USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 217 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 447 TYR OH : rot 150:sc= 0.781 USER MOD Set 1.2: A 459 LYS NZ :NH3+ 175:sc= 1.49 (180deg=0.144) USER MOD Set 2.1: A 440 THR OG1 : rot -14:sc= 1.1 USER MOD Set 2.2: A 444 LYS NZ :NH3+ 175:sc= 0.788 (180deg=-0.196) USER MOD Single : A 433 SER OG : rot 180:sc= 0 USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -161:sc= 1.26 (180deg=1.02) USER MOD Single : A 445 THR OG1 : rot 160:sc= 0 USER MOD Single : A 446 TYR OH : rot 180:sc= -0.831 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 449 ASN : amide:sc= -0.779 K(o=-0.78,f=-13!) USER MOD Single : A 450 ASN : amide:sc= 0.949 K(o=0.95,f=-1.1) USER MOD Single : A 452 THR OG1 : rot 179:sc= 0.0554 USER MOD Single : A 455 SER OG : rot 37:sc= 0.472 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 433 -11.206 3.145 6.432 1.00 15.00 N ATOM 2 CA SER A 433 -9.864 2.996 5.835 1.00 15.00 C ATOM 3 C SER A 433 -9.913 3.299 4.342 1.00 15.00 C ATOM 4 O SER A 433 -10.680 2.686 3.598 1.00 15.00 O ATOM 5 CB SER A 433 -9.334 1.577 6.063 1.00 15.00 C ATOM 6 OG SER A 433 -8.024 1.425 5.535 1.00 15.00 O ATOM 0 HA SER A 433 -9.191 3.705 6.317 1.00 15.00 H new ATOM 0 HB2 SER A 433 -9.326 1.356 7.130 1.00 15.00 H new ATOM 0 HB3 SER A 433 -10.004 0.856 5.594 1.00 15.00 H new ATOM 0 HG SER A 433 -7.710 0.511 5.696 1.00 15.00 H new ATOM 12 N GLU A 434 -9.108 4.260 3.910 1.00 15.00 N ATOM 13 CA GLU A 434 -8.993 4.580 2.493 1.00 15.00 C ATOM 14 C GLU A 434 -7.673 4.056 1.944 1.00 15.00 C ATOM 15 O GLU A 434 -7.293 4.345 0.806 1.00 15.00 O ATOM 16 CB GLU A 434 -9.100 6.089 2.279 1.00 15.00 C ATOM 17 CG GLU A 434 -8.136 6.911 3.122 1.00 15.00 C ATOM 18 CD GLU A 434 -8.208 8.386 2.794 1.00 15.00 C ATOM 19 OE1 GLU A 434 -9.185 9.048 3.211 1.00 15.00 O1- ATOM 20 OE2 GLU A 434 -7.302 8.888 2.099 1.00 15.00 O ATOM 0 H GLU A 434 -8.524 4.832 4.520 1.00 15.00 H new ATOM 0 HA GLU A 434 -9.810 4.098 1.956 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -8.922 6.308 1.226 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -10.119 6.404 2.502 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -8.362 6.764 4.178 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -7.119 6.554 2.961 1.00 15.00 H new ATOM 27 N TRP A 435 -6.998 3.259 2.760 1.00 15.00 N ATOM 28 CA TRP A 435 -5.699 2.708 2.410 1.00 15.00 C ATOM 29 C TRP A 435 -5.849 1.288 1.879 1.00 15.00 C ATOM 30 O TRP A 435 -6.499 0.449 2.501 1.00 15.00 O ATOM 31 CB TRP A 435 -4.779 2.726 3.635 1.00 15.00 C ATOM 32 CG TRP A 435 -4.511 4.114 4.136 1.00 15.00 C ATOM 33 CD1 TRP A 435 -5.097 4.738 5.202 1.00 15.00 C ATOM 34 CD2 TRP A 435 -3.594 5.053 3.578 1.00 15.00 C ATOM 35 NE1 TRP A 435 -4.598 6.014 5.328 1.00 15.00 N ATOM 36 CE2 TRP A 435 -3.676 6.228 4.345 1.00 15.00 C ATOM 37 CE3 TRP A 435 -2.711 5.016 2.499 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -2.909 7.353 4.070 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -1.952 6.133 2.226 1.00 15.00 C ATOM 40 CH2 TRP A 435 -2.056 7.288 3.008 1.00 15.00 C ATOM 0 H TRP A 435 -7.335 2.977 3.681 1.00 15.00 H new ATOM 0 HA TRP A 435 -5.255 3.322 1.626 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -5.231 2.137 4.433 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -3.834 2.247 3.382 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -5.840 4.296 5.848 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -4.873 