USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=12 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= -2.94! C(o=-2.7!,f=-15!) USER MOD Set 1.2: A 452 THR OG1 : rot -170:sc= 0.253 USER MOD Single : A 433 SER OG : rot 26:sc= 0.108 USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 440 THR OG1 : rot 180:sc= 0 USER MOD Single : A 444 LYS NZ :NH3+ -144:sc= 1.22 (180deg=1.03) USER MOD Single : A 445 THR OG1 : rot 180:sc= -0.609 USER MOD Single : A 446 TYR OH : rot 180:sc= -0.908 USER MOD Single : A 447 TYR OH : rot 180:sc= -0.0328 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN : amide:sc= -0.102 K(o=-0.1,f=-0.72) USER MOD Single : A 455 SER OG : rot 180:sc= 0.00153 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0 USER MOD Single : A 459 LYS NZ :NH3+ 161:sc= 1.01 (180deg=0.321) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 433 8.243 -1.796 7.086 1.00 15.00 N ATOM 2 CA SER A 433 9.053 -1.971 5.862 1.00 15.00 C ATOM 3 C SER A 433 8.287 -2.765 4.808 1.00 15.00 C ATOM 4 O SER A 433 8.681 -2.818 3.643 1.00 15.00 O ATOM 5 CB SER A 433 10.359 -2.688 6.207 1.00 15.00 C ATOM 6 OG SER A 433 11.072 -1.993 7.220 1.00 15.00 O ATOM 0 HA SER A 433 9.275 -0.986 5.452 1.00 15.00 H new ATOM 0 HB2 SER A 433 10.143 -3.703 6.541 1.00 15.00 H new ATOM 0 HB3 SER A 433 10.978 -2.771 5.314 1.00 15.00 H new ATOM 0 HG SER A 433 10.444 -1.471 7.763 1.00 15.00 H new ATOM 14 N GLU A 434 7.195 -3.389 5.226 1.00 15.00 N ATOM 15 CA GLU A 434 6.412 -4.232 4.340 1.00 15.00 C ATOM 16 C GLU A 434 5.225 -3.479 3.748 1.00 15.00 C ATOM 17 O GLU A 434 4.712 -3.855 2.691 1.00 15.00 O ATOM 18 CB GLU A 434 5.930 -5.494 5.074 1.00 15.00 C ATOM 19 CG GLU A 434 5.297 -5.234 6.437 1.00 15.00 C ATOM 20 CD GLU A 434 6.319 -5.066 7.547 1.00 15.00 C ATOM 21 OE1 GLU A 434 6.782 -3.925 7.775 1.00 15.00 O ATOM 22 OE2 GLU A 434 6.661 -6.073 8.202 1.00 15.00 O1- ATOM 0 H GLU A 434 6.832 -3.326 6.177 1.00 15.00 H new ATOM 0 HA GLU A 434 7.062 -4.530 3.517 1.00 15.00 H new ATOM 0 HB2 GLU A 434 5.205 -6.010 4.444 1.00 15.00 H new ATOM 0 HB3 GLU A 434 6.777 -6.168 5.204 1.00 15.00 H new ATOM 0 HG2 GLU A 434 4.681 -4.336 6.380 1.00 15.00 H new ATOM 0 HG3 GLU A 434 4.632 -6.061 6.686 1.00 15.00 H new ATOM 29 N TRP A 435 4.792 -2.421 4.425 1.00 15.00 N ATOM 30 CA TRP A 435 3.611 -1.682 3.998 1.00 15.00 C ATOM 31 C TRP A 435 4.010 -0.341 3.376 1.00 15.00 C ATOM 32 O TRP A 435 4.639 0.489 4.036 1.00 15.00 O ATOM 33 CB TRP A 435 2.674 -1.443 5.190 1.00 15.00 C ATOM 34 CG TRP A 435 2.335 -2.688 5.956 1.00 15.00 C ATOM 35 CD1 TRP A 435 2.291 -2.831 7.315 1.00 15.00 C ATOM 36 CD2 TRP A 435 2.013 -3.972 5.412 1.00 15.00 C ATOM 37 NE1 TRP A 435 1.946 -4.120 7.643 1.00 15.00 N ATOM 38 CE2 TRP A 435 1.773 -4.841 6.492 1.00 15.00 C ATOM 39 CE3 TRP A 435 1.901 -4.470 4.116 1.00 15.00 C ATOM 40 CZ2 TRP A 435 1.430 -6.179 6.311 1.00 15.00 C ATOM 41 CZ3 TRP A 435 1.566 -5.792 3.940 1.00 15.00 C ATOM 42 CH2 TRP A 435 1.334 -6.636 5.025 1.00 15.00 C ATOM 0 H TRP A 435 5.239 -2.058 5.267 1.00 15.00 H new ATOM 0 HA TRP A 435 3.090 -2.276 3.247 1.00 15.00 H new ATOM 0 HB2 TRP A 435 3.139 -0.727 5.867 1.00 15.00 H new ATOM 0 HB3 TRP A 435 1.752 -0.988 4.829 1.00 15.00 H new ATOM 0 HD1 TRP A 435 2.497 -2.045 8.027 1.00 15.00 H new ATOM 0 HE1 TRP A 435 1.837 -4.481 8.591 1.00 15.00 H new ATOM 0 HE3 TRP A 435 2.074 -3.829 3.264 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 1.247 -6.830 7.153 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 1.481 -6.186 2.938 1.00 15.00 H