50 -0.93 2.33 5.08 -0.93 -1.69 114.58 118.95 3ise h GLU 128 Ca -0.01 -0.33 0.03 0.00 -1.00 0.00 0.00 59.36 58.05 3ise h GLU 128 Cb 1.04 0.04 -0.05 0.00 0.50 0.00 0.00 28.75 30.28 3ise h GLU 128 CO 0.08 0.94 0.60 0.93 -1.00 0.00 0.00 179.01 180.56 3ise h GLU 129 N 0.38 1.14 -0.09 2.33 5.08 -1.30 0.62 114.58 122.73 3ise h GLU 129 Ca -0.00 -0.07 -0.00 0.00 -1.00 0.00 0.00 59.36 58.29 3ise h GLU 129 Cb 1.13 -0.26 -0.00 0.00 0.50 0.00 0.00 28.75 30.12 3ise h GLU 129 CO 0.11 0.75 0.05 1.25 -1.00 0.00 0.00 179.01 180.17 3ise h HIS 130 N 1.17 0.13 -0.94 4.33 2.76 -0.90 -1.61 115.15 120.10 3ise h HIS 130 Ca 0.37 -0.00 0.14 0.00 -2.20 0.00 0.00 60.37 58.67 3ise h HIS 130 Cb -0.01 -0.04 -0.09 0.00 1.55 0.00 0.00 27.41 28.82 3ise h HIS 130 CO -0.01 0.18 0.56 0.82 -1.30 0.00 0.00 177.93 178.17 3ise h ILE 131 N 0.04 0.83 0.01 6.26 2.04 -0.99 -0.38 117.51 125.33 3ise h ILE 131 Ca 0.03 -0.29 -0.00 0.00 1.00 0.00 0.00 64.86 65.61 3ise h ILE 131 Cb 0.09 -0.07 0.00 0.00 -0.74 0.00 0.00 36.82 36.10 3ise h ILE 131 CO -0.00 0.15 -0.01 -0.78 0.00 0.00 0.00 178.15 177.51 3ise h ASP 132 N 0.83 -0.01 -0.66 1.72 3.58 -0.46 -0.52 116.42 120.89 3ise h ASP 132 Ca 0.49 -0.04 0.08 0.00 0.42 0.00 0.00 57.03 57.97 3ise h ASP 132 Cb 0.58 0.00 -0.06 0.00 1.72 0.00 0.00 39.33 41.57 3ise h ASP 132 CO -0.31 0.03 0.34 0.22 -2.88 0.00 0.00 179.24 176.64 3ise h TYR 133 N -0.06 0.61 0.17 0.28 3.20 -0.27 -1.72 116.97 119.19 3ise h TYR 133 Ca -0.00 0.03 -0.01 0.00 3.14 0.00 0.00 58.73 61.89 3ise h TYR 133 Cb 0.05 -0.18 0.00 0.00 1.54 0.00 0.00 36.73 38.15 3ise h TYR 133 CO -0.06 0.25 -0.08 -0.07 -1.64 0.00 0.00 178.16 176.56 3ise h LEU 134 N 0.60 -0.19 -1.03 2.82 -0.00 -0.81 -0.01 115.31 116.70 3ise h LEU 134 Ca 0.31 -0.11 -0.05 0.00 -0.00 0.00 0.00 57.88 58.03 3ise h LEU 134 Cb 0.28 0.05 -0.02 0.00 -0.00 0.00 0.00 40.66 40.96 3ise h LEU 134 CO -0.23 -0.01 0.10 -0.33 -0.00 0.00 0.00 178.44 177.97 3ise h GLU 135 N -0.37 0.80 -0.53 1.13 5.08 -1.04 -1.90 114.58 117.75 3ise h GLU 135 Ca -0.02 -0.17 0.01 0.00 -1.00 0.00 0.00 59.36 58.18 3ise h GLU 135 Cb 0.29 -0.12 -0.03 0.00 0.50 0.00 0.00 28.75 29.39 3ise h GLU 135 CO 0.04 0.74 0.34 1.15 -1.00 0.00 0.00 179.01 180.28 3ise h THR 136 N 0.77 1.10 -0.44 1.13 2.02 -1.16 -1.28 112.91 115.05 3ise h THR 136 Ca 0.17 -0.23 -0.06 0.00 0.77 0.00 0.00 66.41 67.05 3ise h THR 136 Cb 0.32 0.36 -0.02 0.00 -1.74 0.00 0.00 68.15 67.08 3ise h THR 136 CO 0.00 0.12 0.04 1.56 0.37 0.00 0.00 175.52 177.62 3ise