USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=12 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 Set 1.1: A 449 ASN : amide:sc= -3.52! C(o=-3.5!,f=-13!) USER MOD Set 1.2: A 452 THR OG1 : rot 180:sc= 0 USER MOD Single : A 436 THR OG1 : rot 99:sc= 0.185 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+ 154:sc= 1.22 (180deg=1.07) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 447 TYR OH : rot 177:sc= -0.408 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN :FLIP amide:sc= 0.0259 F(o=-2.6!,f=0.026) USER MOD Single : A 455 SER OG : rot 180:sc= 0 USER MOD Single : A 456 THR OG1 : rot -53:sc= 1.2 USER MOD Single : A 459 LYS NZ :NH3+ -139:sc= -2.8! (180deg=-5.44!) USER MOD ----------------------------------------------------------------- ATOM 29 N TRP A 435 4.561 -2.062 5.166 1.00 15.00 N ATOM 30 CA TRP A 435 3.591 -1.687 4.157 1.00 15.00 C ATOM 31 C TRP A 435 4.060 -0.402 3.492 1.00 15.00 C ATOM 32 O TRP A 435 4.671 0.446 4.147 1.00 15.00 O ATOM 33 CB TRP A 435 2.212 -1.471 4.795 1.00 15.00 C ATOM 34 CG TRP A 435 1.727 -2.643 5.597 1.00 15.00 C ATOM 35 CD1 TRP A 435 1.362 -2.642 6.912 1.00 15.00 C ATOM 36 CD2 TRP A 435 1.570 -3.990 5.140 1.00 15.00 C ATOM 37 NE1 TRP A 435 0.980 -3.905 7.292 1.00 15.00 N ATOM 38 CE2 TRP A 435 1.098 -4.749 6.227 1.00 15.00 C ATOM 39 CE3 TRP A 435 1.777 -4.626 3.920 1.00 15.00 C ATOM 40 CZ2 TRP A 435 0.832 -6.113 6.126 1.00 15.00 C ATOM 41 CZ3 TRP A 435 1.515 -5.977 3.824 1.00 15.00 C ATOM 42 CH2 TRP A 435 1.045 -6.710 4.916 1.00 15.00 C ATOM 0 HA TRP A 435 3.504 -2.483 3.418 1.00 15.00 H new ATOM 0 HB2 TRP A 435 2.254 -0.593 5.440 1.00 15.00 H new ATOM 0 HB3 TRP A 435 1.488 -1.255 4.009 1.00 15.00 H new ATOM 0 HD1 TRP A 435 1.372 -1.776 7.558 1.00 15.00 H new ATOM 0 HE1 TRP A 435 0.659 -4.170 8.223 1.00 15.00 H new ATOM 0 HE3 TRP A 435 2.136 -4.073 3.065 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.471 -6.677 6.973 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 1.677 -6.480 2.882 1.00 15.00 H new ATOM 0 HH2 TRP A 435 0.847 -7.766 4.802 1.00 15.00 H new ATOM 53 N THR A 436 3.790 -0.257 2.207 1.00 15.00 N ATOM 54 CA THR A 436 4.128 0.968 1.500 1.00 15.00 C ATOM 55 C THR A 436 2.972 1.955 1.573 1.00 15.00 C ATOM 56 O THR A 436 1.980 1.807 0.861 1.00 15.00 O ATOM 57 CB THR A 436 4.456 0.697 0.017 1.00 15.00 C ATOM 58 OG1 THR A 436 5.577 -0.192 -0.085 1.00 15.00 O ATOM 59 CG2 THR A 436 4.748 1.994 -0.734 1.00 15.00 C ATOM 0 H THR A 436 3.339 -0.969 1.632 1.00 15.00 H new ATOM 0 HA THR A 436 5.011 1.386 1.984 1.00 15.00 H new ATOM 0 HB THR A 436 3.583 0.232 -0.440 1.00 15.00 H new ATOM 0 HG1 THR A 436 5.257 -1.104 -0.247 1.00 15.00 H new ATOM 0 HG21 THR A 436 4.975 1.768 -1.776 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.876 2.646 -0.686 1.00 15.00 H new ATOM 0 HG23 THR A 436 5.601 2.495 -0.277 1.00 15.00 H new ATOM 67 N GLU A 437 3.087 2.947 2.444 1.00 15.00 N ATOM 68 CA GLU A 437 2.081 3.988 2.518 1.00 15.00 C ATOM 69 C GLU A 437 2.470 5.106 1.567 1.00 15.00 C ATOM 70 O GLU A 437 3.388 5.878 1.843 1.00 15.00 O ATOM 71 CB GLU A 437 1.939 4.549 3.941 1.00 15.00 C ATOM 72 CG GLU A 437 2.247 3.550 5.046 1.00 15.00 C ATOM 73 CD GLU A 437 3.684 3.635 5.516 1.00 15.00 C ATOM 74 OE1 GLU A 437 4.593 3.360 4.712 1.00 15.00 O ATOM 75 OE2 GLU A 437 3.906 3.989 6.694 1.00 