USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 225 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= -1.81! C(o=-1.8!,f=-19!) USER MOD Set 1.2: A 452 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 439 LYS NZ :NH3+ 175:sc= 0.971 (180deg=-0.119) USER MOD Set 2.2: A 445 THR OG1 : rot 160:sc= 0.999 USER MOD Single : A 433 SER OG : rot 40:sc= 0.157 USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 440 THR OG1 : rot 180:sc= 0 USER MOD Single : A 444 LYS NZ :NH3+ -163:sc= 1.11 (180deg=0.909) USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 447 TYR OH : rot 180:sc= -0.0386 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN : amide:sc= 1.03 K(o=1,f=-0.19) USER MOD Single : A 455 SER OG : rot 63:sc= 0.833 USER MOD Single : A 456 THR OG1 : rot -101:sc= 1.29 USER MOD Single : A 459 LYS NZ :NH3+ -118:sc= -1.41 (180deg=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 433 9.354 -0.709 4.039 1.00 15.00 N ATOM 2 CA SER A 433 9.164 -1.648 5.164 1.00 15.00 C ATOM 3 C SER A 433 8.243 -2.801 4.732 1.00 15.00 C ATOM 4 O SER A 433 8.545 -3.486 3.754 1.00 15.00 O ATOM 5 CB SER A 433 8.612 -0.878 6.370 1.00 15.00 C ATOM 6 OG SER A 433 9.443 0.231 6.684 1.00 15.00 O ATOM 0 HA SER A 433 10.115 -2.092 5.457 1.00 15.00 H new ATOM 0 HB2 SER A 433 7.601 -0.531 6.154 1.00 15.00 H new ATOM 0 HB3 SER A 433 8.544 -1.543 7.231 1.00 15.00 H new ATOM 0 HG SER A 433 9.740 0.662 5.856 1.00 15.00 H new ATOM 14 N GLU A 434 7.139 -3.035 5.439 1.00 15.00 N ATOM 15 CA GLU A 434 6.218 -4.092 5.054 1.00 15.00 C ATOM 16 C GLU A 434 5.102 -3.523 4.196 1.00 15.00 C ATOM 17 O GLU A 434 4.639 -4.163 3.251 1.00 15.00 O ATOM 18 CB GLU A 434 5.620 -4.791 6.281 1.00 15.00 C ATOM 19 CG GLU A 434 6.609 -5.646 7.067 1.00 15.00 C ATOM 20 CD GLU A 434 7.733 -4.838 7.677 1.00 15.00 C ATOM 21 OE1 GLU A 434 7.490 -4.141 8.681 1.00 15.00 O ATOM 22 OE2 GLU A 434 8.863 -4.891 7.147 1.00 15.00 O1- ATOM 0 H GLU A 434 6.866 -2.512 6.271 1.00 15.00 H new ATOM 0 HA GLU A 434 6.780 -4.831 4.482 1.00 15.00 H new ATOM 0 HB2 GLU A 434 5.203 -4.035 6.947 1.00 15.00 H new ATOM 0 HB3 GLU A 434 4.792 -5.421 5.957 1.00 15.00 H new ATOM 0 HG2 GLU A 434 6.076 -6.173 7.859 1.00 15.00 H new ATOM 0 HG3 GLU A 434 7.030 -6.404 6.407 1.00 15.00 H new ATOM 29 N TRP A 435 4.670 -2.322 4.545 1.00 15.00 N ATOM 30 CA TRP A 435 3.594 -1.658 3.838 1.00 15.00 C ATOM 31 C TRP A 435 4.113 -0.375 3.202 1.00 15.00 C ATOM 32 O TRP A 435 4.847 0.382 3.836 1.00 15.00 O ATOM 33 CB TRP A 435 2.451 -1.320 4.806 1.00 15.00 C ATOM 34 CG TRP A 435 1.991 -2.485 5.638 1.00 15.00 C ATOM 35 CD1 TRP A 435 1.912 -2.540 7.000 1.00 15.00 C ATOM 36 CD2 TRP A 435 1.563 -3.762 5.160 1.00 15.00 C ATOM 37 NE1 TRP A 435 1.448 -3.772 7.396 1.00 15.00 N ATOM 38 CE2 TRP A 435 1.231 -4.541 6.286 1.00 15.00 C ATOM 39 CE3 TRP A 435 1.424 -4.323 3.892 1.00 15.00 C ATOM 40 CZ2 TRP A 435 0.768 -5.849 6.175 1.00 15.00 C ATOM 41 CZ3 TRP A 435 0.971 -5.620 3.785 1.00 15.00 C ATOM 42 CH2 TRP A 435 0.647 -6.373 4.919 1.00 15.00 C ATOM 0 H TRP A 435 5.055 -1.785 5.322 1.00 15.00 H new ATOM 0 HA TRP A 435 3.219 -2.326 3.063 1.00 15.00 H new ATOM 0 HB2 TRP A 435 2.775 -0.518 5.469 1.00 15.00 H new ATOM 0 HB3 TRP A 435 1.605 -0.938 4.234 1.00 15.00 H new ATOM 0 HD1 TRP A 435 2.175 -1.734 7.668 1.00 15.00 H new ATOM 0 HE1 TRP A 435 1.291 -4.065 8.360 1.00 15.00 H new ATOM 0 HE3 TRP A 435 1.667 -3.751 3.009 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.514 -6.429 7.050 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 0.864 -6.064 2.806 1.00 15.00 H new ATOM 0 HH2 TRP A 435 0.295 -7.387 4.799 1.00 15.00 H new ATOM 53 N THR A 436 3.752 -0.136 1.955 1.00 15.00 N ATOM 54 CA THR A 436 4.060 1.125 1.315 1.00 15.00 C ATOM 55 C THR A 436 2.854 2.049 1.390 1.00 15.00 C ATOM 56 O THR A 436 1.900 1.893 0.625 1.00 15.00 O ATOM 57 CB THR A 436 4.473 0.927 -0.160 1.00 15.00 C ATOM 58 OG1 THR A 436 5.672 0.138 -0.230 1.00 15.00 O ATOM 59 CG2 THR A 436 4.692 2.269 -0.857 1.00 15.00 C ATOM 0 H THR A 436 3.246 -0.799 1.368 1.00 15.00 H new ATOM 0 HA THR A 436 4.902 1.572 1.844 1.00 15.00 H new ATOM 0 HB THR A 436 3.664 0.406 -0.673 1.00 15.00 H new ATOM 0 HG1 THR A 436 5.928 0.014 -1.168 1.00 15.00 H new ATOM 0 HG21 THR A 436 4.982 2.098 -1.894 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.769 2.848 -0.829 1.00 15.00 H new ATOM 0 HG23 THR A 436 5.482 2.820 -0.346 1.00 15.00 H new ATOM 67 N GLU A 437 2.882 2.992 2.321 1.00 15.00 N ATOM 68 CA GLU A 437 1.813 3.965 2.427 1.00 15.00 C ATOM 69 C GLU A 437 2.154 5.156 1.555 1.00 15.00 C ATOM 70 O GLU A 437 2.922 6.038 1.947 1.00 15.00 O ATOM 71 CB GLU A 437 1.597 4.424 3.876 1.00 15.00 C ATOM 72 CG GLU A 437 1.472 3.289 4.884 1.00 15.00 C ATOM 73 CD GLU A 437 2.812 2.832 5.431 1.00 15.00 C ATOM 74 OE1 GLU A 437 3.858 3.248 4.886 1.00 15.00 O ATOM 75 OE2 GLU A 437 2.823 2.071 6.423 1.00 15.00 O1- ATOM 0 H GLU A 437 3.629 3.101 3.007 1.00 15.00 H new ATOM 0 HA GLU A 437 0.886 3.498 2.094 1.00 15.00 H new ATOM 0 HB2 GLU A 437 2.429 5.064 4.169 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.695 5.034 3.920 1.00 15.00 H new ATOM 0 HG2 GLU A 437 0.839 3.613 5.711 1.00 15.00 H new ATOM 0 HG3 GLU A 437 0.971 2.444 4.411 1.00 15.00 H new ATOM 82 N ARG A 438 1.622 5.147 0.349 1.00 15.00 N ATOM 83 CA ARG A 438 1.969 6.143 -0.639 1.00 15.00 C ATOM 84 C ARG A 438 0.697 6.768 -1.218 1.00 15.00 C ATOM 85 O ARG A 438 -0.314 6.081 -1.366 1.00 15.00 O ATOM 86 CB ARG A 438 2.804 5.483 -1.741 1.00 15.00 C ATOM 87 CG ARG A 438 3.178 6.407 -2.888 1.00 15.00 C ATOM 88 CD ARG A 438 4.324 5.832 -3.704 1.00 15.00 C ATOM 89 NE ARG A 438 5.565 5.786 -2.926 1.00 15.00 N ATOM 90 CZ ARG A 438 6.480 4.818 -3.024 1.00 15.00 C ATOM 91 NH1 ARG A 438 6.275 3.774 -3.819 1.00 15.00 N1+ ATOM 92 NH2 ARG A 438 7.589 4.880 -2.299 1.00 15.00 N ATOM 0 H ARG A 438 0.944 4.455 0.030 1.00 15.00 H new ATOM 0 HA ARG A 438 2.556 6.937 -0.177 1.00 15.00 H new ATOM 0 HB2 ARG A 438 3.718 5.086 -1.298 1.00 15.00 H new ATOM 0 HB3 ARG A 438 2.249 4.635 -2.141 1.00 15.00 H new ATOM 0 HG2 ARG A 438 2.312 6.562 -3.531 1.00 15.00 H new ATOM 0 HG3 ARG A 438 3.462 7.383 -2.495 1.00 15.00 H new ATOM 0 HD2 ARG A 438 4.066 4.827 -4.039 1.00 15.00 H new ATOM 0 HD3 ARG A 438 4.476 6.437 -4.598 1.00 15.00 H new ATOM 0 HE ARG A 438 5.742 6.543 -2.266 1.00 15.00 H new ATOM 0 HH11 ARG A 438 5.413 3.707 -4.361 1.00 15.00 H new ATOM 0 HH12 ARG A 438 6.979 3.039 -3.888 1.00 15.00 H new ATOM 0 HH21 ARG A 438 7.742 5.666 -1.668 1.00 15.00 H new ATOM 0 HH22 ARG A 438 8.289 4.141 -2.373 1.00 15.00 H new ATOM 106 N LYS A 439 0.736 8.053 -1.565 1.00 15.00 N ATOM 107 CA LYS A 439 -0.436 8.714 -2.095 1.00 15.00 C ATOM 108 C LYS A 439 -0.350 8.791 -3.610 1.00 15.00 C ATOM 109 O LYS A 439 0.623 9.304 -4.168 1.00 15.00 O ATOM 110 CB LYS A 439 -0.586 10.115 -1.494 1.00 15.00 C ATOM 111 CG LYS A 439 -0.879 10.108 -0.002 1.00 15.00 C ATOM 112 CD LYS A 439 -0.974 11.521 0.556 1.00 15.00 C ATOM 113 CE LYS A 439 -1.271 11.516 2.048 1.00 15.00 C ATOM 114 NZ LYS A 439 -2.614 10.949 2.351 1.00 15.00 N1+ ATOM 0 H LYS A 439 1.562 8.646 -1.487 1.00 15.00 H new ATOM 0 HA LYS A 439 -1.316 8.132 -1.822 1.00 15.00 H new ATOM 0 HB2 LYS A 439 0.330 10.678 -1.674 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -1.389 10.639 -2.011 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -1.814 9.579 0.183 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -0.094 9.561 0.521 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -0.038 12.049 0.373 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -1.757 12.068 0.031 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -0.508 10.936 2.567 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -1.213 12.535 2.432 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -2.740 10.887 3.381 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -3.349 11.564 1.949 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -2.692 9.999 1.935 1.00 15.00 H new ATOM 128 N THR A 440 -1.365 8.270 -4.265 1.00 15.00 N ATOM 129 CA THR A 440 -1.459 8.345 -5.710 1.00 15.00 C ATOM 130 C THR A 440 -2.193 9.620 -6.109 1.00 15.00 C ATOM 131 O THR A 440 -3.035 10.118 -5.356 1.00 15.00 O ATOM 132 CB THR A 440 -2.168 7.111 -6.312 1.00 15.00 C ATOM 133 OG1 THR A 440 -2.161 7.187 -7.742 1.00 15.00 O ATOM 134 CG2 THR A 440 -3.604 6.996 -5.823 1.00 15.00 C ATOM 0 H THR A 440 -2.143 7.786 -3.817 1.00 15.00 H new ATOM 0 HA THR A 440 -0.445 8.361 -6.110 1.00 15.00 H new ATOM 0 HB THR A 440 -1.621 6.227 -5.984 1.00 15.00 H new ATOM 0 HG1 THR A 440 -2.611 6.400 -8.114 1.00 15.00 H new ATOM 0 HG21 THR A 440 -4.070 6.117 -6.267 1.00 15.00 H new ATOM 0 HG22 THR A 440 -3.612 6.901 -4.737 1.00 15.00 H new ATOM 0 HG23 THR A 440 -4.160 7.887 -6.114 1.00 15.00 H new ATOM 142 N ALA A 441 -1.853 10.148 -7.280 1.00 15.00 N ATOM 143 CA ALA A 441 -2.316 11.467 -7.720 1.00 15.00 C ATOM 144 C ALA A 441 -3.838 11.564 -7.809 1.00 15.00 C ATOM 145 O ALA A 441 -4.393 12.659 -7.884 1.00 15.00 O ATOM 146 CB ALA A 441 -1.694 11.810 -9.062 1.00 15.00 C ATOM 0 H ALA A 441 -1.249 9.677 -7.953 1.00 15.00 H new ATOM 0 HA ALA A 441 -1.997 12.186 -6.965 1.00 15.00 H new ATOM 0 HB1 ALA A 441 -2.042 12.792 -9.384 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -0.608 11.823 -8.967 1.00 15.00 H new ATOM 0 HB3 ALA A 441 -1.985 11.062 -9.800 1.00 15.00 H new ATOM 152 N ASP A 442 -4.517 10.427 -7.790 1.00 15.00 N ATOM 153 CA ASP A 442 -5.974 10.421 -7.819 1.00 15.00 C ATOM 154 C ASP A 442 -6.543 10.847 -6.463 1.00 15.00 C ATOM 155 O ASP A 442 -7.746 11.057 -6.314 1.00 15.00 O ATOM 156 CB ASP A 442 -6.507 9.041 -8.210 1.00 15.00 C ATOM 157 CG ASP A 442 -8.015 9.025 -8.359 1.00 15.00 C ATOM 158 OD1 ASP A 442 -8.539 9.738 -9.242 1.00 15.00 O ATOM 159 OD2 ASP A 442 -8.686 8.296 -7.603 1.00 15.00 O1- ATOM 0 H ASP A 442 -4.088 9.502 -7.755 1.00 15.00 H new ATOM 0 HA ASP A 442 -6.298 11.139 -8.572 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -6.049 8.730 -9.149 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -6.212 8.313 -7.455 1.00 15.00 H new ATOM 164 N GLY A 443 -5.661 10.994 -5.481 1.00 15.00 N ATOM 165 CA GLY A 443 -6.082 11.399 -4.155 1.00 15.00 C ATOM 166 C GLY A 443 -6.414 10.218 -3.272 1.00 15.00 C ATOM 167 O GLY A 443 -7.316 10.287 -2.440 1.00 15.00 O ATOM 0 H GLY A 443 -4.658 10.839 -5.581 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -5.291 11.987 -3.689 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -6.955 12.046 -4.236 1.00 15.00 H new ATOM 171 N LYS A 444 -5.685 9.133 -3.453 1.00 15.00 N ATOM 172 CA LYS A 444 -5.885 7.941 -2.646 1.00 