#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 0.97 0.13 1.61 2.03 -1.26 -4.86 116.55 115.17 3ise n ASP 4 Ca 0.00 1.14 -0.01 0.00 0.52 0.00 0.00 54.79 56.45 3ise n ASP 4 Cb 0.00 -1.16 0.25 0.00 -0.72 0.00 0.00 41.12 39.49 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 3.14 0.13 0.02 -0.67 3.64 -2.00 -2.95 116.57 117.87 3ise h LYS 5 Ca -0.43 -0.06 -0.25 0.00 -1.27 0.00 0.00 60.65 58.64 3ise h LYS 5 Cb 1.36 -0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 33.15 3ise h LYS 5 CO 0.68 0.55 -1.33 0.87 -2.27 0.00 0.00 179.45 177.95 3ise h LYS 6 N 0.11 0.03 -0.32 1.90 1.57 -2.00 -2.87 116.57 115.00 3ise h LYS 6 Ca 0.01 -0.06 0.02 0.00 -1.87 0.00 0.00 60.65 58.75 3ise h LYS 6 Cb 0.83 0.02 -0.03 0.00 0.08 0.00 0.00 32.23 33.14 3ise h LYS 6 CO 0.06 0.83 0.16 0.28 -0.57 0.00 0.00 179.45 180.21 3ise h VAL 7 N 0.01 0.99 -0.60 0.50 2.07 -1.91 -0.11 116.25 117.19 3ise h VAL 7 Ca -0.14 -0.11 0.02 0.00 0.82 0.00 0.00 66.70 67.29 3ise h VAL 7 Cb 1.89 0.63 -0.03 0.00 -1.52 0.00 0.00 31.29 32.26 3ise h VAL 7 CO 0.12 0.06 0.40 0.40 0.02 0.00 0.00 177.57 178.56 3ise h ILE 8 N 0.32 1.10 -0.17 4.57 2.04 -1.55 0.78 117.51 124.61 3ise h ILE 8 Ca 0.13 -0.25 -0.02 0.00 1.00 0.00 0.00 64.86 65.72 3ise h ILE 8 Cb 0.05 0.29 -0.01 0.00 -0.74 0.00 0.00 36.82 36.42 3ise h ILE 8 CO -0.09 0.14 0.03 1.56 0.00 0.00 0.00 178.15 179.78 3ise h GLN 9 N 0.74 0.28 -0.78 2.37 4.20 -1.15 0.65 115.11 121.43 3ise h GLN 9 Ca 0.23 -0.08 0.06 0.00 0.06 0.00 0.00 58.65 58.93 3ise h GLN 9 Cb 0.02 -0.03 -0.06 0.00 0.30 0.00 0.00 27.48 27.71 3ise h GLN 9 CO -0.06 0.45 0.47 0.45 -0.67 0.00 0.00 178.83 179.47 3ise h HIS 10 N 0.07 0.86 -0.09 2.96 3.86 -0.07 0.67 115.15 123.41 3ise h HIS 10 Ca 0.05 0.03 -0.02 0.00 -1.16 0.00 0.00 60.37 59.27 3ise h HIS 10 Cb 0.31 -0.27 -0.00 0.00 1.06 0.00 0.00 27.41 28.50 3ise h HIS 10 CO 0.02 0.43 -0.03 -0.07 0.86 0.00 0.00 177.93 179.14 3ise h LEU 11 N 0.85 0.18 -2.08 2.43 3.38 -0.65 -0.59 115.31 118.84 3ise h LEU 11 Ca 0.34 -0.39 -0.02 0.00 0.09 0.00 0.00 57.88 57.91 3ise h LEU 11 Cb 0.18 -0.05 -0.00 0.00 0.09 0.00 0.00 40.66 40.87 3ise h LEU 11 CO -0.18 0.53 -0.08 0.78 0.09 0.00 0.00 178.44 179.58 3ise h ASN 12 N -0.16 0.00 -0.03 -0.43 2.35 -0.46 0.36 115.58 117.21 3ise h ASN 12 Ca 0.02 0.00 -0.21 0.00 -0.55 0.00 0.00 56.30 55.56 3ise h ASN 12 Cb 0.45 0.00 0.02 0.00 0.05 0.00 0.00 38.32 38.84 3ise h ASN 12 CO 0.01 0.08 -0.81 0.50 -1.65 0.00 0.00 177.43 175.57 3ise h LYS 13 N 0.00 0.60 0.22 0.81 3.64 -0.23 -0.74 116.57 120.88 3ise h LYS 13 Ca -0.00 -0.60 -0.01 0.00 -1.27 0.00 0.00 60.65 58.76 3ise h LYS 13 Cb 0.20 0.16 0.00 0.00 -0.41 0.00 0.00 32.23 32.18 3ise h LYS 13 CO 0.01 1.22 -0.11 0.82 -2.27 0.00 0.00 179.45 179.12 3ise h ILE 14 N 0.22 0.83 -0.80 2.00 1.08 -0.39 -2.07 117.51 118.38 3ise h ILE 14 Ca -0.09 -0.31 0.19 0.00 -0.39 0.00 0.00 64.86 64.26 3ise h ILE 14 Cb 1.48 1.02 -0.13 0.00 -3.07 0.00 0.00 36.82 36.12 3ise h ILE 14 CO 0.16 0.07 0.16 0.25 -0.69 0.00 0.00 178.15 178.10 3ise h LEU 15 N -0.46 -0.08 -0.80 1.44 5.85 -0.34 0.61 115.31 121.53 3ise h LEU 15 Ca -0.03 0.18 0.16 0.00 0.84 0.00 0.00 57.88 59.02 3ise h LEU 15 Cb 0.35 0.26 -0.10 0.00 0.37 0.00 0.00 40.66 41.54 3ise h LEU 15 CO 0.05 -0.12 0.34 1.23 -0.34 0.00 0.00 178.44 179.61 3ise h GLY 16 N 0.21 1.26 1.16 3.75 0.00 -0.55 -1.52 103.07 107.38 3ise h GLY 16 Ca 0.47 -0.17 -0.14 0.00 0.00 0.00 0.00 47.33 47.48 3ise h GLY 16 CO -0.60 -0.11 -0.29 3.43 0.00 0.00 0.00 176.54 178.96 3ise h ASN 17 N 0.48 0.98 -0.64 0.19 2.35 0.79 -2.70 115.58 117.02 3ise h ASN 17 Ca 0.45 -0.40 0.05 0.00 -0.55 0.00 0.00 56.30 55.85 3ise h ASN 17 Cb 0.70 -0.27 -0.05 0.00 0.05 0.00 0.00 38.32 38.75 3ise h ASN 17 CO -0.42 1.19 0.37 -0.33 -1.65 0.00 0.00 177.43 176.59 3ise h GLU 18 N 0.79 0.67 -0.23 0.81 4.39 -0.61 -1.50 114.58 118.90 3ise h GLU 18 Ca 0.09 -0.04 -0.06 0.00 0.34 0.00 0.00 59.36 59.69 3ise h GLU 18 Cb 0.87 -0.15 -0.01 0.00 -0.10 0.00 0.00 28.75 29.35 3ise h GLU 18 CO 0.08 0.44 -0.11 -0.07 -1.16 0.00 0.00 179.01 178.19 3ise h LEU 19 N 0.69 0.35 -0.69 1.33 3.38 -1.13 0.12 115.31 119.36 3ise h LEU 19 Ca 0.28 -0.08 -0.13 0.00 0.09 0.00 0.00 57.88 58.04 3ise h LEU 19 Cb 0.14 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 40.78 3ise h LEU 19 CO -0.16 0.50 -0.44 0.40 0.09 0.00 0.00 178.44 178.83 3ise h ILE 20 N 0.35 1.31 -0.19 1.22 2.04 -1.34 -3.22 117.51 117.68 3ise h ILE 20 Ca 0.07 -1.62 -0.21 0.00 1.00 0.00 0.00 64.86 64.10 3ise h ILE 20 Cb 0.41 1.64 0.01 0.00 -0.74 0.00 0.00 36.82 38.14 3ise h ILE 20 CO 0.02 0.50 -0.69 0.00 0.00 0.00 0.00 178.15 177.99 3ise h ALA 21 N 1.13 0.34 0.19 1.87 0.00 -0.14 -2.45 119.26 120.19 3ise h ALA 21 Ca 0.03 -0.57 0.01 0.00 0.00 0.00 0.00 54.91 54.38 3ise h ALA 21 Cb 0.93 -0.03 -0.04 0.00 0.00 0.00 0.00 17.79 18.65 3ise h ALA 21 CO 0.08 0.65 -0.49 0.82 0.00 0.00 0.00 179.25 180.31 3ise h ILE 22 N 0.55 0.00 -0.45 0.00 2.04 -0.89 -1.11 117.51 117.64 3ise h ILE 22 Ca -0.03 0.00 -0.08 0.00 1.00 0.00 0.00 64.86 65.75 3ise h ILE 22 Cb 1.31 0.00 -0.02 0.00 -0.74 0.00 0.00 36.82 37.38 3ise h ILE 22 CO 0.14 