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= -1.66! C(o=-1.7!,f=-11!) USER MOD Set 1.2: A 452 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 439 LYS NZ :NH3+ -145:sc= -2.06! (180deg=-4.27!) USER MOD Set 2.2: A 445 THR OG1 : rot 180:sc= -0.0104 USER MOD Single : A 433 SER OG : rot 28:sc= 0.061 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+ 150:sc= 1.24 (180deg=0.826) USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 447 TYR OH : rot 180:sc= -0.108 USER MOD Single : A 448 TYR OH : rot 150:sc= 0 USER MOD Single : A 450 ASN : amide:sc= -0.015 X(o=-0.015,f=-0.01) USER MOD Single : A 455 SER OG : rot -40:sc= 0.143 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0 USER MOD Single : A 459 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0418) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 433 10.227 -0.528 4.720 1.00 15.00 N ATOM 2 CA SER A 433 8.793 -0.433 5.059 1.00 15.00 C ATOM 3 C SER A 433 8.079 -1.728 4.687 1.00 15.00 C ATOM 4 O SER A 433 8.150 -2.175 3.541 1.00 15.00 O ATOM 5 CB SER A 433 8.160 0.743 4.315 1.00 15.00 C ATOM 6 OG SER A 433 8.790 1.966 4.661 1.00 15.00 O ATOM 0 HA SER A 433 8.694 -0.272 6.132 1.00 15.00 H new ATOM 0 HB2 SER A 433 8.238 0.582 3.240 1.00 15.00 H new ATOM 0 HB3 SER A 433 7.098 0.798 4.552 1.00 15.00 H new ATOM 0 HG SER A 433 9.720 1.794 4.917 1.00 15.00 H new ATOM 14 N GLU A 434 7.405 -2.331 5.660 1.00 15.00 N ATOM 15 CA GLU A 434 6.654 -3.555 5.419 1.00 15.00 C ATOM 16 C GLU A 434 5.444 -3.243 4.545 1.00 15.00 C ATOM 17 O GLU A 434 5.207 -3.894 3.525 1.00 15.00 O ATOM 18 CB GLU A 434 6.212 -4.187 6.745 1.00 15.00 C ATOM 19 CG GLU A 434 5.689 -5.608 6.597 1.00 15.00 C ATOM 20 CD GLU A 434 6.776 -6.603 6.229 1.00 15.00 C ATOM 21 OE1 GLU A 434 7.456 -6.401 5.202 1.00 15.00 O ATOM 22 OE2 GLU A 434 6.940 -7.604 6.955 1.00 15.00 O1- ATOM 0 H GLU A 434 7.364 -1.992 6.621 1.00 15.00 H new ATOM 0 HA GLU A 434 7.294 -4.271 4.903 1.00 15.00 H new ATOM 0 HB2 GLU A 434 7.055 -4.189 7.436 1.00 15.00 H new ATOM 0 HB3 GLU A 434 5.435 -3.567 7.192 1.00 15.00 H new ATOM 0 HG2 GLU A 434 5.222 -5.917 7.532 1.00 15.00 H new ATOM 0 HG3 GLU A 434 4.913 -5.626 5.832 1.00 15.00 H new ATOM 29 N TRP A 435 4.689 -2.238 4.958 1.00 15.00 N ATOM 30 CA TRP A 435 3.585 -1.732 4.166 1.00 15.00 C ATOM 31 C TRP A 435 3.957 -0.350 3.640 1.00 15.00 C ATOM 32 O TRP A 435 4.376 0.513 4.410 1.00 15.00 O ATOM 33 CB TRP A 435 2.311 -1.636 5.012 1.00 15.00 C ATOM 34 CG TRP A 435 2.013 -2.873 5.812 1.00 15.00 C ATOM 35 CD1 TRP A 435 1.956 -2.971 7.173 1.00 15.00 C ATOM 36 CD2 TRP A 435 1.737 -4.186 5.306 1.00 15.00 C ATOM 37 NE1 TRP A 435 1.655 -4.259 7.542 1.00 15.00 N ATOM 38 CE2 TRP A 435 1.517 -5.024 6.417 1.00 15.00 C ATOM 39 CE3 TRP A 435 1.652 -4.734 4.027 1.00 15.00 C ATOM 40 CZ2 TRP A 435 1.218 -6.379 6.282 1.00 15.00 C ATOM 41 CZ3 TRP A 435 1.358 -6.077 3.897 1.00 15.00 C ATOM 42 CH2 TRP A 435 1.142 -6.886 5.015 1.00 15.00 C ATOM 0 H TRP A 435 4.824 -1.754 5.846 1.00 15.00 H new ATOM 0 HA TRP A 435 3.394 -2.414 3.337 1.00 15.00 H new ATOM 0 HB2 TRP A 435 2.402 -0.789 5.692 1.00 15.00 H new ATOM 0 HB3 TRP A 435 1.466 -1.428 4.355 1.00 15.00 H new ATOM 0 HD1 TRP A 435 2.123 -2.154 7.859 1.00 15.00 H new ATOM 0 HE1 TRP A 435 1.551 -4.591 8.501 1.00 15.00 H new ATOM 0 HE3 TRP A 435 1.813 -4.119 3.154 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 1.053 -7.005 7.146 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 1.294 -6.511 2.910 1.00 15.00 H new ATOM 0 HH2 TRP A 435 