USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 273 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 35 THR OG1 : rot 150:sc= 0.147 USER MOD Set 1.2: A 38 GLN : amide:sc= 0.115 X(o=0.26,f=0.21) USER MOD Set 2.1: A 11 GLN :FLIP amide:sc= -0.705 F(o=-7.7,f=-3.1) USER MOD Set 2.2: A 12 GLN : amide:sc= -0.982 K(o=-3.1,f=-6!) USER MOD Set 2.3: A 15 GLN : amide:sc= -0.0627 K(o=-3.1,f=-8.4!) USER MOD Set 2.4: A 36 MET CE :methyl 136:sc= -1.36 (180deg=-4.14!) USER MOD Single : A 10 GLN : amide:sc= -0.0081 K(o=-0.0081,f=-0.65) USER MOD Single : A 14 GLN : amide:sc= -0.0364 K(o=-0.036,f=-1.1) USER MOD Single : A 17 MET CE :methyl 180:sc= -0.0681 (180deg=-0.0681) USER MOD Single : A 19 MET CE :methyl -112:sc= 0 (180deg=-0.0568) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0285 USER MOD Single : A 25 HIS : no HD1:sc= -9.13! C(o=-9.1!,f=-9!) USER MOD Single : A 27 MET CE :methyl 180:sc= -0.0682 (180deg=-0.0682) USER MOD Single : A 32 ASN :FLIP amide:sc= -0.805 F(o=-1.8!,f=-0.8) USER MOD Single : A 33 THR OG1 : rot 180:sc=-0.00431 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.0995 USER MOD Single : A 42 TYR OH : rot 23:sc= -1.4 USER MOD ----------------------------------------------------------------- ATOM 96 N GLN A 10 -2.682 2.422 -8.330 1.00 0.00 N ATOM 97 CA GLN A 10 -2.312 1.089 -8.776 1.00 0.00 C ATOM 98 C GLN A 10 -0.819 0.847 -8.543 1.00 0.00 C ATOM 99 O GLN A 10 -0.425 -0.225 -8.085 1.00 0.00 O ATOM 100 CB GLN A 10 -2.677 0.882 -10.247 1.00 0.00 C ATOM 101 CG GLN A 10 -4.139 0.455 -10.394 1.00 0.00 C ATOM 102 CD GLN A 10 -4.431 -0.021 -11.818 1.00 0.00 C ATOM 103 OE1 GLN A 10 -3.633 -0.694 -12.451 1.00 0.00 O ATOM 104 NE2 GLN A 10 -5.615 0.363 -12.286 1.00 0.00 N ATOM 0 HA GLN A 10 -2.874 0.362 -8.190 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.506 1.805 -10.801 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -2.027 0.124 -10.683 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.361 -0.344 -9.687 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.792 1.291 -10.145 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.235 0.926 -11.704 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -5.903 0.095 -13.227 1.00 0.00 H new ATOM 113 N GLN A 11 -0.030 1.861 -8.867 1.00 0.00 N ATOM 114 CA GLN A 11 1.411 1.771 -8.699 1.00 0.00 C ATOM 115 C GLN A 11 1.748 1.027 -7.405 1.00 0.00 C ATOM 116 O GLN A 11 2.210 -0.113 -7.443 1.00 0.00 O ATOM 117 CB GLN A 11 2.052 3.160 -8.716 1.00 0.00 C ATOM 118 CG GLN A 11 3.443 3.114 -9.351 1.00 0.00 C ATOM 119 CD GLN A 11 4.522 3.504 -8.339 1.00 0.00 C ATOM 120 OE1 GLN A 11 4.526 2.758 -7.238 1.00 0.00 O flip ATOM 121 NE2 GLN A 11 5.299 4.423 -8.544 1.00 0.00 N flip ATOM 0 H GLN A 11 -0.361 2.749 -9.245 1.00 0.00 H new ATOM 0 HA GLN A 11 1.821 1.207 -9.537 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.417 3.851 -9.271 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.125 3.543 -7.698 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.640 2.111 -9.730 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.479 3.790 -10.205 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.241 4.956 -9.412 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.006 4.658 -7.848 1.00 0.00 H new ATOM 130 N GLN A 12 1.506 1.702 -6.291 1.00 0.00 N ATOM 131 CA GLN A 12 1.778 1.119 -4.988 1.00 0.00 C ATOM 132 C GLN A 12 1.091 -0.242 -4.861 1.00 0.00 C ATOM 133 O GLN A 12 1.735 -1.239 -4.540 1.00 0.00 O ATOM 134 CB GLN A 12 1.342 2.060 -3.864 1.00 0.00 C ATOM 135 CG GLN A 12 2.325 3.223 -3.710 1.00 0.00 C ATOM 136 CD GLN A 12 1.766 4.501 -4.337 1.00 0.00 C ATOM 137 OE1 GLN A 12 0.973 5.217 -3.748 1.00 0.00 O ATOM 138 NE2 GLN A 12 2.222 4.746 -5.563 1.00 0.00 N ATOM 0 H GLN A 12 1.124 2.648 -6.264 1.00 0.00 H new ATOM 0 HA GLN A 12 2.854 0.971 -4.896 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.345 2.447 -4.075 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.277 1.507 -2.927 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.531 3.392 -2.653 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.273 2.967 -4.182 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.885 4.105 -5.998 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.908 5.575 -6.068 1.00 0.00 H new