#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 1.44 -0.34 1.61 4.64 -1.26 -4.89 116.55 117.75 3ise n ASP 4 Ca 0.00 1.13 0.19 0.00 -1.38 0.00 0.00 54.79 54.73 3ise n ASP 4 Cb 0.00 -1.03 0.40 0.00 -1.04 0.00 0.00 41.12 39.45 3ise n ASP 4 CO 0.00 0.00 0.00 0.50 -0.82 0.00 0.00 177.20 176.88 3ise h LYS 5 N 5.26 0.51 0.05 -0.67 3.64 -1.99 -2.34 116.57 121.03 3ise h LYS 5 Ca -0.47 -0.03 -0.24 0.00 -1.27 0.00 0.00 60.65 58.64 3ise h LYS 5 Cb 1.36 -0.12 0.00 0.00 -0.41 0.00 0.00 32.23 33.06 3ise h LYS 5 CO 0.87 0.34 -1.06 0.87 -2.27 0.00 0.00 179.45 178.21 3ise h LYS 6 N 0.53 0.31 -0.21 1.90 1.57 -1.98 -1.85 116.57 116.83 3ise h LYS 6 Ca 0.66 -0.40 0.04 0.00 -1.87 0.00 0.00 60.65 59.08 3ise h LYS 6 Cb 1.30 0.13 -0.04 0.00 0.08 0.00 0.00 32.23 33.70 3ise h LYS 6 CO -0.50 1.12 -0.04 0.28 -0.57 0.00 0.00 179.45 179.74 3ise h VAL 7 N 0.14 0.80 -0.20 0.50 2.07 -1.82 0.24 116.25 117.98 3ise h VAL 7 Ca -0.09 -0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.39 3ise h VAL 7 Cb 1.73 0.79 -0.01 0.00 -1.52 0.00 0.00 31.29 32.28 3ise h VAL 7 CO 0.17 0.00 -0.02 0.40 0.02 0.00 0.00 177.57 178.15 3ise h ILE 8 N 0.01 1.14 -0.29 4.57 2.04 -1.32 0.31 117.51 123.98 3ise h ILE 8 Ca 0.10 -0.56 -0.10 0.00 1.00 0.00 0.00 64.86 65.30 3ise h ILE 8 Cb 0.15 1.01 -0.01 0.00 -0.74 0.00 0.00 36.82 37.23 3ise h ILE 8 CO -0.21 0.19 -0.20 1.56 0.00 0.00 0.00 178.15 179.49 3ise h GLN 9 N 0.29 0.64 -0.64 2.37 4.20 -0.86 -1.09 115.11 120.02 3ise h GLN 9 Ca 0.07 -0.30 0.03 0.00 0.06 0.00 0.00 58.65 58.50 3ise h GLN 9 Cb 0.23 -0.00 -0.04 0.00 0.30 0.00 0.00 27.48 27.97 3ise h GLN 9 CO 0.01 0.90 0.40 0.45 -0.67 0.00 0.00 178.83 179.91 3ise h HIS 10 N 0.38 0.74 -0.63 2.96 3.86 0.17 -0.30 115.15 122.33 3ise h HIS 10 Ca 0.06 0.02 -0.09 0.00 -1.16 0.00 0.00 60.37 59.20 3ise h HIS 10 Cb 0.74 -0.24 -0.02 0.00 1.06 0.00 0.00 27.41 28.94 3ise h HIS 10 CO 0.07 0.42 0.06 -0.07 0.86 0.00 0.00 177.93 179.27 3ise h LEU 11 N 0.78 1.04 -1.08 2.43 3.38 -0.42 -1.50 115.31 119.93 3ise h LEU 11 Ca 0.26 -0.27 -0.07 0.00 0.09 0.00 0.00 57.88 57.89 3ise h LEU 11 Cb 0.02 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 40.48 3ise h LEU 11 CO -0.10 1.05 -0.11 0.78 0.09 0.00 0.00 178.44 180.16 3ise h ASN 12 N 0.99 0.51 -0.15 -0.43 2.35 -0.85 -0.10 115.58 117.90 3ise h ASN 12 Ca 0.19 -0.13 -0.02 0.00 -0.55 0.00 0.00 56.30 55.79 3ise h ASN 12 Cb 0.49 -0.14 -0.01 0.00 0.05 0.00 0.00 38.32 38.72 3ise h ASN 12 CO 0.02 0.66 0.03 0.50 -1.65 0.00 0.00 177.43 176.99 3ise h LYS 13 N 0.49 0.24 -0.01 0.81 3.64 -0.30 -0.13 116.57 121.31 3ise h LYS 13 Ca 0.09 -0.06 0.03 0.00 -1.27 0.00 0.00 60.65 59.44 3ise h LYS 13 Cb 0.48 -0.03 -0.03 0.00 -0.41 0.00 0.00 32.23 32.24 3ise h LYS 13 CO 0.03 0.40 -0.17 0.82 -2.27 0.00 0.00 179.45 178.26 3ise h ILE 14 N 0.03 0.59 -0.95 2.00 1.08 -1.18 -1.57 117.51 117.51 3ise h ILE 14 Ca 0.04 0.00 0.25 0.00 -0.39 0.00 0.00 64.86 64.77 3ise h ILE 14 Cb 0.28 0.59 -0.13 0.00 -3.07 0.00 0.00 36.82 34.48 3ise h ILE 14 CO 0.00 0.00 0.47 0.25 -0.69 0.00 0.00 178.15 178.18 3ise h LEU 15 N -0.27 0.43 -1.10 1.44 5.85 -0.89 1.00 115.31 121.77 3ise h LEU 15 Ca 0.06 0.16 -0.01 0.00 0.84 0.00 0.00 57.88 58.93 3ise h LEU 15 Cb 0.35 0.12 -0.04 0.00 0.37 0.00 0.00 40.66 41.46 3ise h LEU 15 CO -0.17 -0.02 0.43 1.23 -0.34 0.00 0.00 178.44 179.57 3ise h GLY 16 N 0.41 1.12 0.99 3.75 0.00 -0.02 -1.51 103.07 107.82 3ise h GLY 16 Ca 0.62 -0.49 -0.12 0.00 0.00 0.00 0.00 47.33 47.34 3ise h GLY 16 CO -0.55 0.47 -0.28 3.43 0.00 0.00 0.00 176.54 179.62 3ise h ASN 17 N 1.06 0.79 -0.68 0.19 2.35 -0.41 -2.99 115.58 115.89 3ise h ASN 17 Ca 0.27 -0.46 0.06 0.00 -0.55 0.00 0.00 56.30 55.63 3ise h ASN 17 Cb 0.01 -0.22 -0.04 0.00 0.05 0.00 0.00 38.32 38.11 3ise h ASN 17 CO -0.05 1.08 0.45 -0.33 -1.65 0.00 0.00 177.43 176.94 3ise h GLU 18 N 0.51 0.68 -0.32 0.81 4.39 -0.75 -1.27 114.58 118.64 3ise h GLU 18 Ca 0.06 -0.04 -0.12 0.00 0.34 0.00 0.00 59.36 59.60 3ise h GLU 18 Cb 0.84 -0.15 -0.01 0.00 -0.10 0.00 0.00 28.75 29.33 3ise h GLU 18 CO 0.07 0.45 -0.26 -0.07 -1.16 0.00 0.00 179.01 178.04 3ise h LEU 19 N 0.70 0.78 -0.22 1.33 3.38 -1.15 -0.32 115.31 119.82 3ise h LEU 19 Ca 0.29 -0.45 -0.00 0.00 0.09 0.00 0.00 57.88 57.81 3ise h LEU 19 Cb 0.26 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 40.78 3ise h LEU 19 CO -0.09 1.07 0.12 0.40 0.09 0.00 0.00 178.44 180.02 3ise h ILE 20 N 0.51 1.11 0.56 1.22 2.04 -1.33 -2.90 117.51 118.72 3ise h ILE 20 Ca 0.06 -0.31 -0.02 0.00 1.00 0.00 0.00 64.86 65.59 3ise h ILE 20 Cb 0.83 0.93 -0.01 0.00 -0.74 0.00 0.00 36.82 37.82 3ise h ILE 20 CO 0.07 0.11 -0.40 0.00 0.00 0.00 0.00 178.15 177.93 3ise h ALA 21 N 1.00 -0.97 -0.80 1.87 0.00 -0.94 0.87 119.26 120.28 3ise h ALA 21 Ca 0.08 -0.18 0.09 0.00 0.00 0.00 0.00 54.91 54.90 3ise h ALA 21 Cb 0.07 0.52 -0.11 0.00 0.00 0.00 0.00 17.79 18.28 3ise h ALA 21 CO -0.01 -1.07 -0.41 -0.89 0.00 0.00 0.00 179.25 176.87 3ise n ILE 22 N -5.52 -0.50 0.02 0.00 5.41 -0.16 0.07 119.36 118.68 3ise n ILE 22 Ca -0.12 1.92 -0.06 0.00 1.00 0.00 0.00 62.75 65.49 3ise n ILE 22 Cb 0.41 -2.44 0.12 