USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=11 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+ 163:sc= -0.655 (180deg=-0.958) USER MOD Set 1.2: A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 436 THR OG1 : rot 86:sc= 0.701 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 440 THR OG1 : rot 17:sc= -2.34 USER MOD Single : A 444 LYS NZ :NH3+ 143:sc= 1.11 (180deg=0.599) USER MOD Single : A 447 TYR OH : rot -116:sc= 0.609 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 449 ASN : amide:sc= -3.95! C(o=-3.9!,f=-7!) USER MOD Single : A 450 ASN : amide:sc= -0.509 K(o=-0.51,f=-3.4!) USER MOD Single : A 452 THR OG1 : rot 138:sc= -1.81! USER MOD Single : A 455 SER OG : rot 180:sc= 0 USER MOD Single : A 456 THR OG1 : rot -120:sc= -1.69! USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -2.078 5.102 -0.704 1.00 15.00 N ATOM 54 CA TRP A 435 -1.987 3.667 -0.522 1.00 15.00 C ATOM 55 C TRP A 435 -2.106 3.345 0.963 1.00 15.00 C ATOM 56 O TRP A 435 -1.554 4.062 1.800 1.00 15.00 O ATOM 57 CB TRP A 435 -0.646 3.180 -1.101 1.00 15.00 C ATOM 58 CG TRP A 435 -0.303 3.858 -2.407 1.00 15.00 C ATOM 59 CD1 TRP A 435 0.312 5.071 -2.563 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.587 3.389 -3.736 1.00 15.00 C ATOM 61 NE1 TRP A 435 0.415 5.385 -3.892 1.00 15.00 N ATOM 62 CE2 TRP A 435 -0.126 4.374 -4.633 1.00 15.00 C ATOM 63 CE3 TRP A 435 -1.186 2.237 -4.257 1.00 15.00 C ATOM 64 CZ2 TRP A 435 -0.254 4.244 -6.013 1.00 15.00 C ATOM 65 CZ3 TRP A 435 -1.318 2.116 -5.630 1.00 15.00 C ATOM 66 CH2 TRP A 435 -0.854 3.115 -6.492 1.00 15.00 C ATOM 0 HA TRP A 435 -2.795 3.155 -1.045 1.00 15.00 H new ATOM 0 HB2 TRP A 435 0.148 3.367 -0.378 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -0.690 2.102 -1.255 1.00 15.00 H new ATOM 0 HD1 TRP A 435 0.666 5.692 -1.753 1.00 15.00 H new ATOM 0 HE1 TRP A 435 0.830 6.238 -4.268 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.539 1.456 -3.600 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.109 5.010 -6.682 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -1.787 1.235 -6.042 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.973 2.991 -7.558 1.00 15.00 H new ATOM 77 N THR A 436 -2.802 2.264 1.291 1.00 15.00 N ATOM 78 CA THR A 436 -3.093 1.943 2.669 1.00 15.00 C ATOM 79 C THR A 436 -1.987 1.086 3.247 1.00 15.00 C ATOM 80 O THR A 436 -1.583 0.093 2.621 1.00 15.00 O ATOM 81 CB THR A 436 -4.440 1.193 2.772 1.00 15.00 C ATOM 82 OG1 THR A 436 -5.506 2.063 2.376 1.00 15.00 O ATOM 83 CG2 THR A 436 -4.703 0.667 4.179 1.00 15.00 C ATOM 0 H THR A 436 -3.173 1.597 0.614 1.00 15.00 H new ATOM 0 HA THR A 436 -3.161 2.872 3.235 1.00 15.00 H new ATOM 0 HB THR A 436 -4.388 0.332 2.105 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.618 2.021 1.403 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.661 0.148 4.200 1.00 15.00 H new ATOM 0 HG22 THR A 436 -3.909 -0.024 4.463 1.00 15.00 H new ATOM 0 HG23 THR A 436 -4.727 1.501 4.881 1.00 15.00 H new ATOM 91 N GLU A 437 -1.577 1.448 4.470 1.00 15.00 N ATOM 92 CA GLU A 437 -0.467 0.814 5.172 1.00 15.00 C ATOM 93 C GLU A 437 -1.017 -0.343 5.964 1.00 15.00 C ATOM 94 O GLU A 437 -1.719 -0.167 6.961 1.00 15.00 O ATOM 95 CB GLU A 437 0.200 1.801 6.138 1.00 15.00 C ATOM 96 CG GLU A 437 1.344 2.613 5.553 1.00 15.00 C ATOM 97 CD GLU A 437 2.653 1.850 