new ATOM 0 HH2 TRP A 435 1.074 -7.669 4.847 1.00 15.00 H new ATOM 53 N THR A 436 3.659 -0.126 2.113 1.00 15.00 N ATOM 54 CA THR A 436 3.959 1.129 1.448 1.00 15.00 C ATOM 55 C THR A 436 2.798 2.106 1.579 1.00 15.00 C ATOM 56 O THR A 436 1.747 1.911 0.971 1.00 15.00 O ATOM 57 CB THR A 436 4.262 0.908 -0.048 1.00 15.00 C ATOM 58 OG1 THR A 436 5.408 0.061 -0.193 1.00 15.00 O ATOM 59 CG2 THR A 436 4.503 2.231 -0.768 1.00 15.00 C ATOM 0 H THR A 436 3.167 -0.806 1.533 1.00 15.00 H new ATOM 0 HA THR A 436 4.841 1.547 1.934 1.00 15.00 H new ATOM 0 HB THR A 436 3.393 0.430 -0.501 1.00 15.00 H new ATOM 0 HG1 THR A 436 5.594 -0.077 -1.145 1.00 15.00 H new ATOM 0 HG21 THR A 436 4.714 2.040 -1.820 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.615 2.858 -0.684 1.00 15.00 H new ATOM 0 HG23 THR A 436 5.352 2.742 -0.315 1.00 15.00 H new ATOM 67 N GLU A 437 2.990 3.154 2.366 1.00 15.00 N ATOM 68 CA GLU A 437 1.991 4.206 2.478 1.00 15.00 C ATOM 69 C GLU A 437 2.283 5.257 1.415 1.00 15.00 C ATOM 70 O GLU A 437 3.106 6.149 1.632 1.00 15.00 O ATOM 71 CB GLU A 437 2.029 4.873 3.860 1.00 15.00 C ATOM 72 CG GLU A 437 2.181 3.921 5.038 1.00 15.00 C ATOM 73 CD GLU A 437 0.936 3.111 5.336 1.00 15.00 C ATOM 74 OE1 GLU A 437 -0.156 3.707 5.450 1.00 15.00 O1- ATOM 75 OE2 GLU A 437 1.051 1.879 5.492 1.00 15.00 O ATOM 0 H GLU A 437 3.825 3.298 2.934 1.00 15.00 H new ATOM 0 HA GLU A 437 1.003 3.767 2.341 1.00 15.00 H new ATOM 0 HB2 GLU A 437 2.855 5.584 3.880 1.00 15.00 H new ATOM 0 HB3 GLU A 437 1.112 5.447 3.994 1.00 15.00 H new ATOM 0 HG2 GLU A 437 3.007 3.239 4.837 1.00 15.00 H new ATOM 0 HG3 GLU A 437 2.450 4.495 5.925 1.00 15.00 H new ATOM 82 N ARG A 438 1.671 5.126 0.247 1.00 15.00 N ATOM 83 CA ARG A 438 1.970 6.026 -0.859 1.00 15.00 C ATOM 84 C ARG A 438 0.690 6.707 -1.358 1.00 15.00 C ATOM 85 O ARG A 438 -0.367 6.079 -1.383 1.00 15.00 O ATOM 86 CB ARG A 438 2.636 5.254 -2.004 1.00 15.00 C ATOM 87 CG ARG A 438 2.962 6.125 -3.208 1.00 15.00 C ATOM 88 CD ARG A 438 3.603 5.331 -4.333 1.00 15.00 C ATOM 89 NE ARG A 438 4.957 4.887 -4.007 1.00 15.00 N ATOM 90 CZ ARG A 438 5.975 4.939 -4.869 1.00 15.00 C ATOM 91 NH1 ARG A 438 5.778 5.401 -6.099 1.00 15.00 N1+ ATOM 92 NH2 ARG A 438 7.179 4.509 -4.511 1.00 15.00 N ATOM 0 H ARG A 438 0.971 4.413 0.041 1.00 15.00 H new ATOM 0 HA ARG A 438 2.657 6.794 -0.504 1.00 15.00 H new ATOM 0 HB2 ARG A 438 3.554 4.795 -1.637 1.00 15.00 H new ATOM 0 HB3 ARG A 438 1.978 4.444 -2.318 1.00 15.00 H new ATOM 0 HG2 ARG A 438 2.049 6.595 -3.572 1.00 15.00 H new ATOM 0 HG3 ARG A 438 3.634 6.927 -2.903 1.00 15.00 H new ATOM 0 HD2 ARG A 438 2.984 4.462 -4.558 1.00 15.00 H new ATOM 0 HD3 ARG A 438 3.633 5.944 -5.234 1.00 15.00 H new ATOM 0 HE ARG A 438 5.133 4.518 -3.072 1.00 15.00 H new ATOM 0 HH11 ARG A 438 4.850 5.715 -6.383 1.00 15.00 H new ATOM 0 HH12 ARG A 438 6.555 5.442 -6.759 1.00 15.00 H new ATOM 0 HH21 ARG A 438 7.330 4.137 -3.573 1.00 15.00 H new ATOM 0 HH22 ARG A 438 7.953 4.551 -5.174 1.00 15.00 H new ATOM 106 N LYS A 439 0.780 7.967 -1.796 1.00 15.00 N ATOM 107 CA LYS A 439 -0.396 8.698 -2.222 1.00 15.00 C ATOM 108 C LYS A 439 -0.262 9.133 -3.672 1.00 15.00 C ATOM 109 O LYS A 439 0.653 9.877 -4.030 1.00 15.00 O ATOM 110 CB LYS A 439 -0.623 9.916 -1.321 1.00 15.00 C ATOM 111 CG LYS A 439 -1.864 10.720 -1.679 1.00 15.00 C ATOM 112 CD LYS A 439 -2.049 11.905 -0.745 1.00 15.00 C ATOM 113 CE LYS A 439 -2.344 11.459 0.679 1.00 15.00 C ATOM 114 NZ LYS A 439 -2.525 12.614 1.594 1.00 15.00 N1+ ATOM 0 H LYS A 439 1.653 8.490 -1.861 