#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ise s GLY 3 N 0.00 1.57 0.13 3.14 0.00 -0.73 -4.98 107.32 106.43 3ise s GLY 3 Ca 0.00 -0.45 -0.30 0.00 0.00 0.00 0.00 44.72 43.96 3ise s GLY 3 CO 0.00 0.14 1.16 -0.35 0.00 0.00 0.00 173.10 174.05 3ise s ASP 4 N -3.71 7.15 0.19 1.64 3.68 -1.26 -4.95 116.67 119.41 3ise s ASP 4 Ca 0.65 2.08 -0.12 0.00 2.13 0.00 0.00 52.55 57.29 3ise s ASP 4 Cb -0.17 -2.59 0.16 0.00 -1.45 0.00 0.00 42.92 38.86 3ise s ASP 4 CO 0.56 -0.36 1.79 0.50 0.13 0.00 0.00 175.17 177.79 3ise h LYS 5 N 5.87 0.53 -0.01 4.34 3.64 -1.97 -2.45 116.57 126.52 3ise h LYS 5 Ca -0.43 -0.03 -0.10 0.00 -1.27 0.00 0.00 60.65 58.82 3ise h LYS 5 Cb 1.21 -0.12 -0.01 0.00 -0.41 0.00 0.00 32.23 32.90 3ise h LYS 5 CO 0.76 0.35 -0.45 0.87 -2.27 0.00 0.00 179.45 178.72 3ise h LYS 6 N 0.55 0.02 0.43 1.90 1.57 -1.99 -2.01 116.57 117.03 3ise h LYS 6 Ca 0.24 -0.01 -0.02 0.00 -1.87 0.00 0.00 60.65 58.99 3ise h LYS 6 Cb 0.14 -0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.45 3ise h LYS 6 CO -0.16 0.46 -0.20 0.28 -0.57 0.00 0.00 179.45 179.26 3ise h VAL 7 N 0.02 0.57 -1.03 0.50 2.07 -1.85 -1.07 116.25 115.46 3ise h VAL 7 Ca -0.00 -0.27 0.28 0.00 0.82 0.00 0.00 66.70 67.53 3ise h VAL 7 Cb 0.80 0.70 -0.13 0.00 -1.52 0.00 0.00 31.29 31.14 3ise h VAL 7 CO 0.06 0.05 0.62 0.40 0.02 0.00 0.00 177.57 178.71 3ise h ILE 8 N -0.73 0.45 -0.12 4.57 2.04 -1.36 0.56 117.51 122.92 3ise h ILE 8 Ca -0.06 -0.16 -0.07 0.00 1.00 0.00 0.00 64.86 65.57 3ise h ILE 8 Cb 0.52 -0.05 0.00 0.00 -0.74 0.00 0.00 36.82 36.55 3ise h ILE 8 CO 0.10 0.08 -0.21 1.56 0.00 0.00 0.00 178.15 179.68 3ise h GLN 9 N 0.46 0.35 -0.75 2.37 4.20 -0.73 0.28 115.11 121.29 3ise h GLN 9 Ca 0.67 -0.22 0.06 0.00 0.06 0.00 0.00 58.65 59.22 3ise h GLN 9 Cb 1.46 0.02 -0.06 0.00 0.30 0.00 0.00 27.48 29.21 3ise h GLN 9 CO -0.48 0.81 0.44 0.45 -0.67 0.00 0.00 178.83 179.39 3ise h HIS 10 N -0.07 0.82 0.53 2.96 3.86 -0.15 -0.46 115.15 122.64 3ise h HIS 10 Ca 0.01 0.03 -0.02 0.00 -1.16 0.00 0.00 60.37 59.23 3ise h HIS 10 Cb 0.79 -0.26 -0.02 0.00 1.06 0.00 0.00 27.41 28.98 3ise h HIS 10 CO 0.10 0.41 -0.46 -0.07 0.86 0.00 0.00 177.93 178.77 3ise h LEU 11 N 0.82 -1.23 -2.00 2.43 3.38 0.80 0.79 115.31 120.29 3ise h LEU 11 Ca 0.33 0.09 0.17 0.00 0.09 0.00 0.00 57.88 58.56 3ise h LEU 11 Cb 0.17 0.39 -0.02 0.00 0.09 0.00 0.00 40.66 41.29 3ise h LEU 11 CO -0.17 -0.64 0.42 0.78 0.09 0.00 0.00 178.44 178.92 3ise h ASN 12 N -0.98 0.00 -0.04 -0.43 2.35 -0.42 0.92 115.58 116.99 3ise h ASN 12 Ca -0.06 0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.68 3ise h ASN 12 Cb 0.84 0.00 -0.00 0.00 0.05 0.00 0.00 38.32 39.21 3ise h ASN 12 CO -0.02 0.00 -0.01 0.50 -1.65 0.00 0.00 177.43 176.25 3ise h LYS 13 N 0.00 0.07 -0.64 0.81 3.64 0.26 -0.53 116.57 120.17 3ise h LYS 13 Ca 0.27 -0.03 -0.00 0.00 -1.27 0.00 0.00 60.65 59.63 3ise h LYS 13 Cb 1.11 -0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 32.89 3ise h LYS 13 CO -0.00 0.41 0.40 0.82 -2.27 0.00 0.00 179.45 178.81 3ise h ILE 14 N -0.28 1.18 -0.58 2.00 1.08 0.06 -0.95 117.51 120.02 3ise h ILE 14 Ca 0.01 -0.39 0.06 0.00 -0.39 0.00 0.00 64.86 64.16 3ise h ILE 14 Cb 0.39 0.28 -0.06 0.00 -3.07 0.00 0.00 36.82 34.36 3ise h ILE 14 CO 0.00 0.19 0.27 0.25 -0.69 0.00 0.00 178.15 178.17 3ise h LEU 15 N 0.87 0.37 -1.14 1.44 5.85 -0.79 -0.50 115.31 121.42 3ise h LEU 15 Ca 0.23 0.04 0.11 0.00 0.84 0.00 0.00 57.88 59.10 3ise h LEU 15 Cb -0.04 -0.02 -0.07 0.00 0.37 0.00 0.00 40.66 40.90 3ise h LEU 15 CO -0.05 0.24 0.60 1.23 -0.34 0.00 0.00 178.44 180.12 3ise h GLY 16 N 0.51 1.40 1.15 3.75 0.00 0.17 -1.23 103.07 108.83 3ise h GLY 16 Ca 0.27 -0.39 -0.10 0.00 0.00 0.00 0.00 47.33 47.11 3ise h GLY 16 CO -0.21 0.19 -0.07 3.43 0.00 0.00 0.00 176.54 179.89 3ise h ASN 17 N 0.92 1.00 -0.64 0.19 2.35 0.00 -3.13 115.58 116.26 3ise h ASN 17 Ca 0.44 -0.31 -0.06 0.00 -0.55 0.00 0.00 56.30 55.83 3ise h ASN 17 Cb 0.44 -0.27 -0.03 0.00 0.05 0.00 0.00 38.32 38.52 3ise h ASN 17 CO -0.20 1.08 0.17 -0.33 -1.65 0.00 0.00 177.43 176.50 3ise h GLU 18 N 0.91 1.02 -0.88 0.81 4.39 -0.47 -1.70 114.58 118.66 3ise h GLU 18 Ca 0.15 -0.24 0.11 0.00 0.34 0.00 0.00 59.36 59.73 3ise h GLU 18 Cb 0.62 -0.14 -0.07 0.00 -0.10 0.00 0.00 28.75 29.06 3ise h GLU 18 CO 0.04 0.91 0.57 -0.07 -1.16 0.00 0.00 179.01 179.30 3ise h LEU 19 N 0.94 0.74 0.07 1.33 3.38 -1.27 0.46 115.31 120.96 3ise h LEU 19 Ca 0.20 0.03 -0.00 0.00 0.09 0.00 0.00 57.88 58.20 3ise h LEU 19 Cb 0.34 -0.12 0.00 0.00 0.09 0.00 0.00 40.66 40.96 3ise h LEU 19 CO -0.00 0.42 -0.04 0.40 0.09 0.00 0.00 178.44 179.31 3ise h ILE 20 N 0.80 1.18 -0.66 1.22 2.04 -1.44 -2.83 117.51 117.82 3ise h ILE 20 Ca 0.42 -0.97 0.08 0.00 1.00 0.00 0.00 64.86 65.39 3ise h ILE 20 Cb 0.51 1.80 -0.06 0.00 -0.74 0.00 0.00 36.82 38.32 3ise h ILE 20 CO -0.18 0.24 0.33 0.00 0.00 0.00 0.00 178.15 178.53 3ise h ALA 21 N 0.32 0.89 -0.33 1.87 0.00 -0.38 0.23 119.26 121.87 3ise h ALA 21 Ca -0.01 0.05 0.06 0.00 0.00 0.00 0.00 54.91 55.01 3ise h ALA 21 Cb 0.46 -0.05 -0.06 0.00 0.00 0.00 0.00 17.79 18.14 3ise h ALA 21 CO 0.02 -0.05 -0.04 0.82 0.00 0.00 0.00 