0.911 -7.932 4.876 1.00 15.00 H new ATOM 53 N THR A 436 3.805 -0.133 2.344 1.00 15.00 N ATOM 54 CA THR A 436 4.173 1.142 1.752 1.00 15.00 C ATOM 55 C THR A 436 2.998 2.110 1.775 1.00 15.00 C ATOM 56 O THR A 436 2.056 1.973 0.992 1.00 15.00 O ATOM 57 CB THR A 436 4.666 0.965 0.298 1.00 15.00 C ATOM 58 OG1 THR A 436 5.822 0.113 0.270 1.00 15.00 O ATOM 59 CG2 THR A 436 4.999 2.313 -0.340 1.00 15.00 C ATOM 0 H THR A 436 3.432 -0.818 1.686 1.00 15.00 H new ATOM 0 HA THR A 436 4.987 1.553 2.350 1.00 15.00 H new ATOM 0 HB THR A 436 3.863 0.504 -0.277 1.00 15.00 H new ATOM 0 HG1 THR A 436 6.126 0.005 -0.655 1.00 15.00 H new ATOM 0 HG21 THR A 436 5.343 2.157 -1.362 1.00 15.00 H new ATOM 0 HG22 THR A 436 4.108 2.941 -0.349 1.00 15.00 H new ATOM 0 HG23 THR A 436 5.784 2.804 0.236 1.00 15.00 H new ATOM 67 N GLU A 437 3.047 3.072 2.686 1.00 15.00 N ATOM 68 CA GLU A 437 2.017 4.096 2.766 1.00 15.00 C ATOM 69 C GLU A 437 2.409 5.265 1.881 1.00 15.00 C ATOM 70 O GLU A 437 3.289 6.057 2.233 1.00 15.00 O ATOM 71 CB GLU A 437 1.819 4.597 4.202 1.00 15.00 C ATOM 72 CG GLU A 437 2.117 3.563 5.274 1.00 15.00 C ATOM 73 CD GLU A 437 3.550 3.647 5.764 1.00 15.00 C ATOM 74 OE1 GLU A 437 4.476 3.694 4.924 1.00 15.00 O1- ATOM 75 OE2 GLU A 437 3.754 3.693 6.996 1.00 15.00 O ATOM 0 H GLU A 437 3.789 3.164 3.380 1.00 15.00 H new ATOM 0 HA GLU A 437 1.078 3.655 2.432 1.00 15.00 H new ATOM 0 HB2 GLU A 437 2.459 5.464 4.363 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.789 4.935 4.317 1.00 15.00 H new ATOM 0 HG2 GLU A 437 1.438 3.706 6.114 1.00 15.00 H new ATOM 0 HG3 GLU A 437 1.928 2.565 4.878 1.00 15.00 H new ATOM 82 N ARG A 438 1.792 5.354 0.721 1.00 15.00 N ATOM 83 CA ARG A 438 2.119 6.394 -0.233 1.00 15.00 C ATOM 84 C ARG A 438 0.841 6.845 -0.939 1.00 15.00 C ATOM 85 O ARG A 438 -0.016 6.011 -1.232 1.00 15.00 O ATOM 86 CB ARG A 438 3.134 5.848 -1.241 1.00 15.00 C ATOM 87 CG ARG A 438 3.635 6.871 -2.242 1.00 15.00 C ATOM 88 CD ARG A 438 4.845 6.343 -2.994 1.00 15.00 C ATOM 89 NE ARG A 438 5.951 6.046 -2.084 1.00 15.00 N ATOM 90 CZ ARG A 438 6.929 5.181 -2.338 1.00 15.00 C ATOM 91 NH1 ARG A 438 6.960 4.506 -3.480 1.00 15.00 N1+ ATOM 92 NH2 ARG A 438 7.881 4.980 -1.440 1.00 15.00 N ATOM 0 H ARG A 438 1.058 4.716 0.415 1.00 15.00 H new ATOM 0 HA ARG A 438 2.558 7.252 0.275 1.00 15.00 H new ATOM 0 HB2 ARG A 438 3.987 5.443 -0.696 1.00 15.00 H new ATOM 0 HB3 ARG A 438 2.679 5.019 -1.784 1.00 15.00 H new ATOM 0 HG2 ARG A 438 2.841 7.115 -2.948 1.00 15.00 H new ATOM 0 HG3 ARG A 438 3.897 7.794 -1.725 1.00 15.00 H new ATOM 0 HD2 ARG A 438 4.570 5.441 -3.541 1.00 15.00 H new ATOM 0 HD3 ARG A 438 5.166 7.078 -3.732 1.00 15.00 H new ATOM 0 HE ARG A 438 5.974 6.537 -1.191 1.00 15.00 H new ATOM 0 HH11 ARG A 438 6.228 4.647 -4.176 1.00 15.00 H new ATOM 0 HH12 ARG A 438 7.716 3.846 -3.662 1.00 15.00 H new ATOM 0 HH21 ARG A 438 7.863 5.488 -0.556 1.00 15.00 H new ATOM 0 HH22 ARG A 438 8.632 4.317 -1.633 1.00 15.00 H new ATOM 106 N LYS A 439 0.690 8.137 -1.231 1.00 15.00 N ATOM 107 CA LYS A 439 -0.527 8.589 -1.867 1.00 15.00 C ATOM 108 C LYS A 439 -0.308 8.836 -3.345 1.00 15.00 C ATOM 109 O LYS A 439 0.558 9.613 -3.754 1.00 15.00 O ATOM 110 CB LYS A 439 -1.117 9.821 -1.169 1.00 15.00 C ATOM 111 CG LYS A 439 -0.173 11.003 -1.037 1.00 15.00 C ATOM 112 CD LYS A 439 -0.861 12.206 -0.397 1.00 15.00 C ATOM 113 CE LYS A 439 -1.060 12.039 1.110 1.00 15.00 C ATOM 114 NZ LYS A 439 -2.042 10.972 1.459 1.00 15.00 N1+ ATOM 0 H LYS A 439 1.379 8.864 -1.040 1.00 15.00 H new