h GLN 137 N 0.68 0.75 -0.82 6.66 1.08 -0.24 -1.52 115.11 121.71 3ise h GLN 137 Ca 0.20 -0.22 0.05 0.00 -1.45 0.00 0.00 58.65 57.23 3ise h GLN 137 Cb -0.04 -0.08 -0.05 0.00 -0.05 0.00 0.00 27.48 27.26 3ise h GLN 137 CO -0.06 0.80 0.54 -0.07 -0.95 0.00 0.00 178.83 179.08 3ise h LEU 138 N 0.60 0.83 -0.62 1.46 4.07 -1.27 -2.13 115.31 118.26 3ise h LEU 138 Ca 0.13 -0.00 -0.15 0.00 0.08 0.00 0.00 57.88 57.94 3ise h LEU 138 Cb 0.43 -0.18 -0.01 0.00 1.08 0.00 0.00 40.66 41.97 3ise h LEU 138 CO 0.01 0.56 -0.65 1.23 -1.08 0.00 0.00 178.44 178.51 3ise h GLY 139 N 0.96 0.20 1.94 0.83 0.00 -0.47 -2.92 103.07 103.61 3ise h GLY 139 Ca 0.34 -0.27 -0.11 0.00 0.00 0.00 0.00 47.33 47.29 3ise h GLY 139 CO -0.11 0.24 -0.49 1.41 0.00 0.00 0.00 176.54 177.59 3ise h LEU 140 N 0.13 0.07 -0.37 3.11 3.38 -0.67 -1.44 115.31 119.52 3ise h LEU 140 Ca -0.01 -0.03 -0.03 0.00 0.09 0.00 0.00 57.88 57.90 3ise h LEU 140 Cb 1.16 -0.02 -0.02 0.00 0.09 0.00 0.00 40.66 41.88 3ise h LEU 140 CO 0.10 0.55 0.13 0.40 0.09 0.00 0.00 178.44 179.70 3ise h ILE 141 N 0.05 1.20 -0.54 1.22 2.04 -1.24 0.26 117.51 120.50 3ise h ILE 141 Ca -0.00 -0.65 -0.08 0.00 1.00 0.00 0.00 64.86 65.12 3ise h ILE 141 Cb 0.89 0.94 -0.02 0.00 -0.74 0.00 0.00 36.82 37.88 3ise h ILE 141 CO 0.07 0.23 0.01 1.56 0.00 0.00 0.00 178.15 180.01 3ise h GLN 142 N 0.45 0.92 -0.14 2.37 1.08 -1.40 0.18 115.11 118.56 3ise h GLN 142 Ca 0.12 -0.26 -0.22 0.00 -1.45 0.00 0.00 58.65 56.84 3ise h GLN 142 Cb 0.23 -0.10 0.01 0.00 -0.05 0.00 0.00 27.48 27.57 3ise h GLN 142 CO -0.01 0.90 -0.78 0.87 -0.95 0.00 0.00 178.83 178.87 3ise h LYS 143 N 0.85 0.73 0.00 1.46 1.57 -0.76 -3.36 116.57 117.06 3ise h LYS 143 Ca 0.16 -0.60 0.00 0.00 -1.87 0.00 0.00 60.65 58.34 3ise h LYS 143 Cb 0.49 0.13 0.00 0.00 0.08 0.00 0.00 32.23 32.93 3ise h LYS 143 CO 0.02 1.21 -0.30 1.33 -0.57 0.00 0.00 179.45 181.15 3ise n VAL 144 N -3.92 0.00 0.00 0.50 0.24 0.03 -5.08 118.33 110.10 3ise n VAL 144 Ca -0.07 -0.36 0.00 0.00 -2.04 0.00 0.00 64.34 61.87 3ise n VAL 144 Cb 0.74 0.97 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 1.17 2.35 0.22 7.63 0.00 0.05 -4.45 105.19 112.15 3ise n GLY 145 Ca 0.01 -1.76 -0.08 0.00 0.00 0.00 0.00 46.02 44.19 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 0.62 -0.63 0.99 5.85 -1.91 -1.35 115.31 118.89 3ise h LEU 146 Ca 0.00 -0.10 -0.15 0.00 0.84 0.00 0.00 57.88 58.47 3ise h LEU 146 Cb 0.00 -0.16 -0.01 0.00 0.37 0.00 0.00 40.66 40.86 3ise h LEU 146 CO 0.00 0.54 -0.65 -0.33 -0.34 0.00 0.00 178.44 177.66 3ise h GLU 147 N 0.66 0.17 -0.17 1.25 5.08 -1.93 -1.43 114.58 118.21 3ise h GLU 147 Ca 0.17 -0.13 -0.08 0.00 -1.00 0.00 0.00 59.36 58.32 3ise h GLU 147 Cb 0.06 0.02 -0.00 0.00 0.50 0.00 0.00 28.75 29.33 3ise h GLU 147 CO -0.03 0.76 -0.23 -0.91 -1.00 0.00 0.00 179.01 177.60 3ise h ASN 148 N 0.12 0.49 -0.59 1.42 2.35 -1.76 -1.36 115.58 116.25 3ise h ASN 148 Ca -0.01 -0.51 0.06 0.00 -0.55 0.00 0.00 56.30 55.29 3ise h ASN 148 Cb 1.16 -0.14 -0.06 0.00 0.05 0.00 0.00 38.32 39.34 3ise h ASN 148 CO 0.10 0.90 0.28 0.22 -1.65 0.00 0.00 177.43 177.28 3ise h TYR 149 N 0.08 0.52 -0.21 1.19 3.20 -0.99 0.89 116.97 121.64 3ise h TYR 149 Ca 0.02 0.02 -0.08 0.00 3.14 0.00 0.00 58.73 61.83 3ise h TYR 149 Cb 0.79 -0.14 -0.00 0.00 1.54 0.00 0.00 36.73 38.91 3ise h TYR 149 CO 0.09 0.22 -0.20 -0.07 -1.64 0.00 0.00 178.16 176.56 3ise h LEU 150 N 0.53 0.54 -0.68 2.82 3.38 -1.25 -2.86 115.31 117.79 3ise h LEU 150 Ca 0.27 -0.47 0.14 0.00 0.09 0.00 0.00 57.88 57.91 3ise h LEU 150 Cb 0.22 -0.15 -0.12 0.00 0.09 0.00 0.00 40.66 40.70 3ise h LEU 150 CO -0.21 0.90 -0.10 -0.61 0.09 0.00 0.00 178.44 178.51 3ise h GLN 151 N 0.19 0.04 0.00 1.13 4.15 -0.58 -0.23 115.11 119.81 3ise h GLN 151 Ca 0.04 -0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.45 3ise h GLN 151 Cb 0.74 -0.01 0.00 0.00 0.21 0.00 0.00 27.48 28.42 3ise h GLN 151 CO 0.05 0.03 0.00 0.43 -1.93 0.00 0.00 178.83 177.40 3ise n SER 152 N -5.40 0.00 -0.06 -0.69 7.64 0.25 -2.55 113.62 112.80 3ise n SER 152 Ca 0.10 0.11 0.05 0.00 1.01 0.00 0.00 58.87 60.14 3ise n SER 152 Cb 0.38 -0.27 0.07 0.00 -1.01 0.00 0.00 64.21 63.37 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 -1.27 0.00 -0.04 1.43 8.25 -0.12 -4.72 115.22 118.75 3ise n HIS 153 Ca 0.05 -0.69 -0.14 0.00 -0.26 0.00 0.00 57.72 56.68 3ise n HIS 153 Cb 0.08 -0.10 -0.08 0.00 1.12 0.00 0.00 29.99 31.02 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 0.42 -6.14 -0.41 2.07 -1.29 -0.37 114.93 109.20 3ise h MET 154 Ca 0.00 -0.29 -0.51 0.00 -2.07 0.00 0.00 59.70 56.83 3ise h MET 154 Cb 0.82 0.04 -0.05 0.00 -1.87 0.00 0.00 31.60 30.54 3ise h MET 154 CO 0.00 0.90 -0.47 -1.01 1.07 0.00 0.00 176.91 177.40 3ise s HIS 155 N -3.92 2.79 -2.35 -0.22 3.76 -1.26 -2.11 115.29 111.98 3ise s HIS 155 Ca -0.14 -0.37 0.29 0.00 -0.15 0.00 0.00 55.06 54.69 3ise s HIS 155 Cb 0.05 -1.82 1.32 0.00 1.11 0.00 0.00 32.58 33.24 3ise s HIS 155 CO 0.79 0.18 1.89 0.39 -0.85 0.00 0.00 174.74 177.14