15.00 C ATOM 173 C LYS A 444 -4.584 7.530 -1.976 1.00 15.00 C ATOM 174 O LYS A 444 -3.545 7.417 -2.633 1.00 15.00 O ATOM 175 CB LYS A 444 -6.399 6.775 -3.495 1.00 15.00 C ATOM 176 CG LYS A 444 -7.803 6.958 -4.048 1.00 15.00 C ATOM 177 CD LYS A 444 -8.369 5.627 -4.525 1.00 15.00 C ATOM 178 CE LYS A 444 -9.792 5.757 -5.044 1.00 15.00 C ATOM 179 NZ LYS A 444 -9.842 6.299 -6.426 1.00 15.00 N1+ ATOM 0 H LYS A 444 -4.947 9.051 -4.153 1.00 15.00 H new ATOM 0 HA LYS A 444 -6.631 8.181 -1.888 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -5.713 6.621 -4.328 1.00 15.00 H new ATOM 0 HB3 LYS A 444 -6.377 5.867 -2.892 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -8.450 7.380 -3.279 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -7.784 7.669 -4.874 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -7.732 5.226 -5.314 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -8.348 4.911 -3.704 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -10.275 4.780 -5.022 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -10.360 6.409 -4.380 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -10.803 6.638 -6.631 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -9.170 7.088 -6.514 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -9.587 5.551 -7.102 1.00 15.00 H new ATOM 193 N THR A 445 -4.643 7.294 -0.676 1.00 15.00 N ATOM 194 CA THR A 445 -3.498 6.784 0.051 1.00 15.00 C ATOM 195 C THR A 445 -3.542 5.265 0.033 1.00 15.00 C ATOM 196 O THR A 445 -4.264 4.649 0.815 1.00 15.00 O ATOM 197 CB THR A 445 -3.491 7.270 1.512 1.00 15.00 C ATOM 198 OG1 THR A 445 -3.824 8.662 1.564 1.00 15.00 O ATOM 199 CG2 THR A 445 -2.124 7.053 2.145 1.00 15.00 C ATOM 0 H THR A 445 -5.473 7.448 -0.104 1.00 15.00 H new ATOM 0 HA THR A 445 -2.593 7.153 -0.432 1.00 15.00 H new ATOM 0 HB THR A 445 -4.231 6.695 2.068 1.00 15.00 H new ATOM 0 HG1 THR A 445 -4.131 8.892 2.466 1.00 15.00 H new ATOM 0 HG21 THR A 445 -2.141 7.403 3.177 1.00 15.00 H new ATOM 0 HG22 THR A 445 -1.879 5.991 2.126 1.00 15.00 H new ATOM 0 HG23 THR A 445 -1.372 7.609 1.586 1.00 15.00 H new ATOM 207 N TYR A 446 -2.803 4.663 -0.883 1.00 15.00 N ATOM 208 CA TYR A 446 -2.868 3.225 -1.056 1.00 15.00 C ATOM 209 C TYR A 446 -1.660 2.558 -0.432 1.00 15.00 C ATOM 210 O TYR A 446 -0.557 3.112 -0.428 1.00 15.00 O ATOM 211 CB TYR A 446 -2.991 2.853 -2.537 1.00 15.00 C ATOM 212 CG TYR A 446 -1.735 3.008 -3.371 1.00 15.00 C ATOM 213 CD1 TYR A 446 -1.275 4.258 -3.763 1.00 15.00 C ATOM 214 CD2 TYR A 446 -1.033 1.887 -3.799 1.00 15.00 C ATOM 215 CE1 TYR A 446 -0.149 4.386 -4.557 1.00 15.00 C ATOM 216 CE2 TYR A 446 0.094 2.005 -4.584 1.00 15.00 C ATOM 217 CZ TYR A 446 0.532 3.257 -4.963 1.00 15.00 C ATOM 218 OH TYR A 446 1.646 3.376 -5.764 1.00 15.00 O ATOM 0 H TYR A 446 -2.158 5.142 -1.511 1.00 15.00 H new ATOM 0 HA TYR A 446 -3.761 2.863 -0.546 1.00 15.00 H new ATOM 0 HB2 TYR A 446 -3.321 1.816 -2.604 1.00 15.00 H new ATOM 0 HB3 TYR A 446 -3.775 3.467 -2.981 1.00 15.00 H new ATOM 0 HD1 TYR A 446 -1.804 5.144 -3.443 1.00 15.00 H new ATOM 0 HD2 TYR A 446 -1.377 0.905 -3.511 1.00 15.00 H new ATOM 0 HE1 TYR A 446 0.195 5.365 -4.857 1.00 15.00 H new ATOM 0 HE2 TYR A 446 0.631 1.123 -4.900 1.00 15.00 H new ATOM 0 HH TYR A 446 2.007 2.485 -5.957 1.00 15.00 H new ATOM 228 N TYR A 447 -1.876 1.366 0.085 1.00 15.00 N ATOM 229 CA TYR A 447 -0.837 0.650 0.783 1.00 15.00 C ATOM 230 C TYR A 447 -0.431 -0.577 -0.027 1.00 15.00 C ATOM 231 O TYR A 447 -1.129 -1.584 -0.055 1.00 15.00 O ATOM 232 CB TYR A 447 -1.328 0.264 