0.00 -0.71 0.00 0.00 39.64 37.02 3ise n ILE 22 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 176.55 177.33 3ise h ASN 23 N 0.00 0.52 0.09 4.38 4.21 -1.28 -0.93 115.58 122.57 3ise h ASN 23 Ca 0.19 -0.24 -0.00 0.00 1.21 0.00 0.00 56.30 57.46 3ise h ASN 23 Cb 0.39 -0.15 0.00 0.00 -1.12 0.00 0.00 38.32 37.45 3ise h ASN 23 CO -0.77 0.89 -0.04 -0.61 -1.29 0.00 0.00 177.43 175.60 3ise h GLN 24 N 0.40 -0.11 -0.52 0.81 4.15 0.12 -1.56 115.11 118.40 3ise h GLN 24 Ca 0.03 0.01 -0.07 0.00 0.77 0.00 0.00 58.65 59.39 3ise h GLN 24 Cb 0.92 0.03 -0.02 0.00 0.21 0.00 0.00 27.48 28.61 3ise h GLN 24 CO 0.08 0.29 0.05 1.88 -1.93 0.00 0.00 178.83 179.20 3ise h TYR 25 N -0.55 0.96 -0.60 3.99 0.05 -0.41 -0.82 116.97 119.59 3ise h TYR 25 Ca -0.01 -0.15 0.06 0.00 0.05 0.00 0.00 58.73 58.68 3ise h TYR 25 Cb 0.46 -0.26 -0.05 0.00 1.01 0.00 0.00 36.73 37.89 3ise h TYR 25 CO 0.06 0.87 0.30 0.35 -1.05 0.00 0.00 178.16 178.70 3ise h PHE 26 N 0.77 0.55 -0.07 4.88 3.04 -1.18 0.61 116.94 125.54 3ise h PHE 26 Ca 0.15 0.02 -0.01 0.00 3.98 0.00 0.00 57.97 62.12 3ise h PHE 26 Cb 0.46 -0.16 -0.00 0.00 2.56 0.00 0.00 35.95 38.81 3ise h PHE 26 CO 0.03 0.25 0.02 1.25 -2.02 0.00 0.00 178.31 177.84 3ise h LEU 27 N 0.56 0.10 -0.99 0.59 5.85 -1.02 -2.53 115.31 117.88 3ise h LEU 27 Ca 0.27 -0.22 0.05 0.00 0.84 0.00 0.00 57.88 58.83 3ise h LEU 27 Cb 0.20 -0.03 -0.06 0.00 0.37 0.00 0.00 40.66 41.14 3ise h LEU 27 CO -0.20 0.29 0.64 0.45 -0.34 0.00 0.00 178.44 179.29 3ise h HIS 28 N -0.09 1.20 -0.10 1.25 3.86 -1.00 -1.48 115.15 118.80 3ise h HIS 28 Ca 0.02 0.03 0.03 0.00 -1.16 0.00 0.00 60.37 59.30 3ise h HIS 28 Cb 0.23 -0.40 -0.04 0.00 1.06 0.00 0.00 27.41 28.27 3ise h HIS 28 CO 0.00 0.66 -0.11 1.03 0.86 0.00 0.00 177.93 180.37 3ise h SER 29 N 1.21 -0.33 0.73 2.45 0.87 -0.67 -0.71 113.55 117.10 3ise h SER 29 Ca 0.41 0.06 -0.04 0.00 -1.23 0.00 0.00 61.79 61.00 3ise h SER 29 Cb 0.09 0.16 -0.01 0.00 -0.44 0.00 0.00 62.40 62.20 3ise h SER 29 CO -0.15 -0.15 -0.17 0.03 -0.53 0.00 0.00 176.83 175.86 3ise h ARG 30 N -0.14 0.00 -0.05 2.24 -0.00 -1.05 -1.41 114.38 113.98 3ise h ARG 30 Ca 0.07 0.00 -0.04 0.00 -0.50 0.00 0.00 59.98 59.52 3ise h ARG 30 Cb 0.24 0.00 0.00 0.00 0.00 0.00 0.00 29.97 30.21 3ise h ARG 30 CO -0.18 0.17 -0.11 0.52 0.00 0.00 0.00 179.97 180.37 3ise h MET 31 N 0.00 0.16 -0.77 0.04 2.86 -0.54 -0.17 114.93 116.51 3ise h MET 31 Ca -0.00 -0.11 -0.02 0.00 -2.06 0.00 0.00 59.70 57.51 3ise h MET 31 Cb 0.58 0.02 -0.04 0.00 0.06 0.00 0.00 31.60 32.22 3ise h MET 31 CO 0.02 0.71 0.41 -1.49 1.06 0.00 0.00 176.91 177.62 3ise h TRP 32 N -0.37 1.05 -0.15 -0.22 6.55 -0.94 -1.67 115.95 120.21 3ise h TRP 32 Ca -0.00 -0.02 -0.00 0.00 0.95 0.00 0.00 58.89 59.81 3ise h TRP 32 Cb 0.71 -0.34 -0.01 0.00 -0.86 0.00 0.00 29.16 28.66 3ise h TRP 32 CO 0.12 0.74 0.08 -0.91 -1.05 0.00 0.00 178.44 177.42 3ise h ASN 33 N 1.08 0.19 -0.94 -3.49 -0.26 -1.11 0.38 115.58 111.42 3ise h ASN 33 Ca 0.27 -0.10 0.15 0.00 -0.56 0.00 0.00 56.30 56.07 3ise h ASN 33 Cb 0.04 -0.05 -0.08 0.00 -1.06 0.00 0.00 38.32 37.17 3ise h ASN 33 CO -0.04 0.23 0.60 -0.78 -1.06 0.00 0.00 177.43 176.37 3ise h ASP 34 N 0.13 0.72 0.84 5.81 3.58 -0.78 -0.07 116.42 126.64 3ise h ASP 34 Ca 0.05 0.05 0.00 0.00 0.42 0.00 0.00 57.03 57.55 3ise h ASP 34 Cb 0.09 -0.09 0.00 0.00 1.72 0.00 0.00 39.33 41.05 3ise h ASP 34 CO -0.01 0.34 0.00 0.79 -2.88 0.00 0.00 179.24 177.49 3ise n TRP 35 N -4.60 0.00 -0.48 0.28 8.01 -0.65 -4.93 117.44 115.07 3ise n TRP 35 Ca 0.19 0.00 0.00 0.00 -1.31 0.00 0.00 57.50 56.38 3ise n TRP 35 Cb 0.48 -0.49 0.00 0.00 -2.01 0.00 0.00 31.31 29.30 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 1.09 0.72 2.93 6.99 0.00 -0.04 -4.98 105.19 111.90 3ise n GLY 36 Ca 0.07 -0.34 -0.40 0.00 0.00 0.00 0.00 46.02 45.35 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 5.81 0.20 0.99 4.77 0.02 -4.40 117.00 124.39 3ise n LEU 37 Ca 0.00 -5.24 0.08 0.00 -0.03 0.00 0.00 56.01 50.81 3ise n LEU 37 Cb 0.00 -1.18 0.37 0.00 -2.33 0.00 0.00 43.42 40.28 3ise n LEU 37 CO 0.00 1.73 0.72 0.11 -1.33 0.00 0.00 177.39 178.62 3ise h LYS 38 N 5.33 0.00 -0.23 3.23 1.57 -1.23 -0.71 116.57 124.53 3ise h LYS 38 Ca 0.20 0.00 -0.15 0.00 -1.87 0.00 0.00 60.65 58.82 3ise h LYS 38 Cb 0.65 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.96 3ise h LYS 38 CO 1.21 0.30 -0.46 -0.09 -0.57 0.00 0.00 179.45 179.84 3ise h ARG 39 N 0.00 0.72 -0.44 3.15 2.43 -1.63 -0.39 114.38 118.21 3ise h ARG 39 Ca -0.00 -0.46 -0.14 0.00 -0.81 0.00 0.00 59.98 58.56 3ise h ARG 39 Cb 0.87 0.06 -0.01 0.00 -0.42 0.00 0.00 29.97 30.47 3ise h ARG 39 CO 0.04 1.09 -0.28 -0.07 -1.51 0.00 0.00 179.97 179.24 3ise h LEU 40 N 0.44 1.00 -0.90 3.80 3.38 -1.63 -1.79 115.31 119.61 3ise h LEU 40 Ca 0.01 -0.41 -0.01 0.00 0.09 0.00 0.00 57.88 57.56 3ise h LEU 40 Cb 1.06 -0.28 -0.04 0.00 0.09 0.00 0.00 40.66 41.49 3ise h LEU 40 CO 0.10 1.20 0.53 1.23 0.09 0.00 0.00 178.44 181.59 3ise h GLY 41 N 0.85 1.31 1.67 0.83 0.00 -1.02 0.20 103.07 106.92 3ise h GLY 41 Ca 0.09 -0.56 -0.20 0.00 0.00 0.00 0.00 47.33 46.66 3ise h GLY 41 CO 0.08 