6.690 6.041 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -2.624 4.129 1.889 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.985 8.245 4.674 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -1.264 6.116 1.393 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.448 8.147 2.766 1.00 15.00 H new ATOM 51 N THR A 436 -5.243 1.028 0.732 1.00 15.00 N ATOM 52 CA THR A 436 -5.315 -0.286 0.113 1.00 15.00 C ATOM 53 C THR A 436 -4.184 -1.182 0.587 1.00 15.00 C ATOM 54 O THR A 436 -3.015 -0.831 0.458 1.00 15.00 O ATOM 55 CB THR A 436 -5.246 -0.188 -1.424 1.00 15.00 C ATOM 56 OG1 THR A 436 -6.401 0.491 -1.932 1.00 15.00 O ATOM 57 CG2 THR A 436 -5.124 -1.575 -2.060 1.00 15.00 C ATOM 0 H THR A 436 -4.694 1.711 0.210 1.00 15.00 H new ATOM 0 HA THR A 436 -6.272 -0.716 0.409 1.00 15.00 H new ATOM 0 HB THR A 436 -4.356 0.384 -1.686 1.00 15.00 H new ATOM 0 HG1 THR A 436 -6.344 0.548 -2.909 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.077 -1.475 -3.144 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.217 -2.061 -1.701 1.00 15.00 H new ATOM 0 HG23 THR A 436 -5.991 -2.177 -1.788 1.00 15.00 H new ATOM 65 N GLU A 437 -4.541 -2.327 1.136 1.00 15.00 N ATOM 66 CA GLU A 437 -3.567 -3.356 1.446 1.00 15.00 C ATOM 67 C GLU A 437 -3.616 -4.430 0.365 1.00 15.00 C ATOM 68 O GLU A 437 -4.585 -5.184 0.270 1.00 15.00 O ATOM 69 CB GLU A 437 -3.832 -3.968 2.829 1.00 15.00 C ATOM 70 CG GLU A 437 -5.281 -4.382 3.052 1.00 15.00 C ATOM 71 CD GLU A 437 -5.474 -5.197 4.313 1.00 15.00 C ATOM 72 OE1 GLU A 437 -5.407 -4.619 5.416 1.00 15.00 O1- ATOM 73 OE2 GLU A 437 -5.700 -6.425 4.202 1.00 15.00 O ATOM 0 H GLU A 437 -5.502 -2.569 1.377 1.00 15.00 H new ATOM 0 HA GLU A 437 -2.573 -2.910 1.471 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -3.191 -4.840 2.959 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -3.548 -3.247 3.595 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -5.905 -3.490 3.103 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -5.624 -4.962 2.195 1.00 15.00 H new ATOM 80 N ARG A 438 -2.598 -4.489 -0.482 1.00 15.00 N ATOM 81 CA ARG A 438 -2.605 -5.467 -1.551 1.00 15.00 C ATOM 82 C ARG A 438 -1.634 -6.577 -1.244 1.00 15.00 C ATOM 83 O ARG A 438 -0.419 -6.396 -1.309 1.00 15.00 O ATOM 84 CB ARG A 438 -2.311 -4.835 -2.909 1.00 15.00 C ATOM 85 CG ARG A 438 -3.543 -4.231 -3.557 1.00 15.00 C ATOM 86 CD ARG A 438 -3.437 -4.243 -5.070 1.00 15.00 C ATOM 87 NE ARG A 438 -4.533 -3.521 -5.708 1.00 15.00 N ATOM 88 CZ ARG A 438 -4.686 -3.431 -7.027 1.00 15.00 C ATOM 89 NH1 ARG A 438 -3.845 -4.059 -7.837 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 -5.679 -2.716 -7.533 1.00 15.00 N ATOM 0 H ARG A 438 -1.777 -3.885 -0.450 1.00 15.00 H new ATOM 0 HA ARG A 438 -3.609 -5.887 -1.613 1.00 15.00 H new ATOM 0 HB2 ARG A 438 -1.554 -4.061 -2.788 1.00 15.00 H new ATOM 0 HB3 ARG A 438 -1.891 -5.591 -3.573 1.00 15.00 H new ATOM 0 HG2 ARG A 438 -4.428 -4.788 -3.249 1.00 15.00 H new ATOM 0 HG3 ARG A 438 -3.674 -3.207 -3.208 1.00 15.00 H new ATOM 0 HD2 ARG A 438 -2.488 -3.797 -5.369 1.00 15.00 H new ATOM 0 HD3 ARG A 438 -3.430 -5.274 -5.423 1.00 15.00 H new ATOM 0 HE ARG A 438 -5.219 -3.060 -5.110 1.00 15.00 H new ATOM 0 HH11 ARG A 438 -3.080 -4.612 -7.449 1.00 15.00 H new ATOM 0 HH12 ARG A 438 -3.963 -3.990 -8.848 1.00 15.00 H new ATOM 0 HH21 ARG A 438 -6.328 -2.233 -6.912 1.00 15.00 H new ATOM 0 HH22 ARG A 438 -5.795 -2.648 -8.544 1.00 15.00 H new ATOM 104 N LYS A 439 -2.183 -7.721 -0.879 1.00 15.00 N ATOM 105 CA LYS A 439 -1.379 -8.841 -0.444 1.00 15.00 C ATOM 106 C LYS A 439 -1.001 -9.725 -1.619 1.00 15.00 C ATOM 107 O LYS A 439 -1.793 -10.533 -2.103 1.00 15.00 O ATOM 108 CB LYS A 439 -2.093 -9.623 0.665 1.00 15.00 C ATOM 109 CG LYS A 439 -3.558 -9.924 0.387 1.00 15.00 C ATOM 110 CD LYS A 439 -4.326 -10.135 1.683 1.00 15.00 C ATOM 111 CE LYS A 439 -4.428 -8.839 2.478 1.00 15.00 C ATOM 112 NZ LYS A 439 -4.981 -9.048 3.844 1.00 15.00 N1+ ATOM 0 H LYS A 439 -3.188 -7.896 -0.876 1.00 15.00 H new ATOM 0 HA LYS A 439 -0.450 -8.459 -0.021 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -1.566 -10.564 0.824 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -2.022 -9.057 1.594 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -4.002 -9.101 -0.173 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -3.638 -10.814 -0.237 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -5.326 -10.508 1.460 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -3.828 -10.896 2.284 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -3.440 -8.386 2.555 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -5.060 -8.134 1.938 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -5.329 -8.143 4.220 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -5.765 -9.729 3.800 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -4.235 -9.418 4.468 1.00 15.00 H new ATOM 126 N THR A 440 0.205 -9.504 -2.111 1.00 15.00 N ATOM 127 CA THR A 440 0.753 -10.302 -3.199 1.00 15.00 C ATOM 128 C THR A 440 1.502 -11.517 -2.654 1.00 15.00 C ATOM 129 O THR A 440 2.119 -11.447 -1.587 1.00 15.00 O ATOM 130 CB THR A 440 1.701 -9.465 -4.085 1.00 15.00 C ATOM 131 OG1 THR A 440 2.723 -8.846 -3.284 1.00 15.00 O ATOM 132 CG2 THR A 440 0.928 -8.395 -4.837 1.00 15.00 C ATOM 0 H THR A 440 0.830 -8.772 -1.772 1.00 15.00 H new ATOM 0 HA THR A 440 -0.084 -10.641 -3.809 1.00 15.00 H new ATOM 0 HB THR A 440 2.168 -10.137 -4.805 1.00 15.00 H new ATOM 0 HG1 THR A 440 2.472 -8.896 -2.338 1.00 15.00 H new ATOM 0 HG21 THR A 440 1.615 -7.817 -5.455 1.00 15.00 H new ATOM 0 HG22 THR A 440 0.178 -8.867 -5.472 1.00 15.00 H new ATOM 0 HG23 THR A 440 0.436 -7.733 -4.124 1.00 15.00 H new ATOM 140 N ALA A 441 1.460 -12.615 -3.409 1.00 15.00 N ATOM 141 CA ALA A 441 1.991 -13.910 -2.969 1.00 15.00 C ATOM 142 C ALA A 441 3.521 -13.934 -2.869 1.00 15.00 C ATOM 143 O ALA A 441 4.128 -15.002 -2.772 1.00 15.00 O ATOM 144 CB ALA A 441 1.517 -15.004 -3.910 1.00 15.00 C ATOM 0 H ALA A 441 1.056 -12.634 -4.346 1.00 15.00 H new ATOM 0 HA ALA A 441 1.610 -14.083 -1.963 1.00 15.00 H new ATOM 0 HB1 ALA A 441 1.913 -15.964 -3.580 1.00 15.00 H new ATOM 0 HB2 ALA A 441 0.428 -15.040 -3.906 1.00 15.00 H new ATOM 0 HB3 ALA A 441 1.870 -14.793 -4.920 1.00 15.00 H new ATOM 150 N ASP A 442 4.137 -12.763 -2.896 1.00 15.00 N ATOM 151 CA ASP A 442 5.572 -12.644 -2.683 1.00 15.00 C ATOM 152 C ASP A 442 5.864 -12.592 -1.182 1.00 15.00 C ATOM 153 O ASP A 442 7.014 -12.639 -0.746 1.00 15.00 O ATOM 154 CB ASP A 442 6.100 -11.383 -3.385 1.00 15.00 C ATOM 155 CG ASP A 442 7.590 -11.158 -3.187 1.00 15.00 C ATOM 156 OD1 ASP A 442 8.395 -11.868 -3.818 1.00 15.00 O ATOM 157 OD2 ASP A 442 7.960 -10.253 -2.414 1.00 15.00 O1- ATOM 0 H ASP A 442 3.663 -11.876 -3.064 1.00 15.00 H new ATOM 0 HA ASP A 442 6.079 -13.511 -3.107 1.00 15.00 H new ATOM 0 HB2 ASP A 442 5.890 -11.456 -4.452 1.00 15.00 H new ATOM 0 HB3 ASP A 442 5.557 -10.515 -3.012 1.00 15.00 