179.25 180.00 3ise h ILE 22 N 0.58 0.71 -0.07 0.00 2.04 -0.15 0.16 117.51 120.79 3ise h ILE 22 Ca 0.32 -0.02 -0.07 0.00 1.00 0.00 0.00 64.86 66.09 3ise h ILE 22 Cb 0.30 0.66 0.00 0.00 -0.74 0.00 0.00 36.82 37.04 3ise h ILE 22 CO -0.24 0.01 -0.23 0.78 0.00 0.00 0.00 178.15 178.47 3ise h ASN 23 N 0.05 0.32 0.15 1.72 4.21 -1.15 -1.94 115.58 118.93 3ise h ASN 23 Ca 0.16 -0.62 0.01 0.00 1.21 0.00 0.00 56.30 57.07 3ise h ASN 23 Cb 0.23 -0.09 -0.03 0.00 -1.12 0.00 0.00 38.32 37.31 3ise h ASN 23 CO -0.30 0.89 -0.27 -0.61 -1.29 0.00 0.00 177.43 175.85 3ise h GLN 24 N -0.23 -0.47 -0.94 0.81 4.15 -0.39 -1.61 115.11 116.42 3ise h GLN 24 Ca -0.01 0.03 0.01 0.00 0.77 0.00 0.00 58.65 59.45 3ise h GLN 24 Cb 0.86 0.11 -0.05 0.00 0.21 0.00 0.00 27.48 28.61 3ise h GLN 24 CO 0.05 -0.32 0.62 1.88 -1.93 0.00 0.00 178.83 179.13 3ise h TYR 25 N -0.49 1.19 -0.45 3.99 0.05 -0.76 -1.07 116.97 119.42 3ise h TYR 25 Ca 0.02 0.03 -0.08 0.00 0.05 0.00 0.00 58.73 58.75 3ise h TYR 25 Cb 0.51 -0.40 -0.02 0.00 1.01 0.00 0.00 36.73 37.82 3ise h TYR 25 CO -0.23 0.75 -0.03 0.35 -1.05 0.00 0.00 178.16 177.95 3ise h PHE 26 N 1.28 0.81 -0.10 4.88 3.04 -0.86 0.18 116.94 126.17 3ise h PHE 26 Ca 0.34 -0.12 -0.10 0.00 3.98 0.00 0.00 57.97 62.08 3ise h PHE 26 Cb -0.14 -0.22 0.00 0.00 2.56 0.00 0.00 35.95 38.15 3ise h PHE 26 CO 0.00 0.77 -0.32 1.25 -2.02 0.00 0.00 178.31 177.99 3ise h LEU 27 N 0.71 0.46 -0.66 0.59 5.85 -0.74 -1.90 115.31 119.62 3ise h LEU 27 Ca 0.13 -0.61 0.07 0.00 0.84 0.00 0.00 57.88 58.32 3ise h LEU 27 Cb 0.47 -0.13 -0.06 0.00 0.37 0.00 0.00 40.66 41.31 3ise h LEU 27 CO 0.02 0.99 0.33 0.45 -0.34 0.00 0.00 178.44 179.89 3ise h HIS 28 N -0.05 0.61 -0.52 1.25 3.86 -1.08 0.67 115.15 119.89 3ise h HIS 28 Ca -0.01 0.03 0.08 0.00 -1.16 0.00 0.00 60.37 59.31 3ise h HIS 28 Cb 0.95 -0.17 -0.07 0.00 1.06 0.00 0.00 27.41 29.17 3ise h HIS 28 CO 0.12 0.25 0.13 1.03 0.86 0.00 0.00 177.93 180.32 3ise h SER 29 N 0.60 0.07 0.63 2.45 0.87 -0.42 -1.10 113.55 116.64 3ise h SER 29 Ca 0.31 0.08 -0.15 0.00 -1.23 0.00 0.00 61.79 60.80 3ise h SER 29 Cb 0.27 0.10 -0.02 0.00 -0.44 0.00 0.00 62.40 62.31 3ise h SER 29 CO -0.22 0.06 -0.69 0.03 -0.53 0.00 0.00 176.83 175.48 3ise h ARG 30 N 0.28 0.05 0.29 2.24 -0.00 -0.56 -1.83 114.38 114.85 3ise h ARG 30 Ca 0.26 -0.04 -0.01 0.00 -0.50 0.00 0.00 59.98 59.68 3ise h ARG 30 Cb 0.33 0.01 0.00 0.00 0.00 0.00 0.00 29.97 30.31 3ise h ARG 30 CO -0.31 0.72 -0.14 0.52 0.00 0.00 0.00 179.97 180.76 3ise h MET 31 N 0.04 -0.37 -0.64 0.04 2.86 -0.50 -1.12 114.93 115.23 3ise h MET 31 Ca -0.01 0.03 0.12 0.00 -2.06 0.00 0.00 59.70 57.78 3ise h MET 31 Cb 1.22 0.08 -0.04 0.00 0.06 0.00 0.00 31.60 32.93 3ise h MET 31 CO 0.09 -0.07 0.43 -1.49 1.06 0.00 0.00 176.91 176.93 3ise h TRP 32 N -0.68 0.40 0.64 -0.22 6.55 -1.14 -1.20 115.95 120.30 3ise h TRP 32 Ca -0.04 0.01 -0.03 0.00 0.95 0.00 0.00 58.89 59.78 3ise h TRP 32 Cb 0.47 -0.13 0.01 0.00 -0.86 0.00 0.00 29.16 28.65 3ise h TRP 32 CO 0.02 0.17 -0.31 -0.91 -1.05 0.00 0.00 178.44 176.36 3ise h ASN 33 N 0.36 -0.73 -0.93 -3.49 -0.26 -1.14 0.25 115.58 109.63 3ise h ASN 33 Ca 0.31 -0.01 0.35 0.00 -0.56 0.00 0.00 56.30 56.38 3ise h ASN 33 Cb 0.71 0.19 -0.17 0.00 -1.06 0.00 0.00 38.32 37.99 3ise h ASN 33 CO -0.08 -0.38 0.35 -0.67 -1.06 0.00 0.00 177.43 175.59 3ise n ASP 34 N -5.38 0.19 0.00 5.81 2.03 -0.44 0.41 116.55 119.17 3ise n ASP 34 Ca -0.12 1.56 0.14 0.00 0.52 0.00 0.00 54.79 56.89 3ise n ASP 34 Cb 0.36 -0.70 0.63 0.00 -0.72 0.00 0.00 41.12 40.70 3ise n ASP 34 CO 0.00 0.00 0.00 0.79 -1.92 0.00 0.00 177.20 176.07 3ise n TRP 35 N -5.19 0.00 -0.78 -0.67 8.01 -0.52 -4.88 117.44 113.40 3ise n TRP 35 Ca 0.31 0.00 0.00 0.00 -1.31 0.00 0.00 57.50 56.50 3ise n TRP 35 Cb 1.05 -0.47 0.00 0.00 -2.01 0.00 0.00 31.31 29.88 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 1.41 0.54 2.90 6.99 0.00 0.17 -4.97 105.19 112.23 3ise n GLY 36 Ca 0.08 -0.64 -0.43 0.00 0.00 0.00 0.00 46.02 45.03 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 6.63 0.24 0.99 4.77 0.84 -4.49 117.00 125.98 3ise n LEU 37 Ca 0.00 -4.84 0.12 0.00 -0.03 0.00 0.00 56.01 51.26 3ise n LEU 37 Cb 0.00 -1.41 0.51 0.00 -2.33 0.00 0.00 43.42 40.19 3ise n LEU 37 CO 0.00 1.50 0.86 0.11 -1.33 0.00 0.00 177.39 178.53 3ise h LYS 38 N 5.60 0.00 -0.03 3.23 1.57 -0.52 -1.19 116.57 125.23 3ise h LYS 38 Ca 0.34 0.00 -0.04 0.00 -1.87 0.00 0.00 60.65 59.08 3ise h LYS 38 Cb 0.61 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.93 3ise h LYS 38 CO 1.53 0.14 -0.14 -0.09 -0.57 0.00 0.00 179.45 180.32 3ise h ARG 39 N 0.00 0.15 -0.95 3.15 2.43 -1.48 -2.27 114.38 115.41 3ise h ARG 39 Ca -0.00 -0.12 0.06 0.00 -0.81 0.00 0.00 59.98 59.11 3ise h ARG 39 Cb 0.70 0.02 -0.06 0.00 -0.42 0.00 0.00 29.97 30.21 3ise h ARG 39 CO 0.02 0.77 0.62 -0.07 -1.51 0.00 0.00 179.97 179.80 3ise h LEU 40 N -0.43 0.98 -0.05 3.80 3.38 -1.64 -2.39 115.31 118.95 3ise h LEU 40 Ca -0.01 0.01 0.04 0.00 0.09 0.00 0.00 57.88 58.01 3ise h LEU 40 Cb 0.80 -0.20 -0.05 0.00 0.09 0.00 0.00 40.66 41.29 3ise h LEU 40 CO 0.03 0.63 -0.29 1.23 0.09 0.00 0.00 178.44 180.13 3ise h GLY 41 N 1.11 -0.42 1.02 0.83 0.00 -1.12 -1.86 103.07 102.62 3ise h GLY 41 Ca 0.41 0.35 -0.01 0.00 0.00 0.00 0.00 47.33 48.08 3ise h GLY 41 CO -0.16 -0.22 0.50 0.00 0.00 0.00 0.00 176.54 176.67 3ise h ALA 42 N 0.41 1.09 -0.19 3.60 0.00 -1.25 -0.80 119.26 122.13 3ise h ALA 42 Ca 0.08 -0.11 -0.05 0.00 0.00 0.00 0.00 54.91 54.83 3ise h ALA 42 Cb 0.52 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 17.96 3ise h ALA 42 CO -0.28 0.57 -0.06 1.25 0.00 0.00 0.00 179.25 180.72 3ise h HIS 43 N 1.18 0.43 -0.60 0.00 6.17 -1.16 -1.82 115.15 119.35 3ise h HIS 43 Ca 0.31 -0.10 -0.03 0.00 0.71 0.00 0.00 60.37 61.26 3ise h HIS 43 Cb -0.02 -0.10 -0.03 0.00 2.52 0.00 0.00 27.41 29.77 3ise h HIS 43 CO 0.00 0.65 0.27 1.49 0.71 0.00 0.00 177.93 181.05 3ise h GLU 44 N 0.08 0.86 -0.73 5.26 4.57 -1.24 -0.60 114.58 122.79 3ise h GLU 44 Ca 0.05 -0.12 0.00 0.00 -1.18 0.00 0.00 59.36 58.11 3ise h GLU 44 Cb 0.53 -0.16 -0.04 0.00 -0.16 0.00 0.00 28.75 28.92 3ise h GLU 44 CO 0.02 0.68 0.46 -0.92 -1.18 0.00 0.00 179.01 178.08 3ise h TYR 45 N 0.85 0.94 0.00 0.92 3.20 -0.83 -0.27 116.97 121.79 3ise h TYR 45 Ca 0.21 0.01 -0.08 0.00 3.14 0.00 0.00 58.73 62.00 3ise h TYR 45 Cb 0.12 -0.31 -0.01 0.00 1.54 0.00 0.00 36.73 38.07 3ise h TYR 45 CO 0.01 0.62 -0.40 0.45 -1.64 0.00 0.00 178.16 177.19 3ise h HIS 46 N 0.99 0.00 -0.39 -3.82 3.86 -0.46 -2.09 115.15 113.24 3ise h HIS 46 Ca 0.26 0.00 -0.15 0.00 -1.16 0.00 0.00 60.37 59.33 3ise h HIS 46 Cb -0.07 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.39 3ise h HIS 46 CO -0.02 0.40 -0.33 0.93 0.86 0.00 0.00 177.93 179.78 3ise h GLU 47 N 0.00 0.91 -1.00 2.45 4.39 -0.57 -2.01 114.58 118.75 3ise h GLU 47 Ca -0.00 -0.46 0.03 0.00 0.34 0.00 0.00 59.36 59.26 3ise h GLU 47 Cb 0.95 0.01 -0.06 0.00 -0.10 0.00 0.00 28.75 29.55 3ise h GLU 47 CO 0.05 1.11 0.66 1.03 -1.16 0.00 0.00 179.01 180.71 3ise h SER 48 N 0.73 1.11 -0.31 1.42 0.87 -0.67 -2.83 113.55 113.88 3ise h SER 48 Ca 0.07 -0.02 -0.18 0.00 -1.23 0.00 0.00 61.79 60.43 3ise h SER 48 Cb 0.92 -0.26 -0.00 0.00 -0.44 0.00 0.00 62.40 62.62 3ise h SER 48 CO 0.09 0.77 -0.52 0.40 -0.53 0.00 0.00 176.83 177.04 3ise h ILE 49 N 1.30 1.27 -0.86 2.23 1.08 -1.27 -1.98 117.51 119.28 3ise h ILE 49 Ca 0.39 -1.70 0.12 0.00 -0.39 0.00 0.00 64.86 63.28 3ise h ILE 49 Cb -0.05 1.58 -0.08 0.00 -3.07 0.00 0.00 36.82 35.19 3ise h ILE 49 CO -0.11 0.56 0.47 0.44 -0.69 0.00 0.00 178.15 178.82 3ise h ASP 50 N 0.69 0.64 0.15 1.72 3.32 -1.14 -2.08 116.42 119.73 3ise h ASP 50 Ca 0.02 0.07 -0.19 0.00 0.02 0.00 0.00 57.03 56.95 3ise h ASP 50 Cb 1.13 -0.05 -0.00 0.00 0.22 0.00 0.00 39.33 40.63 3ise h ASP 50 CO 0.12 0.32 -0.71 -0.33 -1.72 0.00 0.00 179.24 176.91 3ise h GLU 51 N 0.73 0.50 -0.02 3.56 4.39 -1.27 -1.33 114.58 121.14 3ise h GLU 51 Ca 0.44 -0.39 0.01 0.00 0.34 0.00 0.00 59.36 59.75 3ise h GLU 51 Cb 0.52 0.08 -0.00 0.00 -0.10 0.00 0.00 28.75 29.24 3ise h GLU 51 CO -0.30 1.02 0.02 0.52 -1.16 0.00 0.00 179.01 179.11 3ise h MET 52 N 0.35 0.00 0.12 2.33 2.86 -0.76 -0.84 114.93 118.99 3ise h MET 52 Ca -0.03 0.00 -0.23 0.00 -2.06 0.00 0.00 59.70 57.38 3ise h MET 52 Cb 1.30 0.00 0.01 0.00 0.06 0.00 0.00 31.60 32.96 3ise h MET 52 CO 0.13 0.00 -1.10 0.87 1.06 0.00 0.00 176.91 177.86 3ise h LYS 53 N 0.00 0.26 -0.83 1.72 1.57 -0.83 -2.83 116.57 115.63 3ise h LYS 53 Ca 0.01 -0.44 0.13 0.00 -1.87 0.00 0.00 60.65 58.48 3ise h LYS 53 Cb 0.05 0.16 -0.09 0.00 0.08 0.00 0.00 32.23 32.44 3ise h LYS 53 CO -0.00 1.21 0.44 0.45 -0.57 0.00 0.00 179.45 180.98 3ise h HIS 54 N -0.37 0.78 -0.22 -1.35 3.86 -0.99 -1.87 115.15 114.99 3ise h HIS 54 Ca -0.22 0.03 -0.05 0.00 -1.16 0.00 0.00 60.37 58.97 3ise h HIS 54 Cb 1.68 -0.22 -0.01 0.00 1.06 0.00 0.00 27.41 29.91 3ise h HIS 54 CO 0.16 0.23 -0.08 0.00 0.86 0.00 0.00 177.93 179.10 3ise h ALA 55 N 1.52 1.47 -0.24 2.45 0.00 -1.18 -1.00 119.26 122.29 3ise h ALA 55 Ca 0.44 -0.20 -0.16 0.00 0.00 0.00 0.00 54.91 54.99 3ise h ALA 55 Cb 0.56 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.24 3ise h ALA 55 CO -0.33 0.38 -0.47 0.22 0.00 0.00 0.00 179.25 179.05 3ise h ASP 56 N 0.32 0.83 -0.23 0.00 3.58 -1.09 0.26 116.42 120.09 3ise h ASP 56 Ca 0.07 -0.54 -0.10 0.00 0.42 0.00 0.00 57.03 56.88 3ise h ASP 56 Cb 0.35 -0.24 -0.02 0.00 1.72 0.00 0.00 39.33 41.14 3ise h ASP 56 CO 0.02 1.22 -0.17 0.11 -2.88 0.00 0.00 179.24 177.53 3ise h LYS 57 N 0.47 0.66 -0.20 0.28 1.57 -0.93 -1.57 116.57 116.86 3ise h LYS 57 Ca 0.01 -0.23 -0.15 0.00 -1.87 0.00 0.00 60.65 58.40 3ise h LYS 57 Cb 1.08 -0.05 -0.01 0.00 0.08 0.00 0.00 32.23 33.33 3ise h LYS 57 CO 0.11 0.80 -0.52 -0.07 -0.57 0.00 0.00 179.45 179.19 3ise h LEU 58 N 0.59 0.62 -1.09 2.94 3.38 -0.76 -0.65 115.31 120.33 3ise h LEU 58 Ca 0.09 -0.32 -0.08 0.00 0.09 0.00 0.00 57.88 57.67 3ise h LEU 58 Cb 0.63 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 41.19 3ise h LEU 58 CO 0.04 1.02 -0.23 0.40 0.09 0.00 0.00 178.44 179.77 3ise h ILE 59 N 0.44 1.25 -0.00 1.22 2.04 -0.69 -1.59 117.51 120.18 3ise h ILE 59 Ca 0.02 -1.15 -0.13 0.00 1.00 0.00 0.00 64.86 64.60 3ise h ILE 59 Cb 1.05 1.35 0.01 0.00 -0.74 0.00 0.00 36.82 38.49 3ise h ILE 59 