15.00 O1- ATOM 0 H GLU A 437 3.860 3.050 3.102 1.00 15.00 H new ATOM 0 HA GLU A 437 1.119 3.558 2.239 1.00 15.00 H new ATOM 0 HB2 GLU A 437 2.603 5.406 4.048 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.921 4.916 4.074 1.00 15.00 H new ATOM 0 HG2 GLU A 437 1.580 3.728 5.890 1.00 15.00 H new ATOM 0 HG3 GLU A 437 2.044 2.541 4.687 1.00 15.00 H new ATOM 82 N ARG A 438 1.816 5.156 0.423 1.00 15.00 N ATOM 83 CA ARG A 438 2.142 6.154 -0.574 1.00 15.00 C ATOM 84 C ARG A 438 0.861 6.757 -1.149 1.00 15.00 C ATOM 85 O ARG A 438 -0.158 6.071 -1.231 1.00 15.00 O ATOM 86 CB ARG A 438 2.976 5.521 -1.691 1.00 15.00 C ATOM 87 CG ARG A 438 3.516 6.530 -2.695 1.00 15.00 C ATOM 88 CD ARG A 438 4.480 5.881 -3.671 1.00 15.00 C ATOM 89 NE ARG A 438 5.647 5.322 -2.993 1.00 15.00 N ATOM 90 CZ ARG A 438 6.602 4.623 -3.603 1.00 15.00 C ATOM 91 NH1 ARG A 438 6.551 4.424 -4.914 1.00 15.00 N1+ ATOM 92 NH2 ARG A 438 7.617 4.142 -2.899 1.00 15.00 N ATOM 0 H ARG A 438 1.061 4.522 0.163 1.00 15.00 H new ATOM 0 HA ARG A 438 2.724 6.948 -0.106 1.00 15.00 H new ATOM 0 HB2 ARG A 438 3.812 4.980 -1.247 1.00 15.00 H new ATOM 0 HB3 ARG A 438 2.365 4.788 -2.218 1.00 15.00 H new ATOM 0 HG2 ARG A 438 2.688 6.978 -3.244 1.00 15.00 H new ATOM 0 HG3 ARG A 438 4.021 7.337 -2.165 1.00 15.00 H new ATOM 0 HD2 ARG A 438 3.966 5.091 -4.219 1.00 15.00 H new ATOM 0 HD3 ARG A 438 4.805 6.618 -4.405 1.00 15.00 H new ATOM 0 HE ARG A 438 5.736 5.477 -1.989 1.00 15.00 H new ATOM 0 HH11 ARG A 438 5.778 4.807 -5.458 1.00 15.00 H new ATOM 0 HH12 ARG A 438 7.285 3.888 -5.377 1.00 15.00 H new ATOM 0 HH21 ARG A 438 7.664 4.308 -1.894 1.00 15.00 H new ATOM 0 HH22 ARG A 438 8.351 3.606 -3.363 1.00 15.00 H new ATOM 106 N LYS A 439 0.911 8.017 -1.571 1.00 15.00 N ATOM 107 CA LYS A 439 -0.259 8.679 -2.105 1.00 15.00 C ATOM 108 C LYS A 439 -0.207 8.697 -3.628 1.00 15.00 C ATOM 109 O LYS A 439 0.742 9.201 -4.228 1.00 15.00 O ATOM 110 CB LYS A 439 -0.356 10.106 -1.550 1.00 15.00 C ATOM 111 CG LYS A 439 0.931 10.909 -1.688 1.00 15.00 C ATOM 112 CD LYS A 439 0.787 12.301 -1.097 1.00 15.00 C ATOM 113 CE LYS A 439 -0.276 13.110 -1.822 1.00 15.00 C ATOM 114 NZ LYS A 439 -0.458 14.452 -1.212 1.00 15.00 N1+ ATOM 0 H LYS A 439 1.752 8.594 -1.551 1.00 15.00 H new ATOM 0 HA LYS A 439 -1.148 8.127 -1.799 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -1.159 10.633 -2.066 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -0.632 10.058 -0.497 1.00 15.00 H new ATOM 0 HG2 LYS A 439 1.744 10.383 -1.188 1.00 15.00 H new ATOM 0 HG3 LYS A 439 1.201 10.986 -2.741 1.00 15.00 H new ATOM 0 HD2 LYS A 439 0.529 12.223 -0.041 1.00 15.00 H new ATOM 0 HD3 LYS A 439 1.743 12.822 -1.154 1.00 15.00 H new ATOM 0 HE2 LYS A 439 0.004 13.222 -2.870 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -1.222 12.569 -1.800 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -1.191 14.974 -1.734 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -0.749 14.346 -0.219 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 0.438 14.978 -1.255 1.00 15.00 H new ATOM 128 N THR A 440 -1.220 8.119 -4.244 1.00 15.00 N ATOM 129 CA THR A 440 -1.354 8.163 -5.690 1.00 15.00 C ATOM 130 C THR A 440 -2.158 9.396 -6.095 1.00 15.00 C ATOM 131 O THR A 440 -3.003 9.872 -5.334 1.00 15.00 O ATOM 132 CB THR A 440 -2.025 6.885 -6.251 1.00 15.00 C ATOM 