USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 220 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 447 TYR OH : rot 180:sc= -0.921 USER MOD Set 1.2: A 459 LYS NZ :NH3+ -152:sc= -1.64 (180deg=-3.19!) USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0707) USER MOD Single : A 440 THR OG1 : rot 180:sc= 0.00112 USER MOD Single : A 444 LYS NZ :NH3+ 170:sc= 1.25 (180deg=1.14) USER MOD Single : A 445 THR OG1 : rot 40:sc= 0.799 USER MOD Single : A 446 TYR OH : rot 180:sc= -1.55! USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 449 ASN :FLIP amide:sc= -9.15! C(o=-10!,f=-9.1!) USER MOD Single : A 450 ASN : amide:sc= -0.274 K(o=-0.27,f=-3.9!) USER MOD Single : A 452 THR OG1 : rot 127:sc= 1.23 USER MOD Single : A 455 SER OG : rot -149:sc= 0.968 USER MOD Single : A 456 THR OG1 : rot -95:sc= 0.00139 USER MOD Single : A 461 GLN : amide:sc= -0.902! C(o=-0.9!,f=-4.2!) USER MOD ----------------------------------------------------------------- ATOM 27 N TRP A 435 0.140 6.601 -1.013 1.00 15.00 N ATOM 28 CA TRP A 435 0.043 5.152 -0.934 1.00 15.00 C ATOM 29 C TRP A 435 0.638 4.521 -2.178 1.00 15.00 C ATOM 30 O TRP A 435 0.125 4.706 -3.282 1.00 15.00 O ATOM 31 CB TRP A 435 -1.420 4.704 -0.758 1.00 15.00 C ATOM 32 CG TRP A 435 -2.093 5.388 0.388 1.00 15.00 C ATOM 33 CD1 TRP A 435 -3.093 6.312 0.322 1.00 15.00 C ATOM 34 CD2 TRP A 435 -1.791 5.224 1.774 1.00 15.00 C ATOM 35 NE1 TRP A 435 -3.404 6.759 1.582 1.00 15.00 N ATOM 36 CE2 TRP A 435 -2.622 6.103 2.491 1.00 15.00 C ATOM 37 CE3 TRP A 435 -0.892 4.425 2.480 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -2.574 6.210 3.876 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -0.848 4.532 3.852 1.00 15.00 C ATOM 40 CH2 TRP A 435 -1.682 5.421 4.540 1.00 15.00 C ATOM 0 HA TRP A 435 0.606 4.820 -0.062 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -1.972 4.909 -1.675 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.450 3.626 -0.602 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -3.571 6.644 -0.588 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -4.105 7.466 1.804 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -0.243 3.736 1.961 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -3.220 6.893 4.407 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -0.156 3.918 4.409 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.618 5.483 5.616 1.00 15.00 H new ATOM 51 N THR A 436 1.730 3.796 -2.010 1.00 15.00 N ATOM 52 CA THR A 436 2.305 3.063 -3.116 1.00 15.00 C ATOM 53 C THR A 436 1.701 1.679 -3.171 1.00 15.00 C ATOM 54 O THR A 436 2.171 0.758 -2.505 1.00 15.00 O ATOM 55 CB THR A 436 3.840 2.940 -3.018 1.00 15.00 C ATOM 56 OG1 THR A 436 4.434 4.247 -3.054 1.00 15.00 O ATOM 57 CG2 THR A 436 4.395 2.080 -4.158 1.00 15.00 C ATOM 0 H THR A 436 2.230 3.701 -1.126 1.00 15.00 H new ATOM 0 HA THR A 436 2.079 3.623 -4.023 1.00 15.00 H new ATOM 0 HB THR A 436 4.088 2.454 -2.074 1.00 15.00 H new ATOM 0 HG1 THR A 436 5.408 4.165 -2.990 1.00 15.00 H new ATOM 0 HG21 THR A 436 5.479 2.009 -4.066 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.960 1.082 -4.106 1.00 15.00 H new ATOM 0 HG23 THR A 436 4.141 2.536 -5.115 1.00 15.00 H new ATOM 65 N GLU A 437 0.624 1.552 -3.919 1.00 15.00 N ATOM 66 CA GLU A 437 0.045 0.256 -4.161 1.00 15.00 C ATOM 67 C GLU A 437 0.665 -0.346 -5.402 1.00 15.00 C ATOM 68 O GLU A 437 0.207 -0.127 -6.520 1.00 15.00 O ATOM 69 CB GLU A 437 -1.483 0.334 -4.283 1.00 15.00 C ATOM 70 CG GLU A 437 -2.026 1.705 -4.674 1.00 15.00 C ATOM 71 CD GLU A 437 -1.659 2.120 -6.085 1.00 15.00 C ATOM 72 OE1 GLU A 437 -2.272 1.596 -7.039 1.00 15.00 O1- ATOM 73 OE2 GLU A 437 -0.768 2.982 -6.243 1.00 15.00 O ATOM 0 H GLU A 437 0.137 2.329 -4.366 1.00 15.00 H new ATOM 0 HA GLU A 437 0.259 -0.388 -3.308 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -1.812 -0.396 -5.023 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -1.925 0.043 -3.330 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -3.112 1.699 -4.576 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -1.647 2.450 -3.974 1.00 15.00 H new ATOM 80 N ARG A 438 1.748 -1.071 -5.207 1.00 15.00 N ATOM 81 CA ARG A 438 2.435 -1.683 -6.317 1.00 15.00 C ATOM 82 C ARG A 438 1.917 -3.089 -6.507 1.00 15.00 C ATOM 83 O ARG A 438 2.090 -3.954 -5.645 1.00 15.00 O ATOM 84 CB ARG A 438 3.950 -1.679 -6.110 1.00 15.00 C ATOM 85 CG ARG A 438 4.722 -2.246 -7.294 1.00 15.00 C ATOM 86 CD ARG A 438 6.218 -2.057 -7.123 1.00 15.00 C ATOM 87 NE ARG A 438 6.980 -2.644 -8.223 1.00 15.00 N ATOM 88 CZ ARG A 438 8.059 -2.081 -8.763 1.00 15.00 C ATOM 89 NH1 ARG A 438 8.495 -0.909 -8.318 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 8.698 -2.700 -9.743 1.00 15.00 N ATOM 0 H ARG A 438 2.167 -1.248 -4.294 1.00 15.00 H new ATOM 0 HA ARG A 438 2.237 -1.101 -7.217 1.00 15.00 H new ATOM 0 HB2 ARG A 438 4.282 -0.657 -5.925 1.00 15.00 H new ATOM 0 HB3 ARG A 438 4.189 -2.258 -5.218 1.00 15.00 H new ATOM 0 HG2 ARG A 438 4.498 -3.307 -7.401 1.00 15.00 H new ATOM 0 HG3 ARG A 438 4.395 -1.757 -8.211 1.00 15.00 H new ATOM 0 HD2 ARG A 438 6.442 -0.992 -7.056 1.00 15.00 H new ATOM 0 HD3 ARG A 438 6.534 -2.509 -6.183 1.00 15.00 H new ATOM 0 HE ARG A 438 6.667 -3.539 -8.600 1.00 15.00 H new ATOM 0 HH11 ARG A 438 8.003 -0.436 -7.560 1.00 15.00 H new ATOM 0 HH12 ARG A 438 9.322 -0.481 -8.734 1.00 15.00 H new ATOM 0 HH21 ARG A 438 8.363 -3.603 -10.080 1.00 15.00 H new ATOM 0 HH22 ARG A 438 9.525 -2.274 -10.161 1.00 15.00 H new ATOM 104 N LYS A 439 1.260 -3.303 -7.625 1.00 15.00 N ATOM 105 CA LYS A 439 0.670 -4.586 -7.911 1.00 15.00 C ATOM 106 C LYS A 439 1.663 -5.470 -8.638 1.00 15.00 C ATOM 107 O LYS A 439 1.875 -5.350 -9.845 1.00 15.00 O ATOM 108 CB LYS A 439 -0.634 -4.418 -8.699 1.00 15.00 C ATOM 109 CG LYS A 439 -0.533 -3.458 -9.875 1.00 15.00 C ATOM 110 CD LYS A 439 -1.908 -3.046 -10.375 1.00 15.00 C ATOM 111 CE LYS A 439 -2.685 -2.273 -9.317 1.00 15.00 C ATOM 112 NZ LYS A 439 -2.075 -0.943 -9.030 1.00 15.00 N1+ ATOM 0 H LYS A 439 1.122 -2.601 -8.352 1.00 15.00 H new ATOM 0 HA LYS A 439 0.417 -5.078 -6.972 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -0.951 -5.394 -9.067 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -1.412 -4.065 -8.022 1.00 15.00 H new ATOM 0 HG2 LYS A 439 0.028 -2.572 -9.576 1.00 15.00 H new ATOM 0 HG3 LYS A 439 0.024 -3.930 -10.685 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -1.801 -2.432 -11.269 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -2.471 -3.934 -10.664 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -3.713 -2.135 -9.652 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -2.725 -2.858 -8.398 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -2.714 -0.392 -8.423 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -1.165 -1.076 -8.544 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -1.920 -0.432 -9.923 1.00 15.00 H new ATOM 126 N THR A 440 2.309 -6.326 -7.870 1.00 15.00 N ATOM 127 CA THR A 440 3.277 -7.257 -8.417 1.00 15.00 C ATOM 128 C THR A 440 2.595 -8.558 -8.828 1.00 15.00 C ATOM 129 O THR A 440 1.614 -8.983 -8.201 1.00 15.00 O ATOM 130 CB THR A 440 4.391 -7.557 -7.394 1.00 15.00 C ATOM 131 OG1 THR A 440 3.816 -7.962 -6.143 1.00 15.00 O ATOM 132 CG2 THR A 440 5.275 -6.338 -7.177 1.00 15.00 C ATOM 0 H THR A 440 2.180 -6.396 -6.861 1.00 15.00 H new ATOM 0 HA THR A 440 3.724 -6.794 -9.297 1.00 15.00 H new ATOM 0 HB THR A 440 5.005 -8.365 -7.791 1.00 15.00 H new ATOM 0 HG1 THR A 440 4.531 -8.152 -5.500 1.00 15.00 H new ATOM 0 HG21 THR A 440 6.052 -6.577 -6.451 1.00 15.00 H new ATOM 0 HG22 THR A 440 5.737 -6.051 -8.122 1.00 15.00 H new ATOM 0 HG23 THR A 440 4.670 -5.512 -6.803 1.00 15.00 H new ATOM 140 N ALA A 441 3.130 -9.190 -9.873 1.00 15.00 N ATOM 141 CA ALA A 441 2.518 -10.375 -10.473 1.00 15.00 C ATOM 142 C ALA A 441 2.582 -11.580 -9.540 1.00 15.00 C ATOM 143 O ALA A 441 2.054 -12.647 -9.850 1.00 15.00 O ATOM 144 CB ALA A 441 3.186 -10.695 -11.801 1.00 15.00 C ATOM 0 H ALA A 441 3.996 -8.896 -10.325 1.00 15.00 H new ATOM 0 HA ALA A 441 1.465 -10.152 -10.647 1.00 15.00 H new ATOM 0 HB1 ALA A 441 2.722 -11.579 -12.238 1.00 15.00 H new ATOM 0 HB2 ALA A 441 3.069 -9.850 -12.480 1.00 15.00 H new ATOM 0 HB3 ALA A 441 4.247 -10.885 -11.638 1.00 15.00 H new ATOM 150 N ASP A 442 3.215 -11.390 -8.389 1.00 15.00 N ATOM 151 CA ASP A 442 3.309 -12.428 -7.370 1.00 15.00 C ATOM 152 C ASP A 442 1.959 -12.589 -6.664 1.00 15.00 C ATOM 153 O ASP A 442 1.810 -13.386 -5.737 1.00 15.00 O ATOM 154 CB ASP A 442 4.417 -12.067 -6.373 1.00 15.00 C ATOM 155 CG ASP A 442 4.846 -13.233 -5.500 1.00 15.00 C ATOM 156 OD1 ASP A 442 5.084 -14.335 -6.040 1.00 15.00 O1- ATOM 157 OD2 ASP A 442 4.967 -13.046 -4.269 1.00 15.00 O ATOM 0 H ASP A 442 3.676 -10.516 -8.136 1.00 15.00 H new ATOM 0 HA ASP A 442 3.561 -13.381 -7.836 1.00 15.00 H new ATOM 0 HB2 ASP A 442 5.283 -11.696 -6.922 1.00 15.00 H new ATOM 0 HB3 ASP A 442 4.071 -11.253 -5.735 1.00 15.00 H new ATOM 162 N GLY A 443 0.977 -11.808 -7.113 1.00 15.00 N ATOM 163 CA GLY A 443 -0.382 -11.948 -6.629 1.00 15.00 C ATOM 164 C GLY A 443 -0.650 -11.112 -5.401 1.00 15.00 C ATOM 165 O GLY A 443 -1.495 -11.460 -4.578 1.00 15.00 O ATOM 0 H GLY A 443 1.104 -11.075 -7.810 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -1.076 -11.660 -7.418 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -0.576 -12.996 -6.400 1.00 15.00 H new ATOM 169 N LYS A 444 0.060 -10.002 -5.273 1.00 15.00 N ATOM 170 CA LYS A 444 -0.055 -9.181 -4.079 1.00 15.00 C ATOM 171 C LYS A 444 0.201 -7.708 -4.372 1.00 15.00 C ATOM 172 O LYS A 444 1.204 -7.345 -4.995 1.00 15.00 O ATOM 173 CB LYS A 444 0.910 -9.697 -3.006 1.00 15.00 C ATOM 174 CG LYS A 444 2.332 -9.892 -3.504 1.00 15.00 C ATOM 175 CD LYS A 444 3.107 -10.862 -2.627 1.00 15.00 C ATOM 176 CE LYS A 444 2.478 -12.249 -2.643 1.00 15.00 C ATOM 177 NZ LYS A 444 3.408 -13.288 -2.126 1.00 15.00 N1+ ATOM 0 H LYS A 444 0.715 -9.652 -5.973 1.00 15.00 H new ATOM 0 HA LYS A 444 -1.079 -9.257 -3.713 1.00 15.00 H new ATOM 0 HB2 LYS A 444 0.920 -8.996 -2.172 1.00 15.00 H new ATOM 0 HB3 LYS A 444 0.537 -10.646 -2.620 1.00 15.00 H new ATOM 0 HG2 LYS A 444 2.311 -10.265 -4.528 1.00 15.00 H new ATOM 0 HG3 LYS A 444 2.845 -8.931 -3.525 1.00 15.00 H new ATOM 0 HD2 LYS A 444 4.138 -10.924 -2.974 1.00 15.00 H new ATOM 0 HD3 LYS A 444 3.137 -10.486 -1.604 1.00 15.00 H new ATOM 0 HE2 LYS A 444 1.570 -12.242 -2.040 1.00 15.00 H new ATOM 0 HE3 LYS A 444 2.182 -12.501 -3.661 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 2.892 -14.181 -1.994 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 4.181 -13.432 -2.807 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 3.802 -12.978 -1.215 1.00 15.00 H new ATOM 191 N THR A 445 -0.724 -6.869 -3.930 1.00 15.00 N ATOM 192 CA THR A 445 -0.532 -5.431 -3.963 1.00 15.00 C ATOM 193 C THR A 445 0.044 -4.969 -2.640 1.00 15.00 C ATOM 194 O THR A 445 -0.662 -4.940 -1.630 1.00 15.00 O ATOM 195 CB THR A 445 -1.856 -4.676 -4.207 1.00 15.00 C ATOM 196 OG1 THR A 445 -2.830 -5.068 -3.225 1.00 15.00 O ATOM 197 CG2 THR A 445 -2.408 -4.956 -5.590 1.00 15.00 C ATOM 0 H THR A 445 -1.620 -7.164 -3.542 1.00 15.00 H new ATOM 0 HA THR A 445 0.148 -5.211 -4.786 1.00 15.00 H new ATOM 0 HB THR A 445 -1.649 -3.609 -4.126 1.00 15.00 H new ATOM 0 HG1 THR A 445 -2.396 -5.154 -2.350 1.00 15.00 H new ATOM 0 HG21 THR A 445 -3.340 -4.408 -5.727 1.00 15.00 H new ATOM 0 HG22 THR A 445 -1.686 -4.637 -6.341 1.00 15.00 H new ATOM 0 HG23 THR A 445 -2.596 -6.024 -5.697 1.00 15.00 H new ATOM 205 N TYR A 446 1.321 -4.637 -2.613 1.00 15.00 N ATOM 206 CA TYR A 446 1.902 -4.166 -1.377 1.00 15.00 C ATOM 207 C TYR A 446 1.810 -2.671 -1.295 1.00 15.00 C ATOM 208 O TYR A 446 2.128 -1.959 -2.249 1.00 15.00 O ATOM 209 CB TYR A 446 3.344 -4.623 -1.184 1.00 15.00 C ATOM 210 CG TYR A 446 4.402 -3.957 -2.035 1.00 15.00 C ATOM 211 CD1 TYR A 446 4.707 -4.422 -3.307 1.00 15.00 C ATOM 212 CD2 TYR A 446 5.136 -2.888 -1.532 1.00 15.00 C ATOM 213 CE1 TYR A 446 5.710 -3.836 -4.054 1.00 15.00 C ATOM 214 CE2 TYR A 446 6.132 -2.293 -2.277 1.00 15.00 C ATOM 215 CZ TYR A 446 6.418 -2.772 -3.535 1.00 15.00 C ATOM 216 OH TYR A 446 7.421 -2.190 -4.275 1.00 15.00 O ATOM 0 H TYR A 446 1.957 -4.683 -3.409 1.00 15.00 H new ATOM 0 HA TYR A 446 1.323 -4.611 -0.568 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.609 -4.472 -0.137 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.386 -5.696 -1.372 1.00 15.00 H new ATOM 0 HD1 TYR A 446 4.153 -5.253 -3.718 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.922 -2.517 -0.540 1.00 15.00 H new ATOM 0 HE1 TYR A 446 5.939 -4.210 -5.041 1.00 15.00 H new ATOM 0 HE2 TYR A 446 6.684 -1.456 -1.876 1.00 15.00 H new ATOM 0 HH TYR A 446 7.819 -1.454 -3.765 1.00 15.00 H new ATOM 226 N TYR A 447 1.365 -2.207 -0.153 1.00 15.00 N ATOM 227 CA TYR A 447 1.246 -0.801 0.090 1.00 15.00 C ATOM 228 C TYR A 447 2.375 -0.334 1.003 1.00 15.00 C ATOM 229 O TYR A 447 2.330 -0.516 2.220 1.00 15.00 O ATOM 230 CB TYR A 447 -0.122 -0.473 0.705 1.00 15.00 C ATOM 231 CG TYR A 447 -1.308 -0.656 -0.233 1.00 15.00 C ATOM 232 CD1 TYR A 447 -1.610 -1.896 -0.797 1.00 15.00 C ATOM 233 CD2 TYR A 447 -2.134 0.418 -0.542 1.00 15.00 C ATOM 234 CE1 TYR A 447 -2.698 -2.055 -1.640 1.00 15.00 C ATOM 235 CE2 TYR A 447 -3.226 0.264 -1.376 1.00 15.00 C ATOM 236 CZ TYR A 447 -3.501 -0.970 -1.924 1.00 15.00 C ATOM 237 OH TYR A 447 -4.592 -1.124 -2.750 1.00 15.00 O ATOM 0 H TYR A 447 1.077 -2.796 0.628 1.00 15.00 H new ATOM 0 HA TYR A 447 1.323 -0.272 -0.860 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -0.270 -1.103 1.582 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.109 0.560 1.053 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -0.984 -2.747 -0.572 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -1.919 1.390 -0.123 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -2.916 -3.021 -2.071 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -3.862 