ATOM 0 HA LYS A 439 -1.262 7.790 -1.768 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -2.001 10.142 -1.720 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -1.450 9.530 -0.173 1.00 15.00 H new ATOM 0 HG2 LYS A 439 0.689 10.715 -0.436 1.00 15.00 H new ATOM 0 HG3 LYS A 439 0.203 11.280 -2.022 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -0.267 13.101 -0.584 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -1.830 12.361 -0.872 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -0.101 11.806 1.573 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -1.397 12.986 1.532 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -2.573 11.253 2.308 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -2.702 10.835 0.667 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -1.536 10.083 1.646 1.00 15.00 H new ATOM 128 N THR A 440 -1.110 8.150 -4.130 1.00 15.00 N ATOM 129 CA THR A 440 -1.071 8.243 -5.574 1.00 15.00 C ATOM 130 C THR A 440 -2.007 9.349 -6.045 1.00 15.00 C ATOM 131 O THR A 440 -3.001 9.655 -5.376 1.00 15.00 O ATOM 132 CB THR A 440 -1.463 6.901 -6.230 1.00 15.00 C ATOM 133 OG1 THR A 440 -1.453 7.012 -7.656 1.00 15.00 O ATOM 134 CG2 THR A 440 -2.837 6.445 -5.763 1.00 15.00 C ATOM 0 H THR A 440 -1.817 7.504 -3.779 1.00 15.00 H new ATOM 0 HA THR A 440 -0.050 8.479 -5.875 1.00 15.00 H new ATOM 0 HB THR A 440 -0.725 6.158 -5.926 1.00 15.00 H new ATOM 0 HG1 THR A 440 -1.702 6.151 -8.053 1.00 15.00 H new ATOM 0 HG21 THR A 440 -3.088 5.498 -6.240 1.00 15.00 H new ATOM 0 HG22 THR A 440 -2.829 6.315 -4.681 1.00 15.00 H new ATOM 0 HG23 THR A 440 -3.580 7.195 -6.033 1.00 15.00 H new ATOM 142 N ALA A 441 -1.666 9.966 -7.178 1.00 15.00 N ATOM 143 CA ALA A 441 -2.430 11.089 -7.727 1.00 15.00 C ATOM 144 C ALA A 441 -3.879 10.709 -8.037 1.00 15.00 C ATOM 145 O ALA A 441 -4.678 11.556 -8.438 1.00 15.00 O ATOM 146 CB ALA A 441 -1.749 11.619 -8.979 1.00 15.00 C ATOM 0 H ALA A 441 -0.856 9.703 -7.739 1.00 15.00 H new ATOM 0 HA ALA A 441 -2.456 11.868 -6.965 1.00 15.00 H new ATOM 0 HB1 ALA A 441 -2.324 12.454 -9.380 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -0.743 11.957 -8.730 1.00 15.00 H new ATOM 0 HB3 ALA A 441 -1.691 10.826 -9.725 1.00 15.00 H new ATOM 152 N ASP A 442 -4.213 9.436 -7.847 1.00 15.00 N ATOM 153 CA ASP A 442 -5.594 8.972 -7.934 1.00 15.00 C ATOM 154 C ASP A 442 -6.415 9.552 -6.779 1.00 15.00 C ATOM 155 O ASP A 442 -7.645 9.501 -6.776 1.00 15.00 O ATOM 156 CB ASP A 442 -5.632 7.442 -7.897 1.00 15.00 C ATOM 157 CG ASP A 442 -7.009 6.873 -8.171 1.00 15.00 C ATOM 158 OD1 ASP A 442 -7.380 6.763 -9.359 1.00 15.00 O1- ATOM 159 OD2 ASP A 442 -7.718 6.524 -7.209 1.00 15.00 O ATOM 0 H ASP A 442 -3.539 8.702 -7.630 1.00 15.00 H new ATOM 0 HA ASP A 442 -6.027 9.312 -8.875 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -4.931 7.050 -8.633 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -5.292 7.100 -6.919 1.00 15.00 H new ATOM 164 N GLY A 443 -5.712 10.110 -5.798 1.00 15.00 N ATOM 165 CA GLY A 443 -6.360 10.721 -4.655 1.00 15.00 C ATOM 166 C GLY A 443 -6.580 9.738 -3.526 1.00 15.00 C ATOM 167 O GLY A 443 -7.541 9.857 -2.768 1.00 15.00 O ATOM 0 H GLY A 443 -4.693 10.149 -5.777 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -5.752 11.552 -4.297 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -7.319 11.137 -4.963 1.00 15.00 H new ATOM 171 N LYS A 444 -5.681 8.769 -3.409 1.00 15.00 N ATOM 172 CA LYS A 444 -5.827 7.709 -2.417 1.00 15.00 C ATOM 173 C LYS A 444 -4.488 7.351 -1.783 1.00 