USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 610 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 69 SER OG : rot 131:sc= 0.862 USER MOD Set 1.2: A 71 THR OG1 : rot 180:sc= 1.12 USER MOD Set 2.1: A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 50 GLN : amide:sc= -0.606 K(o=-1,f=-5.7!) USER MOD Set 2.3: A 81 MET CE :methyl 143:sc= -0.439 (180deg=-2.42!) USER MOD Set 3.1: A 13 THR OG1 : rot 180:sc= 0.0872 USER MOD Set 3.2: A 16 GLN : amide:sc= -0.408 K(o=-0.32,f=-3!) USER MOD Single : A 5 TYR OH : rot 30:sc=-0.00659 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -1.75 K(o=-1.7,f=-8.9!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.268 K(o=-0.27,f=-1.8!) USER MOD Single : A 21 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.877) USER MOD Single : A 35 CYS SG : rot 111:sc= 0.933 USER MOD Single : A 37 SER OG : rot 180:sc= 0.104 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl 163:sc= -0.65 (180deg=-2.12!) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 THR OG1 : rot -166:sc= -1.42 USER MOD Single : A 58 GLN : amide:sc= -6.17! C(o=-6.2!,f=-5.9!) USER MOD Single : A 60 MET CE :methyl -162:sc= -0.543 (180deg=-1.09) USER MOD Single : A 80 MET CE :methyl 154:sc= -0.0676 (180deg=-1.21) USER MOD Single : A 84 CYS SG : rot 180:sc= 0 USER MOD Single : A 85 MET CE :methyl -163:sc= -0.169 (180deg=-0.409) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 79.302 -2.176 9.371 1.00 1.29 N ATOM 64 CA TYR A 5 78.414 -2.192 8.174 1.00 1.15 C ATOM 65 C TYR A 5 78.950 -1.231 7.111 1.00 1.04 C ATOM 66 O TYR A 5 78.863 -1.489 5.926 1.00 1.02 O ATOM 67 CB TYR A 5 77.050 -1.730 8.686 1.00 1.16 C ATOM 68 CG TYR A 5 76.271 -2.922 9.188 1.00 1.39 C ATOM 69 CD1 TYR A 5 76.642 -3.548 10.384 1.00 1.89 C ATOM 70 CD2 TYR A 5 75.180 -3.404 8.455 1.00 1.97 C ATOM 71 CE1 TYR A 5 75.921 -4.655 10.848 1.00 2.12 C ATOM 72 CE2 TYR A 5 74.459 -4.512 8.918 1.00 2.21 C ATOM 73 CZ TYR A 5 74.829 -5.137 10.114 1.00 1.97 C ATOM 74 OH TYR A 5 74.119 -6.229 10.570 1.00 2.28 O ATOM 0 HA TYR A 5 78.358 -3.177 7.710 1.00 1.15 H new ATOM 0 HB2 TYR A 5 77.178 -1.002 9.487 1.00 1.16 H new ATOM 0 HB3 TYR A 5 76.499 -1.232 7.888 1.00 1.16 H new ATOM 0 HD1 TYR A 5 77.484 -3.177 10.949 1.00 1.89 H new ATOM 0 HD2 TYR A 5 74.894 -2.921 7.532 1.00 1.97 H new ATOM 0 HE1 TYR A 5 76.206 -5.137 11.771 1.00 2.12 H new ATOM 0 HE2 TYR A 5 73.618 -4.884 8.352 1.00 2.21 H new ATOM 0 HH TYR A 5 74.152 -6.255 11.549 1.00 2.28 H new ATOM 84 N LYS A 6 79.510 -0.126 7.523 1.00 1.08 N ATOM 85 CA LYS A 6 80.055 0.843 6.530 1.00 1.15 C ATOM 86 C LYS A 6 80.971 0.115 5.546 1.00 1.34 C ATOM 87 O LYS A 6 80.987 0.405 4.365 1.00 1.48 O ATOM 88 CB LYS A 6 80.848 1.857 7.357 1.00 1.28 C ATOM 89 CG LYS A 6 80.173 3.227 7.262 1.00 1.93 C ATOM 90 CD LYS A 6 80.821 4.184 8.263 1.00 2.17 C ATOM 91 CE LYS A 6 79.814 5.269 8.654 1.00 3.13 C ATOM 92 NZ LYS A 6 80.634 6.350 9.267 1.00 3.45 N ATOM 0 H LYS A 6 79.613 0.147 8.500 1.00 1.08 H new ATOM 0 HA LYS A 6 79.273 1.325 5.944 1.00 1.15 H new ATOM 0 HB2 LYS A 6 80.898 1.535 8.397 1.00 1.28 H new ATOM 0 HB3 LYS A 6 81.873 1.918 6.992 1.00 1.28 H new ATOM 0 HG2 LYS A 6 80.268 3.622 6.251 1.00 1.93 H new ATOM 0 HG3 LYS A 6 79.107 3.134 7.469 1.00 1.93 H new ATOM 0 HD2 LYS A 6 81.145 3.637 9.148 1.00 2.17 H new ATOM 0 HD3 LYS A 6 81.710 4.638 7.826 1.00 2.17 H new ATOM 0 HE2 LYS A 6 79.268 5.633 7.784 1.00 3.13 H new ATOM 0 HE3 LYS A 6 79.075 4.887 9.358 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 80.014 7.131 9.561 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 81.137 5.976 10.097 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 81.324 6.699 8.572 1.00 3.45 H new ATOM 106 N ALA A 7 81.729 -0.836 6.020 1.00 1.45 N ATOM 107 CA ALA A 7 82.637 -1.590 5.110 1.00 1.74 C ATOM 108 C ALA A 7 81.811 -2.485 4.183 1.00 1.74 C ATOM 109 O ALA A 7 82.238 -2.841 3.103 1.00 1.92 O ATOM 110 CB ALA A 7 83.514 -2.435 6.034 1.00 1.95 C ATOM 0 H ALA A 7 81.759 -1.123 6.998 1.00 1.45 H new ATOM 0 HA ALA A 7 83.235 -0.934 4.477 1.00 1.74 H new ATOM 0 HB1 ALA A 7 84.212 -3.022 5.437 1.00 1.95 H new ATOM 0 HB2 ALA A 7 84.071 -1.781 6.705 1.00 1.95 H new ATOM 0 HB3 ALA A 7 82.885 -3.106 6.620 1.00 1.95 H new ATOM 116 N ALA A 8 80.627 -2.846 4.597 1.00 1.60 N ATOM 117 CA ALA A 8 79.767 -3.712 3.742 1.00 1.68 C ATOM 118 C ALA A 8 79.284 -2.925 2.523 1.00 1.49 C ATOM 119 O ALA A 8 79.145 -3.459 1.439 1.00 1.62 O ATOM 120 CB ALA A 8 78.586 -4.100 4.633 1.00 1.71 C ATOM 0 H ALA A 8 80.218 -2.578 5.492 1.00 1.60 H new ATOM 0 HA ALA A 8 80.298 -4.587 3.369 1.00 1.68 H new ATOM 0 HB1 ALA A 8 77.904 -4.741 4.074 1.00 1.71 H new ATOM 0 HB2 ALA A 8 78.952 -4.636 5.509 1.00 1.71 H new ATOM 0 HB3 ALA A 8 78.060 -3.200 4.952 1.00 1.71 H new ATOM 126 N VAL A 9 79.029 -1.656 2.691 1.00 1.25 N ATOM 127 CA VAL A 9 78.558 -0.828 1.543 1.00 1.20 C ATOM 128 C VAL A 9 79.759 -0.322 0.738 1.00 1.40 C ATOM 129 O VAL A 9 79.740 -0.300 -0.477 1.00 1.41 O ATOM 130 CB VAL A 9 77.810 0.343 2.179 1.00 1.13 C ATOM 131 CG1 VAL A 9 77.170 1.197 1.085 1.00 1.83 C ATOM 132 CG2 VAL A 9 76.719 -0.193 3.108 1.00 1.52 C ATOM 0 H VAL A 9 79.126 -1.156 3.575 1.00 1.25 H new ATOM 0 HA VAL A 9 77.924 -1.390 0.857 1.00 1.20 H new ATOM 0 HB VAL A 9 78.510 0.951 2.751 1.00 1.13 H new ATOM 0 HG11 VAL A 9 76.637 2.032 1.540 1.00 1.83 H new ATOM 0 HG12 VAL A 9 77.946 1.580 0.422 1.00 1.83 H new ATOM 0 HG13 VAL A 9 76.470 0.589 0.511 1.00 1.83 H new ATOM 0 HG21 VAL A 9 76.185 0.642 3.562 1.00 1.52 H new ATOM 0 HG22 VAL A 9 76.020 -0.802 2.535 1.00 1.52 H new ATOM 0 HG23 VAL A 9 77.174 -0.801 3.890 1.00 1.52 H new ATOM 142 N GLU A 10 80.802 0.085 1.408 1.00 1.64 N ATOM 143 CA GLU A 10 82.004 0.589 0.685 1.00 1.94 C ATOM 144 C GLU A 10 82.608 -0.524 -0.176 1.00 1.97 C ATOM 145 O GLU A 10 83.074 -0.290 -1.273 1.00 2.19 O ATOM 146 CB GLU A 10 82.981 1.006 1.784 1.00 2.23 C ATOM 147 CG GLU A 10 83.461 2.435 1.526 1.00 2.75 C ATOM 148 CD GLU A 10 83.702 3.142 2.862 1.00 3.11 C ATOM 149 OE1 GLU A 10 84.076 2.468 3.808 1.00 3.35 O ATOM 150 OE2 GLU A 10 83.509 4.345 2.917 1.00 3.61 O ATOM 0 H GLU A 10 80.874 0.090 2.425 1.00 1.64 H new ATOM 0 HA GLU A 10 81.767 1.416 0.015 1.00 1.94 H new ATOM 0 HB2 GLU A 10 82.496 0.944 2.758 1.00 2.23 H new ATOM 0 HB3 GLU A 10 83.831 0.324 1.807 1.00 2.23 H new ATOM 0 HG2 GLU A 10 84.379 2.421 0.939 1.00 2.75 H new ATOM 0 HG3 GLU A 10 82.718 2.980 0.943 1.00 2.75 H new ATOM 157 N GLN A 11 82.604 -1.734 0.314 1.00 1.87 N ATOM 158 CA GLN A 11 83.178 -2.860 -0.476 1.00 2.00 C ATOM 159 C GLN A 11 82.525 -2.927 -1.860 1.00 1.46 C ATOM 160 O GLN A 11 83.127 -3.363 -2.820 1.00 1.69 O ATOM 161 CB GLN A 11 82.854 -4.116 0.332 1.00 2.54 C ATOM 162 CG GLN A 11 84.150 -4.724 0.870 1.00 3.27 C ATOM 163 CD GLN A 11 84.708 -3.835 1.983 1.00 3.83 C ATOM 164 OE1 GLN A 11 84.586 -2.627 1.930 1.00 4.41 O ATOM 165 NE2 GLN A 11 85.320 -4.385 2.997 1.00 3.95 N ATOM 0 H GLN A 11 82.228 -1.991 1.227 1.00 1.87 H new ATOM 0 HA GLN A 11 84.250 -2.745 -0.639 1.00 2.00 H new ATOM 0 HB2 GLN A 11 82.186 -3.868 1.157 1.00 2.54 H new ATOM 0 HB3 GLN A 11 82.333 -4.840 -0.294 1.00 2.54 H new ATOM 0 HG2 GLN A 11 83.962 -5.728 1.252 1.00 3.27 H new ATOM 0 HG3 GLN A 11 84.880 -4.820 0.066 1.00 3.27 H new ATOM 0 HE21 GLN A 11 85.423 -5.399 3.042 1.00 3.95 H new ATOM 0 HE22 GLN A 11 85.695 -3.801 3.744 1.00 3.95 H new ATOM 174 N LEU A 12 81.297 -2.497 -1.969 1.00 1.14 N ATOM 175 CA LEU A 12 80.609 -2.537 -3.292 1.00 1.23 C ATOM 176 C LEU A 12 81.508 -1.925 -4.370 1.00 1.75 C ATOM 177 O LEU A 12 82.573 -1.413 -4.087 1.00 2.52 O ATOM 178 CB LEU A 12 79.344 -1.700 -3.106 1.00 1.10 C ATOM 179 CG LEU A 12 78.330 -2.487 -2.275 1.00 1.16 C ATOM 180 CD1 LEU A 12 77.202 -1.556 -1.828 1.00 1.74 C ATOM 181 CD2 LEU A 12 77.750 -3.620 -3.123 1.00 1.62 C ATOM 0 H LEU A 12 80.741 -2.120 -1.201 1.00 1.14 H new ATOM 0 HA LEU A 12 80.379 -3.554 -3.610 1.00 1.23 H new ATOM 0 HB2 LEU A 12 79.586 -0.761 -2.609 1.00 1.10 H new ATOM 0 HB3 LEU A 12 78.917 -1.447 -4.076 1.00 1.10 H new ATOM 0 HG LEU A 12 78.824 -2.904 -1.397 1.00 1.16 H new ATOM 0 HD11 LEU A 12 76.480 -2.118 -1.236 1.00 1.74 H new ATOM 0 HD12 LEU A 12 77.615 -0.747 -1.225 1.00 1.74 H new ATOM 0 HD13 LEU A 12 76.706 -1.138 -2.704 1.00 1.74 H new ATOM 0 HD21 LEU A 12 77.027 -4.183 -2.533 1.00 1.62 H new ATOM 0 HD22 LEU A 12 77.256 -3.202 -4.000 1.00 1.62 H new ATOM 0 HD23 LEU A 12 78.554 -4.284 -3.441 1.00 1.62 H new ATOM 193 N THR A 13 81.088 -1.975 -5.605 1.00 1.74 N ATOM 194 CA THR A 13 81.922 -1.398 -6.699 1.00 2.37 C ATOM 195 C THR A 13 81.465 0.029 -7.017 1.00 2.28 C ATOM 196 O THR A 13 80.294 0.347 -6.941 1.00 1.84 O ATOM 197 CB THR A 13 81.698 -2.315 -7.905 1.00 2.87 C ATOM 198 OG1 THR A 13 80.798 -3.357 -7.555 1.00 2.80 O ATOM 199 CG2 THR A 13 