#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1cww n PRO -4 N 0.00 2.83 -3.10 1.61 -0.02 -1.26 -4.93 135.00 130.13 1cww n PRO -4 Ca 0.00 -2.16 -0.37 0.00 -2.02 0.00 0.00 63.50 58.95 1cww n PRO -4 Cb 0.00 -2.92 -0.06 0.00 -0.02 0.00 0.00 33.50 30.50 1cww n PRO -4 CO 0.00 0.00 0.00 -1.17 1.98 0.00 0.00 175.50 176.31 1cww s LEU -3 N 0.99 4.42 0.02 2.45 2.96 -1.26 -4.93 118.68 123.33 1cww s LEU -3 Ca 0.55 1.45 0.00 0.00 -0.22 0.00 0.00 54.13 55.91 1cww s LEU -3 Cb 0.15 -3.44 0.00 0.00 0.50 0.00 0.00 46.19 43.40 1cww s LEU -3 CO -0.04 0.10 0.00 0.61 -1.32 0.00 0.00 176.35 175.70 1cww n GLY -2 N 1.02 -1.34 0.00 7.98 0.00 -1.26 -5.08 105.19 106.51 1cww n GLY -2 Ca -0.04 -1.52 0.00 0.00 0.00 0.00 0.00 46.02 44.47 1cww n GLY -2 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1cww n SER -1 N -1.27 0.00 -4.07 1.61 3.41 -1.26 -4.84 113.62 107.19 1cww n SER -1 Ca 0.00 -0.52 -0.23 0.00 -0.26 0.00 0.00 58.87 57.86 1cww n SER -1 Cb 0.04 0.00 0.13 0.00 -0.26 0.00 0.00 64.21 64.12 1cww n SER -1 CO 0.00 0.00 0.00 1.15 -0.16 0.00 0.00 175.04 176.03 1cww n MET 1 N 0.00 -0.45 -2.10 4.33 0.00 -1.17 -4.58 117.12 113.16 1cww n MET 1 Ca 0.00 -2.22 -0.41 0.00 0.00 0.00 0.00 57.70 55.07 1cww n MET 1 Cb 0.00 -0.82 -0.02 0.00 0.00 0.00 0.00 33.22 32.37 1cww n MET 1 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 175.97 176.31 1cww s ASP 2 N -4.91 6.75 0.33 3.17 -1.08 -1.26 -4.89 116.67 114.79 1cww s ASP 2 Ca 0.62 2.60 0.04 0.00 -0.52 0.00 0.00 52.55 55.30 1cww s ASP 2 Cb -0.03 -2.63 0.59 0.00 -1.46 0.00 0.00 42.92 39.39 1cww s ASP 2 CO 0.42 -0.61 1.85 0.00 0.52 0.00 0.00 175.17 177.36 1cww h ALA 3 N 4.70 1.34 -0.30 3.66 0.00 -1.97 0.35 119.26 127.04 1cww h ALA 3 Ca -0.46 -0.22 -0.04 0.00 0.00 0.00 0.00 54.91 54.18 1cww h ALA 3 Cb 1.22 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.86 1cww h ALA 3 CO 0.74 0.45 0.03 -0.22 0.00 0.00 0.00 179.25 180.25 1cww h LYS 4 N 0.47 0.51 0.24 0.00 3.11 -1.98 0.29 116.57 119.22 1cww h LYS 4 Ca 0.10 -0.15 -0.01 0.00 -2.81 0.00 0.00 60.65 57.78 1cww h LYS 4 Cb 0.38 -0.05 0.00 0.00 -1.00 0.00 0.00 32.23 31.56 1cww h LYS 4 CO 0.02 0.63 -0.12 0.00 -2.81 0.00 0.00 179.45 177.17 1cww h ALA 5 N 0.86 -0.33 -0.95 5.00 0.00 -1.74 -0.88 119.26 121.23 1cww h ALA 5 Ca 0.09 -0.17 0.15 0.00 0.00 0.00 0.00 54.91 54.99 1cww h ALA 5 Cb 0.38 0.13 -0.08 0.00 0.00 0.00 0.00 17.79 18.21 1cww h ALA 5 CO 0.01 -0.54 0.60 -0.09 0.00 0.00 0.00 179.25 179.23 1cww h ARG 6 N -0.61 0.74 -0.02 0.00 1.12 -0.25 -2.41 114.38 112.95 1cww h ARG 6 Ca -0.03 -0.04 -0.06 0.00 -1.11 0.00 0.00 59.98 58.73 1cww h ARG 6 Cb 0.44 -0.17 0.00 0.00 -0.01 0.00 0.00 29.97 30.24 1cww h ARG 6 CO 0.06 0.49 -0.23 -0.91 -3.11 0.00 0.00 179.97 176.27 1cww h ASN 7 N 0.76 0.24 -0.12 -3.80 2.35 -0.31 -1.89 115.58 112.81 1cww h ASN 7 Ca 0.49 -0.72 0.03 0.00 -0.55 0.00 0.00 56.30 55.56 1cww h ASN 7 Cb 0.74 -0.07 -0.00 0.00 0.05 0.00 0.00 38.32 39.03 1cww h ASN 7 CO -0.25 0.92 0.35 0.00 -1.65 0.00 0.00 177.43 176.80 1cww h LEU 9 N 0.00 0.00 0.00 0.00 5.85 -1.30 -3.35 115.31 116.52 1cww h LEU 9 Ca 0.06 0.00 -0.10 0.00 0.84 0.00 0.00 57.88 58.67 1cww h LEU 9 Cb 0.76 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.78 1cww h LEU 9 CO -0.00 0.36 -0.82 -0.07 -0.34 0.00 0.00 178.44 177.57 1cww h LEU 10 N -0.68 0.00 -1.21 2.25 3.38 -0.71 -3.30 115.31 115.04 1cww h LEU 10 Ca 0.00 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.89 