0.00 -0.03 0.78 0.00 0.00 0.00 178.15 179.05 3ise h ASN 23 N -0.75 0.81 -0.08 1.72 4.21 -1.58 -0.86 115.58 119.04 3ise h ASN 23 Ca -0.02 -0.32 0.04 0.00 1.21 0.00 0.00 56.30 57.21 3ise h ASN 23 Cb 0.73 -0.22 -0.05 0.00 -1.12 0.00 0.00 38.32 37.66 3ise h ASN 23 CO -0.23 0.94 -0.21 -0.61 -1.29 0.00 0.00 177.43 176.03 3ise h GLN 24 N 0.66 -0.29 -0.20 0.81 4.15 -1.36 -1.04 115.11 117.85 3ise h GLN 24 Ca 0.13 0.02 -0.12 0.00 0.77 0.00 0.00 58.65 59.45 3ise h GLN 24 Cb 0.54 0.07 -0.01 0.00 0.21 0.00 0.00 27.48 28.28 3ise h GLN 24 CO 0.03 -0.19 -0.38 1.88 -1.93 0.00 0.00 178.83 178.24 3ise h TYR 25 N -0.30 0.51 -0.28 3.99 0.05 -1.09 -0.74 116.97 119.12 3ise h TYR 25 Ca 0.08 -0.14 -0.05 0.00 0.05 0.00 0.00 58.73 58.68 3ise h TYR 25 Cb 0.42 -0.11 -0.01 0.00 1.01 0.00 0.00 36.73 38.04 3ise h TYR 25 CO -0.30 0.75 -0.00 0.35 -1.05 0.00 0.00 178.16 177.91 3ise h PHE 26 N 0.37 0.55 -0.33 4.88 3.04 -0.65 0.18 116.94 124.98 3ise h PHE 26 Ca 0.04 -0.10 -0.02 0.00 3.98 0.00 0.00 57.97 61.87 3ise h PHE 26 Cb 0.83 -0.14 -0.01 0.00 2.56 0.00 0.00 35.95 39.18 3ise h PHE 26 CO 0.03 0.65 0.14 1.25 -2.02 0.00 0.00 178.31 178.35 3ise h LEU 27 N 0.29 0.45 -0.55 0.59 5.85 -1.08 -1.70 115.31 119.15 3ise h LEU 27 Ca 0.08 -0.16 0.09 0.00 0.84 0.00 0.00 57.88 58.74 3ise h LEU 27 Cb 0.43 -0.12 -0.07 0.00 0.37 0.00 0.00 40.66 41.27 3ise h LEU 27 CO 0.02 0.48 0.14 0.45 -0.34 0.00 0.00 178.44 179.19 3ise h HIS 28 N 0.38 0.24 -0.04 1.25 3.86 -0.98 0.16 115.15 120.03 3ise h HIS 28 Ca 0.11 0.03 0.02 0.00 -1.16 0.00 0.00 60.37 59.37 3ise h HIS 28 Cb 0.17 -0.02 -0.06 0.00 1.06 0.00 0.00 27.41 28.56 3ise h HIS 28 CO -0.01 0.02 -0.53 1.03 0.86 0.00 0.00 177.93 179.30 3ise h SER 29 N 0.29 -1.65 0.19 2.45 0.87 0.12 -1.67 113.55 114.16 3ise h SER 29 Ca 0.28 0.19 -0.03 0.00 -1.23 0.00 0.00 61.79 61.00 3ise h SER 29 Cb 0.38 0.63 -0.00 0.00 -0.44 0.00 0.00 62.40 62.97 3ise h SER 29 CO -0.34 -0.50 -0.13 0.03 -0.53 0.00 0.00 176.83 175.35 3ise h ARG 30 N -0.64 0.00 0.37 2.24 -0.00 -0.80 -0.68 114.38 114.88 3ise h ARG 30 Ca 0.02 0.00 -0.02 0.00 -0.50 0.00 0.00 59.98 59.48 3ise h ARG 30 Cb 0.70 0.00 0.00 0.00 0.00 0.00 0.00 29.97 30.67 3ise h ARG 30 CO -0.37 0.13 -0.18 0.52 0.00 0.00 0.00 179.97 180.07 3ise h MET 31 N 0.00 -0.48 -0.97 0.04 2.86 -0.09 -0.33 114.93 115.96 3ise h MET 31 Ca -0.00 0.03 0.20 0.00 -2.06 0.00 0.00 59.70 57.87 3ise h MET 31 Cb 0.27 0.11 -0.09 0.00 0.06 0.00 0.00 31.60 31.95 3ise h MET 31 CO 0.02 -0.16 0.62 -1.49 1.06 0.00 0.00 176.91 176.95 3ise h TRP 32 N -0.83 0.82 -0.27 -0.22 6.55 -1.12 0.03 115.95 120.91 3ise h TRP 32 Ca -0.05 0.03 -0.13 0.00 0.95 0.00 0.00 58.89 59.69 3ise h TRP 32 Cb 0.53 -0.25 -0.00 0.00 -0.86 0.00 0.00 29.16 28.58 3ise h TRP 32 CO 0.02 0.19 -0.33 -0.91 -1.05 0.00 0.00 178.44 176.36 3ise h ASN 33 N 0.59 0.77 -0.97 -3.49 -0.26 -0.84 0.37 115.58 111.75 3ise h ASN 33 Ca 0.54 -0.49 0.04 0.00 -0.56 0.00 0.00 56.30 55.83 3ise h ASN 33 Cb 1.06 -0.22 -0.06 0.00 -1.06 0.00 0.00 38.32 38.05 3ise h ASN 33 CO -0.29 1.11 0.64 -0.78 -1.06 0.00 0.00 177.43 177.04 3ise h ASP 34 N 0.45 1.05 1.13 5.81 3.58 -0.23 -2.01 116.42 126.19 3ise h ASP 34 Ca 0.04 -0.01 0.00 0.00 0.42 0.00 0.00 57.03 57.48 3ise h ASP 34 Cb 0.91 -0.24 0.00 0.00 1.72 0.00 0.00 39.33 41.72 3ise h ASP 34 CO 0.08 0.72 0.00 0.79 -2.88 0.00 0.00 179.24 177.95 3ise n TRP 35 N -4.44 0.89 -0.21 0.28 8.01 -0.08 -4.86 117.44 117.03 3ise n TRP 35 Ca 0.13 0.30 0.00 0.00 -1.31 0.00 0.00 57.50 56.62 3ise n TRP 35 Cb 0.11 -0.99 0.00 0.00 -2.01 0.00 0.00 31.31 28.42 3ise n TRP 35 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.69 177.09 3ise n GLY 36 N 0.68 0.83 2.95 6.99 0.00 -0.70 -5.00 105.19 110.94 3ise n GLY 36 Ca 0.04 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.63 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 6.50 0.15 0.99 4.77 0.04 -4.58 117.00 124.86 3ise n LEU 37 Ca 0.00 -4.82 0.13 0.00 -0.03 0.00 0.00 56.01 51.29 3ise n LEU 37 Cb 0.00 -1.42 0.48 0.00 -2.33 0.00 0.00 43.42 40.14 3ise n LEU 37 CO 0.00 1.44 0.88 0.11 -1.33 0.00 0.00 177.39 178.49 3ise h LYS 38 N 5.74 0.00 0.17 3.23 1.57 -1.34 -2.12 116.57 123.82 3ise h LYS 38 Ca 0.33 0.00 -0.32 0.00 -1.87 0.00 0.00 60.65 58.78 3ise h LYS 38 Cb 0.64 0.00 0.01 0.00 0.08 0.00 0.00 32.23 32.96 3ise h LYS 38 CO 1.51 0.00 -1.56 -0.09 -0.57 0.00 0.00 179.45 178.74 3ise h ARG 39 N 0.00 0.36 -0.16 3.15 2.43 -1.65 -2.07 114.38 116.43 3ise h ARG 39 Ca 0.00 -0.61 -0.02 0.00 -0.81 0.00 0.00 59.98 58.53 3ise h ARG 39 Cb 0.52 0.23 -0.01 0.00 -0.42 0.00 0.00 29.97 30.29 3ise h ARG 39 CO 0.00 1.26 0.02 -0.07 -1.51 0.00 0.00 179.97 179.67 3ise h LEU 40 N 0.10 0.26 -0.63 3.80 3.38 -1.62 -2.14 115.31 118.46 3ise h LEU 40 Ca -0.27 -0.27 0.08 0.00 0.09 0.00 0.00 57.88 57.52 3ise h LEU 40 Cb 2.07 -0.07 -0.07 0.00 0.09 0.00 0.00 40.66 42.69 3ise h LEU 40 CO 0.20 0.46 0.28 1.23 0.09 0.00 0.00 178.44 180.70 3ise h GLY 41 N 0.05 0.90 0.87 0.83 0.00 -1.44 0.22 103.07 104.50 3ise h GLY 41 Ca 0.05 -0.17 -0.01 0.00 0.00 0.00 0.00 47.33 47.20 3ise h GLY 41 CO 0.00 0.03 0.05 0.00 0.00 0.00 0.00 176.54 176.63 