USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 212 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 Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 440 THR OG1 : rot 180:sc= 0 USER MOD Single : A 444 LYS NZ :NH3+ -166:sc= -0.0488 (180deg=-0.266) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 446 TYR OH : rot -28:sc= -0.0289 USER MOD Single : A 447 TYR OH : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 165:sc= 0 USER MOD Single : A 449 ASN : amide:sc= -0.579! C(o=-0.58!,f=-7.6!) USER MOD Single : A 450 ASN : amide:sc= -1.12 K(o=-1.1,f=-0.081) USER MOD Single : A 452 THR OG1 : rot 180:sc= 0 USER MOD Single : A 455 SER OG : rot 36:sc= 0.369 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0 USER MOD Single : A 459 LYS NZ :NH3+ 159:sc= 1.23 (180deg=0.913) USER MOD ----------------------------------------------------------------- ATOM 29 N TRP A 435 4.697 -2.178 4.560 1.00 15.00 N ATOM 30 CA TRP A 435 3.589 -1.495 3.922 1.00 15.00 C ATOM 31 C TRP A 435 4.076 -0.245 3.192 1.00 15.00 C ATOM 32 O TRP A 435 4.668 0.645 3.807 1.00 15.00 O ATOM 33 CB TRP A 435 2.532 -1.097 4.961 1.00 15.00 C ATOM 34 CG TRP A 435 1.935 -2.262 5.695 1.00 15.00 C ATOM 35 CD1 TRP A 435 1.732 -2.364 7.044 1.00 15.00 C ATOM 36 CD2 TRP A 435 1.471 -3.491 5.126 1.00 15.00 C ATOM 37 NE1 TRP A 435 1.162 -3.579 7.344 1.00 15.00 N ATOM 38 CE2 TRP A 435 0.994 -4.289 6.183 1.00 15.00 C ATOM 39 CE3 TRP A 435 1.411 -3.994 3.825 1.00 15.00 C ATOM 40 CZ2 TRP A 435 0.465 -5.561 5.976 1.00 15.00 C ATOM 41 CZ3 TRP A 435 0.889 -5.254 3.623 1.00 15.00 C ATOM 42 CH2 TRP A 435 0.422 -6.026 4.691 1.00 15.00 C ATOM 0 HA TRP A 435 3.144 -2.180 3.200 1.00 15.00 H new ATOM 0 HB2 TRP A 435 2.984 -0.417 5.683 1.00 15.00 H new ATOM 0 HB3 TRP A 435 1.734 -0.547 4.462 1.00 15.00 H new ATOM 0 HD1 TRP A 435 1.983 -1.602 7.767 1.00 15.00 H new ATOM 0 HE1 TRP A 435 0.906 -3.900 8.278 1.00 15.00 H new ATOM 0 HE3 TRP A 435 1.767 -3.407 2.992 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.102 -6.158 6.800 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 0.840 -5.652 2.620 1.00 15.00 H new ATOM 0 HH2 TRP A 435 0.019 -7.009 4.497 1.00 15.00 H new ATOM 53 N THR A 436 3.846 -0.179 1.887 1.00 15.00 N ATOM 54 CA THR A 436 4.112 1.028 1.135 1.00 15.00 C ATOM 55 C THR A 436 2.869 1.902 1.133 1.00 15.00 C ATOM 56 O THR A 436 1.988 1.752 0.283 1.00 15.00 O ATOM 57 CB THR A 436 4.530 0.714 -0.316 1.00 15.00 C ATOM 58 OG1 THR A 436 5.749 -0.045 -0.312 1.00 15.00 O ATOM 59 CG2 THR A 436 4.711 1.995 -1.128 1.00 15.00 C ATOM 0 H THR A 436 3.476 -0.951 1.332 1.00 15.00 H new ATOM 0 HA THR A 436 4.940 1.552 1.613 1.00 15.00 H new ATOM 0 HB THR A 436 3.738 0.130 -0.785 1.00 15.00 H new ATOM 0 HG1 THR A 436 6.013 -0.245 -1.234 1.00 15.00 H new ATOM 0 HG21 THR A 436 5.006 1.742 -2.146 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.772 2.548 -1.149 1.00 15.00 H new ATOM 0 HG23 THR A 436 5.485 2.610 -0.669 1.00 15.00 H new ATOM 67 N GLU A 437 2.777 2.777 2.121 1.00 15.00 N ATOM 68 CA GLU A 437 1.652 3.684 2.216 1.00 15.00 C ATOM 69 C GLU A 437 1.978 4.958 1.458 1.00 15.00 C ATOM 70 O GLU A 437 2.659 5.853 1.969 1.00 15.00 O ATOM 71 CB GLU A 437 1.307 3.977 3.681 1.00 15.00 C ATOM 72 CG GLU A 437 1.160 2.715 4.525 1.00 15.00 C ATOM 73 CD GLU A 437 0.609 2.987 5.908 1.00 15.00 C ATOM 74 OE1 GLU A 