USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 210 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 439 LYS NZ :NH3+ -113:sc= 1.02 (180deg=-0.0362) USER MOD Set 1.2: A 447 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 440 THR OG1 : rot 35:sc= 0.0961 USER MOD Set 2.2: A 444 LYS NZ :NH3+ 146:sc= -0.562 (180deg=-2.83!) USER MOD Single : A 436 THR OG1 : rot 82:sc= 0.649 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 449 ASN : amide:sc= -3.42! C(o=-3.4!,f=-6.7!) USER MOD Single : A 450 ASN : amide:sc= -0.217 X(o=-0.22,f=-0.2) USER MOD Single : A 452 THR OG1 : rot -29:sc= 0.425 USER MOD Single : A 455 SER OG : rot 180:sc= 0 USER MOD Single : A 456 THR OG1 : rot -170:sc= -1.53! USER MOD Single : A 459 LYS NZ :NH3+ 150:sc= -0.505 (180deg=-2!) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -1.683 5.333 -0.548 1.00 15.00 N ATOM 54 CA TRP A 435 -1.608 3.900 -0.337 1.00 15.00 C ATOM 55 C TRP A 435 -1.704 3.610 1.152 1.00 15.00 C ATOM 56 O TRP A 435 -1.098 4.313 1.959 1.00 15.00 O ATOM 57 CB TRP A 435 -0.273 3.375 -0.897 1.00 15.00 C ATOM 58 CG TRP A 435 0.085 3.998 -2.217 1.00 15.00 C ATOM 59 CD1 TRP A 435 0.761 5.170 -2.411 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.223 3.495 -3.523 1.00 15.00 C ATOM 61 NE1 TRP A 435 0.857 5.445 -3.746 1.00 15.00 N ATOM 62 CE2 TRP A 435 0.271 4.428 -4.452 1.00 15.00 C ATOM 63 CE3 TRP A 435 -0.876 2.354 -3.998 1.00 15.00 C ATOM 64 CZ2 TRP A 435 0.132 4.255 -5.826 1.00 15.00 C ATOM 65 CZ3 TRP A 435 -1.017 2.187 -5.362 1.00 15.00 C ATOM 66 CH2 TRP A 435 -0.517 3.133 -6.260 1.00 15.00 C ATOM 0 HA TRP A 435 -2.430 3.401 -0.851 1.00 15.00 H new ATOM 0 HB2 TRP A 435 0.522 3.574 -0.178 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -0.333 2.293 -1.014 1.00 15.00 H new ATOM 0 HD1 TRP A 435 1.162 5.790 -1.622 1.00 15.00 H new ATOM 0 HE1 TRP A 435 1.294 6.273 -4.151 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.263 1.616 -3.311 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.523 4.981 -6.524 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -1.522 1.311 -5.740 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.646 2.974 -7.320 1.00 15.00 H new ATOM 77 N THR A 436 -2.438 2.570 1.525 1.00 15.00 N ATOM 78 CA THR A 436 -2.549 2.215 2.914 1.00 15.00 C ATOM 79 C THR A 436 -1.436 1.247 3.257 1.00 15.00 C ATOM 80 O THR A 436 -1.264 0.233 2.568 1.00 15.00 O ATOM 81 CB THR A 436 -3.912 1.552 3.200 1.00 15.00 C ATOM 82 OG1 THR A 436 -4.973 2.403 2.747 1.00 15.00 O ATOM 83 CG2 THR A 436 -4.091 1.264 4.684 1.00 15.00 C ATOM 0 H THR A 436 -2.957 1.969 0.885 1.00 15.00 H new ATOM 0 HA THR A 436 -2.471 3.117 3.522 1.00 15.00 H new ATOM 0 HB THR A 436 -3.941 0.604 2.662 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.103 2.279 1.784 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.062 0.797 4.849 1.00 15.00 H new ATOM 0 HG22 THR A 436 -3.303 0.591 5.022 1.00 15.00 H new ATOM 0 HG23 THR A 436 -4.037 2.197 5.245 1.00 15.00 H new ATOM 91 N GLU A 437 -0.706 1.549 4.331 1.00 15.00 N ATOM 92 CA GLU A 437 0.389 0.705 4.764 1.00 15.00 C ATOM 93 C GLU A 437 -0.172 -0.316 5.706 1.00 15.00 C ATOM 94 O GLU A 437 -0.475 -0.043 6.867 1.00 15.00 O ATOM 95 CB GLU A 437 1.504 1.499 5.451 1.00 15.00 C ATOM 96 CG GLU A 437 2.403 2.244 4.485 1.00 15.00 C ATOM 97 CD GLU A 437 