83.034 -2.919 -8.343 1.00 3.47 C ATOM 0 H THR A 13 80.205 -2.390 -5.904 1.00 1.74 H new ATOM 0 HA THR A 13 82.975 -1.341 -6.424 1.00 2.37 H new ATOM 0 HB THR A 13 81.275 -1.734 -8.725 1.00 2.87 H new ATOM 0 HG1 THR A 13 80.656 -3.940 -8.329 1.00 2.80 H new ATOM 0 HG21 THR A 13 82.874 -3.572 -9.201 1.00 3.47 H new ATOM 0 HG22 THR A 13 83.722 -2.120 -8.618 1.00 3.47 H new ATOM 0 HG23 THR A 13 83.459 -3.497 -7.522 1.00 3.47 H new ATOM 207 N GLU A 14 82.380 0.888 -7.375 1.00 2.79 N ATOM 208 CA GLU A 14 81.999 2.294 -7.698 1.00 2.85 C ATOM 209 C GLU A 14 80.875 2.315 -8.736 1.00 2.54 C ATOM 210 O GLU A 14 79.999 3.156 -8.698 1.00 2.21 O ATOM 211 CB GLU A 14 83.268 2.928 -8.267 1.00 3.57 C ATOM 212 CG GLU A 14 83.576 4.222 -7.511 1.00 3.91 C ATOM 213 CD GLU A 14 85.012 4.659 -7.806 1.00 4.24 C ATOM 214 OE1 GLU A 14 85.427 4.527 -8.946 1.00 4.48 O ATOM 215 OE2 GLU A 14 85.672 5.117 -6.888 1.00 4.66 O ATOM 0 H GLU A 14 83.375 0.678 -7.458 1.00 2.79 H new ATOM 0 HA GLU A 14 81.631 2.832 -6.824 1.00 2.85 H new ATOM 0 HB2 GLU A 14 84.105 2.235 -8.179 1.00 3.57 H new ATOM 0 HB3 GLU A 14 83.138 3.137 -9.329 1.00 3.57 H new ATOM 0 HG2 GLU A 14 82.878 5.004 -7.810 1.00 3.91 H new ATOM 0 HG3 GLU A 14 83.444 4.069 -6.440 1.00 3.91 H new ATOM 222 N GLU A 15 80.890 1.397 -9.664 1.00 2.73 N ATOM 223 CA GLU A 15 79.820 1.371 -10.702 1.00 2.59 C ATOM 224 C GLU A 15 78.520 0.818 -10.107 1.00 2.19 C ATOM 225 O GLU A 15 77.460 0.940 -10.686 1.00 2.08 O ATOM 226 CB GLU A 15 80.351 0.445 -11.799 1.00 3.01 C ATOM 227 CG GLU A 15 80.236 -1.012 -11.345 1.00 3.67 C ATOM 228 CD GLU A 15 81.010 -1.911 -12.310 1.00 4.32 C ATOM 229 OE1 GLU A 15 81.110 -1.553 -13.472 1.00 4.98 O ATOM 230 OE2 GLU A 15 81.490 -2.942 -11.871 1.00 4.51 O ATOM 0 H GLU A 15 81.595 0.665 -9.748 1.00 2.73 H new ATOM 0 HA GLU A 15 79.593 2.365 -11.087 1.00 2.59 H new ATOM 0 HB2 GLU A 15 79.787 0.595 -12.719 1.00 3.01 H new ATOM 0 HB3 GLU A 15 81.391 0.686 -12.020 1.00 3.01 H new ATOM 0 HG2 GLU A 15 80.630 -1.121 -10.335 1.00 3.67 H new ATOM 0 HG3 GLU A 15 79.189 -1.312 -11.313 1.00 3.67 H new ATOM 237 N GLN A 16 78.597 0.211 -8.953 1.00 2.04 N ATOM 238 CA GLN A 16 77.366 -0.349 -8.323 1.00 1.73 C ATOM 239 C GLN A 16 76.612 0.750 -7.572 1.00 1.35 C ATOM 240 O GLN A 16 75.571 1.208 -8.003 1.00 1.17 O ATOM 241 CB GLN A 16 77.868 -1.415 -7.349 1.00 1.74 C ATOM 242 CG GLN A 16 76.681 -2.008 -6.586 1.00 2.16 C ATOM 243 CD GLN A 16 76.680 -3.530 -6.743 1.00 2.30 C ATOM 244 OE1 GLN A 16 77.655 -4.106 -7.182 1.00 3.06 O ATOM 245 NE2 GLN A 16 75.620 -4.209 -6.400 1.00 2.19 N ATOM 0 H GLN A 16 79.457 0.079 -8.420 1.00 2.04 H new ATOM 0 HA GLN A 16 76.677 -0.763 -9.059 1.00 1.73 H new ATOM 0 HB2 GLN A 16 78.394 -2.200 -7.892 1.00 1.74 H new ATOM 0 HB3 GLN A 16 78.581 -0.978 -6.650 1.00 1.74 H new ATOM 0 HG2 GLN A 16 76.744 -1.741 -5.531 1.00 2.16 H new ATOM 0 HG3 GLN A 16 75.747 -1.592 -6.965 1.00 2.16 H new ATOM 0 HE21 GLN A 16 74.801 -3.725 -6.031 1.00 2.19 H new ATOM 0 HE22 GLN A 16 75.610 -5.224 -6.500 1.00 2.19 H new ATOM 254 N LYS A 17 77.127 1.180 -6.452 1.00 1.41 N ATOM 255 CA LYS A 17 76.433 2.250 -5.681 1.00 1.21 C ATOM 256 C LYS A 17 75.974 3.363 -6.627 1.00 1.08 C ATOM 257 O LYS A 17 74.961 3.997 -6.409 1.00 0.97 O ATOM 258 CB LYS A 17 77.477 2.776 -4.693 1.00 1.52 C ATOM 259 CG LYS A 17 78.737 3.198 -5.452 1.00 2.28 C ATOM 260 CD LYS A 17 79.972 2.855 -4.618 1.00 2.64 C ATOM 261 CE LYS A 17 79.930 3.632 -3.299 1.00 2.74 C ATOM 262 NZ LYS A 17 81.185 3.254 -2.590 1.00 2.91 N ATOM 0 H LYS A 17 77.995 0.838 -6.039 1.00 1.41 H new ATOM 0 HA LYS A 17 75.545 1.881 -5.168 1.00 1.21 H new ATOM 0 HB2 LYS A 17 77.073 3.623 -4.139 1.00 1.52 H new ATOM 0 HB3 LYS A 17 77.722 2.005 -3.962 1.00 1.52 H new ATOM 0 HG2 LYS A 17 78.782 2.689 -6.415 1.00 2.28 H new ATOM 0 HG3 LYS A 17 78.709 4.268 -5.658 1.00 2.28 H new ATOM 0 HD2 LYS A 17 80.004 1.784 -4.420 1.00 2.64 H new ATOM 0 HD3 LYS A 17 80.878 3.105 -5.171 1.00 2.64 H new ATOM 0 HE2 LYS A 17 79.884 4.707 -3.475 1.00 2.74 H new ATOM 0 HE3 LYS A 17 79.050 3.367 -2.713 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 81.229 3.747 -1.675 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 81.197 2.226 -2.430 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 82.006 3.524 -3.169 1.00 2.91 H new ATOM 276 N ASN A 18 76.709 3.598 -7.679 1.00 1.19 N ATOM 277 CA ASN A 18 76.310 4.663 -8.643 1.00 1.13 C ATOM 278 C ASN A 18 75.002 4.274 -9.335 1.00 0.92 C ATOM 279 O ASN A 18 74.227 5.118 -9.740 1.00 0.77 O ATOM 280 CB ASN A 18 77.455 4.730 -9.656 1.00 1.38 C ATOM 281 CG ASN A 18 78.183 6.067 -9.517 1.00 1.81 C ATOM 282 OD1 ASN A 18 77.592 7.058 -9.136 1.00 1.98 O ATOM 283 ND2 ASN A 18 79.452 6.137 -9.813 1.00 2.51 N ATOM 0 H ASN A 18 77.568 3.100 -7.913 1.00 1.19 H new ATOM 0 HA ASN A 18 76.143 5.624 -8.157 1.00 1.13 H new ATOM 0 HB2 ASN A 18 78.150 3.907 -9.490 1.00 1.38 H new ATOM 0 HB3 ASN A 18 77.066 4.619 -10.668 1.00 1.38 H new ATOM 0 HD21 ASN A 18 79.948 7.024 -9.725 1.00 2.51 H new ATOM 0 HD22 ASN A 18 79.948 5.305 -10.133 1.00 2.51 H new ATOM 290 N GLU A 19 74.751 3.001 -9.470 1.00 1.02 N ATOM 291 CA GLU A 19 73.493 2.554 -10.133 1.00 0.98 C ATOM 292 C GLU A 19 72.293 2.823 -9.221 1.00 0.83 C ATOM 293 O GLU A 19 71.221 3.170 -9.676 1.00 0.82 O ATOM 294 CB GLU A 19 73.675 1.051 -10.353 1.00 1.25 C ATOM 295 CG GLU A 19 73.808 0.767 -11.851 1.00 1.54 C ATOM 296 CD GLU A 19 72.418 0.558 -12.455 1.00 2.01 C ATOM 297 OE1 GLU A 19 71.458 0.579 -11.702 1.00 2.60 O ATOM 298 OE2 GLU A 19 72.338 0.380 -13.659 1.00 2.48 O ATOM 0 H GLU A 19 75.363 2.250 -9.150 1.00 1.02 H new ATOM 0 HA GLU A 19 73.306 3.082 -11.068 1.00 0.98 H new ATOM 0 HB2 GLU A 19 74.562 0.700 -9.825 1.00 1.25 H new ATOM 0 HB3 GLU A 19 72.824 0.507 -9.943 1.00 1.25 H new ATOM 0 HG2 GLU A 19 74.311 1.598 -12.346 1.00 1.54 H new ATOM 0 HG3 GLU A 19 74.423 -0.119 -12.011 1.00 1.54 H new ATOM 305 N PHE A 20 72.466 2.669 -7.937 1.00 0.83 N ATOM 306 CA PHE A 20 71.336 2.918 -6.997 1.00 0.78 C ATOM 307 C PHE A 20 71.052 4.420 -6.902 1.00 0.69 C ATOM 308 O PHE A 20 69.931 4.838 -6.694 1.00 0.74 O ATOM 309 CB PHE A 20 71.812 2.376 -5.649 1.00 0.94 C ATOM 310 CG PHE A 20 71.810 0.867 -5.685 1.00 1.20 C ATOM 311 CD1 PHE A 20 70.597 0.171 -5.765 1.00 2.07 C ATOM 312 CD2 PHE A 20 73.019 0.162 -5.643 1.00 1.96 C ATOM 313 CE1 PHE A 20 70.594 -1.228 -5.799 1.00 2.93 C ATOM 314 CE2 PHE A 20 73.016 -1.236 -5.677 1.00 2.88 C ATOM 315 CZ PHE A 20 71.804 -1.933 -5.756 1.00 3.19 C ATOM 0 H PHE A 20 73.341 2.382 -7.498 1.00 0.83 H new ATOM 0 HA PHE A 20 70.413 2.439 -7.324 1.00 0.78 H new ATOM 0 HB2 PHE A 20 72.814 2.744 -5.430 1.00 0.94 H new ATOM 0 HB3 PHE A 20 71.161 2.732 -4.851 1.00 0.94 H new ATOM 0 HD1 PHE A 20 69.664 0.714 -5.800 1.00 2.07 H new ATOM 0 HD2 PHE A 20 73.955 0.698 -5.584 1.00 1.96 H new ATOM 0 HE1 PHE A 20 69.659 -1.764 -5.858 1.00 2.93 H new ATOM 0 HE2 PHE A 20 73.949 -1.779 -5.642 1.00 2.88 H new ATOM 0 HZ PHE A 20 71.802 -3.013 -5.784 1.00 3.19 H new ATOM 325 N LYS A 21 72.062 5.233 -7.056 1.00 0.73 N ATOM 326 CA LYS A 21 71.850 6.707 -6.978 1.00 0.83 C ATOM 327 C LYS A 21 70.761 7.135 -7.965 1.00 0.81 C ATOM 328 O LYS A 21 69.944 7.985 -7.672 1.00 0.97 O ATOM 329 CB LYS A 21 73.195 7.321 -7.365 1.00 1.00 C ATOM 330 CG LYS A 21 73.250 8.773 -6.888 1.00 1.37 C ATOM 331 CD LYS A 21 74.589 9.394 -7.294 1.00 1.81 C ATOM 332 CE LYS A 21 74.905 10.574 -6.373 1.00 2.52 C ATOM 333 NZ LYS A 21 73.717 11.468 -6.473 1.00 3.32 N ATOM 0 H LYS A 21 73.023 4.941 -7.232 1.00 0.73 H new ATOM 0 HA LYS A 21 71.526 7.027 -5.988 1.00 0.83 H new ATOM 0 HB2 LYS A 21 74.009 6.750 -6.919 1.00 1.00 H new ATOM 0 HB3 LYS A 21 73.329 7.277 -8.446 1.00 1.00 H new ATOM 0 HG2 LYS A 21 72.427 9.341 -7.322 1.00 1.37 H new ATOM 0 HG3 LYS A 21 73.131 8.816 -5.805 1.00 1.37 H new ATOM 0 HD2 LYS A 21 75.381 8.648 -7.232 1.00 1.81 H new ATOM 0 HD3 LYS A 21 74.547 9.729 -8.330 1.00 1.81 H new ATOM 0 HE2 LYS A 21 75.065 10.243 -5.347 1.00 2.52 H new ATOM 0 HE3 LYS A 21 75.814 11.088 -6.687 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 73.989 12.437 -6.211 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 73.358 11.461 -7.449 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 72.974 11.131 -5.829 1.00 3.32 H new ATOM 347 N ALA A 22 70.742 6.552 -9.132 1.00 0.78 N ATOM 348 CA ALA A 22 69.702 6.925 -10.133 1.00 0.87 C ATOM 349 C ALA A 22 68.319 6.503 -9.631 1.00 0.81 C ATOM 350 O ALA A 22 67.452 7.325 -9.409 1.00 0.83 O ATOM 351 CB ALA A 22 70.076 6.154 -11.398 1.00 0.97 C ATOM 0 H ALA A 22 71.400 5.835 -9.436 1.00 0.78 H new ATOM 0 HA ALA A 22 69.662 7.999 -10.312 1.00 0.87 H new ATOM 0 HB1 ALA A 22 69.356 6.375 -12.185 1.00 0.97 H new ATOM 0 HB2 ALA A 22 71.073 6.451 -11.724 1.00 0.97 H new ATOM 0 HB3 ALA A 22 70.067 5.084 -11.188 1.00 0.97 H new ATOM 357 N ALA A 23 68.107 5.229 -9.447 1.00 0.80 N ATOM 358 CA ALA A 23 66.781 4.757 -8.955 1.00 0.81 C ATOM 359 C ALA A 23 66.399 5.507 -7.675 1.00 0.74 C ATOM 360 O ALA A 23 65.243 5.776 -7.422 1.00 0.77 O ATOM 361 CB ALA A 23 66.968 3.267 -8.670 1.00 0.89 C ATOM 0 H ALA A 23 68.794 4.494 -9.616 1.00 0.80 H new ATOM 0 HA ALA A 23 65.985 4.933 -9.678 1.00 0.81 H new ATOM 0 HB1 ALA A 23 66.032 2.847 -8.303 1.00 0.89 H new ATOM 0 HB2 ALA A 23 67.261 2.755 -9.587 1.00 0.89 H new ATOM 0 HB3 ALA A 23 67.745 3.135 -7.917 1.00 0.89 H new ATOM 367 N PHE A 24 67.368 5.850 -6.869 1.00 0.71 N ATOM 368 CA PHE A 24 67.062 6.586 -5.609 1.00 0.72 C ATOM 369 C PHE A 24 66.213 7.821 -5.920 1.00 0.71 C ATOM 370 O PHE A 24 65.152 8.015 -5.361 1.00 0.73 O ATOM 371 CB PHE A 24 68.428 6.994 -5.049 1.00 0.82 C ATOM 372 CG PHE A 24 68.252 8.092 -4.026 1.00 1.04 C ATOM 373 CD1 PHE A 24 67.076 8.165 -3.269 1.00 1.81 C ATOM 374 CD2 PHE A 24 69.267 9.038 -3.834 1.00 1.51 C ATOM 375 CE1 PHE A 24 66.914 9.183 -2.323 1.00 2.09 C ATOM 376 CE2 PHE A 24 69.105 10.055 -2.886 1.00 1.88 C ATOM 377 CZ PHE A 24 67.929 10.128 -2.131 1.00 1.85 C ATOM 0 H PHE A 24 68.356 5.653 -7.028 1.00 0.71 H new ATOM 0 HA PHE A 24 66.497 5.983 -4.898 1.00 0.72 H new ATOM 0 HB2 PHE A 24 68.916 6.133 -4.592 1.00 0.82 H new ATOM 0 HB3 PHE A 24 69.075 7.336 -5.856 1.00 0.82 H new ATOM 0 HD1 PHE A 24 66.294 7.435 -3.416 1.00 1.81 H new ATOM 0 HD2 PHE A 24 70.174 8.983 -4.417 1.00 1.51 H new ATOM 0 HE1 PHE A 24 66.006 9.240 -1.741 1.00 2.09 H new ATOM 0 HE2 PHE A 24 69.888 10.784 -2.737 1.00 1.88 H new ATOM 0 HZ PHE A 24 67.804 10.913 -1.400 1.00 1.85 H new ATOM 387 N ASP A 25 66.673 8.658 -6.809 1.00 0.81 N ATOM 388 CA ASP A 25 65.896 9.880 -7.157 1.00 0.97 C ATOM 389 C ASP A 25 64.641 9.504 -7.949 1.00 1.04 C ATOM 390 O ASP A 25 63.828 10.345 -8.277 1.00 1.23 O ATOM 391 CB ASP A 25 66.840 10.720 -8.017 1.00 1.18 C ATOM 392 CG ASP A 25 68.218 10.782 -7.353 1.00 1.57 C ATOM 393 OD1 ASP A 25 68.266 11.010 -6.156 1.00 2.18 O ATOM 394 OD2 ASP A 25 69.200 10.599 -8.054 1.00 1.98 O ATOM 0 H ASP A 25 67.555 8.548 -7.310 1.00 0.81 H new ATOM 0 HA ASP A 25 65.562 10.420 -6.271 1.00 0.97 H new ATOM 0 HB2 ASP A 25 66.924 10.286 -9.013 1.00 1.18 H new ATOM 0 HB3 ASP A 25 66.438 11.726 -8.140 1.00 1.18 H new ATOM 399 N ILE A 26 64.475 8.247 -8.261 1.00 0.99 N ATOM 400 CA ILE A 26 63.272 7.824 -9.032 1.00 1.18 C ATOM 401 C ILE A 26 62.157 7.380 -8.080 1.00 1.09 C ATOM 402 O ILE A 26 60.994 7.388 -8.429 1.00 1.23 O ATOM 403 CB ILE A 26 63.744 6.655 -9.890 1.00 1.38 C ATOM 404 CG1 ILE A 26 64.702 7.182 -10.966 1.00 1.55 C ATOM 405 CG2 ILE A 26 62.532 5.991 -10.548 1.00 1.60 C ATOM 406 CD1 ILE A 26 64.833 6.157 -12.092 1.00 1.61 C ATOM 0 H ILE A 26 65.120 7.496 -8.015 1.00 0.99 H new ATOM 0 HA ILE A 26 62.864 8.634 -9.636 1.00 1.18 H new ATOM 0 HB ILE A 26 64.262 5.921 -9.273 1.00 1.38 H new ATOM 0 HG12 ILE A 26 64.332 8.127 -11.364 1.00 1.55 H new ATOM 0 HG13 ILE A 26 65.680 7.382 -10.528 1.00 1.55 H new ATOM 0 HG21 ILE A 26 62.864 5.154 -11.163 1.00 1.60 H new ATOM 0 HG22 ILE A 26 61.853 5.627 -9.777 1.00 1.60 H new ATOM 0 HG23 ILE A 26 62.014 6.718 -11.174 1.00 1.60 H new ATOM 0 HD11 ILE A 26 65.515 6.537 -12.853 1.00 1.61 H new ATOM 0 HD12 ILE A 26 65.224 5.222 -11.690 1.00 1.61 H new ATOM 0 HD13 ILE A 26 63.854 5.979 -12.538 1.00 1.61 H new ATOM 418 N PHE A 27 62.501 6.993 -6.882 1.00 0.94 N ATOM 419 CA PHE A 27 61.458 6.551 -5.914 1.00 0.95 C ATOM 420 C PHE A 27 60.967 7.741 -5.085 1.00 0.79 C ATOM 421 O PHE A 27 59.974 7.659 -4.389 1.00 0.87 O ATOM 422 CB PHE A 27 62.158 5.527 -5.020 1.00 1.05 C ATOM 423 CG PHE A 27 62.829 4.482 -5.880 1.00 1.28 C ATOM 424 CD1 PHE A 27 62.100 3.826 -6.879 1.00 1.67 C ATOM 425 CD2 PHE A 27 64.178 4.170 -5.678 1.00 1.97 C ATOM 426 CE1 PHE A 27 62.721 2.856 -7.676 1.00 1.91 C ATOM 427 CE2 PHE A 27 64.799 3.200 -6.474 1.00 2.24 C ATOM 428 CZ PHE A 27 64.070 2.543 -7.473 1.00 1.91 C ATOM 0 H PHE A 27 63.459 6.964 -6.532 1.00 0.94 H new ATOM 0 HA PHE A 27 60.584 6.129 -6.411 1.00 0.95 H new ATOM 0 HB2 PHE A 27 62.896 6.023 -4.390 1.00 1.05 H new ATOM 0 HB3 PHE A 27 61.435 5.056 -4.354 1.00 1.05 H new ATOM 0 HD1 PHE A 27 61.059 4.068 -7.035 1.00 1.67 H new ATOM 0 HD2 PHE A 27 64.740 4.677 -4.908 1.00 1.97 H new ATOM 0 HE1 PHE A 27 62.159 2.350 -8.447 1.00 1.91 H new ATOM 0 HE2 PHE A 27 65.840 2.958 -6.318 1.00 2.24 H new ATOM 0 HZ PHE A 27 64.549 1.795 -8.087 1.00 1.91 H new ATOM 438 N VAL A 28 61.658 8.846 -5.151 1.00 0.76 N ATOM 439 CA VAL A 28 61.237 10.040 -4.369 1.00 0.78 C ATOM 440 C VAL A 28 60.194 10.848 -5.148 1.00 0.97 C ATOM 441 O VAL A 28 59.777 11.908 -4.727 1.00 1.39 O ATOM 442 CB VAL A 28 62.518 10.851 -4.192 1.00 0.77 C ATOM 443 CG1 VAL A 28 63.581 9.988 -3.511 1.00 1.33 C ATOM 444 CG2 VAL A 28 63.027 11.299 -5.564 1.00 1.34 C ATOM 0 H VAL A 28 62.498 8.972 -5.715 1.00 0.76 H new ATOM 0 HA VAL A 28 60.779 9.774 -3.416 1.00 0.78 H new ATOM 0 HB VAL A 28 62.313 11.725 -3.574 1.00 0.77 H new ATOM 0 HG11 VAL A 28 64.495 10.568 -3.385 1.00 1.33 H new ATOM 0 HG12 VAL A 28 63.218 9.667 -2.535 1.00 1.33 H new ATOM 0 HG13 VAL A 28 63.789 9.113 -4.127 1.00 1.33 H new ATOM 0 HG21 VAL A 28 63.942 11.879 -5.441 1.00 1.34 H new ATOM 0 HG22 VAL A 28 63.232 10.423 -6.180 1.00 1.34 H new ATOM 0 HG23 VAL A 28 62.270 11.915 -6.050 1.00 1.34 H new ATOM 454 N LEU A 29 59.772 10.358 -6.282 1.00 1.11 N ATOM 455 CA LEU A 29 58.760 11.102 -7.086 1.00 1.39 C ATOM 456 C LEU A 29 57.547 11.456 -6.222 1.00 1.56 C ATOM 457 O LEU A 29 56.854 12.421 -6.475 1.00 1.98 O ATOM 458 CB LEU A 29 58.361 10.144 -8.207 1.00 1.45 C ATOM 459 CG LEU A 29 59.178 10.462 -9.460 1.00 1.71 C ATOM 460 CD1 LEU A 29 58.800 11.852 -9.976 1.00 2.28 C ATOM 461 CD2 LEU A 29 60.669 10.436 -9.114 1.00 2.41 C ATOM 0 H LEU A 29 60.084 9.475 -6.687 1.00 1.11 H new ATOM 0 HA LEU A 29 59.154 12.041 -7.474 1.00 1.39 H new ATOM 0 HB2 LEU A 29 58.534 9.113 -7.898 1.00 1.45 H new ATOM 0 HB3 LEU A 29 57.296 10.239 -8.420 1.00 1.45 H new ATOM 0 HG LEU A 29 58.969 9.719 -10.230 1.00 1.71 H new ATOM 0 HD11 LEU A 29 59.382 12.079 -10.869 1.00 2.28 H new ATOM 0 HD12 LEU A 29 57.738 11.873 -10.220 1.00 2.28 H new ATOM 0 HD13 LEU A 29 59.010 12.595 -9.207 1.00 2.28 H new ATOM 0 HD21 LEU A 29 61.253 10.662 -10.006 1.00 2.41 H new ATOM 0 HD22 LEU A 29 60.877 11.180 -8.345 1.00 2.41 H new ATOM 0 HD23 LEU A 29 60.940 9.447 -8.744 1.00 2.41 H new ATOM 473 N GLY A 30 57.286 10.684 -5.203 1.00 1.92 N ATOM 474 CA GLY A 30 56.118 10.980 -4.326 1.00 2.16 C ATOM 475 C GLY A 30 56.603 11.624 -3.028 1.00 1.95 C ATOM 476 O GLY A 30 55.841 12.227 -2.299 1.00 2.01 O ATOM 0 H GLY A 30 57.830 9.862 -4.940 1.00 1.92 H new ATOM 0 HA2 GLY A 30 55.425 11.648 -4.839 1.00 2.16 H new ATOM 0 HA3 GLY A 30 55.573 10.062 -4.107 1.00 2.16 H new ATOM 480 N ALA A 31 57.869 11.504 -2.734 1.00 1.94 N ATOM 481 CA ALA A 31 58.406 12.111 -1.482 1.00 1.87 C ATOM 482 C ALA A 31 58.073 13.605 -1.432 1.00 2.03 C ATOM 483 O ALA A 31 57.713 14.204 -2.425 1.00 2.28 O ATOM 484 CB ALA A 31 59.918 11.901 -1.558 1.00 1.50 C ATOM 0 H ALA A 31 58.555 11.012 -3.306 1.00 1.94 H new ATOM 0 HA ALA A 31 57.976 11.661 -0.587 1.00 1.87 H new ATOM 0 HB1 ALA A 31 60.389 12.322 -0.670 1.00 1.50 H new ATOM 0 HB2 ALA A 31 60.135 10.834 -1.613 1.00 1.50 H new ATOM 0 HB3 ALA A 31 60.310 12.397 -2.446 1.00 1.50 H new ATOM 490 N GLU A 32 58.192 14.210 -0.281 1.00 2.22 N ATOM 491 CA GLU A 32 57.883 15.665 -0.169 1.00 2.52 C ATOM 492 C GLU A 32 59.177 16.483 -0.194 1.00 2.19 C ATOM 493 O GLU A 32 59.161 17.681 -0.400 1.00 2.44 O ATOM 494 CB GLU A 32 57.178 15.819 1.180 1.00 3.02 C ATOM 495 CG GLU A 32 55.762 15.244 1.087 1.00 3.65 C ATOM 496 CD GLU A 32 54.898 16.151 0.210 1.00 4.03 C ATOM 497 OE1 GLU A 32 54.507 17.205 0.685 1.00 4.34 O ATOM 498 OE2 GLU A 32 54.641 15.777 -0.922 1.00 4.40 O ATOM 0 H GLU A 32 58.489 13.761 0.585 1.00 2.22 H new ATOM 0 HA GLU A 32 57.266 16.020 -0.994 1.00 2.52 H new ATOM 0 HB2 GLU A 32 57.741 15.302 1.957 1.00 3.02 H new ATOM 0 HB3 GLU A 32 57.137 16.871 1.462 1.00 3.02 H new ATOM 0 HG2 GLU A 32 55.794 14.238 0.668 1.00 3.65 H new ATOM 0 HG3 GLU A 32 55.326 15.161 2.083 1.00 3.65 H new ATOM 505 N ASP A 33 60.297 15.847 0.012 1.00 1.88 N ATOM 506 CA ASP A 33 61.590 16.592 -0.002 1.00 1.82 C ATOM 507 C ASP A 33 62.542 15.978 -1.033 1.00 1.49 C ATOM 508 O ASP A 33 63.303 16.670 -1.677 1.00 1.70 O ATOM 509 CB ASP A 33 62.155 16.435 1.411 1.00 2.02 C ATOM 510 CG ASP A 33 62.575 14.981 1.635 1.00 2.43 C ATOM 511 OD1 ASP A 33 61.733 14.111 1.490 1.00 2.79 O ATOM 512 OD2 ASP A 33 63.735 14.763 1.947 1.00 2.98 O ATOM 0 H ASP A 33 60.374 14.845 0.189 1.00 1.88 H new ATOM 0 HA ASP A 33 61.460 17.640 -0.274 1.00 1.82 H new ATOM 0 HB2 ASP A 33 63.010 17.097 