0.54 -0.85 0.00 0.00 0.00 0.00 176.54 176.30 3ise h ALA 42 N 1.29 0.51 -0.09 3.60 0.00 -1.08 -1.86 119.26 121.62 3ise h ALA 42 Ca 0.32 -0.69 -0.17 0.00 0.00 0.00 0.00 54.91 54.38 3ise h ALA 42 Cb -0.03 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.69 3ise h ALA 42 CO -0.06 0.84 -0.65 1.25 0.00 0.00 0.00 179.25 180.64 3ise h HIS 43 N 0.18 0.48 -0.14 0.00 6.17 -0.93 -2.55 115.15 118.36 3ise h HIS 43 Ca -0.05 -0.19 -0.16 0.00 0.71 0.00 0.00 60.37 60.68 3ise h HIS 43 Cb 1.47 -0.08 -0.01 0.00 2.52 0.00 0.00 27.41 31.31 3ise h HIS 43 CO 0.04 0.91 -0.59 1.49 0.71 0.00 0.00 177.93 180.49 3ise h GLU 44 N 0.26 0.44 -0.99 5.26 4.57 -0.97 -2.13 114.58 121.02 3ise h GLU 44 Ca -0.01 -0.30 0.01 0.00 -1.18 0.00 0.00 59.36 57.88 3ise h GLU 44 Cb 1.19 0.04 -0.05 0.00 -0.16 0.00 0.00 28.75 29.77 3ise h GLU 44 CO 0.11 0.90 0.66 -0.92 -1.18 0.00 0.00 179.01 178.58 3ise h TYR 45 N 0.33 1.25 0.00 0.92 3.20 -1.24 -0.44 116.97 121.00 3ise h TYR 45 Ca -0.00 0.03 -0.14 0.00 3.14 0.00 0.00 58.73 61.76 3ise h TYR 45 Cb 1.12 -0.42 -0.02 0.00 1.54 0.00 0.00 36.73 38.95 3ise h TYR 45 CO 0.04 0.79 -0.67 0.45 -1.64 0.00 0.00 178.16 177.12 3ise h HIS 46 N 1.35 0.00 -0.59 -3.82 3.86 -1.01 -2.18 115.15 112.76 3ise h HIS 46 Ca 0.36 0.00 -0.09 0.00 -1.16 0.00 0.00 60.37 59.49 3ise h HIS 46 Cb -0.16 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 28.29 3ise h HIS 46 CO 0.00 0.67 0.04 0.93 0.86 0.00 0.00 177.93 180.43 3ise h GLU 47 N 0.00 1.02 -0.69 2.45 4.39 -0.94 -1.91 114.58 118.89 3ise h GLU 47 Ca -0.01 -0.31 -0.02 0.00 0.34 0.00 0.00 59.36 59.37 3ise h GLU 47 Cb 1.31 -0.10 -0.03 0.00 -0.10 0.00 0.00 28.75 29.82 3ise h GLU 47 CO 0.09 0.99 0.35 1.03 -1.16 0.00 0.00 179.01 180.31 3ise h SER 48 N 0.91 0.89 -0.54 1.42 0.87 -0.69 -2.47 113.55 113.94 3ise h SER 48 Ca 0.17 -0.12 -0.08 0.00 -1.23 0.00 0.00 61.79 60.53 3ise h SER 48 Cb 0.51 -0.23 -0.02 0.00 -0.44 0.00 0.00 62.40 62.22 3ise h SER 48 CO 0.02 0.76 0.03 0.40 -0.53 0.00 0.00 176.83 177.51 3ise h ILE 49 N 0.96 1.26 -0.18 2.23 1.08 -1.29 -1.81 117.51 119.75 3ise h ILE 49 Ca 0.24 -1.06 -0.03 0.00 -0.39 0.00 0.00 64.86 63.62 3ise h ILE 49 Cb 0.09 0.78 -0.01 0.00 -3.07 0.00 0.00 36.82 34.61 3ise h ILE 49 CO -0.03 0.39 -0.01 0.44 -0.69 0.00 0.00 178.15 178.25 3ise h ASP 50 N 0.90 0.24 0.63 1.72 3.32 -1.11 -1.60 116.42 120.53 3ise h ASP 50 Ca 0.17 -0.03 -0.24 0.00 0.02 0.00 0.00 57.03 56.95 3ise h ASP 50 Cb 0.48 -0.06 -0.00 0.00 0.22 0.00 0.00 39.33 39.97 3ise h ASP 50 CO 0.02 0.29 -1.08 -0.33 -1.72 0.00 0.00 179.24 176.43 3ise h GLU 51 N 0.26 0.24 -0.75 3.56 4.39 -1.19 -2.59 114.58 118.49 3ise h GLU 51 Ca 0.06 -0.34 0.07 0.00 0.34 0.00 0.00 59.36 59.50 3ise h GLU 51 Cb 0.19 0.12 -0.05 0.00 -0.10 0.00 0.00 28.75 28.91 3ise h GLU 51 CO 0.00 1.11 0.49 0.52 -1.16 0.00 0.00 179.01 179.97 3ise h MET 52 N 0.09 0.73 -0.08 2.33 2.86 -0.97 -1.45 114.93 118.46 3ise h MET 52 Ca -0.09 -0.04 -0.17 0.00 -2.06 0.00 0.00 59.70 57.33 3ise h MET 52 Cb 1.77 -0.17 -0.01 0.00 0.06 0.00 0.00 31.60 33.26 3ise h MET 52 CO 0.17 0.49 -0.70 0.87 1.06 0.00 0.00 176.91 178.80 3ise h LYS 53 N 0.76 0.36 -0.31 1.72 1.57 -1.01 -1.88 116.57 117.77 3ise h LYS 53 Ca 0.33 -0.28 -0.06 0.00 -1.87 0.00 0.00 60.65 58.77 3ise h LYS 53 Cb 0.30 0.06 -0.01 0.00 0.08 0.00 0.00 32.23 32.66 3ise h LYS 53 CO -0.11 0.92 -0.02 0.45 -0.57 0.00 0.00 179.45 180.11 3ise h HIS 54 N 0.25 0.62 -0.70 -1.35 3.86 -1.25 -1.46 115.15 115.11 3ise h HIS 54 Ca -0.02 -0.12 0.14 0.00 -1.16 0.00 0.00 60.37 59.21 3ise h HIS 54 Cb 1.26 -0.16 -0.10 0.00 1.06 0.00 0.00 27.41 29.48 3ise h HIS 54 CO 0.04 0.71 0.21 0.00 0.86 0.00 0.00 177.93 179.75 3ise h ALA 55 N 0.82 0.92 -0.06 2.45 0.00 -1.16 0.23 119.26 122.46 3ise h ALA 55 Ca 0.08 0.13 -0.01 0.00 0.00 0.00 0.00 54.91 55.12 3ise h ALA 55 Cb 0.48 0.15 -0.00 0.00 0.00 0.00 0.00 17.79 18.42 3ise h ALA 55 CO 0.02 -0.27 0.02 0.22 0.00 0.00 0.00 179.25 179.23 3ise h ASP 56 N 0.34 0.10 -0.42 0.00 3.58 -1.14 -0.49 116.42 118.38 3ise h ASP 56 Ca 0.38 -0.23 -0.01 0.00 0.42 0.00 0.00 57.03 57.59 3ise h ASP 56 Cb 0.60 -0.03 -0.02 0.00 1.72 0.00 0.00 39.33 41.60 3ise h ASP 56 CO -0.43 0.30 0.24 0.11 -2.88 0.00 0.00 179.24 176.58 3ise h LYS 57 N -0.11 0.61 -0.05 0.28 1.79 -0.35 -2.02 116.57 116.72 3ise h LYS 57 Ca 0.02 -0.06 -0.02 0.00 -2.18 0.00 0.00 60.65 58.41 3ise h LYS 57 Cb 0.25 -0.13 -0.00 0.00 -1.58 0.00 0.00 32.23 30.77 3ise h LYS 57 CO 0.00 0.46 -0.06 -0.07 -1.08 0.00 0.00 179.45 178.70 3ise h LEU 58 N 0.62 0.14 -0.96 2.94 3.38 -0.29 -2.75 115.31 118.40 3ise h LEU 58 Ca 0.16 -0.51 0.11 0.00 0.09 0.00 0.00 57.88 57.74 3ise h LEU 58 Cb 0.03 -0.04 -0.08 0.00 0.09 0.00 0.00 40.66 40.66 3ise h LEU 58 CO -0.03 0.62 0.59 0.40 0.09 0.00 0.00 178.44 180.11 3ise h ILE 59 N -0.33 0.91 -0.44 1.22 2.04 -0.90 -1.50 117.51 118.52 3ise h ILE 59 Ca 0.01 -0.32 -0.06 0.00 1.00 0.00 0.00 64.86 65.49 3ise h ILE 59 Cb 0.58 -0.11 -0.02 0.00 -0.74 0.00 0.00 36.82 36.54 3ise h ILE 59 CO 0.01 0.17 0.05 -0.33 0.00 0.00 0.00 178.15 178.06 3ise h GLU 60 N 0.94 0.74 -0.47 2.37 5.08 -1.37 -2.69 114.58 119.17 3ise