1.109 -1.597 1.00 15.00 H new ATOM 0 HH TYR A 447 -5.053 -0.264 -2.847 1.00 15.00 H new ATOM 247 N TYR A 448 3.413 0.211 0.397 1.00 15.00 N ATOM 248 CA TYR A 448 4.424 0.933 1.148 1.00 15.00 C ATOM 249 C TYR A 448 4.020 2.402 1.257 1.00 15.00 C ATOM 250 O TYR A 448 3.786 3.092 0.262 1.00 15.00 O ATOM 251 CB TYR A 448 5.796 0.801 0.471 1.00 15.00 C ATOM 252 CG TYR A 448 6.788 1.877 0.869 1.00 15.00 C ATOM 253 CD1 TYR A 448 7.166 2.060 2.196 1.00 15.00 C ATOM 254 CD2 TYR A 448 7.338 2.718 -0.090 1.00 15.00 C ATOM 255 CE1 TYR A 448 8.064 3.051 2.551 1.00 15.00 C ATOM 256 CE2 TYR A 448 8.238 3.706 0.257 1.00 15.00 C ATOM 257 CZ TYR A 448 8.596 3.871 1.576 1.00 15.00 C ATOM 258 OH TYR A 448 9.492 4.858 1.923 1.00 15.00 O ATOM 0 H TYR A 448 3.578 0.168 -0.609 1.00 15.00 H new ATOM 0 HA TYR A 448 4.500 0.506 2.148 1.00 15.00 H new ATOM 0 HB2 TYR A 448 6.217 -0.174 0.714 1.00 15.00 H new ATOM 0 HB3 TYR A 448 5.660 0.829 -0.610 1.00 15.00 H new ATOM 0 HD1 TYR A 448 6.752 1.419 2.960 1.00 15.00 H new ATOM 0 HD2 TYR A 448 7.057 2.597 -1.126 1.00 15.00 H new ATOM 0 HE1 TYR A 448 8.347 3.182 3.585 1.00 15.00 H new ATOM 0 HE2 TYR A 448 8.659 4.347 -0.503 1.00 15.00 H new ATOM 0 HH TYR A 448 9.771 5.344 1.119 1.00 15.00 H new ATOM 268 N ASN A 449 3.931 2.842 2.500 1.00 15.00 N ATOM 269 CA ASN A 449 3.378 4.135 2.866 1.00 15.00 C ATOM 270 C ASN A 449 4.469 5.155 3.186 1.00 15.00 C ATOM 271 O ASN A 449 5.469 4.824 3.823 1.00 15.00 O ATOM 272 CB ASN A 449 2.481 3.935 4.089 1.00 15.00 C ATOM 273 CG ASN A 449 2.346 5.182 4.935 1.00 15.00 C ATOM 274 OD1 ASN A 449 1.423 6.044 4.566 1.00 15.00 O flip ATOM 275 ND2 ASN A 449 3.084 5.377 5.896 1.00 15.00 N flip ATOM 0 H ASN A 449 4.249 2.298 3.302 1.00 15.00 H new ATOM 0 HA ASN A 449 2.811 4.528 2.022 1.00 15.00 H new ATOM 0 HB2 ASN A 449 1.492 3.618 3.759 1.00 15.00 H new ATOM 0 HB3 ASN A 449 2.886 3.129 4.702 1.00 15.00 H new ATOM 0 HD21 ASN A 449 3.787 4.682 6.148 1.00 15.00 H new ATOM 0 HD22 ASN A 449 2.994 6.234 6.442 1.00 15.00 H new ATOM 282 N ASN A 450 4.249 6.402 2.777 1.00 15.00 N ATOM 283 CA ASN A 450 5.186 7.479 3.083 1.00 15.00 C ATOM 284 C ASN A 450 4.655 8.406 4.184 1.00 15.00 C ATOM 285 O ASN A 450 5.358 9.322 4.612 1.00 15.00 O ATOM 286 CB ASN A 450 5.531 8.290 1.824 1.00 15.00 C ATOM 287 CG ASN A 450 4.312 8.832 1.096 1.00 15.00 C ATOM 288 OD1 ASN A 450 3.270 9.086 1.697 1.00 15.00 O ATOM 289 ND2 ASN A 450 4.443 9.018 -0.208 1.00 15.00 N ATOM 0 H ASN A 450 3.434 6.691 2.236 1.00 15.00 H new ATOM 0 HA ASN A 450 6.097 7.009 3.454 1.00 15.00 H new ATOM 0 HB2 ASN A 450 6.176 9.123 2.104 1.00 15.00 H new ATOM 0 HB3 ASN A 450 6.101 7.660 1.141 1.00 15.00 H new ATOM 0 HD21 ASN A 450 3.662 9.385 -0.752 1.00 15.00 H new ATOM 0 HD22 ASN A 450 5.325 8.795 -0.669 1.00 15.00 H new ATOM 296 N ARG A 451 3.419 8.170 4.645 1.00 15.00 N ATOM 297 CA ARG A 451 2.869 8.948 5.761 1.00 15.00 C ATOM 298 C ARG A 451 3.707 8.736 7.013 1.00 15.00 C ATOM 299 O ARG A 451 4.217 9.681 7.611 1.00 15.00 O ATOM 300 CB ARG A 451 1.414 8.587 6.081 1.00 15.00 C ATOM 301 CG ARG A 451 0.386 9.152 5.113 1.00 15.00 C ATOM 302 CD ARG A 451 -1.024 8.945 5.650 1.00 15.00 C ATOM 303 NE ARG A 451 -2.055 9.417 4.730 1.00 15.00 N ATOM 304 CZ ARG A 451 -3.365 9.368 4.984 1.00 15.00 C ATOM 305 NH1 ARG A 451 -3.809 8.942 6.160 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -4.231 9.769 4.062 1.00 15.00 N ATOM 0 H ARG A 451 2.791 7.459 4.270 1.00 15.00 H new ATOM 0 HA ARG A 451 2.896 9.992 