1cww h LEU 10 Cb 0.04 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.78 1cww h LEU 10 CO 0.00 0.41 -0.32 -0.61 0.09 0.00 0.00 178.44 178.01 1cww h GLN 11 N 0.00 0.12 -1.78 1.13 4.15 0.14 -2.20 115.11 116.68 1cww h GLN 11 Ca -0.06 -0.04 -0.11 0.00 0.77 0.00 0.00 58.65 59.21 1cww h GLN 11 Cb 1.36 -0.01 -0.05 0.00 0.21 0.00 0.00 27.48 29.00 1cww h GLN 11 CO 0.04 0.44 0.14 0.72 -1.93 0.00 0.00 178.83 178.24 1cww n HIS 12 N -4.12 0.51 -0.02 3.99 8.25 -1.24 -4.44 115.22 118.15 1cww n HIS 12 Ca -0.02 -1.28 0.24 0.00 -0.26 0.00 0.00 57.72 56.40 1cww n HIS 12 Cb 0.39 -0.63 0.70 0.00 1.12 0.00 0.00 29.99 31.57 1cww n HIS 12 CO 0.00 0.00 0.00 -0.09 0.64 0.00 0.00 176.34 176.89 1cww h ARG 13 N 1.08 0.00 -0.13 -0.41 9.65 -1.61 0.78 114.38 123.74 1cww h ARG 13 Ca 0.10 0.00 0.04 0.00 -1.10 0.00 0.00 59.98 59.02 1cww h ARG 13 Cb 1.00 0.00 -0.01 0.00 -1.39 0.00 0.00 29.97 29.57 1cww h ARG 13 CO 0.25 0.00 0.10 1.49 2.80 0.00 0.00 179.97 184.61 1cww h GLU 14 N 0.00 0.00 0.00 0.20 4.81 -1.88 -2.85 114.58 114.86 1cww h GLU 14 Ca 0.30 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.53 1cww h GLU 14 Cb 1.52 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.90 1cww h GLU 14 CO -0.00 0.00 -0.48 0.00 -0.73 0.00 0.00 179.01 177.79 1cww n ALA 15 N -2.51 1.90 -1.00 2.92 0.00 0.19 -4.70 120.51 117.31 1cww n ALA 15 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1cww n ALA 15 Cb 0.22 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.67 1cww n ALA 15 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.50 177.39 1cww n LEU 16 N -1.19 0.00 0.21 0.00 -0.00 0.21 -0.37 117.00 115.85 1cww n LEU 16 Ca 0.00 0.26 0.16 0.00 -0.00 0.00 0.00 56.01 56.44 1cww n LEU 16 Cb 0.00 0.00 0.82 0.00 -0.00 0.00 0.00 43.42 44.24 1cww n LEU 16 CO 0.00 0.00 1.14 -0.08 -0.00 0.00 0.00 177.39 178.45 1cww h GLU 17 N 0.00 0.00 -0.52 1.96 4.81 -1.87 0.67 114.58 119.63 1cww h GLU 17 Ca 0.00 0.00 -0.11 0.00 -0.13 0.00 0.00 59.36 59.12 1cww h GLU 17 Cb 0.00 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 29.36 1cww h GLU 17 CO 0.00 0.00 -0.09 -0.22 -0.73 0.00 0.00 179.01 177.97 1cww h LYS 18 N 0.00 0.98 0.00 1.92 3.64 -1.76 -3.33 116.57 118.02 1cww h LYS 18 Ca 0.08 -0.36 -0.02 0.00 -1.27 0.00 0.00 60.65 59.08 1cww h LYS 18 Cb 0.43 -0.06 -0.00 0.00 -0.41 0.00 0.00 32.23 32.18 1cww h LYS 18 CO -0.00 1.03 -1.61 -0.25 -2.27 0.00 0.00 179.45 176.35 1cww n ASP 19 N -4.20 2.05 -4.62 4.20 8.00 0.50 -4.95 116.55 117.53 1cww n ASP 19 Ca 0.01 0.00 -0.43 0.00 0.71 0.00 0.00 54.79 55.08 1cww n ASP 19 Cb 0.39 1.52 -0.03 0.00 -0.02 0.00 0.00 41.12 42.98 1cww n ASP 19 CO 0.00 0.00 0.00 -0.51 -0.39 0.00 0.00 177.20 176.30 1cww s ILE 20 N -2.84 3.59 0.39 0.53 2.07 0.23 -4.98 121.20 120.18 1cww s ILE 20 Ca -0.05 0.64 0.08 0.00 -1.41 0.00 0.00 60.65 59.91 1cww s ILE 20 Cb 0.08 -3.66 -0.03 0.00 0.13 0.00 0.00 42.46 38.98 1cww s ILE 20 CO 0.53 -0.33 0.29 -0.75 -1.91 0.00 0.00 174.94 172.77 1cww s LYS 21 N 5.04 2.47 0.00 3.50 2.20 -1.26 -4.83 119.74 126.85 1cww s LYS 21 Ca 0.75 -1.57 0.00 0.00 -0.36 0.00 0.00 55.97 54.79 1cww s LYS 21 Cb -0.25 -2.28 0.00 0.00 -1.51 0.00 0.00 37.83 33.80 1cww s LYS 21 CO 0.31 -0.09 0.00 0.25 -0.36 0.00 0.00 175.35 175.47 1cww n THR 22 N -1.39 0.00 0.00 3.43 -2.24 -1.26 -4.68 114.28 108.13 1cww n THR 22 Ca 0.01 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.79 1cww