2.185 1.00 15.00 C ATOM 233 CG TYR A 447 -2.169 1.356 2.822 1.00 15.00 C ATOM 234 CD1 TYR A 447 -1.580 2.457 3.434 1.00 15.00 C ATOM 235 CD2 TYR A 447 -3.558 1.303 2.774 1.00 15.00 C ATOM 236 CE1 TYR A 447 -2.346 3.470 3.976 1.00 15.00 C ATOM 237 CE2 TYR A 447 -4.330 2.309 3.321 1.00 15.00 C ATOM 238 CZ TYR A 447 -3.718 3.392 3.918 1.00 15.00 C ATOM 239 OH TYR A 447 -4.485 4.408 4.448 1.00 15.00 O ATOM 0 H TYR A 447 -2.768 0.874 0.033 1.00 15.00 H new ATOM 0 HA TYR A 447 0.042 1.285 0.898 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -1.914 -0.653 2.123 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.470 0.051 2.822 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -0.503 2.521 3.486 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -4.041 0.461 2.301 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -1.870 4.319 4.443 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -5.408 2.248 3.282 1.00 15.00 H new ATOM 0 HH TYR A 447 -5.435 4.199 4.325 1.00 15.00 H new ATOM 249 N TYR A 448 0.680 -0.474 -0.731 1.00 15.00 N ATOM 250 CA TYR A 448 1.153 -1.578 -1.542 1.00 15.00 C ATOM 251 C TYR A 448 2.061 -2.492 -0.723 1.00 15.00 C ATOM 252 O TYR A 448 3.002 -2.040 -0.069 1.00 15.00 O ATOM 253 CB TYR A 448 1.898 -1.042 -2.766 1.00 15.00 C ATOM 254 CG TYR A 448 2.477 -2.123 -3.655 1.00 15.00 C ATOM 255 CD1 TYR A 448 1.649 -3.015 -4.326 1.00 15.00 C ATOM 256 CD2 TYR A 448 3.850 -2.247 -3.827 1.00 15.00 C ATOM 257 CE1 TYR A 448 2.173 -3.999 -5.143 1.00 15.00 C ATOM 258 CE2 TYR A 448 4.381 -3.229 -4.642 1.00 15.00 C ATOM 259 CZ TYR A 448 3.539 -4.101 -5.297 1.00 15.00 C ATOM 260 OH TYR A 448 4.063 -5.076 -6.111 1.00 15.00 O ATOM 0 H TYR A 448 1.269 0.358 -0.758 1.00 15.00 H new ATOM 0 HA TYR A 448 0.295 -2.161 -1.878 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.216 -0.428 -3.354 1.00 15.00 H new ATOM 0 HB3 TYR A 448 2.705 -0.390 -2.431 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.578 -2.938 -4.207 1.00 15.00 H new ATOM 0 HD2 TYR A 448 4.513 -1.565 -3.316 1.00 15.00 H new ATOM 0 HE1 TYR A 448 1.516 -4.684 -5.658 1.00 15.00 H new ATOM 0 HE2 TYR A 448 5.451 -3.312 -4.765 1.00 15.00 H new ATOM 0 HH TYR A 448 5.041 -5.011 -6.111 1.00 15.00 H new ATOM 270 N ASN A 449 1.766 -3.785 -0.786 1.00 15.00 N ATOM 271 CA ASN A 449 2.459 -4.799 -0.008 1.00 15.00 C ATOM 272 C ASN A 449 3.657 -5.324 -0.792 1.00 15.00 C ATOM 273 O ASN A 449 3.500 -5.927 -1.855 1.00 15.00 O ATOM 274 CB ASN A 449 1.475 -5.946 0.294 1.00 15.00 C ATOM 275 CG ASN A 449 2.056 -7.078 1.129 1.00 15.00 C ATOM 276 OD1 ASN A 449 3.261 -7.280 1.181 1.00 15.00 O ATOM 277 ND2 ASN A 449 1.189 -7.851 1.768 1.00 15.00 N ATOM 0 H ASN A 449 1.031 -4.160 -1.385 1.00 15.00 H new ATOM 0 HA ASN A 449 2.820 -4.370 0.927 1.00 15.00 H new ATOM 0 HB2 ASN A 449 0.609 -5.536 0.814 1.00 15.00 H new ATOM 0 HB3 ASN A 449 1.115 -6.356 -0.650 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.521 -8.640 2.322 1.00 15.00 H new ATOM 0 HD22 ASN A 449 0.190 -7.657 1.705 1.00 15.00 H new ATOM 284 N ASN A 450 4.851 -5.083 -0.266 1.00 15.00 N ATOM 285 CA ASN A 450 6.080 -5.521 -0.920 1.00 15.00 C ATOM 286 C ASN A 450 6.597 -6.803 -0.276 1.00 15.00 C ATOM 287 O ASN A 450 7.636 -7.335 -0.663 1.00 15.00 O ATOM 288 CB ASN A 450 7.149 -4.419 -0.856 1.00 15.00 C ATOM 289 CG ASN A 450 7.450 -3.967 0.562 1.00 15.00 C ATOM 290 OD1 ASN A 450 6.789 -3.076 1.092 1.00 15.00 O ATOM 291 ND2 ASN A 450 8.465 -4.556 1.178 1.00 15.00 N ATOM 0 H ASN A 450 4.996 -4.586 0.613 1.00 15.00 H new ATOM 0 HA ASN