5.448 1.00 15.00 H new ATOM 0 HB2 ARG A 451 1.319 7.501 6.096 1.00 15.00 H new ATOM 0 HB3 ARG A 451 1.179 8.941 7.085 1.00 15.00 H new ATOM 0 HG2 ARG A 451 0.570 10.215 4.958 1.00 15.00 H new ATOM 0 HG3 ARG A 451 0.487 8.666 4.142 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -1.180 7.885 5.850 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -1.126 9.467 6.601 1.00 15.00 H new ATOM 0 HE ARG A 451 -1.756 9.809 3.837 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -3.148 8.649 6.879 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -4.812 8.908 6.345 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -3.895 10.113 3.162 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -5.232 9.733 4.253 1.00 15.00 H new ATOM 320 N THR A 452 3.845 7.479 7.395 1.00 15.00 N ATOM 321 CA THR A 452 4.522 7.116 8.624 1.00 15.00 C ATOM 322 C THR A 452 5.727 6.219 8.342 1.00 15.00 C ATOM 323 O THR A 452 6.431 5.813 9.268 1.00 15.00 O ATOM 324 CB THR A 452 3.547 6.375 9.553 1.00 15.00 C ATOM 325 OG1 THR A 452 2.202 6.792 9.278 1.00 15.00 O ATOM 326 CG2 THR A 452 3.865 6.648 11.009 1.00 15.00 C ATOM 0 H THR A 452 3.491 6.684 6.863 1.00 15.00 H new ATOM 0 HA THR A 452 4.872 8.031 9.102 1.00 15.00 H new ATOM 0 HB THR A 452 3.652 5.306 9.368 1.00 15.00 H new ATOM 0 HG1 THR A 452 1.645 6.005 9.104 1.00 15.00 H new ATOM 0 HG21 THR A 452 3.159 6.111 11.642 1.00 15.00 H new ATOM 0 HG22 THR A 452 4.878 6.312 11.229 1.00 15.00 H new ATOM 0 HG23 THR A 452 3.787 7.718 11.204 1.00 15.00 H new ATOM 334 N LEU A 453 5.953 5.924 7.060 1.00 15.00 N ATOM 335 CA LEU A 453 6.953 4.936 6.646 1.00 15.00 C ATOM 336 C LEU A 453 6.529 3.554 7.126 1.00 15.00 C ATOM 337 O LEU A 453 7.038 3.034 8.117 1.00 15.00 O ATOM 338 CB LEU A 453 8.362 5.284 7.163 1.00 15.00 C ATOM 339 CG LEU A 453 9.204 6.222 6.282 1.00 15.00 C ATOM 340 CD1 LEU A 453 9.880 5.447 5.166 1.00 15.00 C ATOM 341 CD2 LEU A 453 8.345 7.323 5.683 1.00 15.00 C ATOM 0 H LEU A 453 5.453 6.359 6.285 1.00 15.00 H new ATOM 0 HA LEU A 453 7.007 4.944 5.557 1.00 15.00 H new ATOM 0 HB2 LEU A 453 8.261 5.740 8.148 1.00 15.00 H new ATOM 0 HB3 LEU A 453 8.915 4.355 7.298 1.00 15.00 H new ATOM 0 HG LEU A 453 9.966 6.674 6.917 1.00 15.00 H new ATOM 0 HD11 LEU A 453 10.470 6.130 4.555 1.00 15.00 H new ATOM 0 HD12 LEU A 453 10.533 4.687 5.595 1.00 15.00 H new ATOM 0 HD13 LEU A 453 9.123 4.967 4.546 1.00 15.00 H new ATOM 0 HD21 LEU A 453 8.965 7.972 5.065 1.00 15.00 H new ATOM 0 HD22 LEU A 453 7.560 6.879 5.070 1.00 15.00 H new ATOM 0 HD23 LEU A 453 7.893 7.908 6.484 1.00 15.00 H new ATOM 353 N GLU A 454 5.543 2.999 6.438 1.00 15.00 N ATOM 354 CA GLU A 454 4.922 1.747 6.845 1.00 15.00 C ATOM 355 C GLU A 454 4.903 0.757 5.692 1.00 15.00 C ATOM 356 O GLU A 454 4.821 1.149 4.531 1.00 15.00 O ATOM 357 CB GLU A 454 3.478 1.994 7.291 1.00 15.00 C ATOM 358 CG GLU A 454 3.337 2.889 8.510 1.00 15.00 C ATOM 359 CD GLU A 454 1.889 3.098 8.897 1.00 15.00 C ATOM 360 OE1 GLU A 454 1.219 2.108 9.258 1.00 15.00 O ATOM 361 OE2 GLU A 454 1.410 4.252 8.851 1.00 15.00 O1- ATOM 0 H GLU A 454 5.152 3.401 5.586 1.00 15.00 H new ATOM 0 HA GLU A 454 5.506 1.338 7.670 1.00 15.00 H new ATOM 0 HB2 GLU A 454 2.927 2.441 6.463 1.00 15.00 H new ATOM 0 HB3 GLU A 454 3.008 1.034 7.505 1.00 15.00 H new ATOM 0 HG2 GLU A 454 3.876 2.447 9.348 1.00 15.00 H new ATOM 0 HG3 GLU A 454 3.801 3.854 8.306 1.00 15.00 H new ATOM 368 N SER A 455 4.961 -0.520 6.015 1.00 15.00 N ATOM 369 CA SER A 455 4.736 -1.558 5.030 