n THR 22 Cb 0.62 -0.18 0.00 0.00 -2.10 0.00 0.00 70.33 68.67 1cww n THR 22 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 1cww n SER 23 N -0.06 0.00 -0.03 3.42 7.64 -1.26 0.37 113.62 123.69 1cww n SER 23 Ca 0.00 0.00 -0.16 0.00 1.01 0.00 0.00 58.87 59.72 1cww n SER 23 Cb 0.00 0.00 -0.09 0.00 -1.01 0.00 0.00 64.21 63.11 1cww n SER 23 CO 0.00 0.00 0.00 1.88 -3.01 0.00 0.00 175.04 173.91 1cww h TYR 24 N 0.00 0.65 -0.71 1.43 -1.99 -1.98 -1.22 116.97 113.15 1cww h TYR 24 Ca 0.00 -0.28 0.06 0.00 2.00 0.00 0.00 58.73 60.50 1cww h TYR 24 Cb 0.00 -0.10 -0.06 0.00 2.00 0.00 0.00 36.73 38.57 1cww h TYR 24 CO 0.00 1.05 0.41 0.82 -0.00 0.00 0.00 178.16 180.44 1cww h ILE 25 N 0.06 0.99 -0.04 -2.88 2.04 -1.18 0.61 117.51 117.11 1cww h ILE 25 Ca -0.03 -0.26 -0.13 0.00 1.00 0.00 0.00 64.86 65.44 1cww h ILE 25 Cb 1.10 0.17 -0.01 0.00 -0.74 0.00 0.00 36.82 37.34 1cww h ILE 25 CO 0.10 0.14 -0.57 -0.03 0.00 0.00 0.00 178.15 177.78 1cww h MET 26 N 0.75 0.12 -0.47 2.37 4.05 -0.14 -2.55 114.93 119.06 1cww h MET 26 Ca 0.32 -0.08 -0.07 0.00 -0.28 0.00 0.00 59.70 59.58 1cww h MET 26 Cb 0.18 0.01 -0.02 0.00 -0.80 0.00 0.00 31.60 30.97 1cww h MET 26 CO -0.18 0.66 -0.01 0.22 0.23 0.00 0.00 176.91 177.83 1cww h ASP 27 N 0.09 0.75 0.55 1.39 3.58 0.21 -0.86 116.42 122.13 1cww h ASP 27 Ca -0.00 -0.19 -0.08 0.00 0.42 0.00 0.00 57.03 57.18 1cww h ASP 27 Cb 1.03 -0.20 -0.01 0.00 1.72 0.00 0.00 39.33 41.87 1cww h ASP 27 CO 0.08 0.83 -0.39 0.45 -2.88 0.00 0.00 179.24 177.33 1cww h HIS 28 N 0.73 0.00 0.06 0.28 3.86 -0.74 -0.89 115.15 118.45 1cww h HIS 28 Ca 0.14 0.00 -0.24 0.00 -1.16 0.00 0.00 60.37 59.11 1cww h HIS 28 Cb 0.46 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 28.93 1cww h HIS 28 CO 0.02 0.39 -1.07 0.52 0.86 0.00 0.00 177.93 178.66 1cww h MET 29 N 0.00 0.28 -0.06 2.45 2.86 -0.88 -0.62 114.93 118.95 1cww h MET 29 Ca -0.00 -0.38 -0.10 0.00 -2.06 0.00 0.00 59.70 57.16 1cww h MET 29 Cb 0.77 0.13 0.00 0.00 0.06 0.00 0.00 31.60 32.56 1cww h MET 29 CO 0.05 1.12 -0.34 0.82 1.06 0.00 0.00 176.91 179.62 1cww h ILE 30 N 0.12 1.43 0.00 -1.22 1.08 -1.04 -2.55 117.51 115.33 1cww h ILE 30 Ca -0.09 -1.77 -0.03 0.00 -0.39 0.00 0.00 64.86 62.58 1cww h ILE 30 Cb 1.75 2.36 -0.00 0.00 -3.07 0.00 0.00 36.82 37.86 1cww h ILE 30 CO 0.17 0.51 -0.14 -1.28 -0.69 0.00 0.00 178.15 176.73 1cww h SER 31 N -0.15 0.00 0.59 1.72 0.87 -1.24 -0.20 113.55 115.14 1cww h SER 31 Ca -0.03 0.00 -0.10 0.00 -1.23 0.00 0.00 61.79 60.43 1cww h SER 31 Cb 1.00 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.95 1cww h SER 31 CO 0.07 0.14 -0.48 -0.78 -0.53 0.00 0.00 176.83 175.25 1cww h ASP 32 N 0.00 0.00 0.00 6.23 1.82 -0.93 -3.47 116.42 120.08 1cww h ASP 32 Ca -0.00 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.64 1cww h ASP 32 Cb 0.42 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.43 1cww h ASP 32 CO 0.02 0.48 0.00 0.61 -1.61 0.00 0.00 179.24 178.73 1cww n GLY 33 N 0.01 0.53 0.12 -0.78 0.00 -0.09 -4.94 105.19 100.05 1cww n GLY 33 Ca -0.01 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.81 1cww n GLY 33 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 173.32 174.06 1cww h PHE 34 N 0.00 0.68 -3.00 1.61 -1.00 -1.70 -3.44 116.94 110.09 1cww h PHE 34 Ca 0.00 -0.50 -0.63 0.00 2.81 0.00 0.00 57.97 59.66 1cww h PHE 34 Cb 0.00 -0.03 -0.09 0.00 3.61 0.00 0.00 35.95 39.44 1cww h PHE 34 CO 0.00 1.42 -0.42 -0.51 -1.61 0.00 0.00 178.31 177.19 1cww s LEU 35 N -7.30 4.32 0.00 1.54 1.43 -1.03 -5.03 118.68 112.61 1cww s LEU 35 Ca -0.07 0.47 0.01 0.00 -1.03 0.00 0.00 54.13 53.50 1cww s LEU 35 Cb 0.06 -2.20 0.03 0.00 0.03 0.00 0.00 46.19 44.11 1cww s LEU 35 CO 0.90 0.27 0.23 0.35 0.23 0.00 0.00 176.35 178.33 1cww n THR 36 N 2.74 0.00 0.23 5.49 -2.24 -1.26 -4.44 114.28 114.81 1cww n THR 36 Ca -0.16 -0.41 0.09 0.00 -2.27 0.00 0.00 64.05 61.30 1cww n THR 36 Cb 0.53 -1.15 0.58 0.00 -2.10 0.00 0.00 70.33 68.18 1cww n THR 36 CO 0.00 0.00 0.00 0.40 -0.57 0.00 0.00 175.07 174.90 1cww h ILE 37 N -0.31 0.78 -0.32 2.28 5.03 -1.98 -0.56 117.51 122.43 1cww h ILE 37 Ca -0.08 -0.82 -0.18 0.00 -0.12 0.00 0.00 64.86 63.66 1cww h ILE 37 Cb 0.30 1.50 -0.00 0.00 -3.03 0.00 0.00 36.82 35.59 1cww h ILE 37 CO 0.09 0.20 -0.50 0.28 -0.68 0.00 0.00 178.15 177.54 1cww h SER 38 N 0.00 0.98 -0.18 1.72 0.02 -1.99 0.86 113.55 114.96 1cww h SER 38 Ca -0.00 -0.50 -0.09 0.00 -0.84 0.00 0.00 61.79 60.36 1cww h SER 38 Cb 0.48 -0.28 -0.00 0.00 0.14 0.00 0.00 62.40 62.74 1cww h SER 38 CO 0.03 1.31 -0.23 -0.33 -1.14 0.00 0.00 176.83 176.46 1cww h GLU 39 N 0.70 0.48 -0.08 3.45 3.07 -1.75 -2.80 114.58 117.63 1cww h GLU 39 Ca 0.03 -0.27 0.00 0.00 -0.50 0.00 0.00 59.36 58.62 1cww h GLU 39 Cb 1.11 0.02 -0.00 0.00 -0.84 0.00 0.00 28.75 29.03 1cww h GLU 39 CO 0.11 0.85 0.05 1.49 -1.40 0.00 0.00 179.01 180.12 1cww h GLU 40 N 0.13 0.11 -0.41 2.33 4.81 -1.10 -2.67 114.58 117.78 1cww h GLU 40 Ca 0.02 -0.01 0.08 0.00 -0.13 0.00 0.00 59.36 59.33 1cww h GLU 40 Cb 0.79 -0.02 -0.08 0.00 0.63 0.00 0.00 28.75 30.07 1cww h GLU 40 CO 0.05 0.08 -0.10 1.49 -0.73 0.00 0.00 179.01 179.80 1cww h GLU 41 N 0.11 -0.00 0.65 1.92 4.57 -0.83 -0.25 114.58 120.74 1cww h GLU 41 Ca 0.03 0.00 -0.03 0.00 -1.18 0.00 0.00 59.36 58.18 1cww h GLU 41 Cb -0.00 0.00 -0.00 0.00 -0.16 0.00 0.00 28.75 28.58 1cww h GLU 41 CO -0.01 -0.00 -0.39 0.87 -1.18 0.00 0.00 179.01 178.31 1cww h LYS 42 N -0.00 -0.94 -0.97 1.92 1.57 -1.34 0.61 116.57 117.42 1cww h LYS 42 Ca 0.19 0.06 0.14 0.00 -1.87 0.00 0.00 60.65 59.18 1cww h LYS 42 Cb 0.30 0.21 -0.08 0.00 0.08 0.00 0.00 32.23 32.74 1cww h LYS 42 CO -0.42 -0.63 0.61 0.28 -0.57 0.00 0.00 179.45 178.73 1cww h VAL 43 N -0.98 0.85 0.00 0.50 2.07 -1.30 -0.87 116.25 116.53 1cww h VAL 43 Ca -0.08 -0.29 -0.19 0.00 0.82 0.00 0.00 66.70 66.96 1cww h VAL 43 Cb 0.78 -0.08 -0.02 0.00 -1.52 0.00 0.00 31.29 30.45 1cww h VAL 43 CO 0.09 0.16 -0.86 0.03 0.02 0.00 0.00 177.57 177.01 1cww h ARG 44 N 0.85 0.08 -0.72 1.57 3.08 -0.72 -3.28 114.38 115.25 1cww h ARG 44 Ca 0.50 -0.09 0.08 0.00 0.07 0.00 0.00 59.98 60.54 1cww h ARG 44 Cb 0.65 0.03 -0.07 0.00 0.08 0.00 0.00 29.97 30.66 1cww h ARG 44 CO -0.27 0.89 0.39 -0.91 -1.07 0.00 0.00 179.97 178.99 1cww h ASN 45 N 0.04 0.54 -3.74 7.04 -0.26 0.17 -3.42 115.58 115.96 1cww h ASN 45 Ca -0.03 0.05 -0.53 0.00 -0.56 0.00 0.00 56.30 55.23 1cww h ASN 45 Cb 1.49 -0.05 0.09 0.00 -1.06 0.00 0.00 38.32 38.79 1cww h ASN 45 CO 0.12 0.32 0.78 -1.61 -1.06 0.00 0.00 177.43 175.98 1cww s GLU 46 N -6.07 4.17 0.08 0.81 8.01 -1.11 -4.95 118.70 119.65 1cww s GLU 46 Ca -0.13 2.48 -0.12 0.00 0.01 0.00 0.00 54.97 57.22 1cww s GLU 46 Cb 0.18 -3.01 -0.22 0.00 -4.31 0.00 0.00 34.13 26.77 1cww s GLU 46 CO 0.77 -0.48 1.20 -1.35 0.01 0.00 0.00 175.26 175.40 1cww h PRO 47 N 3.69 0.62 -5.26 0.39 0.11 -1.89 -3.44 132.00 126.21 1cww h PRO 47 Ca -0.49 -0.70 -0.51 0.00 0.11 0.00 0.00 66.00 64.41 1cww h PRO 47 Cb 1.23 0.21 -0.14 0.00 0.11 0.00 0.00 31.00 32.41 1cww h PRO 47 CO 0.69 1.29 -0.60 0.95 -0.21 0.00 0.00 178.00 180.13 1cww s THR 48 N -3.23 1.23 0.64 -1.15 -4.23 -1.26 -4.99 115.64 102.66 1cww s THR 48 Ca -0.09 -2.00 0.28 0.00 -1.18 0.00 0.00 61.69 58.70 1cww s THR 48 Cb 0.07 -2.76 0.30 0.00 1.34 0.00 0.00 72.50 71.45 1cww s THR 48 CO 0.91 0.00 1.85 -0.61 -0.54 0.00 0.00 174.62 176.23 1cww h GLN 49 N 2.02 0.00 0.00 3.99 4.15 -1.95 -0.79 115.11 122.53 1cww h GLN 49 Ca -0.41 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.01 1cww h GLN 49 Cb 1.25 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.94 1cww h GLN 49 CO 0.70 0.00 0.00 0.94 -1.93 0.00 0.00 178.83 178.54 1cww n GLN 50 N -3.09 0.00 0.01 1.69 7.27 -1.26 -0.67 117.38 121.33 1cww n GLN 50 Ca 0.01 0.25 0.12 0.00 0.07 0.00 0.00 57.00 57.46 1cww n GLN 50 Cb 0.51 -0.81 0.24 0.00 2.41 0.00 0.00 30.24 32.60 1cww n GLN 50 CO 0.00 0.00 0.00 1.04 0.07 0.00 0.00 177.06 178.17 1cww n GLN 51 N -0.56 0.07 0.05 3.69 1.13 -1.20 -2.67 117.38 117.90 1cww n GLN 51 Ca 0.00 0.02 -0.12 0.00 -1.94 0.00 0.00 57.00 54.96 1cww n GLN 51 Cb 0.00 -1.54 -0.08 0.00 0.11 0.00 0.00 30.24 28.72 1cww n GLN 51 CO 0.00 0.00 0.00 -0.09 -1.44 0.00 0.00 177.06 175.53 1cww h ARG 52 N 0.00 -0.19 -0.28 -1.09 2.43 -1.13 0.21 114.38 114.34 1cww h ARG 52 Ca 0.00 0.01 -0.06 0.00 -0.81 0.00 0.00 59.98 59.12 1cww h ARG 52 Cb 0.56 0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 30.14 1cww h ARG 52 CO 0.00 0.26 -0.08 0.00 -1.51 0.00 0.00 179.97 178.64 1cww h ALA 53 N -0.09 0.38 -0.38 2.80 0.00 -1.04 -2.41 119.26 118.53 1cww h ALA 53 Ca -0.02 -0.28 0.08 0.00 0.00 0.00 0.00 54.91 54.68 1cww h ALA 53 Cb 0.53 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.20 1cww h ALA 53 CO 0.03 0.21 0.26 0.00 0.00 0.00 0.00 179.25 179.75 1cww h ALA 54 N 0.77 2.13 -0.45 0.00 0.00 -1.54 0.55 119.26 120.73 1cww h ALA 54 Ca 0.07 -0.01 -0.14 0.00 0.00 0.00 0.00 54.91 54.83 1cww h ALA 54 Cb 0.56 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 1cww h ALA 54 CO 0.03 -0.22 -0.26 1.98 0.00 0.00 0.00 179.25 180.78 1cww h MET 55 N 0.17 0.97 0.32 0.00 -1.53 -0.13 0.28 114.93 115.00 1cww h MET 55 Ca 0.17 -0.44 -0.02 0.00 -3.44 0.00 0.00 59.70 55.98 1cww h MET 55 Cb 0.47 -0.02 0.00 0.00 -0.55 0.00 0.00 31.60 31.50 1cww h MET 55 CO -0.03 1.11 -0.15 1.25 0.14 0.00 0.00 176.91 179.23 1cww h LEU 56 N 0.82 -0.36 -2.07 3.39 5.85 -0.50 0.17 115.31 122.61 1cww h LEU 56 Ca 0.10 -0.05 -0.01 0.00 0.84 0.00 0.00 57.88 58.75 1cww h LEU 56 Cb 0.84 0.09 -0.00 0.00 0.37 0.00 0.00 40.66 41.96 1cww h LEU 56 CO 0.07 -0.18 -0.07 0.40 -0.34 0.00 0.00 178.44 178.33 1cww h ILE 57 N -0.52 0.76 -0.01 4.05 2.04 -1.01 -2.17 117.51 120.64 1cww h ILE 57 Ca -0.04 -0.26 -0.26 0.00 1.00 0.00 0.00 64.86 65.29 1cww h ILE 57 Cb 0.39 1.16 0.02 0.00 -0.74 0.00 0.00 36.82 37.64 1cww h ILE 57 CO 0.07 0.07 -1.01 0.50 0.00 0.00 0.00 178.15 177.78 1cww h LYS 58 N 0.00 0.67 -0.01 2.37 3.64 0.19 -2.30 116.57 121.13 1cww h LYS 58 Ca -0.00 -0.71 0.02 0.00 -1.27 0.00 0.00 60.65 58.70 1cww h LYS 58 Cb 0.15 0.20 -0.03 0.00 -0.41 0.00 0.00 32.23 32.14 1cww h LYS 58 CO 0.01 1.29 -0.15 0.52 -2.27 0.00 0.00 179.45 178.85 1cww h MET 59 N 0.38 -0.23 -0.76 1.90 2.86 -0.02 -0.67 114.93 118.39 1cww h MET 59 Ca -0.12 0.02 -0.01 0.00 -2.06 0.00 0.00 59.70 57.53 1cww h