15.00 C ATOM 174 O LYS A 444 -3.458 7.297 -2.461 1.00 15.00 O ATOM 175 CB LYS A 444 -6.417 6.458 -3.070 1.00 15.00 C ATOM 176 CG LYS A 444 -7.849 6.616 -3.557 1.00 15.00 C ATOM 177 CD LYS A 444 -8.347 5.335 -4.201 1.00 15.00 C ATOM 178 CE LYS A 444 -9.767 5.477 -4.719 1.00 15.00 C ATOM 179 NZ LYS A 444 -9.888 6.578 -5.706 1.00 15.00 N1+ ATOM 0 H LYS A 444 -4.844 8.694 -3.987 1.00 15.00 H new ATOM 0 HA LYS A 444 -6.495 8.077 -1.638 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -5.789 6.174 -3.914 1.00 15.00 H new ATOM 0 HB3 LYS A 444 -6.379 5.637 -2.354 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -8.495 6.882 -2.720 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -7.905 7.434 -4.275 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -7.686 5.061 -5.024 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -8.305 4.523 -3.475 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -10.081 4.540 -5.180 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -10.442 5.663 -3.883 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -10.643 6.354 -6.385 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -10.118 7.464 -5.212 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -8.988 6.689 -6.214 1.00 15.00 H new ATOM 193 N THR A 445 -4.517 7.076 -0.487 1.00 15.00 N ATOM 194 CA THR A 445 -3.353 6.552 0.204 1.00 15.00 C ATOM 195 C THR A 445 -3.383 5.029 0.145 1.00 15.00 C ATOM 196 O THR A 445 -4.126 4.383 0.886 1.00 15.00 O ATOM 197 CB THR A 445 -3.315 7.013 1.672 1.00 15.00 C ATOM 198 OG1 THR A 445 -3.461 8.438 1.737 1.00 15.00 O ATOM 199 CG2 THR A 445 -2.007 6.610 2.339 1.00 15.00 C ATOM 0 H THR A 445 -5.336 7.208 0.106 1.00 15.00 H new ATOM 0 HA THR A 445 -2.458 6.932 -0.289 1.00 15.00 H new ATOM 0 HB THR A 445 -4.138 6.531 2.200 1.00 15.00 H new ATOM 0 HG1 THR A 445 -3.438 8.727 2.673 1.00 15.00 H new ATOM 0 HG21 THR A 445 -2.008 6.948 3.375 1.00 15.00 H new ATOM 0 HG22 THR A 445 -1.904 5.525 2.312 1.00 15.00 H new ATOM 0 HG23 THR A 445 -1.172 7.067 1.808 1.00 15.00 H new ATOM 207 N TYR A 446 -2.608 4.456 -0.768 1.00 15.00 N ATOM 208 CA TYR A 446 -2.643 3.022 -0.978 1.00 15.00 C ATOM 209 C TYR A 446 -1.436 2.360 -0.343 1.00 15.00 C ATOM 210 O TYR A 446 -0.331 2.903 -0.372 1.00 15.00 O ATOM 211 CB TYR A 446 -2.720 2.697 -2.473 1.00 15.00 C ATOM 212 CG TYR A 446 -1.427 2.831 -3.256 1.00 15.00 C ATOM 213 CD1 TYR A 446 -0.853 4.071 -3.510 1.00 15.00 C ATOM 214 CD2 TYR A 446 -0.797 1.702 -3.768 1.00 15.00 C ATOM 215 CE1 TYR A 446 0.312 4.180 -4.249 1.00 15.00 C ATOM 216 CE2 TYR A 446 0.366 1.803 -4.502 1.00 15.00 C ATOM 217 CZ TYR A 446 0.917 3.041 -4.741 1.00 15.00 C ATOM 218 OH TYR A 446 2.075 3.141 -5.481 1.00 15.00 O ATOM 0 H TYR A 446 -1.955 4.960 -1.368 1.00 15.00 H new ATOM 0 HA TYR A 446 -3.538 2.626 -0.499 1.00 15.00 H new ATOM 0 HB2 TYR A 446 -3.083 1.675 -2.583 1.00 15.00 H new ATOM 0 HB3 TYR A 446 -3.465 3.350 -2.928 1.00 15.00 H new ATOM 0 HD1 TYR A 446 -1.323 4.963 -3.125 1.00 15.00 H new ATOM 0 HD2 TYR A 446 -1.227 0.728 -3.587 1.00 15.00 H new ATOM 0 HE1 TYR A 446 0.745 5.151 -4.440 1.00 15.00 H new ATOM 0 HE2 TYR A 446 0.843 0.914 -4.888 1.00 15.00 H new ATOM 0 HH TYR A 446 2.370 2.246 -5.750 1.00 15.00 H new ATOM 228 N TYR A 447 -1.647 1.184 0.222 1.00 15.00 N ATOM 229 CA TYR A 447 -0.587 0.478 0.901 1.00 15.00 C ATOM 230 C TYR A 447 -0.168 -0.735 0.080 1.00 15.00 C ATOM 231 O TYR A 447 -0.843 -1.764 0.076 1.00 15.00 O ATOM 232 CB TYR A 447 -1.048 0.072 2.305 1.00 15.00 C ATOM 233 CG TYR A 