h GLU 60 Ca 0.47 -0.21 -0.02 0.00 -1.00 0.00 0.00 59.36 58.60 3ise h GLU 60 Cb 0.46 -0.08 -0.02 0.00 0.50 0.00 0.00 28.75 29.61 3ise h GLU 60 CO -0.26 0.78 0.21 -0.09 -1.00 0.00 0.00 179.01 178.65 3ise h ARG 61 N 0.59 0.69 0.27 2.33 9.65 -1.17 -1.21 114.38 125.53 3ise h ARG 61 Ca 0.13 -0.11 0.00 0.00 -1.10 0.00 0.00 59.98 58.90 3ise h ARG 61 Cb 0.41 -0.12 -0.02 0.00 -1.39 0.00 0.00 29.97 28.86 3ise h ARG 61 CO 0.01 0.59 -0.25 0.82 2.80 0.00 0.00 179.97 183.95 3ise h ILE 62 N 0.62 0.47 -0.43 1.20 2.04 -1.26 -0.91 117.51 119.23 3ise h ILE 62 Ca 0.16 0.00 0.06 0.00 1.00 0.00 0.00 64.86 66.08 3ise h ILE 62 Cb 0.14 0.47 -0.02 0.00 -0.74 0.00 0.00 36.82 36.67 3ise h ILE 62 CO -0.02 0.00 0.29 -0.07 0.00 0.00 0.00 178.15 178.35 3ise h LEU 63 N -0.54 0.30 -0.75 1.44 4.07 -1.44 -0.40 115.31 117.99 3ise h LEU 63 Ca -0.01 0.00 -0.13 0.00 0.08 0.00 0.00 57.88 57.82 3ise h LEU 63 Cb 0.50 -0.06 -0.01 0.00 1.08 0.00 0.00 40.66 42.16 3ise h LEU 63 CO -0.04 0.20 -0.46 0.15 -1.08 0.00 0.00 178.44 177.21 3ise h PHE 64 N 0.34 0.47 -0.35 1.13 3.57 -0.67 -2.56 116.94 118.88 3ise h PHE 64 Ca 0.19 -0.14 0.00 0.00 3.53 0.00 0.00 57.97 61.55 3ise h PHE 64 Cb 0.31 -0.10 0.00 0.00 2.79 0.00 0.00 35.95 38.96 3ise h PHE 64 CO -0.00 0.78 0.00 1.28 -2.23 0.00 0.00 178.31 178.14 3ise n LEU 65 N -3.99 2.57 -1.27 0.59 4.77 -0.29 -4.89 117.00 114.49 3ise n LEU 65 Ca -0.02 -1.30 -0.12 0.00 -0.03 0.00 0.00 56.01 54.54 3ise n LEU 65 Cb 0.53 -0.39 -0.02 0.00 -2.33 0.00 0.00 43.42 41.21 3ise n LEU 65 CO 0.44 0.48 -0.15 -0.62 -1.33 0.00 0.00 177.39 176.22 3ise n GLU 66 N 0.50 -0.94 -2.80 3.23 1.02 -0.42 -3.85 120.64 117.38 3ise n GLU 66 Ca 0.13 0.70 -0.19 0.00 -0.02 0.00 0.00 57.16 57.78 3ise n GLU 66 Cb 0.48 -4.83 0.08 0.00 -0.02 0.00 0.00 31.44 27.15 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 -1.15 1.66 3.24 0.62 0.00 -0.68 -4.99 105.19 103.90 3ise n GLY 67 Ca -0.14 -2.18 -0.36 0.00 0.00 0.00 0.00 46.02 43.34 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 3.91 0.34 0.99 1.43 -1.26 -4.26 118.68 119.83 3ise s LEU 68 Ca 0.60 -1.06 -0.29 0.00 -1.03 0.00 0.00 54.13 52.35 3ise s LEU 68 Cb -0.04 -1.79 -0.11 0.00 0.03 0.00 0.00 46.19 44.28 3ise s LEU 68 CO 0.38 -0.25 1.44 -2.84 0.23 0.00 0.00 176.35 175.31 3ise s PRO 69 N 1.36 4.20 -0.46 1.29 0.02 -1.26 -4.99 135.00 135.17 3ise s PRO 69 Ca -0.02 2.43 -0.07 0.00 0.02 0.00 0.00 61.00 63.36 3ise s PRO 69 Cb -0.19 -3.02 0.12 0.00 0.02 0.00 0.00 34.50 31.43 3ise s PRO 69 CO 0.00 -0.43 0.31 1.21 -0.33 0.00 0.00 177.00 177.76 3ise s ASN 70 N -0.11 5.57 -0.11 2.53 3.84 -1.26 -4.88 114.94 120.51 3ise s ASN 70 Ca 0.54 -1.97 0.16 0.00 0.21 0.00 0.00 52.86 51.80 3ise s ASN 70 Cb -0.44 -1.95 0.62 0.00 -0.55 0.00 0.00 41.25 38.93 3ise s ASN 70 CO 0.56 -0.65 1.54 0.18 -2.79 0.00 0.00 177.10 175.94 3ise n LEU 71 N 4.79 4.36 -0.03 3.21 4.32 -1.26 -4.62 117.00 127.77 3ise n LEU 71 Ca -0.06 -2.52 -0.22 0.00 -0.02 0.00 0.00 56.01 53.20 3ise n LEU 71 Cb 0.41 -0.52 -0.13 0.00 -1.62 0.00 0.00 43.42 41.56 3ise n LEU 71 CO 0.40 0.76 -0.62 -0.61 -1.22 0.00 0.00 177.39 176.10 3ise h GLN 72 N 3.29 0.18 -5.92 3.23 5.75 -2.03 -3.45 115.11 116.16 3ise h GLN 72 Ca 0.00 -0.30 -0.62 0.00 -0.15 0.00 0.00 58.65 57.58 3ise h GLN 72 Cb 1.37 0.11 -0.12 0.00 1.07 0.00 0.00 27.48 29.91 3ise h GLN 72 CO 0.21 1.14 0.47 -0.51 -2.65 0.00 0.00 178.83 177.49 3ise s ASP 73 N -6.98 6.43 -0.28 -0.69 1.01 -1.26 -5.01 116.67 109.88 3ise s ASP 73 Ca -0.24 -0.07 -0.11 0.00 0.71 0.00 0.00 52.55 52.84 3ise s ASP 73 Cb 0.06 -2.42 -0.04 0.00 1.01 0.00 0.00 42.92 41.53 3ise s ASP 73 CO 0.71 -1.01 0.18 -0.22 0.21 0.00 0.00 175.17 175.04 3ise s LEU 74 N 3.55 4.00 0.00 1.23 2.96 -1.26 -4.92 118.68 124.24 3ise s LEU 74 Ca 0.32 -0.08 0.00 0.00 -0.22 0.00 0.00 54.13 54.15 3ise s LEU 74 Cb -0.11 -2.10 0.00 0.00 0.50 0.00 0.00 46.19 44.48 3ise s LEU 74 CO 0.23 -0.07 0.00 0.61 -1.32 0.00 0.00 176.35 175.81 3ise n GLY 75 N 5.05 -2.85 3.69 7.98 0.00 -1.26 -4.98 105.19 112.81 3ise n GLY 75 Ca -0.14 -1.34 -0.39 0.00 0.00 0.00 0.00 46.02 44.14 3ise n GLY 75 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3ise s LYS 76 N -1.83 4.30 0.03 1.61 2.47 -1.26 -4.93 119.74 120.13 3ise s LYS 76 Ca 0.00 0.66 -0.30 0.00 -1.56 0.00 0.00 55.97 54.77 3ise s LYS 76 Cb 0.00 -3.51 -0.04 0.00 -1.46 0.00 0.00 37.83 32.82 3ise s LYS 76 CO 0.00 -0.07 1.09 -0.51 0.16 0.00 0.00 175.35 176.02 3ise s LEU 77 N 1.32 4.37 -0.99 5.43 1.02 -1.26 -5.01 118.68 123.57 3ise s LEU 77 Ca 0.31 1.84 -0.12 0.00 0.02 0.00 0.00 54.13 56.17 3ise s LEU 77 Cb -0.16 -3.57 0.24 0.00 0.02 0.00 0.00 46.19 42.71 3ise s LEU 77 CO 0.12 -0.37 0.98 -0.76 0.02 0.00 0.00 176.35 176.35 3ise s LEU 78 N 1.04 6.38 -0.07 1.79 1.43 -1.26 -5.02 118.68 122.96 3ise s LEU 78 Ca 0.55 -3.08 -0.21 0.00 -1.03 0.00 0.00 54.13 50.37 3ise s LEU 78 Cb -0.25 -2.23 -0.04 0.00 0.03 0.00 0.00 46.19 43.69 3ise s LEU 78 CO 0.29 -0.48 0.59 -0.63 0.23 0.00 0.00 176.35 176.34 3ise s ILE 79 N -0.25 5.06 0.54 -0.59 -1.09 -1.26 -4.70 121.20 118.91 3ise s ILE 79 Ca 0.26 1.21 0.07 0.00 -2.23 0.00 0.00 60.65 59.96 