1.548 1.00 2.02 H new ATOM 0 HB3 ASP A 33 61.406 16.726 2.148 1.00 2.02 H new ATOM 517 N GLY A 34 62.504 14.683 -1.191 1.00 1.25 N ATOM 518 CA GLY A 34 63.406 14.025 -2.179 1.00 1.06 C ATOM 519 C GLY A 34 63.988 12.747 -1.569 1.00 0.97 C ATOM 520 O GLY A 34 65.149 12.436 -1.750 1.00 1.19 O ATOM 0 H GLY A 34 61.887 14.052 -0.679 1.00 1.25 H new ATOM 0 HA2 GLY A 34 62.855 13.788 -3.089 1.00 1.06 H new ATOM 0 HA3 GLY A 34 64.210 14.704 -2.462 1.00 1.06 H new ATOM 524 N CYS A 35 63.192 12.005 -0.848 1.00 0.83 N ATOM 525 CA CYS A 35 63.701 10.748 -0.228 1.00 0.79 C ATOM 526 C CYS A 35 62.836 9.560 -0.660 1.00 0.72 C ATOM 527 O CYS A 35 61.888 9.710 -1.405 1.00 0.75 O ATOM 528 CB CYS A 35 63.588 10.975 1.279 1.00 0.83 C ATOM 529 SG CYS A 35 64.813 12.202 1.799 1.00 1.87 S ATOM 0 H CYS A 35 62.211 12.215 -0.661 1.00 0.83 H new ATOM 0 HA CYS A 35 64.724 10.523 -0.529 1.00 0.79 H new ATOM 0 HB2 CYS A 35 62.585 11.318 1.532 1.00 0.83 H new ATOM 0 HB3 CYS A 35 63.748 10.038 1.812 1.00 0.83 H new ATOM 0 HG CYS A 35 64.207 13.296 2.154 1.00 1.87 H new ATOM 535 N ILE A 36 63.153 8.382 -0.198 1.00 0.68 N ATOM 536 CA ILE A 36 62.343 7.189 -0.587 1.00 0.69 C ATOM 537 C ILE A 36 61.570 6.670 0.628 1.00 0.78 C ATOM 538 O ILE A 36 62.061 5.856 1.387 1.00 0.91 O ATOM 539 CB ILE A 36 63.345 6.129 -1.071 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.605 6.794 -1.643 1.00 0.65 C ATOM 541 CG2 ILE A 36 62.691 5.282 -2.166 1.00 0.65 C ATOM 542 CD1 ILE A 36 65.646 5.721 -1.968 1.00 0.76 C ATOM 0 H ILE A 36 63.934 8.192 0.430 1.00 0.68 H new ATOM 0 HA ILE A 36 61.618 7.431 -1.364 1.00 0.69 H new ATOM 0 HB ILE A 36 63.628 5.504 -0.224 1.00 0.66 H new ATOM 0 HG12 ILE A 36 64.355 7.358 -2.542 1.00 0.65 H new ATOM 0 HG13 ILE A 36 65.012 7.505 -0.924 1.00 0.65 H new ATOM 0 HG21 ILE A 36 63.397 4.528 -2.513 1.00 0.65 H new ATOM 0 HG22 ILE A 36 61.804 4.791 -1.765 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.405 5.923 -3.000 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.541 6.193 -2.374 1.00 0.76 H new ATOM 0 HD12 ILE A 36 65.904 5.177 -1.059 1.00 0.76 H new ATOM 0 HD13 ILE A 36 65.237 5.027 -2.702 1.00 0.76 H new ATOM 554 N SER A 37 60.365 7.133 0.821 1.00 0.79 N ATOM 555 CA SER A 37 59.564 6.667 1.990 1.00 0.91 C ATOM 556 C SER A 37 59.188 5.193 1.821 1.00 0.85 C ATOM 557 O SER A 37 59.208 4.656 0.731 1.00 0.92 O ATOM 558 CB SER A 37 58.313 7.542 1.990 1.00 1.09 C ATOM 559 OG SER A 37 57.847 7.697 0.655 1.00 1.94 O ATOM 0 H SER A 37 59.900 7.814 0.220 1.00 0.79 H new ATOM 0 HA SER A 37 60.117 6.748 2.926 1.00 0.91 H new ATOM 0 HB2 SER A 37 57.538 7.088 2.607 1.00 1.09 H new ATOM 0 HB3 SER A 37 58.537 8.516 2.425 1.00 1.09 H new ATOM 0 HG SER A 37 57.043 8.257 0.652 1.00 1.94 H new ATOM 565 N THR A 38 58.842 4.534 2.894 1.00 0.88 N ATOM 566 CA THR A 38 58.462 3.097 2.798 1.00 1.02 C ATOM 567 C THR A 38 57.178 2.943 1.980 1.00 1.13 C ATOM 568 O THR A 38 56.904 1.896 1.425 1.00 1.48 O ATOM 569 CB THR A 38 58.235 2.650 4.241 1.00 1.12 C ATOM 570 OG1 THR A 38 57.941 1.261 4.265 1.00 1.47 O ATOM 571 CG2 THR A 38 57.066 3.432 4.832 1.00 1.25 C ATOM 0 H THR A 38 58.806 4.930 3.833 1.00 0.88 H new ATOM 0 HA THR A 38 59.227 2.500 2.302 1.00 1.02 H new ATOM 0 HB THR A 38 59.133 2.838 4.829 1.00 1.12 H new ATOM 0 HG1 THR A 38 57.797 0.973 5.191 1.00 1.47 H new ATOM 0 HG21 THR A 38 56.901 3.116 5.862 1.00 1.25 H new ATOM 0 HG22 THR A 38 57.294 4.498 4.812 1.00 1.25 H new ATOM 0 HG23 THR A 38 56.167 3.242 4.245 1.00 1.25 H new ATOM 579 N LYS A 39 56.386 3.977 1.901 1.00 1.09 N ATOM 580 CA LYS A 39 55.120 3.890 1.118 1.00 1.33 C ATOM 581 C LYS A 39 55.415 3.441 -0.316 1.00 1.20 C ATOM 582 O LYS A 39 54.625 2.758 -0.937 1.00 1.45 O ATOM 583 CB LYS A 39 54.550 5.308 1.130 1.00 1.57 C ATOM 584 CG LYS A 39 53.115 5.285 0.601 1.00 2.27 C ATOM 585 CD LYS A 39 52.224 4.503 1.570 1.00 2.86 C ATOM 586 CE LYS A 39 50.758 4.666 1.162 1.00 3.52 C ATOM 587 NZ LYS A 39 50.095 5.275 2.348 1.00 4.37 N ATOM 0 H LYS A 39 56.561 4.879 2.345 1.00 1.09 H new ATOM 0 HA LYS A 39 54.422 3.167 1.539 1.00 1.33 H new ATOM 0 HB2 LYS A 39 54.569 5.711 2.143 1.00 1.57 H new ATOM 0 HB3 LYS A 39 55.165 5.964 0.514 1.00 1.57 H new ATOM 0 HG2 LYS A 39 52.742 6.303 0.488 1.00 2.27 H new ATOM 0 HG3 LYS A 39 53.088 4.824 -0.387 1.00 2.27 H new ATOM 0 HD2 LYS A 39 52.499 3.448 1.563 1.00 2.86 H new ATOM 0 HD3 LYS A 39 52.371 4.864 2.588 1.00 2.86 H new ATOM 0 HE2 LYS A 39 50.661 5.305 0.284 1.00 3.52 H new ATOM 0 HE3 LYS A 39 50.309 3.705 0.909 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 49.085 5.418 2.146 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 50.198 4.642 3.167 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 50.538 6.191 2.561 1.00 4.37 H new ATOM 601 N GLU A 40 56.545 3.822 -0.846 1.00 0.96 N ATOM 602 CA GLU A 40 56.887 3.419 -2.240 1.00 0.95 C ATOM 603 C GLU A 40 57.985 2.350 -2.226 1.00 0.84 C ATOM 604 O GLU A 40 58.157 1.613 -3.176 1.00 0.95 O ATOM 605 CB GLU A 40 57.394 4.697 -2.910 1.00 1.08 C ATOM 606 CG GLU A 40 56.908 4.742 -4.360 1.00 1.33 C ATOM 607 CD GLU A 40 56.309 6.117 -4.656 1.00 1.85 C ATOM 608 OE1 GLU A 40 55.366 6.489 -3.978 1.00 1.99 O ATOM 609 OE2 GLU A 40 56.803 6.776 -5.556 1.00 2.70 O ATOM 0 H GLU A 40 57.246 4.394 -0.375 1.00 0.96 H new ATOM 0 HA GLU A 40 56.034 2.993 -2.768 1.00 0.95 H new ATOM 0 HB2 GLU A 40 57.034 5.572 -2.368 1.00 1.08 H new ATOM 0 HB3 GLU A 40 58.483 4.729 -2.879 1.00 1.08 H new ATOM 0 HG2 GLU A 40 57.737 4.541 -5.039 1.00 1.33 H new ATOM 0 HG3 GLU A 40 56.162 3.965 -4.529 1.00 1.33 H new ATOM 616 N LEU A 41 58.730 2.265 -1.158 1.00 0.81 N ATOM 617 CA LEU A 41 59.815 1.244 -1.088 1.00 0.75 C ATOM 618 C LEU A 41 59.316 -0.096 -1.635 1.00 0.77 C ATOM 619 O LEU A 41 59.961 -0.723 -2.452 1.00 0.77 O ATOM 620 CB LEU A 41 60.155 1.129 0.400 1.00 0.82 C ATOM 621 CG LEU A 41 61.326 0.159 0.592 1.00 0.89 C ATOM 622 CD1 LEU A 41 60.836 -1.279 0.410 1.00 1.10 C ATOM 623 CD2 LEU A 41 62.418 0.459 -0.439 1.00 1.20 C ATOM 0 H LEU A 41 58.635 2.857 -0.332 1.00 0.81 H new ATOM 0 HA LEU A 41 60.685 1.522 -1.682 1.00 0.75 H new ATOM 0 HB2 LEU A 41 60.414 2.109 0.800 1.00 0.82 H new ATOM 0 HB3 LEU A 41 59.285 0.778 0.955 1.00 0.82 H new ATOM 0 HG LEU A 41 61.732 0.281 1.596 1.00 0.89 H new ATOM 0 HD11 LEU A 41 61.670 -1.968 0.547 1.00 1.10 H new ATOM 0 HD12 LEU A 41 60.062 -1.496 1.146 1.00 1.10 H new ATOM 0 HD13 LEU A 41 60.427 -1.400 -0.593 1.00 1.10 H new ATOM 0 HD21 LEU A 41 63.249 -0.232 -0.300 1.00 1.20 H new ATOM 0 HD22 LEU A 41 62.012 0.341 -1.444 1.00 1.20 H new ATOM 0 HD23 LEU A 41 62.771 1.482 -0.308 1.00 1.20 H new ATOM 635 N GLY A 42 58.173 -0.541 -1.191 1.00 0.88 N ATOM 636 CA GLY A 42 57.635 -1.839 -1.687 1.00 1.02 C ATOM 637 C GLY A 42 57.701 -1.868 -3.216 1.00 0.99 C ATOM 638 O GLY A 42 58.388 -2.681 -3.802 1.00 1.11 O ATOM 0 H GLY A 42 57.588 -0.062 -0.506 1.00 0.88 H new ATOM 0 HA2 GLY A 42 58.211 -2.666 -1.272 1.00 1.02 H new ATOM 0 HA3 GLY A 42 56.605 -1.969 -1.354 1.00 1.02 H new ATOM 642 N LYS A 43 56.990 -0.988 -3.867 1.00 0.91 N ATOM 643 CA LYS A 43 57.012 -0.965 -5.359 1.00 1.00 C ATOM 644 C LYS A 43 58.455 -0.912 -5.866 1.00 0.84 C ATOM 645 O LYS A 43 58.812 -1.570 -6.822 1.00 0.89 O ATOM 646 CB LYS A 43 56.262 0.312 -5.743 1.00 1.12 C ATOM 647 CG LYS A 43 54.865 -0.050 -6.252 1.00 1.32 C ATOM 648 CD LYS A 43 54.058 1.231 -6.475 1.00 1.85 C ATOM 649 CE LYS A 43 52.938 1.318 -5.436 1.00 2.24 C ATOM 650 NZ LYS A 43 53.048 2.690 -4.867 1.00 2.80 N ATOM 0 H LYS A 43 56.395 -0.284 -3.431 1.00 0.91 H new ATOM 0 HA LYS A 43 56.556 -1.854 -5.794 1.00 1.00 H new ATOM 0 HB2 LYS A 43 56.186 0.975 -4.881 1.00 1.12 H new ATOM 0 HB3 LYS A 43 56.813 0.852 -6.513 1.00 1.12 H new ATOM 0 HG2 LYS A 43 54.939 -0.613 -7.183 1.00 1.32 H new ATOM 0 HG3 LYS A 43 54.358 -0.692 -5.531 1.00 1.32 H new ATOM 0 HD2 LYS A 43 54.709 2.102 -6.397 1.00 1.85 H new ATOM 0 HD3 LYS A 43 53.637 1.237 -7.480 1.00 1.85 H new ATOM 0 HE2 LYS A 43 51.962 1.157 -5.893 1.00 2.24 H new ATOM 0 HE3 LYS A 43 53.057 0.559 -4.663 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 52.312 2.827 -4.145 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 53.985 2.812 -4.433 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 52.924 3.391 -5.625 1.00 2.80 H new ATOM 664 N VAL A 44 59.286 -0.130 -5.232 1.00 0.75 N ATOM 665 CA VAL A 44 60.706 -0.033 -5.676 1.00 0.68 C ATOM 666 C VAL A 44 61.350 -1.422 -5.697 1.00 0.68 C ATOM 667 O VAL A 44 61.879 -1.856 -6.700 1.00 0.76 O ATOM 668 CB VAL A 44 61.383 0.858 -4.634 1.00 0.72 C ATOM 669 CG1 VAL A 44 62.872 0.988 -4.959 1.00 1.10 C ATOM 670 CG2 VAL A 44 60.734 2.243 -4.653 1.00 1.70 C ATOM 0 H VAL A 44 59.043 0.446 -4.426 1.00 0.75 H new ATOM 0 HA VAL A 44 60.799 0.373 -6.683 1.00 0.68 H new ATOM 0 HB VAL A 44 61.267 