437 -0.606 3.259 6.026 1.00 15.00 O1- ATOM 75 OE2 GLU A 437 1.383 2.912 6.885 1.00 15.00 O ATOM 0 H GLU A 437 3.467 2.876 2.865 1.00 15.00 H new ATOM 0 HA GLU A 437 0.773 3.221 1.768 1.00 15.00 H new ATOM 0 HB2 GLU A 437 2.085 4.607 4.112 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.378 4.545 3.723 1.00 15.00 H new ATOM 0 HG2 GLU A 437 0.502 2.015 4.010 1.00 15.00 H new ATOM 0 HG3 GLU A 437 2.132 2.231 4.616 1.00 15.00 H new ATOM 82 N ARG A 438 1.536 5.005 0.212 1.00 15.00 N ATOM 83 CA ARG A 438 1.908 6.078 -0.690 1.00 15.00 C ATOM 84 C ARG A 438 0.657 6.723 -1.290 1.00 15.00 C ATOM 85 O ARG A 438 -0.353 6.044 -1.482 1.00 15.00 O ATOM 86 CB ARG A 438 2.791 5.515 -1.809 1.00 15.00 C ATOM 87 CG ARG A 438 3.188 6.540 -2.857 1.00 15.00 C ATOM 88 CD ARG A 438 3.933 5.896 -4.011 1.00 15.00 C ATOM 89 NE ARG A 438 5.182 5.275 -3.579 1.00 15.00 N ATOM 90 CZ ARG A 438 5.575 4.057 -3.949 1.00 15.00 C ATOM 91 NH1 ARG A 438 4.809 3.320 -4.746 1.00 15.00 N1+ ATOM 92 NH2 ARG A 438 6.728 3.570 -3.508 1.00 15.00 N ATOM 0 H ARG A 438 0.915 4.307 -0.198 1.00 15.00 H new ATOM 0 HA ARG A 438 2.460 6.837 -0.136 1.00 15.00 H new ATOM 0 HB2 ARG A 438 3.694 5.093 -1.368 1.00 15.00 H new ATOM 0 HB3 ARG A 438 2.263 4.697 -2.298 1.00 15.00 H new ATOM 0 HG2 ARG A 438 2.296 7.041 -3.233 1.00 15.00 H new ATOM 0 HG3 ARG A 438 3.815 7.305 -2.400 1.00 15.00 H new ATOM 0 HD2 ARG A 438 3.297 5.144 -4.478 1.00 15.00 H new ATOM 0 HD3 ARG A 438 4.146 6.649 -4.770 1.00 15.00 H new ATOM 0 HE ARG A 438 5.791 5.806 -2.956 1.00 15.00 H new ATOM 0 HH11 ARG A 438 3.916 3.686 -5.077 1.00 15.00 H new ATOM 0 HH12 ARG A 438 5.114 2.388 -5.027 1.00 15.00 H new ATOM 0 HH21 ARG A 438 7.313 4.128 -2.886 1.00 15.00 H new ATOM 0 HH22 ARG A 438 7.029 2.638 -3.791 1.00 15.00 H new ATOM 106 N LYS A 439 0.714 8.013 -1.615 1.00 15.00 N ATOM 107 CA LYS A 439 -0.407 8.670 -2.248 1.00 15.00 C ATOM 108 C LYS A 439 -0.237 8.676 -3.757 1.00 15.00 C ATOM 109 O LYS A 439 0.775 9.146 -4.282 1.00 15.00 O ATOM 110 CB LYS A 439 -0.566 10.101 -1.738 1.00 15.00 C ATOM 111 CG LYS A 439 -0.955 10.190 -0.270 1.00 15.00 C ATOM 112 CD LYS A 439 -1.314 11.614 0.120 1.00 15.00 C ATOM 113 CE LYS A 439 -2.480 12.131 -0.707 1.00 15.00 C ATOM 114 NZ LYS A 439 -2.798 13.547 -0.397 1.00 15.00 N1+ ATOM 0 H LYS A 439 1.522 8.613 -1.448 1.00 15.00 H new ATOM 0 HA LYS A 439 -1.307 8.111 -1.993 1.00 15.00 H new ATOM 0 HB2 LYS A 439 0.371 10.637 -1.889 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -1.323 10.608 -2.336 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -1.802 9.533 -0.076 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -0.130 9.838 0.349 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -1.571 11.651 1.179 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -0.449 12.262 -0.021 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -2.243 12.037 -1.767 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -3.358 11.513 -0.521 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -3.599 13.859 -0.983 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -3.050 13.634 0.608 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -1.969 14.141 -0.599 1.00 15.00 H new ATOM 128 N THR A 440 -1.231 8.158 -4.446 1.00 15.00 N ATOM 129 CA THR A 440 -1.266 8.224 -5.893 1.00 15.00 C ATOM 130 C THR A 440 -1.976 9.512 -6.314 1.00 