ATOM 147 N LEU A 13 -0.208 -0.240 -5.121 1.00 0.00 N ATOM 148 CA LEU A 13 -0.990 -1.462 -5.039 1.00 0.00 C ATOM 149 C LEU A 13 -0.219 -2.601 -5.710 1.00 0.00 C ATOM 150 O LEU A 13 0.158 -3.570 -5.054 1.00 0.00 O ATOM 151 CB LEU A 13 -2.389 -1.242 -5.618 1.00 0.00 C ATOM 152 CG LEU A 13 -3.185 -2.507 -5.947 1.00 0.00 C ATOM 153 CD1 LEU A 13 -4.034 -2.947 -4.753 1.00 0.00 C ATOM 154 CD2 LEU A 13 -4.028 -2.311 -7.209 1.00 0.00 C ATOM 0 H LEU A 13 -0.739 0.589 -5.389 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.142 -1.749 -3.998 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.965 -0.648 -4.908 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.295 -0.649 -6.528 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.479 -3.311 -6.153 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.589 -3.848 -5.014 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.385 -3.154 -3.902 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.733 -2.153 -4.491 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.584 -3.224 -7.421 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.727 -1.488 -7.056 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.375 -2.080 -8.051 1.00 0.00 H new ATOM 166 N GLN A 14 -0.008 -2.445 -7.009 1.00 0.00 N ATOM 167 CA GLN A 14 0.712 -3.448 -7.775 1.00 0.00 C ATOM 168 C GLN A 14 2.124 -3.632 -7.215 1.00 0.00 C ATOM 169 O GLN A 14 2.551 -4.756 -6.957 1.00 0.00 O ATOM 170 CB GLN A 14 0.754 -3.078 -9.259 1.00 0.00 C ATOM 171 CG GLN A 14 0.039 -4.132 -10.108 1.00 0.00 C ATOM 172 CD GLN A 14 0.823 -5.446 -10.125 1.00 0.00 C ATOM 173 OE1 GLN A 14 2.021 -5.487 -9.895 1.00 0.00 O ATOM 174 NE2 GLN A 14 0.083 -6.514 -10.409 1.00 0.00 N ATOM 0 H GLN A 14 -0.323 -1.640 -7.550 1.00 0.00 H new ATOM 0 HA GLN A 14 0.181 -4.396 -7.685 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.284 -2.106 -9.408 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.790 -2.985 -9.585 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.961 -4.306 -9.711 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.082 -3.763 -11.127 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.915 -6.409 -10.591 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.514 -7.438 -10.444 1.00 0.00 H new ATOM 183 N GLN A 15 2.809 -2.511 -7.044 1.00 0.00 N ATOM 184 CA GLN A 15 4.164 -2.535 -6.520 1.00 0.00 C ATOM 185 C GLN A 15 4.253 -3.483 -5.322 1.00 0.00 C ATOM 186 O GLN A 15 5.090 -4.384 -5.300 1.00 0.00 O ATOM 187 CB GLN A 15 4.630 -1.128 -6.142 1.00 0.00 C ATOM 188 CG GLN A 15 5.454 -0.502 -7.268 1.00 0.00 C ATOM 189 CD GLN A 15 6.949 -0.548 -6.944 1.00 0.00 C ATOM 190 OE1 GLN A 15 7.515 0.367 -6.370 1.00 0.00 O ATOM 191 NE2 GLN A 15 7.555 -1.663 -7.345 1.00 0.00 N ATOM 0 H GLN A 15 2.451 -1.580 -7.259 1.00 0.00 H new ATOM 0 HA GLN A 15 4.829 -2.905 -7.301 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.765 -0.500 -5.927 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.227 -1.171 -5.231 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.264 -1.033 -8.201 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.143 0.531 -7.420 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.021 -2.391 -7.821 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.553 -1.790 -7.177 1.00 0.00 H new ATOM 200 N LEU A 16 3.379 -3.246 -4.355 1.00 0.00 N ATOM 201 CA LEU A 16 3.348 -4.068 -3.157 1.00 0.00 C ATOM 202 C LEU A 16 2.919 -5.488 -3.528 1.00 0.00 C ATOM 203 O LEU A 16 3.616 -6.453 -3.217 1.00 0.00 O ATOM 204 CB LEU A 16 2.469 -3.420 -2.085 1.00 0.00 C ATOM 205 CG LEU A 16 2.752 -1.947 -1.785 1.00 0.00 C ATOM 206 CD1 LEU A 16 1.527 -1.266 -1.172 1.00 0.00 C ATOM 207 CD2 LEU A 16 3.993 -1.796 -0.903 1.00 0.00 C ATOM 0 H LEU A 16 2.687 -2.497 -4.377 1.00 0.00 H new ATOM 0 HA LEU A 16 4.344 -4.140 -2.719 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.427 -3.514 -2.392 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.581 -3.986 -1.161 1.00 0.00 H new ATOM 0 HG LEU A 16 2.963 -1.441 -2.727 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.756 -0.220 -0.969 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.691 -1.326 -1.869 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.260 -1.767 -0.241 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.172 -0.739 -0.705 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.836 -2.321 0.039 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.857 -2.221 -1.415 1.00 0.00 H new ATOM 219 N MET A 17 1.773 -5.573 -4.188 1.00 0.00 N ATOM 220 CA MET A 17 1.242 -6.859 -4.605 1.00 0.00 C ATOM 221 C MET A 17 2.348 -7.749 -5.176 1.00 0.00 C ATOM 222 O MET A 17 2.269 -8.974 -5.094 1.00 0.00 O ATOM 223 CB MET A 17 0.160 -6.646 -5.666 1.00 0.00 C ATOM 224 CG MET A 17 -1.166 -6.239 -5.021 1.00 0.00 C ATOM 225 SD MET A 17 -2.300 -7.618 -5.035 1.00 0.00 S ATOM 226 CE MET A 17 -3.038 -7.397 -6.645 1.00 0.00 C ATOM 0 H MET A 17 1.197 -4.771 -4.444 1.00 0.00 H new ATOM 0 HA MET A 17 0.815 -7.355 -3.733 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.480 -5.875 -6.367 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.023 -7.562 -6.240 1.00 0.00 H new ATOM 0 HG2 MET A 17 -0.995 -5.908 -3.997 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.599 -5.396 -5.560 1.00 0.00 H new ATOM 0 HE1 MET A 17 -3.776 -8.180 -6.818 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.525 -6.423 -6.691 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.264 -7.453 -7.411 1.00 0.00 H new ATOM 236 N ASP A 18 3.355 -7.099 -5.741 1.00 0.00 N ATOM 237 CA ASP A 18 4.475 -7.816 -6.326 1.00 0.00 C ATOM 238 C ASP A 18 5.293 -8.471 -5.210 1.00 0.00 C ATOM 239 O ASP A 18 5.578 -9.666 -5.265 1.00 0.00 O ATOM 240 CB ASP A 18 5.397 -6.867 -7.093 1.00 0.00 C ATOM 241 CG ASP A 18 5.849 -7.372 -8.465 1.00 0.00 C ATOM 242 OD1 ASP A 18 5.124 -7.086 -9.442 1.00 0.00 O ATOM 243 OD2 ASP A 18 6.909 -8.033 -8.505 1.00 0.00 O ATOM 0 H ASP A 18 3.418 -6.083 -5.806 1.00 0.00 H new ATOM 0 HA ASP A 18 4.076 -8.563 -7.012 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.885 -5.914 -7.224 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.281 -6.673 -6.485 1.00 0.00 H new ATOM 248 N MET A 19 5.648 -7.659 -4.225 1.00 0.00 N ATOM 249 CA MET A 19 6.427 -8.144 -3.099 1.00 0.00 C ATOM 250 C MET A 19 5.875 -9.474 -2.583 1.00 0.00 C ATOM 251 O MET A 19 6.635 -10.340 -2.152 1.00 0.00 O ATOM 252 CB MET A 19 6.398 -7.108 -1.974 1.00 0.00 C ATOM 253 CG MET A 19 7.258 -5.892 -2.325 1.00 0.00 C ATOM 254 SD MET A 19 8.477 -5.617 -1.051 1.00 0.00 S ATOM 255 CE MET A 19 7.465 -4.812 0.178 1.00 0.00 C ATOM 0 H MET A 19 5.410 -6.668 -4.184 1.00 0.00 H new ATOM 0 HA MET A 19 7.453 -8.303 -3.432 1.00 0.00 H new ATOM 0 HB2 MET A 19 5.371 -6.791 -1.793 1.00 0.00 H new ATOM 0 HB3 MET A 19 6.760 -7.559 -1.050 1.00 0.00 H new ATOM 0 HG2 MET A 19 7.752 -6.050 -3.284 1.00 0.00 H new ATOM 0 HG3 MET A 19 6.627 -5.009 -2.433 1.00 0.00 H new ATOM 0 HE1 MET A 19 7.773 -3.771 0.278 1.00 0.00 H new ATOM 0 HE2 MET A 19 6.420 -4.853 -0.128 1.00 0.00 H new ATOM 0 HE3 MET A 19 7.583 -5.319 1.136 1.00 0.00 H new ATOM 265 N GLY A 20 4.557 -9.595 -2.644 1.00 0.00 N ATOM 266 CA GLY A 20 3.895 -10.805 -2.188 1.00 0.00 C ATOM 267 C GLY A 20 2.890 -10.495 -1.077 1.00 0.00 C ATOM 268 O GLY A 20 3.049 -10.952 0.054 1.00 0.00 O ATOM 0 H GLY A 20 3.930 -8.875 -3.002 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.383 -11.281 -3.024 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.638 -11.515 -1.824 1.00 0.00 H new ATOM 272 N PHE A 21 1.878 -9.720 -1.438 1.00 0.00 N ATOM 273 CA PHE A 21 0.847 -9.343 -0.486 1.00 0.00 C ATOM 274 C PHE A 21 -0.548 -9.528 -1.086 1.00 0.00 C ATOM 275 O PHE A 21 -0.689 -9.701 -2.296 1.00 0.00 O ATOM 276 CB PHE A 21 1.058 -7.863 -0.160 1.00 0.00 C ATOM 277 CG PHE A 21 2.141 -7.605 0.889 1.00 0.00 C ATOM 278 CD1 PHE A 21 2.163 -8.333 2.037 1.00 0.00 C ATOM 279 CD2 PHE A 21 3.082 -6.647 0.673 1.00 0.00 C ATOM 280 CE1 PHE A 21 3.168 -8.093 3.011 1.00 0.00 C ATOM 281 CE2 PHE A 21 4.088 -6.407 1.647 1.00 0.00 C ATOM 282 CZ PHE A 21 4.109 -7.135 2.795 1.00 0.00 C ATOM 0 H PHE A 21 1.750 -9.343 -2.377 1.00 0.00 H new ATOM 0 HA PHE A 21 0.916 -9.969 0.404 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.320 -7.334 -1.076 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.117 -7.442 0.193 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.416 -9.094 2.208 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.064 -6.069 -0.239 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.185 -8.671 