0.413 -3.646 1.00 0.72 H new ATOM 0 HG11 VAL A 44 63.353 1.623 -4.215 1.00 1.10 H new ATOM 0 HG12 VAL A 44 63.335 0.001 -4.947 1.00 1.10 H new ATOM 0 HG13 VAL A 44 62.991 1.432 -5.947 1.00 1.10 H new ATOM 0 HG21 VAL A 44 61.215 2.880 -3.911 1.00 1.70 H new ATOM 0 HG22 VAL A 44 60.851 2.686 -5.642 1.00 1.70 H new ATOM 0 HG23 VAL A 44 59.673 2.151 -4.420 1.00 1.70 H new ATOM 680 N MET A 45 61.307 -2.123 -4.597 1.00 0.79 N ATOM 681 CA MET A 45 61.915 -3.484 -4.556 1.00 0.99 C ATOM 682 C MET A 45 61.394 -4.332 -5.720 1.00 1.03 C ATOM 683 O MET A 45 62.112 -5.127 -6.292 1.00 1.16 O ATOM 684 CB MET A 45 61.466 -4.079 -3.221 1.00 1.26 C ATOM 685 CG MET A 45 62.385 -3.582 -2.102 1.00 1.54 C ATOM 686 SD MET A 45 63.548 -4.893 -1.653 1.00 2.11 S ATOM 687 CE MET A 45 64.774 -3.841 -0.839 1.00 1.74 C ATOM 0 H MET A 45 60.878 -1.813 -3.725 1.00 0.79 H new ATOM 0 HA MET A 45 63.001 -3.453 -4.645 1.00 0.99 H new ATOM 0 HB2 MET A 45 60.435 -3.793 -3.012 1.00 1.26 H new ATOM 0 HB3 MET A 45 61.491 -5.168 -3.270 1.00 1.26 H new ATOM 0 HG2 MET A 45 62.928 -2.695 -2.429 1.00 1.54 H new ATOM 0 HG3 MET A 45 61.794 -3.291 -1.233 1.00 1.54 H new ATOM 0 HE1 MET A 45 65.598 -4.456 -0.477 1.00 1.74 H new ATOM 0 HE2 MET A 45 65.154 -3.108 -1.550 1.00 1.74 H new ATOM 0 HE3 MET A 45 64.310 -3.325 0.001 1.00 1.74 H new ATOM 697 N ARG A 46 60.146 -4.171 -6.069 1.00 1.05 N ATOM 698 CA ARG A 46 59.576 -4.972 -7.191 1.00 1.22 C ATOM 699 C ARG A 46 60.277 -4.626 -8.509 1.00 1.26 C ATOM 700 O ARG A 46 60.348 -5.434 -9.414 1.00 1.51 O ATOM 701 CB ARG A 46 58.100 -4.575 -7.248 1.00 1.28 C ATOM 702 CG ARG A 46 57.296 -5.458 -6.292 1.00 1.46 C ATOM 703 CD ARG A 46 55.869 -5.617 -6.822 1.00 1.98 C ATOM 704 NE ARG A 46 55.305 -4.238 -6.826 1.00 2.34 N ATOM 705 CZ ARG A 46 54.012 -4.061 -6.817 1.00 2.82 C ATOM 706 NH1 ARG A 46 53.289 -4.569 -5.857 1.00 3.26 N ATOM 707 NH2 ARG A 46 53.441 -3.375 -7.770 1.00 3.34 N ATOM 0 H ARG A 46 59.497 -3.520 -5.626 1.00 1.05 H new ATOM 0 HA ARG A 46 59.707 -6.043 -7.039 1.00 1.22 H new ATOM 0 HB2 ARG A 46 57.984 -3.526 -6.975 1.00 1.28 H new ATOM 0 HB3 ARG A 46 57.722 -4.684 -8.265 1.00 1.28 H new ATOM 0 HG2 ARG A 46 57.771 -6.435 -6.196 1.00 1.46 H new ATOM 0 HG3 ARG A 46 57.278 -5.013 -5.297 1.00 1.46 H new ATOM 0 HD2 ARG A 46 55.865 -6.048 -7.823 1.00 1.98 H new ATOM 0 HD3 ARG A 46 55.283 -6.281 -6.187 1.00 1.98 H new ATOM 0 HE ARG A 46 55.930 -3.432 -6.836 1.00 2.34 H new ATOM 0 HH11 ARG A 46 53.734 -5.105 -5.112 1.00 3.26 H new ATOM 0 HH12 ARG A 46 52.279 -4.430 -5.851 1.00 3.26 H new ATOM 0 HH21 ARG A 46 54.005 -2.978 -8.521 1.00 3.34 H new ATOM 0 HH22 ARG A 46 52.430 -3.236 -7.763 1.00 3.34 H new ATOM 721 N MET A 47 60.795 -3.434 -8.626 1.00 1.11 N ATOM 722 CA MET A 47 61.488 -3.047 -9.889 1.00 1.26 C ATOM 723 C MET A 47 62.923 -3.579 -9.891 1.00 1.19 C ATOM 724 O MET A 47 63.332 -4.285 -10.791 1.00 1.31 O ATOM 725 CB MET A 47 61.484 -1.518 -9.893 1.00 1.28 C ATOM 726 CG MET A 47 60.063 -1.008 -9.649 1.00 1.46 C ATOM 727 SD MET A 47 60.115 0.755 -9.245 1.00 1.99 S ATOM 728 CE MET A 47 61.277 1.250 -10.540 1.00 2.19 C ATOM 0 H MET A 47 60.769 -2.713 -7.905 1.00 1.11 H new ATOM 0 HA MET A 47 60.996 -3.458 -10.770 1.00 1.26 H new ATOM 0 HB2 MET A 47 62.154 -1.141 -9.121 1.00 1.28 H new ATOM 0 HB3 MET A 47 61.856 -1.146 -10.848 1.00 1.28 H new ATOM 0 HG2 MET A 47 59.450 -1.171 -10.535 1.00 1.46 H new ATOM 0 HG3 MET A 47 59.600 -1.565 -8.834 1.00 1.46 H new ATOM 0 HE1 MET A 47 61.230 2.330 -10.678 1.00 2.19 H new ATOM 0 HE2 MET A 47 62.288 0.965 -10.250 1.00 2.19 H new ATOM 0 HE3 MET A 47 61.014 0.753 -11.474 1.00 2.19 H new ATOM 738 N LEU A 48 63.693 -3.245 -8.892 1.00 1.09 N ATOM 739 CA LEU A 48 65.101 -3.733 -8.842 1.00 1.18 C ATOM 740 C LEU A 48 65.135 -5.261 -8.954 1.00 1.51 C ATOM 741 O LEU A 48 66.100 -5.837 -9.416 1.00 1.89 O ATOM 742 CB LEU A 48 65.628 -3.280 -7.480 1.00 1.18 C ATOM 743 CG LEU A 48 65.587 -1.753 -7.402 1.00 1.35 C ATOM 744 CD1 LEU A 48 65.633 -1.312 -5.937 1.00 2.05 C ATOM 745 CD2 LEU A 48 66.792 -1.174 -8.144 1.00 1.70 C ATOM 0 H LEU A 48 63.409 -2.656 -8.109 1.00 1.09 H new ATOM 0 HA LEU A 48 65.704 -3.343 -9.661 1.00 1.18 H new ATOM 0 HB2 LEU A 48 65.024 -3.712 -6.682 1.00 1.18 H new ATOM 0 HB3 LEU A 48 66.648 -3.635 -7.336 1.00 1.18 H new ATOM 0 HG LEU A 48 64.666 -1.392 -7.860 1.00 1.35 H new ATOM 0 HD11 LEU A 48 65.604 -0.224 -5.884 1.00 2.05 H new ATOM 0 HD12 LEU A 48 64.775 -1.725 -5.406 1.00 2.05 H new ATOM 0 HD13 LEU A 48 66.553 -1.673 -5.477 1.00 2.05 H new ATOM 0 HD21 LEU A 48 66.764 -0.086 -8.089 1.00 1.70 H new ATOM 0 HD22 LEU A 48 67.711 -1.537 -7.684 1.00 1.70 H new ATOM 0 HD23 LEU A 48 66.761 -1.486 -9.188 1.00 1.70 H new ATOM 757 N GLY A 49 64.089 -5.919 -8.536 1.00 1.56 N ATOM 758 CA GLY A 49 64.063 -7.407 -8.621 1.00 1.97 C ATOM 759 C GLY A 49 63.957 -8.000 -7.215 1.00 1.69 C ATOM 760 O GLY A 49 64.427 -9.089 -6.955 1.00 1.87 O ATOM 0 H GLY A 49 63.252 -5.492 -8.140 1.00 1.56 H new ATOM 0 HA2 GLY A 49 63.218 -7.732 -9.228 1.00 1.97 H new ATOM 0 HA3 GLY A 49 64.966 -7.769 -9.112 1.00 1.97 H new ATOM 764 N GLN A 50 63.345 -7.291 -6.307 1.00 1.38 N ATOM 765 CA GLN A 50 63.211 -7.817 -4.918 1.00 1.26 C ATOM 766 C GLN A 50 61.740 -8.099 -4.599 1.00 1.19 C ATOM 767 O GLN A 50 60.847 -7.626 -5.274 1.00 1.25 O ATOM 768 CB GLN A 50 63.751 -6.705 -4.018 1.00 1.39 C ATOM 769 CG GLN A 50 65.138 -6.282 -4.504 1.00 1.69 C ATOM 770 CD GLN A 50 66.172 -7.320 -4.067 1.00 2.12 C ATOM 771 OE1 GLN A 50 65.839 -8.464 -3.830 1.00 2.58 O ATOM 772 NE2 GLN A 50 67.423 -6.967 -3.949 1.00 2.76 N ATOM 0 H GLN A 50 62.932 -6.372 -6.466 1.00 1.38 H new ATOM 0 HA GLN A 50 63.752 -8.753 -4.777 1.00 1.26 H new ATOM 0 HB2 GLN A 50 63.074 -5.851 -4.031 1.00 1.39 H new ATOM 0 HB3 GLN A 50 63.806 -7.052 -2.986 1.00 1.39 H new ATOM 0 HG2 GLN A 50 65.141 -6.186 -5.590 1.00 1.69 H new ATOM 0 HG3 GLN A 50 65.395 -5.304 -4.097 1.00 1.69 H new ATOM 0 HE21 GLN A 50 67.703 -6.007 -4.148 1.00 2.76 H new ATOM 0 HE22 GLN A 50 68.121 -7.652 -3.658 1.00 2.76 H new ATOM 781 N ASN A 51 61.481 -8.867 -3.575 1.00 1.22 N ATOM 782 CA ASN A 51 60.068 -9.178 -3.213 1.00 1.29 C ATOM 783 C ASN A 51 59.918 -9.267 -1.692 1.00 1.25 C ATOM 784 O ASN A 51 59.680 -10.330 -1.153 1.00 1.41 O ATOM 785 CB ASN A 51 59.783 -10.533 -3.862 1.00 1.54 C ATOM 786 CG ASN A 51 58.748 -10.358 -4.975 1.00 1.88 C ATOM 787 OD1 ASN A 51 57.560 -10.360 -4.721 1.00 2.25 O ATOM 788 ND2 ASN A 51 59.151 -10.206 -6.207 1.00 2.57 N ATOM 0 H ASN A 51 62.187 -9.292 -2.974 1.00 1.22 H new ATOM 0 HA ASN A 51 59.375 -8.409 -3.554 1.00 1.29 H new ATOM 0 HB2 ASN A 51 60.702 -10.954 -4.269 1.00 1.54 H new ATOM 0 HB3 ASN A 51 59.414 -11.236 -3.115 1.00 1.54 H new ATOM 0 HD21 ASN A 51 58.469 -10.089 -6.956 1.00 2.57 H new ATOM 0 HD22 ASN A 51 60.148 -10.204 -6.421 1.00 2.57 H new ATOM 795 N PRO A 52 60.065 -8.139 -1.050 1.00 1.15 N ATOM 796 CA PRO A 52 59.946 -8.082 0.426 1.00 1.20 C ATOM 797 C PRO A 52 58.477 -8.167 0.846 1.00 1.33 C ATOM 798 O PRO A 52 57.592 -7.723 0.141 1.00 1.45 O ATOM 799 CB PRO A 52 60.530 -6.717 0.778 1.00 1.19 C ATOM 800 CG PRO A 52 60.356 -5.886 -0.456 1.00 1.20 C ATOM 801 CD PRO A 52 60.354 -6.827 -1.636 1.00 1.14 C ATOM 0 HA PRO A 52 60.456 -8.903 0.930 1.00 1.20 H new ATOM 0 HB2 PRO A 52 60.011 -6.274 1.628 1.00 1.19 H new ATOM 0 HB3 PRO A 52 61.582 -6.798 1.054 1.00 1.19 H new ATOM 0 HG2 PRO A 52 59.423 -5.324 -0.412 1.00 1.20 H new ATOM 0 HG3 PRO A 52 61.163 -5.159 -0.546 1.00 1.20 H new ATOM 0 HD2 PRO A 52 59.599 -6.544 -2.370 1.00 1.14 H new ATOM 0 HD3 PRO A 52 61.315 -6.823 -2.150 1.00 1.14 H new ATOM 809 N THR A 53 58.209 -8.730 1.991 1.00 1.39 N ATOM 810 CA THR A 53 56.797 -8.839 2.455 1.00 1.58 C ATOM 811 C THR A 53 56.348 -7.516 3.080 1.00 1.47 C ATOM 812 O THR A 53 57.124 -6.587 3.190 1.00 1.27 O ATOM 813 CB THR A 53 56.804 -9.953 3.505 1.00 1.77 C ATOM 814 OG1 THR A 53 58.145 -10.250 3.874 1.00 1.69 O ATOM 815 CG2 THR A 53 56.143 -11.205 2.928 1.00 1.97 C ATOM 0 H THR A 53 58.906 -9.119 2.626 1.00 1.39 H new ATOM 0 HA THR A 53 56.110 -9.058 1.638 1.00 1.58 H new ATOM 0 HB THR A 53 56.250 -9.625 4.385 1.00 1.77 H new ATOM 0 HG1 THR A 53 58.169 -11.096 4.368 1.00 1.69 H new ATOM 0 HG21 THR A 53 56.149 -11.997 3.677 1.00 1.97 H new ATOM 0 HG22 THR A 53 55.114 -10.977 2.648 1.00 1.97 H new ATOM 0 HG23 THR A 53 56.694 -11.534 2.047 1.00 1.97 H new ATOM 823 N PRO A 54 55.105 -7.478 3.476 1.00 1.64 N ATOM 824 CA PRO A 54 54.544 -6.256 4.104 1.00 1.63 C ATOM 825 C PRO A 54 55.128 -6.074 5.506 1.00 1.55 C ATOM 826 O PRO A 54 55.656 -5.032 5.840 1.00 1.47 O ATOM 827 CB PRO A 54 53.046 -6.542 4.168 1.00 1.92 C ATOM 828 CG PRO A 54 52.939 -8.034 4.165 1.00 2.08 C ATOM 829 CD PRO A 54 54.114 -8.555 3.378 1.00 1.93 C ATOM 0 HA PRO A 54 54.771 -5.342 3.555 1.00 1.63 H new