133 OG1 THR A 440 -2.086 6.946 -7.682 1.00 15.00 O ATOM 134 CG2 THR A 440 -3.427 6.695 -5.688 1.00 15.00 C ATOM 0 H THR A 440 -1.965 7.612 -3.766 1.00 15.00 H new ATOM 0 HA THR A 440 -0.352 8.218 -6.115 1.00 15.00 H new ATOM 0 HB THR A 440 -1.417 6.033 -5.946 1.00 15.00 H new ATOM 0 HG1 THR A 440 -2.510 6.132 -8.026 1.00 15.00 H new ATOM 0 HG21 THR A 440 -3.866 5.788 -6.104 1.00 15.00 H new ATOM 0 HG22 THR A 440 -3.375 6.608 -4.603 1.00 15.00 H new ATOM 0 HG23 THR A 440 -4.045 7.553 -5.954 1.00 15.00 H new ATOM 142 N ALA A 441 -1.870 9.918 -7.288 1.00 15.00 N ATOM 143 CA ALA A 441 -2.479 11.159 -7.776 1.00 15.00 C ATOM 144 C ALA A 441 -4.002 11.059 -7.868 1.00 15.00 C ATOM 145 O ALA A 441 -4.692 12.066 -8.036 1.00 15.00 O ATOM 146 CB ALA A 441 -1.896 11.527 -9.131 1.00 15.00 C ATOM 0 H ALA A 441 -1.211 9.496 -7.942 1.00 15.00 H new ATOM 0 HA ALA A 441 -2.249 11.942 -7.053 1.00 15.00 H new ATOM 0 HB1 ALA A 441 -2.354 12.450 -9.486 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -0.819 11.669 -9.037 1.00 15.00 H new ATOM 0 HB3 ALA A 441 -2.096 10.726 -9.843 1.00 15.00 H new ATOM 152 N ASP A 442 -4.527 9.846 -7.747 1.00 15.00 N ATOM 153 CA ASP A 442 -5.970 9.634 -7.747 1.00 15.00 C ATOM 154 C ASP A 442 -6.579 10.101 -6.419 1.00 15.00 C ATOM 155 O ASP A 442 -7.799 10.144 -6.256 1.00 15.00 O ATOM 156 CB ASP A 442 -6.287 8.156 -7.989 1.00 15.00 C ATOM 157 CG ASP A 442 -7.767 7.902 -8.188 1.00 15.00 C ATOM 158 OD1 ASP A 442 -8.296 8.266 -9.259 1.00 15.00 O1- ATOM 159 OD2 ASP A 442 -8.410 7.347 -7.275 1.00 15.00 O ATOM 0 H ASP A 442 -3.976 8.994 -7.648 1.00 15.00 H new ATOM 0 HA ASP A 442 -6.409 10.222 -8.553 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -5.742 7.810 -8.867 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -5.932 7.569 -7.142 1.00 15.00 H new ATOM 164 N GLY A 443 -5.714 10.453 -5.474 1.00 15.00 N ATOM 165 CA GLY A 443 -6.168 10.959 -4.194 1.00 15.00 C ATOM 166 C GLY A 443 -6.370 9.857 -3.180 1.00 15.00 C ATOM 167 O GLY A 443 -7.281 9.919 -2.352 1.00 15.00 O ATOM 0 H GLY A 443 -4.701 10.396 -5.574 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -5.441 11.674 -3.810 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -7.105 11.500 -4.331 1.00 15.00 H new ATOM 171 N LYS A 444 -5.518 8.847 -3.238 1.00 15.00 N ATOM 172 CA LYS A 444 -5.645 7.689 -2.367 1.00 15.00 C ATOM 173 C LYS A 444 -4.295 7.304 -1.777 1.00 15.00 C ATOM 174 O LYS A 444 -3.307 7.163 -2.502 1.00 15.00 O ATOM 175 CB LYS A 444 -6.215 6.497 -3.143 1.00 15.00 C ATOM 176 CG LYS A 444 -7.630 6.097 -2.737 1.00 15.00 C ATOM 177 CD LYS A 444 -8.636 6.359 -3.848 1.00 15.00 C ATOM 178 CE LYS A 444 -8.905 7.842 -4.026 1.00 15.00 C ATOM 179 NZ LYS A 444 -9.801 8.117 -5.177 1.00 15.00 N1+ ATOM 0 H LYS A 444 -4.728 8.805 -3.882 1.00 15.00 H new ATOM 0 HA LYS A 444 -6.324 7.954 -1.557 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -6.209 6.736 -4.207 1.00 15.00 H new ATOM 0 HB3 LYS A 444 -5.555 5.641 -3.005 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -7.647 5.039 -2.475 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -7.922 6.651 -1.845 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -8.262 5.943 -4.783 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -9.570 5.845 -3.621 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -9.354 