3.620 2.843 5.156 1.00 15.00 C ATOM 98 OE1 GLU A 437 3.492 3.887 5.823 1.00 15.00 O ATOM 99 OE2 GLU A 437 4.723 2.269 5.007 1.00 15.00 O1- ATOM 0 H GLU A 437 -0.859 2.373 4.912 1.00 15.00 H new ATOM 0 HA GLU A 437 0.840 0.234 3.891 1.00 15.00 H new ATOM 0 HB2 GLU A 437 1.057 2.213 6.142 1.00 15.00 H new ATOM 0 HB3 GLU A 437 2.111 0.817 6.046 1.00 15.00 H new ATOM 0 HG2 GLU A 437 2.727 1.562 3.698 1.00 15.00 H new ATOM 0 HG3 GLU A 437 1.832 3.038 4.004 1.00 15.00 H new ATOM 106 N TYR A 438 -0.366 -1.479 5.151 1.00 15.00 N ATOM 107 CA TYR A 438 -1.192 -2.474 5.752 1.00 15.00 C ATOM 108 C TYR A 438 -0.317 -3.680 6.022 1.00 15.00 C ATOM 109 O TYR A 438 -0.115 -4.530 5.157 1.00 15.00 O ATOM 110 CB TYR A 438 -2.300 -2.744 4.742 1.00 15.00 C ATOM 111 CG TYR A 438 -3.626 -3.150 5.300 1.00 15.00 C ATOM 112 CD1 TYR A 438 -3.759 -3.845 6.488 1.00 15.00 C ATOM 113 CD2 TYR A 438 -4.764 -2.796 4.604 1.00 15.00 C ATOM 114 CE1 TYR A 438 -5.011 -4.181 6.965 1.00 15.00 C ATOM 115 CE2 TYR A 438 -6.012 -3.113 5.065 1.00 15.00 C ATOM 116 CZ TYR A 438 -6.139 -3.811 6.253 1.00 15.00 C ATOM 117 OH TYR A 438 -7.391 -4.132 6.737 1.00 15.00 O ATOM 0 H TYR A 438 0.050 -1.760 4.263 1.00 15.00 H new ATOM 0 HA TYR A 438 -1.642 -2.185 6.702 1.00 15.00 H new ATOM 0 HB2 TYR A 438 -2.443 -1.844 4.143 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -1.961 -3.527 4.064 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -2.879 -4.127 7.046 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -4.667 -2.256 3.674 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -5.109 -4.730 7.890 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -6.890 -2.821 4.507 1.00 15.00 H new ATOM 0 HH TYR A 438 -8.076 -3.800 6.119 1.00 15.00 H new ATOM 127 N LYS A 439 0.270 -3.691 7.204 1.00 15.00 N ATOM 128 CA LYS A 439 1.368 -4.592 7.495 1.00 15.00 C ATOM 129 C LYS A 439 1.194 -5.225 8.873 1.00 15.00 C ATOM 130 O LYS A 439 0.920 -4.516 9.842 1.00 15.00 O ATOM 131 CB LYS A 439 2.691 -3.816 7.464 1.00 15.00 C ATOM 132 CG LYS A 439 2.960 -3.106 6.147 1.00 15.00 C ATOM 133 CD LYS A 439 4.188 -2.217 6.234 1.00 15.00 C ATOM 134 CE LYS A 439 4.393 -1.425 4.952 1.00 15.00 C ATOM 135 NZ LYS A 439 5.542 -0.491 5.063 1.00 15.00 N1+ ATOM 0 H LYS A 439 0.004 -3.084 7.980 1.00 15.00 H new ATOM 0 HA LYS A 439 1.378 -5.379 6.741 1.00 15.00 H new ATOM 0 HB2 LYS A 439 2.688 -3.080 8.268 1.00 15.00 H new ATOM 0 HB3 LYS A 439 3.510 -4.506 7.667 1.00 15.00 H new ATOM 0 HG2 LYS A 439 3.099 -3.844 5.357 1.00 15.00 H new ATOM 0 HG3 LYS A 439 2.093 -2.505 5.873 1.00 15.00 H new ATOM 0 HD2 LYS A 439 4.083 -1.531 7.074 1.00 15.00 H new ATOM 0 HD3 LYS A 439 5.069 -2.829 6.430 1.00 15.00 H new ATOM 0 HE2 LYS A 439 4.561 -2.112 4.122 1.00 15.00 H new ATOM 0 HE3 LYS A 439 3.488 -0.863 4.722 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 5.196 0.489 5.039 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 6.042 -0.660 5.959 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 6.194 -0.647 4.268 1.00 15.00 H new ATOM 149 N THR A 440 1.366 -6.538 8.977 1.00 15.00 N ATOM 150 CA THR A 440 1.290 -7.208 10.263 1.00 15.00 C ATOM 151 C THR A 440 2.439 -8.198 10.407 1.00 15.00 C ATOM 152 O THR A 440 2.935 -8.732 9.410 1.00 15.00 O ATOM 153 CB THR A 440 -0.059 -7.939 10.470 1.00 15.00 C ATOM 154 OG1 THR A 440 -0.306 -8.863 9.401 1.00 15.00 O ATOM 155 CG2 THR A 440 -1.213 -6.952 10.563 1.00 15.00 C ATOM 0 H THR A 440 1.558 -7.155 8.188 1.00 15.00 H new ATOM 0 HA THR A 440 1.366 -6.437 11.030 1.00 15.00 H new ATOM 0 HB THR A 440 0.009 -8.487 11.410 1.00 15.00 H new ATOM 0 HG1 THR A 440 0.542 -9.253 9.103 1.00 15.00 H new ATOM 0 HG21 THR A 440 -2.146 -7.496 10.708 1.00 15.00 H new ATOM 0 HG22 THR A 440 -1.050 -6.280 11.405 1.00 15.00 H new ATOM 0 HG23 THR A 440 -1.271 -6.372 9.642 1.00 15.00 H new ATOM 163 N ALA A 441 2.877 -8.420 11.648 1.00 15.00 N ATOM 164 CA ALA A 441 3.944 -9.380 11.947 1.00 15.00 C ATOM 165 C ALA A 441 3.550 -10.800 11.533 1.00 15.00 C ATOM 166 O ALA A 441 4.358 -11.726 11.591 1.00 15.00 O ATOM 167 CB ALA A 441 4.290 -9.336 13.430 1.00 15.00 C ATOM 0 H ALA A 441 2.506 -7.943 12.470 1.00 15.00 H new ATOM 0 HA ALA A 441 4.823 -9.097 11.368 1.00 15.00 H new ATOM 0 HB1 ALA A 441 5.084 -10.053 13.640 1.00 15.00 H new ATOM 0 HB2 ALA A 441 4.627 -8.334 13.695 1.00 15.00 H new ATOM 0 HB3 ALA A 441 3.407 -9.589 14.017 1.00 15.00 H new ATOM 173 N ASP A 442 2.303 -10.945 11.106 1.00 15.00 N ATOM 174 CA ASP A 442 1.783 -12.202 10.577 1.00 15.00 C ATOM 175 C ASP A 442 2.340 -12.452 9.172 1.00 15.00 C ATOM 176 O ASP A 442 2.165 -13.522 8.597 1.00 15.00 O ATOM 177 CB ASP A 442 0.250 -12.130 10.541 1.00 15.00 C ATOM 178 CG ASP A 442 -0.417 -13.419 10.109 1.00 15.00 C ATOM 179 OD1 ASP A 442 -0.650 -13.602 8.896 1.00 15.00 O ATOM 180 OD2 ASP A 442 -0.749 -14.240 10.985 1.00 15.00 O1- ATOM 0 H ASP A 442 1.618 -10.190 11.116 1.00 15.00 H new ATOM 0 HA ASP A 442 2.092 -13.028 11.218 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -0.114 -11.859 11.532 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -0.050 -11.332 9.862 1.00 15.00 H new ATOM 185 N GLY A 443 3.050 -11.464 8.643 1.00 15.00 N ATOM 186 CA GLY A 443 3.548 -11.542 7.286 1.00 15.00 C ATOM 187 C GLY A 443 2.558 -10.970 6.294 1.00 15.00 C ATOM 188 O GLY A 443 2.030 -11.680 5.438 1.00 15.00 O ATOM 0 H GLY A 443 3.291 -10.604 9.135 1.00 15.00 H new ATOM 0 HA2 GLY A 443 4.491 -11.001 7.213 1.00 15.00 H new ATOM 0 HA3 GLY A 443 3.757 -12.582 7.034 1.00 15.00 H new ATOM 192 N LYS A 444 2.303 -9.676 6.430 1.00 15.00 N ATOM 193 CA LYS A 444 1.389 -8.963 5.549 1.00 15.00 C ATOM 194 C LYS A 444 2.049 -7.691 5.029 1.00 15.00 C ATOM 195 O LYS A 444 2.337 -6.781 5.806 1.00 15.00 O ATOM 196 CB LYS A 444 0.097 -8.604 6.300 1.00 15.00 C ATOM 197 CG LYS A 444 -0.900 -7.809 5.470 1.00 15.00 C ATOM 198 CD LYS A 444 -2.049 -7.249 6.306 1.00 15.00 C ATOM 199 CE LYS A 444 -3.121 -8.295 6.601 1.00 15.00 C ATOM 200 NZ LYS A 444 -2.642 -9.394 7.481 1.00 15.00 N1+ ATOM 0 H LYS A 444 2.723 -9.092 7.153 1.00 15.00 H new ATOM 0 HA LYS A 444 1.143 -9.610 4.707 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -0.380 -9.523 6.641 1.00 15.00 H new ATOM 0 HB3 LYS A 444 0.354 -8.029 7.190 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -0.382 -6.987 4.976 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -1.305 -8.448 4.685 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -1.655 -6.862 7.246 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -2.501 -6.408 5.780 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -3.975 -7.808 7.072 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -3.474 -8.719 5.661 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -3.420 -9.714 8.092 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -2.312 -10.188 6.896 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -1.858 -9.050 8.071 1.00 15.00 H new ATOM 214 N THR A 445 2.314 -7.651 3.728 1.00 15.00 N ATOM 215 CA THR A 445 2.837 -6.453 3.078 1.00 15.00 C ATOM 216 C THR A 445 1.821 -5.938 2.059 1.00 15.00 C ATOM 217 O THR A 445 1.851 -6.324 0.896 1.00 15.00 O ATOM 218 CB THR A 445 4.177 -6.754 2.362 1.00 15.00 C ATOM 219 OG1 THR A 445 5.151 -7.216 3.308 1.00 15.00 O ATOM 220 CG2 THR A 445 4.720 -5.530 1.629 1.00 15.00 C ATOM 0 H THR A 445 2.174 -8.441 3.098 1.00 15.00 H new ATOM 0 HA THR A 445 3.013 -5.696 3.842 1.00 15.00 H new ATOM 0 HB THR A 445 3.982 -7.531 1.623 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.993 -7.405 2.844 1.00 15.00 H new ATOM 0 HG21 THR A 445 5.661 -5.786 1.141 1.00 15.00 H new ATOM 0 HG22 THR A 445 3.999 -5.205 0.879 1.00 15.00 H new ATOM 0 HG23 THR A 445 4.889 -4.724 2.343 1.00 15.00 H new ATOM 228 N LEU A 446 0.923 -5.069 2.498 1.00 15.00 N ATOM 229 CA LEU A 446 -0.187 -4.639 1.660 1.00 15.00 C ATOM 230 C LEU A 446 -0.240 -3.124 1.524 1.00 15.00 C ATOM 231 O LEU A 446 -0.224 -2.398 2.513 1.00 15.00 O ATOM 232 CB LEU A 446 -1.499 -5.193 2.248 1.00 15.00 C ATOM 233 CG LEU A 446 -2.822 -4.585 1.749 1.00 15.00 C ATOM 234 CD1 LEU A 446 -2.907 -4.473 0.235 1.00 15.00 C ATOM 235 CD2 LEU A 446 -4.023 -5.338 2.311 1.00 15.00 C ATOM 0 H LEU A 446 0.940 -4.648 3.427 1.00 15.00 H new ATOM 0 HA LEU A 446 -0.043 -5.034 0.654 1.00 15.00 H new ATOM 0 HB2 LEU A 446 -1.528 -6.265 2.052 1.00 15.00 H new ATOM 0 HB3 LEU A 446 -1.460 -5.068 3.330 1.00 15.00 H new ATOM 0 HG LEU A 446 -2.842 -3.563 2.129 1.00 15.00 H new ATOM 0 HD11 LEU A 446 -3.866 -4.036 -0.044 1.00 15.00 H new ATOM 0 HD12 LEU A 446 -2.099 -3.838 -0.129 1.00 15.00 H new ATOM 0 HD13 LEU A 446 -2.817 -5.464 -0.209 1.00 15.00 H new ATOM 0 HD21 LEU A 446 -4.942 -4.885 1.940 1.00 15.00 H new ATOM 0 HD22 LEU A 446 -3.979 -6.380 1.995 1.00 15.00 H new ATOM 0 HD23 LEU A 446 -4.007 -5.288 3.400 1.00 15.00 H new ATOM 247 N TYR A 447 -0.271 -2.663 0.282 1.00 15.00 N ATOM 248 CA TYR A 447 -0.566 -1.275 -0.024 1.00 15.00 C ATOM 249 C TYR A 447 -1.913 -1.180 -0.726 1.00 15.00 C ATOM 250 O TYR A 447 -1.997 -1.344 -1.941 1.00 15.00 O ATOM 251 CB TYR A 447 0.512 -0.652 -0.916 1.00 15.00 C ATOM 252 CG TYR A 447 1.817 -0.356 -0.219 1.00 15.00 C ATOM 253 CD1 TYR A 447 2.560 -1.364 0.379 1.00 15.00 C ATOM 254 CD2 TYR A 447 2.306 0.942 -0.166 1.00 15.00 C ATOM 255 CE1 TYR A 447 3.754 -1.089 1.016 1.00 15.00 C ATOM 256 CE2 TYR A 447 3.498 1.228 0.471 1.00 15.00 C ATOM 257 CZ TYR A 447 4.219 0.209 1.060 1.00 15.00 C ATOM 258 OH TYR A 447 5.401 0.491 1.705 1.00 15.00 O ATOM 0 H TYR A 447 -0.092 -3.241 -0.539 1.00 15.00 H new ATOM 0 HA TYR A 447 -0.591 -0.725 0.917 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.707 -1.325 -1.751 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.123 0.275 -1.338 1.00 15.00 H new ATOM 0 HD1 TYR A 447 2.198 -2.381 0.346 1.00 15.00 H new ATOM 0 HD2 TYR A 447 1.746 1.741 -0.630 1.00 15.00 H new ATOM 0 HE1 TYR A 447 4.320 -1.885 1.477 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.864 2.244 0.508 1.00 15.00 H new ATOM 0 HH TYR A 447 