1.00 15.00 H new ATOM 0 HA LYS A 439 -1.258 8.036 -2.140 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -0.704 9.582 -0.287 1.00 15.00 H new ATOM 0 HB3 LYS A 439 0.250 10.567 -1.378 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -1.785 11.074 -2.707 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -2.742 10.076 -1.630 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -1.149 12.520 -0.755 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -2.866 12.530 -1.107 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -3.244 10.844 0.688 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -1.527 10.834 1.040 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -2.724 12.268 2.554 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -1.657 13.187 1.605 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -3.321 13.197 1.264 1.00 15.00 H new ATOM 128 N THR A 440 -1.168 8.645 -4.498 1.00 15.00 N ATOM 129 CA THR A 440 -1.234 9.047 -5.894 1.00 15.00 C ATOM 130 C THR A 440 -2.147 10.262 -6.047 1.00 15.00 C ATOM 131 O THR A 440 -3.086 10.443 -5.262 1.00 15.00 O ATOM 132 CB THR A 440 -1.728 7.890 -6.795 1.00 15.00 C ATOM 133 OG1 THR A 440 -1.853 8.333 -8.151 1.00 15.00 O ATOM 134 CG2 THR A 440 -3.066 7.348 -6.314 1.00 15.00 C ATOM 0 H THR A 440 -1.876 7.963 -4.225 1.00 15.00 H new ATOM 0 HA THR A 440 -0.226 9.311 -6.215 1.00 15.00 H new ATOM 0 HB THR A 440 -0.989 7.090 -6.740 1.00 15.00 H new ATOM 0 HG1 THR A 440 -2.165 7.591 -8.710 1.00 15.00 H new ATOM 0 HG21 THR A 440 -3.386 6.537 -6.968 1.00 15.00 H new ATOM 0 HG22 THR A 440 -2.962 6.974 -5.295 1.00 15.00 H new ATOM 0 HG23 THR A 440 -3.810 8.145 -6.334 1.00 15.00 H new ATOM 142 N ALA A 441 -1.863 11.099 -7.047 1.00 15.00 N ATOM 143 CA ALA A 441 -2.608 12.340 -7.270 1.00 15.00 C ATOM 144 C ALA A 441 -4.080 12.079 -7.595 1.00 15.00 C ATOM 145 O ALA A 441 -4.874 13.012 -7.702 1.00 15.00 O ATOM 146 CB ALA A 441 -1.963 13.152 -8.381 1.00 15.00 C ATOM 0 H ALA A 441 -1.115 10.937 -7.721 1.00 15.00 H new ATOM 0 HA ALA A 441 -2.574 12.908 -6.340 1.00 15.00 H new ATOM 0 HB1 ALA A 441 -2.528 14.071 -8.535 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -0.938 13.398 -8.104 1.00 15.00 H new ATOM 0 HB3 ALA A 441 -1.960 12.570 -9.302 1.00 15.00 H new ATOM 152 N ASP A 442 -4.438 10.811 -7.752 1.00 15.00 N ATOM 153 CA ASP A 442 -5.831 10.420 -7.948 1.00 15.00 C ATOM 154 C ASP A 442 -6.623 10.627 -6.652 1.00 15.00 C ATOM 155 O ASP A 442 -7.849 10.524 -6.626 1.00 15.00 O ATOM 156 CB ASP A 442 -5.900 8.952 -8.392 1.00 15.00 C ATOM 157 CG ASP A 442 -7.298 8.514 -8.792 1.00 15.00 C ATOM 158 OD1 ASP A 442 -8.065 8.065 -7.914 1.00 15.00 O1- ATOM 159 OD2 ASP A 442 -7.636 8.605 -9.989 1.00 15.00 O ATOM 0 H ASP A 442 -3.780 10.031 -7.748 1.00 15.00 H new ATOM 0 HA ASP A 442 -6.273 11.043 -8.726 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -5.224 8.801 -9.234 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -5.545 8.316 -7.581 1.00 15.00 H new ATOM 164 N GLY A 443 -5.901 10.922 -5.578 1.00 15.00 N ATOM 165 CA GLY A 443 -6.530 11.143 -4.294 1.00 15.00 C ATOM 166 C GLY A 443 -6.659 9.858 -3.511 1.00 15.00 C ATOM 167 O GLY A 443 -7.560 9.709 -2.686 1.00 15.00 O ATOM 0 H GLY A 443 -4.885 11.012 -5.576 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -5.945 11.862 -3.721 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -7.517 11.580 -4.442 1.00 15.00 H new ATOM 171 N LYS A 444 -5.757 8.926 -3.776 1.00 15.00 N ATOM 172 CA LYS A 444 -5.816 7.616 -3.151 1.00 15.00 C ATOM 173 C