3ise s ILE 79 Cb -0.09 -3.93 0.06 0.00 -1.58 0.00 0.00 42.46 36.92 3ise s ILE 79 CO -0.08 0.32 0.74 -0.83 -1.23 0.00 0.00 174.94 173.86 3ise s GLY 80 N 0.46 1.82 0.00 6.18 0.00 -1.26 -4.98 107.32 109.54 3ise s GLY 80 Ca 0.32 -1.86 0.01 0.00 0.00 0.00 0.00 44.72 43.19 3ise s GLY 80 CO 0.15 -1.50 0.25 -1.84 0.00 0.00 0.00 173.10 170.16 3ise n GLU 81 N -2.18 3.67 -4.07 2.90 0.28 -1.26 -4.81 120.64 115.17 3ise n GLU 81 Ca 0.12 -0.23 -0.09 0.00 -0.16 0.00 0.00 57.16 56.80 3ise n GLU 81 Cb 0.60 -0.74 -0.09 0.00 1.43 0.00 0.00 31.44 32.64 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 -0.73 0.25 0.21 -1.84 2.20 -1.26 -5.06 114.94 108.71 3ise s ASN 82 Ca 0.01 -1.04 -0.12 0.00 -0.94 0.00 0.00 52.86 50.77 3ise s ASN 82 Cb 0.01 0.32 0.26 0.00 -2.00 0.00 0.00 41.25 39.84 3ise s ASN 82 CO 0.04 -0.75 1.65 0.74 -2.94 0.00 0.00 177.10 175.84 3ise h THR 83 N 2.81 0.48 -0.40 0.54 2.02 -1.99 -0.57 112.91 115.80 3ise h THR 83 Ca -0.34 -0.03 0.04 0.00 0.77 0.00 0.00 66.41 66.86 3ise h THR 83 Cb 1.20 0.39 -0.04 0.00 -1.74 0.00 0.00 68.15 67.96 3ise h THR 83 CO 0.57 0.01 0.17 -0.61 0.37 0.00 0.00 175.52 176.03 3ise h GLN 84 N 0.08 0.34 -0.44 6.66 4.15 -1.99 -1.14 115.11 122.77 3ise h GLN 84 Ca 0.30 -0.02 -0.10 0.00 0.77 0.00 0.00 58.65 59.60 3ise h GLN 84 Cb 0.48 -0.08 -0.02 0.00 0.21 0.00 0.00 27.48 28.08 3ise h GLN 84 CO -0.54 0.22 -0.14 0.93 -1.93 0.00 0.00 178.83 177.38 3ise h GLU 85 N 0.35 0.81 -0.20 1.69 5.08 -1.69 -1.34 114.58 119.28 3ise h GLU 85 Ca 0.18 -0.29 -0.02 0.00 -1.00 0.00 0.00 59.36 58.23 3ise h GLU 85 Cb 0.13 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.32 3ise h GLU 85 CO -0.16 0.90 0.03 0.52 -1.00 0.00 0.00 179.01 179.30 3ise h MET 86 N 0.73 0.33 -0.73 2.33 2.86 -0.90 0.20 114.93 119.74 3ise h MET 86 Ca 0.12 -0.09 -0.00 0.00 -2.06 0.00 0.00 59.70 57.67 3ise h MET 86 Cb 0.64 -0.04 -0.04 0.00 0.06 0.00 0.00 31.60 32.22 3ise h MET 86 CO 0.04 0.49 0.45 -0.07 1.06 0.00 0.00 176.91 178.88 3ise h LEU 87 N 0.12 0.86 -0.95 1.22 3.38 -1.15 -1.36 115.31 117.43 3ise h LEU 87 Ca 0.06 -0.05 -0.08 0.00 0.09 0.00 0.00 57.88 57.90 3ise h LEU 87 Cb 0.32 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 40.84 3ise h LEU 87 CO 0.00 0.66 -0.06 -0.61 0.09 0.00 0.00 178.44 178.52 3ise h GLN 88 N 0.99 0.70 -0.63 1.13 5.75 -0.76 -1.58 115.11 120.70 3ise h GLN 88 Ca 0.26 -0.20 -0.05 0.00 -0.15 0.00 0.00 58.65 58.51 3ise h GLN 88 Cb -0.06 -0.07 -0.03 0.00 1.07 0.00 0.00 27.48 28.39 3ise h GLN 88 CO -0.05 0.75 0.19 0.00 -2.65 0.00 0.00 178.83 177.07 3ise h ASP 90 N 0.91 1.06 -0.18 0.00 5.19 -0.95 -1.85 116.42 120.61 3ise h ASP 90 Ca 0.20 -0.11 -0.02 0.00 -0.62 0.00 0.00 57.03 56.48 3ise h ASP 90 Cb 0.31 -0.27 -0.01 0.00 0.18 0.00 0.00 39.33 39.54 3ise h ASP 90 CO -0.00 0.87 0.02 0.25 -3.12 0.00 0.00 179.24 177.25 3ise h LEU 91 N 1.17 0.30 -0.70 1.55 5.85 -0.92 -1.17 115.31 121.38 3ise h LEU 91 Ca 0.29 -0.28 0.07 0.00 0.84 0.00 0.00 57.88 58.80 3ise h LEU 91 Cb 0.06 -0.08 -0.06 0.00 0.37 0.00 0.00 40.66 40.95 3ise h LEU 91 CO -0.04 0.50 0.38 0.78 -0.34 0.00 0.00 178.44 179.72 3ise h ASN 92 N 0.08 0.55 -0.40 1.25 2.35 -1.24 -0.68 115.58 117.49 3ise h ASN 92 Ca 0.05 0.04 -0.02 0.00 -0.55 0.00 0.00 56.30 55.82 3ise h ASN 92 Cb 0.34 -0.07 -0.02 0.00 0.05 0.00 0.00 38.32 38.62 3ise h ASN 92 CO 0.01 0.34 0.19 0.25 -1.65 0.00 0.00 177.43 176.57 3ise h LEU 93 N 0.68 0.56 0.00 1.61 5.85 -1.06 -2.26 115.31 120.69 3ise h LEU 93 Ca 0.32 -0.06 -0.18 0.00 0.84 0.00 0.00 57.88 58.80 3ise h LEU 93 Cb 0.24 -0.14 -0.03 0.00 0.37 0.00 0.00 40.66 41.10 3ise h LEU 93 CO -0.21 0.51 -0.88 -0.33 -0.34 0.00 0.00 178.44 177.19 3ise h GLU 94 N 0.63 0.00 -0.27 1.25 4.39 -0.08 -0.82 114.58 119.68 3ise h GLU 94 Ca 0.16 0.00 -0.15 0.00 0.34 0.00 0.00 59.36 59.70 3ise h GLU 94 Cb 0.11 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 28.76 3ise h GLU 94 CO -0.02 0.84 -0.42 -0.07 -1.16 0.00 0.00 179.01 178.18 3ise h LEU 95 N 0.00 0.85 -0.56 1.33 3.38 -0.95 -0.21 115.31 119.13 3ise h LEU 95 Ca -0.02 -0.52 -0.02 0.00 0.09 0.00 0.00 57.88 57.41 3ise h LEU 95 Cb 1.66 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 42.15 3ise h LEU 95 CO 0.11 1.20 0.26 0.50 0.09 0.00 0.00 178.44 180.59 3ise h LYS 96 N 0.52 0.82 -0.77 1.13 1.63 -1.43 -2.12 116.57 116.35 3ise h LYS 96 Ca 0.02 -0.13 -0.01 0.00 -0.85 0.00 0.00 60.65 59.68 3ise h LYS 96 Cb 1.02 -0.14 -0.04 0.00 -0.60 0.00 0.00 32.23 32.47 3ise h LYS 96 CO 0.10 0.68 0.44 0.00 -3.45 0.00 0.00 179.45 177.22 3ise h ALA 97 N 1.10 0.99 0.00 5.00 0.00 -1.02 -1.80 119.26 123.53 3ise h ALA 97 Ca 0.19 -0.11 -0.04 0.00 0.00 0.00 0.00 54.91 54.96 3ise h ALA 97 Cb 0.14 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.62 3ise h ALA 97 CO -0.02 0.49 -0.17 1.15 0.00 0.00 0.00 179.25 180.69 3ise h THR 98 N 1.07 0.61 0.17 0.00 2.02 -0.84 -2.51 112.91 113.42 3ise h THR 98 Ca 0.27 -0.78 -0.27 0.00 0.77 0.00 0.00 66.41 66.41 3ise h THR 98 Cb 0.01 1.50 0.02 0.00 -1.74 0.00 0.00 68.15 67.94 3ise h THR 98 CO -0.05 0.17 -1.29 0.50 0.37 0.00 0.00 175.52 175.23 3ise h LYS 99 N 0.00 0.36 -0.84 