8.240 -3.116 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -7.960 8.366 -4.171 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -10.303 9.014 -5.019 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -9.237 8.185 -6.048 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -10.492 7.345 -5.271 1.00 15.00 H new ATOM 193 N THR A 445 -4.260 7.119 -0.468 1.00 15.00 N ATOM 194 CA THR A 445 -3.075 6.607 0.194 1.00 15.00 C ATOM 195 C THR A 445 -3.161 5.085 0.238 1.00 15.00 C ATOM 196 O THR A 445 -3.790 4.511 1.128 1.00 15.00 O ATOM 197 CB THR A 445 -2.931 7.170 1.625 1.00 15.00 C ATOM 198 OG1 THR A 445 -2.979 8.607 1.598 1.00 15.00 O ATOM 199 CG2 THR A 445 -1.621 6.722 2.258 1.00 15.00 C ATOM 0 H THR A 445 -5.041 7.317 0.157 1.00 15.00 H new ATOM 0 HA THR A 445 -2.196 6.923 -0.368 1.00 15.00 H new ATOM 0 HB THR A 445 -3.758 6.786 2.222 1.00 15.00 H new ATOM 0 HG1 THR A 445 -2.889 8.955 2.510 1.00 15.00 H new ATOM 0 HG21 THR A 445 -1.545 7.132 3.265 1.00 15.00 H new ATOM 0 HG22 THR A 445 -1.594 5.633 2.306 1.00 15.00 H new ATOM 0 HG23 THR A 445 -0.785 7.079 1.656 1.00 15.00 H new ATOM 207 N TYR A 446 -2.568 4.438 -0.753 1.00 15.00 N ATOM 208 CA TYR A 446 -2.706 3.001 -0.903 1.00 15.00 C ATOM 209 C TYR A 446 -1.473 2.286 -0.379 1.00 15.00 C ATOM 210 O TYR A 446 -0.349 2.771 -0.533 1.00 15.00 O ATOM 211 CB TYR A 446 -2.960 2.638 -2.368 1.00 15.00 C ATOM 212 CG TYR A 446 -1.757 2.723 -3.284 1.00 15.00 C ATOM 213 CD1 TYR A 446 -1.172 3.942 -3.605 1.00 15.00 C ATOM 214 CD2 TYR A 446 -1.222 1.571 -3.846 1.00 15.00 C ATOM 215 CE1 TYR A 446 -0.085 4.007 -4.457 1.00 15.00 C ATOM 216 CE2 TYR A 446 -0.138 1.627 -4.696 1.00 15.00 C ATOM 217 CZ TYR A 446 0.428 2.848 -5.000 1.00 15.00 C ATOM 218 OH TYR A 446 1.512 2.911 -5.850 1.00 15.00 O ATOM 0 H TYR A 446 -1.988 4.885 -1.463 1.00 15.00 H new ATOM 0 HA TYR A 446 -3.563 2.675 -0.314 1.00 15.00 H new ATOM 0 HB2 TYR A 446 -3.353 1.622 -2.408 1.00 15.00 H new ATOM 0 HB3 TYR A 446 -3.737 3.296 -2.757 1.00 15.00 H new ATOM 0 HD1 TYR A 446 -1.572 4.852 -3.183 1.00 15.00 H new ATOM 0 HD2 TYR A 446 -1.663 0.613 -3.613 1.00 15.00 H new ATOM 0 HE1 TYR A 446 0.360 4.961 -4.696 1.00 15.00 H new ATOM 0 HE2 TYR A 446 0.266 0.720 -5.122 1.00 15.00 H new ATOM 0 HH TYR A 446 1.750 2.007 -6.144 1.00 15.00 H new ATOM 228 N TYR A 447 -1.686 1.126 0.220 1.00 15.00 N ATOM 229 CA TYR A 447 -0.604 0.366 0.803 1.00 15.00 C ATOM 230 C TYR A 447 -0.249 -0.810 -0.099 1.00 15.00 C ATOM 231 O TYR A 447 -0.942 -1.826 -0.118 1.00 15.00 O ATOM 232 CB TYR A 447 -0.981 -0.109 2.215 1.00 15.00 C ATOM 233 CG TYR A 447 -1.525 1.017 3.078 1.00 15.00 C ATOM 234 CD1 TYR A 447 -2.857 1.405 2.991 1.00 15.00 C ATOM 235 CD2 TYR A 447 -0.699 1.714 3.949 1.00 15.00 C ATOM 236 CE1 TYR A 447 -3.347 2.451 3.749 1.00 15.00 C ATOM 237 CE2 TYR A 447 -1.182 2.762 4.706 1.00 15.00 C ATOM 238 CZ TYR A 447 -2.502 3.128 4.603 1.00 15.00 C ATOM 239 OH TYR A 447 -2.977 4.181 5.351 1.00 15.00 O ATOM 0 H TYR A 447 -2.605 0.692 0.313 1.00 15.00 H new ATOM 0 HA TYR A 447 0.274 1.006 0.891 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -1.727 -0.900 2.142 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.104 -0.541 2.697 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -3.520 0.880 2.319 1.00 15.00 H new ATOM 0 HD2 TYR A 447 0.340 1.431 4.036 