1.00 15.00 C ATOM 370 C SER A 455 3.463 -2.304 5.403 1.00 15.00 C ATOM 371 O SER A 455 3.416 -3.002 6.416 1.00 15.00 O ATOM 372 CB SER A 455 5.934 -2.513 4.960 1.00 15.00 C ATOM 373 OG SER A 455 5.806 -3.438 3.890 1.00 15.00 O ATOM 0 H SER A 455 5.162 -0.864 6.954 1.00 15.00 H new ATOM 0 HA SER A 455 4.624 -1.113 4.042 1.00 15.00 H new ATOM 0 HB2 SER A 455 6.851 -1.938 4.836 1.00 15.00 H new ATOM 0 HB3 SER A 455 6.023 -3.055 5.901 1.00 15.00 H new ATOM 0 HG SER A 455 6.247 -4.280 4.131 1.00 15.00 H new ATOM 379 N THR A 456 2.420 -2.125 4.611 1.00 15.00 N ATOM 380 CA THR A 456 1.137 -2.718 4.923 1.00 15.00 C ATOM 381 C THR A 456 0.584 -3.411 3.692 1.00 15.00 C ATOM 382 O THR A 456 0.606 -2.879 2.584 1.00 15.00 O ATOM 383 CB THR A 456 0.131 -1.685 5.492 1.00 15.00 C ATOM 384 OG1 THR A 456 -1.114 -2.327 5.811 1.00 15.00 O ATOM 385 CG2 THR A 456 -0.125 -0.543 4.520 1.00 15.00 C ATOM 0 H THR A 456 2.439 -1.576 3.752 1.00 15.00 H new ATOM 0 HA THR A 456 1.289 -3.457 5.710 1.00 15.00 H new ATOM 0 HB THR A 456 0.576 -1.267 6.395 1.00 15.00 H new ATOM 0 HG1 THR A 456 -1.733 -2.234 5.057 1.00 15.00 H new ATOM 0 HG21 THR A 456 -0.836 0.157 4.960 1.00 15.00 H new ATOM 0 HG22 THR A 456 0.812 -0.026 4.311 1.00 15.00 H new ATOM 0 HG23 THR A 456 -0.535 -0.940 3.591 1.00 15.00 H new ATOM 393 N TRP A 457 0.131 -4.630 3.892 1.00 15.00 N ATOM 394 CA TRP A 457 -0.240 -5.498 2.793 1.00 15.00 C ATOM 395 C TRP A 457 -1.728 -5.776 2.864 1.00 15.00 C ATOM 396 O TRP A 457 -2.263 -6.681 2.224 1.00 15.00 O ATOM 397 CB TRP A 457 0.646 -6.756 2.839 1.00 15.00 C ATOM 398 CG TRP A 457 2.082 -6.379 2.587 1.00 15.00 C ATOM 399 CD1 TRP A 457 2.837 -5.521 3.336 1.00 15.00 C ATOM 400 CD2 TRP A 457 2.928 -6.809 1.511 1.00 15.00 C ATOM 401 NE1 TRP A 457 4.062 -5.337 2.766 1.00 15.00 N ATOM 402 CE2 TRP A 457 4.154 -6.125 1.656 1.00 15.00 C ATOM 403 CE3 TRP A 457 2.772 -7.689 0.437 1.00 15.00 C ATOM 404 CZ2 TRP A 457 5.205 -6.279 0.766 1.00 15.00 C ATOM 405 CZ3 TRP A 457 3.826 -7.857 -0.444 1.00 15.00 C ATOM 406 CH2 TRP A 457 5.029 -7.150 -0.279 1.00 15.00 C ATOM 0 H TRP A 457 0.010 -5.046 4.815 1.00 15.00 H new ATOM 0 HA TRP A 457 -0.066 -5.032 1.823 1.00 15.00 H new ATOM 0 HB2 TRP A 457 0.553 -7.242 3.810 1.00 15.00 H new ATOM 0 HB3 TRP A 457 0.312 -7.474 2.090 1.00 15.00 H new ATOM 0 HD1 TRP A 457 2.509 -5.053 4.253 1.00 15.00 H new ATOM 0 HE1 TRP A 457 4.790 -4.713 3.113 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.847 -8.228 0.297 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 6.129 -5.733 0.891 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 3.722 -8.543 -1.272 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.830 -7.295 -0.988 1.00 15.00 H new ATOM 417 N GLU A 458 -2.381 -4.920 3.635 1.00 15.00 N ATOM 418 CA GLU A 458 -3.824 -4.860 3.722 1.00 15.00 C ATOM 419 C GLU A 458 -4.267 -3.467 3.290 1.00 15.00 C ATOM 420 O GLU A 458 -3.743 -2.472 3.790 1.00 15.00 O ATOM 421 CB GLU A 458 -4.266 -5.156 5.153 1.00 15.00 C ATOM 422 CG GLU A 458 -3.862 -6.543 5.617 1.00 15.00 C ATOM 423 CD GLU A 458 -4.030 -6.738 7.105 1.00 15.00 C ATOM 424 OE1 GLU A 458 -5.176 -6.938 7.558 1.00 15.00 O ATOM 425 OE2 GLU A 458 -3.008 -6.710 7.827 1.00 15.00 O1- ATOM 0 H GLU A 458 -1.910 -4.236 4.227 1.00 15.00 H new ATOM 0 HA GLU A 458 -4.282 -5.604 3.071 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -3.834 -4.413 5.823 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -5.349 -5.056 5.222 