15.00 C ATOM 131 O THR A 440 -2.840 10.014 -5.585 1.00 15.00 O ATOM 132 CB THR A 440 -1.971 6.989 -6.506 1.00 15.00 C ATOM 133 OG1 THR A 440 -1.885 7.019 -7.937 1.00 15.00 O ATOM 134 CG2 THR A 440 -3.435 6.920 -6.091 1.00 15.00 C ATOM 0 H THR A 440 -2.030 7.684 -4.026 1.00 15.00 H new ATOM 0 HA THR A 440 -0.242 8.225 -6.268 1.00 15.00 H new ATOM 0 HB THR A 440 -1.460 6.103 -6.128 1.00 15.00 H new ATOM 0 HG1 THR A 440 -2.334 6.231 -8.308 1.00 15.00 H new ATOM 0 HG21 THR A 440 -3.899 6.041 -6.539 1.00 15.00 H new ATOM 0 HG22 THR A 440 -3.503 6.852 -5.005 1.00 15.00 H new ATOM 0 HG23 THR A 440 -3.952 7.817 -6.431 1.00 15.00 H new ATOM 142 N ALA A 441 -1.591 10.050 -7.472 1.00 15.00 N ATOM 143 CA ALA A 441 -2.039 11.369 -7.925 1.00 15.00 C ATOM 144 C ALA A 441 -3.555 11.462 -8.081 1.00 15.00 C ATOM 145 O ALA A 441 -4.099 12.552 -8.244 1.00 15.00 O ATOM 146 CB ALA A 441 -1.354 11.733 -9.234 1.00 15.00 C ATOM 0 H ALA A 441 -0.959 9.584 -8.123 1.00 15.00 H new ATOM 0 HA ALA A 441 -1.758 12.082 -7.150 1.00 15.00 H new ATOM 0 HB1 ALA A 441 -1.694 12.715 -9.562 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -0.274 11.754 -9.086 1.00 15.00 H new ATOM 0 HB3 ALA A 441 -1.602 10.991 -9.993 1.00 15.00 H new ATOM 152 N ASP A 442 -4.239 10.326 -8.016 1.00 15.00 N ATOM 153 CA ASP A 442 -5.697 10.312 -8.064 1.00 15.00 C ATOM 154 C ASP A 442 -6.269 10.827 -6.742 1.00 15.00 C ATOM 155 O ASP A 442 -7.470 11.064 -6.610 1.00 15.00 O ATOM 156 CB ASP A 442 -6.207 8.896 -8.346 1.00 15.00 C ATOM 157 CG ASP A 442 -7.682 8.866 -8.703 1.00 15.00 C ATOM 158 OD1 ASP A 442 -8.007 9.010 -9.902 1.00 15.00 O1- ATOM 159 OD2 ASP A 442 -8.520 8.706 -7.794 1.00 15.00 O ATOM 0 H ASP A 442 -3.810 9.405 -7.930 1.00 15.00 H new ATOM 0 HA ASP A 442 -6.028 10.966 -8.870 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -5.631 8.462 -9.163 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -6.037 8.271 -7.469 1.00 15.00 H new ATOM 164 N GLY A 443 -5.388 11.006 -5.764 1.00 15.00 N ATOM 165 CA GLY A 443 -5.799 11.490 -4.465 1.00 15.00 C ATOM 166 C GLY A 443 -6.166 10.362 -3.526 1.00 15.00 C ATOM 167 O GLY A 443 -6.978 10.540 -2.620 1.00 15.00 O ATOM 0 H GLY A 443 -4.389 10.822 -5.852 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -4.993 12.078 -4.026 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -6.653 12.157 -4.581 1.00 15.00 H new ATOM 171 N LYS A 444 -5.559 9.200 -3.735 1.00 15.00 N ATOM 172 CA LYS A 444 -5.841 8.033 -2.906 1.00 15.00 C ATOM 173 C LYS A 444 -4.565 7.526 -2.253 1.00 15.00 C ATOM 174 O LYS A 444 -3.533 7.375 -2.915 1.00 15.00 O ATOM 175 CB LYS A 444 -6.476 6.911 -3.734 1.00 15.00 C ATOM 176 CG LYS A 444 -7.745 7.322 -4.459 1.00 15.00 C ATOM 177 CD LYS A 444 -8.461 6.120 -5.055 1.00 15.00 C ATOM 178 CE LYS A 444 -9.684 6.539 -5.859 1.00 15.00 C ATOM 179 NZ LYS A 444 -10.585 7.431 -5.081 1.00 15.00 N1+ ATOM 0 H LYS A 444 -4.870 9.040 -4.470 1.00 15.00 H new ATOM 0 HA LYS A 444 -6.546 8.336 -2.132 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -5.750 6.558 -4.466 1.00 15.00 H new ATOM 0 HB3 LYS A 444 -6.701 6.071 -3.077 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -8.411 7.836 -3.766 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -7.500 8.030 -5.251 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -7.774 5.568 -5.697 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -8.764 