A 450 5.859 -5.724 -1.968 1.00 15.00 H new ATOM 0 HB2 ASN A 450 8.067 -4.783 -1.318 1.00 15.00 H new ATOM 0 HB3 ASN A 450 6.816 -3.562 -1.442 1.00 15.00 H new ATOM 0 HD21 ASN A 450 8.721 -4.273 2.124 1.00 15.00 H new ATOM 0 HD22 ASN A 450 8.990 -5.292 0.706 1.00 15.00 H new ATOM 298 N ARG A 451 5.853 -7.295 0.702 1.00 15.00 N ATOM 299 CA ARG A 451 6.215 -8.520 1.400 1.00 15.00 C ATOM 300 C ARG A 451 5.588 -9.743 0.734 1.00 15.00 C ATOM 301 O ARG A 451 6.235 -10.774 0.570 1.00 15.00 O ATOM 302 CB ARG A 451 5.781 -8.458 2.867 1.00 15.00 C ATOM 303 CG ARG A 451 6.541 -7.435 3.691 1.00 15.00 C ATOM 304 CD ARG A 451 8.026 -7.745 3.721 1.00 15.00 C ATOM 305 NE ARG A 451 8.764 -6.837 4.591 1.00 15.00 N ATOM 306 CZ ARG A 451 10.089 -6.757 4.624 1.00 15.00 C ATOM 307 NH1 ARG A 451 10.823 -7.531 3.829 1.00 15.00 N1+ ATOM 308 NH2 ARG A 451 10.677 -5.914 5.462 1.00 15.00 N ATOM 0 H ARG A 451 4.990 -6.863 1.032 1.00 15.00 H new ATOM 0 HA ARG A 451 7.300 -8.614 1.351 1.00 15.00 H new ATOM 0 HB2 ARG A 451 4.717 -8.227 2.911 1.00 15.00 H new ATOM 0 HB3 ARG A 451 5.913 -9.442 3.316 1.00 15.00 H new ATOM 0 HG2 ARG A 451 6.383 -6.440 3.275 1.00 15.00 H new ATOM 0 HG3 ARG A 451 6.150 -7.421 4.708 1.00 15.00 H new ATOM 0 HD2 ARG A 451 8.174 -8.770 4.060 1.00 15.00 H new ATOM 0 HD3 ARG A 451 8.428 -7.683 2.710 1.00 15.00 H new ATOM 0 HE ARG A 451 8.231 -6.227 5.211 1.00 15.00 H new ATOM 0 HH11 ARG A 451 10.368 -8.186 3.194 1.00 15.00 H new ATOM 0 HH12 ARG A 451 11.841 -7.469 3.855 1.00 15.00 H new ATOM 0 HH21 ARG A 451 10.112 -5.330 6.078 1.00 15.00 H new ATOM 0 HH22 ARG A 451 11.695 -5.850 5.490 1.00 15.00 H new ATOM 322 N THR A 452 4.323 -9.626 0.373 1.00 15.00 N ATOM 323 CA THR A 452 3.577 -10.739 -0.200 1.00 15.00 C ATOM 324 C THR A 452 3.129 -10.422 -1.627 1.00 15.00 C ATOM 325 O THR A 452 2.483 -11.243 -2.280 1.00 15.00 O ATOM 326 CB THR A 452 2.341 -11.056 0.665 1.00 15.00 C ATOM 327 OG1 THR A 452 2.672 -10.899 2.050 1.00 15.00 O ATOM 328 CG2 THR A 452 1.845 -12.474 0.427 1.00 15.00 C ATOM 0 H THR A 452 3.784 -8.765 0.466 1.00 15.00 H new ATOM 0 HA THR A 452 4.237 -11.606 -0.224 1.00 15.00 H new ATOM 0 HB THR A 452 1.547 -10.363 0.385 1.00 15.00 H new ATOM 0 HG1 THR A 452 1.885 -11.099 2.599 1.00 15.00 H new ATOM 0 HG21 THR A 452 0.973 -12.664 1.053 1.00 15.00 H new ATOM 0 HG22 THR A 452 1.572 -12.593 -0.622 1.00 15.00 H new ATOM 0 HG23 THR A 452 2.634 -13.183 0.679 1.00 15.00 H new ATOM 336 N LEU A 453 3.480 -9.223 -2.100 1.00 15.00 N ATOM 337 CA LEU A 453 3.038 -8.740 -3.408 1.00 15.00 C ATOM 338 C LEU A 453 1.516 -8.665 -3.450 1.00 15.00 C ATOM 339 O LEU A 453 0.844 -9.528 -4.017 1.00 15.00 O ATOM 340 CB LEU A 453 3.568 -9.615 -4.550 1.00 15.00 C ATOM 341 CG LEU A 453 5.092 -9.726 -4.632 1.00 15.00 C ATOM 342 CD1 LEU A 453 5.498 -10.641 -5.779 1.00 15.00 C ATOM 343 CD2 LEU A 453 5.719 -8.349 -4.804 1.00 15.00 C ATOM 0 H LEU A 453 4.073 -8.567 -1.592 1.00 15.00 H new ATOM 0 HA LEU A 453 3.449 -7.741 -3.551 1.00 15.00 H new ATOM 0 HB2 LEU A 453 3.152 -10.617 -4.442 1.00 15.00 H new ATOM 0 HB3 LEU A 453 3.197 -9.216 -5.494 1.00 15.00 H new ATOM 0 HG LEU A 453 5.456 -10.157 -3.700 1.00 15.00 H new ATOM 0 HD11 LEU A 453 6.585 -10.709 -5.823 1.00 15.00 H new ATOM 0 HD12 LEU A 453 5.079 -11.634 -5.618 1.00 15.00 H new ATOM 0 HD13 LEU A 453 5.121 -10.236 -6.718 1.00 15.00 H new ATOM 0 HD21 LEU A 453 6.803 -8.447 -4.860 1.00 15.00 H new ATOM 0 HD22 LEU A 453 5.348 -7.892 -5.721 1.00 15.00 H new ATOM 0 HD23 LEU A 453 5.456 -7.720 -3.953 1.00 15.00 H new ATOM 