5.586 1.451 1.643 1.00 15.00 H new ATOM 268 N TYR A 448 -2.969 -0.980 0.045 1.00 15.00 N ATOM 269 CA TYR A 448 -4.308 -0.826 -0.530 1.00 15.00 C ATOM 270 C TYR A 448 -4.598 0.643 -0.837 1.00 15.00 C ATOM 271 O TYR A 448 -4.638 1.486 0.059 1.00 15.00 O ATOM 272 CB TYR A 448 -5.367 -1.402 0.423 1.00 15.00 C ATOM 273 CG TYR A 448 -6.809 -1.138 0.014 1.00 15.00 C ATOM 274 CD1 TYR A 448 -7.370 -1.726 -1.122 1.00 15.00 C ATOM 275 CD2 TYR A 448 -7.617 -0.307 0.783 1.00 15.00 C ATOM 276 CE1 TYR A 448 -8.695 -1.487 -1.471 1.00 15.00 C ATOM 277 CE2 TYR A 448 -8.933 -0.065 0.438 1.00 15.00 C ATOM 278 CZ TYR A 448 -9.467 -0.656 -0.686 1.00 15.00 C ATOM 279 OH TYR A 448 -10.782 -0.415 -1.027 1.00 15.00 O ATOM 0 H TYR A 448 -2.933 -0.920 1.063 1.00 15.00 H new ATOM 0 HA TYR A 448 -4.348 -1.381 -1.467 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -5.218 -2.479 0.500 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -5.205 -0.986 1.417 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -6.766 -2.376 -1.738 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -7.208 0.158 1.667 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -9.117 -1.949 -2.351 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -9.542 0.586 1.048 1.00 15.00 H new ATOM 0 HH TYR A 448 -11.185 0.190 -0.370 1.00 15.00 H new ATOM 289 N ASN A 449 -4.775 0.937 -2.122 1.00 15.00 N ATOM 290 CA ASN A 449 -5.045 2.297 -2.585 1.00 15.00 C ATOM 291 C ASN A 449 -6.182 2.302 -3.601 1.00 15.00 C ATOM 292 O ASN A 449 -6.354 1.352 -4.365 1.00 15.00 O ATOM 293 CB ASN A 449 -3.781 2.933 -3.166 1.00 15.00 C ATOM 294 CG ASN A 449 -4.007 4.336 -3.713 1.00 15.00 C ATOM 295 OD1 ASN A 449 -4.866 5.074 -3.241 1.00 15.00 O ATOM 296 ND2 ASN A 449 -3.209 4.730 -4.689 1.00 15.00 N ATOM 0 H ASN A 449 -4.736 0.244 -2.869 1.00 15.00 H new ATOM 0 HA ASN A 449 -5.356 2.897 -1.730 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.014 2.972 -2.392 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.397 2.297 -3.964 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -3.297 5.671 -5.071 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -2.504 4.093 -5.060 1.00 15.00 H new ATOM 303 N ASN A 450 -6.913 3.405 -3.641 1.00 15.00 N ATOM 304 CA ASN A 450 -8.218 3.456 -4.280 1.00 15.00 C ATOM 305 C ASN A 450 -8.091 3.791 -5.754 1.00 15.00 C ATOM 306 O ASN A 450 -9.105 3.880 -6.440 1.00 15.00 O ATOM 307 CB ASN A 450 -9.116 4.490 -3.594 1.00 15.00 C ATOM 308 CG ASN A 450 -8.518 5.885 -3.608 1.00 15.00 C ATOM 309 OD1 ASN A 450 -8.678 6.632 -4.571 1.00 15.00 O ATOM 310 ND2 ASN A 450 -7.836 6.252 -2.533 1.00 15.00 N ATOM 0 H ASN A 450 -6.618 4.291 -3.231 1.00 15.00 H new ATOM 0 HA ASN A 450 -8.671 2.469 -4.183 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -10.086 4.510 -4.091 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -9.292 4.185 -2.563 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.422 7.183 -2.485 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -7.725 5.604 -1.754 1.00 15.00 H new ATOM 317 N ARG A 451 -6.838 3.982 -6.205 1.00 15.00 N ATOM 318 CA ARG A 451 -6.513 4.230 -7.638 1.00 15.00 C ATOM 319 C ARG A 451 -7.590 3.675 -8.575 1.00 15.00 C ATOM 320 O ARG A 451 -8.457 4.396 -9.065 1.00 15.00 O ATOM 321 CB ARG A 451 -5.181 3.585 -8.025 1.00 15.00 C ATOM 322 CG ARG A 451 -3.965 