5.443 -4.256 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -9.363 7.050 -6.767 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -10.234 5.651 -6.171 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -11.504 7.501 -5.562 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -10.722 7.039 -4.127 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -10.159 8.377 -5.009 1.00 15.00 H new ATOM 193 N THR A 445 -4.641 7.256 -0.963 1.00 15.00 N ATOM 194 CA THR A 445 -3.515 6.704 -0.239 1.00 15.00 C ATOM 195 C THR A 445 -3.576 5.182 -0.290 1.00 15.00 C ATOM 196 O THR A 445 -4.358 4.563 0.432 1.00 15.00 O ATOM 197 CB THR A 445 -3.511 7.175 1.225 1.00 15.00 C ATOM 198 OG1 THR A 445 -3.892 8.558 1.297 1.00 15.00 O ATOM 199 CG2 THR A 445 -2.133 6.995 1.843 1.00 15.00 C ATOM 0 H THR A 445 -5.474 7.411 -0.395 1.00 15.00 H new ATOM 0 HA THR A 445 -2.597 7.055 -0.710 1.00 15.00 H new ATOM 0 HB THR A 445 -4.228 6.571 1.781 1.00 15.00 H new ATOM 0 HG1 THR A 445 -3.889 8.850 2.233 1.00 15.00 H new ATOM 0 HG21 THR A 445 -2.152 7.334 2.879 1.00 15.00 H new ATOM 0 HG22 THR A 445 -1.855 5.942 1.811 1.00 15.00 H new ATOM 0 HG23 THR A 445 -1.404 7.580 1.283 1.00 15.00 H new ATOM 207 N TYR A 446 -2.778 4.580 -1.163 1.00 15.00 N ATOM 208 CA TYR A 446 -2.843 3.146 -1.365 1.00 15.00 C ATOM 209 C TYR A 446 -1.725 2.449 -0.608 1.00 15.00 C ATOM 210 O TYR A 446 -0.586 2.921 -0.592 1.00 15.00 O ATOM 211 CB TYR A 446 -2.784 2.788 -2.857 1.00 15.00 C ATOM 212 CG TYR A 446 -1.452 2.997 -3.543 1.00 15.00 C ATOM 213 CD1 TYR A 446 -1.002 4.266 -3.885 1.00 15.00 C ATOM 214 CD2 TYR A 446 -0.658 1.907 -3.879 1.00 15.00 C ATOM 215 CE1 TYR A 446 0.205 4.441 -4.536 1.00 15.00 C ATOM 216 CE2 TYR A 446 0.548 2.075 -4.525 1.00 15.00 C ATOM 217 CZ TYR A 446 0.975 3.343 -4.853 1.00 15.00 C ATOM 218 OH TYR A 446 2.176 3.515 -5.503 1.00 15.00 O ATOM 0 H TYR A 446 -2.085 5.061 -1.736 1.00 15.00 H new ATOM 0 HA TYR A 446 -3.800 2.799 -0.975 1.00 15.00 H new ATOM 0 HB2 TYR A 446 -3.066 1.741 -2.969 1.00 15.00 H new ATOM 0 HB3 TYR A 446 -3.535 3.379 -3.381 1.00 15.00 H new ATOM 0 HD1 TYR A 446 -1.604 5.128 -3.639 1.00 15.00 H new ATOM 0 HD2 TYR A 446 -0.992 0.911 -3.630 1.00 15.00 H new ATOM 0 HE1 TYR A 446 0.543 5.434 -4.795 1.00 15.00 H new ATOM 0 HE2 TYR A 446 1.155 1.217 -4.773 1.00 15.00 H new ATOM 0 HH TYR A 446 2.141 4.331 -6.045 1.00 15.00 H new ATOM 228 N TYR A 447 -2.046 1.319 0.005 1.00 15.00 N ATOM 229 CA TYR A 447 -1.065 0.581 0.764 1.00 15.00 C ATOM 230 C TYR A 447 -0.626 -0.644 -0.034 1.00 15.00 C ATOM 231 O TYR A 447 -1.320 -1.659 -0.083 1.00 15.00 O ATOM 232 CB TYR A 447 -1.630 0.172 2.127 1.00 15.00 C ATOM 233 CG TYR A 447 -2.573 1.198 2.726 1.00 15.00 C ATOM 234 CD1 TYR A 447 -2.151 2.493 2.999 1.00 15.00 C ATOM 235 CD2 TYR A 447 -3.889 0.864 3.015 1.00 15.00 C ATOM 236 CE1 TYR A 447 -3.011 3.425 3.538 1.00 15.00 C ATOM 237 CE2 TYR A 447 -4.757 1.792 3.555 1.00 15.00 C ATOM 238 CZ TYR A 447 -4.313 3.071 3.816 1.00 15.00 C ATOM 239 OH TYR A 447 -5.177 4.004 4.350 1.00 15.00 O ATOM 0 H TYR A 447 -2.976 0.900 -0.012 1.00 15.00 H new ATOM 0 HA TYR A 447 -0.198 1.217 0.944 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -2.157 -0.776 2.023 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.804 0.003 2.818 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.131 