LYS A 444 -4.510 7.296 -2.439 1.00 15.00 C ATOM 174 O LYS A 444 -3.449 7.226 -3.065 1.00 15.00 O ATOM 175 CB LYS A 444 -6.095 6.532 -4.197 1.00 15.00 C ATOM 176 CG LYS A 444 -7.310 6.801 -5.074 1.00 15.00 C ATOM 177 CD LYS A 444 -8.599 6.824 -4.271 1.00 15.00 C ATOM 178 CE LYS A 444 -9.803 7.105 -5.156 1.00 15.00 C ATOM 179 NZ LYS A 444 -9.736 8.452 -5.782 1.00 15.00 N1+ ATOM 0 H LYS A 444 -4.976 9.053 -4.420 1.00 15.00 H new ATOM 0 HA LYS A 444 -6.626 7.634 -2.422 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -5.218 6.426 -4.835 1.00 15.00 H new ATOM 0 HB3 LYS A 444 -6.235 5.579 -3.686 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -7.184 7.756 -5.584 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -7.377 6.034 -5.845 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -8.732 5.867 -3.767 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -8.531 7.586 -3.494 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -9.864 6.346 -5.936 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -10.714 7.026 -4.563 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -10.693 8.856 -5.839 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -9.132 9.073 -5.206 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -9.337 8.371 -6.739 1.00 15.00 H new ATOM 193 N THR A 445 -4.586 7.118 -1.133 1.00 15.00 N ATOM 194 CA THR A 445 -3.458 6.621 -0.374 1.00 15.00 C ATOM 195 C THR A 445 -3.529 5.100 -0.330 1.00 15.00 C ATOM 196 O THR A 445 -4.322 4.528 0.418 1.00 15.00 O ATOM 197 CB THR A 445 -3.454 7.182 1.059 1.00 15.00 C ATOM 198 OG1 THR A 445 -3.676 8.599 1.021 1.00 15.00 O ATOM 199 CG2 THR A 445 -2.129 6.891 1.751 1.00 15.00 C ATOM 0 H THR A 445 -5.419 7.311 -0.577 1.00 15.00 H new ATOM 0 HA THR A 445 -2.538 6.946 -0.861 1.00 15.00 H new ATOM 0 HB THR A 445 -4.252 6.698 1.622 1.00 15.00 H new ATOM 0 HG1 THR A 445 -3.675 8.955 1.934 1.00 15.00 H new ATOM 0 HG21 THR A 445 -2.150 7.297 2.762 1.00 15.00 H new ATOM 0 HG22 THR A 445 -1.971 5.813 1.796 1.00 15.00 H new ATOM 0 HG23 THR A 445 -1.317 7.354 1.191 1.00 15.00 H new ATOM 207 N TYR A 446 -2.738 4.441 -1.160 1.00 15.00 N ATOM 208 CA TYR A 446 -2.815 3.000 -1.263 1.00 15.00 C ATOM 209 C TYR A 446 -1.630 2.355 -0.582 1.00 15.00 C ATOM 210 O TYR A 446 -0.517 2.885 -0.613 1.00 15.00 O ATOM 211 CB TYR A 446 -2.918 2.549 -2.721 1.00 15.00 C ATOM 212 CG TYR A 446 -1.688 2.786 -3.574 1.00 15.00 C ATOM 213 CD1 TYR A 446 -1.496 3.987 -4.247 1.00 15.00 C ATOM 214 CD2 TYR A 446 -0.734 1.788 -3.733 1.00 15.00 C ATOM 215 CE1 TYR A 446 -0.389 4.185 -5.050 1.00 15.00 C ATOM 216 CE2 TYR A 446 0.377 1.979 -4.528 1.00 15.00 C ATOM 217 CZ TYR A 446 0.544 3.177 -5.186 1.00 15.00 C ATOM 218 OH TYR A 446 1.644 3.365 -5.990 1.00 15.00 O ATOM 0 H TYR A 446 -2.043 4.878 -1.765 1.00 15.00 H new ATOM 0 HA TYR A 446 -3.723 2.676 -0.754 1.00 15.00 H new ATOM 0 HB2 TYR A 446 -3.148 1.484 -2.736 1.00 15.00 H new ATOM 0 HB3 TYR A 446 -3.761 3.064 -3.182 1.00 15.00 H new ATOM 0 HD1 TYR A 446 -2.224 4.778 -4.141 1.00 15.00 H new ATOM 0 HD2 TYR A 446 -0.865 0.844 -3.224 1.00 15.00 H new ATOM 0 HE1 TYR A 446 -0.255 5.123 -5.568 1.00 15.00 H new ATOM 0 HE2 TYR A 446 1.111 1.194 -4.634 1.00 15.00 H new ATOM 0 HH TYR A 446 2.202 2.559 -5.975 1.00 15.00 H new ATOM 228 N TYR A 447 -1.874 1.205 0.016 1.00 15.00 N ATOM 229 CA TYR A 447 -0.862 0.532 0.791 1.00 15.00 C ATOM 230 C TYR A 447 -0.441 -0.744 0.077 1.00 15.00 C ATOM 231 O TYR A 447 -1.118 -1.770 0.144 1.00 15.00 O ATOM 232 CB TYR A 447 -1.396 0.232 2.193 1.00 