5.574 1.00 15.00 C ATOM 98 OE1 GLU A 437 3.200 1.640 6.680 1.00 15.00 O ATOM 99 OE2 GLU A 437 3.151 1.464 4.502 1.00 15.00 O1- ATOM 0 H GLU A 437 -2.016 2.200 5.001 1.00 15.00 H new ATOM 0 HA GLU A 437 0.276 0.481 4.447 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -0.559 2.489 6.509 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.574 1.245 6.998 1.00 15.00 H new ATOM 0 HG2 GLU A 437 1.103 2.891 4.527 1.00 15.00 H new ATOM 0 HG3 GLU A 437 1.456 3.539 6.116 1.00 15.00 H new ATOM 106 N TYR A 438 -0.716 -1.521 5.494 1.00 15.00 N ATOM 107 CA TYR A 438 -1.440 -2.688 5.902 1.00 15.00 C ATOM 108 C TYR A 438 -0.432 -3.784 6.222 1.00 15.00 C ATOM 109 O TYR A 438 0.015 -4.516 5.336 1.00 15.00 O ATOM 110 CB TYR A 438 -2.342 -3.028 4.722 1.00 15.00 C ATOM 111 CG TYR A 438 -3.659 -3.685 5.016 1.00 15.00 C ATOM 112 CD1 TYR A 438 -3.865 -4.535 6.092 1.00 15.00 C ATOM 113 CD2 TYR A 438 -4.714 -3.436 4.160 1.00 15.00 C ATOM 114 CE1 TYR A 438 -5.106 -5.117 6.297 1.00 15.00 C ATOM 115 CE2 TYR A 438 -5.942 -4.005 4.346 1.00 15.00 C ATOM 116 CZ TYR A 438 -6.143 -4.851 5.420 1.00 15.00 C ATOM 117 OH TYR A 438 -7.373 -5.436 5.611 1.00 15.00 O ATOM 0 H TYR A 438 0.032 -1.697 4.823 1.00 15.00 H new ATOM 0 HA TYR A 438 -2.047 -2.553 6.797 1.00 15.00 H new ATOM 0 HB2 TYR A 438 -2.542 -2.106 4.176 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -1.784 -3.681 4.051 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -3.054 -4.745 6.774 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -4.564 -2.773 3.321 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -5.263 -5.776 7.138 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -6.749 -3.795 3.659 1.00 15.00 H new ATOM 0 HH TYR A 438 -7.988 -5.142 4.907 1.00 15.00 H new ATOM 127 N LYS A 439 -0.011 -3.825 7.479 1.00 15.00 N ATOM 128 CA LYS A 439 1.119 -4.648 7.882 1.00 15.00 C ATOM 129 C LYS A 439 0.825 -5.407 9.183 1.00 15.00 C ATOM 130 O LYS A 439 0.472 -4.790 10.192 1.00 15.00 O ATOM 131 CB LYS A 439 2.348 -3.758 8.086 1.00 15.00 C ATOM 132 CG LYS A 439 2.909 -3.179 6.798 1.00 15.00 C ATOM 133 CD LYS A 439 3.933 -2.094 7.079 1.00 15.00 C ATOM 134 CE LYS A 439 4.619 -1.632 5.804 1.00 15.00 C ATOM 135 NZ LYS A 439 5.512 -2.680 5.248 1.00 15.00 N1+ ATOM 0 H LYS A 439 -0.438 -3.295 8.239 1.00 15.00 H new ATOM 0 HA LYS A 439 1.304 -5.378 7.094 1.00 15.00 H new ATOM 0 HB2 LYS A 439 2.085 -2.940 8.756 1.00 15.00 H new ATOM 0 HB3 LYS A 439 3.126 -4.338 8.581 1.00 15.00 H new ATOM 0 HG2 LYS A 439 3.370 -3.973 6.211 1.00 15.00 H new ATOM 0 HG3 LYS A 439 2.097 -2.769 6.198 1.00 15.00 H new ATOM 0 HD2 LYS A 439 3.444 -1.246 7.558 1.00 15.00 H new ATOM 0 HD3 LYS A 439 4.679 -2.469 7.780 1.00 15.00 H new ATOM 0 HE2 LYS A 439 3.866 -1.365 5.062 1.00 15.00 H new ATOM 0 HE3 LYS A 439 5.198 -0.732 6.009 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 5.733 -2.457 4.257 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 6.393 -2.714 5.800 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 5.036 -3.603 5.297 1.00 15.00 H new ATOM 149 N THR A 440 0.986 -6.732 9.180 1.00 15.00 N ATOM 150 CA THR A 440 0.777 -7.531 10.376 1.00 15.00 C ATOM 151 C THR A 440 1.853 -8.611 10.471 1.00 15.00 C ATOM 152 O THR A 440 2.377 -9.055 9.445 1.00 15.00 O ATOM 153 CB THR A 440 -0.616 -8.200 10.397 1.00 15.00 C ATOM 154 OG1 