2.774 2.785 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -4.239 -0.138 2.814 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -2.666 4.428 3.741 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -5.779 1.517 3.772 1.00 15.00 H new ATOM 0 HH TYR A 447 -6.057 3.595 4.486 1.00 15.00 H new ATOM 249 N TYR A 448 0.503 -0.526 -0.702 1.00 15.00 N ATOM 250 CA TYR A 448 1.031 -1.622 -1.494 1.00 15.00 C ATOM 251 C TYR A 448 1.937 -2.510 -0.642 1.00 15.00 C ATOM 252 O TYR A 448 2.815 -2.034 0.073 1.00 15.00 O ATOM 253 CB TYR A 448 1.806 -1.063 -2.690 1.00 15.00 C ATOM 254 CG TYR A 448 2.288 -2.112 -3.668 1.00 15.00 C ATOM 255 CD1 TYR A 448 1.395 -2.754 -4.518 1.00 15.00 C ATOM 256 CD2 TYR A 448 3.633 -2.447 -3.754 1.00 15.00 C ATOM 257 CE1 TYR A 448 1.829 -3.701 -5.422 1.00 15.00 C ATOM 258 CE2 TYR A 448 4.075 -3.394 -4.656 1.00 15.00 C ATOM 259 CZ TYR A 448 3.168 -4.017 -5.488 1.00 15.00 C ATOM 260 OH TYR A 448 3.603 -4.956 -6.393 1.00 15.00 O ATOM 0 H TYR A 448 1.075 0.319 -0.713 1.00 15.00 H new ATOM 0 HA TYR A 448 0.202 -2.230 -1.857 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.170 -0.354 -3.220 1.00 15.00 H new ATOM 0 HB3 TYR A 448 2.667 -0.505 -2.321 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.345 -2.507 -4.470 1.00 15.00 H new ATOM 0 HD2 TYR A 448 4.345 -1.959 -3.105 1.00 15.00 H new ATOM 0 HE1 TYR A 448 1.123 -4.192 -6.075 1.00 15.00 H new ATOM 0 HE2 TYR A 448 5.124 -3.645 -4.710 1.00 15.00 H new ATOM 0 HH TYR A 448 4.577 -4.894 -6.486 1.00 15.00 H new ATOM 270 N ASN A 449 1.714 -3.806 -0.749 1.00 15.00 N ATOM 271 CA ASN A 449 2.410 -4.805 0.046 1.00 15.00 C ATOM 272 C ASN A 449 3.680 -5.255 -0.661 1.00 15.00 C ATOM 273 O ASN A 449 3.642 -5.691 -1.811 1.00 15.00 O ATOM 274 CB ASN A 449 1.471 -5.999 0.264 1.00 15.00 C ATOM 275 CG ASN A 449 2.174 -7.250 0.760 1.00 15.00 C ATOM 276 OD1 ASN A 449 2.703 -8.029 -0.027 1.00 15.00 O ATOM 277 ND2 ASN A 449 2.157 -7.468 2.061 1.00 15.00 N ATOM 0 H ASN A 449 1.035 -4.202 -1.399 1.00 15.00 H new ATOM 0 HA ASN A 449 2.693 -4.377 1.008 1.00 15.00 H new ATOM 0 HB2 ASN A 449 0.701 -5.717 0.982 1.00 15.00 H new ATOM 0 HB3 ASN A 449 0.964 -6.226 -0.674 1.00 15.00 H new ATOM 0 HD21 ASN A 449 2.593 -8.307 2.443 1.00 15.00 H new ATOM 0 HD22 ASN A 449 1.708 -6.798 2.685 1.00 15.00 H new ATOM 284 N ASN A 450 4.801 -5.162 0.039 1.00 15.00 N ATOM 285 CA ASN A 450 6.095 -5.492 -0.541 1.00 15.00 C ATOM 286 C ASN A 450 6.456 -6.941 -0.225 1.00 15.00 C ATOM 287 O ASN A 450 7.460 -7.466 -0.699 1.00 15.00 O ATOM 288 CB ASN A 450 7.172 -4.542 0.000 1.00 15.00 C ATOM 289 CG ASN A 450 8.508 -4.674 -0.716 1.00 15.00 C ATOM 290 OD1 ASN A 450 9.567 -4.502 -0.112 1.00 15.00 O ATOM 291 ND2 ASN A 450 8.470 -4.954 -2.013 1.00 15.00 N ATOM 0 H ASN A 450 4.841 -4.860 1.012 1.00 15.00 H new ATOM 0 HA ASN A 450 6.039 -5.375 -1.623 1.00 15.00 H new ATOM 0 HB2 ASN A 450 6.819 -3.515 -0.091 1.00 15.00 H new ATOM 0 HB3 ASN A 450 7.317 -4.736 1.063 1.00 15.00 H new ATOM 0 HD21 ASN A 450 9.338 -5.033 -2.543 1.00 15.00 H new ATOM 0 HD22 ASN A 450 7.573 -5.090 -2.479 1.00 15.00 H new ATOM 298 N ARG A 451 5.616 -7.586 0.570 1.00 15.00 N ATOM 299 CA ARG A 451 5.876 -8.962 0.986 1.00 15.00 C ATOM 300 C ARG A 451 5.659 -9.936 -0.171 1.00 15.00 C ATOM 301 O ARG A 451 6.566 -10.669 -0.565 1.00 15.00 O ATOM 302 CB ARG A 451 4.984 -9.366 