15.00 C ATOM 233 CG TYR A 447 -2.419 1.251 2.655 1.00 15.00 C ATOM 234 CD1 TYR A 447 -2.052 2.556 2.970 1.00 15.00 C ATOM 235 CD2 TYR A 447 -3.761 0.909 2.746 1.00 15.00 C ATOM 236 CE1 TYR A 447 -2.999 3.486 3.363 1.00 15.00 C ATOM 237 CE2 TYR A 447 -4.709 1.829 3.140 1.00 15.00 C ATOM 238 CZ TYR A 447 -4.327 3.116 3.445 1.00 15.00 C ATOM 239 OH TYR A 447 -5.280 4.033 3.837 1.00 15.00 O ATOM 0 H TYR A 447 -2.770 0.719 -0.023 1.00 15.00 H new ATOM 0 HA TYR A 447 0.013 1.174 0.893 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -1.847 -0.760 2.202 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.565 0.211 2.898 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.014 2.847 2.907 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -4.069 -0.097 2.503 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -2.701 4.496 3.604 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -5.748 1.541 3.209 1.00 15.00 H new ATOM 0 HH TYR A 447 -6.162 3.607 3.840 1.00 15.00 H new ATOM 249 N TYR A 448 0.657 -0.672 -0.647 1.00 15.00 N ATOM 250 CA TYR A 448 1.128 -1.823 -1.391 1.00 15.00 C ATOM 251 C TYR A 448 2.064 -2.672 -0.534 1.00 15.00 C ATOM 252 O TYR A 448 2.980 -2.164 0.115 1.00 15.00 O ATOM 253 CB TYR A 448 1.842 -1.375 -2.670 1.00 15.00 C ATOM 254 CG TYR A 448 2.367 -2.527 -3.504 1.00 15.00 C ATOM 255 CD1 TYR A 448 1.496 -3.407 -4.136 1.00 15.00 C ATOM 256 CD2 TYR A 448 3.731 -2.735 -3.655 1.00 15.00 C ATOM 257 CE1 TYR A 448 1.971 -4.462 -4.892 1.00 15.00 C ATOM 258 CE2 TYR A 448 4.215 -3.786 -4.411 1.00 15.00 C ATOM 259 CZ TYR A 448 3.331 -4.648 -5.027 1.00 15.00 C ATOM 260 OH TYR A 448 3.807 -5.698 -5.780 1.00 15.00 O ATOM 0 H TYR A 448 1.236 0.163 -0.736 1.00 15.00 H new ATOM 0 HA TYR A 448 0.265 -2.430 -1.665 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.153 -0.784 -3.274 1.00 15.00 H new ATOM 0 HB3 TYR A 448 2.673 -0.722 -2.403 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.430 -3.264 -4.035 1.00 15.00 H new ATOM 0 HD2 TYR A 448 4.426 -2.064 -3.173 1.00 15.00 H new ATOM 0 HE1 TYR A 448 1.280 -5.138 -5.375 1.00 15.00 H new ATOM 0 HE2 TYR A 448 5.280 -3.932 -4.519 1.00 15.00 H new ATOM 0 HH TYR A 448 4.787 -5.687 -5.775 1.00 15.00 H new ATOM 270 N ASN A 449 1.820 -3.975 -0.567 1.00 15.00 N ATOM 271 CA ASN A 449 2.573 -4.955 0.192 1.00 15.00 C ATOM 272 C ASN A 449 3.755 -5.431 -0.637 1.00 15.00 C ATOM 273 O ASN A 449 3.579 -6.074 -1.675 1.00 15.00 O ATOM 274 CB ASN A 449 1.655 -6.139 0.526 1.00 15.00 C ATOM 275 CG ASN A 449 2.322 -7.243 1.325 1.00 15.00 C ATOM 276 OD1 ASN A 449 3.543 -7.368 1.358 1.00 15.00 O ATOM 277 ND2 ASN A 449 1.512 -8.079 1.952 1.00 15.00 N ATOM 0 H ASN A 449 1.078 -4.385 -1.134 1.00 15.00 H new ATOM 0 HA ASN A 449 2.942 -4.511 1.117 1.00 15.00 H new ATOM 0 HB2 ASN A 449 0.796 -5.770 1.086 1.00 15.00 H new ATOM 0 HB3 ASN A 449 1.273 -6.560 -0.404 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.897 -8.859 2.485 1.00 15.00 H new ATOM 0 HD22 ASN A 449 0.502 -7.944 1.903 1.00 15.00 H new ATOM 284 N ASN A 450 4.950 -5.137 -0.160 1.00 15.00 N ATOM 285 CA ASN A 450 6.161 -5.402 -0.921 1.00 15.00 C ATOM 286 C ASN A 450 6.717 -6.771 -0.557 1.00 15.00 C ATOM 287 O ASN A 450 7.687 -7.248 -1.145 1.00 15.00 O ATOM 288 CB ASN A 450 7.201 -4.309 -0.639 1.00 15.00 C ATOM 289 CG ASN A 450 8.428 -4.402 -1.531 1.00 15.00 C ATOM 290 OD1 ASN A 450 8.351 -4.846 -2.676 1.00 15.00 O ATOM 291 ND2 ASN A 450 9.571 -3.976 -1.014 1.00 15.00 N ATOM 0 H ASN A 450 5.110 -4.713 0.754 1.00 15.00 H new ATOM 0 HA ASN A 450 