H new ATOM 162 N GLY A 443 4.798 -12.527 -0.392 1.00 15.00 N ATOM 163 CA GLY A 443 4.942 -12.380 1.041 1.00 15.00 C ATOM 164 C GLY A 443 4.971 -10.923 1.441 1.00 15.00 C ATOM 165 O GLY A 443 5.483 -10.564 2.504 1.00 15.00 O ATOM 0 H GLY A 443 3.834 -12.574 -0.722 1.00 15.00 H new ATOM 0 HA2 GLY A 443 4.116 -12.882 1.545 1.00 15.00 H new ATOM 0 HA3 GLY A 443 5.860 -12.868 1.369 1.00 15.00 H new ATOM 169 N LYS A 444 4.406 -10.082 0.586 1.00 15.00 N ATOM 170 CA LYS A 444 4.431 -8.644 0.797 1.00 15.00 C ATOM 171 C LYS A 444 3.094 -8.017 0.428 1.00 15.00 C ATOM 172 O LYS A 444 2.536 -8.282 -0.643 1.00 15.00 O ATOM 173 CB LYS A 444 5.550 -7.998 -0.035 1.00 15.00 C ATOM 174 CG LYS A 444 5.431 -8.249 -1.533 1.00 15.00 C ATOM 175 CD LYS A 444 6.433 -7.428 -2.327 1.00 15.00 C ATOM 176 CE LYS A 444 6.355 -7.744 -3.815 1.00 15.00 C ATOM 177 NZ LYS A 444 5.014 -7.443 -4.385 1.00 15.00 N1+ ATOM 0 H LYS A 444 3.923 -10.374 -0.264 1.00 15.00 H new ATOM 0 HA LYS A 444 4.622 -8.465 1.855 1.00 15.00 H new ATOM 0 HB2 LYS A 444 5.548 -6.923 0.144 1.00 15.00 H new ATOM 0 HB3 LYS A 444 6.512 -8.377 0.311 1.00 15.00 H new ATOM 0 HG2 LYS A 444 5.587 -9.308 -1.737 1.00 15.00 H new ATOM 0 HG3 LYS A 444 4.421 -8.006 -1.863 1.00 15.00 H new ATOM 0 HD2 LYS A 444 6.243 -6.366 -2.168 1.00 15.00 H new ATOM 0 HD3 LYS A 444 7.441 -7.629 -1.963 1.00 15.00 H new ATOM 0 HE2 LYS A 444 7.112 -7.167 -4.347 1.00 15.00 H new ATOM 0 HE3 LYS A 444 6.587 -8.797 -3.973 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 5.033 -7.593 -5.414 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 4.305 -8.072 -3.956 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 4.765 -6.453 -4.184 1.00 15.00 H new ATOM 191 N THR A 445 2.580 -7.198 1.324 1.00 15.00 N ATOM 192 CA THR A 445 1.423 -6.378 1.035 1.00 15.00 C ATOM 193 C THR A 445 1.893 -4.953 0.791 1.00 15.00 C ATOM 194 O THR A 445 2.925 -4.542 1.327 1.00 15.00 O ATOM 195 CB THR A 445 0.381 -6.408 2.181 1.00 15.00 C ATOM 196 OG1 THR A 445 -0.871 -5.880 1.724 1.00 15.00 O ATOM 197 CG2 THR A 445 0.855 -5.604 3.383 1.00 15.00 C ATOM 0 H THR A 445 2.951 -7.083 2.267 1.00 15.00 H new ATOM 0 HA THR A 445 0.928 -6.777 0.150 1.00 15.00 H new ATOM 0 HB THR A 445 0.255 -7.447 2.486 1.00 15.00 H new ATOM 0 HG1 THR A 445 -1.590 -6.186 2.315 1.00 15.00 H new ATOM 0 HG21 THR A 445 0.101 -5.646 4.169 1.00 15.00 H new ATOM 0 HG22 THR A 445 1.790 -6.023 3.755 1.00 15.00 H new ATOM 0 HG23 THR A 445 1.014 -4.567 3.087 1.00 15.00 H new ATOM 205 N TYR A 446 1.182 -4.208 -0.038 1.00 15.00 N ATOM 206 CA TYR A 446 1.581 -2.843 -0.290 1.00 15.00 C ATOM 207 C TYR A 446 0.416 -1.909 -0.101 1.00 15.00 C ATOM 208 O TYR A 446 -0.692 -2.171 -0.574 1.00 15.00 O ATOM 209 CB TYR A 446 2.238 -2.662 -1.669 1.00 15.00 C ATOM 210 CG TYR A 446 1.450 -3.116 -2.889 1.00 15.00 C ATOM 211 CD1 TYR A 446 0.381 -2.377 -3.379 1.00 15.00 C ATOM 212 CD2 TYR A 446 1.837 -4.246 -3.599 1.00 15.00 C ATOM 213 CE1 TYR A 446 -0.281 -2.747 -4.529 1.00 15.00 C ATOM 214 CE2 TYR A 446 1.170 -4.633 -4.746 1.00 15.00 C ATOM 215 CZ TYR A 446 0.114 -3.878 -5.209 1.00 15.00 C ATOM 216 OH TYR A 446 -0.545 -4.248 -6.361 1.00 15.00 O ATOM 0 H TYR A 446 0.347 -4.519 -0.535 1.00 15.00 H new ATOM 0 HA TYR A 446 2.347 -2.589 0.443 1.00 15.00 H new ATOM 0 HB2 TYR A 446 2.471 -1.605 -1.794 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.186 -3.199 -1.663 1.00 15.00 H new ATOM 0 HD1 TYR A 446 0.062 -1.493 -2.847 1.00 15.00 H new ATOM 