2.162 1.00 15.00 C ATOM 303 CG ARG A 451 5.050 -8.419 3.349 1.00 15.00 C ATOM 304 CD ARG A 451 4.399 -9.024 4.587 1.00 15.00 C ATOM 305 NE ARG A 451 3.110 -9.652 4.294 1.00 15.00 N ATOM 306 CZ ARG A 451 2.068 -9.647 5.127 1.00 15.00 C ATOM 307 NH1 ARG A 451 2.102 -8.931 6.249 1.00 15.00 N1+ ATOM 308 NH2 ARG A 451 0.977 -10.338 4.821 1.00 15.00 N ATOM 0 H ARG A 451 4.754 -7.185 0.939 1.00 15.00 H new ATOM 0 HA ARG A 451 6.918 -9.009 1.302 1.00 15.00 H new ATOM 0 HB2 ARG A 451 3.952 -9.426 1.817 1.00 15.00 H new ATOM 0 HB3 ARG A 451 5.268 -10.365 2.492 1.00 15.00 H new ATOM 0 HG2 ARG A 451 6.091 -8.178 3.566 1.00 15.00 H new ATOM 0 HG3 ARG A 451 4.552 -7.483 3.096 1.00 15.00 H new ATOM 0 HD2 ARG A 451 5.070 -9.765 5.021 1.00 15.00 H new ATOM 0 HD3 ARG A 451 4.258 -8.245 5.336 1.00 15.00 H new ATOM 0 HE ARG A 451 3.001 -10.123 3.396 1.00 15.00 H new ATOM 0 HH11 ARG A 451 2.930 -8.380 6.478 1.00 15.00 H new ATOM 0 HH12 ARG A 451 1.301 -8.933 6.880 1.00 15.00 H new ATOM 0 HH21 ARG A 451 0.937 -10.870 3.952 1.00 15.00 H new ATOM 0 HH22 ARG A 451 0.178 -10.337 5.455 1.00 15.00 H new ATOM 322 N THR A 452 4.449 -9.933 -0.710 1.00 15.00 N ATOM 323 CA THR A 452 4.061 -10.871 -1.755 1.00 15.00 C ATOM 324 C THR A 452 3.653 -10.132 -3.033 1.00 15.00 C ATOM 325 O THR A 452 3.311 -10.753 -4.041 1.00 15.00 O ATOM 326 CB THR A 452 2.889 -11.754 -1.265 1.00 15.00 C ATOM 327 OG1 THR A 452 3.146 -12.181 0.080 1.00 15.00 O ATOM 328 CG2 THR A 452 2.703 -12.977 -2.154 1.00 15.00 C ATOM 0 H THR A 452 3.711 -9.284 -0.438 1.00 15.00 H new ATOM 0 HA THR A 452 4.921 -11.502 -1.982 1.00 15.00 H new ATOM 0 HB THR A 452 1.976 -11.160 -1.307 1.00 15.00 H new ATOM 0 HG1 THR A 452 2.404 -12.739 0.393 1.00 15.00 H new ATOM 0 HG21 THR A 452 1.872 -13.575 -1.781 1.00 15.00 H new ATOM 0 HG22 THR A 452 2.491 -12.657 -3.174 1.00 15.00 H new ATOM 0 HG23 THR A 452 3.614 -13.576 -2.144 1.00 15.00 H new ATOM 336 N LEU A 453 3.721 -8.799 -2.978 1.00 15.00 N ATOM 337 CA LEU A 453 3.216 -7.939 -4.051 1.00 15.00 C ATOM 338 C LEU A 453 1.693 -8.011 -4.084 1.00 15.00 C ATOM 339 O LEU A 453 1.091 -8.695 -4.910 1.00 15.00 O ATOM 340 CB LEU A 453 3.827 -8.269 -5.427 1.00 15.00 C ATOM 341 CG LEU A 453 5.275 -7.803 -5.646 1.00 15.00 C ATOM 342 CD1 LEU A 453 6.248 -8.557 -4.750 1.00 15.00 C ATOM 343 CD2 LEU A 453 5.666 -7.970 -7.106 1.00 15.00 C ATOM 0 H LEU A 453 4.125 -8.288 -2.193 1.00 15.00 H new ATOM 0 HA LEU A 453 3.526 -6.917 -3.832 1.00 15.00 H new ATOM 0 HB2 LEU A 453 3.787 -9.349 -5.571 1.00 15.00 H new ATOM 0 HB3 LEU A 453 3.201 -7.821 -6.198 1.00 15.00 H new ATOM 0 HG LEU A 453 5.328 -6.747 -5.380 1.00 15.00 H new ATOM 0 HD11 LEU A 453 7.262 -8.201 -4.933 1.00 15.00 H new ATOM 0 HD12 LEU A 453 5.987 -8.388 -3.705 1.00 15.00 H new ATOM 0 HD13 LEU A 453 6.193 -9.623 -4.969 1.00 15.00 H new ATOM 0 HD21 LEU A 453 6.694 -7.636 -7.248 1.00 15.00 H new ATOM 0 HD22 LEU A 453 5.583 -9.020 -7.387 1.00 15.00 H new ATOM 0 HD23 LEU A 453 5.001 -7.374 -7.731 1.00 15.00 H new ATOM 355 N GLU A 454 1.092 -7.343 -3.117 1.00 15.00 N ATOM 356 CA GLU A 454 -0.336 -7.421 -2.869 1.00 15.00 C ATOM 357 C GLU A 454 -0.894 -6.010 -2.731 1.00 15.00 C ATOM 358 O GLU A 454 -0.182 -5.112 -2.306 1.00 15.00 O ATOM 359 CB GLU A 454 -0.556 -8.225 -1.583 1.00 15.00 C ATOM 360 CG GLU A 454 -2.006 -8.434 -1.194 1.00 15.00 C ATOM 361 CD GLU