4.397 -7.633 1.00 15.00 C ATOM 323 CD ARG A 451 -2.727 3.949 -8.394 1.00 15.00 C ATOM 324 NE ARG A 451 -2.788 4.309 -9.808 1.00 15.00 N ATOM 325 CZ ARG A 451 -1.980 3.818 -10.743 1.00 15.00 C ATOM 326 NH1 ARG A 451 -1.166 2.807 -10.464 1.00 15.00 N1+ ATOM 327 NH2 ARG A 451 -2.020 4.311 -11.973 1.00 15.00 N ATOM 0 H ARG A 451 -6.019 3.971 -5.597 1.00 15.00 H new ATOM 0 HA ARG A 451 -6.455 5.313 -7.748 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -5.115 2.603 -7.557 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -5.166 3.426 -9.103 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -4.152 5.453 -7.830 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -3.790 4.299 -6.562 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -1.843 4.400 -7.944 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -2.616 2.869 -8.300 1.00 15.00 H new ATOM 0 HE ARG A 451 -3.498 4.982 -10.098 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -1.158 2.402 -9.528 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -0.549 2.435 -11.186 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -2.669 5.064 -12.200 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -1.402 3.937 -12.693 1.00 15.00 H new ATOM 341 N THR A 452 -7.507 2.379 -8.799 1.00 15.00 N ATOM 342 CA THR A 452 -8.560 1.601 -9.430 1.00 15.00 C ATOM 343 C THR A 452 -9.021 0.575 -8.403 1.00 15.00 C ATOM 344 O THR A 452 -9.926 -0.230 -8.638 1.00 15.00 O ATOM 345 CB THR A 452 -8.062 0.900 -10.721 1.00 15.00 C ATOM 346 OG1 THR A 452 -9.111 0.118 -11.310 1.00 15.00 O ATOM 347 CG2 THR A 452 -6.865 0.005 -10.433 1.00 15.00 C ATOM 0 H THR A 452 -6.690 1.824 -8.543 1.00 15.00 H new ATOM 0 HA THR A 452 -9.379 2.252 -9.735 1.00 15.00 H new ATOM 0 HB THR A 452 -7.758 1.679 -11.420 1.00 15.00 H new ATOM 0 HG1 THR A 452 -9.721 -0.193 -10.609 1.00 15.00 H new ATOM 0 HG21 THR A 452 -6.538 -0.473 -11.356 1.00 15.00 H new ATOM 0 HG22 THR A 452 -6.051 0.606 -10.027 1.00 15.00 H new ATOM 0 HG23 THR A 452 -7.148 -0.759 -9.709 1.00 15.00 H new ATOM 355 N LEU A 453 -8.368 0.679 -7.244 1.00 15.00 N ATOM 356 CA LEU A 453 -8.260 -0.369 -6.241 1.00 15.00 C ATOM 357 C LEU A 453 -7.107 -1.269 -6.615 1.00 15.00 C ATOM 358 O LEU A 453 -7.280 -2.350 -7.177 1.00 15.00 O ATOM 359 CB LEU A 453 -9.540 -1.172 -5.994 1.00 15.00 C ATOM 360 CG LEU A 453 -10.627 -0.442 -5.202 1.00 15.00 C ATOM 361 CD1 LEU A 453 -11.491 -1.442 -4.461 1.00 15.00 C ATOM 362 CD2 LEU A 453 -10.024 0.558 -4.225 1.00 15.00 C ATOM 0 H LEU A 453 -7.882 1.533 -6.972 1.00 15.00 H new ATOM 0 HA LEU A 453 -8.080 0.124 -5.286 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -9.954 -1.470 -6.957 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -9.279 -2.087 -5.462 1.00 15.00 H new ATOM 0 HG LEU A 453 -11.245 0.112 -5.909 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -12.261 -0.912 -3.901 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -11.962 -2.117 -5.176 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -10.872 -2.018 -3.772 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -10.823 1.059 -3.678 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -9.376 0.034 -3.522 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -9.441 1.297 -4.774 1.00 15.00 H new ATOM 374 N GLU A 454 -5.923 -0.740 -6.379 1.00 15.00 N ATOM 375 CA