0 HD2 TYR A 446 2.674 -4.832 -3.248 1.00 15.00 H new ATOM 0 HE1 TYR A 446 -1.105 -2.153 -4.896 1.00 15.00 H new ATOM 0 HE2 TYR A 446 1.475 -5.523 -5.277 1.00 15.00 H new ATOM 0 HH TYR A 446 -0.143 -5.067 -6.719 1.00 15.00 H new ATOM 226 N TYR A 447 0.677 -0.823 0.605 1.00 15.00 N ATOM 227 CA TYR A 447 -0.347 0.146 0.906 1.00 15.00 C ATOM 228 C TYR A 447 -0.396 1.192 -0.188 1.00 15.00 C ATOM 229 O TYR A 447 0.531 1.977 -0.360 1.00 15.00 O ATOM 230 CB TYR A 447 -0.097 0.797 2.267 1.00 15.00 C ATOM 231 CG TYR A 447 0.022 -0.200 3.399 1.00 15.00 C ATOM 232 CD1 TYR A 447 -0.965 -1.154 3.622 1.00 15.00 C ATOM 233 CD2 TYR A 447 1.125 -0.188 4.245 1.00 15.00 C ATOM 234 CE1 TYR A 447 -0.857 -2.067 4.656 1.00 15.00 C ATOM 235 CE2 TYR A 447 1.238 -1.098 5.281 1.00 15.00 C ATOM 236 CZ TYR A 447 0.245 -2.031 5.482 1.00 15.00 C ATOM 237 OH TYR A 447 0.358 -2.930 6.518 1.00 15.00 O ATOM 0 H TYR A 447 1.598 -0.594 0.980 1.00 15.00 H new ATOM 0 HA TYR A 447 -1.310 -0.362 0.953 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.817 1.388 2.216 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.911 1.488 2.486 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.831 -1.183 2.977 1.00 15.00 H new ATOM 0 HD2 TYR A 447 1.905 0.543 4.091 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -1.631 -2.803 4.815 1.00 15.00 H new ATOM 0 HE2 TYR A 447 2.101 -1.077 5.929 1.00 15.00 H new ATOM 0 HH TYR A 447 1.305 -3.112 6.691 1.00 15.00 H new ATOM 247 N TYR A 448 -1.474 1.189 -0.935 1.00 15.00 N ATOM 248 CA TYR A 448 -1.627 2.101 -2.050 1.00 15.00 C ATOM 249 C TYR A 448 -2.281 3.390 -1.568 1.00 15.00 C ATOM 250 O TYR A 448 -3.381 3.376 -1.011 1.00 15.00 O ATOM 251 CB TYR A 448 -2.479 1.443 -3.141 1.00 15.00 C ATOM 252 CG TYR A 448 -2.346 2.082 -4.507 1.00 15.00 C ATOM 253 CD1 TYR A 448 -3.147 3.156 -4.884 1.00 15.00 C ATOM 254 CD2 TYR A 448 -1.427 1.598 -5.425 1.00 15.00 C ATOM 255 CE1 TYR A 448 -3.030 3.726 -6.138 1.00 15.00 C ATOM 256 CE2 TYR A 448 -1.299 2.163 -6.679 1.00 15.00 C ATOM 257 CZ TYR A 448 -2.104 3.226 -7.032 1.00 15.00 C ATOM 258 OH TYR A 448 -1.986 3.782 -8.287 1.00 15.00 O ATOM 0 H TYR A 448 -2.265 0.561 -0.792 1.00 15.00 H new ATOM 0 HA TYR A 448 -0.648 2.338 -2.467 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -2.202 0.391 -3.216 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -3.525 1.476 -2.838 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -3.871 3.550 -4.186 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -0.798 0.762 -5.154 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -3.660 4.558 -6.417 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -0.573 1.775 -7.378 1.00 15.00 H new ATOM 0 HH TYR A 448 -1.287 3.312 -8.788 1.00 15.00 H new ATOM 268 N ASN A 449 -1.592 4.500 -1.790 1.00 15.00 N ATOM 269 CA ASN A 449 -2.048 5.798 -1.326 1.00 15.00 C ATOM 270 C ASN A 449 -2.911 6.440 -2.393 1.00 15.00 C ATOM 271 O ASN A 449 -2.441 6.736 -3.492 1.00 15.00 O ATOM 272 CB ASN A 449 -0.849 6.702 -1.007 1.00 15.00 C ATOM 273 CG ASN A 449 -1.248 7.978 -0.286 1.00 15.00 C ATOM 274 OD1 ASN A 449 -2.344 8.502 -0.471 1.00 15.00 O ATOM 275 ND2 ASN A 449 -0.356 8.481 0.554 1.00 15.00 N ATOM 0 H ASN A 449 -0.706 4.524 -2.294 1.00 15.00 H new ATOM 0 HA ASN A 449 -2.634 5.666 -0.416 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -0.138 6.150 -0.392 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -0.337 6.959 -1.934 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -0.569 