MET 59 Cb 1.66 0.05 -0.04 0.00 0.06 0.00 0.00 31.60 33.34 1cww h MET 59 CO 0.20 -0.16 0.42 0.82 1.06 0.00 0.00 176.91 179.25 1cww h ILE 60 N -0.24 1.23 -0.13 -1.22 5.03 -1.59 -1.34 117.51 119.25 1cww h ILE 60 Ca 0.05 -0.56 0.04 0.00 -0.12 0.00 0.00 64.86 64.27 1cww h ILE 60 Cb 0.31 0.22 -0.01 0.00 -3.03 0.00 0.00 36.82 34.31 1cww h ILE 60 CO -0.15 0.25 0.10 0.25 -0.68 0.00 0.00 178.15 177.92 1cww h LEU 61 N 1.04 0.00 -3.72 1.44 5.85 -0.80 -1.38 115.31 117.74 1cww h LEU 61 Ca 0.27 0.00 -0.50 0.00 0.84 0.00 0.00 57.88 58.49 1cww h LEU 61 Cb 0.02 0.00 -0.32 0.00 0.37 0.00 0.00 40.66 40.73 1cww h LEU 61 CO -0.04 0.00 -0.24 1.17 -0.34 0.00 0.00 178.44 178.99 1cww n LYS 62 N -4.35 2.99 0.00 1.25 3.00 -0.31 -4.93 118.16 115.81 1cww n LYS 62 Ca 0.00 -3.74 0.00 0.00 -0.00 0.00 0.00 58.31 54.57 1cww n LYS 62 Cb 0.22 -2.18 0.00 0.00 0.00 0.00 0.00 35.03 33.07 1cww n LYS 62 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.40 178.57 1cww n LYS 63 N -0.85 1.57 -4.67 1.64 3.00 -0.52 -4.97 118.16 113.35 1cww n LYS 63 Ca 0.46 0.00 -0.30 0.00 -0.00 0.00 0.00 58.31 58.47 1cww n LYS 63 Cb 0.90 0.00 -0.09 0.00 0.00 0.00 0.00 35.03 35.84 1cww n LYS 63 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.40 176.89 1cww s ASP 64 N 1.00 3.82 0.60 3.14 1.11 -1.26 -3.04 116.67 122.04 1cww s ASP 64 Ca 0.00 -1.54 0.36 0.00 0.18 0.00 0.00 52.55 51.55 1cww s ASP 64 Cb 0.00 0.17 1.94 0.00 1.07 0.00 0.00 42.92 46.10 1cww s ASP 64 CO 0.00 -0.71 2.23 -0.55 1.18 0.00 0.00 175.17 177.33 1cww h ASN 65 N 1.58 0.00 -0.03 0.27 7.08 -1.91 -1.17 115.58 121.40 1cww h ASN 65 Ca -0.43 0.00 0.00 0.00 -3.08 0.00 0.00 56.30 52.79 1cww h ASN 65 Cb 1.28 0.00 -0.00 0.00 -2.08 0.00 0.00 38.32 37.52 1cww h ASN 65 CO 0.75 0.03 0.01 0.44 -2.08 0.00 0.00 177.43 176.58 1cww h ASP 66 N 0.00 0.01 1.00 6.14 3.32 -1.97 0.56 116.42 125.49 1cww h ASP 66 Ca -0.00 0.00 -0.11 0.00 0.02 0.00 0.00 57.03 56.94 1cww h ASP 66 Cb 0.14 -0.00 -0.02 0.00 0.22 0.00 0.00 39.33 39.67 1cww h ASP 66 CO 0.00 0.01 -0.52 0.28 -1.72 0.00 0.00 179.24 177.29 1cww h SER 67 N 0.02 0.00 -0.43 6.45 0.02 -1.79 -2.47 113.55 115.36 1cww h SER 67 Ca 0.01 0.00 -0.15 0.00 -0.84 0.00 0.00 61.79 60.81 1cww h SER 67 Cb 0.00 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.53 1cww h SER 67 CO -0.01 0.52 -0.31 0.22 -1.14 0.00 0.00 176.83 176.11 1cww h TYR 68 N 0.00 1.13 -0.02 3.45 3.20 -0.60 0.69 116.97 124.83 1cww h TYR 68 Ca -0.01 -0.31 -0.10 0.00 3.14 0.00 0.00 58.73 61.45 1cww h TYR 68 Cb 1.16 -0.25 -0.01 0.00 1.54 0.00 0.00 36.73 39.17 1cww h TYR 68 CO 0.00 1.14 -0.48 0.28 -1.64 0.00 0.00 178.16 177.46 1cww h VAL 69 N 0.80 1.35 -0.11 1.81 2.07 0.17 0.44 116.25 122.78 1cww h VAL 69 Ca 0.08 -1.67 -0.03 0.00 0.82 0.00 0.00 66.70 65.90 1cww h VAL 69 Cb 0.90 1.88 -0.00 0.00 -1.52 0.00 0.00 31.29 32.54 1cww h VAL 69 CO 0.08 0.48 -0.06 -1.28 0.02 0.00 0.00 177.57 176.82 1cww h SER 70 N 0.03 0.23 -0.86 0.57 0.87 -0.95 0.31 113.55 113.75 1cww h SER 70 Ca -0.00 -0.42 0.02 0.00 -1.23 0.00 0.00 61.79 60.15 1cww h SER 70 Cb 0.87 -0.06 -0.04 0.00 -0.44 0.00 0.00 62.40 62.72 1cww h SER 70 CO 0.06 0.60 0.57 0.15 -0.53 0.00 0.00 176.83 177.69 1cww h PHE 71 N -0.14 1.07 -0.21 2.24 3.57 0.78 0.23 116.94 124.47 1cww h PHE 71 Ca 0.02 0.03 0.01 0.00 3.53 0.00 0.00 57.97 61.56 1cww h PHE 71 Cb 0.52 -0.36 -0.02 0.00 2.79 0.00 0.00 35.95 38.88 1cww h PHE 71 CO 0.07 0.66 0.11 -0.92 -2.23 0.00 0.00 178.31 175.99 1cww h TYR 72 N 1.14 0.20 -0.99 0.41 3.20 0.17 -1.26 116.97 119.84 1cww h TYR 72 Ca 0.32 0.01 0.04 0.00 3.14 0.00 0.00 58.73 62.24 1cww h TYR 72 Cb -0.08 -0.06 -0.06 0.00 1.54 0.00 0.00 36.73 38.07 1cww h TYR 72 CO -0.00 0.12 0.65 -0.97 -1.64 0.00 0.00 178.16 176.32 1cww h ASN 73 N 0.23 1.08 -0.01 -2.11 -0.73 0.87 -1.21 115.58 113.71 1cww h ASN 73 Ca 0.08 -0.01 -0.05 0.00 1.87 0.00 0.00 56.30 58.20 1cww h ASN 73 Cb 0.01 -0.24 -0.01 0.00 0.27 0.00 0.00 38.32 38.35 1cww h ASN 73 CO -0.05 0.73 -0.12 0.00 -0.37 0.00 0.00 177.43 177.62 1cww h ALA 74 N 1.41 1.49 -0.59 1.57 0.00 0.17 -0.58 119.26 122.74 1cww h ALA 74 Ca 0.40 -0.20 -0.10 0.00 0.00 0.00 0.00 54.91 55.00 1cww h ALA 74 Cb 0.02 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.69 1cww h ALA 74 CO -0.13 0.36 -0.02 -0.07 0.00 0.00 0.00 179.25 179.39 1cww h LEU 75 N 0.25 1.04 -1.25 0.00 3.38 -0.10 -1.62 115.31 117.02 1cww h LEU 75 Ca 0.05 -0.31 -0.04 0.00 0.09 0.00 0.00 57.88 57.67 1cww h LEU 75 Cb 0.37 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 40.83 1cww h LEU 75 CO 0.02 1.11 -0.21 -0.07 0.09 0.00 0.00 178.44 179.38 1cww h LEU 76 N 0.96 0.00 -0.84 1.67 4.07 -0.93 0.31 115.31 120.55 1cww h LEU 76 Ca 0.17 0.00 -0.12 0.00 0.08 0.00 0.00 57.88 58.01 1cww h LEU 76 Cb 0.59 0.00 -0.02 0.00 1.08 0.00 0.00 40.66 42.31 1cww h LEU 76 CO 0.04 0.21 -0.57 0.45 -1.08 0.00 0.00 178.44 177.48 1cww h HIS 77 N 0.00 0.00 -0.70 1.13 3.86 -0.18 -3.29 115.15 115.98 1cww h HIS 77 Ca -0.00 0.00 -0.51 0.00 -1.16 0.00 0.00 60.37 58.70 1cww h HIS 77 Cb 0.68 0.00 -0.39 0.00 1.06 0.00 0.00 27.41 28.76 1cww h HIS 77 CO 0.00 0.57 -0.77 0.39 0.86 0.00 0.00 177.93 178.99 1cww n GLU 78 N -3.83 3.45 -1.35 2.45 -0.58 -0.91 -4.97 120.64 114.91 1cww n GLU 78 Ca -0.01 -4.09 -0.12 0.00 -0.42 0.00 0.00 57.16 52.52 1cww n GLU 78 Cb 0.58 -2.23 -0.05 0.00 -0.57 0.00 0.00 31.44 29.17 1cww n GLU 78 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1cww n GLY 79 N -0.75 1.23 2.78 0.62 0.00 -1.15 -4.90 105.19 103.02 1cww n GLY 79 Ca 0.42 -0.17 -0.37 0.00 0.00 0.00 0.00 46.02 45.90 1cww n GLY 79 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 1cww n TYR 80 N -2.44 3.09 0.58 1.61 4.01 0.11 -4.70 117.16 119.41 1cww n TYR 80 Ca -0.12 -2.64 0.12 0.00 -0.16 0.00 0.00 57.90 55.10 1cww n TYR 80 Cb 0.50 -0.95 0.45 0.00 -0.31 0.00 0.00 39.34 39.03 1cww n TYR 80 CO 0.00 0.00 0.00 0.36 -0.46 0.00 0.00 176.86 176.76 1cww n LYS 81 N -0.39 0.20 0.10 -0.72 -0.00 -1.25 -2.71 118.16 113.39 1cww n LYS 81 Ca 0.48 0.27 -0.23 0.00 -0.00 0.00 0.00 58.31 58.83 1cww n LYS 81 Cb 0.32 -1.78 -0.15 0.00 -0.00 0.00 0.00 35.03 33.42 1cww n LYS 81 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.40 176.96 1cww h ASP 82 N 0.00 0.72 -0.24 -5.58 5.19 -1.94 0.59 116.42 115.17 1cww h ASP 82 Ca 0.00 -0.91 -0.03 0.00 -0.62 0.00 0.00 57.03 55.47 1cww h ASP 82 Cb 0.55 -0.23 -0.01 0.00 0.18 0.00 0.00 39.33 39.82 1cww h ASP 82 CO 0.00 1.57 0.04 0.25 -3.12 0.00 0.00 179.24 177.98 1cww h LEU 83 N -0.02 0.37 -1.73 1.55 7.12 -1.95 -1.80 115.31 118.85 1cww h LEU 83 Ca -0.20 -0.26 -0.01 0.00 0.13 0.00 0.00 57.88 57.54 1cww h LEU 83 Cb 1.92 -0.10 -0.01 0.00 -0.53 0.00 0.00 40.66 41.95 1cww h LEU 83 CO 0.22 0.53 0.03 0.00 -0.13 0.00 0.00 178.44 179.10 1cww h ALA 84 N 0.85 1.79 -0.31 1.25 0.00 -1.58 -0.81 119.26 120.45 1cww h ALA 84 Ca 0.07 -0.07 -0.08 0.00 0.00 