447 -1.731 1.209 3.036 1.00 15.00 C ATOM 234 CD1 TYR A 447 -0.992 2.196 3.675 1.00 15.00 C ATOM 235 CD2 TYR A 447 -3.116 1.315 3.049 1.00 15.00 C ATOM 236 CE1 TYR A 447 -1.613 3.256 4.304 1.00 15.00 C ATOM 237 CE2 TYR A 447 -3.744 2.369 3.683 1.00 15.00 C ATOM 238 CZ TYR A 447 -2.988 3.338 4.306 1.00 15.00 C ATOM 239 OH TYR A 447 -3.610 4.401 4.921 1.00 15.00 O ATOM 0 H TYR A 447 -2.546 0.702 0.221 1.00 15.00 H new ATOM 0 HA TYR A 447 0.280 1.130 1.007 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -1.733 -0.773 2.230 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.188 -0.265 2.884 1.00 15.00 H new ATOM 0 HD1 TYR A 447 0.086 2.133 3.680 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -3.711 0.561 2.555 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -1.023 4.018 4.792 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -4.822 2.433 3.690 1.00 15.00 H new ATOM 0 HH TYR A 447 -4.581 4.308 4.831 1.00 15.00 H new ATOM 249 N TYR A 448 0.916 -0.590 -0.663 1.00 15.00 N ATOM 250 CA TYR A 448 1.423 -1.678 -1.479 1.00 15.00 C ATOM 251 C TYR A 448 2.415 -2.530 -0.684 1.00 15.00 C ATOM 252 O TYR A 448 3.362 -2.018 -0.083 1.00 15.00 O ATOM 253 CB TYR A 448 2.106 -1.120 -2.731 1.00 15.00 C ATOM 254 CG TYR A 448 2.479 -2.177 -3.744 1.00 15.00 C ATOM 255 CD1 TYR A 448 1.551 -2.626 -4.673 1.00 15.00 C ATOM 256 CD2 TYR A 448 3.755 -2.729 -3.770 1.00 15.00 C ATOM 257 CE1 TYR A 448 1.882 -3.595 -5.599 1.00 15.00 C ATOM 258 CE2 TYR A 448 4.093 -3.697 -4.695 1.00 15.00 C ATOM 259 CZ TYR A 448 3.155 -4.127 -5.606 1.00 15.00 C ATOM 260 OH TYR A 448 3.488 -5.096 -6.525 1.00 15.00 O ATOM 0 H TYR A 448 1.461 0.270 -0.717 1.00 15.00 H new ATOM 0 HA TYR A 448 0.583 -2.306 -1.777 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.443 -0.395 -3.203 1.00 15.00 H new ATOM 0 HB3 TYR A 448 3.006 -0.582 -2.433 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.554 -2.211 -4.672 1.00 15.00 H new ATOM 0 HD2 TYR A 448 4.493 -2.395 -3.056 1.00 15.00 H new ATOM 0 HE1 TYR A 448 1.148 -3.935 -6.315 1.00 15.00 H new ATOM 0 HE2 TYR A 448 5.089 -4.115 -4.704 1.00 15.00 H new ATOM 0 HH TYR A 448 4.443 -5.033 -6.735 1.00 15.00 H new ATOM 270 N ASN A 449 2.175 -3.833 -0.696 1.00 15.00 N ATOM 271 CA ASN A 449 2.987 -4.803 0.020 1.00 15.00 C ATOM 272 C ASN A 449 3.928 -5.517 -0.943 1.00 15.00 C ATOM 273 O ASN A 449 3.486 -6.087 -1.938 1.00 15.00 O ATOM 274 CB ASN A 449 2.060 -5.816 0.700 1.00 15.00 C ATOM 275 CG ASN A 449 2.783 -7.020 1.273 1.00 15.00 C ATOM 276 OD1 ASN A 449 3.959 -6.947 1.619 1.00 15.00 O ATOM 277 ND2 ASN A 449 2.071 -8.131 1.401 1.00 15.00 N ATOM 0 H ASN A 449 1.400 -4.251 -1.211 1.00 15.00 H new ATOM 0 HA ASN A 449 3.590 -4.293 0.771 1.00 15.00 H new ATOM 0 HB2 ASN A 449 1.516 -5.316 1.501 1.00 15.00 H new ATOM 0 HB3 ASN A 449 1.319 -6.159 -0.023 1.00 15.00 H new ATOM 0 HD21 ASN A 449 2.498 -8.967 1.800 1.00 15.00 H new ATOM 0 HD22 ASN A 449 1.096 -8.149 1.101 1.00 15.00 H new ATOM 284 N ASN A 450 5.218 -5.509 -0.633 1.00 15.00 N ATOM 285 CA ASN A 450 6.213 -6.101 -1.521 1.00 15.00 C ATOM 286 C ASN A 450 6.418 -7.575 -1.185 1.00 15.00 C ATOM 287 O ASN A 450 7.012 -8.326 -1.957 1.00 15.00 O ATOM 288 CB ASN A 450 7.542 -5.341 -1.421 1.00 15.00 C ATOM 289 CG ASN A 450 8.534 -5.729 -2.508 1.00 15.00 C ATOM 290 OD1 ASN A 450 8.515 -5.171 -3.603 1.00 15.00 O ATOM 291 ND2 ASN A 450 9.419 -6.669 -2.210 1.00 15.00 N ATOM 0 H ASN A 450 5.599 -5.102 0.221 1.00 15.00 H new ATOM 0 HA ASN A 450 5.848 -6.026 -2.545 1.00 15.00 H new