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -4.386 2.737 3.673 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -0.524 3.293 5.378 1.00 15.00 H new ATOM 0 HH TYR A 447 -2.265 4.515 5.935 1.00 15.00 H new ATOM 249 N TYR A 448 0.802 -0.644 -0.886 1.00 15.00 N ATOM 250 CA TYR A 448 1.280 -1.713 -1.744 1.00 15.00 C ATOM 251 C TYR A 448 2.308 -2.567 -0.999 1.00 15.00 C ATOM 252 O TYR A 448 3.337 -2.072 -0.536 1.00 15.00 O ATOM 253 CB TYR A 448 1.907 -1.124 -3.012 1.00 15.00 C ATOM 254 CG TYR A 448 2.450 -2.160 -3.972 1.00 15.00 C ATOM 255 CD1 TYR A 448 1.603 -2.864 -4.818 1.00 15.00 C ATOM 256 CD2 TYR A 448 3.813 -2.426 -4.037 1.00 15.00 C ATOM 257 CE1 TYR A 448 2.099 -3.806 -5.701 1.00 15.00 C ATOM 258 CE2 TYR A 448 4.315 -3.366 -4.917 1.00 15.00 C ATOM 259 CZ TYR A 448 3.454 -4.053 -5.747 1.00 15.00 C ATOM 260 OH TYR A 448 3.950 -4.986 -6.629 1.00 15.00 O ATOM 0 H TYR A 448 1.339 0.221 -0.947 1.00 15.00 H new ATOM 0 HA TYR A 448 0.437 -2.344 -2.025 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.159 -0.523 -3.529 1.00 15.00 H new ATOM 0 HB3 TYR A 448 2.715 -0.451 -2.726 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.541 -2.673 -4.786 1.00 15.00 H new ATOM 0 HD2 TYR A 448 4.490 -1.889 -3.389 1.00 15.00 H new ATOM 0 HE1 TYR A 448 1.427 -4.346 -6.352 1.00 15.00 H new ATOM 0 HE2 TYR A 448 5.376 -3.562 -4.955 1.00 15.00 H new ATOM 0 HH TYR A 448 4.924 -5.039 -6.536 1.00 15.00 H new ATOM 270 N ASN A 449 2.008 -3.852 -0.883 1.00 15.00 N ATOM 271 CA ASN A 449 2.859 -4.788 -0.170 1.00 15.00 C ATOM 272 C ASN A 449 3.881 -5.409 -1.107 1.00 15.00 C ATOM 273 O ASN A 449 3.535 -5.924 -2.169 1.00 15.00 O ATOM 274 CB ASN A 449 2.004 -5.884 0.469 1.00 15.00 C ATOM 275 CG ASN A 449 2.833 -6.915 1.211 1.00 15.00 C ATOM 276 OD1 ASN A 449 3.962 -6.646 1.618 1.00 15.00 O ATOM 277 ND2 ASN A 449 2.264 -8.091 1.419 1.00 15.00 N ATOM 0 H ASN A 449 1.168 -4.273 -1.281 1.00 15.00 H new ATOM 0 HA ASN A 449 3.393 -4.245 0.610 1.00 15.00 H new ATOM 0 HB2 ASN A 449 1.294 -5.429 1.160 1.00 15.00 H new ATOM 0 HB3 ASN A 449 1.421 -6.382 -0.305 1.00 15.00 H new ATOM 0 HD21 ASN A 449 2.764 -8.815 1.934 1.00 15.00 H new ATOM 0 HD22 ASN A 449 1.325 -8.273 1.064 1.00 15.00 H new ATOM 284 N ASN A 450 5.136 -5.385 -0.688 1.00 15.00 N ATOM 285 CA ASN A 450 6.224 -5.911 -1.502 1.00 15.00 C ATOM 286 C ASN A 450 6.555 -7.345 -1.106 1.00 15.00 C ATOM 287 O ASN A 450 7.367 -8.002 -1.749 1.00 15.00 O ATOM 288 CB ASN A 450 7.475 -5.019 -1.395 1.00 15.00 C ATOM 289 CG ASN A 450 8.234 -5.132 -0.070 1.00 15.00 C ATOM 290 OD1 ASN A 450 7.537 -5.400 1.028 1.00 15.00 O flip ATOM 291 ND2 ASN A 450 9.453 -4.965 -0.038 1.00 15.00 N flip ATOM 0 H ASN A 450 5.429 -5.006 0.213 1.00 15.00 H new ATOM 0 HA ASN A 450 5.893 -5.910 -2.541 1.00 15.00 H new ATOM 0 HB2 ASN A 450 8.154 -5.271 -2.209 1.00 15.00 H new ATOM 0 HB3 ASN A 450 7.177 -3.981 -1.539 1.00 15.00 H new ATOM 0 HD21 ASN A 450 9.962 -4.760 -0.898 1.00 15.00 H new ATOM 0 HD22 ASN A 450 9.954 -5.031 0.848 1.00 15.00 H new ATOM 298 N ARG A 451 5.909 -7.827 -0.048 1.00 15.00 N ATOM 299 CA ARG A 451 6.158 -9.181 0.445 1.00 15.00 C ATOM 300 C ARG A 451 5.550 -10.222 -0.492 1.00 15.00 C ATOM 301 O ARG A 451 6.264 -11.009 -1.110 1.00 15.00 O ATOM 302 CB ARG A 451 5.610 -9.358 1.868 1.00 15.00 C ATOM 303 CG ARG A 451 6.274 -8.453 