THR A 440 -0.789 -9.021 9.238 1.00 15.00 O ATOM 155 CG2 THR A 440 -1.733 -7.167 10.459 1.00 15.00 C ATOM 0 H THR A 440 1.261 -7.270 8.358 1.00 15.00 H new ATOM 0 HA THR A 440 0.838 -6.856 11.230 1.00 15.00 H new ATOM 0 HB THR A 440 -0.670 -8.816 11.295 1.00 15.00 H new ATOM 0 HG1 THR A 440 0.084 -9.197 8.829 1.00 15.00 H new ATOM 0 HG21 THR A 440 -2.698 -7.674 10.472 1.00 15.00 H new ATOM 0 HG22 THR A 440 -1.625 -6.569 11.364 1.00 15.00 H new ATOM 0 HG23 THR A 440 -1.677 -6.517 9.585 1.00 15.00 H new ATOM 163 N ALA A 441 2.197 -9.013 11.697 1.00 15.00 N ATOM 164 CA ALA A 441 3.167 -10.093 11.927 1.00 15.00 C ATOM 165 C ALA A 441 2.670 -11.419 11.333 1.00 15.00 C ATOM 166 O ALA A 441 3.369 -12.434 11.357 1.00 15.00 O ATOM 167 CB ALA A 441 3.445 -10.246 13.420 1.00 15.00 C ATOM 0 H ALA A 441 1.817 -8.606 12.552 1.00 15.00 H new ATOM 0 HA ALA A 441 4.096 -9.828 11.423 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.165 -11.049 13.576 1.00 15.00 H new ATOM 0 HB2 ALA A 441 3.851 -9.314 13.812 1.00 15.00 H new ATOM 0 HB3 ALA A 441 2.517 -10.484 13.940 1.00 15.00 H new ATOM 173 N ASP A 442 1.455 -11.387 10.799 1.00 15.00 N ATOM 174 CA ASP A 442 0.874 -12.509 10.070 1.00 15.00 C ATOM 175 C ASP A 442 1.572 -12.690 8.714 1.00 15.00 C ATOM 176 O ASP A 442 1.325 -13.651 7.986 1.00 15.00 O ATOM 177 CB ASP A 442 -0.628 -12.249 9.886 1.00 15.00 C ATOM 178 CG ASP A 442 -1.326 -13.259 8.999 1.00 15.00 C ATOM 179 OD1 ASP A 442 -1.266 -14.469 9.301 1.00 15.00 O ATOM 180 OD2 ASP A 442 -1.979 -12.837 8.018 1.00 15.00 O1- ATOM 0 H ASP A 442 0.840 -10.576 10.860 1.00 15.00 H new ATOM 0 HA ASP A 442 1.015 -13.431 10.635 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -1.108 -12.248 10.865 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -0.764 -11.254 9.463 1.00 15.00 H new ATOM 185 N GLY A 443 2.459 -11.763 8.391 1.00 15.00 N ATOM 186 CA GLY A 443 3.152 -11.807 7.122 1.00 15.00 C ATOM 187 C GLY A 443 2.387 -11.047 6.068 1.00 15.00 C ATOM 188 O GLY A 443 2.034 -11.591 5.023 1.00 15.00 O ATOM 0 H GLY A 443 2.712 -10.976 8.989 1.00 15.00 H new ATOM 0 HA2 GLY A 443 4.149 -11.381 7.232 1.00 15.00 H new ATOM 0 HA3 GLY A 443 3.281 -12.843 6.808 1.00 15.00 H new ATOM 192 N LYS A 444 2.119 -9.781 6.354 1.00 15.00 N ATOM 193 CA LYS A 444 1.264 -8.976 5.501 1.00 15.00 C ATOM 194 C LYS A 444 1.894 -7.611 5.242 1.00 15.00 C ATOM 195 O LYS A 444 2.105 -6.831 6.168 1.00 15.00 O ATOM 196 CB LYS A 444 -0.102 -8.814 6.178 1.00 15.00 C ATOM 197 CG LYS A 444 -1.275 -8.655 5.223 1.00 15.00 C ATOM 198 CD LYS A 444 -2.597 -8.563 5.975 1.00 15.00 C ATOM 199 CE LYS A 444 -2.810 -9.751 6.905 1.00 15.00 C ATOM 200 NZ LYS A 444 -3.023 -11.028 6.167 1.00 15.00 N1+ ATOM 0 H LYS A 444 2.483 -9.291 7.171 1.00 15.00 H new ATOM 0 HA LYS A 444 1.140 -9.475 4.540 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -0.283 -9.683 6.811 1.00 15.00 H new ATOM 0 HB3 LYS A 444 -0.065 -7.944 6.834 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -1.135 -7.758 4.619 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -1.304 -9.501 4.536 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -2.621 -7.640 6.555 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -3.418 -8.511 5.260 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -1.945 -9.854 7.560 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -3.672 -9.557 7.544 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -2.563 -11.807 6.681 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -4.042 -11.219 6.090 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -2.612 -10.951 5.215 1.00 15.00 H new ATOM 214 N THR A 445 2.237 -7.355 3.989 1.00 15.00 N ATOM 215 CA THR A 445 2.685 -6.036 3.560 1.00 15.00 C ATOM 216 C THR A 445 1.863 -5.595 2.361 1.00 15.00 C ATOM 217 O THR A 445 2.190 -5.895 1.215 1.00 15.00 O ATOM 218 CB THR A 445 4.194 -6.006 3.226 1.00 15.00 C ATOM 219 OG1 THR A 445 4.957 -6.212 4.422 1.00 15.00 O ATOM 220 CG2 THR A 445 4.601 -4.680 2.590 1.00 15.00 C ATOM 0 H THR A 445 2.214 -8.050 3.243 1.00 15.00 H new ATOM 0 HA THR A 445 2.536 -5.343 4.388 1.00 15.00 H new ATOM 0 HB THR A 445 4.394 -6.803 2.510 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.913 -6.194 4.207 1.00 15.00 H new ATOM 0 HG21 THR A 445 5.668 -4.695 2.369 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.041 -4.532 1.667 1.00 15.00 H new ATOM 0 HG23 THR A 445 4.385 -3.864 3.280 1.00 15.00 H new ATOM 228 N LEU A 446 0.771 -4.920 2.647 1.00 15.00 N ATOM 229 CA LEU A 446 -0.195 -4.558 1.632 1.00 15.00 C ATOM 230 C LEU A 446 -0.307 -3.058 1.499 1.00 15.00 C ATOM 231 O LEU A 446 -0.460 -2.351 2.489 1.00 15.00 O ATOM 232 CB LEU A 446 -1.545 -5.180 2.004 1.00 15.00 C ATOM 233 CG LEU A 446 -2.798 -4.660 1.282 1.00 15.00 C ATOM 234 CD1 LEU A 446 -2.624 -4.587 -0.225 1.00 15.00 C ATOM 235 CD2 LEU A 446 -4.031 -5.478 1.646 1.00 15.00 C ATOM 0 H LEU A 446 0.528 -4.607 3.587 1.00 15.00 H new ATOM 0 HA LEU A 446 0.130 -4.939 0.664 1.00 15.00 H new ATOM 0 HB2 LEU A 446 -1.479 -6.254 1.828 1.00 15.00 H new ATOM 0 HB3 LEU A 446 -1.694 -5.041 3.075 1.00 15.00 H new ATOM 0 HG LEU A 446 -2.947 -3.639 1.632 1.00 15.00 H new ATOM 0 HD11 LEU A 446 -3.541 -4.213 -0.679 1.00 15.00 H new ATOM 0 HD12 LEU A 446 -1.800 -3.914 -0.464 1.00 15.00 H new ATOM 0 HD13 LEU A 446 -2.405 -5.581 -0.615 1.00 15.00 H new ATOM 0 HD21 LEU A 446 -4.899 -5.083 1.118 1.00 15.00 H new ATOM 0 HD22 LEU A 446 -3.875 -6.518 1.360 1.00 15.00 H new ATOM 0 HD23 LEU A 446 -4.203 -5.419 2.721 1.00 15.00 H new ATOM 247 N TYR A 447 -0.191 -2.583 0.276 1.00 15.00 N ATOM 248 CA TYR A 447 -0.549 -1.221 -0.038 1.00 15.00 C ATOM 249 C TYR A 447 -1.832 -1.217 -0.854 1.00 15.00 C ATOM 250 O TYR A 447 -1.815 -1.351 -2.077 1.00 15.00 O ATOM 251 CB TYR A 447 0.583 -0.511 -0.784 1.00 15.00 C ATOM 252 CG TYR A 447 1.768 -0.203 0.099 1.00 15.00 C ATOM 253 CD1 TYR A 447 2.625 -1.208 0.547 1.00 15.00 C ATOM 254 CD2 TYR A 447 2.006 1.093 0.517 1.00 15.00 C ATOM 255 CE1 TYR A 447 3.687 -0.916 1.384 1.00 15.00 C ATOM 256 CE2 TYR A 447 3.056 1.390 1.358 1.00 15.00 C ATOM 257 CZ TYR A 447 3.894 0.384 1.787 1.00 15.00 C ATOM 258 OH TYR A 447 4.928 0.681 2.643 1.00 15.00 O ATOM 0 H TYR A 447 0.150 -3.125 -0.518 1.00 15.00 H new ATOM 0 HA TYR A 447 -0.715 -0.672 0.889 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.909 -1.134 -1.616 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.204 0.417 -1.211 1.00 15.00 H new ATOM 0 HD1 TYR A 447 2.457 -2.229 0.236 1.00 15.00 H new ATOM 0 HD2 TYR A 447 1.357 1.887 0.178 1.00 15.00 H new ATOM 0 HE1 TYR A 447 4.348 -1.702 1.719 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.222 2.408 1.680 1.00 15.00 H