ATOM 0 HB2 ASN A 450 7.347 -4.270 -1.481 1.00 15.00 H new ATOM 0 HB3 ASN A 450 7.989 -5.530 -0.445 1.00 15.00 H new ATOM 0 HD21 ASN A 450 10.115 -6.951 -2.900 1.00 15.00 H new ATOM 0 HD22 ASN A 450 9.404 -7.110 -1.290 1.00 15.00 H new ATOM 298 N ARG A 451 5.916 -7.984 -0.026 1.00 15.00 N ATOM 299 CA ARG A 451 6.053 -9.369 0.415 1.00 15.00 C ATOM 300 C ARG A 451 5.246 -10.302 -0.478 1.00 15.00 C ATOM 301 O ARG A 451 5.701 -11.391 -0.831 1.00 15.00 O ATOM 302 CB ARG A 451 5.596 -9.539 1.866 1.00 15.00 C ATOM 303 CG ARG A 451 6.392 -8.728 2.874 1.00 15.00 C ATOM 304 CD ARG A 451 7.824 -9.225 3.008 1.00 15.00 C ATOM 305 NE ARG A 451 8.520 -8.536 4.091 1.00 15.00 N ATOM 306 CZ ARG A 451 9.732 -8.855 4.544 1.00 15.00 C ATOM 307 NH1 ARG A 451 10.427 -9.845 3.991 1.00 15.00 N1+ ATOM 308 NH2 ARG A 451 10.248 -8.171 5.560 1.00 15.00 N ATOM 0 H ARG A 451 5.412 -7.380 0.624 1.00 15.00 H new ATOM 0 HA ARG A 451 7.110 -9.627 0.347 1.00 15.00 H new ATOM 0 HB2 ARG A 451 4.546 -9.256 1.939 1.00 15.00 H new ATOM 0 HB3 ARG A 451 5.662 -10.594 2.134 1.00 15.00 H new ATOM 0 HG2 ARG A 451 6.399 -7.681 2.571 1.00 15.00 H new ATOM 0 HG3 ARG A 451 5.900 -8.775 3.846 1.00 15.00 H new ATOM 0 HD2 ARG A 451 7.824 -10.299 3.197 1.00 15.00 H new ATOM 0 HD3 ARG A 451 8.357 -9.066 2.070 1.00 15.00 H new ATOM 0 HE ARG A 451 8.042 -7.751 4.534 1.00 15.00 H new ATOM 0 HH11 ARG A 451 10.033 -10.370 3.210 1.00 15.00 H new ATOM 0 HH12 ARG A 451 11.354 -10.079 4.348 1.00 15.00 H new ATOM 0 HH21 ARG A 451 9.717 -7.411 5.985 1.00 15.00 H new ATOM 0 HH22 ARG A 451 11.175 -8.406 5.915 1.00 15.00 H new ATOM 322 N THR A 452 4.041 -9.876 -0.824 1.00 15.00 N ATOM 323 CA THR A 452 3.137 -10.697 -1.611 1.00 15.00 C ATOM 324 C THR A 452 2.775 -10.011 -2.928 1.00 15.00 C ATOM 325 O THR A 452 2.018 -10.559 -3.729 1.00 15.00 O ATOM 326 CB THR A 452 1.847 -10.985 -0.813 1.00 15.00 C ATOM 327 OG1 THR A 452 2.159 -11.107 0.584 1.00 15.00 O ATOM 328 CG2 THR A 452 1.182 -12.268 -1.290 1.00 15.00 C ATOM 0 H THR A 452 3.666 -8.962 -0.570 1.00 15.00 H new ATOM 0 HA THR A 452 3.647 -11.634 -1.834 1.00 15.00 H new ATOM 0 HB THR A 452 1.158 -10.155 -0.972 1.00 15.00 H new ATOM 0 HG1 THR A 452 1.338 -11.288 1.088 1.00 15.00 H new ATOM 0 HG21 THR A 452 0.276 -12.446 -0.710 1.00 15.00 H new ATOM 0 HG22 THR A 452 0.925 -12.174 -2.345 1.00 15.00 H new ATOM 0 HG23 THR A 452 1.868 -13.105 -1.157 1.00 15.00 H new ATOM 336 N LEU A 453 3.322 -8.806 -3.144 1.00 15.00 N ATOM 337 CA LEU A 453 2.938 -7.966 -4.288 1.00 15.00 C ATOM 338 C LEU A 453 1.456 -7.608 -4.179 1.00 15.00 C ATOM 339 O LEU A 453 0.792 -7.278 -5.162 1.00 15.00 O ATOM 340 CB LEU A 453 3.233 -8.679 -5.612 1.00 15.00 C ATOM 341 CG LEU A 453 4.708 -9.024 -5.846 1.00 15.00 C ATOM 342 CD1 LEU A 453 4.883 -9.744 -7.173 1.00 15.00 C ATOM 343 CD2 LEU A 453 5.568 -7.766 -5.802 1.00 15.00 C ATOM 0 H LEU A 453 4.032 -8.391 -2.541 1.00 15.00 H new ATOM 0 HA LEU A 453 3.527 -7.049 -4.271 1.00 15.00 H new ATOM 0 HB2 LEU A 453 2.650 -9.599 -5.650 1.00 15.00 H new ATOM 0 HB3 LEU A 453 2.888 -8.049 -6.432 1.00 15.00 H new ATOM 0 HG LEU A 453 5.035 -9.690 -5.047 1.00 15.00 H new ATOM 0 HD11 LEU A 453 5.936 -9.981 -7.322 1.00 15.00 H new ATOM 0 HD12 LEU A 453 4.301 -10.666 -7.166 1.00 15.00 H new ATOM 0 HD13 LEU A 453 4.537 -9.102 -7.983 1.00 15.00 H new ATOM 0 HD21 LEU A 453 6.611 -8.033 -5.970 1.00 15.00 H new ATOM 0 HD22 LEU A 453 5.241 -7.074 -6.578 1.00 15.00 H new ATOM 0 HD23 LEU A 453 5.468 -7.291 -4.826 1.00 15.00 H new ATOM 355 N GLU A 454 