ATOM 0 HB2 PRO A 54 52.600 -6.116 5.067 1.00 1.92 H new ATOM 0 HB3 PRO A 54 52.524 -6.107 3.316 1.00 1.92 H new ATOM 0 HG2 PRO A 54 52.952 -8.424 5.183 1.00 2.08 H new ATOM 0 HG3 PRO A 54 52.000 -8.353 3.713 1.00 2.08 H new ATOM 0 HD2 PRO A 54 54.494 -9.487 3.796 1.00 1.93 H new ATOM 0 HD3 PRO A 54 53.844 -8.757 2.342 1.00 1.93 H new ATOM 837 N GLU A 55 55.044 -7.086 6.324 1.00 1.61 N ATOM 838 CA GLU A 55 55.601 -6.980 7.702 1.00 1.58 C ATOM 839 C GLU A 55 57.119 -6.790 7.636 1.00 1.42 C ATOM 840 O GLU A 55 57.748 -6.392 8.596 1.00 1.36 O ATOM 841 CB GLU A 55 55.253 -8.310 8.370 1.00 1.74 C ATOM 842 CG GLU A 55 54.750 -8.055 9.792 1.00 2.16 C ATOM 843 CD GLU A 55 55.116 -9.243 10.683 1.00 2.56 C ATOM 844 OE1 GLU A 55 56.204 -9.768 10.520 1.00 2.83 O ATOM 845 OE2 GLU A 55 54.299 -9.609 11.513 1.00 3.10 O ATOM 0 H GLU A 55 54.613 -7.983 6.098 1.00 1.61 H new ATOM 0 HA GLU A 55 55.196 -6.131 8.253 1.00 1.58 H new ATOM 0 HB2 GLU A 55 54.490 -8.830 7.791 1.00 1.74 H new ATOM 0 HB3 GLU A 55 56.130 -8.957 8.394 1.00 1.74 H new ATOM 0 HG2 GLU A 55 55.192 -7.141 10.187 1.00 2.16 H new ATOM 0 HG3 GLU A 55 53.670 -7.910 9.787 1.00 2.16 H new ATOM 852 N GLU A 56 57.708 -7.074 6.507 1.00 1.38 N ATOM 853 CA GLU A 56 59.184 -6.913 6.371 1.00 1.26 C ATOM 854 C GLU A 56 59.521 -5.495 5.904 1.00 1.14 C ATOM 855 O GLU A 56 60.545 -4.943 6.255 1.00 1.07 O ATOM 856 CB GLU A 56 59.597 -7.938 5.314 1.00 1.32 C ATOM 857 CG GLU A 56 60.076 -9.218 6.001 1.00 2.10 C ATOM 858 CD GLU A 56 61.572 -9.408 5.744 1.00 2.79 C ATOM 859 OE1 GLU A 56 62.205 -8.454 5.322 1.00 3.18 O ATOM 860 OE2 GLU A 56 62.058 -10.503 5.972 1.00 3.40 O ATOM 0 H GLU A 56 57.230 -7.411 5.671 1.00 1.38 H new ATOM 0 HA GLU A 56 59.705 -7.068 7.316 1.00 1.26 H new ATOM 0 HB2 GLU A 56 58.755 -8.158 4.658 1.00 1.32 H new ATOM 0 HB3 GLU A 56 60.391 -7.530 4.688 1.00 1.32 H new ATOM 0 HG2 GLU A 56 59.885 -9.161 7.073 1.00 2.10 H new ATOM 0 HG3 GLU A 56 59.520 -10.076 5.623 1.00 2.10 H new ATOM 867 N LEU A 57 58.670 -4.903 5.111 1.00 1.17 N ATOM 868 CA LEU A 57 58.944 -3.523 4.618 1.00 1.13 C ATOM 869 C LEU A 57 59.312 -2.603 5.785 1.00 1.06 C ATOM 870 O LEU A 57 60.472 -2.352 6.047 1.00 1.02 O ATOM 871 CB LEU A 57 57.638 -3.067 3.965 1.00 1.24 C ATOM 872 CG LEU A 57 57.836 -2.960 2.451 1.00 1.41 C ATOM 873 CD1 LEU A 57 57.708 -4.347 1.819 1.00 1.93 C ATOM 874 CD2 LEU A 57 56.770 -2.031 1.863 1.00 1.87 C ATOM 0 H LEU A 57 57.797 -5.315 4.783 1.00 1.17 H new ATOM 0 HA LEU A 57 59.780 -3.495 3.919 1.00 1.13 H new ATOM 0 HB2 LEU A 57 56.840 -3.775 4.189 1.00 1.24 H new ATOM 0 HB3 LEU A 57 57.333 -2.103 4.372 1.00 1.24 H new ATOM 0 HG LEU A 57 58.827 -2.557 2.242 1.00 1.41 H new ATOM 0 HD11 LEU A 57 57.849 -4.270 0.741 1.00 1.93 H new ATOM 0 HD12 LEU A 57 58.466 -5.009 2.238 1.00 1.93 H new ATOM 0 HD13 LEU A 57 56.718 -4.752 2.027 1.00 1.93 H new ATOM 0 HD21 LEU A 57 56.910 -1.954 0.785 1.00 1.87 H new ATOM 0 HD22 LEU A 57 55.780 -2.435 2.073 1.00 1.87 H new ATOM 0 HD23 LEU A 57 56.861 -1.042 2.313 1.00 1.87 H new ATOM 886 N GLN A 58 58.335 -2.096 6.488 1.00 1.09 N ATOM 887 CA GLN A 58 58.633 -1.191 7.636 1.00 1.08 C ATOM 888 C GLN A 58 59.808 -1.735 8.452 1.00 1.04 C ATOM 889 O GLN A 58 60.772 -1.041 8.710 1.00 1.05 O ATOM 890 CB GLN A 58 57.355 -1.182 8.476 1.00 1.15 C ATOM 891 CG GLN A 58 57.274 0.122 9.273 1.00 1.39 C ATOM 892 CD GLN A 58 58.615 0.388 9.959 1.00 1.62 C ATOM 893 OE1 GLN A 58 58.833 -0.034 11.078 1.00 2.20 O ATOM 894 NE2 GLN A 58 59.530 1.075 9.332 1.00 1.88 N ATOM 0 H GLN A 58 57.344 -2.269 6.317 1.00 1.09 H new ATOM 0 HA GLN A 58 58.913 -0.190 7.308 1.00 1.08 H new ATOM 0 HB2 GLN A 58 56.482 -1.280 7.830 1.00 1.15 H new ATOM 0 HB3 GLN A 58 57.347 -2.036 9.154 1.00 1.15 H new ATOM 0 HG2 GLN A 58 57.022 0.950 8.610 1.00 1.39 H new ATOM 0 HG3 GLN A 58 56.480 0.057 10.017 1.00 1.39 H new ATOM 0 HE21 GLN A 58 59.348 1.429 8.393 1.00 1.88 H new ATOM 0 HE22 GLN A 58 60.428 1.258 9.781 1.00 1.88 H new ATOM 903 N GLU A 59 59.737 -2.971 8.863 1.00 1.07 N ATOM 904 CA GLU A 59 60.852 -3.557 9.663 1.00 1.09 C ATOM 905 C GLU A 59 62.184 -3.383 8.929 1.00 1.07 C ATOM 906 O GLU A 59 63.146 -2.887 9.480 1.00 1.08 O ATOM 907 CB GLU A 59 60.506 -5.041 9.799 1.00 1.17 C ATOM 908 CG GLU A 59 61.495 -5.708 10.758 1.00 1.28 C ATOM 909 CD GLU A 59 61.111 -7.176 10.950 1.00 1.84 C ATOM 910 OE1 GLU A 59 60.303 -7.663 10.178 1.00 2.48 O ATOM 911 OE2 GLU A 59 61.634 -7.788 11.865 1.00 2.18 O ATOM 0 H GLU A 59 58.956 -3.601 8.680 1.00 1.07 H new ATOM 0 HA GLU A 59 60.960 -3.072 10.633 1.00 1.09 H new ATOM 0 HB2 GLU A 59 59.488 -5.156 10.171 1.00 1.17 H new ATOM 0 HB3 GLU A 59 60.545 -5.526 8.824 1.00 1.17 H new ATOM 0 HG2 GLU A 59 62.508 -5.635 10.361 1.00 1.28 H new ATOM 0 HG3 GLU A 59 61.491 -5.192 11.718 1.00 1.28 H new ATOM 918 N MET A 60 62.247 -3.787 7.689 1.00 1.08 N ATOM 919 CA MET A 60 63.519 -3.646 6.923 1.00 1.09 C ATOM 920 C MET A 60 64.016 -2.199 6.979 1.00 1.10 C ATOM 921 O MET A 60 65.201 -1.939 6.952 1.00 1.47 O ATOM 922 CB MET A 60 63.164 -4.036 5.488 1.00 1.09 C ATOM 923 CG MET A 60 64.399 -3.884 4.598 1.00 1.42 C ATOM 924 SD MET A 60 64.580 -5.354 3.558 1.00 1.89 S ATOM 925 CE MET A 60 64.927 -6.534 4.887 1.00 1.71 C ATOM 0 H MET A 60 61.474 -4.208 7.174 1.00 1.08 H new ATOM 0 HA MET A 60 64.315 -4.270 7.330 1.00 1.09 H new ATOM 0 HB2 MET A 60 62.805 -5.065 5.458 1.00 1.09 H new ATOM 0 HB3 MET A 60 62.356 -3.405 5.118 1.00 1.09 H new ATOM 0 HG2 MET A 60 64.304 -2.995 3.975 1.00 1.42 H new ATOM 0 HG3 MET A 60 65.289 -3.749 5.213 1.00 1.42 H new ATOM 0 HE1 MET A 60 65.382 -7.431 4.467 1.00 1.71 H new ATOM 0 HE2 MET A 60 65.611 -6.082 5.605 1.00 1.71 H new ATOM 0 HE3 MET A 60 63.997 -6.800 5.389 1.00 1.71 H new ATOM 935 N ILE A 61 63.118 -1.255 7.057 1.00 0.91 N ATOM 936 CA ILE A 61 63.543 0.173 7.116 1.00 0.95 C ATOM 937 C ILE A 61 63.621 0.642 8.571 1.00 0.94 C ATOM 938 O ILE A 61 64.068 1.733 8.858 1.00 1.06 O ATOM 939 CB ILE A 61 62.458 0.942 6.364 1.00 1.03 C ATOM 940 CG1 ILE A 61 62.450 0.508 4.896 1.00 1.35 C ATOM 941 CG2 ILE A 61 62.742 2.443 6.451 1.00 1.55 C ATOM 942 CD1 ILE A 61 61.053 0.722 4.309 1.00 1.56 C ATOM 0 H ILE A 61 62.110 -1.410 7.082 1.00 0.91 H new ATOM 0 HA ILE A 61 64.529 0.328 6.679 1.00 0.95 H new ATOM 0 HB ILE A 61 61.487 0.730 6.811 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.185 1.082 4.332 1.00 1.35 H new ATOM 0 HG13 ILE A 61 62.734 -0.541 4.814 1.00 1.35 H new ATOM 0 HG21 ILE A 61 61.968 2.991 5.914 1.00 1.55 H new ATOM 0 HG22 ILE A 61 62.748 2.752 7.496 1.00 1.55 H new ATOM 0 HG23 ILE A 61 63.713 2.656 6.004 1.00 1.55 H new ATOM 0 HD11 ILE A 61 61.046 0.413 3.264 1.00 1.56 H new ATOM 0 HD12 ILE A 61 60.329 0.129 4.867 1.00 1.56 H new ATOM 0 HD13 ILE A 61 60.787 1.777 4.377 1.00 1.56 H new ATOM 954 N ASP A 62 63.188 -0.177 9.489 1.00 1.09 N ATOM 955 CA ASP A 62 63.235 0.222 10.925 1.00 1.09 C ATOM 956 C ASP A 62 64.422 -0.448 11.622 1.00 1.11 C ATOM 957 O ASP A 62 64.614 -0.305 12.814 1.00 1.24 O ATOM 958 CB ASP A 62 61.916 -0.273 11.517 1.00 1.22 C ATOM 959 CG ASP A 62 61.545 0.584 12.728 1.00 1.40 C ATOM 960 OD1 ASP A 62 62.444 0.948 13.469 1.00 1.91 O ATOM 961 OD2 ASP A 62 60.369 0.865 12.893 1.00 1.87 O ATOM 0 H ASP A 62 62.804 -1.104 9.308 1.00 1.09 H new ATOM 0 HA ASP A 62 63.360 1.298 11.051 1.00 1.09 H new ATOM 0 HB2 ASP A 62 61.127 -0.222 10.767 1.00 1.22 H new ATOM 0 HB3 ASP A 62 62.008 -1.318 11.812 1.00 1.22 H new ATOM 966 N GLU A 63 65.219 -1.178 10.892 1.00 1.18 N ATOM 967 CA GLU A 63 66.389 -1.856 11.519 1.00 1.31 C ATOM 968 C GLU A 63 67.694 -1.357 10.890 1.00 1.18 C ATOM 969 O GLU A 63 68.770 -1.595 11.401 1.00 1.41 O ATOM 970 CB GLU A 63 66.187 -3.345 11.231 1.00 1.50 C ATOM 971 CG GLU A 63 66.400 -3.612 9.739 1.00 1.93 C ATOM 972 CD GLU A 63 66.260 -5.110 9.463 1.00 1.91 C ATOM 973 OE1 GLU A 63 67.033 -5.870 10.022 1.00 2.24 O ATOM 974 OE2 GLU A 63 65.381 -5.472 8.698 1.00 2.33 O ATOM 0 H GLU A 63 65.111 -1.334 9.890 1.00 1.18 H new ATOM 0 HA GLU A 63 66.457 -1.654 12.588 1.00 1.31 H new ATOM 0 HB2 GLU A 63 66.886 -3.938 11.820 1.00 1.50 H new ATOM 0 HB3 GLU A 63 65.183 -3.650 11.526 1.00 1.50 H new ATOM 0 HG2 GLU A 63 65.671 -3.054 9.151 1.00 1.93 H new ATOM 0 HG3 GLU A 63 67.388 -3.266 9.434 1.00 1.93 H new ATOM 981 N VAL A 64 67.607 -0.667 9.786 1.00 0.93 N ATOM 982 CA VAL A 64 68.844 -0.153 9.129 1.00 0.92 C ATOM 983 C VAL A 64 68.885 1.378 9.200 1.00 0.95 C ATOM 984 O VAL A 64 69.930 1.986 9.082 1.00 1.37 O ATOM 985 CB VAL A 64 68.747 -0.628 7.676 1.00 0.91 C ATOM 986 CG1 VAL A 64 67.766 0.258 6.904 1.00 1.66 C ATOM 987 CG2 VAL A 64 70.127 -0.547 7.019 1.00 1.51 C ATOM 0 H VAL A 64 66.735 -0.437 9.310 1.00 0.93 H new ATOM 0 HA VAL A 64 69.752 -0.514 9.613 1.00 0.92 H new ATOM 0 HB VAL A 64 68.392 -1.659 7.660 1.00 0.91 H new ATOM 0 