3ise h ALA 42 N 1.40 0.15 -0.65 3.60 0.00 -1.42 -0.51 119.26 121.82 3ise h ALA 42 Ca 0.31 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 55.12 3ise h ALA 42 Cb 0.33 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 18.04 3ise h ALA 42 CO -0.26 -0.26 0.41 1.25 0.00 0.00 0.00 179.25 180.38 3ise h HIS 43 N 0.04 0.85 -0.32 0.00 6.17 -0.59 -2.37 115.15 118.93 3ise h HIS 43 Ca 0.04 0.01 -0.09 0.00 0.71 0.00 0.00 60.37 61.04 3ise h HIS 43 Cb 0.16 -0.28 -0.02 0.00 2.52 0.00 0.00 27.41 29.80 3ise h HIS 43 CO -0.02 0.56 -0.16 1.49 0.71 0.00 0.00 177.93 180.50 3ise h GLU 44 N 0.89 0.58 -0.50 5.26 4.57 -0.51 -2.15 114.58 122.72 3ise h GLU 44 Ca 0.24 -0.19 0.00 0.00 -1.18 0.00 0.00 59.36 58.23 3ise h GLU 44 Cb -0.06 -0.05 -0.02 0.00 -0.16 0.00 0.00 28.75 28.46 3ise h GLU 44 CO -0.05 0.72 0.33 -0.92 -1.18 0.00 0.00 179.01 177.91 3ise h TYR 45 N 0.52 0.63 -0.00 0.92 3.20 -0.67 -0.89 116.97 120.69 3ise h TYR 45 Ca 0.09 0.01 -0.16 0.00 3.14 0.00 0.00 58.73 61.81 3ise h TYR 45 Cb 0.58 -0.21 -0.02 0.00 1.54 0.00 0.00 36.73 38.62 3ise h TYR 45 CO 0.02 0.40 -0.77 0.45 -1.64 0.00 0.00 178.16 176.62 3ise h HIS 46 N 0.68 0.04 -0.47 -3.82 3.86 -0.90 -2.29 115.15 112.24 3ise h HIS 46 Ca 0.18 -0.02 -0.10 0.00 -1.16 0.00 0.00 60.37 59.27 3ise h HIS 46 Cb -0.08 -0.00 -0.02 0.00 1.06 0.00 0.00 27.41 28.37 3ise h HIS 46 CO 0.00 0.79 -0.11 0.93 0.86 0.00 0.00 177.93 180.39 3ise h GLU 47 N 0.02 0.87 -0.33 2.45 4.39 -0.97 -0.50 114.58 120.50 3ise h GLU 47 Ca -0.01 -0.30 -0.12 0.00 0.34 0.00 0.00 59.36 59.27 3ise h GLU 47 Cb 1.36 -0.07 -0.01 0.00 -0.10 0.00 0.00 28.75 29.93 3ise h GLU 47 CO 0.10 0.93 -0.30 1.03 -1.16 0.00 0.00 179.01 179.62 3ise h SER 48 N 0.78 0.72 -0.59 1.42 0.87 -1.07 -1.78 113.55 113.90 3ise h SER 48 Ca 0.13 -0.28 -0.09 0.00 -1.23 0.00 0.00 61.79 60.32 3ise h SER 48 Cb 0.62 -0.20 -0.02 0.00 -0.44 0.00 0.00 62.40 62.36 3ise h SER 48 CO 0.04 0.97 0.04 0.40 -0.53 0.00 0.00 176.83 177.74 3ise h ILE 49 N 0.59 1.26 -0.86 2.23 1.08 -1.19 -2.40 117.51 118.23 3ise h ILE 49 Ca 0.07 -1.09 0.01 0.00 -0.39 0.00 0.00 64.86 63.45 3ise h ILE 49 Cb 0.80 0.75 -0.04 0.00 -3.07 0.00 0.00 36.82 35.26 3ise h ILE 49 CO 0.07 0.40 0.56 0.44 -0.69 0.00 0.00 178.15 178.93 3ise h ASP 50 N 0.96 0.99 0.78 1.72 3.32 -0.72 -1.60 116.42 121.88 3ise h ASP 50 Ca 0.18 -0.03 -0.14 0.00 0.02 0.00 0.00 57.03 57.06 3ise h ASP 50 Cb 0.50 -0.25 -0.02 0.00 0.22 0.00 0.00 39.33 39.79 3ise h ASP 50 CO 0.02 0.72 -0.66 -0.33 -1.72 0.00 0.00 179.24 177.27 3ise h GLU 51 N 1.17 0.00 -0.53 3.56 4.39 -1.22 -1.87 114.58 120.08 3ise h GLU 51 Ca 0.31 0.00 -0.09 0.00 0.34 0.00 0.00 59.36 59.92 3ise h GLU 51 Cb -0.13 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 28.51 3ise h GLU 51 CO -0.07 0.66 -0.02 0.52 -1.16 0.00 0.00 179.01 178.94 3ise h MET 52 N 0.00 0.95 -0.58 2.33 2.86 -0.92 -1.70 114.93 117.86 3ise h MET 52 Ca -0.01 -0.31 -0.09 0.00 -2.06 0.00 0.00 59.70 57.23 3ise h MET 52 Cb 1.23 -0.08 -0.02 0.00 0.06 0.00 0.00 31.60 32.79 3ise h MET 52 CO 0.09 0.97 0.01 0.87 1.06 0.00 0.00 176.91 179.91 3ise h LYS 53 N 0.82 1.01 -0.82 1.72 1.57 -1.13 -1.80 116.57 117.93 3ise h LYS 53 Ca 0.15 -0.30 0.02 0.00 -1.87 0.00 0.00 60.65 58.65 3ise h LYS 53 Cb 0.56 -0.10 -0.05 0.00 0.08 0.00 0.00 32.23 32.72 3ise h LYS 53 CO 0.03 0.98 0.53 0.45 -0.57 0.00 0.00 179.45 180.88 3ise h HIS 54 N 0.93 1.00 -0.79 -1.35 3.86 -1.21 -1.84 115.15 115.75 3ise h HIS 54 Ca 0.17 0.03 -0.05 0.00 -1.16 0.00 0.00 60.37 59.36 3ise h HIS 54 Cb 0.52 -0.33 -0.03 0.00 1.06 0.00 0.00 27.41 28.62 3ise h HIS 54 CO 0.03 0.59 0.30 0.00 0.86 0.00 0.00 177.93 179.72 3ise h ALA 55 N 1.33 1.03 0.12 2.45 0.00 -0.84 -1.38 119.26 121.98 3ise h ALA 55 Ca 0.32 -0.21 -0.01 0.00 0.00 0.00 0.00 54.91 55.02 3ise h ALA 55 Cb -0.03 -0.31 0.00 0.00 0.00 0.00 0.00 17.79 17.45 3ise h ALA 55 CO -0.10 0.67 -0.06 0.22 0.00 0.00 0.00 179.25 179.99 3ise h ASP 56 N 1.16 -0.14 -0.93 0.00 1.82 -1.10 0.13 116.42 117.37 3ise h ASP 56 Ca 0.26 0.00 0.10 0.00 -0.39 0.00 0.00 57.03 57.01 3ise h ASP 56 Cb 0.24 0.04 -0.08 0.00 0.68 0.00 0.00 39.33 40.21 3ise h ASP 56 CO -0.02 -0.10 0.57 0.11 -1.61 0.00 0.00 179.24 178.19 3ise h LYS 57 N -0.17 0.90 -0.19 0.28 1.79 -0.93 -1.88 116.57 116.37 3ise h LYS 57 Ca -0.02 -0.05 -0.05 0.00 -2.18 0.00 0.00 60.65 58.35 3ise h LYS 57 Cb 0.13 -0.20 -0.01 0.00 -1.58 0.00 0.00 32.23 30.57 3ise h LYS 57 CO 0.03 0.60 -0.06 -0.07 -1.08 0.00 0.00 179.45 178.86 3ise h LEU 58 N 0.93 0.39 -0.96 2.94 3.38 -0.69 -2.45 115.31 118.85 3ise h LEU 58 Ca 0.45 -0.38 0.08 0.00 0.09 0.00 0.00 57.88 58.12 3ise h LEU 58 Cb 0.41 -0.11 -0.07 0.00 0.09 0.00 0.00 40.66 40.98 3ise h LEU 58 CO -0.25 0.69 0.61 0.40 0.09 0.00 0.00 178.44 179.98 3ise h ILE 59 N 0.09 1.03 -0.25 1.22 2.04 -0.33 -0.98 117.51 120.34 3ise h ILE 59 Ca 0.05 -0.37 -0.19 0.00 1.00 0.00 0.00 64.86 65.35 3ise h ILE 59 Cb 0.52 -0.14 0.00 0.00 -0.74 0.00 0.00 36.82 36.47 3ise h ILE 59 CO 0.02 0.20 -0.59 -0.33 0.00 0.00 0.00 178.15 177.45 3ise h GLU 60 N 1.07 0.82 -0.06 2.37 5.08 -1.19 -2.41 114.58 120.27 3ise h GLU 60 Ca 0.43 -0.55 -0.01 0.00 -1.00 0.00 0.00 59.36 58.24 3ise h GLU 60 Cb 0.25 0.07 -0.00 0.00 0.50 0.00 0.00 28.75 29.57 3ise h GLU 60 CO -0.20 1.17 0.02 -0.09 -1.00 0.00 0.00 179.01 178.91 3ise h ARG 61 N 0.62 0.10 -0.55 2.33 9.65 -1.04 0.80 114.38 126.29 3ise h ARG 61 Ca 0.00 -0.02 0.10 0.00 -1.10 0.00 0.00 59.98 58.96 3ise h ARG 61 Cb 1.19 -0.01 -0.08 0.00 -1.39 0.00 0.00 29.97 29.68 3ise h ARG 61 CO 0.13 0.29 0.09 0.82 2.80 0.00 0.00 179.97 184.09 3ise h ILE 62 N -0.11 0.65 -0.17 1.20 2.04 -1.14 0.23 117.51 120.22 3ise h ILE 62 Ca 0.02 -0.07 -0.08 0.00 1.00 0.00 0.00 64.86 65.72 3ise h ILE 62 Cb 0.23 0.41 -0.01 0.00 -0.74 0.00 0.00 36.82 36.71 3ise h ILE 62 CO -0.00 0.04 -0.27 -0.07 0.00 0.00 0.00 178.15 177.85 3ise h LEU 63 N 0.22 0.31 -0.79 1.44 4.07 -1.15 -1.55 115.31 117.86 3ise h LEU 63 Ca 0.29 -0.10 -0.13 0.00 0.08 0.00 0.00 57.88 58.02 3ise h LEU 63 Cb 0.42 -0.09 -0.02 0.00 1.08 0.00 0.00 40.66 42.06 3ise h LEU 63 CO -0.39 0.58 -0.58 0.15 -1.08 0.00 0.00 178.44 177.13 3ise h PHE 64 N 0.28 0.12 -0.00 1.13 3.57 0.98 -2.00 116.94 121.02 3ise h PHE 64 Ca 0.04 -0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.50 3ise h PHE 64 Cb 0.63 -0.02 0.00 0.00 2.79 0.00 0.00 35.95 39.35 3ise h PHE 64 CO 0.01 0.65 -0.02 1.28 -2.23 0.00 0.00 178.31 178.00 3ise n LEU 65 N -3.87 0.40 -0.05 0.59 4.77 0.64 -4.91 117.00 114.57 3ise n LEU 65 Ca -0.02 -0.07 -0.01 0.00 -0.03 0.00 0.00 56.01 55.89 3ise n LEU 65 Cb 0.59 -0.07 -0.00 0.00 -2.33 0.00 0.00 43.42 41.61 3ise n LEU 65 CO 0.42 0.07 -0.01 -0.62 -1.33 0.00 0.00 177.39 175.93 3ise n GLU 66 N -0.79 -0.25 -0.62 3.23 1.02 -0.66 -3.58 120.64 119.00 3ise n GLU 66 Ca 0.20 0.19 -0.06 0.00 -0.02 0.00 0.00 57.16 57.47 3ise n GLU 66 Cb 0.21 -3.48 0.04 0.00 -0.02 0.00 0.00 31.44 28.18 3ise n GLU 66 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3ise n GLY 67 N -2.52 -0.62 3.11 0.62 0.00 -0.74 -4.99 105.19 100.05 3ise n GLY 67 Ca -0.01 -1.77 -0.34 0.00 0.00 0.00 0.00 46.02 43.91 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 4.17 0.44 0.99 1.43 -1.26 -4.33 118.68 120.12 3ise s LEU 68 Ca 0.16 -1.60 -0.26 0.00 -1.03 0.00 0.00 54.13 51.41 3ise s LEU 68 Cb -0.01 -1.67 -0.09 0.00 0.03 0.00 0.00 46.19 44.45 3ise s LEU 68 CO 0.11 -0.31 1.43 -2.65 0.23 0.00 0.00 176.35 175.16 3ise n PRO 69 N 4.50 2.30 -3.69 1.29 -0.02 -1.26 -4.93 135.00 133.18 3ise n PRO 69 Ca -0.08 0.82 -0.37 0.00 -2.02 0.00 0.00 63.50 61.84 3ise n PRO 69 Cb 0.42 -2.62 -0.10 0.00 -0.02 0.00 0.00 33.50 31.18 3ise n PRO 69 CO 0.00 0.00 0.00 1.21 1.98 0.00 0.00 175.50 178.69 3ise s ASN 70 N -0.42 5.38 0.00 2.55 2.47 -1.26 -4.88 114.94 118.78 3ise s ASN 70 Ca 0.60 -2.52 0.24 0.00 0.42 0.00 0.00 52.86 51.60 3ise s ASN 70 Cb -0.46 -1.89 0.57 0.00 -1.45 0.00 0.00 41.25 38.03 3ise s ASN 70 CO 0.58 -0.46 1.47 0.18 -3.72 0.00 0.00 177.10 175.15 3ise n LEU 71 N 3.97 2.51 0.10 3.21 4.32 -1.26 -4.31 117.00 125.54 3ise n LEU 71 Ca 0.04 -0.97 -0.16 0.00 -0.02 0.00 0.00 56.01 54.90 3ise n LEU 71 Cb 0.40 -0.10 -0.11 0.00 -1.62 0.00 0.00 43.42 41.98 3ise n LEU 71 CO 0.35 0.49 0.01 -0.61 -1.22 0.00 0.00 177.39 176.40 3ise h GLN 72 N 3.55 0.34 -6.05 3.23 5.75 -2.01 -3.45 115.11 116.46 3ise h GLN 72 Ca 0.00 -0.50 -0.56 0.00 -0.15 0.00 0.00 58.65 57.44 3ise h GLN 72 Cb 0.77 0.17 -0.05 0.00 1.07 0.00 0.00 27.48 29.44 3ise h GLN 72 CO 0.00 1.20 0.02 -0.51 -2.65 0.00 0.00 178.83 176.89 3ise s ASP 73 N -7.17 6.97 -0.24 -0.69 1.01 -1.26 -5.04 116.67 110.25 3ise s ASP 73 Ca -0.05 1.16 -0.01 0.00 0.71 0.00 0.00 52.55 54.36 3ise s ASP 73 Cb 0.07 -2.38 0.07 0.00 1.01 0.00 0.00 42.92 41.70 3ise s ASP 73 CO 0.88 0.02 0.03 -0.22 0.21 0.00 0.00 175.17 176.09 3ise s LEU 74 N 0.21 1.96 0.00 1.23 2.96 -1.26 -4.93 118.68 118.85 3ise s LEU 74 Ca 0.33 -1.20 0.00 0.00 -0.22 0.00 0.00 54.13 53.04 3ise s LEU 74 Cb -0.18 -0.86 0.00 0.00 0.50 0.00 0.00 46.19 45.65 3ise s LEU 74 CO 0.17 -0.32 0.00 0.61 -1.32 0.00 0.00 176.35 175.49 3ise n GLY 75 N 4.87 -2.41 3.62 7.98 0.00 -1.26 -4.94 105.19 113.04 3ise n GLY 75 Ca -0.07 -1.38 -0.41 0.00 0.00 0.00 0.00 46.02 44.15 3ise n GLY 75 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3ise s LYS 76 N -0.90 4.02 0.30 1.61 2.20 -1.26 -4.97 119.74 120.74 3ise s LYS 76 Ca 0.00 0.49 -0.29 0.00 -0.36 0.00 0.00 55.97 55.81 3ise s LYS 76 Cb 0.00 -3.69 -0.10 0.00 -1.51 0.00 0.00 37.83 32.53 3ise s LYS 76 CO 0.00 -0.52 1.35 -0.51 -0.36 0.00 0.00 175.35 175.31 3ise s LEU 77 N 2.63 4.41 -1.07 5.43 1.02 -1.26 -4.99 118.68 124.86 3ise s LEU 77 Ca 0.27 2.67 -0.07 0.00 0.02 0.00 0.00 54.13 57.03 3ise s LEU 77 Cb -0.15 -3.64 0.27 0.00 0.02 0.00 0.00 46.19 42.69 3ise s LEU 77 CO 0.10 -0.59 1.07 0.18 0.02 0.00 0.00 176.35 177.13 3ise n LEU 78 N 1.36 5.28 -4.71 1.79 4.77 -1.26 -5.06 117.00 119.17 3ise n LEU 78 Ca 0.02 -5.07 -0.42 0.00 -0.03 0.00 0.00 56.01 50.51 3ise n LEU 78 Cb 0.41 -1.38 -0.03 0.00 -2.33 0.00 0.00 43.42 40.09 3ise n LEU 78 CO 0.60 1.42 0.63 -0.63 -1.33 0.00 0.00 177.39 178.08 3ise s ILE 79 N -1.41 4.90 0.56 -0.08 -1.09 -1.26 -4.75 121.20 118.07 3ise s ILE 79 Ca 0.30 1.95 0.03 0.00 -2.23 0.00 0.00 60.65 60.70 3ise s