2.891 1.00 15.00 C ATOM 304 CD ARG A 451 5.889 -8.830 4.310 1.00 15.00 C ATOM 305 NE ARG A 451 6.783 -8.223 5.295 1.00 15.00 N ATOM 306 CZ ARG A 451 6.448 -7.961 6.556 1.00 15.00 C ATOM 307 NH1 ARG A 451 5.230 -8.244 7.003 1.00 15.00 N1+ ATOM 308 NH2 ARG A 451 7.348 -7.433 7.376 1.00 15.00 N ATOM 0 H ARG A 451 5.212 -7.304 0.483 1.00 15.00 H new ATOM 0 HA ARG A 451 7.237 -9.331 0.473 1.00 15.00 H new ATOM 0 HB2 ARG A 451 4.538 -9.162 1.863 1.00 15.00 H new ATOM 0 HB3 ARG A 451 5.742 -10.396 2.173 1.00 15.00 H new ATOM 0 HG2 ARG A 451 7.357 -8.512 2.780 1.00 15.00 H new ATOM 0 HG3 ARG A 451 5.990 -7.418 2.700 1.00 15.00 H new ATOM 0 HD2 ARG A 451 4.865 -8.513 4.505 1.00 15.00 H new ATOM 0 HD3 ARG A 451 5.913 -9.914 4.417 1.00 15.00 H new ATOM 0 HE ARG A 451 7.728 -7.984 4.995 1.00 15.00 H new ATOM 0 HH11 ARG A 451 4.543 -8.666 6.378 1.00 15.00 H new ATOM 0 HH12 ARG A 451 4.982 -8.040 7.971 1.00 15.00 H new ATOM 0 HH21 ARG A 451 8.289 -7.231 7.038 1.00 15.00 H new ATOM 0 HH22 ARG A 451 7.099 -7.229 8.344 1.00 15.00 H new ATOM 322 N THR A 452 4.228 -10.214 -0.608 1.00 15.00 N ATOM 323 CA THR A 452 3.529 -11.169 -1.455 1.00 15.00 C ATOM 324 C THR A 452 3.017 -10.494 -2.720 1.00 15.00 C ATOM 325 O THR A 452 2.415 -11.136 -3.582 1.00 15.00 O ATOM 326 CB THR A 452 2.346 -11.814 -0.708 1.00 15.00 C ATOM 327 OG1 THR A 452 1.521 -10.799 -0.115 1.00 15.00 O ATOM 328 CG2 THR A 452 2.841 -12.763 0.368 1.00 15.00 C ATOM 0 H THR A 452 3.618 -9.555 -0.125 1.00 15.00 H new ATOM 0 HA THR A 452 4.242 -11.948 -1.725 1.00 15.00 H new ATOM 0 HB THR A 452 1.757 -12.381 -1.430 1.00 15.00 H new ATOM 0 HG1 THR A 452 0.772 -11.220 0.356 1.00 15.00 H new ATOM 0 HG21 THR A 452 1.988 -13.207 0.882 1.00 15.00 H new ATOM 0 HG22 THR A 452 3.439 -13.551 -0.089 1.00 15.00 H new ATOM 0 HG23 THR A 452 3.451 -12.214 1.085 1.00 15.00 H new ATOM 336 N LEU A 453 3.288 -9.192 -2.819 1.00 15.00 N ATOM 337 CA LEU A 453 2.740 -8.348 -3.877 1.00 15.00 C ATOM 338 C LEU A 453 1.221 -8.282 -3.757 1.00 15.00 C ATOM 339 O LEU A 453 0.485 -8.939 -4.498 1.00 15.00 O ATOM 340 CB LEU A 453 3.165 -8.811 -5.284 1.00 15.00 C ATOM 341 CG LEU A 453 4.616 -8.493 -5.685 1.00 15.00 C ATOM 342 CD1 LEU A 453 5.611 -9.289 -4.851 1.00 15.00 C ATOM 343 CD2 LEU A 453 4.827 -8.765 -7.167 1.00 15.00 C ATOM 0 H LEU A 453 3.894 -8.694 -2.167 1.00 15.00 H new ATOM 0 HA LEU A 453 3.153 -7.348 -3.746 1.00 15.00 H new ATOM 0 HB2 LEU A 453 3.018 -9.889 -5.351 1.00 15.00 H new ATOM 0 HB3 LEU A 453 2.498 -8.352 -6.014 1.00 15.00 H new ATOM 0 HG LEU A 453 4.792 -7.435 -5.492 1.00 15.00 H new ATOM 0 HD11 LEU A 453 6.626 -9.040 -5.160 1.00 15.00 H new ATOM 0 HD12 LEU A 453 5.482 -9.042 -3.797 1.00 15.00 H new ATOM 0 HD13 LEU A 453 5.438 -10.355 -4.998 1.00 15.00 H new ATOM 0 HD21 LEU A 453 5.858 -8.535 -7.436 1.00 15.00 H new ATOM 0 HD22 LEU A 453 4.622 -9.815 -7.377 1.00 15.00 H new ATOM 0 HD23 LEU A 453 4.152 -8.140 -7.751 1.00 15.00 H new ATOM 355 N GLU A 454 0.765 -7.521 -2.775 1.00 15.00 N ATOM 356 CA GLU A 454 -0.652 -7.398 -2.478 1.00 15.00 C ATOM 357 C GLU A 454 -1.017 -5.926 -2.403 1.00 15.00 C ATOM 358 O GLU A 454 -0.277 -5.137 -1.823 1.00 15.00 O ATOM 359 CB GLU A 454 -0.967 -8.064 -1.136 1.00 15.00 C ATOM 360 CG GLU A 454 -2.452 -8.286 -0.910 1.00 15.00 C ATOM 361 CD GLU A 454 -2.849 -8.243 0.550 1.00 15.00 