3.923 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.836 -5.647 1.476 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.873 -6.953 3.536 1.00 0.00 H new ATOM 292 N THR A 22 -1.544 -9.484 -0.213 1.00 0.00 N ATOM 293 CA THR A 22 -2.923 -9.644 -0.642 1.00 0.00 C ATOM 294 C THR A 22 -3.499 -8.301 -1.097 1.00 0.00 C ATOM 295 O THR A 22 -3.351 -7.293 -0.409 1.00 0.00 O ATOM 296 CB THR A 22 -3.705 -10.282 0.508 1.00 0.00 C ATOM 297 OG1 THR A 22 -3.557 -9.359 1.583 1.00 0.00 O ATOM 298 CG2 THR A 22 -3.046 -11.563 1.023 1.00 0.00 C ATOM 0 H THR A 22 -1.423 -9.340 0.790 1.00 0.00 H new ATOM 0 HA THR A 22 -2.994 -10.303 -1.507 1.00 0.00 H new ATOM 0 HB THR A 22 -4.720 -10.503 0.178 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.035 -9.694 2.370 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.640 -11.976 1.838 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.984 -12.291 0.214 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.043 -11.336 1.384 1.00 0.00 H new ATOM 306 N ARG A 23 -4.143 -8.332 -2.254 1.00 0.00 N ATOM 307 CA ARG A 23 -4.742 -7.130 -2.809 1.00 0.00 C ATOM 308 C ARG A 23 -5.620 -6.442 -1.762 1.00 0.00 C ATOM 309 O ARG A 23 -5.498 -5.239 -1.537 1.00 0.00 O ATOM 310 CB ARG A 23 -5.590 -7.456 -4.041 1.00 0.00 C ATOM 311 CG ARG A 23 -6.115 -6.178 -4.698 1.00 0.00 C ATOM 312 CD ARG A 23 -6.742 -6.480 -6.061 1.00 0.00 C ATOM 313 NE ARG A 23 -7.112 -5.217 -6.739 1.00 0.00 N ATOM 314 CZ ARG A 23 -7.920 -5.146 -7.805 1.00 0.00 C ATOM 315 NH1 ARG A 23 -8.449 -6.264 -8.321 1.00 0.00 N ATOM 316 NH2 ARG A 23 -8.201 -3.957 -8.355 1.00 0.00 N ATOM 0 H ARG A 23 -4.263 -9.170 -2.823 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.933 -6.462 -3.105 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.994 -8.020 -4.759 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.427 -8.092 -3.753 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.855 -5.709 -4.049 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.299 -5.465 -4.819 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.040 -7.041 -6.677 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.625 -7.106 -5.934 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.728 -4.347 -6.371 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.236 -7.169 -7.902 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.064 -6.210 -9.133 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.800 -3.106 -7.962 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.816 -3.903 -9.167 1.00 0.00 H new ATOM 330 N GLU A 24 -6.487 -7.236 -1.149 1.00 0.00 N ATOM 331 CA GLU A 24 -7.385 -6.718 -0.131 1.00 0.00 C ATOM 332 C GLU A 24 -6.641 -5.746 0.788 1.00 0.00 C ATOM 333 O GLU A 24 -6.944 -4.554 0.811 1.00 0.00 O ATOM 334 CB GLU A 24 -8.017 -7.856 0.672 1.00 0.00 C ATOM 335 CG GLU A 24 -9.540 -7.712 0.723 1.00 0.00 C ATOM 336 CD GLU A 24 -10.166 -8.806 1.589 1.00 0.00 C ATOM 337 OE1 GLU A 24 -9.710 -9.963 1.460 1.00 0.00 O ATOM 338 OE2 GLU A 24 -11.087 -8.462 2.361 1.00 0.00 O ATOM 0 H GLU A 24 -6.586 -8.233 -1.338 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.190 -6.175 -0.626 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.754 -8.813 0.222 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.614 -7.858 1.685 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.803 -6.732 1.122 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.948 -7.765 -0.287 1.00 0.00 H new ATOM 345 N HIS A 25 -5.684 -6.292 1.523 1.00 0.00 N ATOM 346 CA HIS A 25 -4.895 -5.488 2.442 1.00 0.00 C ATOM 347 C HIS A 25 -4.178 -4.380 1.668 1.00 0.00 C ATOM 348 O HIS A 25 -4.231 -3.213 2.054 1.00 0.00 O ATOM 349 CB HIS A 25 -3.935 -6.367 3.246 1.00 0.00 C ATOM 350 CG HIS A 25 -3.680 -5.873 4.650 1.00 0.00 C ATOM 351 ND1 HIS A 25 -2.511 -5.232 5.019 1.00 0.00 N ATOM 352 CD2 HIS A 25 -4.457 -5.933 5.770 1.00 0.00 C ATOM 353 CE1 HIS A 25 -2.590 -4.924 6.305 1.00 0.00 C ATOM 354 NE2 HIS A 25 -3.797 -5.360 6.769 1.00 0.00 N ATOM 0 H HIS A 25 -5.437 -7.281 1.501 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.552 -5.009 3.169 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.339 -7.378 3.295 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.985 -6.429 2.715 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.442 -6.372 5.833 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.832 -4.417 6.884 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -4.136 -5.262 7.726 1.00 0.00 H new ATOM 362 N ALA A 26 -3.524 -4.784 0.589 1.00 0.00 N ATOM 363 CA ALA A 26 -2.797 -3.840 -0.243 1.00 0.00 C ATOM 364 C ALA A 26 -3.655 -2.590 -0.458 1.00 0.00 C ATOM 365 O ALA A 26 -3.224 -1.479 -0.155 1.00 0.00 O ATOM 366 CB ALA A 26 -2.409 -4.513 -1.561 1.00 0.00 C ATOM 0 H ALA A 26 -3.482 -5.752 0.272 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.875 -3.528 0.248 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.864 -3.805 -2.185 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.777 -5.377 -1.356 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.309 -4.837 -2.083 1.00 0.00 H new ATOM 372 N MET A 27 -4.852 -2.816 -0.978 1.00 0.00 N ATOM 373 CA MET A 27 -5.773 -1.722 -1.237 1.00 0.00 C ATOM 374 C MET A 27 -6.048 -0.924 0.039 1.00 0.00 C ATOM 375 O MET A 27 -5.783 0.276 0.093 1.00 0.00 O ATOM 376 CB MET A 27 -7.089 -2.281 -1.783 1.00 0.00 C ATOM 377 CG MET A 27 -7.344 -1.789 -3.209 1.00 0.00 C ATOM 378 SD MET A 27 -8.817 -0.782 -3.253 1.00 0.00 S ATOM 379 CE MET A 27 -8.158 0.698 -4.003 1.00 0.00 C ATOM 0 H MET A 27 -5.206 -3.740 -1.227 1.00 0.00 H new ATOM 0 HA MET A 27 -5.319 -1.055 -1.970 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.058 -3.371 -1.770 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.913 -1.978 -1.137 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.489 -1.213 -3.562 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.455 -2.640 -3.882 1.00 0.00 H new ATOM 0 HE1 MET A 27 -8.951 1.438 -4.106 1.00 0.00 H new ATOM 0 HE2 MET A 27 -7.364 1.102 -3.375 1.00 0.00 H new ATOM 0 HE3 MET A 27 -7.756 0.459 -4.987 1.00 0.00 H new ATOM 389 N GLU A 28 -6.575 -1.622 1.034 1.00 0.00 N ATOM 390 CA GLU A 28 -6.889 -0.993 2.306 1.00 0.00 C ATOM 391 C GLU A 28 -5.682 -0.205 2.820 1.00 0.00 C ATOM 392 O GLU A 28 -5.833 0.899 3.340 1.00 0.00 O ATOM 393 CB GLU A 28 -7.345 -2.031 3.333 1.00 0.00 C ATOM 394 CG GLU A 28 -7.727 -1.362 4.655 1.00 0.00 C ATOM 395 CD GLU A 28 -9.168 -0.850 4.615 1.00 0.00 C ATOM 396 OE1 GLU A 28 -10.028 -1.613 4.124 1.00 0.00 O ATOM 397 OE2 GLU A 28 -9.378 0.292 5.077 1.00 0.00 O ATOM 0 H GLU A 28 -6.793 -2.617 0.985 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.714 -0.297 2.152 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -8.198 -2.585 2.942 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.547 -2.754 3.504 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -7.613 -2.073 5.473 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.048 -0.533 4.856 1.00 0.00 H new ATOM 404 N ALA A 29 -4.512 -0.805 2.657 1.00 0.00 N ATOM 405 CA ALA A 29 -3.280 -0.174 3.099 1.00 0.00 C ATOM 406 C ALA A 29 -3.202 1.241 2.522 1.00 0.00 C ATOM 407 O ALA A 29 -3.375 2.221 3.246 1.00 0.00 O ATOM 408 CB ALA A 29 -2.087 -1.038 2.687 1.00 0.00 C ATOM 0 H ALA A 29 -4.391 -1.721 2.225 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.261 -0.089 4.186 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.163 -0.564 3.019 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.175 -2.023 3.146 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.072 -1.143 1.602 1.00 0.00 H new ATOM 414 N LEU A 30 -2.941 1.304 1.225 1.00 0.00 N ATOM 415 CA LEU A 30 -2.837 2.582 0.543 1.00 0.00 C ATOM 416 C LEU A 30 -3.931 3.520 1.058 1.00 0.00 C ATOM 417 O LEU A 30 -3.639 4.611 1.547 1.00 0.00 O ATOM 418 CB LEU A 30 -2.862 2.384 -0.974 1.00 0.00 C ATOM 419 CG LEU A 30 -1.502 2.186 -1.647 1.00 0.00 C ATOM 420 CD1 LEU A 30 -1.644 1.396 -2.949 1.00 0.00 C ATOM 421 CD2 LEU A 30 -0.798 3.527 -1.864 1.00 0.00 C ATOM 0 H LEU A 30 -2.798 0.489 0.628 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.880 3.055 0.764 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.485 1.518 -1.197 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.346 3.250 -1.426 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.873 1.596 -0.980 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.663 1.270 -3.407 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.074 0.417 -2.736 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.297 1.937 -3.634 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.166 3.358 -2.344 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.414 4.162 -2.501 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.644 4.017 -0.903 1.00 0.00 H new ATOM 433 N LEU A 31 -5.167 3.061 0.932 1.00 0.00 N ATOM 434 CA LEU A 31 -6.306 3.846 1.379 1.00 0.00 C ATOM 435 C LEU A 31 -6.051 4.340 2.804 1.00 0.00 C ATOM 436 O LEU A 31 -6.147 5.535 3.077 1.00 0.00 O ATOM 437 CB LEU A 31 -7.601 3.045 1.228 1.00 0.00 C ATOM 438 CG LEU A 31 -8.063 2.781 -0.207 1.00 0.00 C ATOM 439 CD1 LEU A 31 -8.633 1.368 -0.348 1.00 0.00 C ATOM 440 CD2 LEU A 31 -9.056 3.849 -0.668 1.00 0.00 C ATOM 0 H LEU A 31 -5.405 2.156 0.527 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.430 4.729 0.752 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.472 2.086 1.729 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.396 3.575 1.753 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.195 2.844 -0.863 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.954 1.206 -1.377 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.866 0.639 -0.088 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.486 1.251 0.321 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.369 3.638 -1.691 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.928 3.842 -0.013 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.581 4.829 -0.629 1.00 0.00 H new ATOM 452 N ASN A 32 -5.732 3.394 3.676 1.00 0.00 N ATOM 453 CA ASN A 32 -5.463 3.719 5.067 1.00 0.00 C ATOM 454 C ASN A 32 -4.371 4.788 5.134 1.00 0.00 C ATOM 455 O ASN A 32 -4.502 5.769 5.864 1.00 0.00 O ATOM 456 CB ASN A 32 -4.971 2.490 5.833 1.00 0.00 C ATOM 457 CG ASN A 32 -6.094 1.883 6.676 1.00 0.00 C ATOM 458 OD1 ASN A 32 -7.144 1.478 5.967 1.00 0.00 O flip ATOM 459 ND2 ASN A 32 -6.013 1.788 7.890 1.00 0.00 N flip ATOM 0 H ASN A 32 -5.654 2.403 3.446 1.00 0.00 H new ATOM 0 HA ASN A 32 -6.390 4.077 5.516 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -4.596 1.746 5.131 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.137 2.769 6.478 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.178 2.119 8.373 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -6.781 1.378 8.422 1.00 0.00 H new ATOM 466 N THR A 33 -3.317 4.561 4.364 1.00 0.00 N ATOM 467 CA THR A 33 -2.202 5.492 4.327 1.00 0.00 C ATOM 468 C THR A 33 -2.396 6.511 3.203 1.00 0.00 C ATOM 469 O THR A 33 -3.517 6.737 2.751 1.00 0.00 O ATOM 470 CB THR A 33 -0.912 4.680 4.196 1.00 0.00 C ATOM 471 OG1 THR A 33 -0.911 4.246 2.839 1.00 0.00 O ATOM 472 CG2 THR A 33 -0.953 3.381 5.004 1.00 0.00 C ATOM 0 H THR A 33 -3.212 3.745 3.761 1.00 0.00 H new ATOM 0 HA THR A 33 -2.143 6.076 5.246 1.00 0.00 H new ATOM 0 HB THR A 33 -0.067 5.285 4.525 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.107 3.713 2.667 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.014 2.843 4.876 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.097 3.613 6.059 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.777 2.760 4.653 1.00 0.00 H new ATOM 480 N SER A 34 -1.285 7.100 2.783 1.00 0.00 N ATOM 481 CA SER A 34 -1.318 8.090 1.720 1.00 0.00 C ATOM 482 C SER A 34 -0.123 7.894 0.785 1.00 0.00 C ATOM 483 O SER A 34 -0.277 7.901 -0.435 1.00 0.00 O ATOM 484 CB SER A 34 -1.319 9.510 2.290 1.00 0.00 C ATOM 485 OG SER A 34 -2.228 10.362 1.598 1.00 0.00 O ATOM 0 H SER A 34 -0.356 6.910 3.160 1.00 0.00 H new ATOM 0 HA SER A 34 -2.240 7.954 1.154 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.586 9.477 3.346 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.313 9.926 2.228 1.00 0.00 H new ATOM 0 HG SER A 34 -2.201 11.259 1.992 1.00 0.00 H new ATOM 491 N THR A 35 1.042 7.723 1.393 1.00 0.00 N ATOM 492 CA THR A 35 2.262 7.526 0.630 1.00 0.00 C ATOM 493 C THR A 35 2.568 6.033 0.490 1.00 0.00 C ATOM 494 O THR A 35 1.916 5.201 1.119 1.00 0.00 O ATOM 495 CB THR A 35 3.381 8.313 1.316 1.00 0.00 C ATOM 496 OG1 THR A 35 3.313 7.898 2.677 1.00 0.00 O ATOM 497 CG2 THR A 35 3.092 9.815 1.369 1.00 0.00 C ATOM 0 H THR A 35 1.166 7.717 2.405 1.00 0.00 H new ATOM 0 HA THR A 35 2.157 7.902 -0.388 1.00 0.00 H new ATOM 0 HB THR A 35 4.320 8.142 0.790 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.207 7.941 3.077 1.00 0.00 