CO 0.10 0.36 -0.50 -0.33 0.00 0.00 0.00 178.15 177.78 3ise h GLU 60 N 0.33 0.35 -0.24 2.37 5.08 -0.57 -2.85 114.58 119.04 3ise h GLU 60 Ca 0.05 -0.37 0.05 0.00 -1.00 0.00 0.00 59.36 58.10 3ise h GLU 60 Cb 0.59 0.10 -0.05 0.00 0.50 0.00 0.00 28.75 29.89 3ise h GLU 60 CO 0.04 1.05 -0.08 -0.09 -1.00 0.00 0.00 179.01 178.93 3ise h ARG 61 N -0.21 -0.03 0.48 2.33 9.65 -1.09 0.26 114.38 125.77 3ise h ARG 61 Ca -0.06 0.00 -0.02 0.00 -1.10 0.00 0.00 59.98 58.80 3ise h ARG 61 Cb 1.22 0.01 -0.01 0.00 -1.39 0.00 0.00 29.97 29.80 3ise h ARG 61 CO 0.10 -0.02 -0.31 0.82 2.80 0.00 0.00 179.97 183.36 3ise h ILE 62 N -0.03 0.36 -0.94 1.20 2.04 -1.28 0.01 117.51 118.86 3ise h ILE 62 Ca 0.12 0.00 0.21 0.00 1.00 0.00 0.00 64.86 66.19 3ise h ILE 62 Cb 0.21 0.36 -0.11 0.00 -0.74 0.00 0.00 36.82 36.54 3ise h ILE 62 CO -0.27 0.00 0.50 -0.07 0.00 0.00 0.00 178.15 178.32 3ise h LEU 63 N -0.76 0.56 -0.31 1.44 -0.00 -1.42 -1.56 115.31 113.26 3ise h LEU 63 Ca -0.05 0.12 -0.02 0.00 -0.00 0.00 0.00 57.88 57.93 3ise h LEU 63 Cb 0.63 0.04 -0.01 0.00 -0.00 0.00 0.00 40.66 41.32 3ise h LEU 63 CO 0.04 0.13 0.13 0.15 -0.00 0.00 0.00 178.44 178.89 3ise h PHE 64 N 0.57 0.46 0.00 1.13 3.57 0.84 -0.67 116.94 122.84 3ise h PHE 64 Ca 0.57 -0.03 0.00 0.00 3.53 0.00 0.00 57.97 62.04 3ise h PHE 64 Cb 0.99 -0.14 0.00 0.00 2.79 0.00 0.00 35.95 39.59 3ise h PHE 64 CO -0.06 0.44 0.00 1.28 -2.23 0.00 0.00 178.31 177.74 3ise n LEU 65 N -4.74 0.00 -1.20 0.59 4.77 -0.29 -4.78 117.00 111.34 3ise n LEU 65 Ca -0.02 0.00 -0.13 0.00 -0.03 0.00 0.00 56.01 55.83 3ise n LEU 65 Cb 0.13 0.00 -0.03 0.00 -2.33 0.00 0.00 43.42 41.19 3ise n LEU 65 CO 0.36 0.00 -0.14 -0.62 -1.33 0.00 0.00 177.39 175.66 3ise n GLU 66 N -0.50 -0.95 -2.85 3.23 1.02 -0.26 -1.78 120.64 118.55 3ise n GLU 66 Ca 0.00 0.79 -0.21 0.00 -0.02 0.00 0.00 57.16 57.72 3ise n GLU 66 Cb 0.00 -4.91 0.09 0.00 -0.02 0.00 0.00 31.44 26.60 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 -1.23 1.40 3.31 0.62 0.00 -0.67 -4.96 105.19 103.67 3ise n GLY 67 Ca -0.14 -2.15 -0.37 0.00 0.00 0.00 0.00 46.02 43.37 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 3.89 0.21 0.99 1.43 -1.26 -4.23 118.68 119.71 3ise s LEU 68 Ca 0.65 -0.85 -0.30 0.00 -1.03 0.00 0.00 54.13 52.60 3ise s LEU 68 Cb -0.04 -1.85 -0.08 0.00 0.03 0.00 0.00 46.19 44.24 3ise s LEU 68 CO 0.42 -0.22 1.14 -2.84 0.23 0.00 0.00 176.35 175.08 3ise s PRO 69 N 1.45 4.56 -0.65 1.29 0.02 -1.26 -4.96 135.00 135.45 3ise s PRO 69 Ca 0.01 1.81 -0.08 0.00 0.02 0.00 0.00 61.00 62.75 3ise s PRO 69 Cb -0.18 -3.24 0.17 0.00 0.02 0.00 0.00 34.50 31.27 3ise s PRO 69 CO 0.02 0.04 0.53 1.21 -0.33 0.00 0.00 177.00 178.46 3ise s ASN 70 N -0.20 5.89 -0.10 2.53 3.84 -1.26 -4.85 114.94 120.79 3ise s ASN 70 Ca 0.50 -2.54 0.17 0.00 0.21 0.00 0.00 52.86 51.20 3ise s ASN 70 Cb -0.31 -2.02 0.63 0.00 -0.55 0.00 0.00 41.25 39.00 3ise s ASN 70 CO 0.37 -0.53 1.55 0.18 -2.79 0.00 0.00 177.10 175.88 3ise n LEU 71 N 4.05 4.36 -0.04 3.21 4.32 -1.26 -4.49 117.00 127.15 3ise n LEU 71 Ca 0.05 -2.44 -0.14 0.00 -0.02 0.00 0.00 56.01 53.46 3ise n LEU 71 Cb 0.42 -0.52 -0.14 0.00 -1.62 0.00 0.00 43.42 41.56 3ise n LEU 71 CO 0.36 0.79 -0.84 1.67 -1.22 0.00 0.00 177.39 178.16 3ise n GLN 72 N 0.83 0.68 -3.43 3.23 -0.06 -1.26 -4.85 117.38 112.53 3ise n GLN 72 Ca 0.23 0.21 -0.40 0.00 -2.00 0.00 0.00 57.00 55.04 3ise n GLN 72 Cb 0.82 -1.68 -0.09 0.00 -4.06 0.00 0.00 30.24 25.22 3ise n GLN 72 CO 0.00 0.00 0.00 -0.51 -0.20 0.00 0.00 177.06 176.35 3ise s ASP 73 N -6.30 6.18 -0.28 1.69 1.01 -1.26 -5.05 116.67 112.66 3ise s ASP 73 Ca -0.15 -0.01 -0.10 0.00 0.71 0.00 0.00 52.55 53.00 3ise s ASP 73 Cb 0.07 -2.19 -0.04 0.00 1.01 0.00 0.00 42.92 41.78 3ise s ASP 73 CO 0.78 -0.24 0.15 -0.22 0.21 0.00 0.00 175.17 175.85 3ise s LEU 74 N 2.00 3.85 0.00 1.23 2.96 -1.26 -4.95 118.68 122.51 3ise s LEU 74 Ca 0.12 -0.14 0.00 0.00 -0.22 0.00 0.00 54.13 53.89 3ise s LEU 74 Cb -0.16 -2.04 0.00 0.00 0.50 0.00 0.00 46.19 44.48 3ise s LEU 74 CO 0.11 -0.07 0.00 0.61 -1.32 0.00 0.00 176.35 175.68 3ise n GLY 75 N 5.01 -2.54 3.62 7.98 0.00 -1.26 -4.95 105.19 113.05 3ise n GLY 75 Ca -0.15 -1.38 -0.40 0.00 0.00 0.00 0.00 46.02 44.10 3ise n GLY 75 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3ise s LYS 76 N -1.34 4.07 0.09 1.61 2.20 -1.26 -4.98 119.74 120.13 3ise s LYS 76 Ca 0.00 0.36 -0.31 0.00 -0.36 0.00 0.00 55.97 55.67 3ise s LYS 76 Cb 0.00 -3.66 -0.08 0.00 -1.51 0.00 0.00 37.83 32.58 3ise s LYS 76 CO 0.00 -0.38 1.50 -0.51 -0.36 0.00 0.00 175.35 175.60 3ise s LEU 77 N 2.36 4.36 -1.22 5.43 1.02 -1.26 -4.98 118.68 124.40 3ise s LEU 77 Ca 0.22 2.39 -0.11 0.00 0.02 0.00 0.00 54.13 56.65 3ise s LEU 77 Cb -0.16 -3.58 0.19 0.00 0.02 0.00 0.00 46.19 42.66 3ise s LEU 77 CO 0.09 -0.76 1.54 0.18 0.02 0.00 0.00 176.35 177.42 3ise n LEU 78 N 4.62 5.74 -4.66 1.79 4.77 -1.26 -5.02 117.00 122.98 3ise n LEU 78 Ca 0.13 -4.60 -0.43 0.00 -0.03 0.00 0.00 56.01 51.08 3ise n LEU 78 Cb 0.41 -1.55 -0.02 0.00 -2.33 0.00 0.00 43.42 39.93 3ise n LEU 78 CO 0.60 1.02 1.07 -0.63 -1.33 0.00 0.00 177.39 178.13 3ise s ILE 79 N 0.74 4.30 0.70 -0.08 -1.09 -1.26 -4.74 121.20 119.77 3ise s ILE 79 Ca 0.40 1.57 -0.07 0.00 -2.23 0.00 0.00 60.65 60.32 3ise s ILE 79 Cb 0.01 -4.02 0.06 0.00 -1.58 0.00 0.00 42.46 36.93 3ise s ILE 79 CO 0.00 -0.14 1.03 -0.83 -1.23 0.00 0.00 174.94 173.77 3ise s GLY 80 N 1.93 1.66 0.00 6.18 0.00 -1.26 -5.00 107.32 110.83 3ise s GLY 80 Ca 0.54 -0.84 0.00 0.00 0.00 0.00 0.00 44.72 44.42 3ise s GLY 80 CO 0.14 -0.44 0.59 -1.84 0.00 0.00 0.00 173.10 171.56 3ise n GLU 81 N -2.93 0.17 -4.28 2.90 0.28 -1.26 -4.81 120.64 110.70 3ise n GLU 81 Ca 0.08 -0.73 -0.18 0.00 -0.16 0.00 0.00 57.16 56.17 3ise n GLU 81 Cb 0.60 -0.95 -0.09 0.00 1.43 0.00 0.00 31.44 32.44 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 -0.27 1.44 0.33 -1.84 2.20 -1.26 -5.06 114.94 110.48 3ise s ASN 82 Ca 0.00 -1.68 0.01 0.00 -0.94 0.00 0.00 52.86 50.26 3ise s ASN 82 Cb 0.00 0.51 0.58 0.00 -2.00 0.00 0.00 41.25 40.34 3ise s ASN 82 CO 0.00 -1.00 1.97 0.74 -2.94 0.00 0.00 177.10 175.86 3ise h THR 83 N 2.21 1.13 -0.15 0.54 2.02 -1.99 -0.54 112.91 116.14 3ise h THR 83 Ca -0.28 -0.33 -0.21 0.00 0.77 0.00 0.00 66.41 66.37 3ise h THR 83 Cb 1.24 0.10 0.01 0.00 -1.74 0.00 0.00 68.15 67.75 3ise h THR 83 CO 0.41 0.17 -0.74 -0.61 0.37 0.00 0.00 175.52 175.13 3ise h GLN 84 N 0.95 0.70 -0.42 6.66 4.15 -2.00 -2.58 115.11 122.58 3ise h GLN 84 Ca 0.30 -0.55 -0.11 0.00 0.77 0.00 0.00 58.65 59.05 3ise h GLN 84 Cb 0.02 0.11 -0.01 0.00 0.21 0.00 0.00 27.48 27.81 3ise h GLN 84 CO -0.08 1.17 -0.20 0.93 -1.93 0.00 0.00 178.83 178.72 3ise h GLU 85 N 0.49 0.82 -0.01 1.69 5.08 -1.94 -2.41 114.58 118.29 3ise h GLU 85 Ca -0.04 -0.32 -0.00 0.00 -1.00 0.00 0.00 59.36 58.00 3ise h GLU 85 Cb 1.35 -0.04 -0.00 0.00 0.50 0.00 0.00 28.75 30.55 3ise h GLU 85 CO 0.15 0.94 0.00 0.52 -1.00 0.00 0.00 179.01 179.62 3ise h MET 86 N 0.72 0.02 0.10 2.33 2.86 -1.08 1.08 114.93 120.96 3ise h MET 86 Ca 0.10 -0.00 0.01 0.00 -2.06 0.00 0.00 59.70 57.75 3ise h MET 86 Cb 0.71 -0.00 -0.02 0.00 0.06 0.00 0.00 31.60 32.35 3ise h MET 86 CO 0.05 0.21 -0.14 -0.07 1.06 0.00 0.00 176.91 178.02 3ise h LEU 87 N -0.18 -0.38 -1.23 1.22 3.38 -1.54 -1.49 115.31 115.10 3ise h LEU 87 Ca 0.00 0.04 0.01 0.00 0.09 0.00 0.00 57.88 58.03 3ise h LEU 87 Cb 0.20 0.14 -0.04 0.00 0.09 0.00 0.00 40.66 41.05 3ise h LEU 87 CO -0.00 -0.21 0.53 -0.61 0.09 0.00 0.00 178.44 178.24 3ise h GLN 88 N -0.29 1.03 -0.13 1.13 5.75 -1.24 -1.04 115.11 120.33 3ise h GLN 88 Ca 0.02 -0.06 0.00 0.00 -0.15 0.00 0.00 58.65 58.45 3ise h GLN 88 Cb 0.29 -0.23 -0.01 0.00 1.07 0.00 0.00 27.48 28.61 3ise h GLN 88 CO -0.06 0.68 0.08 0.00 -2.65 0.00 0.00 178.83 176.87 3ise h ASP 90 N 0.15 0.86 -0.34 0.00 5.19 -0.78 0.19 116.42 121.68 3ise h ASP 90 Ca 0.05 0.01 -0.04 0.00 -0.62 0.00 0.00 57.03 56.43 3ise h ASP 90 Cb 0.01 -0.18 -0.01 0.00 0.18 0.00 0.00 39.33 39.33 3ise h ASP 90 CO -0.01 0.55 0.07 0.25 -3.12 0.00 0.00 179.24 176.99 3ise h LEU 91 N 0.98 0.53 -0.76 1.55 5.85 -0.98 -0.69 115.31 121.80 3ise h LEU 91 Ca 0.38 -0.24 0.00 0.00 0.84 0.00 0.00 57.88 58.86 3ise h LEU 91 Cb 0.21 -0.14 -0.04 0.00 0.37 0.00 0.00 40.66 41.07 3ise h LEU 91 CO -0.14 0.64 0.48 0.78 -0.34 0.00 0.00 178.44 179.86 3ise h ASN 92 N 0.40 0.88 -0.50 1.25 2.35 -0.50 0.11 115.58 119.58 3ise h ASN 92 Ca 0.11 -0.04 -0.05 0.00 -0.55 0.00 0.00 56.30 55.77 3ise h ASN 92 Cb 0.32 -0.22 -0.03 0.00 0.05 0.00 0.00 38.32 38.44 3ise h ASN 92 CO 0.00 0.66 0.13 0.25 -1.65 0.00 0.00 177.43 176.82 3ise h LEU 93 N 1.03 0.79 -0.39 1.61 5.85 -0.42 -1.21 115.31 122.56 3ise h LEU 93 Ca 0.27 -0.14 -0.19 0.00 0.84 0.00 0.00 57.88 58.67 3ise h LEU 93 Cb -0.09 -0.21 -0.01 0.00 0.37 0.00 0.00 40.66 40.73 3ise h LEU 93 CO -0.06 0.78 -0.76 -0.33 -0.34 0.00 0.00 178.44 177.73 3ise h GLU 94 N 0.82 0.34 -0.42 1.25 4.39 -0.70 -1.83 114.58 118.43 3ise h GLU 94 Ca 0.18 -0.30 -0.04 0.00 0.34 0.00 0.00 59.36 59.54 3ise h GLU 94 Cb 0.30 0.07 -0.02 0.00 -0.10 0.00 0.00 28.75 29.00 3ise h GLU 94 CO -0.00 0.95 0.10 -0.07 -1.16 0.00 0.00 179.01 178.83 3ise h LEU 95 N 0.23 0.63 -1.27 1.33 3.38 -0.51 0.47 115.31 119.57 3ise h LEU 95 Ca -0.03 -0.24 0.03 0.00 0.09 0.00 0.00 57.88 57.73 3ise h LEU 95 Cb 1.34 -0.17 -0.04 0.00 0.09 0.00 0.00 40.66 41.88 3ise h LEU 95 CO 0.13 0.71 0.51 0.50 0.09 0.00 0.00 178.44 180.37 3ise h LYS 96 N 0.53 0.92 -0.01 1.13 1.63 -1.18 -2.25 116.57 117.35 3ise h LYS 96 Ca 0.13 -0.06 -0.06 0.00 -0.85 0.00 0.00 60.65 59.81 3ise h LYS 96 Cb 0.32 -0.21 0.00 0.00 -0.60 0.00 0.00 32.23 31.75 3ise h LYS 96 CO 0.00 0.61 -0.24 0.00 -3.45 0.00 0.00 179.45 176.38 3ise h ALA 97 N 1.55 0.05 -0.91 5.00 0.00 -0.76 -2.72 119.26 121.46 3ise h ALA 97 Ca 0.31 -0.45 0.19 0.00 0.00 0.00 0.00 54.91 54.96 3ise h ALA 97 Cb 0.05 0.01 -0.17 0.00 0.00 0.00 0.00 17.79 17.67 3ise h ALA 97 CO -0.09 0.08 -0.21 1.15 0.00 0.00 0.00 179.25 180.17 3ise h THR 98 N -0.45 0.09 0.37 0.00 2.02 -0.91 -0.88 112.91 113.16 3ise h THR 98 Ca -0.03 -0.00 -0.02 0.00 0.77 0.00 0.00 66.41 67.14 3ise h THR 98 Cb 0.96 0.09 0.00 0.00 -1.74 0.00 0.00 68.15 67.46 3ise h THR 98 CO 0.05 0.00 -0.18 0.50 0.37 0.00 0.00 175.52 176.26 3ise h LYS 99 N 0.00 -0.48 -0.70 6.66 3.64 -1.24 -1.97 