5.924 -5.396 -1.985 1.00 15.00 H new ATOM 0 HB2 ASN A 450 6.736 -3.332 -0.773 1.00 15.00 H new ATOM 0 HB3 ASN A 450 7.513 -4.374 0.404 1.00 15.00 H new ATOM 0 HD21 ASN A 450 10.426 -4.010 -1.569 1.00 15.00 H new ATOM 0 HD22 ASN A 450 9.596 -3.614 -0.061 1.00 15.00 H new ATOM 298 N ARG A 451 6.100 -7.405 0.426 1.00 15.00 N ATOM 299 CA ARG A 451 6.577 -8.695 0.902 1.00 15.00 C ATOM 300 C ARG A 451 5.698 -9.851 0.433 1.00 15.00 C ATOM 301 O ARG A 451 6.131 -11.001 0.424 1.00 15.00 O ATOM 302 CB ARG A 451 6.711 -8.690 2.426 1.00 15.00 C ATOM 303 CG ARG A 451 7.687 -7.638 2.953 1.00 15.00 C ATOM 304 CD ARG A 451 9.136 -7.921 2.557 1.00 15.00 C ATOM 305 NE ARG A 451 9.354 -7.848 1.108 1.00 15.00 N ATOM 306 CZ ARG A 451 10.555 -7.848 0.525 1.00 15.00 C ATOM 307 NH1 ARG A 451 11.659 -7.782 1.258 1.00 15.00 N1+ ATOM 308 NH2 ARG A 451 10.640 -7.874 -0.801 1.00 15.00 N ATOM 0 H ARG A 451 5.273 -7.052 0.908 1.00 15.00 H new ATOM 0 HA ARG A 451 7.563 -8.855 0.465 1.00 15.00 H new ATOM 0 HB2 ARG A 451 5.730 -8.516 2.868 1.00 15.00 H new ATOM 0 HB3 ARG A 451 7.039 -9.675 2.756 1.00 15.00 H new ATOM 0 HG2 ARG A 451 7.397 -6.658 2.574 1.00 15.00 H new ATOM 0 HG3 ARG A 451 7.614 -7.594 4.040 1.00 15.00 H new ATOM 0 HD2 ARG A 451 9.790 -7.205 3.055 1.00 15.00 H new ATOM 0 HD3 ARG A 451 9.418 -8.912 2.913 1.00 15.00 H new ATOM 0 HE ARG A 451 8.533 -7.794 0.506 1.00 15.00 H new ATOM 0 HH11 ARG A 451 11.594 -7.731 2.275 1.00 15.00 H new ATOM 0 HH12 ARG A 451 12.573 -7.783 0.805 1.00 15.00 H new ATOM 0 HH21 ARG A 451 9.791 -7.894 -1.366 1.00 15.00 H new ATOM 0 HH22 ARG A 451 11.554 -7.874 -1.254 1.00 15.00 H new ATOM 322 N THR A 452 4.461 -9.556 0.071 1.00 15.00 N ATOM 323 CA THR A 452 3.558 -10.578 -0.435 1.00 15.00 C ATOM 324 C THR A 452 3.093 -10.243 -1.859 1.00 15.00 C ATOM 325 O THR A 452 2.327 -10.997 -2.463 1.00 15.00 O ATOM 326 CB THR A 452 2.334 -10.733 0.495 1.00 15.00 C ATOM 327 OG1 THR A 452 2.759 -10.689 1.868 1.00 15.00 O ATOM 328 CG2 THR A 452 1.610 -12.048 0.245 1.00 15.00 C ATOM 0 H THR A 452 4.059 -8.620 0.117 1.00 15.00 H new ATOM 0 HA THR A 452 4.103 -11.521 -0.460 1.00 15.00 H new ATOM 0 HB THR A 452 1.649 -9.912 0.284 1.00 15.00 H new ATOM 0 HG1 THR A 452 2.013 -10.943 2.450 1.00 15.00 H new ATOM 0 HG21 THR A 452 0.754 -12.125 0.916 1.00 15.00 H new ATOM 0 HG22 THR A 452 1.265 -12.083 -0.789 1.00 15.00 H new ATOM 0 HG23 THR A 452 2.291 -12.879 0.429 1.00 15.00 H new ATOM 336 N LEU A 453 3.568 -9.104 -2.388 1.00 15.00 N ATOM 337 CA LEU A 453 3.151 -8.624 -3.715 1.00 15.00 C ATOM 338 C LEU A 453 1.642 -8.393 -3.730 1.00 15.00 C ATOM 339 O LEU A 453 0.983 -8.494 -4.763 1.00 15.00 O ATOM 340 CB LEU A 453 3.557 -9.627 -4.803 1.00 15.00 C ATOM 341 CG LEU A 453 5.065 -9.856 -4.946 1.00 15.00 C ATOM 342 CD1 LEU A 453 5.347 -10.892 -6.023 1.00 15.00 C ATOM 343 CD2 LEU A 453 5.777 -8.548 -5.262 1.00 15.00 C ATOM 0 H LEU A 453 4.241 -8.499 -1.917 1.00 15.00 H new ATOM 0 HA LEU A 453 3.653 -7.679 -3.924 1.00 15.00 H new ATOM 0 HB2 LEU A 453 3.079 -10.583 -4.591 1.00 15.00 H new ATOM 0 HB3 LEU A 453 3.166 -9.280 -5.759 1.00 15.00 H new ATOM 0 HG LEU A 453 5.447 -10.234 -3.998 1.00 15.00 H new ATOM 0 HD11 LEU A 453 6.423 -11.042 -6.111 1.00 15.00 H new ATOM 0 HD12 LEU A 453 4.870 -11.835 -5.755 1.00 15.00 H new ATOM 0 HD13 LEU A 453 4.950 -10.543 -6.976 1.00 15.00 H new ATOM 0 HD21 LEU A 453 6.847 -8.731 -5.360 1.00 15.00 H new ATOM 0 HD22 LEU A 453 5.391 -8.140 -6.197 1.00 15.00 H new ATOM 0 HD23 LEU A 453 5.603 -7.835 -4.456 1.00 15.00 H new