9.332 1.074 1.00 15.00 H new ATOM 0 HD22 ASN A 449 0.544 8.017 0.681 1.00 15.00 H new ATOM 282 N ASN A 450 -4.177 6.651 -2.058 1.00 15.00 N ATOM 283 CA ASN A 450 -5.150 7.180 -3.006 1.00 15.00 C ATOM 284 C ASN A 450 -4.984 8.687 -3.185 1.00 15.00 C ATOM 285 O ASN A 450 -5.538 9.276 -4.113 1.00 15.00 O ATOM 286 CB ASN A 450 -6.581 6.873 -2.537 1.00 15.00 C ATOM 287 CG ASN A 450 -7.002 7.725 -1.348 1.00 15.00 C ATOM 288 OD1 ASN A 450 -7.535 8.819 -1.514 1.00 15.00 O ATOM 289 ND2 ASN A 450 -6.784 7.224 -0.141 1.00 15.00 N ATOM 0 H ASN A 450 -4.557 6.462 -1.130 1.00 15.00 H new ATOM 0 HA ASN A 450 -4.973 6.694 -3.965 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -7.274 7.040 -3.362 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -6.653 5.819 -2.268 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.061 7.750 0.687 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -6.339 6.312 -0.040 1.00 15.00 H new ATOM 296 N ARG A 451 -4.219 9.306 -2.295 1.00 15.00 N ATOM 297 CA ARG A 451 -4.061 10.753 -2.305 1.00 15.00 C ATOM 298 C ARG A 451 -2.980 11.183 -3.289 1.00 15.00 C ATOM 299 O ARG A 451 -3.052 12.265 -3.871 1.00 15.00 O ATOM 300 CB ARG A 451 -3.735 11.270 -0.902 1.00 15.00 C ATOM 301 CG ARG A 451 -4.811 10.950 0.123 1.00 15.00 C ATOM 302 CD ARG A 451 -6.134 11.600 -0.244 1.00 15.00 C ATOM 303 NE ARG A 451 -7.237 11.099 0.572 1.00 15.00 N ATOM 304 CZ ARG A 451 -8.483 11.563 0.505 1.00 15.00 C ATOM 305 NH1 ARG A 451 -8.782 12.569 -0.309 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -9.432 11.017 1.253 1.00 15.00 N ATOM 0 H ARG A 451 -3.699 8.829 -1.558 1.00 15.00 H new ATOM 0 HA ARG A 451 -5.007 11.188 -2.628 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -2.790 10.837 -0.574 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -3.593 12.350 -0.944 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -4.941 9.870 0.192 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -4.494 11.296 1.107 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -6.054 12.680 -0.120 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -6.349 11.415 -1.296 1.00 15.00 H new ATOM 0 HE ARG A 451 -7.041 10.348 1.233 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -8.055 12.990 -0.887 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -9.739 12.920 -0.356 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -9.207 10.243 1.878 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -10.387 11.371 1.203 1.00 15.00 H new ATOM 320 N THR A 452 -1.963 10.352 -3.446 1.00 15.00 N ATOM 321 CA THR A 452 -0.868 10.655 -4.353 1.00 15.00 C ATOM 322 C THR A 452 -0.723 9.595 -5.443 1.00 15.00 C ATOM 323 O THR A 452 0.136 9.712 -6.321 1.00 15.00 O ATOM 324 CB THR A 452 0.449 10.784 -3.574 1.00 15.00 C ATOM 325 OG1 THR A 452 0.503 9.769 -2.564 1.00 15.00 O ATOM 326 CG2 THR A 452 0.571 12.157 -2.931 1.00 15.00 C ATOM 0 H THR A 452 -1.873 9.462 -2.957 1.00 15.00 H new ATOM 0 HA THR A 452 -1.099 11.604 -4.837 1.00 15.00 H new ATOM 0 HB THR A 452 1.279 10.660 -4.270 1.00 15.00 H new ATOM 0 HG1 THR A 452 1.354 9.833 -2.081 1.00 15.00 H new ATOM 0 HG21 THR A 452 1.513 12.221 -2.386 1.00 15.00 H new ATOM 0 HG22 THR A 452 0.547 12.925 -3.705 1.00 15.00 H new ATOM 0 HG23 THR A 452 -0.259 12.311 -2.241 1.00 15.00 H new ATOM 334 N ALA A 453 -1.574 8.562 -5.373 1.00 15.00 N ATOM 335 CA ALA A 453 -1.563 7.454 -6.336 1.00 15.00 C ATOM 336 C ALA A 453 -0.229 6.710 -6.299 1.00 15.00 