116.57 122.48 3ise h LYS 99 Ca 0.44 0.03 0.08 0.00 -1.27 0.00 0.00 60.65 59.93 3ise h LYS 99 Cb 0.69 0.11 -0.04 0.00 -0.41 0.00 0.00 32.23 32.57 3ise h LYS 99 CO -0.93 -0.22 0.46 -0.44 -2.27 0.00 0.00 179.45 176.05 3ise h ASP 100 N -0.69 0.59 -0.07 4.20 3.32 -1.21 -1.73 116.42 120.82 3ise h ASP 100 Ca -0.05 0.01 -0.00 0.00 0.02 0.00 0.00 57.03 57.00 3ise h ASP 100 Cb 0.49 -0.12 -0.00 0.00 0.22 0.00 0.00 39.33 39.92 3ise h ASP 100 CO 0.08 0.37 0.03 0.25 -1.72 0.00 0.00 179.24 178.26 3ise h LEU 101 N 0.67 0.09 -0.37 1.55 5.85 -1.06 -1.64 115.31 120.40 3ise h LEU 101 Ca 0.31 -0.12 0.07 0.00 0.84 0.00 0.00 57.88 58.97 3ise h LEU 101 Cb 0.35 -0.02 -0.06 0.00 0.37 0.00 0.00 40.66 41.30 3ise h LEU 101 CO -0.10 0.19 0.02 0.03 -0.34 0.00 0.00 178.44 178.23 3ise h ARG 102 N -0.01 0.12 -0.73 1.25 3.08 -0.54 -2.03 114.38 115.51 3ise h ARG 102 Ca 0.02 -0.01 -0.01 0.00 0.07 0.00 0.00 59.98 60.06 3ise h ARG 102 Cb 0.12 -0.03 -0.03 0.00 0.08 0.00 0.00 29.97 30.11 3ise h ARG 102 CO -0.00 0.08 0.42 0.93 -1.07 0.00 0.00 179.97 180.32 3ise h GLU 103 N 0.12 1.01 0.00 0.04 5.08 -1.24 -2.15 114.58 117.44 3ise h GLU 103 Ca 0.18 -0.11 -0.02 0.00 -1.00 0.00 0.00 59.36 58.42 3ise h GLU 103 Cb 0.25 -0.20 -0.00 0.00 0.50 0.00 0.00 28.75 29.29 3ise h GLU 103 CO -0.29 0.74 -0.10 0.00 -1.00 0.00 0.00 179.01 178.36 3ise h ALA 104 N 1.22 1.41 0.08 3.43 0.00 -1.00 -2.38 119.26 122.02 3ise h ALA 104 Ca 0.26 -0.09 -0.12 0.00 0.00 0.00 0.00 54.91 54.96 3ise h ALA 104 Cb 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 17.79 17.79 3ise h ALA 104 CO -0.04 0.12 -0.56 0.82 0.00 0.00 0.00 179.25 179.58 3ise h ILE 105 N 0.00 1.57 -0.74 0.00 2.04 -0.72 -2.88 117.51 116.77 3ise h ILE 105 Ca -0.00 -2.44 0.17 0.00 1.00 0.00 0.00 64.86 63.58 3ise h ILE 105 Cb 0.24 3.21 -0.13 0.00 -0.74 0.00 0.00 36.82 39.40 3ise h ILE 105 CO 0.01 0.66 0.02 0.58 0.00 0.00 0.00 178.15 179.42 3ise h VAL 106 N -0.63 0.37 -0.64 1.67 2.07 -1.31 -0.66 116.25 117.11 3ise h VAL 106 Ca -0.11 -0.04 0.01 0.00 0.82 0.00 0.00 66.70 67.39 3ise h VAL 106 Cb 1.39 0.24 -0.03 0.00 -1.52 0.00 0.00 31.29 31.37 3ise h VAL 106 CO 0.07 0.02 0.42 -0.74 0.02 0.00 0.00 177.57 177.36 3ise h HIS 107 N 0.11 0.79 -0.38 1.57 -0.00 -1.41 -1.27 115.15 114.57 3ise h HIS 107 Ca 0.41 0.02 0.01 0.00 -0.00 0.00 0.00 60.37 60.80 3ise h HIS 107 Cb 0.71 -0.26 -0.02 0.00 -0.00 0.00 0.00 27.41 27.83 3ise h HIS 107 CO -0.41 0.48 0.23 0.00 -0.00 0.00 0.00 177.93 178.24 3ise h GLU 109 N 0.48 -0.27 -0.46 0.00 4.57 -0.92 0.90 114.58 118.88 3ise h GLU 109 Ca 0.14 0.02 0.05 0.00 -1.18 0.00 0.00 59.36 58.39 3ise h GLU 109 Cb -0.03 0.06 -0.08 0.00 -0.16 0.00 0.00 28.75 28.55 3ise h GLU 109 CO -0.05 -0.18 -0.48 0.37 -1.18 0.00 0.00 179.01 177.49 3ise h GLN 110 N -0.28 -0.25 -0.49 1.92 4.15 -0.67 -1.86 115.11 117.63 3ise h GLN 110 Ca 0.08 0.02 0.00 0.00 0.77 0.00 0.00 58.65 59.52 3ise h GLN 110 Cb 0.40 0.06 0.00 0.00 0.21 0.00 0.00 27.48 28.14 3ise h GLN 110 CO -0.24 -0.17 0.00 1.33 -1.93 0.00 0.00 178.83 177.83 3ise n VAL 111 N -4.95 0.56 -1.47 2.39 0.24 -0.55 -4.90 118.33 109.65 3ise n VAL 111 Ca -0.02 -0.38 -0.15 0.00 -2.04 0.00 0.00 64.34 61.75 3ise n VAL 111 Cb 0.27 -0.07 -0.06 0.00 -1.47 0.00 0.00 33.84 32.51 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 0.21 -0.02 -2.97 6.34 8.25 0.08 -4.90 115.22 122.23 3ise n HIS 112 Ca 0.09 0.00 -0.44 0.00 -0.26 0.00 0.00 57.72 57.11 3ise n HIS 112 Cb 0.35 -2.71 -0.00 0.00 1.12 0.00 0.00 29.99 28.75 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 -2.83 7.08 0.37 0.41 2.15 0.09 -4.78 116.67 119.15 3ise s ASP 113 Ca 0.00 -3.01 0.20 0.00 0.43 0.00 0.00 52.55 50.17 3ise s ASP 113 Cb 0.00 -2.39 0.44 0.00 -0.30 0.00 0.00 42.92 40.67 3ise s ASP 113 CO 0.00 -0.73 1.62 1.88 -0.17 0.00 0.00 175.17 177.77 3ise h TYR 114 N 7.16 0.00 -0.13 -5.34 0.05 -1.91 -2.27 116.97 114.54 3ise h TYR 114 Ca 0.31 0.00 -0.18 0.00 0.05 0.00 0.00 58.73 58.91 3ise h TYR 114 Cb 0.88 0.00 -0.00 0.00 1.01 0.00 0.00 36.73 38.61 3ise h TYR 114 CO 1.09 0.32 -0.67 0.28 -1.05 0.00 0.00 178.16 178.13 3ise h VAL 115 N 0.00 1.35 0.00 -2.88 2.07 -1.96 -2.06 116.25 112.76 3ise h VAL 115 Ca -0.00 -1.99 -0.12 0.00 0.82 0.00 0.00 66.70 65.41 3ise h VAL 115 Cb 1.08 1.97 -0.02 0.00 -1.52 0.00 0.00 31.29 32.80 3ise h VAL 115 CO 0.04 0.61 -0.55 0.28 0.02 0.00 0.00 177.57 177.97 3ise h SER 116 N 0.36 0.00 -0.48 0.57 0.02 -1.94 -2.89 113.55 109.19 3ise h SER 116 Ca -0.02 0.00 -0.01 0.00 -0.84 0.00 0.00 61.79 60.92 3ise h SER 116 Cb 1.23 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 63.75 3ise h SER 116 CO 0.12 0.55 0.26 -0.09 -1.14 0.00 0.00 176.83 176.53 3ise h ARG 117 N 0.00 0.68 -0.39 3.45 2.43 -1.23 -2.49 114.38 116.83 3ise h ARG 117 Ca -0.01 -0.08 -0.11 0.00 -0.81 0.00 0.00 59.98 58.97 3ise h ARG 117 Cb 0.99 -0.13 -0.02 0.00 -0.42 0.00 0.00 29.97 30.39 3ise h ARG 117 CO 0.07 0.54 -0.20 0.22 -1.51 0.00 0.00 179.97 179.09 3ise h ASP 118 N 0.64 0.75 -0.21 -3.80 3.58 -1.26 0.36 116.42 116.48 3ise h ASP 118 Ca 0.17 -0.26 -0.02 0.00 0.42 0.00 0.00 57.03 57.34 3ise h ASP 118 Cb 0.07 -0.20 -0.01 0.00 1.72 0.00 0.00 