C ATOM 362 OE1 GLU A 454 -2.518 -9.190 1.294 1.00 15.00 O ATOM 363 OE2 GLU A 454 -3.521 -7.267 0.955 1.00 15.00 O1- ATOM 0 H GLU A 454 1.367 -6.972 -2.162 1.00 15.00 H new ATOM 0 HA GLU A 454 -1.228 -7.888 -3.263 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -0.451 -9.023 -1.084 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -0.572 -7.446 -0.330 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -3.013 -7.526 -1.454 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.736 -9.252 -1.328 1.00 15.00 H new ATOM 370 N SER A 455 -2.144 -5.550 -2.970 1.00 15.00 N ATOM 371 CA SER A 455 -2.594 -4.176 -2.876 1.00 15.00 C ATOM 372 C SER A 455 -3.603 -4.028 -1.743 1.00 15.00 C ATOM 373 O SER A 455 -4.762 -4.423 -1.870 1.00 15.00 O ATOM 374 CB SER A 455 -3.196 -3.709 -4.199 1.00 15.00 C ATOM 375 OG SER A 455 -2.268 -3.840 -5.263 1.00 15.00 O ATOM 0 H SER A 455 -2.761 -6.169 -3.496 1.00 15.00 H new ATOM 0 HA SER A 455 -1.732 -3.545 -2.658 1.00 15.00 H new ATOM 0 HB2 SER A 455 -4.090 -4.292 -4.420 1.00 15.00 H new ATOM 0 HB3 SER A 455 -3.508 -2.668 -4.112 1.00 15.00 H new ATOM 0 HG SER A 455 -2.682 -3.535 -6.097 1.00 15.00 H new ATOM 381 N THR A 456 -3.143 -3.497 -0.626 1.00 15.00 N ATOM 382 CA THR A 456 -3.984 -3.316 0.543 1.00 15.00 C ATOM 383 C THR A 456 -4.484 -1.872 0.608 1.00 15.00 C ATOM 384 O THR A 456 -3.703 -0.942 0.795 1.00 15.00 O ATOM 385 CB THR A 456 -3.198 -3.658 1.824 1.00 15.00 C ATOM 386 OG1 THR A 456 -2.444 -4.868 1.631 1.00 15.00 O ATOM 387 CG2 THR A 456 -4.134 -3.825 3.008 1.00 15.00 C ATOM 0 H THR A 456 -2.181 -3.180 -0.503 1.00 15.00 H new ATOM 0 HA THR A 456 -4.840 -3.987 0.466 1.00 15.00 H new ATOM 0 HB THR A 456 -2.517 -2.833 2.034 1.00 15.00 H new ATOM 0 HG1 THR A 456 -3.041 -5.579 1.317 1.00 15.00 H new ATOM 0 HG21 THR A 456 -3.554 -4.066 3.899 1.00 15.00 H new ATOM 0 HG22 THR A 456 -4.683 -2.897 3.172 1.00 15.00 H new ATOM 0 HG23 THR A 456 -4.838 -4.632 2.804 1.00 15.00 H new ATOM 395 N TRP A 457 -5.785 -1.679 0.430 1.00 15.00 N ATOM 396 CA TRP A 457 -6.337 -0.332 0.352 1.00 15.00 C ATOM 397 C TRP A 457 -7.127 0.020 1.609 1.00 15.00 C ATOM 398 O TRP A 457 -7.597 1.147 1.770 1.00 15.00 O ATOM 399 CB TRP A 457 -7.177 -0.188 -0.924 1.00 15.00 C ATOM 400 CG TRP A 457 -6.317 -0.259 -2.151 1.00 15.00 C ATOM 401 CD1 TRP A 457 -5.651 -1.356 -2.614 1.00 15.00 C ATOM 402 CD2 TRP A 457 -6.010 0.807 -3.057 1.00 15.00 C ATOM 403 NE1 TRP A 457 -4.922 -1.031 -3.728 1.00 15.00 N ATOM 404 CE2 TRP A 457 -5.126 0.286 -4.023 1.00 15.00 C ATOM 405 CE3 TRP A 457 -6.383 2.152 -3.145 1.00 15.00 C ATOM 406 CZ2 TRP A 457 -4.608 1.057 -5.055 1.00 15.00 C ATOM 407 CZ3 TRP A 457 -5.873 2.917 -4.180 1.00 15.00 C ATOM 408 CH2 TRP A 457 -4.989 2.369 -5.119 1.00 15.00 C ATOM 0 H TRP A 457 -6.471 -2.428 0.338 1.00 15.00 H new ATOM 0 HA TRP A 457 -5.517 0.384 0.297 1.00 15.00 H new ATOM 0 HB2 TRP A 457 -7.929 -0.976 -0.958 1.00 15.00 H new ATOM 0 HB3 TRP A 457 -7.711 0.762 -0.906 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -5.692 -2.338 -2.167 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -4.324 -1.670 -4.252 1.00 15.00 H new ATOM 0 HE3 TRP A 457 -7.056 2.585 -2.420 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.929 0.636 -5.781 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -6.162 3.954 -4.265 