ATOM 355 N GLU A 454 1.131 -8.013 -2.574 1.00 15.00 N ATOM 356 CA GLU A 454 -0.296 -7.884 -2.341 1.00 15.00 C ATOM 357 C GLU A 454 -0.700 -6.413 -2.400 1.00 15.00 C ATOM 358 O GLU A 454 0.094 -5.542 -2.079 1.00 15.00 O ATOM 359 CB GLU A 454 -0.606 -8.486 -0.963 1.00 15.00 C ATOM 360 CG GLU A 454 -2.043 -8.334 -0.500 1.00 15.00 C ATOM 361 CD GLU A 454 -2.271 -8.960 0.859 1.00 15.00 C ATOM 362 OE1 GLU A 454 -1.541 -8.607 1.814 1.00 15.00 O ATOM 363 OE2 GLU A 454 -3.180 -9.808 0.985 1.00 15.00 O1- ATOM 0 H GLU A 454 1.702 -7.782 -1.761 1.00 15.00 H new ATOM 0 HA GLU A 454 -0.863 -8.413 -3.107 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -0.358 -9.547 -0.984 1.00 15.00 H new ATOM 0 HB3 GLU A 454 0.048 -8.020 -0.225 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -2.301 -7.276 -0.459 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.709 -8.796 -1.228 1.00 15.00 H new ATOM 370 N SER A 455 -1.918 -6.131 -2.817 1.00 15.00 N ATOM 371 CA SER A 455 -2.410 -4.764 -2.818 1.00 15.00 C ATOM 372 C SER A 455 -3.497 -4.588 -1.759 1.00 15.00 C ATOM 373 O SER A 455 -4.606 -5.099 -1.901 1.00 15.00 O ATOM 374 CB SER A 455 -2.915 -4.389 -4.212 1.00 15.00 C ATOM 375 OG SER A 455 -3.577 -5.482 -4.830 1.00 15.00 O ATOM 0 H SER A 455 -2.584 -6.824 -3.158 1.00 15.00 H new ATOM 0 HA SER A 455 -1.592 -4.089 -2.565 1.00 15.00 H new ATOM 0 HB2 SER A 455 -3.597 -3.542 -4.139 1.00 15.00 H new ATOM 0 HB3 SER A 455 -2.077 -4.071 -4.832 1.00 15.00 H new ATOM 0 HG SER A 455 -3.891 -5.214 -5.719 1.00 15.00 H new ATOM 381 N THR A 456 -3.164 -3.881 -0.685 1.00 15.00 N ATOM 382 CA THR A 456 -4.073 -3.718 0.440 1.00 15.00 C ATOM 383 C THR A 456 -4.511 -2.260 0.554 1.00 15.00 C ATOM 384 O THR A 456 -3.687 -1.362 0.678 1.00 15.00 O ATOM 385 CB THR A 456 -3.395 -4.174 1.749 1.00 15.00 C ATOM 386 OG1 THR A 456 -2.803 -5.468 1.566 1.00 15.00 O ATOM 387 CG2 THR A 456 -4.392 -4.238 2.893 1.00 15.00 C ATOM 0 H THR A 456 -2.266 -3.410 -0.571 1.00 15.00 H new ATOM 0 HA THR A 456 -4.953 -4.338 0.270 1.00 15.00 H new ATOM 0 HB THR A 456 -2.626 -3.444 2.000 1.00 15.00 H new ATOM 0 HG1 THR A 456 -2.373 -5.752 2.400 1.00 15.00 H new ATOM 0 HG21 THR A 456 -3.884 -4.562 3.801 1.00 15.00 H new ATOM 0 HG22 THR A 456 -4.826 -3.251 3.053 1.00 15.00 H new ATOM 0 HG23 THR A 456 -5.183 -4.947 2.647 1.00 15.00 H new ATOM 395 N TRP A 457 -5.809 -2.016 0.487 1.00 15.00 N ATOM 396 CA TRP A 457 -6.307 -0.647 0.455 1.00 15.00 C ATOM 397 C TRP A 457 -7.096 -0.313 1.718 1.00 15.00 C ATOM 398 O TRP A 457 -7.653 0.776 1.855 1.00 15.00 O ATOM 399 CB TRP A 457 -7.112 -0.422 -0.833 1.00 15.00 C ATOM 400 CG TRP A 457 -6.215 -0.438 -2.046 1.00 15.00 C ATOM 401 CD1 TRP A 457 -5.374 -1.450 -2.421 1.00 15.00 C ATOM 402 CD2 TRP A 457 -6.052 0.593 -3.031 1.00 15.00 C ATOM 403 NE1 TRP A 457 -4.674 -1.096 -3.543 1.00 15.00 N ATOM 404 CE2 TRP A 457 -5.077 0.143 -3.943 1.00 15.00 C ATOM 405 CE3 TRP A 457 -6.625 1.854 -3.231 1.00 15.00 C ATOM 406 CZ2 TRP A 457 -4.657 0.900 -5.026 1.00 15.00 C ATOM 407 CZ3 TRP A 457 -6.210 2.607 -4.317 1.00 15.00 C ATOM 408 CH2 TRP A 457 -5.232 2.130 -5.201 1.00 15.00 C ATOM 0 H TRP A 457 -6.531 -2.736 0.454 1.00 15.00 H new ATOM 0 HA TRP A 457 -5.465 0.045 0.442 1.00 15.00 H new ATOM 0 HB2 TRP A 457 -7.873 -1.197 -0.930 1.00 15.00 H new ATOM 0 HB3 TRP A 457 -7.635 0.533 -0.776 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -5.276 -2.394 -1.905 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -3.966 -1.667 -4.005 1.00 15.00 H new ATOM 0 HE3 TRP A 457 -7.375 2.232 -2.553 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.903 0.533 -5.707 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -6.648 3.580 -4.486 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -4.927 2.744 -6.035 1.00 15.00 H new ATOM 419 N GLU A 458 -7.091 -1.252 2.653 1.00 15.00 N ATOM 420 CA GLU A 458 -7.610 -1.031 3.998 1.00 15.00 C ATOM 421 C GLU A 458 -6.461 -1.175 4.995 1.00 15.00 C ATOM 422 O GLU A 458 -5.757 -2.180 4.973 1.00 15.00 O ATOM 423 CB GLU A 458 -8.705 -2.053 4.328 1.00 15.00 C ATOM 424 CG GLU A 458 -9.879 -2.045 3.361 1.00 15.00 C ATOM 425 CD GLU A 458 -10.603 -0.717 3.334 1.00 15.00 C ATOM 426 OE1 GLU A 458 -11.078 -0.272 4.396 1.00 15.00 O ATOM 427 OE2 GLU A 458 -10.708 -0.115 2.246 1.00 15.00 O1- ATOM 0 H GLU A 458 -6.726 -2.192 2.501 1.00 15.00 H new ATOM 0 HA GLU A 458 -8.041 -0.032 4.058 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -8.264 -3.050 4.338 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -9.076 -1.858 5.334 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -9.521 -2.279 2.359 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -10.580 -2.831 3.641 1.00 15.00 H new ATOM 434 N LYS A 459 -6.259 -0.177 5.853 1.00 15.00 N ATOM 435 CA LYS A 459 -5.158 -0.219 6.822 1.00 15.00 C ATOM 436 C LYS A 459 -5.440 -1.196 7.962 1.00 15.00 C ATOM 437 O LYS A 459 -6.398 -1.008 8.712 1.00 15.00 O ATOM 438 CB LYS A 459 -4.883 1.160 7.424 1.00 15.00 C ATOM 439 CG LYS A 459 -4.270 2.141 6.446 1.00 15.00 C ATOM 440 CD LYS A 459 -3.672 3.354 7.146 1.00 15.00 C ATOM 441 CE LYS A 459 -2.496 2.972 8.036 1.00 15.00 C ATOM 442 NZ LYS A 459 -1.426 2.258 7.285 1.00 15.00 N1+ ATOM 0 H LYS A 459 -6.835 0.664 5.900 1.00 15.00 H new ATOM 0 HA LYS A 459 -4.283 -0.556 6.266 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -5.817 1.574 7.803 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -4.215 1.047 8.278 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -3.495 1.638 5.868 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -5.032 2.470 5.739 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -3.343 4.078 6.401 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -4.439 3.841 7.747 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -2.080 3.871 8.490 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -2.850 2.339 8.850 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -0.536 2.302 7.822 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -1.700 1.264 7.151 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -1.293 2.709 6.357 1.00 15.00 H new ATOM 456 N PRO A 460 -4.618 -2.253 8.103 1.00 15.00 N ATOM 457 CA PRO A 460 -4.651 -3.122 9.283 1.00 15.00 C ATOM 458 C PRO A 460 -4.379 -2.339 10.564 1.00 15.00 C ATOM 459 O PRO A 460 -5.311 -2.172 11.377 1.00 15.00 O ATOM 460 CB PRO A 460 -3.521 -4.129 9.040 1.00 15.00 C ATOM 461 CG PRO A 460 -3.266 -4.093 7.575 1.00 15.00 C ATOM 462 CD PRO A 460 -3.622 -2.710 7.113 1.00 15.00 C ATOM 463 OXT PRO A 460 -3.232 -1.878 10.747 1.00 15.00 O ATOM 0 HA PRO A 460 -5.627 -3.589 9.412 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -2.627 -3.858 9.601 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -3.810 -5.129 9.364 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -2.222 -4.318 7.358 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -3.867 -4.841 7.058 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -2.749 -2.058 7.094 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -4.036 -2.719 6.105 1.00 15.00 H new TER 471 PRO A 460