ILE 79 Cb -0.08 -4.27 0.05 0.00 -1.58 0.00 0.00 42.46 36.58 3ise s ILE 79 CO -0.08 0.17 0.77 -0.83 -1.23 0.00 0.00 174.94 173.75 3ise s GLY 80 N 0.97 1.83 0.00 6.18 0.00 -1.26 -4.99 107.32 110.05 3ise s GLY 80 Ca 0.49 -1.52 0.08 0.00 0.00 0.00 0.00 44.72 43.77 3ise s GLY 80 CO 0.26 -1.20 0.59 -1.84 0.00 0.00 0.00 173.10 170.91 3ise n GLU 81 N -2.32 2.01 -4.24 2.90 0.28 -1.26 -4.82 120.64 113.19 3ise n GLU 81 Ca 0.10 -0.59 -0.16 0.00 -0.16 0.00 0.00 57.16 56.35 3ise n GLU 81 Cb 0.60 -1.04 -0.08 0.00 1.43 0.00 0.00 31.44 32.34 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 -1.16 1.06 0.20 -1.84 2.20 -1.26 -5.03 114.94 109.12 3ise s ASN 82 Ca 0.07 -1.60 -0.12 0.00 -0.94 0.00 0.00 52.86 50.28 3ise s ASN 82 Cb 0.07 0.50 0.13 0.00 -2.00 0.00 0.00 41.25 39.94 3ise s ASN 82 CO 0.20 -1.00 1.87 0.74 -2.94 0.00 0.00 177.10 175.96 3ise h THR 83 N 2.31 1.18 -0.05 0.54 2.02 -1.99 -0.30 112.91 116.61 3ise h THR 83 Ca -0.29 -0.32 -0.09 0.00 0.77 0.00 0.00 66.41 66.48 3ise h THR 83 Cb 1.24 0.17 -0.01 0.00 -1.74 0.00 0.00 68.15 67.81 3ise h THR 83 CO 0.42 0.17 -0.40 -0.61 0.37 0.00 0.00 175.52 175.48 3ise h GLN 84 N 0.92 0.11 0.02 6.66 4.15 -2.00 -1.82 115.11 123.16 3ise h GLN 84 Ca 0.25 -0.05 -0.24 0.00 0.77 0.00 0.00 58.65 59.38 3ise h GLN 84 Cb -0.10 -0.00 0.01 0.00 0.21 0.00 0.00 27.48 27.59 3ise h GLN 84 CO -0.05 0.50 -1.01 0.93 -1.93 0.00 0.00 178.83 177.27 3ise h GLU 85 N 0.10 0.46 -0.57 1.69 5.08 -1.80 -2.14 114.58 117.40 3ise h GLU 85 Ca 0.01 -0.52 -0.10 0.00 -1.00 0.00 0.00 59.36 57.74 3ise h GLU 85 Cb 0.75 0.15 -0.02 0.00 0.50 0.00 0.00 28.75 30.13 3ise h GLU 85 CO 0.06 1.17 -0.05 0.52 -1.00 0.00 0.00 179.01 179.70 3ise h MET 86 N 0.25 1.04 0.21 2.33 2.86 -0.86 0.56 114.93 121.32 3ise h MET 86 Ca -0.10 -0.36 -0.01 0.00 -2.06 0.00 0.00 59.70 57.17 3ise h MET 86 Cb 1.65 -0.08 0.00 0.00 0.06 0.00 0.00 31.60 33.24 3ise h MET 86 CO 0.18 1.05 -0.10 -0.07 1.06 0.00 0.00 176.91 179.03 3ise h LEU 87 N 0.92 -0.24 -1.74 1.22 3.38 -1.34 -2.23 115.31 115.28 3ise h LEU 87 Ca 0.15 -0.20 0.20 0.00 0.09 0.00 0.00 57.88 58.12 3ise h LEU 87 Cb 0.62 0.06 -0.05 0.00 0.09 0.00 0.00 40.66 41.38 3ise h LEU 87 CO 0.04 0.08 0.55 -0.61 0.09 0.00 0.00 178.44 178.59 3ise h GLN 88 N -0.59 0.22 -0.12 1.13 5.75 -1.24 -0.43 115.11 119.84 3ise h GLN 88 Ca -0.03 -0.01 -0.05 0.00 -0.15 0.00 0.00 58.65 58.40 3ise h GLN 88 Cb 0.43 -0.05 -0.00 0.00 1.07 0.00 0.00 27.48 28.93 3ise h GLN 88 CO 0.05 0.15 -0.13 0.00 -2.65 0.00 0.00 178.83 176.24 3ise h ASP 90 N -0.10 1.05 0.29 0.00 3.32 -0.78 -1.44 116.42 118.77 3ise h ASP 90 Ca 0.02 -0.10 -0.01 0.00 0.02 0.00 0.00 57.03 56.96 3ise h ASP 90 Cb 0.66 -0.27 -0.00 0.00 0.22 0.00 0.00 39.33 39.94 3ise h ASP 90 CO 0.03 0.84 -0.18 0.25 -1.72 0.00 0.00 179.24 178.47 3ise h LEU 91 N 1.18 -0.44 -0.57 1.55 5.85 -1.04 -0.75 115.31 121.09 3ise h LEU 91 Ca 0.30 0.03 0.12 0.00 0.84 0.00 0.00 57.88 59.16 3ise h LEU 91 Cb 0.02 0.13 -0.10 0.00 0.37 0.00 0.00 40.66 41.08 3ise h LEU 91 CO -0.05 -0.28 -0.01 0.78 -0.34 0.00 0.00 178.44 178.54 3ise h ASN 92 N -0.45 -0.26 -0.63 1.25 2.35 -1.02 0.25 115.58 117.07 3ise h ASN 92 Ca -0.03 0.14 0.04 0.00 -0.55 0.00 0.00 56.30 55.90 3ise h ASN 92 Cb 0.37 0.25 -0.05 0.00 0.05 0.00 0.00 38.32 38.95 3ise h ASN 92 CO 0.03 -0.10 0.37 0.25 -1.65 0.00 0.00 177.43 176.34 3ise h LEU 93 N 0.11 0.59 -0.67 1.61 5.85 -0.97 -1.67 115.31 120.16 3ise h LEU 93 Ca 0.29 0.01 -0.14 0.00 0.84 0.00 0.00 57.88 58.88 3ise h LEU 93 Cb 0.46 -0.11 -0.01 0.00 0.37 0.00 0.00 40.66 41.37 3ise h LEU 93 CO -0.49 0.40 -0.58 -0.33 -0.34 0.00 0.00 178.44 177.10 3ise h GLU 94 N 0.72 0.27 -0.47 1.25 4.39 -0.43 -1.28 114.58 119.02 3ise h GLU 94 Ca 0.27 -0.18 -0.06 0.00 0.34 0.00 0.00 59.36 59.73 3ise h GLU 94 Cb 0.08 0.02 -0.02 0.00 -0.10 0.00 0.00 28.75 28.73 3ise h GLU 94 CO -0.13 0.77 0.06 -0.07 -1.16 0.00 0.00 179.01 178.48 3ise h LEU 95 N 0.20 0.69 -0.62 1.33 3.38 -0.02 -1.09 115.31 119.18 3ise h LEU 95 Ca -0.00 -0.13 -0.15 0.00 0.09 0.00 0.00 57.88 57.69 3ise h LEU 95 Cb 1.07 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 41.63 3ise h LEU 95 CO 0.09 0.72 -0.57 0.50 0.09 0.00 0.00 178.44 179.27 3ise h LYS 96 N 0.70 0.36 -0.14 1.13 1.63 -1.18 -2.97 116.57 116.10 3ise h LYS 96 Ca 0.15 -0.23 -0.15 0.00 -0.85 0.00 0.00 60.65 59.57 3ise h LYS 96 Cb 0.34 0.03 0.00 0.00 -0.60 0.00 0.00 32.23 32.00 3ise h LYS 96 CO 0.01 0.83 -0.48 0.00 -3.45 0.00 0.00 179.45 176.36 3ise h ALA 97 N 1.12 0.25 -0.39 5.00 0.00 -0.56 -2.97 119.26 121.71 3ise h ALA 97 Ca 0.00 -0.49 0.08 0.00 0.00 0.00 0.00 54.91 54.50 3ise h ALA 97 Cb 1.08 -0.02 -0.08 0.00 0.00 0.00 0.00 17.79 18.77 3ise h ALA 97 CO 0.10 0.41 -0.15 1.15 0.00 0.00 0.00 179.25 180.76 3ise h THR 98 N 0.22 0.50 -0.19 0.00 2.02 -1.29 -0.72 112.91 113.44 3ise h THR 98 Ca -0.02 0.00 0.03 0.00 0.77 0.00 0.00 66.41 67.19 3ise h THR 98 Cb 1.11 0.50 -0.03 0.00 -1.74 0.00 0.00 68.15 67.99 3ise h THR 98 CO 0.10 0.00 0.01 0.50 0.37 0.00 0.00 175.52 176.50 3ise h LYS 99 N -0.08 0.08 -0.05 6.66 3.64 -1.49 -1.71 116.57 123.62 3ise h LYS 99 Ca 0.19 -0.00 -0.09 0.00 -1.27 