GLU A 454 -4.689 -1.409 -6.711 1.00 15.00 C ATOM 376 C GLU A 454 -3.926 -1.688 -5.435 1.00 15.00 C ATOM 377 O GLU A 454 -3.498 -0.764 -4.739 1.00 15.00 O ATOM 378 CB GLU A 454 -3.860 -0.543 -7.665 1.00 15.00 C ATOM 379 CG GLU A 454 -2.501 -1.129 -8.015 1.00 15.00 C ATOM 380 CD GLU A 454 -1.761 -0.299 -9.043 1.00 15.00 C ATOM 381 OE1 GLU A 454 -1.265 0.793 -8.694 1.00 15.00 O1- ATOM 382 OE2 GLU A 454 -1.686 -0.728 -10.216 1.00 15.00 O ATOM 0 H GLU A 454 -5.793 0.175 -5.947 1.00 15.00 H new ATOM 0 HA GLU A 454 -4.901 -2.352 -7.215 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -4.426 -0.391 -8.584 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -3.715 0.439 -7.214 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -1.897 -1.205 -7.111 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.632 -2.142 -8.396 1.00 15.00 H new ATOM 389 N SER A 455 -3.811 -2.953 -5.109 1.00 15.00 N ATOM 390 CA SER A 455 -3.117 -3.365 -3.919 1.00 15.00 C ATOM 391 C SER A 455 -1.729 -3.878 -4.269 1.00 15.00 C ATOM 392 O SER A 455 -1.576 -4.967 -4.829 1.00 15.00 O ATOM 393 CB SER A 455 -3.929 -4.435 -3.193 1.00 15.00 C ATOM 394 OG SER A 455 -5.182 -3.920 -2.770 1.00 15.00 O ATOM 0 H SER A 455 -4.195 -3.721 -5.660 1.00 15.00 H new ATOM 0 HA SER A 455 -3.001 -2.508 -3.255 1.00 15.00 H new ATOM 0 HB2 SER A 455 -4.086 -5.288 -3.853 1.00 15.00 H new ATOM 0 HB3 SER A 455 -3.371 -4.798 -2.330 1.00 15.00 H new ATOM 0 HG SER A 455 -5.686 -4.623 -2.309 1.00 15.00 H new ATOM 400 N THR A 456 -0.723 -3.072 -3.984 1.00 15.00 N ATOM 401 CA THR A 456 0.648 -3.463 -4.234 1.00 15.00 C ATOM 402 C THR A 456 1.241 -4.143 -3.008 1.00 15.00 C ATOM 403 O THR A 456 1.361 -3.540 -1.941 1.00 15.00 O ATOM 404 CB THR A 456 1.516 -2.259 -4.650 1.00 15.00 C ATOM 405 OG1 THR A 456 1.214 -1.129 -3.824 1.00 15.00 O ATOM 406 CG2 THR A 456 1.286 -1.904 -6.114 1.00 15.00 C ATOM 0 H THR A 456 -0.832 -2.142 -3.579 1.00 15.00 H new ATOM 0 HA THR A 456 0.642 -4.171 -5.063 1.00 15.00 H new ATOM 0 HB THR A 456 2.563 -2.532 -4.521 1.00 15.00 H new ATOM 0 HG1 THR A 456 1.648 -0.331 -4.191 1.00 15.00 H new ATOM 0 HG21 THR A 456 1.909 -1.052 -6.384 1.00 15.00 H new ATOM 0 HG22 THR A 456 1.547 -2.757 -6.741 1.00 15.00 H new ATOM 0 HG23 THR A 456 0.237 -1.649 -6.266 1.00 15.00 H new ATOM 414 N TRP A 457 1.593 -5.407 -3.174 1.00 15.00 N ATOM 415 CA TRP A 457 2.130 -6.222 -2.094 1.00 15.00 C ATOM 416 C TRP A 457 3.637 -6.267 -2.227 1.00 15.00 C ATOM 417 O TRP A 457 4.342 -6.960 -1.497 1.00 15.00 O ATOM 418 CB TRP A 457 1.469 -7.612 -2.120 1.00 15.00 C ATOM 419 CG TRP A 457 0.010 -7.477 -1.814 1.00 15.00 C ATOM 420 CD1 TRP A 457 -0.955 -6.995 -2.647 1.00 15.00 C ATOM 421 CD2 TRP A 457 -0.641 -7.761 -0.571 1.00 15.00 C ATOM 422 NE1 TRP A 457 -2.150 -6.919 -1.987 1.00 15.00 N ATOM 423 CE2 TRP A 457 -1.983 -7.383 -0.716 1.00 15.00 C ATOM 424 CE3 TRP A 457 -0.225 -8.285 0.652 1.00 15.00 C ATOM 425 CZ2 TRP A 457 -2.901 -7.494 0.317 1.00 15.00 C ATOM 426 CZ3 TRP A 457 -1.150 -8.406 1.668 1.00 15.00 C ATOM 427 CH2 TRP A 457 -2.465 -8.000 1.500 1.00 15.00 C ATOM 0 H TRP A 457 1.515 -5.899 -4.064 1.00 15.00 H new ATOM 0 HA TRP A 457 1.903 -5.792 -1.118 1.00 15.00 H new ATOM 0 HB2 TRP A 457 1.605 -8.073 -3.098 1.00 15.00 H new ATOM 0 HB3 TRP A 457 1.945 -8.267 -1.390 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -0.799 -6.714 -3.678 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -3.024 -6.572 -2.381 1.00 15.00 H new ATOM 0 HE3 TRP A 457 0.800 -8.590 0.801 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.928 -7.188 0.186 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -0.843 -8.826 2.615 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -3.156 -8.088 2.325 1.00 15.00 H new ATOM 438 N GLU A 458 4.099 -5.484 -3.187 1.00 15.00 N ATOM 439 CA GLU A 458 5.495 -5.185 -3.376 1.00 15.00 C ATOM 440 C GLU A 458 5.658 -3.682 -3.207 1.00 15.00 C ATOM 441 O GLU A 458 4.982 -2.905 -3.883 1.00 15.00 O ATOM 442 CB GLU A 458 5.941 -5.627 -4.768 1.00 15.00 C ATOM 443 CG GLU A 458 5.422 -7.001 -5.163 1.00 15.00 C ATOM 444 CD GLU A 458 4.150 -6.940 -5.999 1.00 15.00 C ATOM 445 OE1 GLU A 458 3.068 -6.636 -5.445 1.00 15.00 O ATOM 446 OE2 GLU A 458 4.227 -7.211 -7.214 1.00 15.00 O1- ATOM 0 H GLU A 458 3.492 -5.031 -3.870 1.00 15.00 H new ATOM 0 HA GLU A 458 6.112 -5.716 -2.652 1.00 15.00 H new ATOM 0 HB2 GLU A 458 5.600 -4.894 -5.500 1.00 15.00 H new ATOM 0 HB3 GLU A 458 7.030 -5.634 -4.807 1.00 15.00 H new ATOM 0 HG2 GLU A 458 6.194 -7.527 -5.724 1.00 15.00 H new ATOM 0 HG3 GLU A 458 5.230 -7.584 -4.262 1.00 15.00 H new ATOM 453 N LYS A 459 6.530 -3.278 -2.295 1.00 15.00 N ATOM 454 CA LYS A 459 6.602 -1.884 -1.866 1.00 15.00 C ATOM 455 C LYS A 459 6.987 -0.936 -3.004 1.00 15.00 C ATOM 456 O LYS A 459 8.061 -1.054 -3.595 1.00 15.00 O ATOM 457 CB LYS A 459 7.575 -1.744 -0.695 1.00 15.00 C ATOM 458 CG LYS A 459 7.211 -2.635 0.487 1.00 15.00 C ATOM 459 CD LYS A 459 7.851 -2.173 1.789 1.00 15.00 C ATOM 460 CE LYS A 459 9.297 -2.639 1.931 1.00 15.00 C ATOM 461 NZ LYS A 459 10.211 -2.060 0.907 1.00 15.00 N1+ ATOM 0 H LYS A 459 7.200 -3.895 -1.836 1.00 15.00 H new ATOM 0 HA LYS A 459 5.602 -1.594 -1.542 1.00 15.00 H new ATOM 0 HB2 LYS A 459 8.581 -1.991 -1.034 1.00 15.00 H new ATOM 0 HB3 LYS A 459 7.595 -0.705 -0.368 1.00 15.00 H new ATOM 0 HG2 LYS A 459 6.128 -2.651 0.605 1.00 15.00 H new ATOM 0 HG3 LYS A 459 7.524 -3.658 0.276 1.00 15.00 H new ATOM 0 HD2 LYS A 459 7.817 -1.085 1.840 1.00 15.00 H new ATOM 0 HD3 LYS A 459 7.268 -2.549 2.630 1.00 15.00 H new ATOM 0 HE2 LYS A 459 9.661 -2.372 2.923 1.00 15.00 H new ATOM 0 HE3 LYS A 459 9.329 -3.726 1.861 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 11.168 -1.973 1.305 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 10.238 -2.682 0.074 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 9.866 -1.120 0.626 1.00 15.00 H new ATOM 475 N PRO A 460 6.089 0.018 -3.316 1.00 15.00 N ATOM 476 CA PRO A 460 6.315 1.037 -4.343 1.00 15.00 C ATOM 477 C PRO A 460 7.175 2.198 -3.841 1.00 15.00 C ATOM 478 O PRO A 460 7.719 2.148 -2.736 1.00 15.00 O ATOM 479 CB PRO A 460 4.897 1.515 -4.660 1.00 15.00 C ATOM 480 CG PRO A 460 4.149 1.346 -3.386 1.00 15.00 C ATOM 481 CD PRO A 460 4.763 0.161 -2.687 1.00 15.00 C ATOM 0 HA PRO A 460 6.858 0.644 -5.203 1.00 15.00 H new ATOM 0 HB2 PRO A 460 4.893 2.555 -4.987 1.00 15.00 H new ATOM 0 HB3 PRO A 460 4.451 0.927 -5.462 1.00 15.00 H new ATOM 0 HG2 PRO A 460 4.224 2.242 -2.770 1.00 15.00 H new ATOM 0 HG3 PRO A 460 3.089 1.178 -3.577 1.00 15.00 H new ATOM 0 HD2 PRO A 460 4.847 0.331 -1.614 1.00 15.00 H new ATOM 0 HD3 PRO A 460 4.160 -0.737 -2.821 1.00 15.00 H new