0.988 -7.618 -2.941 1.00 15.00 N ATOM 356 CA GLU A 454 -0.417 -7.436 -2.613 1.00 15.00 C ATOM 357 C GLU A 454 -0.731 -5.961 -2.406 1.00 15.00 C ATOM 358 O GLU A 454 0.025 -5.249 -1.760 1.00 15.00 O ATOM 359 CB GLU A 454 -0.717 -8.228 -1.339 1.00 15.00 C ATOM 360 CG GLU A 454 -2.010 -7.848 -0.641 1.00 15.00 C ATOM 361 CD GLU A 454 -2.222 -8.652 0.617 1.00 15.00 C ATOM 362 OE1 GLU A 454 -1.274 -8.767 1.418 1.00 15.00 O ATOM 363 OE2 GLU A 454 -3.334 -9.185 0.807 1.00 15.00 O1- ATOM 0 H GLU A 454 1.583 -7.755 -2.124 1.00 15.00 H new ATOM 0 HA GLU A 454 -1.039 -7.796 -3.433 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -0.753 -9.289 -1.588 1.00 15.00 H new ATOM 0 HB3 GLU A 454 0.109 -8.092 -0.641 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -1.993 -6.786 -0.396 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.849 -8.005 -1.319 1.00 15.00 H new ATOM 370 N SER A 455 -1.848 -5.502 -2.944 1.00 15.00 N ATOM 371 CA SER A 455 -2.245 -4.120 -2.757 1.00 15.00 C ATOM 372 C SER A 455 -3.353 -4.018 -1.707 1.00 15.00 C ATOM 373 O SER A 455 -4.481 -4.462 -1.931 1.00 15.00 O ATOM 374 CB SER A 455 -2.704 -3.527 -4.085 1.00 15.00 C ATOM 375 OG SER A 455 -1.714 -3.705 -5.082 1.00 15.00 O ATOM 0 H SER A 455 -2.489 -6.060 -3.508 1.00 15.00 H new ATOM 0 HA SER A 455 -1.387 -3.552 -2.399 1.00 15.00 H new ATOM 0 HB2 SER A 455 -3.633 -4.002 -4.399 1.00 15.00 H new ATOM 0 HB3 SER A 455 -2.915 -2.465 -3.961 1.00 15.00 H new ATOM 0 HG SER A 455 -0.827 -3.551 -4.694 1.00 15.00 H new ATOM 381 N THR A 456 -3.018 -3.455 -0.556 1.00 15.00 N ATOM 382 CA THR A 456 -3.968 -3.302 0.532 1.00 15.00 C ATOM 383 C THR A 456 -4.449 -1.851 0.599 1.00 15.00 C ATOM 384 O THR A 456 -3.645 -0.928 0.716 1.00 15.00 O ATOM 385 CB THR A 456 -3.319 -3.701 1.871 1.00 15.00 C ATOM 386 OG1 THR A 456 -2.601 -4.931 1.707 1.00 15.00 O ATOM 387 CG2 THR A 456 -4.366 -3.873 2.960 1.00 15.00 C ATOM 0 H THR A 456 -2.086 -3.094 -0.352 1.00 15.00 H new ATOM 0 HA THR A 456 -4.820 -3.956 0.348 1.00 15.00 H new ATOM 0 HB THR A 456 -2.638 -2.904 2.170 1.00 15.00 H new ATOM 0 HG1 THR A 456 -2.187 -5.184 2.558 1.00 15.00 H new ATOM 0 HG21 THR A 456 -3.878 -4.155 3.893 1.00 15.00 H new ATOM 0 HG22 THR A 456 -4.903 -2.935 3.100 1.00 15.00 H new ATOM 0 HG23 THR A 456 -5.069 -4.653 2.669 1.00 15.00 H new ATOM 395 N TRP A 457 -5.753 -1.650 0.496 1.00 15.00 N ATOM 396 CA TRP A 457 -6.305 -0.299 0.433 1.00 15.00 C ATOM 397 C TRP A 457 -7.123 0.033 1.678 1.00 15.00 C ATOM 398 O TRP A 457 -7.665 1.132 1.809 1.00 15.00 O ATOM 399 CB TRP A 457 -7.117 -0.137 -0.860 1.00 15.00 C ATOM 400 CG TRP A 457 -6.232 -0.216 -2.069 1.00 15.00 C ATOM 401 CD1 TRP A 457 -5.569 -1.321 -2.520 1.00 15.00 C ATOM 402 CD2 TRP A 457 -5.884 0.848 -2.963 1.00 15.00 C ATOM 403 NE1 TRP A 457 -4.811 -1.004 -3.616 1.00 15.00 N ATOM 404 CE2 TRP A 457 -4.991 0.315 -3.912 1.00 15.00 C ATOM 405 CE3 TRP A 457 -6.235 2.197 -3.055 1.00 15.00 C ATOM 406 CZ2 TRP A 457 -4.436 1.078 -4.929 1.00 15.00 C ATOM 407 CZ3 TRP A 457 -5.691 2.955 -4.077 1.00 15.00 C ATOM 408 CH2 TRP A 457 -4.798 2.396 -4.999 1.00 15.00 C ATOM 0 H TRP A 457 -6.447 -2.396 0.454 1.00 15.00 H new ATOM 0 HA TRP A 457 -5.485 0.419 0.413 1.00 15.00 H new ATOM 0 HB2 TRP A 457 -7.880 -0.913 -0.913 1.00 15.00 H new ATOM 0 HB3 TRP A 457 -7.637 0.821 -0.849 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -5.633 -2.304 -2.076 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -4.210 -1.650 -4.128 1.00 15.00 H new ATOM 0 HE3 TRP A 457 -6.917 2.639 -2.343 