0.00 0.00 54.91 54.83 1cww h ALA 84 Cb 0.32 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.03 1cww h ALA 84 CO 0.00 0.17 -0.16 0.00 0.00 0.00 0.00 179.25 179.27 1cww h ALA 85 N 1.84 1.14 -0.50 0.00 0.00 -0.18 0.64 119.26 122.20 1cww h ALA 85 Ca 0.05 -0.30 -0.04 0.00 0.00 0.00 0.00 54.91 54.62 1cww h ALA 85 Cb 0.09 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 1cww h ALA 85 CO -0.00 0.54 0.14 -0.07 0.00 0.00 0.00 179.25 179.86 1cww h LEU 86 N 0.51 0.69 0.00 0.00 3.38 -0.35 -1.89 115.31 117.64 1cww h LEU 86 Ca 0.09 -0.10 0.00 0.00 0.09 0.00 0.00 57.88 57.95 1cww h LEU 86 Cb 0.57 -0.18 0.00 0.00 0.09 0.00 0.00 40.66 41.14 1cww h LEU 86 CO 0.04 0.66 -0.45 -0.07 0.09 0.00 0.00 178.44 178.71 1cww h LEU 87 N 0.73 0.00 -1.68 1.67 3.38 -0.76 -3.30 115.31 115.35 1cww h LEU 87 Ca 0.17 -0.08 0.00 0.00 0.09 0.00 0.00 57.88 58.06 1cww h LEU 87 Cb 0.24 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.99 1cww h LEU 87 CO -0.01 0.04 0.04 -0.74 0.09 0.00 0.00 178.44 177.86 1cww h HIS 88 N 0.00 0.00 -0.17 1.13 2.76 0.11 0.18 115.15 119.16 1cww h HIS 88 Ca 0.00 0.00 -0.12 0.00 -2.20 0.00 0.00 60.37 58.05 1cww h HIS 88 Cb 0.85 0.00 -0.01 0.00 1.55 0.00 0.00 27.41 29.80 1cww h HIS 88 CO 0.00 0.00 -0.40 0.22 -1.30 0.00 0.00 177.93 176.45 1cww h ASP 89 N 0.00 0.41 0.00 3.26 1.82 -1.66 -3.19 116.42 117.06 1cww h ASP 89 Ca 0.00 -0.17 0.00 0.00 -0.39 0.00 0.00 57.03 56.47 1cww h ASP 89 Cb 0.08 -0.11 0.00 0.00 0.68 0.00 0.00 39.33 39.97 1cww h ASP 89 CO 0.00 0.77 -1.63 0.61 -1.61 0.00 0.00 179.24 177.39 1cww n GLY 90 N -0.11 -0.86 3.73 -0.78 0.00 0.47 -4.91 105.19 102.73 1cww n GLY 90 Ca -0.01 -0.48 -0.40 0.00 0.00 0.00 0.00 46.02 45.12 1cww n GLY 90 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1cww s ILE 91 N -3.20 4.92 1.04 -0.61 1.09 -0.31 -4.69 121.20 119.44 1cww s ILE 91 Ca -0.03 1.54 -0.12 0.00 -1.10 0.00 0.00 60.65 60.95 1cww s ILE 91 Cb 0.13 -4.08 0.22 0.00 -1.06 0.00 0.00 42.46 37.67 1cww s ILE 91 CO 0.80 0.29 1.08 -2.84 -0.10 0.00 0.00 174.94 174.18 1cww s PRO 92 N 0.46 0.02 -0.20 2.79 0.02 -1.26 -4.82 135.00 132.01 1cww s PRO 92 Ca 0.39 1.15 -0.29 0.00 0.02 0.00 0.00 61.00 62.26 1cww s PRO 92 Cb -0.19 -1.64 0.00 0.00 0.02 0.00 0.00 34.50 32.69 1cww s PRO 92 CO 0.20 -3.18 1.09 0.54 -0.33 0.00 0.00 177.00 175.32 1cww s VAL 93 N -2.57 4.60 -0.44 3.83 0.11 -1.26 -4.93 120.40 119.74 1cww s VAL 93 Ca 0.67 1.92 0.09 0.00 -2.93 0.00 0.00 61.98 61.73 1cww s VAL 93 Cb -0.24 -4.24 0.39 0.00 -1.53 0.00 0.00 36.38 30.77 1cww s VAL 93 CO 0.61 -0.15 0.97 0.52 -3.33 0.00 0.00 175.10 173.73 1cww n VAL 94 N 5.23 1.88 -3.54 2.04 0.31 -1.26 -4.94 118.33 118.04 1cww n VAL 94 Ca 0.12 -4.68 -0.29 0.00 -0.01 0.00 0.00 64.34 59.49 1cww n VAL 94 Cb 0.46 -0.75 -0.12 0.00 -0.91 0.00 0.00 33.84 32.53 1cww n VAL 94 CO 0.00 0.00 0.00 -0.55 -1.32 0.00 0.00 176.83 174.96 1cww s SER 95 N -3.26 2.94 -1.12 4.52 0.15 -1.26 -5.06 113.70 110.62 1cww s SER 95 Ca 0.43 -2.57 -0.17 0.00 0.70 0.00 0.00 55.95 54.34 1cww s SER 95 Cb 0.37 -0.65 0.13 0.00 -1.71 0.00 0.00 66.02 64.16 1cww s SER 95 CO -0.11 -0.26 1.39 -0.44 1.20 0.00 0.00 173.24 175.02 1cww s SER 96 N 0.54 6.84 0.00 5.45 0.01 -1.26 -5.32 113.70 119.95 1cww s SER 96 Ca 0.21 -2.46 0.00 0.00 1.31 0.00 0.00 55.95 55.01 1cww s SER 96 Cb -0.17 -2.45 0.00 0.00 0.21 0.00 0.00 66.02 63.61 1cww s SER 96 CO -0.04 -0.99 0.00 -0.24 0.41 0.00 0.00 173.24 172.38