355 N GLU A 454 0.982 -7.656 -2.789 1.00 15.00 N ATOM 356 CA GLU A 454 -0.454 -7.533 -2.597 1.00 15.00 C ATOM 357 C GLU A 454 -0.875 -6.072 -2.694 1.00 15.00 C ATOM 358 O GLU A 454 -0.145 -5.182 -2.265 1.00 15.00 O ATOM 359 CB GLU A 454 -0.825 -8.096 -1.221 1.00 15.00 C ATOM 360 CG GLU A 454 -2.306 -8.019 -0.889 1.00 15.00 C ATOM 361 CD GLU A 454 -2.603 -8.485 0.519 1.00 15.00 C ATOM 362 OE1 GLU A 454 -2.624 -9.712 0.748 1.00 15.00 O ATOM 363 OE2 GLU A 454 -2.819 -7.629 1.400 1.00 15.00 O1- ATOM 0 H GLU A 454 1.526 -6.901 -2.371 1.00 15.00 H new ATOM 0 HA GLU A 454 -0.973 -8.094 -3.374 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -0.508 -9.138 -1.171 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -0.266 -7.555 -0.458 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -2.650 -6.992 -1.010 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.867 -8.629 -1.597 1.00 15.00 H new ATOM 370 N SER A 455 -2.045 -5.827 -3.249 1.00 15.00 N ATOM 371 CA SER A 455 -2.588 -4.488 -3.292 1.00 15.00 C ATOM 372 C SER A 455 -3.543 -4.307 -2.108 1.00 15.00 C ATOM 373 O SER A 455 -4.681 -4.783 -2.131 1.00 15.00 O ATOM 374 CB SER A 455 -3.294 -4.259 -4.634 1.00 15.00 C ATOM 375 OG SER A 455 -3.549 -2.887 -4.876 1.00 15.00 O ATOM 0 H SER A 455 -2.637 -6.539 -3.676 1.00 15.00 H new ATOM 0 HA SER A 455 -1.792 -3.748 -3.211 1.00 15.00 H new ATOM 0 HB2 SER A 455 -2.679 -4.660 -5.439 1.00 15.00 H new ATOM 0 HB3 SER A 455 -4.235 -4.810 -4.647 1.00 15.00 H new ATOM 0 HG SER A 455 -2.700 -2.402 -4.936 1.00 15.00 H new ATOM 381 N THR A 456 -3.051 -3.669 -1.050 1.00 15.00 N ATOM 382 CA THR A 456 -3.781 -3.581 0.205 1.00 15.00 C ATOM 383 C THR A 456 -4.327 -2.170 0.429 1.00 15.00 C ATOM 384 O THR A 456 -3.599 -1.258 0.803 1.00 15.00 O ATOM 385 CB THR A 456 -2.870 -3.974 1.385 1.00 15.00 C ATOM 386 OG1 THR A 456 -2.058 -5.104 1.021 1.00 15.00 O ATOM 387 CG2 THR A 456 -3.690 -4.317 2.617 1.00 15.00 C ATOM 0 H THR A 456 -2.144 -3.203 -1.040 1.00 15.00 H new ATOM 0 HA THR A 456 -4.621 -4.274 0.149 1.00 15.00 H new ATOM 0 HB THR A 456 -2.232 -3.122 1.619 1.00 15.00 H new ATOM 0 HG1 THR A 456 -2.443 -5.920 1.403 1.00 15.00 H new ATOM 0 HG21 THR A 456 -3.022 -4.591 3.434 1.00 15.00 H new ATOM 0 HG22 THR A 456 -4.286 -3.453 2.910 1.00 15.00 H new ATOM 0 HG23 THR A 456 -4.351 -5.154 2.393 1.00 15.00 H new ATOM 395 N TRP A 457 -5.611 -1.987 0.196 1.00 15.00 N ATOM 396 CA TRP A 457 -6.212 -0.666 0.314 1.00 15.00 C ATOM 397 C TRP A 457 -7.020 -0.570 1.596 1.00 15.00 C ATOM 398 O TRP A 457 -7.700 0.420 1.858 1.00 15.00 O ATOM 399 CB TRP A 457 -7.043 -0.360 -0.937 1.00 15.00 C ATOM 400 CG TRP A 457 -6.165 -0.261 -2.150 1.00 15.00 C ATOM 401 CD1 TRP A 457 -5.340 -1.236 -2.626 1.00 15.00 C ATOM 402 CD2 TRP A 457 -5.995 0.865 -3.024 1.00 15.00 C ATOM 403 NE1 TRP A 457 -4.645 -0.781 -3.709 1.00 15.00 N ATOM 404 CE2 TRP A 457 -5.032 0.496 -3.983 1.00 15.00 C ATOM 405 CE3 TRP A 457 -6.552 2.146 -3.091 1.00 15.00 C ATOM 406 CZ2 TRP A 457 -4.608 1.352 -4.989 1.00 15.00 C ATOM 407 CZ3 TRP A 457 -6.135 2.999 -4.100 1.00 15.00 C ATOM 408 CH2 TRP A 457 -5.168 2.600 -5.034 1.00 15.00 C ATOM 0 H TRP A 457 -6.258 -2.728 -0.074 1.00 15.00 H new ATOM 0 HA TRP A 457 -5.432 0.093 0.376 1.00 15.00 H new ATOM 0 HB2 TRP A 457 -7.788 -1.142 -1.085 1.00 15.00 H new ATOM 0 HB3 TRP A 457 -7.586 0.575 -0.798 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -5.249 -2.227 -2.206 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -3.947 -1.312 -4.230 1.00 15.00 H new ATOM 0 HE3 TRP A 457 -7.292 2.464 -2.371 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.864 1.045 -5.709 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -6.562 3.989 -4.168 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -4.859 3.291 -5.804 1.00 15.00 H new ATOM 419 N GLU A 458 -6.896 -1.606 2.410 1.00 15.00 N ATOM 420 CA GLU A 458 -7.460 -1.621 3.746 1.00 15.00 C ATOM 421 C GLU A 458 -6.336 -1.514 4.765 1.00 15.00 C ATOM 422 O GLU A 458 -5.347 -2.241 4.675 1.00 15.00 O ATOM 423 CB GLU A 458 -8.247 -2.910 3.966 1.00 15.00 C ATOM 424 CG GLU A 458 -9.533 -2.975 3.164 1.00 15.00 C ATOM 425 CD GLU A 458 -10.531 -1.928 3.609 1.00 15.00 C ATOM 426 OE1 GLU A 458 -11.031 -2.033 4.749 1.00 15.00 O1- ATOM 427 OE2 GLU A 458 -10.807 -0.989 2.833 1.00 15.00 O ATOM 0 H GLU A 458 -6.400 -2.461 2.160 1.00 15.00 H new ATOM 0 HA GLU A 458 -8.138 -0.776 3.865 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -7.619 -3.760 3.701 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -8.483 -3.006 5.026 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -9.308 -2.836 2.107 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -9.976 -3.966 3.268 1.00 15.00 H new ATOM 434 N LYS A 459 -6.480 -0.616 5.726 1.00 15.00 N ATOM 435 CA LYS A 459 -5.432 -0.400 6.713 1.00 15.00 C ATOM 436 C LYS A 459 -5.376 -1.530 7.732 1.00 15.00 C ATOM 437 O LYS A 459 -6.382 -1.866 8.355 1.00 15.00 O ATOM 438 CB LYS A 459 -5.620 0.931 7.433 1.00 15.00 C ATOM 439 CG LYS A 459 -5.035 2.106 6.679 1.00 15.00 C ATOM 440 CD LYS A 459 -4.951 3.367 7.529 1.00 15.00 C ATOM 441 CE LYS A 459 -4.147 3.151 8.808 1.00 15.00 C ATOM 442 NZ LYS A 459 -4.982 2.611 9.919 1.00 15.00 N1+ ATOM 0 H LYS A 459 -7.305 -0.028 5.844 1.00 15.00 H new ATOM 0 HA LYS A 459 -4.487 -0.379 6.170 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -6.685 1.103 7.592 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -5.156 0.872 8.418 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -4.038 1.845 6.324 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -5.644 2.307 5.798 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -4.493 4.166 6.946 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -5.958 3.697 7.787 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -3.326 2.463 8.606 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -3.702 4.096 9.118 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -4.994 3.290 10.706 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -5.953 2.457 9.580 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -4.582 1.708 10.246 1.00 15.00 H new ATOM 456 N PRO A 460 -4.189 -2.123 7.910 1.00 15.00 N ATOM 457 CA PRO A 460 -3.967 -3.163 8.913 1.00 15.00 C ATOM 458 C PRO A 460 -3.919 -2.590 10.329 1.00 15.00 C ATOM 459 O PRO A 460 -4.907 -2.751 11.073 1.00 15.00 O ATOM 460 CB PRO A 460 -2.612 -3.757 8.518 1.00 15.00 C ATOM 461 CG PRO A 460 -1.903 -2.659 7.801 1.00 15.00 C ATOM 462 CD PRO A 460 -2.966 -1.827 7.137 1.00 15.00 C ATOM 463 OXT PRO A 460 -2.900 -1.963 10.691 1.00 15.00 O ATOM 0 HA PRO A 460 -4.772 -3.898 8.931 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -2.052 -4.081 9.395 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -2.736 -4.631 7.878 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.317 -2.057 8.495 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -1.209 -3.062 7.064 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -2.720 -0.766 7.170 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.084 -2.094 6.087 1.00 15.00 H new TER 471 PRO A 460