C ATOM 337 O ALA A 453 0.214 6.150 -7.303 1.00 15.00 O ATOM 338 CB ALA A 453 -1.863 7.964 -7.741 1.00 15.00 C ATOM 0 H ALA A 453 -2.287 8.472 -4.649 1.00 15.00 H new ATOM 0 HA ALA A 453 -2.345 6.749 -6.054 1.00 15.00 H new ATOM 0 HB1 ALA A 453 -1.851 7.129 -8.442 1.00 15.00 H new ATOM 0 HB2 ALA A 453 -2.846 8.435 -7.755 1.00 15.00 H new ATOM 0 HB3 ALA A 453 -1.107 8.693 -8.032 1.00 15.00 H new ATOM 344 N GLU A 454 0.376 6.669 -5.121 1.00 15.00 N ATOM 345 CA GLU A 454 1.710 6.099 -4.954 1.00 15.00 C ATOM 346 C GLU A 454 1.652 4.841 -4.098 1.00 15.00 C ATOM 347 O GLU A 454 0.786 4.709 -3.236 1.00 15.00 O ATOM 348 CB GLU A 454 2.658 7.116 -4.309 1.00 15.00 C ATOM 349 CG GLU A 454 2.396 7.354 -2.831 1.00 15.00 C ATOM 350 CD GLU A 454 3.403 8.294 -2.206 1.00 15.00 C ATOM 351 OE1 GLU A 454 4.517 7.845 -1.884 1.00 15.00 O1- ATOM 352 OE2 GLU A 454 3.081 9.493 -2.046 1.00 15.00 O ATOM 0 H GLU A 454 -0.037 7.026 -4.259 1.00 15.00 H new ATOM 0 HA GLU A 454 2.089 5.840 -5.943 1.00 15.00 H new ATOM 0 HB2 GLU A 454 3.684 6.771 -4.435 1.00 15.00 H new ATOM 0 HB3 GLU A 454 2.573 8.064 -4.840 1.00 15.00 H new ATOM 0 HG2 GLU A 454 1.394 7.765 -2.705 1.00 15.00 H new ATOM 0 HG3 GLU A 454 2.418 6.400 -2.304 1.00 15.00 H new ATOM 359 N SER A 455 2.568 3.917 -4.331 1.00 15.00 N ATOM 360 CA SER A 455 2.641 2.726 -3.507 1.00 15.00 C ATOM 361 C SER A 455 3.568 2.972 -2.316 1.00 15.00 C ATOM 362 O SER A 455 4.782 3.102 -2.471 1.00 15.00 O ATOM 363 CB SER A 455 3.129 1.534 -4.334 1.00 15.00 C ATOM 364 OG SER A 455 4.388 1.805 -4.927 1.00 15.00 O ATOM 0 H SER A 455 3.264 3.968 -5.075 1.00 15.00 H new ATOM 0 HA SER A 455 1.644 2.494 -3.131 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.206 0.653 -3.697 1.00 15.00 H new ATOM 0 HB3 SER A 455 2.400 1.303 -5.111 1.00 15.00 H new ATOM 0 HG SER A 455 4.936 2.329 -4.306 1.00 15.00 H new ATOM 370 N THR A 456 2.973 3.076 -1.140 1.00 15.00 N ATOM 371 CA THR A 456 3.705 3.334 0.084 1.00 15.00 C ATOM 372 C THR A 456 4.069 2.018 0.768 1.00 15.00 C ATOM 373 O THR A 456 3.196 1.223 1.119 1.00 15.00 O ATOM 374 CB THR A 456 2.864 4.205 1.037 1.00 15.00 C ATOM 375 OG1 THR A 456 2.384 5.363 0.338 1.00 15.00 O ATOM 376 CG2 THR A 456 3.675 4.638 2.247 1.00 15.00 C ATOM 0 H THR A 456 1.966 2.983 -1.009 1.00 15.00 H new ATOM 0 HA THR A 456 4.621 3.869 -0.166 1.00 15.00 H new ATOM 0 HB THR A 456 2.021 3.609 1.387 1.00 15.00 H new ATOM 0 HG1 THR A 456 1.848 5.914 0.946 1.00 15.00 H new ATOM 0 HG21 THR A 456 3.054 5.251 2.901 1.00 15.00 H new ATOM 0 HG22 THR A 456 4.015 3.757 2.791 1.00 15.00 H new ATOM 0 HG23 THR A 456 4.538 5.217 1.918 1.00 15.00 H new ATOM 384 N TRP A 457 5.364 1.780 0.933 1.00 15.00 N ATOM 385 CA TRP A 457 5.841 0.539 1.533 1.00 15.00 C ATOM 386 C TRP A 457 6.309 0.773 2.965 1.00 15.00 C ATOM 387 O TRP A 457 6.759 -0.150 3.648 1.00 15.00 O ATOM 388 CB TRP A 457 6.963 -0.060 0.679 1.00 15.00 C ATOM 389 CG TRP A 457 6.498 -0.429 -0.698 1.00 15.00 C ATOM 390 CD1 TRP A 457 6.349 0.414 -1.759 1.00 15.00 C ATOM 391 CD2 TRP A 457 6.112 -1.728 -1.159 1.00 15.00 C ATOM 392 NE1 TRP A 457 5.883 -0.277 -2.850 1.00 15.00 N ATOM 393 CE2 TRP A 457 5.732 -1.596 -2.509 1.00 15.00 C ATOM 394 CE3 TRP A 457 6.053 -2.992 -0.563 1.00 15.00 C ATOM 395 CZ2 TRP A 457 5.291 -2.677 -3.267 1.00 15.00 C ATOM 396 CZ3 TRP A 457 5.618 -4.066 -1.317 1.00 15.00 C ATOM 397 CH2 TRP A 457 5.242 -3.904 -2.658 1.00 15.00 C ATOM 0 H TRP A 457 6.103 2.429 0.660 1.00 15.00 H new ATOM 0 HA