6.66 3.64 -0.65 -2.76 116.57 122.97 3ise h LYS 99 Ca -0.00 -0.61 -0.03 0.00 -1.27 0.00 0.00 60.65 58.74 3ise h LYS 99 Cb 0.49 0.23 -0.04 0.00 -0.41 0.00 0.00 32.23 32.50 3ise h LYS 99 CO 0.02 1.29 0.41 -0.44 -2.27 0.00 0.00 179.45 178.46 3ise h ASP 100 N -0.16 1.09 -0.00 4.20 3.32 -1.37 -1.71 116.42 121.79 3ise h ASP 100 Ca -0.25 -0.13 0.03 0.00 0.02 0.00 0.00 57.03 56.70 3ise h ASP 100 Cb 1.87 -0.28 -0.05 0.00 0.22 0.00 0.00 39.33 41.09 3ise h ASP 100 CO 0.16 0.92 -0.26 -0.07 -1.72 0.00 0.00 179.24 178.26 3ise h LEU 101 N 1.19 -0.79 -0.24 1.55 4.07 -1.52 0.18 115.31 119.75 3ise h LEU 101 Ca 0.29 0.11 0.05 0.00 0.08 0.00 0.00 57.88 58.40 3ise h LEU 101 Cb 0.11 0.32 -0.04 0.00 1.08 0.00 0.00 40.66 42.13 3ise h LEU 101 CO -0.04 -0.33 -0.03 0.03 -1.08 0.00 0.00 178.44 176.99 3ise h ARG 102 N -0.40 0.03 -0.43 1.13 3.08 -1.24 -1.61 114.38 114.94 3ise h ARG 102 Ca 0.06 -0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.11 3ise h ARG 102 Cb 0.49 -0.01 -0.02 0.00 0.08 0.00 0.00 29.97 30.51 3ise h ARG 102 CO -0.24 0.02 0.26 0.93 -1.07 0.00 0.00 179.97 179.88 3ise h GLU 103 N 0.04 0.57 0.00 0.04 5.08 -1.06 -1.86 114.58 117.39 3ise h GLU 103 Ca 0.12 -0.04 -0.08 0.00 -1.00 0.00 0.00 59.36 58.35 3ise h GLU 103 Cb 0.17 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 29.28 3ise h GLU 103 CO -0.22 0.40 -0.37 0.00 -1.00 0.00 0.00 179.01 177.81 3ise h ALA 104 N 1.70 1.07 0.20 3.43 0.00 0.20 -2.97 119.26 122.90 3ise h ALA 104 Ca 0.16 -0.34 -0.29 0.00 0.00 0.00 0.00 54.91 54.43 3ise h ALA 104 Cb -0.02 -0.06 0.03 0.00 0.00 0.00 0.00 17.79 17.73 3ise h ALA 104 CO -0.03 0.47 -1.35 0.82 0.00 0.00 0.00 179.25 179.16 3ise h ILE 105 N 0.00 1.26 -0.56 0.00 2.04 -0.54 -2.51 117.51 117.19 3ise h ILE 105 Ca -0.00 -2.60 0.11 0.00 1.00 0.00 0.00 64.86 63.38 3ise h ILE 105 Cb 0.83 3.01 -0.10 0.00 -0.74 0.00 0.00 36.82 39.82 3ise h ILE 105 CO 0.05 0.78 -0.08 0.58 0.00 0.00 0.00 178.15 179.48 3ise h VAL 106 N -0.04 0.48 -0.21 1.67 2.07 -1.43 -1.52 116.25 117.26 3ise h VAL 106 Ca -0.25 -0.01 -0.02 0.00 0.82 0.00 0.00 66.70 67.24 3ise h VAL 106 Cb 1.98 0.43 -0.01 0.00 -1.52 0.00 0.00 31.29 32.17 3ise h VAL 106 CO 0.21 0.01 0.06 -0.74 0.02 0.00 0.00 177.57 177.12 3ise h HIS 107 N 0.04 0.34 -0.79 1.57 -0.00 -1.48 -1.71 115.15 113.12 3ise h HIS 107 Ca 0.28 -0.04 0.16 0.00 -0.00 0.00 0.00 60.37 60.77 3ise h HIS 107 Cb 0.44 -0.10 -0.10 0.00 -0.00 0.00 0.00 27.41 27.65 3ise h HIS 107 CO -0.42 0.42 0.32 0.00 -0.00 0.00 0.00 177.93 178.26 3ise h GLU 109 N 0.44 0.79 -0.80 0.00 4.57 -1.12 0.31 114.58 118.77 3ise h GLU 109 Ca 0.45 -0.20 -0.00 0.00 -1.18 0.00 0.00 59.36 58.43 3ise h GLU 109 Cb 0.72 -0.10 -0.04 0.00 -0.16 0.00 0.00 28.75 29.18 3ise h GLU 109 CO -0.44 0.78 0.50 0.37 -1.18 0.00 0.00 179.01 179.04 3ise h GLN 110 N 0.66 1.07 -0.56 1.92 4.15 -0.26 -2.24 115.11 119.85 3ise h GLN 110 Ca 0.15 -0.09 0.00 0.00 0.77 0.00 0.00 58.65 59.48 3ise h GLN 110 Cb 0.36 -0.23 0.00 0.00 0.21 0.00 0.00 27.48 27.82 3ise h GLN 110 CO 0.01 0.74 0.00 1.33 -1.93 0.00 0.00 178.83 178.98 3ise n VAL 111 N -4.49 0.87 -2.49 2.39 0.24 -0.56 -4.95 118.33 109.33 3ise n VAL 111 Ca 0.08 -0.76 -0.18 0.00 -2.04 0.00 0.00 64.34 61.44 3ise n VAL 111 Cb 0.04 0.29 0.00 0.00 -1.47 0.00 0.00 33.84 32.71 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 1.03 -1.07 -2.86 6.34 8.25 -0.43 -4.95 115.22 121.53 3ise n HIS 112 Ca 0.18 0.12 -0.43 0.00 -0.26 0.00 0.00 57.72 57.33 3ise n HIS 112 Cb 0.51 -3.67 0.00 0.00 1.12 0.00 0.00 29.99 27.95 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 -1.54 5.63 0.21 0.41 -0.08 0.97 -4.82 116.55 117.33 3ise n ASP 113 Ca -0.18 -3.17 0.07 0.00 -1.51 0.00 0.00 54.79 49.99 3ise n ASP 113 Cb 0.65 -1.41 0.48 0.00 2.34 0.00 0.00 41.12 43.17 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 6.07 0.00 0.14 -0.67 0.05 -1.93 -2.17 116.97 118.46 3ise h TYR 114 Ca 0.28 0.00 -0.31 0.00 0.05 0.00 0.00 58.73 58.75 3ise h TYR 114 Cb 0.72 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.46 3ise h TYR 114 CO 1.05 0.28 -1.51 0.28 -1.05 0.00 0.00 178.16 177.21 3ise h VAL 115 N 0.00 1.19 -0.74 -2.88 2.07 -1.96 -1.87 116.25 112.07 3ise h VAL 115 Ca -0.00 -2.80 -0.03 0.00 0.82 0.00 0.00 66.70 64.69 3ise h VAL 115 Cb 0.59 2.81 -0.03 0.00 -1.52 0.00 0.00 31.29 33.14 3ise h VAL 115 CO 0.04 0.83 0.33 0.28 0.02 0.00 0.00 177.57 179.07 3ise h SER 116 N 0.08 0.98 -0.66 0.57 0.02 -1.95 -1.54 113.55 111.05 3ise h SER 116 Ca -0.24 -0.15 0.06 0.00 -0.84 0.00 0.00 61.79 60.62 3ise h SER 116 Cb 2.03 -0.25 -0.05 0.00 0.14 0.00 0.00 62.40 64.27 3ise h SER 116 CO 0.18 0.86 0.37 -0.09 -1.14 0.00 0.00 176.83 177.01 3ise h ARG 117 N 1.04 0.66 -0.23 3.45 2.43 -1.37 -2.03 114.38 118.33 3ise h ARG 117 Ca 0.25 -0.04 -0.03 0.00 -0.81 0.00 0.00 59.98 59.35 3ise h ARG 117 Cb 0.15 -0.15 -0.01 0.00 -0.42 0.00 0.00 29.97 29.55 3ise h ARG 117 CO -0.03 0.44 0.05 0.22 -1.51 0.00 0.00 179.97 179.14 3ise h ASP 118 N 0.68 0.37 -0.61 -3.80 3.58 -1.03 0.11 116.42 115.72 3ise h ASP 118 Ca 0.29 -0.25 0.13 0.00 0.42 0.00 0.00 57.03 57.62 3ise h ASP 118 Cb 0.17 -0.10 -0.10 0.00 1.72 0.00 0.00 39.33 41.02 3ise h ASP 118 CO -0.18 0.52 0.02 0.25 -2.88 0.00 0.00 179.24 176.97 3ise h LEU 119 N 0.20 -0.23 -0.15 2.28 6.46 -1.12 -1.25 115.31 121.48 3ise h LEU 119 Ca 0.07 0.15 -0.17 0.00 -0.12 0.00 0.00 57.88 57.81 3ise h LEU 119 Cb 0.30 0.25 0.01 0.00 -0.73 0.00 0.00 40.66 40.49 3ise h LEU 119 CO 0.00 -0.10 -0.58 -0.07 -0.62 0.00 0.00 178.44 177.08 3ise h LEU 120 N 0.13 0.77 -1.38 2.25 3.38 -1.00 -2.37 115.31 117.09 3ise h LEU 120 Ca 0.32 -0.61 0.00 0.00 0.09 0.00 0.00 57.88 57.68 3ise h LEU 120 Cb 0.51 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 41.01 3ise h LEU 120 CO -0.51 1.26 0.39 0.50 0.09 0.00 0.00 178.44 180.17 3ise h LYS 121 N 0.34 0.81 -0.45 1.13 3.64 -0.57 0.22 116.57 121.68 3ise h LYS 121 Ca -0.03 -0.05 -0.04 0.00 -1.27 0.00 0.00 60.65 59.25 3ise h LYS 121 Cb 1.21 -0.18 -0.02 0.00 -0.41 0.00 0.00 32.23 32.83 3ise h LYS 121 CO 0.12 0.54 0.12 -0.44 -2.27 0.00 0.00 179.45 177.52 3ise h ASP 122 N 0.83 0.69 -0.65 4.20 3.32 -1.06 -1.88 116.42 121.86 3ise h ASP 122 Ca 0.22 -0.23 -0.05 0.00 0.02 0.00 0.00 57.03 57.00 3ise h ASP 122 Cb -0.08 -0.18 -0.03 0.00 0.22 0.00 0.00 39.33 39.26 3ise h ASP 122 CO -0.05 0.73 0.23 0.40 -1.72 0.00 0.00 179.24 178.84 3ise h ILE 123 N 0.60 1.24 0.11 0.35 2.04 -0.91 -2.83 117.51 118.11 3ise h ILE 123 Ca 0.14 -0.81 -0.01 0.00 1.00 0.00 0.00 64.86 65.19 3ise h ILE 123 Cb 0.31 0.47 0.00 0.00 -0.74 0.00 0.00 36.82 36.87 3ise h ILE 123 CO 0.00 0.32 -0.05 0.25 0.00 0.00 0.00 178.15 178.67 3ise h LEU 124 N 0.99 -0.12 -1.14 1.44 5.85 -0.44 -0.07 115.31 121.82 3ise h LEU 124 Ca 0.22 -0.00 0.08 0.00 0.84 0.00 0.00 57.88 59.02 3ise h LEU 124 Cb 0.24 0.03 -0.06 0.00 0.37 0.00 0.00 40.66 41.24 3ise h LEU 124 CO -0.01 -0.08 0.59 -0.08 -0.34 0.00 0.00 178.44 178.52 3ise h GLU 125 N -0.15 0.96 0.00 1.25 4.81 -1.28 -1.17 114.58 119.00 3ise h GLU 125 Ca -0.01 -0.06 -0.13 0.00 -0.13 0.00 0.00 59.36 59.02 3ise h GLU 125 Cb 0.12 -0.22 -0.02 0.00 0.63 0.00 0.00 28.75 29.26 3ise h GLU 125 CO 0.02 0.64 -0.64 1.03 -0.73 0.00 0.00 179.01 179.33 3ise h SER 126 N 0.99 0.00 0.15 1.04 0.87 -1.06 -0.99 113.55 114.55 3ise h SER 126 Ca 0.41 0.00 -0.15 0.00 -1.23 0.00 0.00 61.79 60.83 3ise h SER 126 Cb 0.30 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.25 3ise h SER 126 CO -0.17 0.64 -0.54 -0.33 -0.53 0.00 0.00 176.83 175.90 3ise h GLU 127 N 0.00 0.42 -0.35 2.24 4.39 -0.21 -2.09 114.58 118.98 3ise h GLU 127 Ca -0.01 -0.26 -0.06 0.00 0.34 0.00 0.00 59.36 59.38 3ise h GLU 127 Cb 1.15 0.03 -0.01 0.00 -0.10 0.00 0.00 28.75 29.82 3ise h GLU 127 CO 0.08 0.85 -0.02 0.93 -1.16 0.00 0.00 179.01 179.70 3ise h GLU 128 N 0.32 0.64 -0.86 2.33 5.08 -0.74 0.96 114.58 122.31 3ise h GLU 128 Ca 0.01 -0.21 0.15 0.00 -1.00 0.00 0.00 59.36 58.31 3ise h GLU 128 Cb 1.05 -0.05 -0.10 0.00 0.50 0.00 0.00 28.75 30.15 3ise h GLU 128 CO 0.09 0.76 0.44 0.93 -1.00 0.00 0.00 179.01 180.23 3ise h GLU 129 N 0.44 0.59 0.00 2.33 5.08 -1.16 -1.25 114.58 120.61 3ise h GLU 129 Ca 0.10 -0.04 -0.12 0.00 -1.00 0.00 0.00 59.36 58.30 3ise h GLU 129 Cb 0.48 -0.13 -0.02 0.00 0.50 0.00 0.00 28.75 29.58 3ise h GLU 129 CO 0.02 0.39 -0.59 1.25 -1.00 0.00 0.00 179.01 179.08 3ise h HIS 130 N 0.61 0.00 -0.18 4.33 2.76 -0.58 -2.41 115.15 119.67 3ise h HIS 130 Ca 0.48 0.00 -0.07 0.00 -2.20 0.00 0.00 60.37 58.57 3ise h HIS 130 Cb 0.70 0.00 -0.01 0.00 1.55 0.00 0.00 27.41 29.64 3ise h HIS 130 CO -0.09 0.59 -0.21 0.82 -1.30 0.00 0.00 177.93 177.74 3ise h ILE 131 N 0.00 1.23 0.16 6.26 2.04 0.22 -2.55 117.51 124.87 3ise h ILE 131 Ca -0.01 -1.06 -0.01 0.00 1.00 0.00 0.00 64.86 64.78 3ise h ILE 131 Cb 1.11 1.32 0.00 0.00 -0.74 0.00 0.00 36.82 38.51 3ise h ILE 131 CO 0.08 0.33 -0.08 -0.78 0.00 0.00 0.00 178.15 177.70 3ise h ASP 132 N 0.29 -0.19 -0.38 1.72 3.58 -0.80 -0.32 116.42 120.33 3ise h ASP 132 Ca 0.05 -0.24 0.07 0.00 0.42 0.00 0.00 57.03 57.33 3ise h ASP 132 Cb 0.53 0.05 -0.09 0.00 1.72 0.00 0.00 39.33 41.54 3ise h ASP 132 CO 0.04 0.15 -0.39 0.22 -2.88 0.00 0.00 179.24 176.38 3ise h TYR 133 N -0.55 -1.11 -0.06 0.28 3.20 -1.47 0.56 116.97 117.82 3ise h TYR 133 Ca -0.02 0.06 0.04 0.00 3.14 0.00 0.00 58.73 61.95 3ise h TYR 133 Cb 0.42 0.54 -0.05 0.00 1.54 0.00 0.00 36.73 39.18 3ise h TYR 133 CO 0.03 -0.42 -0.23 -0.07 -1.64 0.00 0.00 178.16 175.83 3ise h LEU 134 N -0.31 -0.68 -0.47 2.82 4.07 -1.35 -0.12 115.31 119.27 3ise h LEU 134 Ca 0.15 0.10 -0.00 0.00 0.08 0.00 0.00 57.88 58.21 3ise h LEU 134 Cb 0.57 0.29 -0.02 0.00 1.08 0.00 0.00 40.66 42.58 3ise h LEU 134 CO -0.55 -0.29 0.28 -0.33 -1.08 0.00 0.00 178.44 176.48 3ise h GLU 135 N -0.32 0.63 -0.42 1.13 5.08 -0.87 -2.19 114.58 117.62 3ise h GLU 135 Ca 0.08 -0.06 0.08 0.00 -1.00 0.00 0.00 59.36 58.46 3ise h GLU 135 Cb 0.44 -0.13 -0.07 0.00 0.50 0.00 0.00 28.75 29.49 3ise h GLU 135 CO -0.25 0.46 0.02 1.15 -1.00 0.00 0.00 179.01 179.39 3ise h THR 136 N 0.62 0.70 -0.61 1.13 2.02 -0.40 0.35 112.91 116.72 3ise h THR 136 Ca 0.17 -0.04 -0.05 0.00 0.77 0.00 0.00 66.41 67.25 3ise h THR 136 Cb -0.01 0.56 -0.03 0.00 -1.74 0.00 0.00 68.15 66.94 3ise