39.33 40.90 3ise h ASP 118 CO -0.03 0.94 0.05 0.25 -2.88 0.00 0.00 179.24 177.58 3ise h LEU 119 N 0.66 0.31 -0.96 2.28 6.46 -1.46 -2.65 115.31 119.95 3ise h LEU 119 Ca 0.10 -0.23 -0.06 0.00 -0.12 0.00 0.00 57.88 57.56 3ise h LEU 119 Cb 0.69 -0.08 -0.02 0.00 -0.73 0.00 0.00 40.66 40.52 3ise h LEU 119 CO 0.05 0.46 0.06 -0.07 -0.62 0.00 0.00 178.44 178.32 3ise h LEU 120 N 0.15 0.77 -1.37 2.25 3.38 -0.91 -2.28 115.31 117.30 3ise h LEU 120 Ca 0.06 -0.17 -0.03 0.00 0.09 0.00 0.00 57.88 57.84 3ise h LEU 120 Cb 0.27 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 40.80 3ise h LEU 120 CO 0.00 0.81 0.06 0.50 0.09 0.00 0.00 178.44 179.90 3ise h LYS 121 N 0.77 0.48 -0.02 1.13 1.63 -0.82 0.14 116.57 119.88 3ise h LYS 121 Ca 0.16 -0.08 -0.05 0.00 -0.85 0.00 0.00 60.65 59.83 3ise h LYS 121 Cb 0.39 -0.08 0.00 0.00 -0.60 0.00 0.00 32.23 31.94 3ise h LYS 121 CO 0.01 0.46 -0.20 -0.44 -3.45 0.00 0.00 179.45 175.83 3ise h ASP 122 N 0.47 0.21 -0.43 4.20 3.32 -1.11 -1.97 116.42 121.12 3ise h ASP 122 Ca 0.11 -0.71 0.09 0.00 0.02 0.00 0.00 57.03 56.54 3ise h ASP 122 Cb 0.22 -0.06 -0.09 0.00 0.22 0.00 0.00 39.33 39.61 3ise h ASP 122 CO -0.00 0.89 -0.21 0.40 -1.72 0.00 0.00 179.24 178.60 3ise h ILE 123 N -0.44 0.39 -0.58 0.35 2.04 -1.21 -2.12 117.51 115.94 3ise h ILE 123 Ca -0.02 0.00 0.11 0.00 1.00 0.00 0.00 64.86 65.96 3ise h ILE 123 Cb 0.90 0.39 -0.11 0.00 -0.74 0.00 0.00 36.82 37.26 3ise h ILE 123 CO 0.04 0.00 -0.17 0.25 0.00 0.00 0.00 178.15 178.27 3ise h LEU 124 N -0.12 -0.62 -0.89 1.44 5.85 -0.73 -0.20 115.31 120.03 3ise h LEU 124 Ca 0.21 0.18 0.06 0.00 0.84 0.00 0.00 57.88 59.17 3ise h LEU 124 Cb 0.44 0.39 -0.06 0.00 0.37 0.00 0.00 40.66 41.80 3ise h LEU 124 CO -0.51 -0.21 0.56 -0.08 -0.34 0.00 0.00 178.44 177.85 3ise h GLU 125 N -0.03 0.98 -0.24 1.25 4.81 -0.85 -0.34 114.58 120.17 3ise h GLU 125 Ca 0.27 -0.06 -0.16 0.00 -0.13 0.00 0.00 59.36 59.29 3ise h GLU 125 Cb 0.45 -0.22 -0.01 0.00 0.63 0.00 0.00 28.75 29.60 3ise h GLU 125 CO -0.61 0.65 -0.49 1.03 -0.73 0.00 0.00 179.01 178.87 3ise h SER 126 N 1.01 0.70 0.34 1.04 0.87 -0.52 -1.22 113.55 115.78 3ise h SER 126 Ca 0.38 -0.35 -0.12 0.00 -1.23 0.00 0.00 61.79 60.48 3ise h SER 126 Cb 0.16 -0.20 -0.01 0.00 -0.44 0.00 0.00 62.40 61.91 3ise h SER 126 CO -0.17 1.07 -0.49 -0.33 -0.53 0.00 0.00 176.83 176.38 3ise h GLU 127 N 0.51 0.17 0.00 2.24 4.39 -0.61 -2.01 114.58 119.27 3ise h GLU 127 Ca 0.02 -0.09 -0.10 0.00 0.34 0.00 0.00 59.36 59.53 3ise h GLU 127 Cb 1.03 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.67 3ise h GLU 127 CO 0.10 0.62 -0.48 0.93 -1.16 0.00 0.00 179.01 179.02 3ise h GLU 128 N 0.14 0.00 -0.66 2.33 5.08 -0.49 -1.70 114.58 119.28 3ise h GLU 128 Ca 0.01 0.00 -0.07 0.00 -1.00 0.00 0.00 59.36 58.30 3ise h GLU 128 Cb 0.91 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.14 3ise h GLU 128 CO 0.07 0.48 0.15 0.93 -1.00 0.00 0.00 179.01 179.64 3ise h GLU 129 N 0.00 1.07 -0.34 2.33 5.08 -0.56 -1.47 114.58 120.69 3ise h GLU 129 Ca -0.00 -0.27 -0.06 0.00 -1.00 0.00 0.00 59.36 58.03 3ise h GLU 129 Cb 0.86 -0.14 -0.01 0.00 0.50 0.00 0.00 28.75 29.96 3ise h GLU 129 CO 0.06 0.97 -0.00 1.25 -1.00 0.00 0.00 179.01 180.29 3ise h HIS 130 N 1.00 0.66 -0.90 4.33 2.76 -1.11 -2.16 115.15 119.73 3ise h HIS 130 Ca 0.21 -0.12 0.03 0.00 -2.20 0.00 0.00 60.37 58.29 3ise h HIS 130 Cb 0.39 -0.17 -0.05 0.00 1.55 0.00 0.00 27.41 29.13 3ise h HIS 130 CO 0.03 0.72 0.60 0.82 -1.30 0.00 0.00 177.93 178.79 3ise h ILE 131 N 0.41 1.18 -0.43 6.26 2.04 -1.20 -0.88 117.51 124.89 3ise h ILE 131 Ca 0.10 -0.40 0.07 0.00 1.00 0.00 0.00 64.86 65.62 3ise h ILE 131 Cb 0.46 -0.09 -0.06 0.00 -0.74 0.00 0.00 36.82 36.39 3ise h ILE 131 CO 0.02 0.21 0.11 -0.78 0.00 0.00 0.00 178.15 177.71 3ise h ASP 132 N 1.17 0.06 -0.16 1.72 3.58 -0.84 -1.81 116.42 120.13 3ise h ASP 132 Ca 0.35 0.07 -0.01 0.00 0.42 0.00 0.00 57.03 57.85 3ise h ASP 132 Cb -0.04 0.08 -0.01 0.00 1.72 0.00 0.00 39.33 41.08 3ise h ASP 132 CO -0.10 0.06 0.05 0.22 -2.88 0.00 0.00 179.24 176.60 3ise h TYR 133 N 0.25 0.26 0.30 0.28 3.20 -0.67 -2.09 116.97 118.51 3ise h TYR 133 Ca 0.21 -0.03 0.00 0.00 3.14 0.00 0.00 58.73 62.06 3ise h TYR 133 Cb 0.24 -0.08 -0.03 0.00 1.54 0.00 0.00 36.73 38.41 3ise h TYR 133 CO -0.19 0.36 -0.42 -0.07 -1.64 0.00 0.00 178.16 176.20 3ise h LEU 134 N 0.09 -1.17 -1.16 2.82 -0.00 -1.12 0.38 115.31 115.15 3ise h LEU 134 Ca 0.05 0.11 0.09 0.00 -0.00 0.00 0.00 57.88 58.14 3ise h LEU 134 Cb 0.22 0.41 -0.07 0.00 -0.00 0.00 0.00 40.66 41.22 3ise h LEU 134 CO -0.00 -0.54 0.59 -0.33 -0.00 0.00 0.00 178.44 178.16 3ise h GLU 135 N -0.77 0.90 -0.68 1.13 5.08 -1.35 -0.96 114.58 117.93 3ise h GLU 135 Ca -0.02 -0.05 -0.04 0.00 -1.00 0.00 0.00 59.36 58.25 3ise h GLU 135 Cb 0.72 -0.20 -0.03 0.00 0.50 0.00 0.00 28.75 29.74 3ise h GLU 135 CO -0.13 0.60 0.26 1.15 -1.00 0.00 0.00 179.01 179.89 3ise h THR 136 N 0.93 1.24 -0.23 1.13 2.02 -0.99 -0.92 112.91 116.10 3ise h THR 136 Ca 0.42 -0.78 -0.07 0.00 0.77 0.00 0.00 66.41 66.76 3ise h THR 136 Cb 0.38 0.48 -0.01 0.00 -1.74 0.00 0.00 68.15 67.26 3ise h THR 136 CO -0.18 0.31 -0.12 1.56 0.37 