HG11 VAL A 64 67.701 -0.085 5.871 1.00 1.66 H new ATOM 0 HG12 VAL A 64 66.781 0.200 7.368 1.00 1.66 H new ATOM 0 HG13 VAL A 64 68.116 1.290 6.922 1.00 1.66 H new ATOM 0 HG21 VAL A 64 70.058 -0.885 5.985 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.481 0.484 7.041 1.00 1.51 H new ATOM 0 HG23 VAL A 64 70.827 -1.182 7.562 1.00 1.51 H new ATOM 997 N ASP A 65 67.755 2.001 9.390 1.00 0.96 N ATOM 998 CA ASP A 65 67.725 3.491 9.467 1.00 1.02 C ATOM 999 C ASP A 65 68.684 3.987 10.553 1.00 1.06 C ATOM 1000 O ASP A 65 68.669 3.514 11.671 1.00 1.22 O ATOM 1001 CB ASP A 65 66.281 3.838 9.829 1.00 1.24 C ATOM 1002 CG ASP A 65 65.801 5.002 8.960 1.00 1.68 C ATOM 1003 OD1 ASP A 65 66.259 5.103 7.834 1.00 2.50 O ATOM 1004 OD2 ASP A 65 64.984 5.772 9.435 1.00 1.96 O ATOM 0 H ASP A 65 66.850 1.543 9.496 1.00 0.96 H new ATOM 0 HA ASP A 65 68.037 3.958 8.533 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.639 2.970 9.679 1.00 1.24 H new ATOM 0 HB3 ASP A 65 66.214 4.106 10.883 1.00 1.24 H new ATOM 1009 N GLU A 66 69.516 4.940 10.232 1.00 1.15 N ATOM 1010 CA GLU A 66 70.473 5.468 11.248 1.00 1.37 C ATOM 1011 C GLU A 66 69.940 6.773 11.848 1.00 1.34 C ATOM 1012 O GLU A 66 70.679 7.711 12.070 1.00 1.62 O ATOM 1013 CB GLU A 66 71.770 5.724 10.480 1.00 1.74 C ATOM 1014 CG GLU A 66 72.336 4.399 9.969 1.00 1.95 C ATOM 1015 CD GLU A 66 73.579 4.670 9.118 1.00 2.73 C ATOM 1016 OE1 GLU A 66 73.694 5.773 8.609 1.00 3.12 O ATOM 1017 OE2 GLU A 66 74.393 3.772 8.992 1.00 3.39 O ATOM 0 H GLU A 66 69.575 5.376 9.312 1.00 1.15 H new ATOM 0 HA GLU A 66 70.620 4.773 12.075 1.00 1.37 H new ATOM 0 HB2 GLU A 66 71.582 6.397 9.643 1.00 1.74 H new ATOM 0 HB3 GLU A 66 72.496 6.215 11.127 1.00 1.74 H new ATOM 0 HG2 GLU A 66 72.591 3.752 10.808 1.00 1.95 H new ATOM 0 HG3 GLU A 66 71.585 3.874 9.378 1.00 1.95 H new ATOM 1024 N ASP A 67 68.663 6.842 12.110 1.00 1.42 N ATOM 1025 CA ASP A 67 68.090 8.089 12.693 1.00 1.67 C ATOM 1026 C ASP A 67 66.673 7.834 13.215 1.00 1.70 C ATOM 1027 O ASP A 67 66.259 8.394 14.211 1.00 2.12 O ATOM 1028 CB ASP A 67 68.067 9.094 11.540 1.00 2.50 C ATOM 1029 CG ASP A 67 67.520 8.417 10.281 1.00 3.17 C ATOM 1030 OD1 ASP A 67 66.424 7.886 10.347 1.00 3.45 O ATOM 1031 OD2 ASP A 67 68.206 8.444 9.272 1.00 3.83 O ATOM 0 H ASP A 67 67.993 6.091 11.946 1.00 1.42 H new ATOM 0 HA ASP A 67 68.675 8.453 13.538 1.00 1.67 H new ATOM 0 HB2 ASP A 67 67.447 9.951 11.803 1.00 2.50 H new ATOM 0 HB3 ASP A 67 69.072 9.473 11.354 1.00 2.50 H new ATOM 1036 N GLY A 68 65.926 6.994 12.553 1.00 1.77 N ATOM 1037 CA GLY A 68 64.538 6.707 13.016 1.00 2.43 C ATOM 1038 C GLY A 68 63.561 7.676 12.345 1.00 2.01 C ATOM 1039 O GLY A 68 62.524 8.000 12.888 1.00 2.65 O ATOM 0 H GLY A 68 66.216 6.494 11.712 1.00 1.77 H new ATOM 0 HA2 GLY A 68 64.269 5.679 12.775 1.00 2.43 H new ATOM 0 HA3 GLY A 68 64.478 6.806 14.100 1.00 2.43 H new ATOM 1043 N SER A 69 63.885 8.142 11.170 1.00 1.59 N ATOM 1044 CA SER A 69 62.973 9.090 10.466 1.00 1.99 C ATOM 1045 C SER A 69 61.812 8.330 9.821 1.00 1.42 C ATOM 1046 O SER A 69 60.678 8.764 9.856 1.00 1.97 O ATOM 1047 CB SER A 69 63.840 9.750 9.396 1.00 2.89 C ATOM 1048 OG SER A 69 63.923 8.891 8.266 1.00 3.53 O ATOM 0 H SER A 69 64.741 7.908 10.667 1.00 1.59 H new ATOM 0 HA SER A 69 62.534 9.821 11.145 1.00 1.99 H new ATOM 0 HB2 SER A 69 63.414 10.711 9.107 1.00 2.89 H new ATOM 0 HB3 SER A 69 64.836 9.949 9.790 1.00 2.89 H new ATOM 0 HG SER A 69 63.733 9.402 7.452 1.00 3.53 H new ATOM 1054 N GLY A 70 62.087 7.201 9.228 1.00 1.23 N ATOM 1055 CA GLY A 70 60.999 6.417 8.579 1.00 1.51 C ATOM 1056 C GLY A 70 61.147 6.502 7.060 1.00 1.28 C ATOM 1057 O GLY A 70 60.234 6.199 6.318 1.00 1.42 O ATOM 0 H GLY A 70 63.017 6.788 9.165 1.00 1.23 H new ATOM 0 HA2 GLY A 70 61.043 5.377 8.902 1.00 1.51 H new ATOM 0 HA3 GLY A 70 60.026 6.804 8.883 1.00 1.51 H new ATOM 1061 N THR A 71 62.295 6.911 6.591 1.00 1.12 N ATOM 1062 CA THR A 71 62.505 7.015 5.119 1.00 0.98 C ATOM 1063 C THR A 71 63.840 6.372 4.733 1.00 0.88 C ATOM 1064 O THR A 71 64.704 6.170 5.562 1.00 0.92 O ATOM 1065 CB THR A 71 62.527 8.516 4.826 1.00 1.11 C ATOM 1066 OG1 THR A 71 63.267 9.184 5.837 1.00 1.83 O ATOM 1067 CG2 THR A 71 61.096 9.054 4.800 1.00 1.34 C ATOM 0 H THR A 71 63.096 7.177 7.164 1.00 1.12 H new ATOM 0 HA THR A 71 61.728 6.502 4.552 1.00 0.98 H new ATOM 0 HB THR A 71 62.996 8.690 3.857 1.00 1.11 H new ATOM 0 HG1 THR A 71 63.283 10.146 5.649 1.00 1.83 H new ATOM 0 HG21 THR A 71 61.113 10.124 4.591 1.00 1.34 H new ATOM 0 HG22 THR A 71 60.529 8.542 4.023 1.00 1.34 H new ATOM 0 HG23 THR A 71 60.625 8.881 5.767 1.00 1.34 H new ATOM 1075 N VAL A 72 64.014 6.046 3.482 1.00 0.83 N ATOM 1076 CA VAL A 72 65.293 5.411 3.050 1.00 0.76 C ATOM 1077 C VAL A 72 66.083 6.373 2.157 1.00 0.68 C ATOM 1078 O VAL A 72 65.698 6.655 1.039 1.00 0.72 O ATOM 1079 CB VAL A 72 64.886 4.164 2.259 1.00 0.79 C ATOM 1080 CG1 VAL A 72 66.035 3.161 2.276 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.647 3.520 2.890 1.00 1.02 C ATOM 0 H VAL A 72 63.328 6.191 2.741 1.00 0.83 H new ATOM 0 HA VAL A 72 65.929 5.160 3.899 1.00 0.76 H new ATOM 0 HB VAL A 72 64.656 4.452 1.233 1.00 0.79 H new ATOM 0 HG11 VAL A 72 65.750 2.272 1.714 1.00 0.87 H new ATOM 0 HG12 VAL A 72 66.917 3.611 1.820 1.00 0.87 H new ATOM 0 HG13 VAL A 72 66.260 2.883 3.306 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.367 2.635 2.319 1.00 1.02 H new ATOM 0 HG22 VAL A 72 63.869 3.234 3.918 1.00 1.02 H new ATOM 0 HG23 VAL A 72 62.822 4.233 2.882 1.00 1.02 H new ATOM 1091 N ASP A 73 67.186 6.876 2.639 1.00 0.72 N ATOM 1092 CA ASP A 73 67.998 7.816 1.815 1.00 0.76 C ATOM 1093 C ASP A 73 69.078 7.044 1.051 1.00 0.83 C ATOM 1094 O ASP A 73 69.332 5.886 1.319 1.00 1.49 O ATOM 1095 CB ASP A 73 68.633 8.778 2.818 1.00 0.98 C ATOM 1096 CG ASP A 73 67.533 9.493 3.608 1.00 1.30 C ATOM 1097 OD1 ASP A 73 66.478 8.904 3.781 1.00 1.89 O ATOM 1098 OD2 ASP A 73 67.766 10.615 4.026 1.00 1.99 O ATOM 0 H ASP A 73 67.560 6.677 3.567 1.00 0.72 H new ATOM 0 HA ASP A 73 67.397 8.343 1.074 1.00 0.76 H new ATOM 0 HB2 ASP A 73 69.287 8.232 3.498 1.00 0.98 H new ATOM 0 HB3 ASP A 73 69.253 9.507 2.296 1.00 0.98 H new ATOM 1103 N PHE A 74 69.718 7.674 0.105 1.00 0.67 N ATOM 1104 CA PHE A 74 70.780 6.970 -0.669 1.00 0.64 C ATOM 1105 C PHE A 74 71.745 6.261 0.285 1.00 0.73 C ATOM 1106 O PHE A 74 72.420 5.322 -0.086 1.00 0.87 O ATOM 1107 CB PHE A 74 71.501 8.073 -1.445 1.00 0.79 C ATOM 1108 CG PHE A 74 72.648 7.475 -2.223 1.00 0.86 C ATOM 1109 CD1 PHE A 74 72.394 6.604 -3.288 1.00 1.33 C ATOM 1110 CD2 PHE A 74 73.967 7.792 -1.878 1.00 1.68 C ATOM 1111 CE1 PHE A 74 73.458 6.050 -4.011 1.00 1.45 C ATOM 1112 CE2 PHE A 74 75.032 7.237 -2.600 1.00 1.78 C ATOM 1113 CZ PHE A 74 74.777 6.367 -3.665 1.00 1.20 C ATOM 0 H PHE A 74 69.552 8.643 -0.165 1.00 0.67 H new ATOM 0 HA PHE A 74 70.373 6.207 -1.332 1.00 0.64 H new ATOM 0 HB2 PHE A 74 70.807 8.568 -2.124 1.00 0.79 H new ATOM 0 HB3 PHE A 74 71.871 8.833 -0.757 1.00 0.79 H new ATOM 0 HD1 PHE A 74 71.376 6.359 -3.553 1.00 1.33 H new ATOM 0 HD2 PHE A 74 74.164 8.464 -1.056 1.00 1.68 H new ATOM 0 HE1 PHE A 74 73.261 5.379 -4.834 1.00 1.45 H new ATOM 0 HE2 PHE A 74 76.050 7.481 -2.334 1.00 1.78 H new ATOM 0 HZ PHE A 74 75.598 5.939 -4.221 1.00 1.20 H new ATOM 1123 N ASP A 75 71.814 6.703 1.511 1.00 0.94 N ATOM 1124 CA ASP A 75 72.735 6.054 2.488 1.00 1.11 C ATOM 1125 C ASP A 75 72.096 4.782 3.054 1.00 0.90 C ATOM 1126 O ASP A 75 72.538 3.682 2.785 1.00 0.94 O ATOM 1127 CB ASP A 75 72.936 7.090 3.594 1.00 1.45 C ATOM 1128 CG ASP A 75 74.432 7.297 3.834 1.00 2.16 C ATOM 1129 OD1 ASP A 75 75.153 7.440 2.862 1.00 2.78 O ATOM 1130 OD2 ASP A 75 74.830 7.308 4.988 1.00 2.66 O ATOM 0 H ASP A 75 71.273 7.485 1.879 1.00 0.94 H new ATOM 0 HA ASP A 75 73.679 5.759 2.030 1.00 1.11 H new ATOM 0 HB2 ASP A 75 72.468 8.033 3.312 1.00 1.45 H new ATOM 0 HB3 ASP A 75 72.452 6.756 4.512 1.00 1.45 H new ATOM 1135 N GLU A 76 71.060 4.922 3.836 1.00 0.81 N ATOM 1136 CA GLU A 76 70.397 3.719 4.418 1.00 0.76 C ATOM 1137 C GLU A 76 69.863 2.815 3.302 1.00 0.62 C ATOM 1138 O GLU A 76 69.835 1.607 3.428 1.00 0.61 O ATOM 1139 CB GLU A 76 69.244 4.268 5.260 1.00 0.93 C ATOM 1140 CG GLU A 76 69.804 5.097 6.416 1.00 1.09 C ATOM 1141 CD GLU A 76 68.775 6.150 6.834 1.00 1.59 C ATOM 1142 OE1 GLU A 76 68.017 6.580 5.981 1.00 2.25 O ATOM 1143 OE2 GLU A 76 68.763 6.508 8.001 1.00 1.93 O ATOM 0 H GLU A 76 70.644 5.816 4.097 1.00 0.81 H new ATOM 0 HA GLU A 76 71.085 3.117 5.012 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.589 4.882 4.642 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.640 3.447 5.647 1.00 0.93 H new ATOM 0 HG2 GLU A 76 70.041 4.450 7.260 1.00 1.09 H new ATOM 0 HG3 GLU A 76 70.733 5.581 6.114 1.00 1.09 H new ATOM 1150 N PHE A 77 69.433 3.392 2.214 