new ATOM 0 HH TYR A 447 4.566 1.022 3.487 1.00 15.00 H new ATOM 268 N TYR A 448 -2.950 -1.156 -0.146 1.00 15.00 N ATOM 269 CA TYR A 448 -4.268 -1.118 -0.790 1.00 15.00 C ATOM 270 C TYR A 448 -4.706 0.321 -1.069 1.00 15.00 C ATOM 271 O TYR A 448 -4.905 1.108 -0.150 1.00 15.00 O ATOM 272 CB TYR A 448 -5.294 -1.837 0.099 1.00 15.00 C ATOM 273 CG TYR A 448 -6.748 -1.682 -0.328 1.00 15.00 C ATOM 274 CD1 TYR A 448 -7.198 -2.138 -1.566 1.00 15.00 C ATOM 275 CD2 TYR A 448 -7.676 -1.102 0.530 1.00 15.00 C ATOM 276 CE1 TYR A 448 -8.532 -2.017 -1.932 1.00 15.00 C ATOM 277 CE2 TYR A 448 -9.004 -0.974 0.170 1.00 15.00 C ATOM 278 CZ TYR A 448 -9.425 -1.433 -1.060 1.00 15.00 C ATOM 279 OH TYR A 448 -10.751 -1.323 -1.415 1.00 15.00 O ATOM 0 H TYR A 448 -2.978 -1.131 0.873 1.00 15.00 H new ATOM 0 HA TYR A 448 -4.204 -1.631 -1.749 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -5.050 -2.899 0.121 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -5.190 -1.465 1.118 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -6.498 -2.593 -2.251 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -7.353 -0.745 1.496 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -8.867 -2.378 -2.893 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -9.709 -0.517 0.849 1.00 15.00 H new ATOM 0 HH TYR A 448 -11.249 -0.889 -0.691 1.00 15.00 H new ATOM 289 N ASN A 449 -4.844 0.659 -2.345 1.00 15.00 N ATOM 290 CA ASN A 449 -5.228 2.010 -2.752 1.00 15.00 C ATOM 291 C ASN A 449 -6.369 1.970 -3.754 1.00 15.00 C ATOM 292 O ASN A 449 -6.468 1.049 -4.562 1.00 15.00 O ATOM 293 CB ASN A 449 -4.020 2.749 -3.322 1.00 15.00 C ATOM 294 CG ASN A 449 -4.338 4.139 -3.855 1.00 15.00 C ATOM 295 OD1 ASN A 449 -5.244 4.816 -3.381 1.00 15.00 O ATOM 296 ND2 ASN A 449 -3.543 4.599 -4.806 1.00 15.00 N ATOM 0 H ASN A 449 -4.695 0.014 -3.121 1.00 15.00 H new ATOM 0 HA ASN A 449 -5.580 2.552 -1.874 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.260 2.834 -2.545 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.589 2.153 -4.126 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -3.674 5.544 -5.167 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -2.799 4.009 -5.178 1.00 15.00 H new ATOM 303 N ASN A 450 -7.186 3.012 -3.736 1.00 15.00 N ATOM 304 CA ASN A 450 -8.471 3.011 -4.413 1.00 15.00 C ATOM 305 C ASN A 450 -8.325 3.511 -5.835 1.00 15.00 C ATOM 306 O ASN A 450 -9.314 3.676 -6.540 1.00 15.00 O ATOM 307 CB ASN A 450 -9.490 3.853 -3.634 1.00 15.00 C ATOM 308 CG ASN A 450 -9.060 5.299 -3.419 1.00 15.00 C ATOM 309 OD1 ASN A 450 -8.455 5.925 -4.288 1.00 15.00 O ATOM 310 ND2 ASN A 450 -9.357 5.831 -2.243 1.00 15.00 N ATOM 0 H ASN A 450 -6.975 3.884 -3.250 1.00 15.00 H new ATOM 0 HA ASN A 450 -8.840 1.986 -4.454 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -10.440 3.842 -4.168 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -9.665 3.388 -2.664 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -9.083 6.791 -2.034 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -9.860 5.281 -1.547 1.00 15.00 H new ATOM 317 N ARG A 451 -7.074 3.757 -6.231 1.00 15.00 N ATOM 318 CA ARG A 451 -6.733 4.023 -7.640 1.00 15.00 C ATOM 319 C ARG A 451 -7.590 3.188 -8.585 1.00 15.00 C ATOM 320 O ARG A 451 -8.530 3.674 -9.209 1.00 15.00 O ATOM 321 CB ARG A 451 -5.273 3.706 -7.915 1.00 15.00 C ATOM 