A 454 -2.145 -9.180 0.115 1.00 15.00 C ATOM 362 OE1 GLU A 454 -1.917 -10.409 0.134 1.00 15.00 O1- ATOM 363 OE2 GLU A 454 -2.488 -8.547 1.132 1.00 15.00 O ATOM 0 H GLU A 454 1.587 -6.724 -2.475 1.00 15.00 H new ATOM 0 HA GLU A 454 -0.851 -7.915 -3.693 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -0.083 -9.200 -1.698 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -0.046 -7.717 -0.764 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -2.502 -7.467 -1.113 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.515 -8.988 -1.982 1.00 15.00 H new ATOM 370 N SER A 455 -2.145 -5.795 -3.096 1.00 15.00 N ATOM 371 CA SER A 455 -2.732 -4.474 -2.948 1.00 15.00 C ATOM 372 C SER A 455 -3.661 -4.437 -1.734 1.00 15.00 C ATOM 373 O SER A 455 -4.712 -5.076 -1.730 1.00 15.00 O ATOM 374 CB SER A 455 -3.469 -4.070 -4.229 1.00 15.00 C ATOM 375 OG SER A 455 -4.476 -5.011 -4.568 1.00 15.00 O ATOM 0 H SER A 455 -2.765 -6.503 -3.490 1.00 15.00 H new ATOM 0 HA SER A 455 -1.934 -3.750 -2.780 1.00 15.00 H new ATOM 0 HB2 SER A 455 -3.919 -3.086 -4.096 1.00 15.00 H new ATOM 0 HB3 SER A 455 -2.756 -3.987 -5.049 1.00 15.00 H new ATOM 0 HG SER A 455 -4.894 -5.352 -3.750 1.00 15.00 H new ATOM 381 N THR A 456 -3.260 -3.705 -0.704 1.00 15.00 N ATOM 382 CA THR A 456 -4.018 -3.637 0.536 1.00 15.00 C ATOM 383 C THR A 456 -4.611 -2.239 0.709 1.00 15.00 C ATOM 384 O THR A 456 -3.903 -1.241 0.612 1.00 15.00 O ATOM 385 CB THR A 456 -3.113 -3.978 1.739 1.00 15.00 C ATOM 386 OG1 THR A 456 -2.330 -5.146 1.446 1.00 15.00 O ATOM 387 CG2 THR A 456 -3.940 -4.222 2.993 1.00 15.00 C ATOM 0 H THR A 456 -2.407 -3.146 -0.704 1.00 15.00 H new ATOM 0 HA THR A 456 -4.828 -4.365 0.491 1.00 15.00 H new ATOM 0 HB THR A 456 -2.453 -3.129 1.919 1.00 15.00 H new ATOM 0 HG1 THR A 456 -1.757 -5.356 2.212 1.00 15.00 H new ATOM 0 HG21 THR A 456 -3.277 -4.460 3.825 1.00 15.00 H new ATOM 0 HG22 THR A 456 -4.513 -3.326 3.231 1.00 15.00 H new ATOM 0 HG23 THR A 456 -4.622 -5.055 2.823 1.00 15.00 H new ATOM 395 N TRP A 457 -5.916 -2.155 0.923 1.00 15.00 N ATOM 396 CA TRP A 457 -6.573 -0.851 0.999 1.00 15.00 C ATOM 397 C TRP A 457 -7.273 -0.634 2.338 1.00 15.00 C ATOM 398 O TRP A 457 -7.945 0.377 2.545 1.00 15.00 O ATOM 399 CB TRP A 457 -7.522 -0.684 -0.193 1.00 15.00 C ATOM 400 CG TRP A 457 -6.753 -0.610 -1.479 1.00 15.00 C ATOM 401 CD1 TRP A 457 -6.138 -1.647 -2.117 1.00 15.00 C ATOM 402 CD2 TRP A 457 -6.487 0.559 -2.265 1.00 15.00 C ATOM 403 NE1 TRP A 457 -5.479 -1.194 -3.228 1.00 15.00 N ATOM 404 CE2 TRP A 457 -5.684 0.152 -3.347 1.00 15.00 C ATOM 405 CE3 TRP A 457 -6.843 1.909 -2.161 1.00 15.00 C ATOM 406 CZ2 TRP A 457 -5.224 1.041 -4.308 1.00 15.00 C ATOM 407 CZ3 TRP A 457 -6.393 2.791 -3.126 1.00 15.00 C ATOM 408 CH2 TRP A 457 -5.588 2.354 -4.185 1.00 15.00 C ATOM 0 H TRP A 457 -6.535 -2.957 1.046 1.00 15.00 H new ATOM 0 HA TRP A 457 -5.811 -0.074 0.941 1.00 15.00 H new ATOM 0 HB2 TRP A 457 -8.219 -1.521 -0.229 1.00 15.00 H new ATOM 0 HB3 TRP A 457 -8.116 0.221 -0.067 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -6.167 -2.677 -1.792 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -4.925 -1.768 -3.864 1.00 15.00 H new ATOM 0 HE3 TRP A 457 -7.457 2.255 -1.343 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -4.600 0.708 -5.125 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -6.667 3.834 -3.062 