1.00 0.59 N ATOM 1151 CA PHE A 77 68.896 2.566 1.093 1.00 0.57 C ATOM 1152 C PHE A 77 69.866 1.433 0.751 1.00 0.59 C ATOM 1153 O PHE A 77 69.476 0.292 0.606 1.00 0.71 O ATOM 1154 CB PHE A 77 68.764 3.532 -0.084 1.00 0.62 C ATOM 1155 CG PHE A 77 68.202 2.793 -1.274 1.00 0.72 C ATOM 1156 CD1 PHE A 77 66.937 2.199 -1.192 1.00 1.42 C ATOM 1157 CD2 PHE A 77 68.945 2.699 -2.457 1.00 1.51 C ATOM 1158 CE1 PHE A 77 66.416 1.510 -2.293 1.00 1.60 C ATOM 1159 CE2 PHE A 77 68.423 2.011 -3.559 1.00 1.76 C ATOM 1160 CZ PHE A 77 67.158 1.416 -3.477 1.00 1.37 C ATOM 0 H PHE A 77 69.430 4.399 2.052 1.00 0.59 H new ATOM 0 HA PHE A 77 67.944 2.099 1.347 1.00 0.57 H new ATOM 0 HB2 PHE A 77 68.112 4.363 0.184 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.737 3.957 -0.331 1.00 0.62 H new ATOM 0 HD1 PHE A 77 66.364 2.272 -0.280 1.00 1.42 H new ATOM 0 HD2 PHE A 77 69.921 3.157 -2.519 1.00 1.51 H new ATOM 0 HE1 PHE A 77 65.441 1.050 -2.230 1.00 1.60 H new ATOM 0 HE2 PHE A 77 68.996 1.939 -4.472 1.00 1.76 H new ATOM 0 HZ PHE A 77 66.755 0.885 -4.327 1.00 1.37 H new ATOM 1170 N LEU A 78 71.129 1.737 0.614 1.00 0.57 N ATOM 1171 CA LEU A 78 72.118 0.674 0.275 1.00 0.62 C ATOM 1172 C LEU A 78 72.372 -0.225 1.488 1.00 0.61 C ATOM 1173 O LEU A 78 72.386 -1.435 1.381 1.00 0.68 O ATOM 1174 CB LEU A 78 73.389 1.425 -0.119 1.00 0.66 C ATOM 1175 CG LEU A 78 73.359 1.722 -1.619 1.00 0.73 C ATOM 1176 CD1 LEU A 78 74.152 2.999 -1.905 1.00 1.10 C ATOM 1177 CD2 LEU A 78 73.986 0.554 -2.381 1.00 1.34 C ATOM 0 H LEU A 78 71.518 2.674 0.722 1.00 0.57 H new ATOM 0 HA LEU A 78 71.766 0.025 -0.527 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.465 2.354 0.445 1.00 0.66 H new ATOM 0 HB3 LEU A 78 74.268 0.829 0.128 1.00 0.66 H new ATOM 0 HG LEU A 78 72.326 1.857 -1.941 1.00 0.73 H new ATOM 0 HD11 LEU A 78 74.130 3.209 -2.974 1.00 1.10 H new ATOM 0 HD12 LEU A 78 73.707 3.833 -1.362 1.00 1.10 H new ATOM 0 HD13 LEU A 78 75.185 2.866 -1.583 1.00 1.10 H new ATOM 0 HD21 LEU A 78 73.965 0.764 -3.450 1.00 1.34 H new ATOM 0 HD22 LEU A 78 75.018 0.421 -2.057 1.00 1.34 H new ATOM 0 HD23 LEU A 78 73.422 -0.357 -2.179 1.00 1.34 H new ATOM 1189 N VAL A 79 72.574 0.353 2.641 1.00 0.64 N ATOM 1190 CA VAL A 79 72.824 -0.480 3.854 1.00 0.68 C ATOM 1191 C VAL A 79 71.776 -1.589 3.953 1.00 0.78 C ATOM 1192 O VAL A 79 72.011 -2.629 4.537 1.00 0.92 O ATOM 1193 CB VAL A 79 72.699 0.481 5.034 1.00 0.73 C ATOM 1194 CG1 VAL A 79 72.841 -0.299 6.342 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.802 1.541 4.951 1.00 0.91 C ATOM 0 H VAL A 79 72.577 1.361 2.796 1.00 0.64 H new ATOM 0 HA VAL A 79 73.801 -0.963 3.828 1.00 0.68 H new ATOM 0 HB VAL A 79 71.725 0.968 5.003 1.00 0.73 H new ATOM 0 HG11 VAL A 79 72.752 0.386 7.185 1.00 1.15 H new ATOM 0 HG12 VAL A 79 72.057 -1.053 6.403 1.00 1.15 H new ATOM 0 HG13 VAL A 79 73.816 -0.786 6.371 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.712 2.227 5.794 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.777 1.055 4.981 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.703 2.097 4.019 1.00 0.91 H new ATOM 1205 N MET A 80 70.621 -1.379 3.384 1.00 0.82 N ATOM 1206 CA MET A 80 69.561 -2.425 3.442 1.00 0.93 C ATOM 1207 C MET A 80 69.899 -3.561 2.474 1.00 0.92 C ATOM 1208 O MET A 80 69.836 -4.723 2.821 1.00 0.99 O ATOM 1209 CB MET A 80 68.276 -1.714 3.012 1.00 1.04 C ATOM 1210 CG MET A 80 67.195 -1.934 4.072 1.00 1.05 C ATOM 1211 SD MET A 80 65.931 -0.646 3.918 1.00 1.64 S ATOM 1212 CE MET A 80 65.377 -1.069 2.249 1.00 1.27 C ATOM 0 H MET A 80 70.365 -0.529 2.882 1.00 0.82 H new ATOM 0 HA MET A 80 69.465 -2.867 4.434 1.00 0.93 H new ATOM 0 HB2 MET A 80 68.463 -0.648 2.883 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.940 -2.098 2.049 1.00 1.04 H new ATOM 0 HG2 MET A 80 66.744 -2.918 3.948 1.00 1.05 H new ATOM 0 HG3 MET A 80 67.636 -1.909 5.068 1.00 1.05 H new ATOM 0 HE1 MET A 80 64.345 -0.745 2.115 1.00 1.27 H new ATOM 0 HE2 MET A 80 66.012 -0.569 1.517 1.00 1.27 H new ATOM 0 HE3 MET A 80 65.440 -2.148 2.107 1.00 1.27 H new ATOM 1222 N MET A 81 70.261 -3.233 1.264 1.00 0.86 N ATOM 1223 CA MET A 81 70.609 -4.293 0.277 1.00 0.88 C ATOM 1224 C MET A 81 71.785 -5.125 0.796 1.00 0.90 C ATOM 1225 O MET A 81 71.724 -6.336 0.850 1.00 1.04 O ATOM 1226 CB MET A 81 71.003 -3.539 -0.993 1.00 0.86 C ATOM 1227 CG MET A 81 70.025 -3.886 -2.116 1.00 0.97 C ATOM 1228 SD MET A 81 69.486 -2.367 -2.939 1.00 1.31 S ATOM 1229 CE MET A 81 67.838 -2.941 -3.414 1.00 0.93 C ATOM 0 H MET A 81 70.331 -2.277 0.917 1.00 0.86 H new ATOM 0 HA MET A 81 69.784 -4.982 0.099 1.00 0.88 H new ATOM 0 HB2 MET A 81 70.995 -2.465 -0.808 1.00 0.86 H new ATOM 0 HB3 MET A 81 72.019 -3.804 -1.286 1.00 0.86 H new ATOM 0 HG2 MET A 81 70.502 -4.552 -2.835 1.00 0.97 H new ATOM 0 HG3 MET A 81 69.164 -4.418 -1.711 1.00 0.97 H new ATOM 0 HE1 MET A 81 67.127 -2.120 -3.323 1.00 0.93 H new ATOM 0 HE2 MET A 81 67.858 -3.291 -4.446 1.00 0.93 H new ATOM 0 HE3 MET A 81 67.535 -3.758 -2.760 1.00 0.93 H new ATOM 1239 N VAL A 82 72.854 -4.482 1.180 1.00 0.81 N ATOM 1240 CA VAL A 82 74.030 -5.236 1.699 1.00 0.87 C ATOM 1241 C VAL A 82 73.617 -6.104 2.890 1.00 0.93 C ATOM 1242 O VAL A 82 74.165 -7.164 3.119 1.00 1.06 O ATOM 1243 CB VAL A 82 75.029 -4.163 2.136 1.00 0.86 C ATOM 1244 CG1 VAL A 82 74.314 -3.107 2.980 1.00 1.12 C ATOM 1245 CG2 VAL A 82 76.138 -4.809 2.967 1.00 1.38 C ATOM 0 H VAL A 82 72.964 -3.468 1.157 1.00 0.81 H new ATOM 0 HA VAL A 82 74.454 -5.905 0.951 1.00 0.87 H new ATOM 0 HB VAL A 82 75.460 -3.691 1.253 1.00 0.86 H new ATOM 0 HG11 VAL A 82 75.028 -2.344 3.290 1.00 1.12 H new ATOM 0 HG12 VAL A 82 73.522 -2.645 2.390 1.00 1.12 H new ATOM 0 HG13 VAL A 82 73.881 -3.578 3.862 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.851 -4.045 3.279 1.00 1.38 H new ATOM 0 HG22 VAL A 82 75.704 -5.282 3.848 1.00 1.38 H new ATOM 0 HG23 VAL A 82 76.651 -5.561 2.367 1.00 1.38 H new ATOM 1255 N ARG A 83 72.651 -5.663 3.649 1.00 0.92 N ATOM 1256 CA ARG A 83 72.201 -6.465 4.823 1.00 1.06 C ATOM 1257 C ARG A 83 71.670 -7.825 4.363 1.00 1.17 C ATOM 1258 O ARG A 83 72.092 -8.861 4.838 1.00 1.35 O ATOM 1259 CB ARG A 83 71.078 -5.641 5.457 1.00 1.12 C ATOM 1260 CG ARG A 83 71.622 -4.863 6.656 1.00 1.21 C ATOM 1261 CD ARG A 83 70.455 -4.281 7.457 1.00 1.42 C ATOM 1262 NE ARG A 83 70.084 -5.349 8.427 1.00 1.54 N ATOM 1263 CZ ARG A 83 70.699 -5.433 9.576 1.00 1.90 C ATOM 1264 NH1 ARG A 83 71.745 -4.689 9.817 1.00 2.73 N ATOM 1265 NH2 ARG A 83 70.269 -6.265 10.485 1.00 1.93 N ATOM 0 H ARG A 83 72.154 -4.783 3.508 1.00 0.92 H new ATOM 0 HA ARG A 83 73.012 -6.661 5.524 1.00 1.06 H new ATOM 0 HB2 ARG A 83 70.661 -4.952 4.723 1.00 1.12 H new ATOM 0 HB3 ARG A 83 70.267 -6.297 5.775 1.00 1.12 H new ATOM 0 HG2 ARG A 83 72.220 -5.519 7.288 1.00 1.21 H new ATOM 0 HG3 ARG A 83 72.279 -4.063 6.316 1.00 1.21 H new ATOM 0 HD2 ARG A 83 70.747 -3.365 7.971 1.00 1.42 H new ATOM 0 HD3 ARG A 83 69.617 -4.029 6.807 1.00 1.42 H new ATOM 0 HE ARG A 83 69.348 -6.016 8.193 1.00 1.54 H new ATOM 0 HH11 ARG A 83 72.084 -4.040 9.107 1.00 2.73 H new ATOM 0 HH12 ARG A 83 72.223 -4.757 10.715 1.00 2.73 H new ATOM 0 HH21 ARG A 83 69.454 -6.849 10.297 1.00 1.93 H new ATOM 0 HH22 ARG A 83 70.748 -6.332 11.383 1.00 1.93 H new ATOM 1279 N CYS A 84 70.743 -7.830 3.445 1.00 1.21 N ATOM 1280 CA CYS A 84 70.182 -9.122 2.955 1.00 1.46 C ATOM 1281 C CYS A 84 71.156 -9.789 1.979 1.00 1.52 C ATOM 1282 O CYS A 84 71.002 -10.942 1.626 1.00 1.97 O ATOM 1283 CB CYS A 84 68.883 -8.743 2.242 1.00 1.72 C ATOM 1284 SG CYS A 84 67.685 -10.090 2.414 1.00 2.58 S ATOM 0 H CYS A 84 70.349 -6.995 3.012 1.00 1.21 H new ATOM 0 HA CYS A 84 70.012 -9.831 3.765 1.00 1.46 H new ATOM 0 HB2 CYS A 84 68.477 -7.825 2.666 1.00 1.72 H new ATOM 0 HB3 CYS A 84 69.078 -8.548 1.187 1.00 1.72 H new ATOM 0 HG CYS A 84 66.580 -9.768 1.810 1.00 2.58 H new ATOM 1290 N MET A 85 72.156 -9.075 1.541 1.00 1.31 N ATOM 1291 CA MET A 85 73.136 -9.671 0.589 1.00 1.51 C ATOM 1292 C MET A 85 74.052 -10.657 1.319 1.00 1.66 C ATOM 1293 O MET A 85 74.258 -11.770 0.879 1.00 2.46 O ATOM 1294 CB MET A 85 73.940 -8.486 0.054 1.00 1.47 C ATOM 1295 CG MET A 85 73.301 -7.979 -1.240 1.00 1.57 C ATOM 1296 SD MET A 85 74.569 -7.212 -2.278 1.00 1.89 S ATOM 1297 CE MET A 85 73.794 -5.583 -2.415 1.00 1.57 C ATOM 0 H MET A 85 72.337 -8.105 1.801 1.00 1.31 H new ATOM 0 HA MET A 85 72.648 -10.226 -0.212 1.00 1.51 H new ATOM 0 HB2 MET A 85 73.968 -7.688 0.795 1.00 1.47 H new ATOM 0 HB3 MET A 85 74.971 -8.786 -0.130 1.00 1.47 H new ATOM 0 HG2 MET A 85 72.830 -8.805 -1.773 1.00 1.57 H new ATOM 0 HG3 MET A 85 72.517 -7.257 -1.012 1.00 1.57 H new ATOM 0 HE1 MET A 85 74.238 -5.037 -3.247 1.00 1.57 H new ATOM 0 HE2 MET A 85 72.725 -5.702 -2.589 1.00 1.57 H new ATOM 0 HE3 MET A 85 73.951 -5.026 -1.491 1.00 1.57 H new