322 CG ARG A 451 -4.344 4.882 -7.700 1.00 15.00 C ATOM 323 CD ARG A 451 -3.008 4.650 -8.380 1.00 15.00 C ATOM 324 NE ARG A 451 -3.156 4.476 -9.821 1.00 15.00 N ATOM 325 CZ ARG A 451 -2.455 3.604 -10.546 1.00 15.00 C ATOM 326 NH1 ARG A 451 -1.564 2.816 -9.962 1.00 15.00 N1+ ATOM 327 NH2 ARG A 451 -2.647 3.523 -11.854 1.00 15.00 N ATOM 0 H ARG A 451 -6.275 3.779 -5.598 1.00 15.00 H new ATOM 0 HA ARG A 451 -6.923 5.082 -7.815 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -4.961 2.885 -7.270 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -5.173 3.359 -8.943 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -4.803 5.789 -8.092 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -4.190 5.038 -6.632 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -2.348 5.494 -8.182 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -2.532 3.767 -7.954 1.00 15.00 H new ATOM 0 HE ARG A 451 -3.839 5.059 -10.305 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -1.413 2.876 -8.955 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -1.029 2.150 -10.519 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -3.332 4.128 -12.307 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -2.110 2.856 -12.408 1.00 15.00 H new ATOM 341 N THR A 452 -7.240 1.921 -8.659 1.00 15.00 N ATOM 342 CA THR A 452 -7.986 0.925 -9.400 1.00 15.00 C ATOM 343 C THR A 452 -8.436 -0.163 -8.433 1.00 15.00 C ATOM 344 O THR A 452 -9.070 -1.146 -8.818 1.00 15.00 O ATOM 345 CB THR A 452 -7.111 0.313 -10.508 1.00 15.00 C ATOM 346 OG1 THR A 452 -5.839 -0.062 -9.960 1.00 15.00 O ATOM 347 CG2 THR A 452 -6.905 1.306 -11.638 1.00 15.00 C ATOM 0 H THR A 452 -6.412 1.547 -8.196 1.00 15.00 H new ATOM 0 HA THR A 452 -8.853 1.391 -9.869 1.00 15.00 H new ATOM 0 HB THR A 452 -7.616 -0.567 -10.906 1.00 15.00 H new ATOM 0 HG1 THR A 452 -5.574 -0.935 -10.317 1.00 15.00 H new ATOM 0 HG21 THR A 452 -6.284 0.854 -12.411 1.00 15.00 H new ATOM 0 HG22 THR A 452 -7.871 1.580 -12.063 1.00 15.00 H new ATOM 0 HG23 THR A 452 -6.412 2.199 -11.253 1.00 15.00 H new ATOM 355 N LEU A 453 -8.068 0.054 -7.168 1.00 15.00 N ATOM 356 CA LEU A 453 -8.031 -0.976 -6.137 1.00 15.00 C ATOM 357 C LEU A 453 -6.818 -1.844 -6.379 1.00 15.00 C ATOM 358 O LEU A 453 -6.866 -3.074 -6.293 1.00 15.00 O ATOM 359 CB LEU A 453 -9.300 -1.827 -6.053 1.00 15.00 C ATOM 360 CG LEU A 453 -10.528 -1.133 -5.460 1.00 15.00 C ATOM 361 CD1 LEU A 453 -11.401 -2.154 -4.760 1.00 15.00 C ATOM 362 CD2 LEU A 453 -10.126 -0.028 -4.494 1.00 15.00 C ATOM 0 H LEU A 453 -7.782 0.972 -6.829 1.00 15.00 H new ATOM 0 HA LEU A 453 -7.969 -0.473 -5.172 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -9.550 -2.173 -7.056 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -9.082 -2.712 -5.456 1.00 15.00 H new ATOM 0 HG LEU A 453 -11.090 -0.673 -6.273 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -12.275 -1.657 -4.338 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -11.723 -2.910 -5.477 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -10.834 -2.631 -3.961 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -11.021 0.445 -4.090 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -9.541 -0.453 -3.679 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -9.528 0.716 -5.021 1.00 15.00 H new ATOM 374 N GLU A 454 -5.711 -1.168 -6.634 1.00 15.00 