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -5.247 3.068 -4.920 1.00 15.00 H new ATOM 419 N GLU A 458 -7.075 -1.575 3.252 1.00 15.00 N ATOM 420 CA GLU A 458 -7.510 -1.418 4.633 1.00 15.00 C ATOM 421 C GLU A 458 -6.293 -1.507 5.549 1.00 15.00 C ATOM 422 O GLU A 458 -5.494 -2.432 5.426 1.00 15.00 O ATOM 423 CB GLU A 458 -8.532 -2.496 5.008 1.00 15.00 C ATOM 424 CG GLU A 458 -9.824 -2.420 4.211 1.00 15.00 C ATOM 425 CD GLU A 458 -10.503 -1.067 4.316 1.00 15.00 C ATOM 426 OE1 GLU A 458 -10.770 -0.610 5.451 1.00 15.00 O ATOM 427 OE2 GLU A 458 -10.800 -0.460 3.267 1.00 15.00 O1- ATOM 0 H GLU A 458 -6.611 -2.463 3.059 1.00 15.00 H new ATOM 0 HA GLU A 458 -7.990 -0.446 4.748 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -8.082 -3.478 4.860 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -8.765 -2.409 6.069 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -9.612 -2.634 3.164 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -10.508 -3.193 4.562 1.00 15.00 H new ATOM 434 N LYS A 459 -6.155 -0.550 6.461 1.00 15.00 N ATOM 435 CA LYS A 459 -4.976 -0.479 7.319 1.00 15.00 C ATOM 436 C LYS A 459 -5.011 -1.525 8.428 1.00 15.00 C ATOM 437 O LYS A 459 -5.899 -1.503 9.282 1.00 15.00 O ATOM 438 CB LYS A 459 -4.836 0.911 7.941 1.00 15.00 C ATOM 439 CG LYS A 459 -4.392 1.974 6.953 1.00 15.00 C ATOM 440 CD LYS A 459 -4.095 3.301 7.638 1.00 15.00 C ATOM 441 CE LYS A 459 -3.036 3.165 8.724 1.00 15.00 C ATOM 442 NZ LYS A 459 -1.774 2.566 8.216 1.00 15.00 N1+ ATOM 0 H LYS A 459 -6.842 0.185 6.625 1.00 15.00 H new ATOM 0 HA LYS A 459 -4.115 -0.682 6.682 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -5.792 1.205 8.373 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -4.117 0.864 8.759 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -3.501 1.630 6.427 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -5.169 2.119 6.203 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -3.760 4.024 6.895 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -5.012 3.695 8.075 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -2.824 4.148 9.146 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -3.427 2.548 9.533 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -0.991 2.811 8.856 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -1.874 1.532 8.171 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -1.572 2.936 7.265 1.00 15.00 H new ATOM 456 N PRO A 460 -4.050 -2.462 8.423 1.00 15.00 N ATOM 457 CA PRO A 460 -3.875 -3.411 9.512 1.00 15.00 C ATOM 458 C PRO A 460 -2.994 -2.834 10.619 1.00 15.00 C ATOM 459 O PRO A 460 -3.502 -2.026 11.423 1.00 15.00 O ATOM 460 CB PRO A 460 -3.191 -4.590 8.824 1.00 15.00 C ATOM 461 CG PRO A 460 -2.377 -3.973 7.736 1.00 15.00 C ATOM 462 CD PRO A 460 -3.071 -2.691 7.342 1.00 15.00 C ATOM 463 OXT PRO A 460 -1.794 -3.175 10.673 1.00 15.00 O ATOM 0 HA PRO A 460 -4.811 -3.678 10.003 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -2.564 -5.146 9.521 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -3.921 -5.292 8.422 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.362 -3.773 8.079 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -2.298 -4.647 6.883 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -2.365 -1.864 7.262 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.562 -2.785 6.373 1.00 15.00 H new