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -4.601 2.995 -5.909 1.00 15.00 H new ATOM 419 N GLU A 458 -7.245 -0.950 2.502 1.00 15.00 N ATOM 420 CA GLU A 458 -7.805 -0.720 3.823 1.00 15.00 C ATOM 421 C GLU A 458 -6.747 -1.078 4.863 1.00 15.00 C ATOM 422 O GLU A 458 -6.147 -2.147 4.787 1.00 15.00 O ATOM 423 CB GLU A 458 -9.073 -1.555 4.021 1.00 15.00 C ATOM 424 CG GLU A 458 -9.875 -1.157 5.250 1.00 15.00 C ATOM 425 CD GLU A 458 -10.297 0.300 5.217 1.00 15.00 C ATOM 426 OE1 GLU A 458 -9.497 1.168 5.628 1.00 15.00 O1- ATOM 427 OE2 GLU A 458 -11.427 0.589 4.777 1.00 15.00 O ATOM 0 H GLU A 458 -6.957 -1.914 2.332 1.00 15.00 H new ATOM 0 HA GLU A 458 -8.085 0.328 3.933 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -9.704 -1.458 3.138 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -8.797 -2.606 4.102 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -10.761 -1.788 5.322 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -9.279 -1.340 6.144 1.00 15.00 H new ATOM 434 N LYS A 459 -6.524 -0.189 5.824 1.00 15.00 N ATOM 435 CA LYS A 459 -5.404 -0.333 6.754 1.00 15.00 C ATOM 436 C LYS A 459 -5.489 -1.577 7.631 1.00 15.00 C ATOM 437 O LYS A 459 -6.494 -1.804 8.307 1.00 15.00 O ATOM 438 CB LYS A 459 -5.274 0.884 7.662 1.00 15.00 C ATOM 439 CG LYS A 459 -4.431 1.983 7.058 1.00 15.00 C ATOM 440 CD LYS A 459 -3.703 2.808 8.113 1.00 15.00 C ATOM 441 CE LYS A 459 -2.633 2.004 8.854 1.00 15.00 C ATOM 442 NZ LYS A 459 -3.199 1.035 9.837 1.00 15.00 N1+ ATOM 0 H LYS A 459 -7.100 0.638 5.982 1.00 15.00 H new ATOM 0 HA LYS A 459 -4.526 -0.430 6.115 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -6.268 1.275 7.881 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -4.835 0.577 8.611 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -3.701 1.544 6.378 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -5.067 2.639 6.464 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -3.238 3.671 7.637 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -4.427 3.192 8.832 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -2.027 1.462 8.128 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -1.967 2.692 9.375 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -2.624 1.044 10.704 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -4.177 1.305 10.067 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -3.191 0.079 9.427 1.00 15.00 H new ATOM 456 N PRO A 460 -4.419 -2.391 7.630 1.00 15.00 N ATOM 457 CA PRO A 460 -4.217 -3.426 8.643 1.00 15.00 C ATOM 458 C PRO A 460 -4.246 -2.833 10.048 1.00 15.00 C ATOM 459 O PRO A 460 -3.575 -1.798 10.271 1.00 15.00 O ATOM 460 CB PRO A 460 -2.823 -3.977 8.334 1.00 15.00 C ATOM 461 CG PRO A 460 -2.589 -3.661 6.902 1.00 15.00 C ATOM 462 CD PRO A 460 -3.346 -2.396 6.616 1.00 15.00 C ATOM 463 OXT PRO A 460 -4.927 -3.403 10.925 1.00 15.00 O ATOM 0 HA PRO A 460 -4.996 -4.188 8.616 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -2.067 -3.514 8.968 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -2.775 -5.051 8.513 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.525 -3.530 6.702 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -2.936 -4.474 6.264 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -2.706 -1.518 6.706 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.752 -2.393 5.604 1.00 15.00 H new