h THR 136 CO -0.03 0.02 0.18 1.56 0.37 0.00 0.00 175.52 177.62 3ise h GLN 137 N 0.13 0.96 -0.51 6.66 1.08 -0.73 0.59 115.11 123.29 3ise h GLN 137 Ca 0.21 -0.21 0.00 0.00 -1.45 0.00 0.00 58.65 57.19 3ise h GLN 137 Cb 0.29 -0.14 -0.02 0.00 -0.05 0.00 0.00 27.48 27.56 3ise h GLN 137 CO -0.33 0.86 0.32 -0.07 -0.95 0.00 0.00 178.83 178.67 3ise h LEU 138 N 0.88 0.60 -1.35 1.46 4.07 -0.99 -2.54 115.31 117.44 3ise h LEU 138 Ca 0.20 -0.04 -0.04 0.00 0.08 0.00 0.00 57.88 58.08 3ise h LEU 138 Cb 0.31 -0.15 -0.01 0.00 1.08 0.00 0.00 40.66 41.88 3ise h LEU 138 CO -0.00 0.46 -0.04 1.23 -1.08 0.00 0.00 178.44 179.01 3ise h GLY 139 N 0.69 0.41 2.00 0.83 0.00 0.76 -2.76 103.07 105.00 3ise h GLY 139 Ca 0.19 -0.24 -0.04 0.00 0.00 0.00 0.00 47.33 47.23 3ise h GLY 139 CO -0.04 0.22 -0.21 1.41 0.00 0.00 0.00 176.54 177.92 3ise h LEU 140 N 0.37 0.00 -0.14 3.11 3.38 0.48 -2.38 115.31 120.13 3ise h LEU 140 Ca 0.08 0.00 -0.23 0.00 0.09 0.00 0.00 57.88 57.82 3ise h LEU 140 Cb 0.31 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.07 3ise h LEU 140 CO 0.01 0.21 -0.95 0.40 0.09 0.00 0.00 178.44 178.21 3ise h ILE 141 N 0.00 1.36 -0.57 1.22 2.04 -1.16 -0.40 117.51 119.99 3ise h ILE 141 Ca -0.00 -2.34 -0.09 0.00 1.00 0.00 0.00 64.86 63.43 3ise h ILE 141 Cb 0.80 2.36 -0.02 0.00 -0.74 0.00 0.00 36.82 39.21 3ise h ILE 141 CO 0.03 0.71 -0.01 1.56 0.00 0.00 0.00 178.15 180.44 3ise h GLN 142 N 0.30 1.00 -0.06 2.37 1.08 -1.46 0.19 115.11 118.53 3ise h GLN 142 Ca -0.09 -0.31 -0.14 0.00 -1.45 0.00 0.00 58.65 56.66 3ise h GLN 142 Cb 1.58 -0.10 0.01 0.00 -0.05 0.00 0.00 27.48 28.93 3ise h GLN 142 CO 0.17 0.99 -0.53 0.87 -0.95 0.00 0.00 178.83 179.38 3ise h LYS 143 N 0.92 0.46 -0.06 1.46 1.57 -1.32 -3.37 116.57 116.23 3ise h LYS 143 Ca 0.16 -0.42 0.00 0.00 -1.87 0.00 0.00 60.65 58.53 3ise h LYS 143 Cb 0.54 0.10 0.00 0.00 0.08 0.00 0.00 32.23 32.96 3ise h LYS 143 CO 0.03 1.06 0.00 1.33 -0.57 0.00 0.00 179.45 181.30 3ise n VAL 144 N -4.24 0.08 0.00 0.50 0.24 -0.17 -5.10 118.33 109.64 3ise n VAL 144 Ca -0.09 -0.54 0.00 0.00 -2.04 0.00 0.00 64.34 61.67 3ise n VAL 144 Cb 0.62 1.27 0.00 0.00 -1.47 0.00 0.00 33.84 34.27 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 0.94 -1.61 0.29 7.63 0.00 0.65 -4.32 105.19 108.77 3ise n GLY 145 Ca 0.10 -1.35 -0.13 0.00 0.00 0.00 0.00 46.02 44.65 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 -0.73 -1.17 0.99 5.85 -1.93 -1.29 115.31 117.03 3ise h LEU 146 Ca 0.00 0.08 0.01 0.00 0.84 0.00 0.00 57.88 58.81 3ise h LEU 146 Cb 0.00 0.27 -0.04 0.00 0.37 0.00 0.00 40.66 41.26 3ise h LEU 146 CO 0.00 -0.35 0.55 -0.33 -0.34 0.00 0.00 178.44 177.97 3ise h GLU 147 N -0.48 1.11 -0.20 1.25 5.08 -1.94 0.12 114.58 119.52 3ise h GLU 147 Ca 0.02 -0.07 -0.07 0.00 -1.00 0.00 0.00 59.36 58.24 3ise h GLU 147 Cb 0.50 -0.25 -0.00 0.00 0.50 0.00 0.00 28.75 29.49 3ise h GLU 147 CO -0.14 0.74 -0.16 -0.91 -1.00 0.00 0.00 179.01 177.54 3ise h ASN 148 N 1.14 0.49 -0.11 1.42 2.35 -1.73 -0.55 115.58 118.60 3ise h ASN 148 Ca 0.31 -0.46 0.02 0.00 -0.55 0.00 0.00 56.30 55.62 3ise h ASN 148 Cb -0.13 -0.14 -0.02 0.00 0.05 0.00 0.00 38.32 38.08 3ise h ASN 148 CO -0.07 0.84 -0.04 0.22 -1.65 0.00 0.00 177.43 176.74 3ise h TYR 149 N 0.14 -0.08 -0.46 1.19 3.20 -0.25 -0.03 116.97 120.68 3ise h TYR 149 Ca 0.04 0.01 0.03 0.00 3.14 0.00 0.00 58.73 61.94 3ise h TYR 149 Cb 0.69 0.05 -0.03 0.00 1.54 0.00 0.00 36.73 38.98 3ise h TYR 149 CO 0.07 -0.06 0.26 -0.07 -1.64 0.00 0.00 178.16 176.73 3ise h LEU 150 N -0.01 0.41 -0.70 2.82 3.38 -1.03 -1.83 115.31 118.35 3ise h LEU 150 Ca 0.06 0.01 0.14 0.00 0.09 0.00 0.00 57.88 58.17 3ise h LEU 150 Cb 0.10 -0.08 -0.10 0.00 0.09 0.00 0.00 40.66 40.68 3ise h LEU 150 CO -0.12 0.29 0.21 -0.61 0.09 0.00 0.00 178.44 178.31 3ise h GLN 151 N 0.53 0.33 0.00 1.13 4.15 -0.12 -0.15 115.11 120.98 3ise h GLN 151 Ca 0.19 -0.02 0.00 0.00 0.77 0.00 0.00 58.65 59.59 3ise h GLN 151 Cb 0.04 -0.07 0.00 0.00 0.21 0.00 0.00 27.48 27.66 3ise h GLN 151 CO -0.10 0.22 0.00 0.43 -1.93 0.00 0.00 178.83 177.45 3ise n SER 152 N -5.08 0.00 -0.27 -0.69 7.64 -0.12 -2.64 113.62 112.47 3ise n SER 152 Ca 0.13 -0.54 0.08 0.00 1.01 0.00 0.00 58.87 59.55 3ise n SER 152 Cb 0.40 0.00 0.15 0.00 -1.01 0.00 0.00 64.21 63.75 3ise n SER 152 CO 0.00 0.00 0.00 1.41 -3.01 0.00 0.00 175.04 173.44 3ise n HIS 153 N -0.99 0.00 0.01 1.43 8.25 -0.07 -4.76 115.22 119.08 3ise n HIS 153 Ca 0.13 -1.06 -0.11 0.00 -0.26 0.00 0.00 57.72 56.41 3ise n HIS 153 Cb 0.06 -0.17 -0.09 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 0.29 -0.11 -6.28 -0.41 2.86 -1.51 -2.66 114.93 107.10 3ise h MET 154 Ca -0.01 0.01 -0.49 0.00 -2.06 0.00 0.00 59.70 57.15 3ise h MET 154 Cb 1.04 0.03 -0.01 0.00 0.06 0.00 0.00 31.60 32.72 3ise h MET 154 CO 0.00 0.43 -0.34 -1.01 1.06 0.00 0.00 176.91 177.05 3ise s HIS 155 N -3.17 3.47 -2.49 -0.22 3.76 -1.26 -2.61 115.29 112.77 3ise s HIS 155 Ca -0.14 0.18 0.28 0.00 -0.15 0.00 0.00 55.06 55.23 3ise s HIS 155 Cb -0.00 -1.73 1.06 0.00 1.11 0.00 0.00 32.58 33.02 3ise s HIS 155 CO 0.53 0.34 1.75 0.39 -0.85 0.00 0.00 174.74 176.90