N ATOM 375 CA GLU A 454 -4.467 -1.826 -6.941 1.00 15.00 C ATOM 376 C GLU A 454 -3.723 -2.070 -5.647 1.00 15.00 C ATOM 377 O GLU A 454 -3.428 -1.139 -4.897 1.00 15.00 O ATOM 378 CB GLU A 454 -3.633 -0.968 -7.895 1.00 15.00 C ATOM 379 CG GLU A 454 -2.344 -1.626 -8.357 1.00 15.00 C ATOM 380 CD GLU A 454 -1.702 -0.891 -9.513 1.00 15.00 C ATOM 381 OE1 GLU A 454 -0.941 0.062 -9.265 1.00 15.00 O ATOM 382 OE2 GLU A 454 -1.964 -1.263 -10.678 1.00 15.00 O1- ATOM 0 H GLU A 454 -5.656 -0.149 -6.632 1.00 15.00 H new ATOM 0 HA GLU A 454 -4.660 -2.778 -7.436 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -4.237 -0.724 -8.769 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -3.391 -0.026 -7.402 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -1.643 -1.670 -7.524 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.551 -2.654 -8.654 1.00 15.00 H new ATOM 389 N SER A 455 -3.481 -3.330 -5.369 1.00 15.00 N ATOM 390 CA SER A 455 -2.849 -3.722 -4.136 1.00 15.00 C ATOM 391 C SER A 455 -1.396 -4.100 -4.383 1.00 15.00 C ATOM 392 O SER A 455 -1.104 -5.153 -4.950 1.00 15.00 O ATOM 393 CB SER A 455 -3.623 -4.889 -3.528 1.00 15.00 C ATOM 394 OG SER A 455 -4.991 -4.546 -3.339 1.00 15.00 O ATOM 0 H SER A 455 -3.716 -4.106 -5.988 1.00 15.00 H new ATOM 0 HA SER A 455 -2.859 -2.886 -3.436 1.00 15.00 H new ATOM 0 HB2 SER A 455 -3.549 -5.759 -4.180 1.00 15.00 H new ATOM 0 HB3 SER A 455 -3.178 -5.168 -2.573 1.00 15.00 H new ATOM 0 HG SER A 455 -5.469 -5.308 -2.950 1.00 15.00 H new ATOM 400 N THR A 456 -0.493 -3.215 -4.000 1.00 15.00 N ATOM 401 CA THR A 456 0.925 -3.470 -4.158 1.00 15.00 C ATOM 402 C THR A 456 1.509 -4.059 -2.879 1.00 15.00 C ATOM 403 O THR A 456 1.483 -3.430 -1.821 1.00 15.00 O ATOM 404 CB THR A 456 1.683 -2.186 -4.546 1.00 15.00 C ATOM 405 OG1 THR A 456 1.264 -1.102 -3.712 1.00 15.00 O ATOM 406 CG2 THR A 456 1.446 -1.827 -6.005 1.00 15.00 C ATOM 0 H THR A 456 -0.718 -2.314 -3.578 1.00 15.00 H new ATOM 0 HA THR A 456 1.045 -4.192 -4.965 1.00 15.00 H new ATOM 0 HB THR A 456 2.748 -2.368 -4.405 1.00 15.00 H new ATOM 0 HG1 THR A 456 0.885 -0.389 -4.268 1.00 15.00 H new ATOM 0 HG21 THR A 456 1.994 -0.917 -6.249 1.00 15.00 H new ATOM 0 HG22 THR A 456 1.793 -2.641 -6.641 1.00 15.00 H new ATOM 0 HG23 THR A 456 0.381 -1.665 -6.172 1.00 15.00 H new ATOM 414 N TRP A 457 2.009 -5.277 -2.986 1.00 15.00 N ATOM 415 CA TRP A 457 2.600 -5.979 -1.854 1.00 15.00 C ATOM 416 C TRP A 457 4.106 -5.842 -1.946 1.00 15.00 C ATOM 417 O TRP A 457 4.876 -6.388 -1.155 1.00 15.00 O ATOM 418 CB TRP A 457 2.101 -7.434 -1.843 1.00 15.00 C ATOM 419 CG TRP A 457 0.610 -7.438 -1.692 1.00 15.00 C ATOM 420 CD1 TRP A 457 -0.298 -7.095 -2.648 1.00 15.00 C ATOM 421 CD2 TRP A 457 -0.145 -7.732 -0.510 1.00 15.00 C ATOM 422 NE1 TRP A 457 -1.560 -7.104 -2.123 1.00 15.00 N ATOM 423 CE2 TRP A 457 -1.495 -7.497 -0.820 1.00 15.00 C ATOM 424 CE3 TRP A 457 0.178 -8.159 0.777 1.00 15.00 C ATOM 425 CZ2 TRP A 457 -2.510 -7.650 0.111 1.00 15.00 C ATOM 426 CZ3 TRP A 457 -0.845 -8.329 1.693 1.00 15.00 C ATOM 427 CH2 TRP A 457 -2.169 -8.061 1.362 1.00 15.00 C ATOM 0 H TRP A 457 2.018 -5.809 -3.856 1.00 15.00 H new ATOM 0 HA TRP A 457 2.296 -5.549 -0.899 1.00 15.00 H new ATOM 0 HB2 TRP A 457 2.387 -7.937 -2.767 1.00 15.00 H new ATOM 0 HB3 TRP A 457 2.564 -7.984 -1.024 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -0.056 -6.851 -3.672 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -2.413 -6.857 -2.625 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.204 -8.353 1.053 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.539 -7.449 -0.148 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -0.610 -8.678 2.688 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -2.939 -8.181 2.110 1.00 15.00 H new ATOM 438 N GLU A 458 4.486 -5.070 -2.946 1.00 15.00 N ATOM 439 CA GLU A 458 5.823 -4.544 -3.101 1.00 15.00 C ATOM 440 C GLU A 458 5.713 -3.022 -3.042 1.00 15.00 C ATOM 441 O GLU A 458 4.841 -2.445 -3.693 1.00 15.00 O ATOM 442 CB GLU A 458 6.397 -5.012 -4.437 1.00 15.00 C ATOM 443 CG GLU A 458 5.452 -4.761 -5.598 1.00 15.00 C ATOM 444 CD GLU A 458 5.522 -5.835 -6.661 1.00 15.00 C ATOM 445 OE1 GLU A 458 4.785 -6.837 -6.539 1.00 15.00 O1- ATOM 446 OE2 GLU A 458 6.295 -5.682 -7.624 1.00 15.00 O ATOM 0 H GLU A 458 3.853 -4.785 -3.693 1.00 15.00 H new ATOM 0 HA GLU A 458 6.493 -4.896 -2.316 1.00 15.00 H new ATOM 0 HB2 GLU A 458 7.340 -4.498 -4.623 1.00 15.00 H new ATOM 0 HB3 GLU A 458 6.621 -6.077 -4.379 1.00 15.00 H new ATOM 0 HG2 GLU A 458 4.431 -4.697 -5.221 1.00 15.00 H new ATOM 0 HG3 GLU A 458 5.687 -3.796 -6.048 1.00 15.00 H new ATOM 453 N LYS A 459 6.560 -2.380 -2.253 1.00 15.00 N ATOM 454 CA LYS A 459 6.409 -0.951 -1.980 1.00 15.00 C ATOM 455 C LYS A 459 6.478 -0.094 -3.237 1.00 15.00 C ATOM 456 O LYS A 459 7.416 -0.195 -4.027 1.00 15.00 O ATOM 457 CB LYS A 459 7.454 -0.480 -0.979 1.00 15.00 C ATOM 458 CG LYS A 459 7.148 -0.913 0.439 1.00 15.00 C ATOM 459 CD LYS A 459 7.964 -0.131 1.448 1.00 15.00 C ATOM 460 CE LYS A 459 7.762 1.370 1.289 1.00 15.00 C ATOM 461 NZ LYS A 459 8.679 2.152 2.159 1.00 15.00 N1+ ATOM 0 H LYS A 459 7.356 -2.819 -1.791 1.00 15.00 H new ATOM 0 HA LYS A 459 5.412 -0.826 -1.557 1.00 15.00 H new ATOM 0 HB2 LYS A 459 8.430 -0.869 -1.270 1.00 15.00 H new ATOM 0 HB3 LYS A 459 7.521 0.607 -1.015 1.00 15.00 H new ATOM 0 HG2 LYS A 459 6.086 -0.773 0.642 1.00 15.00 H new ATOM 0 HG3 LYS A 459 7.356 -1.977 0.548 1.00 15.00 H new ATOM 0 HD2 LYS A 459 7.682 -0.432 2.457 1.00 15.00 H new ATOM 0 HD3 LYS A 459 9.020 -0.371 1.327 1.00 15.00 H new ATOM 0 HE2 LYS A 459 7.925 1.649 0.248 1.00 15.00 H new ATOM 0 HE3 LYS A 459 6.730 1.624 1.530 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 8.508 3.168 2.019 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 8.507 1.906 3.155 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 9.665 1.930 1.913 1.00 15.00 H new ATOM 475 N PRO A 460 5.477 0.781 -3.411 1.00 15.00 N ATOM 476 CA PRO A 460 5.429 1.731 -4.506 1.00 15.00 C ATOM 477 C PRO A 460 6.172 3.018 -4.154 1.00 15.00 C ATOM 478 O PRO A 460 6.083 3.514 -3.025 1.00 15.00 O ATOM 479 CB PRO A 460 3.931 1.983 -4.680 1.00 15.00 C ATOM 480 CG PRO A 460 3.310 1.707 -3.348 1.00 15.00 C ATOM 481 CD PRO A 460 4.301 0.908 -2.535 1.00 15.00 C ATOM 0 HA PRO A 460 5.908 1.364 -5.414 1.00 15.00 H new ATOM 0 HB2 PRO A 460 3.742 3.010 -4.994 1.00 15.00 H new ATOM 0 HB3 PRO A 460 3.512 1.333 -5.448 1.00 15.00 H new ATOM 0 HG2 PRO A 460 3.063 2.640 -2.841 1.00 15.00 H new ATOM 0 HG3 PRO A 460 2.379 1.153 -3.468 1.00 15.00 H new ATOM 0 HD2 PRO A 460 4.552 1.416 -1.604 1.00 15.00 H new ATOM 0 HD3 PRO A 460 3.899 -0.069 -2.266 1.00 15.00 H new