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -4.460 -7.286 5.089 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -2.821 -6.722 5.348 1.00 15.00 H new ATOM 432 N LYS A 459 -5.213 -3.403 2.361 1.00 15.00 N ATOM 433 CA LYS A 459 -5.605 -2.136 1.739 1.00 15.00 C ATOM 434 C LYS A 459 -6.123 -1.130 2.770 1.00 15.00 C ATOM 435 O LYS A 459 -7.167 -1.345 3.387 1.00 15.00 O ATOM 436 CB LYS A 459 -6.670 -2.376 0.665 1.00 15.00 C ATOM 437 CG LYS A 459 -6.218 -3.305 -0.452 1.00 15.00 C ATOM 438 CD LYS A 459 -7.323 -3.561 -1.474 1.00 15.00 C ATOM 439 CE LYS A 459 -7.476 -2.420 -2.479 1.00 15.00 C ATOM 440 NZ LYS A 459 -7.926 -1.148 -1.848 1.00 15.00 N1+ ATOM 0 H LYS A 459 -5.727 -4.215 2.018 1.00 15.00 H new ATOM 0 HA LYS A 459 -4.713 -1.712 1.277 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -7.559 -2.795 1.136 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -6.959 -1.418 0.233 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -5.354 -2.871 -0.955 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -5.895 -4.254 -0.024 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -7.108 -4.485 -2.010 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -8.268 -3.708 -0.951 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -6.522 -2.254 -2.980 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -8.193 -2.712 -3.247 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -8.453 -0.583 -2.544 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -8.542 -1.361 -1.037 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -7.098 -0.610 -1.522 1.00 15.00 H new ATOM 454 N PRO A 460 -5.385 -0.022 2.962 1.00 15.00 N ATOM 455 CA PRO A 460 -5.763 1.044 3.896 1.00 15.00 C ATOM 456 C PRO A 460 -7.127 1.645 3.572 1.00 15.00 C ATOM 457 O PRO A 460 -7.472 1.840 2.405 1.00 15.00 O ATOM 458 CB PRO A 460 -4.668 2.111 3.716 1.00 15.00 C ATOM 459 CG PRO A 460 -3.938 1.745 2.469 1.00 15.00 C ATOM 460 CD PRO A 460 -4.107 0.264 2.293 1.00 15.00 C ATOM 0 HA PRO A 460 -5.842 0.664 4.915 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -5.103 3.107 3.635 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -3.994 2.126 4.572 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -4.340 2.285 1.612 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -2.883 2.008 2.546 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -4.136 -0.014 1.239 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.285 -0.290 2.746 1.00 15.00 H new ATOM 468 N GLN A 461 -7.885 1.964 4.615 1.00 15.00 N ATOM 469 CA GLN A 461 -9.200 2.585 4.458 1.00 15.00 C ATOM 470 C GLN A 461 -9.075 3.987 3.870 1.00 15.00 C ATOM 471 O GLN A 461 -10.050 4.550 3.377 1.00 15.00 O ATOM 472 CB GLN A 461 -9.939 2.664 5.800 1.00 15.00 C ATOM 473 CG GLN A 461 -9.302 3.618 6.802 1.00 15.00 C ATOM 474 CD GLN A 461 -7.969 3.121 7.321 1.00 15.00 C ATOM 475 OE1 GLN A 461 -7.752 1.916 7.453 1.00 15.00 O ATOM 476 NE2 GLN A 461 -7.057 4.037 7.584 1.00 15.00 N ATOM 0 H GLN A 461 -7.612 1.803 5.584 1.00 15.00 H new ATOM 0 HA GLN A 461 -9.773 1.959 3.774 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -10.967 2.977 5.619 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -9.982 1.667 6.239 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -9.163 4.592 6.332 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -9.982 3.763 7.641 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -7.277 5.025 7.462 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -6.132 3.757 7.910 1.00 15.00 H new