TRP A 457 5.015 -0.172 1.567 1.00 15.00 H new ATOM 0 HB2 TRP A 457 7.781 0.657 0.604 1.00 15.00 H new ATOM 0 HB3 TRP A 457 7.360 -0.946 1.175 1.00 15.00 H new ATOM 0 HD1 TRP A 457 6.566 1.472 -1.744 1.00 15.00 H new ATOM 0 HE1 TRP A 457 5.682 0.126 -3.765 1.00 15.00 H new ATOM 0 HE3 TRP A 457 6.342 -3.127 0.469 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 4.998 -2.553 -4.299 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 5.567 -5.046 -0.866 1.00 15.00 H new ATOM 0 HH2 TRP A 457 4.907 -4.762 -3.222 1.00 15.00 H new ATOM 408 N GLU A 458 6.190 2.015 3.409 1.00 15.00 N ATOM 409 CA GLU A 458 6.492 2.381 4.784 1.00 15.00 C ATOM 410 C GLU A 458 5.239 2.203 5.635 1.00 15.00 C ATOM 411 O GLU A 458 4.144 2.540 5.194 1.00 15.00 O ATOM 412 CB GLU A 458 6.973 3.831 4.840 1.00 15.00 C ATOM 413 CG GLU A 458 8.142 4.111 3.911 1.00 15.00 C ATOM 414 CD GLU A 458 8.526 5.575 3.870 1.00 15.00 C ATOM 415 OE1 GLU A 458 7.698 6.397 3.430 1.00 15.00 O1- ATOM 416 OE2 GLU A 458 9.660 5.911 4.271 1.00 15.00 O ATOM 0 H GLU A 458 5.882 2.795 2.828 1.00 15.00 H new ATOM 0 HA GLU A 458 7.283 1.739 5.172 1.00 15.00 H new ATOM 0 HB2 GLU A 458 6.146 4.492 4.581 1.00 15.00 H new ATOM 0 HB3 GLU A 458 7.265 4.071 5.863 1.00 15.00 H new ATOM 0 HG2 GLU A 458 9.003 3.524 4.232 1.00 15.00 H new ATOM 0 HG3 GLU A 458 7.887 3.779 2.904 1.00 15.00 H new ATOM 423 N LYS A 459 5.410 1.691 6.849 1.00 15.00 N ATOM 424 CA LYS A 459 4.288 1.364 7.729 1.00 15.00 C ATOM 425 C LYS A 459 3.581 2.627 8.241 1.00 15.00 C ATOM 426 O LYS A 459 4.153 3.391 9.022 1.00 15.00 O ATOM 427 CB LYS A 459 4.802 0.523 8.907 1.00 15.00 C ATOM 428 CG LYS A 459 3.760 0.154 9.962 1.00 15.00 C ATOM 429 CD LYS A 459 2.743 -0.860 9.453 1.00 15.00 C ATOM 430 CE LYS A 459 1.444 -0.186 9.052 1.00 15.00 C ATOM 431 NZ LYS A 459 0.417 -1.155 8.592 1.00 15.00 N1+ ATOM 0 H LYS A 459 6.325 1.491 7.252 1.00 15.00 H new ATOM 0 HA LYS A 459 3.555 0.794 7.158 1.00 15.00 H new ATOM 0 HB2 LYS A 459 5.234 -0.397 8.512 1.00 15.00 H new ATOM 0 HB3 LYS A 459 5.609 1.070 9.395 1.00 15.00 H new ATOM 0 HG2 LYS A 459 4.264 -0.252 10.839 1.00 15.00 H new ATOM 0 HG3 LYS A 459 3.239 1.056 10.283 1.00 15.00 H new ATOM 0 HD2 LYS A 459 3.156 -1.395 8.598 1.00 15.00 H new ATOM 0 HD3 LYS A 459 2.546 -1.601 10.228 1.00 15.00 H new ATOM 0 HE2 LYS A 459 1.054 0.376 9.900 1.00 15.00 H new ATOM 0 HE3 LYS A 459 1.642 0.533 8.257 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -0.476 -0.654 8.411 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 0.740 -1.614 7.717 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 0.267 -1.876 9.326 1.00 15.00 H new ATOM 445 N PRO A 460 2.339 2.885 7.781 1.00 15.00 N ATOM 446 CA PRO A 460 1.500 3.946 8.309 1.00 15.00 C ATOM 447 C PRO A 460 0.561 3.430 9.397 1.00 15.00 C ATOM 448 O PRO A 460 -0.543 2.953 9.057 1.00 15.00 O ATOM 449 CB PRO A 460 0.703 4.398 7.080 1.00 15.00 C ATOM 450 CG PRO A 460 0.726 3.242 6.118 1.00 15.00 C ATOM 451 CD PRO A 460 1.658 2.192 6.680 1.00 15.00 C ATOM 0 HA PRO A 460 2.075 4.745 8.777 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -0.320 4.657 7.353 1.00 15.00 H new ATOM 0 HB3 PRO A 460 1.148 5.286 6.632 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -0.276 2.833 5.988 1.00 15.00 H new ATOM 0 HG3 PRO A 460 1.067 3.569 5.136 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.110 1.319 7.034 1.00 15.00 H new ATOM 0 HD3 PRO A 460 2.366 1.841 5.929 1.00 15.00 H new TER 459 PRO A 460