H new ATOM 0 HG21 THR A 35 3.916 10.327 1.865 1.00 0.00 H new ATOM 0 HG22 THR A 35 2.983 10.201 0.355 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.170 9.989 1.924 1.00 0.00 H new ATOM 505 N MET A 36 3.559 5.740 -0.339 1.00 0.00 N ATOM 506 CA MET A 36 3.958 4.362 -0.570 1.00 0.00 C ATOM 507 C MET A 36 4.655 3.780 0.661 1.00 0.00 C ATOM 508 O MET A 36 4.227 2.758 1.195 1.00 0.00 O ATOM 509 CB MET A 36 4.906 4.300 -1.770 1.00 0.00 C ATOM 510 CG MET A 36 5.417 2.875 -1.991 1.00 0.00 C ATOM 511 SD MET A 36 6.336 2.786 -3.519 1.00 0.00 S ATOM 512 CE MET A 36 5.582 1.343 -4.251 1.00 0.00 C ATOM 0 H MET A 36 4.097 6.433 -0.859 1.00 0.00 H new ATOM 0 HA MET A 36 3.063 3.773 -0.771 1.00 0.00 H new ATOM 0 HB2 MET A 36 4.389 4.648 -2.665 1.00 0.00 H new ATOM 0 HB3 MET A 36 5.749 4.971 -1.607 1.00 0.00 H new ATOM 0 HG2 MET A 36 6.052 2.574 -1.157 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.578 2.180 -2.020 1.00 0.00 H new ATOM 0 HE1 MET A 36 5.383 1.532 -5.306 1.00 0.00 H new ATOM 0 HE2 MET A 36 6.256 0.492 -4.156 1.00 0.00 H new ATOM 0 HE3 MET A 36 4.645 1.123 -3.739 1.00 0.00 H new ATOM 522 N GLU A 37 5.717 4.455 1.076 1.00 0.00 N ATOM 523 CA GLU A 37 6.477 4.017 2.234 1.00 0.00 C ATOM 524 C GLU A 37 5.532 3.547 3.342 1.00 0.00 C ATOM 525 O GLU A 37 5.634 2.414 3.811 1.00 0.00 O ATOM 526 CB GLU A 37 7.400 5.129 2.737 1.00 0.00 C ATOM 527 CG GLU A 37 8.715 5.144 1.955 1.00 0.00 C ATOM 528 CD GLU A 37 9.871 5.623 2.836 1.00 0.00 C ATOM 529 OE1 GLU A 37 10.324 4.810 3.670 1.00 0.00 O ATOM 530 OE2 GLU A 37 10.275 6.792 2.656 1.00 0.00 O ATOM 0 H GLU A 37 6.069 5.302 0.631 1.00 0.00 H new ATOM 0 HA GLU A 37 7.104 3.176 1.936 1.00 0.00 H new ATOM 0 HB2 GLU A 37 6.902 6.093 2.637 1.00 0.00 H new ATOM 0 HB3 GLU A 37 7.605 4.985 3.798 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.930 4.144 1.579 1.00 0.00 H new ATOM 0 HG3 GLU A 37 8.619 5.797 1.088 1.00 0.00 H new ATOM 537 N GLN A 38 4.633 4.440 3.729 1.00 0.00 N ATOM 538 CA GLN A 38 3.671 4.131 4.772 1.00 0.00 C ATOM 539 C GLN A 38 2.956 2.815 4.462 1.00 0.00 C ATOM 540 O GLN A 38 2.909 1.916 5.301 1.00 0.00 O ATOM 541 CB GLN A 38 2.667 5.272 4.949 1.00 0.00 C ATOM 542 CG GLN A 38 3.193 6.318 5.934 1.00 0.00 C ATOM 543 CD GLN A 38 2.181 7.449 6.126 1.00 0.00 C ATOM 544 OE1 GLN A 38 1.229 7.343 6.881 1.00 0.00 O ATOM 545 NE2 GLN A 38 2.438 8.534 5.401 1.00 0.00 N ATOM 0 H GLN A 38 4.551 5.379 3.338 1.00 0.00 H new ATOM 0 HA GLN A 38 4.210 4.016 5.713 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.471 5.741 3.985 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.718 4.874 5.308 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.402 5.846 6.894 1.00 0.00 H new ATOM 0 HG3 GLN A 38 4.135 6.726 5.568 1.00 0.00 H new ATOM 0 HE21 GLN A 38 3.253 8.557 4.788 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.820 9.343 5.458 1.00 0.00 H new ATOM 554 N ALA A 39 2.416 2.742 3.253 1.00 0.00 N ATOM 555 CA ALA A 39 1.706 1.551 2.821 1.00 0.00 C ATOM 556 C ALA A 39 2.526 0.312 3.187 1.00 0.00 C ATOM 557 O ALA A 39 1.998 -0.640 3.760 1.00 0.00 O ATOM 558 CB ALA A 39 1.423 1.641 1.320 1.00 0.00 C ATOM 0 H ALA A 39 2.457 3.489 2.560 1.00 0.00 H new ATOM 0 HA ALA A 39 0.745 1.472 3.329 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.890 0.747 0.996 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.813 2.521 1.117 1.00 0.00 H new ATOM 0 HB3 ALA A 39 2.364 1.719 0.776 1.00 0.00 H new ATOM 564 N THR A 40 3.804 0.364 2.841 1.00 0.00 N ATOM 565 CA THR A 40 4.702 -0.741 3.125 1.00 0.00 C ATOM 566 C THR A 40 4.494 -1.243 4.555 1.00 0.00 C ATOM 567 O THR A 40 4.241 -2.428 4.771 1.00 0.00 O ATOM 568 CB THR A 40 6.132 -0.272 2.848 1.00 0.00 C ATOM 569 OG1 THR A 40 6.010 0.550 1.691 1.00 0.00 O ATOM 570 CG2 THR A 40 7.046 -1.414 2.398 1.00 0.00 C ATOM 0 H THR A 40 4.239 1.155 2.366 1.00 0.00 H new ATOM 0 HA THR A 40 4.494 -1.595 2.480 1.00 0.00 H new ATOM 0 HB THR A 40 6.542 0.190 3.746 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.892 0.898 1.443 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.048 -1.027 2.215 1.00 0.00 H new ATOM 0 HG22 THR A 40 7.088 -2.175 3.177 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.654 -1.854 1.481 1.00 0.00 H new ATOM 578 N GLU A 41 4.608 -0.317 5.496 1.00 0.00 N ATOM 579 CA GLU A 41 4.435 -0.651 6.900 1.00 0.00 C ATOM 580 C GLU A 41 3.153 -1.462 7.099 1.00 0.00 C ATOM 581 O GLU A 41 3.197 -2.588 7.592 1.00 0.00 O ATOM 582 CB GLU A 41 4.426 0.610 7.766 1.00 0.00 C ATOM 583 CG GLU A 41 4.733 0.275 9.227 1.00 0.00 C ATOM 584 CD GLU A 41 5.190 1.519 9.991 1.00 0.00 C ATOM 585 OE1 GLU A 41 6.177 2.135 9.534 1.00 0.00 O ATOM 586 OE2 GLU A 41 4.542 1.826 11.015 1.00 0.00 O ATOM 0 H GLU A 41 4.818 0.664 5.314 1.00 0.00 H new ATOM 0 HA GLU A 41 5.281 -1.262 7.215 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.163 1.319 7.389 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.452 1.095 7.697 1.00 0.00 H new ATOM 0 HG2 GLU A 41 3.845 -0.142 9.702 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.508 -0.490 9.273 1.00 0.00 H new ATOM 593 N TYR A 42 2.042 -0.858 6.704 1.00 0.00 N ATOM 594 CA TYR A 42 0.750 -1.511 6.833 1.00 0.00 C ATOM 595 C TYR A 42 0.836 -2.983 6.426 1.00 0.00 C ATOM 596 O TYR A 42 0.291 -3.852 7.106 1.00 0.00 O ATOM 597 CB TYR A 42 -0.189 -0.782 5.869 1.00 0.00 C ATOM 598 CG TYR A 42 -1.663 -1.158 6.032 1.00 0.00 C ATOM 599 CD1 TYR A 42 -2.463 -0.449 6.904 1.00 0.00 C ATOM 600 CD2 TYR A 42 -2.192 -2.206 5.307 1.00 0.00 C ATOM 601 CE1 TYR A 42 -3.851 -0.803 7.058 1.00 0.00 C ATOM 602 CE2 TYR A 42 -3.579 -2.560 5.460 1.00 0.00 C ATOM 603 CZ TYR A 42 -4.340 -1.841 6.328 1.00 0.00 C ATOM 604 OH TYR A 42 -5.650 -2.176 6.473 1.00 0.00 O ATOM 0 H TYR A 42 2.009 0.076 6.295 1.00 0.00 H new ATOM 0 HA TYR A 42 0.402 -1.473 7.865 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -0.081 0.293 6.015 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.119 -0.997 4.846 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -2.049 0.371 7.471 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -1.565 -2.761 4.625 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -4.488 -0.257 7.737 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -4.005 -3.378 4.898 1.00 0.00 H new ATOM 0 HH TYR A 42 -6.150 -1.404 6.812 1.00 0.00 H new ATOM 614 N LEU A 43 1.525 -3.219 5.319 1.00 0.00 N ATOM 615 CA LEU A 43 1.689 -4.571 4.814 1.00 0.00 C ATOM 616 C LEU A 43 2.729 -5.305 5.663 1.00 0.00 C ATOM 617 O LEU A 43 2.485 -6.421 6.121 1.00 0.00 O ATOM 618 CB LEU A 43 2.021 -4.548 3.320 1.00 0.00 C ATOM 619 CG LEU A 43 0.860 -4.214 2.380 1.00 0.00 C ATOM 620 CD1 LEU A 43 1.371 -3.598 1.076 1.00 0.00 C ATOM 621 CD2 LEU A 43 -0.014 -5.444 2.130 1.00 0.00 C ATOM 0 H LEU A 43 1.976 -2.496 4.758 1.00 0.00 H new ATOM 0 HA LEU A 43 0.755 -5.126 4.902 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.816 -3.821 3.156 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.419 -5.524 3.041 1.00 0.00 H new ATOM 0 HG LEU A 43 0.232 -3.467 2.864 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.526 -3.370 0.426 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.917 -2.681 1.296 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.034 -4.304 0.575 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.831 -5.179 1.459 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.587 -6.232 1.676 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.422 -5.799 3.076 1.00 0.00 H new ATOM 633 N LEU A 44 3.865 -4.650 5.847 1.00 0.00 N ATOM 634 CA LEU A 44 4.942 -5.227 6.634 1.00 0.00 C ATOM 635 C LEU A 44 4.363 -5.848 7.906 1.00 0.00 C ATOM 636 O LEU A 44 4.857 -6.869 8.383 1.00 0.00 O ATOM 637 CB LEU A 44 6.030 -4.184 6.899 1.00 0.00 C ATOM 638 CG LEU A 44 7.010 -3.930 5.751 1.00 0.00 C ATOM 639 CD1 LEU A 44 7.817 -2.653 5.992 1.00 0.00 C ATOM 640 CD2 LEU A 44 7.913 -5.144 5.522 1.00 0.00 C ATOM 0 H LEU A 44 4.064 -3.725 5.465 1.00 0.00 H new ATOM 0 HA LEU A 44 5.430 -6.030 6.081 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.547 -3.241 7.153 1.00 0.00 H new ATOM 0 HB3 LEU A 44 6.600 -4.497 7.774 1.00 0.00 H new ATOM 0 HG LEU A 44 6.435 -3.780 4.837 1.00 0.00 H new ATOM 0 HD11 LEU A 44 8.506 -2.496 5.162 1.00 0.00 H new ATOM 0 HD12 LEU A 44 7.139 -1.803 6.067 1.00 0.00 H new ATOM 0 HD13 LEU A 44 8.382 -2.749 6.919 1.00 0.00 H new ATOM 0 HD21 LEU A 44 8.600 -4.937 4.701 1.00 0.00 H new ATOM 0 HD22 LEU A 44 8.483 -5.350 6.428 1.00 0.00 H new ATOM 0 HD23 LEU A 44 7.301 -6.011 5.273 1.00 0.00 H new