0.00 0.00 60.65 59.47 3ise h LYS 99 Cb 0.37 -0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 32.16 3ise h LYS 99 CO -0.44 0.05 -0.40 -0.44 -2.27 0.00 0.00 179.45 175.95 3ise h ASP 100 N 0.08 0.12 -0.27 4.20 3.32 -1.34 -2.65 116.42 119.89 3ise h ASP 100 Ca 0.09 -0.05 0.00 0.00 0.02 0.00 0.00 57.03 57.09 3ise h ASP 100 Cb 0.10 -0.03 -0.01 0.00 0.22 0.00 0.00 39.33 39.60 3ise h ASP 100 CO -0.14 0.51 0.17 -0.07 -1.72 0.00 0.00 179.24 177.99 3ise h LEU 101 N 0.10 0.31 -0.40 1.55 -0.00 -0.75 -1.81 115.31 114.31 3ise h LEU 101 Ca 0.01 -0.03 0.00 0.00 -0.00 0.00 0.00 57.88 57.86 3ise h LEU 101 Cb 0.76 -0.08 -0.02 0.00 -0.00 0.00 0.00 40.66 41.32 3ise h LEU 101 CO 0.06 0.25 0.26 0.03 -0.00 0.00 0.00 178.44 179.04 3ise h ARG 102 N 0.35 0.53 -0.79 1.13 3.08 -1.10 -1.15 114.38 116.43 3ise h ARG 102 Ca 0.10 -0.04 0.02 0.00 0.07 0.00 0.00 59.98 60.13 3ise h ARG 102 Cb -0.01 -0.12 -0.04 0.00 0.08 0.00 0.00 29.97 29.88 3ise h ARG 102 CO -0.02 0.36 0.52 0.93 -1.07 0.00 0.00 179.97 180.69 3ise h GLU 103 N 0.54 1.00 -0.03 0.04 5.08 -1.37 -0.85 114.58 118.98 3ise h GLU 103 Ca 0.15 -0.06 -0.15 0.00 -1.00 0.00 0.00 59.36 58.29 3ise h GLU 103 Cb -0.05 -0.23 -0.01 0.00 0.50 0.00 0.00 28.75 28.96 3ise h GLU 103 CO -0.03 0.66 -0.67 0.00 -1.00 0.00 0.00 179.01 177.97 3ise h ALA 104 N 1.52 0.82 -0.10 3.43 0.00 -0.78 -2.47 119.26 121.67 3ise h ALA 104 Ca 0.30 -0.59 -0.12 0.00 0.00 0.00 0.00 54.91 54.49 3ise h ALA 104 Cb -0.06 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.65 3ise h ALA 104 CO -0.07 0.80 -0.41 0.82 0.00 0.00 0.00 179.25 180.38 3ise h ILE 105 N 0.10 1.39 -0.35 0.00 2.04 -0.54 -1.24 117.51 118.91 3ise h ILE 105 Ca -0.01 -1.75 0.08 0.00 1.00 0.00 0.00 64.86 64.17 3ise h ILE 105 Cb 1.20 2.22 -0.08 0.00 -0.74 0.00 0.00 36.82 39.41 3ise h ILE 105 CO 0.10 0.52 -0.22 0.58 0.00 0.00 0.00 178.15 179.13 3ise h VAL 106 N 0.01 0.40 0.04 1.67 2.07 -1.09 -1.30 116.25 118.06 3ise h VAL 106 Ca -0.02 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.49 3ise h VAL 106 Cb 1.05 0.40 0.00 0.00 -1.52 0.00 0.00 31.29 31.22 3ise h VAL 106 CO 0.09 0.00 -0.02 -0.74 0.02 0.00 0.00 177.57 176.91 3ise h HIS 107 N -0.17 -0.05 -0.87 1.57 -0.00 -1.30 -2.37 115.15 111.96 3ise h HIS 107 Ca 0.17 -0.00 0.21 0.00 -0.00 0.00 0.00 60.37 60.76 3ise h HIS 107 Cb 0.44 0.02 -0.06 0.00 -0.00 0.00 0.00 27.41 27.81 3ise h HIS 107 CO -0.43 0.00 0.59 0.00 -0.00 0.00 0.00 177.93 178.10 3ise h GLU 109 N 0.28 0.87 -0.51 0.00 4.57 -0.74 -0.01 114.58 119.04 3ise h GLU 109 Ca 0.44 -0.47 -0.09 0.00 -1.18 0.00 0.00 59.36 58.06 3ise h GLU 109 Cb 1.28 0.02 -0.02 0.00 -0.16 0.00 0.00 28.75 29.87 3ise h GLU 109 CO -0.12 1.11 -0.06 0.37 -1.18 0.00 0.00 179.01 179.13 3ise h GLN 110 N 0.66 0.90 -0.04 1.92 4.15 -0.69 -2.29 115.11 119.72 3ise h GLN 110 Ca 0.05 -0.29 0.00 0.00 0.77 0.00 0.00 58.65 59.18 3ise h GLN 110 Cb 0.96 -0.08 0.00 0.00 0.21 0.00 0.00 27.48 28.57 3ise h GLN 110 CO 0.09 0.93 0.00 1.33 -1.93 0.00 0.00 178.83 179.25 3ise n VAL 111 N -4.17 0.02 -1.72 2.39 0.24 -0.90 -4.95 118.33 109.23 3ise n VAL 111 Ca 0.02 -0.40 -0.06 0.00 -2.04 0.00 0.00 64.34 61.87 3ise n VAL 111 Cb 0.35 1.02 -0.01 0.00 -1.47 0.00 0.00 33.84 33.74 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 0.82 -0.16 -2.24 6.34 8.25 -0.78 -4.95 115.22 122.49 3ise n HIS 112 Ca 0.16 0.00 -0.43 0.00 -0.26 0.00 0.00 57.72 57.20 3ise n HIS 112 Cb 0.49 -1.62 0.00 0.00 1.12 0.00 0.00 29.99 29.98 3ise n HIS 112 CO 0.00 0.00 0.00 -3.47 0.64 0.00 0.00 176.34 173.51 3ise n ASP 113 N 0.96 4.76 0.11 0.41 2.03 -0.08 -4.80 116.55 119.94 3ise n ASP 113 Ca -0.06 -3.02 0.01 0.00 0.52 0.00 0.00 54.79 52.24 3ise n ASP 113 Cb 0.40 -1.55 0.34 0.00 -0.72 0.00 0.00 41.12 39.59 3ise n ASP 113 CO 0.00 0.00 0.00 1.88 -1.92 0.00 0.00 177.20 177.16 3ise h TYR 114 N 6.03 0.25 -0.23 -0.67 0.05 -1.93 -2.09 116.97 118.37 3ise h TYR 114 Ca 0.44 -0.04 -0.11 0.00 0.05 0.00 0.00 58.73 59.07 3ise h TYR 114 Cb 0.67 -0.07 -0.00 0.00 1.01 0.00 0.00 36.73 38.34 3ise h TYR 114 CO 1.30 0.44 -0.28 0.28 -1.05 0.00 0.00 178.16 178.86 3ise h VAL 115 N 0.21 1.32 0.00 -2.88 2.07 -1.95 -1.31 116.25 113.71 3ise h VAL 115 Ca 0.04 -1.46 -0.00 0.00 0.82 0.00 0.00 66.70 66.09 3ise h VAL 115 Cb 0.51 1.72 -0.00 0.00 -1.52 0.00 0.00 31.29 31.99 3ise h VAL 115 CO 0.03 0.45 -0.02 0.28 0.02 0.00 0.00 177.57 178.34 3ise h SER 116 N 0.30 0.00 0.30 0.57 0.02 -1.91 -2.39 113.55 110.44 3ise h SER 116 Ca 0.03 0.00 -0.16 0.00 -0.84 0.00 0.00 61.79 60.82 3ise h SER 116 Cb 0.84 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.38 3ise h SER 116 CO 0.07 0.02 -0.65 -0.09 -1.14 0.00 0.00 176.83 175.03 3ise h ARG 117 N 0.00 0.33 -0.06 3.45 2.43 -0.93 -2.60 114.38 117.00 3ise h ARG 117 Ca -0.00 -0.24 -0.01 0.00 -0.81 0.00 0.00 59.98 58.91 3ise h ARG 117 Cb 0.04 0.04 -0.00 0.00 -0.42 0.00 0.00 29.97 29.63 3ise h ARG 117 CO 0.00 0.87 -0.01 0.22 -1.51 0.00 0.00 179.97 179.54 3ise h ASP 118 N 0.24 0.11 -0.57 -3.80 3.58 -0.78 -0.90 116.42 114.30 3ise h ASP 118 Ca -0.01 -0.36 0.11 0.00 0.42 0.00 0.00 57.03 57.19 3ise h ASP 118 Cb 1.19 -0.03 -0.11 