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.744 0.648 -5.639 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -5.960 3.997 -4.165 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -4.387 3.017 -5.781 1.00 15.00 H new ATOM 419 N GLU A 458 -7.176 -0.920 2.594 1.00 15.00 N ATOM 420 CA GLU A 458 -7.771 -0.721 3.902 1.00 15.00 C ATOM 421 C GLU A 458 -6.712 -0.934 4.976 1.00 15.00 C ATOM 422 O GLU A 458 -5.975 -1.917 4.936 1.00 15.00 O ATOM 423 CB GLU A 458 -8.944 -1.688 4.122 1.00 15.00 C ATOM 424 CG GLU A 458 -8.625 -3.151 3.830 1.00 15.00 C ATOM 425 CD GLU A 458 -8.691 -3.485 2.352 1.00 15.00 C ATOM 426 OE1 GLU A 458 -9.809 -3.738 1.854 1.00 15.00 O ATOM 427 OE2 GLU A 458 -7.635 -3.491 1.681 1.00 15.00 O1- ATOM 0 H GLU A 458 -6.805 -1.859 2.448 1.00 15.00 H new ATOM 0 HA GLU A 458 -8.155 0.297 3.962 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -9.279 -1.602 5.156 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -9.776 -1.378 3.490 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -7.628 -3.382 4.206 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -9.325 -3.786 4.373 1.00 15.00 H new ATOM 434 N LYS A 459 -6.627 -0.014 5.926 1.00 15.00 N ATOM 435 CA LYS A 459 -5.643 -0.130 6.995 1.00 15.00 C ATOM 436 C LYS A 459 -6.015 -1.227 7.987 1.00 15.00 C ATOM 437 O LYS A 459 -7.088 -1.184 8.592 1.00 15.00 O ATOM 438 CB LYS A 459 -5.482 1.194 7.740 1.00 15.00 C ATOM 439 CG LYS A 459 -4.539 2.156 7.047 1.00 15.00 C ATOM 440 CD LYS A 459 -4.288 3.413 7.871 1.00 15.00 C ATOM 441 CE LYS A 459 -3.777 3.100 9.273 1.00 15.00 C ATOM 442 NZ LYS A 459 -2.526 2.296 9.252 1.00 15.00 N1+ ATOM 0 H LYS A 459 -7.221 0.814 5.980 1.00 15.00 H new ATOM 0 HA LYS A 459 -4.696 -0.394 6.524 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -6.459 1.665 7.846 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -5.113 0.995 8.746 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -3.590 1.655 6.853 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -4.955 2.436 6.079 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -3.563 4.043 7.356 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -5.212 3.986 7.944 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -3.598 4.032 9.808 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -4.545 2.558 9.825 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -2.162 2.195 10.221 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -2.725 1.355 8.857 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -1.815 2.776 8.664 1.00 15.00 H new ATOM 456 N PRO A 460 -5.143 -2.240 8.138 1.00 15.00 N ATOM 457 CA PRO A 460 -5.261 -3.235 9.204 1.00 15.00 C ATOM 458 C PRO A 460 -5.407 -2.575 10.571 1.00 15.00 C ATOM 459 O PRO A 460 -4.464 -1.877 10.999 1.00 15.00 O ATOM 460 CB PRO A 460 -3.941 -4.004 9.129 1.00 15.00 C ATOM 461 CG PRO A 460 -3.494 -3.856 7.718 1.00 15.00 C ATOM 462 CD PRO A 460 -3.990 -2.513 7.258 1.00 15.00 C ATOM 463 OXT PRO A 460 -6.466 -2.753 11.208 1.00 15.00 O ATOM 0 HA PRO A 460 -6.140 -3.868 9.081 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -3.205 -3.595 9.822 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -4.079 -5.053 9.392 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -2.408 -3.915 7.646 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -3.899 -4.654 7.096 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -3.221 -1.747 7.358 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -4.284 -2.534 6.209 1.00 15.00 H new TER 471 PRO A 460