0.00 0.00 175.52 177.46 3ise h GLN 137 N 0.97 0.48 0.26 6.66 1.08 0.33 -0.16 115.11 124.73 3ise h GLN 137 Ca 0.22 -0.21 0.00 0.00 -1.45 0.00 0.00 58.65 57.21 3ise h GLN 137 Cb 0.22 -0.01 -0.02 0.00 -0.05 0.00 0.00 27.48 27.62 3ise h GLN 137 CO -0.02 0.76 -0.24 -0.07 -0.95 0.00 0.00 178.83 178.31 3ise h LEU 138 N 0.19 -0.65 -1.81 1.46 4.07 -1.21 0.83 115.31 118.19 3ise h LEU 138 Ca 0.05 0.06 0.13 0.00 0.08 0.00 0.00 57.88 58.20 3ise h LEU 138 Cb 0.62 0.22 -0.03 0.00 1.08 0.00 0.00 40.66 42.54 3ise h LEU 138 CO 0.03 -0.36 0.39 1.23 -1.08 0.00 0.00 178.44 178.66 3ise h GLY 139 N -0.53 0.31 1.23 0.83 0.00 -1.08 -1.71 103.07 102.13 3ise h GLY 139 Ca -0.01 -0.08 -0.18 0.00 0.00 0.00 0.00 47.33 47.06 3ise h GLY 139 CO -0.04 0.04 -0.55 1.41 0.00 0.00 0.00 176.54 177.39 3ise h LEU 140 N 0.20 0.90 -0.90 3.11 3.38 1.00 -1.84 115.31 121.16 3ise h LEU 140 Ca 0.27 -0.48 0.17 0.00 0.09 0.00 0.00 57.88 57.93 3ise h LEU 140 Cb 0.79 -0.26 -0.10 0.00 0.09 0.00 0.00 40.66 41.18 3ise h LEU 140 CO -0.05 1.27 0.47 0.40 0.09 0.00 0.00 178.44 180.62 3ise h ILE 141 N 0.61 0.68 -0.14 1.22 2.04 -0.05 -0.04 117.51 121.83 3ise h ILE 141 Ca 0.01 -0.21 -0.13 0.00 1.00 0.00 0.00 64.86 65.53 3ise h ILE 141 Cb 1.15 0.01 -0.01 0.00 -0.74 0.00 0.00 36.82 37.22 3ise h ILE 141 CO 0.12 0.11 -0.49 1.56 0.00 0.00 0.00 178.15 179.45 3ise h GLN 142 N 0.62 0.37 0.00 2.37 1.08 -1.35 -1.23 115.11 116.97 3ise h GLN 142 Ca 0.51 -0.21 -0.23 0.00 -1.45 0.00 0.00 58.65 57.27 3ise h GLN 142 Cb 0.79 0.01 -0.04 0.00 -0.05 0.00 0.00 27.48 28.20 3ise h GLN 142 CO -0.40 0.78 -1.18 0.87 -0.95 0.00 0.00 178.83 177.96 3ise h LYS 143 N 0.30 0.00 0.00 1.46 1.57 -0.34 -3.37 116.57 116.19 3ise h LYS 143 Ca 0.01 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.79 3ise h LYS 143 Cb 0.97 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.28 3ise h LYS 143 CO 0.08 0.86 -0.59 1.33 -0.57 0.00 0.00 179.45 180.56 3ise n VAL 144 N -3.27 0.00 0.00 0.50 0.24 -0.16 -5.10 118.33 110.54 3ise n VAL 144 Ca -0.04 -0.29 0.00 0.00 -2.04 0.00 0.00 64.34 61.97 3ise n VAL 144 Cb 0.97 0.78 0.00 0.00 -1.47 0.00 0.00 33.84 34.11 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 1.52 1.62 0.19 7.63 0.00 -0.47 -4.47 105.19 111.21 3ise n GLY 145 Ca 0.00 -1.61 -0.03 0.00 0.00 0.00 0.00 46.02 44.38 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 0.02 -0.02 0.99 5.85 -1.90 -2.07 115.31 118.17 3ise h LEU 146 Ca 0.00 0.08 -0.00 0.00 0.84 0.00 0.00 57.88 58.80 3ise h LEU 146 Cb 0.00 0.11 -0.00 0.00 0.37 0.00 0.00 40.66 41.13 3ise h LEU 146 CO 0.00 0.04 0.00 -0.33 -0.34 0.00 0.00 178.44 177.81 3ise h GLU 147 N 0.24 0.04 -0.93 1.25 5.08 -1.92 -1.77 114.58 116.57 3ise h GLU 147 Ca 0.23 -0.01 0.20 0.00 -1.00 0.00 0.00 59.36 58.77 3ise h GLU 147 Cb 0.29 -0.00 -0.08 0.00 0.50 0.00 0.00 28.75 29.46 3ise h GLU 147 CO -0.29 0.30 0.60 -0.91 -1.00 0.00 0.00 179.01 177.71 3ise h ASN 148 N -0.23 0.51 -0.00 1.42 4.21 -1.76 -1.50 115.58 118.23 3ise h ASN 148 Ca 0.01 0.05 -0.01 0.00 1.21 0.00 0.00 56.30 57.56 3ise h ASN 148 Cb 0.28 -0.04 0.00 0.00 -1.12 0.00 0.00 38.32 37.44 3ise h ASN 148 CO 0.00 0.20 -0.05 0.22 -1.29 0.00 0.00 177.43 176.52 3ise h TYR 149 N 0.51 0.06 -0.10 1.19 3.20 -0.62 -1.14 116.97 120.06 3ise h TYR 149 Ca 0.49 -0.03 0.03 0.00 3.14 0.00 0.00 58.73 62.36 3ise h TYR 149 Cb 1.08 -0.01 -0.00 0.00 1.54 0.00 0.00 36.73 39.33 3ise h TYR 149 CO -0.00 0.77 0.08 -0.07 -1.64 0.00 0.00 178.16 177.30 3ise h LEU 150 N -0.68 0.00 -0.36 2.82 3.38 -1.33 -2.04 115.31 117.10 3ise h LEU 150 Ca -0.01 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.94 3ise h LEU 150 Cb 0.79 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.52 3ise h LEU 150 CO 0.01 0.00 0.12 -0.61 0.09 0.00 0.00 178.44 178.05 3ise h GLN 151 N 0.00 0.56 0.00 1.13 4.15 -0.59 -1.95 115.11 118.41 3ise h GLN 151 Ca 0.05 -0.12 0.00 0.00 0.77 0.00 0.00 58.65 59.35 3ise h GLN 151 Cb 0.21 -0.08 0.00 0.00 0.21 0.00 0.00 27.48 27.82 3ise h GLN 151 CO -0.00 0.58 0.00 0.43 -1.93 0.00 0.00 178.83 177.91 3ise n SER 152 N -4.64 0.00 -0.33 -0.69 7.64 -0.49 -2.48 113.62 112.63 3ise n SER 152 Ca -0.01 -1.48 0.04 0.00 1.01 0.00 0.00 58.87 58.43 3ise n SER 152 Cb 0.17 0.00 0.06 0.00 -1.01 0.00 0.00 64.21 63.43 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 -0.55 0.00 0.10 1.43 8.25 -0.76 -4.75 115.22 118.95 3ise n HIS 153 Ca 0.02 -0.39 -0.10 0.00 -0.26 0.00 0.00 57.72 56.99 3ise n HIS 153 Cb 0.01 -0.09 -0.06 0.00 1.12 0.00 0.00 29.99 30.97 3ise n HIS 153 CO 0.00 0.00 0.00 0.52 0.64 0.00 0.00 176.34 177.50 3ise h MET 154 N 0.00 -0.33 -6.21 -0.41 2.07 -1.20 -2.41 114.93 106.44 3ise h MET 154 Ca -0.00 0.02 -0.46 0.00 -2.07 0.00 0.00 59.70 57.19 3ise h MET 154 Cb 1.24 0.07 -0.01 0.00 -1.87 0.00 0.00 31.60 31.04 3ise h MET 154 CO 0.00 -0.00 -0.41 -1.01 1.07 0.00 0.00 176.91 176.55 3ise s HIS 155 N -3.42 3.45 -2.46 -0.22 3.76 -1.26 -0.66 115.29 114.48 3ise s HIS 155 Ca -0.11 0.01 0.28 0.00 -0.15 0.00 0.00 55.06 55.09 3ise s HIS 155 Cb 0.01 -1.59 1.12 0.00 1.11 0.00 0.00 32.58 33.22 3ise s HIS 155 CO 0.39 0.42 1.79 0.39 -0.85 0.00 0.00 174.74 176.87