0.00 1.72 0.00 0.00 39.33 42.10 3ise h ASP 118 CO 0.11 0.45 -0.17 0.25 -2.88 0.00 0.00 179.24 177.00 3ise h LEU 119 N -0.22 -0.62 -0.28 2.28 6.46 -1.41 -1.74 115.31 119.78 3ise h LEU 119 Ca 0.02 0.18 -0.05 0.00 -0.12 0.00 0.00 57.88 57.91 3ise h LEU 119 Cb 0.40 0.39 -0.01 0.00 -0.73 0.00 0.00 40.66 40.71 3ise h LEU 119 CO 0.01 -0.21 -0.02 -0.07 -0.62 0.00 0.00 178.44 177.52 3ise h LEU 120 N -0.03 0.50 -1.78 2.25 3.38 -1.29 -1.88 115.31 116.47 3ise h LEU 120 Ca 0.27 -0.33 0.06 0.00 0.09 0.00 0.00 57.88 57.97 3ise h LEU 120 Cb 0.45 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 41.04 3ise h LEU 120 CO -0.61 0.71 0.26 0.11 0.09 0.00 0.00 178.44 179.01 3ise h LYS 121 N 0.28 0.27 -0.04 1.13 1.57 -0.86 0.56 116.57 119.47 3ise h LYS 121 Ca 0.08 -0.02 -0.01 0.00 -1.87 0.00 0.00 60.65 58.83 3ise h LYS 121 Cb 0.47 -0.06 -0.00 0.00 0.08 0.00 0.00 32.23 32.72 3ise h LYS 121 CO 0.02 0.18 -0.02 -0.44 -0.57 0.00 0.00 179.45 178.61 3ise h ASP 122 N 0.28 0.09 -0.44 0.86 3.32 -0.86 -1.68 116.42 118.00 3ise h ASP 122 Ca 0.17 -0.43 0.05 0.00 0.02 0.00 0.00 57.03 56.84 3ise h ASP 122 Cb 0.33 -0.03 -0.05 0.00 0.22 0.00 0.00 39.33 39.81 3ise h ASP 122 CO -0.03 0.50 0.17 0.40 -1.72 0.00 0.00 179.24 178.56 3ise h ILE 123 N -0.32 0.89 -0.28 0.35 2.04 -0.51 -2.58 117.51 117.09 3ise h ILE 123 Ca 0.01 -0.12 0.06 0.00 1.00 0.00 0.00 64.86 65.81 3ise h ILE 123 Cb 0.47 0.51 -0.08 0.00 -0.74 0.00 0.00 36.82 36.98 3ise h ILE 123 CO 0.01 0.06 -0.35 0.25 0.00 0.00 0.00 178.15 178.12 3ise h LEU 124 N 0.35 -1.15 -1.38 1.44 5.85 0.15 -0.06 115.31 120.52 3ise h LEU 124 Ca 0.20 0.18 0.06 0.00 0.84 0.00 0.00 57.88 59.16 3ise h LEU 124 Cb 0.17 0.51 -0.04 0.00 0.37 0.00 0.00 40.66 41.66 3ise h LEU 124 CO -0.19 -0.36 0.47 -0.08 -0.34 0.00 0.00 178.44 177.95 3ise h GLU 125 N -0.34 0.73 -0.09 1.25 4.81 -0.91 0.11 114.58 120.14 3ise h GLU 125 Ca 0.13 -0.04 -0.17 0.00 -0.13 0.00 0.00 59.36 59.15 3ise h GLU 125 Cb 0.56 -0.16 -0.01 0.00 0.63 0.00 0.00 28.75 29.77 3ise h GLU 125 CO -0.47 0.48 -0.66 1.03 -0.73 0.00 0.00 179.01 178.66 3ise h SER 126 N 0.75 0.42 0.72 1.04 0.87 -1.04 -1.62 113.55 114.68 3ise h SER 126 Ca 0.31 -0.26 -0.13 0.00 -1.23 0.00 0.00 61.79 60.49 3ise h SER 126 Cb 0.25 -0.12 -0.02 0.00 -0.44 0.00 0.00 62.40 62.07 3ise h SER 126 CO -0.10 0.96 -0.60 -0.33 -0.53 0.00 0.00 176.83 176.24 3ise h GLU 127 N 0.26 0.00 0.00 2.24 4.39 0.97 -1.95 114.58 120.48 3ise h GLU 127 Ca -0.02 0.00 -0.11 0.00 0.34 0.00 0.00 59.36 59.57 3ise h GLU 127 Cb 1.21 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.85 3ise h GLU 127 CO 0.11 0.60 -0.54 0.93 -1.16 0.00 0.00 179.01 178.94 3ise h GLU 128 N 0.00 0.00 -0.11 2.33 5.08 -0.51 -1.23 114.58 120.13 3ise h GLU 128 Ca -0.01 0.00 -0.12 0.00 -1.00 0.00 0.00 59.36 58.23 3ise h GLU 128 Cb 1.11 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.35 3ise h GLU 128 CO 0.08 0.54 -0.47 0.93 -1.00 0.00 0.00 179.01 179.09 3ise h GLU 129 N 0.00 0.29 -0.20 2.33 5.08 -0.98 -1.33 114.58 119.77 3ise h GLU 129 Ca -0.01 -0.15 -0.02 0.00 -1.00 0.00 0.00 59.36 58.18 3ise h GLU 129 Cb 1.04 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 30.29 3ise h GLU 129 CO 0.07 0.70 0.03 1.25 -1.00 0.00 0.00 179.01 180.06 3ise h HIS 130 N 0.23 0.35 -0.48 4.33 2.76 -0.78 -2.10 115.15 119.46 3ise h HIS 130 Ca 0.01 -0.05 0.09 0.00 -2.20 0.00 0.00 60.37 58.23 3ise h HIS 130 Cb 0.92 -0.10 -0.08 0.00 1.55 0.00 0.00 27.41 29.70 3ise h HIS 130 CO 0.02 0.47 -0.04 0.82 -1.30 0.00 0.00 177.93 177.90 3ise h ILE 131 N 0.12 0.59 -0.48 6.26 2.04 -1.03 -0.53 117.51 124.49 3ise h ILE 131 Ca 0.06 -0.03 0.08 0.00 1.00 0.00 0.00 64.86 65.98 3ise h ILE 131 Cb 0.31 0.51 -0.07 0.00 -0.74 0.00 0.00 36.82 36.84 3ise h ILE 131 CO 0.00 0.01 0.09 -0.78 0.00 0.00 0.00 178.15 177.47 3ise h ASP 132 N 0.07 -0.02 0.32 1.72 1.82 -1.04 -0.26 116.42 119.03 3ise h ASP 132 Ca 0.24 0.09 -0.01 0.00 -0.39 0.00 0.00 57.03 56.95 3ise h ASP 132 Cb 0.36 0.12 -0.00 0.00 0.68 0.00 0.00 39.33 40.49 3ise h ASP 132 CO -0.43 0.02 -0.18 0.22 -1.61 0.00 0.00 179.24 177.26 3ise h TYR 133 N 0.22 -0.47 0.10 0.28 3.20 -0.67 -1.83 116.97 117.80 3ise h TYR 133 Ca 0.24 -0.01 0.02 0.00 3.14 0.00 0.00 58.73 62.12 3ise h TYR 133 Cb 0.32 0.17 -0.04 0.00 1.54 0.00 0.00 36.73 38.72 3ise h TYR 133 CO -0.23 -0.29 -0.32 -0.07 -1.64 0.00 0.00 178.16 175.62 3ise h LEU 134 N -0.47 -0.92 -1.74 2.82 4.07 -0.50 -0.99 115.31 117.58 3ise h LEU 134 Ca -0.04 0.11 0.00 0.00 0.08 0.00 0.00 57.88 58.03 3ise h LEU 134 Cb 0.38 0.35 -0.01 0.00 1.08 0.00 0.00 40.66 42.46 3ise h LEU 134 CO 0.04 -0.40 0.16 -0.33 -1.08 0.00 0.00 178.44 176.84 3ise h GLU 135 N -0.53 0.33 -0.35 1.13 5.08 -1.10 -1.56 114.58 117.58 3ise h GLU 135 Ca 0.04 -0.02 -0.08 0.00 -1.00 0.00 0.00 59.36 58.29 3ise h GLU 135 Cb 0.57 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.73 3ise h GLU 135 CO -0.20 0.23 -0.11 1.15 -1.00 0.00 0.00 179.01 179.08 3ise h THR 136 N 0.34 1.28 0.07 1.13 2.02 -0.45 -1.25 112.91 116.05 3ise h THR 136 Ca 0.09 -1.19 0.00 0.00 0.77 0.00 0.00 66.41 66.08 3ise h THR 136 Cb -0.03 1.32 -0.01 0.00 -1.74 0.00 0.00 68.15 67.69 3ise h THR 136 CO -0.02 0.39 -0.08 1.56 0.37 0.00 0.00 175.52 177.75 3ise h GLN 137 N 0.49 -0.16 -0.66 6.66 1.08 -0.38 0.20 115.11 122.33 3ise h GLN 137 Ca 0.09 0.01 0.09 0.00 -1.45 0.00 0.00 58.65 57.39 3ise h GLN 137 Cb 0.63 0.04 -0.07 0.00 -0.05 0.00 0.00 27.48 28.02 3ise h GLN 137 CO 0.04 -0.11 0.30 -0.07 -0.95 0.00 0.00 178.83 178.04 3ise h LEU 138 N -0.17 0.35 -0.68 1.46 4.07 -1.28 -0.78 115.31 118.28 3ise h LEU 138 Ca 0.01 0.07 0.05 0.00 0.08 0.00 0.00 57.88 58.08 3ise h LEU 138 Cb 0.16 0.02 -0.05 0.00 1.08 0.00 0.00 40.66 41.87 3ise h LEU 138 CO -0.03 0.20 0.40 1.23 -1.08 0.00 0.00 178.44 179.17 3ise h GLY 139 N 0.51 1.00 0.71 0.83 0.00 -0.83 -2.90 103.07 102.38 3ise h GLY 139 Ca 0.33 -0.29 -0.01 0.00 0.00 0.00 0.00 47.33 47.36 3ise h GLY 139 CO -0.29 0.20 -0.00 1.41 0.00 0.00 0.00 176.54 177.86 3ise h LEU 140 N 0.76 0.10 -0.89 3.11 3.38 0.17 -1.60 115.31 120.34 3ise h LEU 140 Ca 0.29 -0.33 0.19 0.00 0.09 0.00 0.00 57.88 58.12 3ise h LEU 140 Cb 0.13 -0.03 -0.17 0.00 0.09 0.00 0.00 40.66 40.68 3ise h LEU 140 CO -0.15 0.40 -0.16 0.40 0.09 0.00 0.00 178.44 179.02 3ise h ILE 141 N -0.21 0.12 -0.64 1.22 2.04 -1.15 0.36 117.51 119.25 3ise h ILE 141 Ca 0.01 -0.00 -0.00 0.00 1.00 0.00 0.00 64.86 65.87 3ise h ILE 141 Cb 0.36 0.11 -0.03 0.00 -0.74 0.00 0.00 36.82 36.51 3ise h ILE 141 CO 0.00 0.00 0.39 1.56 0.00 0.00 0.00 178.15 180.10 3ise h GLN 142 N 0.01 0.86 0.13 2.37 1.08 -1.27 -0.61 115.11 117.69 3ise h GLN 142 Ca 0.45 -0.07 -0.29 0.00 -1.45 0.00 0.00 58.65 57.29 3ise h GLN 142 Cb 0.74 -0.19 0.00 0.00 -0.05 0.00 0.00 27.48 27.99 3ise h GLN 142 CO -0.89 0.60 -1.37 0.87 -0.95 0.00 0.00 178.83 177.10 3ise h LYS 143 N 0.88 0.27 0.00 1.46 1.57 0.56 -3.37 116.57 117.95 3ise h LYS 143 Ca 0.23 -0.47 0.00 0.00 -1.87 0.00 0.00 60.65 58.54 3ise h LYS 143 Cb -0.04 0.17 0.00 0.00 0.08 0.00 0.00 32.23 32.45 3ise h LYS 143 CO -0.04 1.19 -0.96 1.33 -0.57 0.00 0.00 179.45 180.39 3ise n VAL 144 N -3.51 0.00 0.00 0.50 0.24 0.32 -5.09 118.33 110.79 3ise n VAL 144 Ca -0.12 -0.23 0.00 0.00 -2.04 0.00 0.00 64.34 61.95 3ise n VAL 144 Cb 1.04 0.72 0.00 0.00 -1.47 0.00 0.00 33.84 34.12 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 1.46 1.04 0.29 7.63 0.00 -0.24 -4.43 105.19 110.94 3ise n GLY 145 Ca 0.01 -1.63 0.05 0.00 0.00 0.00 0.00 46.02 44.44 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 0.49 0.06 0.99 5.85 -1.92 -1.36 115.31 119.43 3ise h LEU 146 Ca 0.00 0.08 -0.23 0.00 0.84 0.00 0.00 57.88 58.57 3ise h LEU 146 Cb 0.00 0.00 0.02 0.00 0.37 0.00 0.00 40.66 41.05 3ise h LEU 146 CO 0.00 0.24 -0.94 -0.33 -0.34 0.00 0.00 178.44 177.07 3ise h GLU 147 N 0.61 0.52 -0.80 1.25 5.08 -1.93 -1.98 114.58 117.34 3ise h GLU 147 Ca 0.42 -0.65 0.05 0.00 -1.00 0.00 0.00 59.36 58.18 3ise h GLU 147 Cb 0.54 0.20 -0.05 0.00 0.50 0.00 0.00 28.75 29.94 3ise h GLU 147 CO -0.33 1.26 0.50 -0.91 -1.00 0.00 0.00 179.01 178.53 3ise h ASN 148 N 0.08 0.81 -0.40 1.42 2.35 -1.75 -0.17 115.58 117.91 3ise h ASN 148 Ca -0.13 0.01 -0.11 0.00 -0.55 0.00 0.00 56.30 55.51 3ise h ASN 148 Cb 1.64 -0.16 -0.02 0.00 0.05 0.00 0.00 38.32 39.83 3ise h ASN 148 CO 0.18 0.54 -0.16 0.22 -1.65 0.00 0.00 177.43 176.56 3ise h TYR 149 N 0.95 1.00 -0.24 1.19 3.20 -1.06 -1.88 116.97 120.12 3ise h TYR 149 Ca 0.34 -0.21 -0.16 0.00 3.14 0.00 0.00 58.73 61.83 3ise h TYR 149 Cb 0.09 -0.24 -0.01 0.00 1.54 0.00 0.00 36.73 38.11 3ise h TYR 149 CO -0.04 0.98 -0.50 -0.07 -1.64 0.00 0.00 178.16 176.89 3ise h LEU 150 N 0.78 0.75 -1.39 2.82 3.38 -1.13 -2.96 115.31 117.55 3ise h LEU 150 Ca 0.12 -0.38 0.02 0.00 0.09 0.00 0.00 57.88 57.73 3ise h LEU 150 Cb 0.70 -0.21 -0.03 0.00 0.09 0.00 0.00 40.66 41.20 3ise h LEU 150 CO 0.05 1.12 0.43 -0.61 0.09 0.00 0.00 178.44 179.52 3ise h GLN 151 N 0.53 0.79 0.00 1.13 4.15 -0.58 -0.18 115.11 120.95 3ise h GLN 151 Ca 0.02 -0.05 0.00 0.00 0.77 0.00 0.00 58.65 59.39 3ise h GLN 151 Cb 1.06 -0.18 0.00 0.00 0.21 0.00 0.00 27.48 28.57 3ise h GLN 151 CO 0.10 0.52 0.00 0.43 -1.93 0.00 0.00 178.83 177.95 3ise n SER 152 N -4.45 0.00 -0.25 -0.69 7.64 -0.75 -3.15 113.62 111.97 3ise n SER 152 Ca 0.07 -0.80 0.07 0.00 1.01 0.00 0.00 58.87 59.23 3ise n SER 152 Cb 0.09 -0.00 0.10 0.00 -1.01 0.00 0.00 64.21 63.39 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 -1.00 0.00 0.08 1.43 8.25 -0.09 -4.72 115.22 119.17 3ise n HIS 153 Ca 0.19 -0.73 -0.22 0.00 -0.26 0.00 0.00 57.72 56.70 3ise n HIS 153 Cb 0.09 -0.13 -0.14 0.00 1.12 0.00 0.00 29.99 30.93 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 0.08 0.48 -6.18 -0.41 2.07 -1.48 -2.80 114.93 106.69 3ise h MET 154 Ca -0.01 -0.71 -0.53 0.00 -2.07 0.00 0.00 59.70 56.39 3ise h MET 154 Cb 1.13 0.25 -0.07 0.00 -1.87 0.00 0.00 31.60 31.04 3ise h MET 154 CO 0.00 1.32 -0.56 -1.01 1.07 0.00 0.00 176.91 177.73 3ise s HIS 155 N -2.76 2.86 -2.91 -0.22 3.76 -1.26 -2.25 115.29 112.51 3ise s HIS 155 Ca -0.11 -0.23 0.25 0.00 -0.15 0.00 0.00 55.06 54.81 3ise s HIS 155 Cb 0.03 -1.44 0.35 0.00 1.11 0.00 0.00 32.58 32.63 3ise s HIS 155 CO 0.89 0.47 1.35 0.39 -0.85 0.00 0.00 174.74 176.99