USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 220 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 Single : A 436 THR OG1 : rot 90:sc= 0.021 USER MOD Single : A 439 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0644) USER MOD Single : A 440 THR OG1 : rot -0:sc= -0.252 USER MOD Single : A 444 LYS NZ :NH3+ 180:sc= 1.23 (180deg=1.23) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 446 TYR OH : rot 110:sc= -2.09! USER MOD Single : A 447 TYR OH : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 449 ASN : amide:sc= -11! C(o=-11!,f=-10!) USER MOD Single : A 450 ASN : amide:sc= -1.08 K(o=-1.1,f=-0.093) USER MOD Single : A 452 THR OG1 : rot -17:sc= 0.802 USER MOD Single : A 455 SER OG : rot 37:sc= 0.306 USER MOD Single : A 456 THR OG1 : rot -160:sc= -1.98 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 461 GLN : amide:sc= -0.965 K(o=-0.96,f=0) USER MOD ----------------------------------------------------------------- ATOM 27 N TRP A 435 0.295 6.776 -1.002 1.00 15.00 N ATOM 28 CA TRP A 435 0.098 5.335 -0.965 1.00 15.00 C ATOM 29 C TRP A 435 0.612 4.723 -2.259 1.00 15.00 C ATOM 30 O TRP A 435 0.108 5.034 -3.342 1.00 15.00 O ATOM 31 CB TRP A 435 -1.395 5.003 -0.765 1.00 15.00 C ATOM 32 CG TRP A 435 -2.028 5.838 0.306 1.00 15.00 C ATOM 33 CD1 TRP A 435 -2.907 6.867 0.136 1.00 15.00 C ATOM 34 CD2 TRP A 435 -1.797 5.735 1.711 1.00 15.00 C ATOM 35 NE1 TRP A 435 -3.216 7.428 1.352 1.00 15.00 N ATOM 36 CE2 TRP A 435 -2.544 6.751 2.336 1.00 15.00 C ATOM 37 CE3 TRP A 435 -1.023 4.889 2.497 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -2.529 6.943 3.717 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -1.009 5.077 3.861 1.00 15.00 C ATOM 40 CH2 TRP A 435 -1.750 6.098 4.462 1.00 15.00 C ATOM 0 HA TRP A 435 0.654 4.916 -0.126 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -1.927 5.157 -1.704 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.499 3.949 -0.509 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -3.302 7.193 -0.815 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -3.843 8.219 1.498 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -0.443 4.098 2.046 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -3.109 7.727 4.181 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -0.413 4.422 4.479 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.708 6.223 5.534 1.00 15.00 H new ATOM 51 N THR A 436 1.615 3.867 -2.152 1.00 15.00 N ATOM 52 CA THR A 436 2.171 3.221 -3.325 1.00 15.00 C ATOM 53 C THR A 436 1.434 1.928 -3.590 1.00 15.00 C ATOM 54 O THR A 436 1.701 0.911 -2.952 1.00 15.00 O ATOM 55 CB THR A 436 3.678 2.912 -3.167 1.00 15.00 C ATOM 56 OG1 THR A 436 4.418 4.133 -3.035 1.00 15.00 O ATOM 57 CG2 THR A 436 4.208 2.100 -4.354 1.00 15.00 C ATOM 0 H THR A 436 2.057 3.606 -1.271 1.00 15.00 H new ATOM 0 HA THR A 436 2.054 3.912 -4.159 1.00 15.00 H new ATOM 0 HB THR A 436 3.807 2.313 -2.266 1.00 15.00 H new ATOM 0 HG1 THR A 436 4.485 4.374 -2.088 1.00 15.00 H new ATOM 0 HG21 THR A 436 5.270 1.899 -4.212 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.666 1.157 -4.420 1.00 15.00 H new ATOM 0 HG23 THR A 436 4.065 2.666 -5.275 1.00 15.00 H new ATOM 65 N GLU A 437 0.473 1.997 -4.498 1.00 15.00 N ATOM 66 CA GLU A 437 -0.240 0.820 -4.939 1.00 15.00 C ATOM 67 C GLU A 437 0.477 0.217 -6.136 1.00 15.00 C ATOM 68 O GLU A 437 0.351 0.685 -7.269 1.00 15.00 O ATOM 69 CB GLU A 437 -1.701 1.148 -5.282 1.00 15.00 C ATOM 70 CG GLU A 437 -1.868 2.330 -6.225 1.00 15.00 C ATOM 71 CD GLU A 437 -3.308 2.539 -6.638 1.00 15.00 C ATOM 72 OE1 GLU A 437 -3.744 1.909 -7.625 1.00 15.00 O ATOM 73 OE2 GLU A 437 -4.009 3.337 -5.985 1.00 15.00 O1- ATOM 0 H GLU A 437 0.171 2.864 -4.943 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.256 0.093 -4.127 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.163 0.270 -5.733 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -2.242 1.355 -4.359 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -1.497 3.233 -5.740 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -1.257 2.171 -7.114 1.00 15.00 H new ATOM 80 N ARG A 438 1.290 -0.779 -5.868 1.00 15.00 N ATOM 81 CA ARG A 438 2.029 -1.442 -6.914 1.00 15.00 C ATOM 82 C ARG A 438 1.807 -2.935 -6.817 1.00 15.00 C ATOM 83 O ARG A 438 2.180 -3.565 -5.826 1.00 15.00 O ATOM 84 CB ARG A 438 3.516 -1.115 -6.806 1.00 15.00 C ATOM 85 CG ARG A 438 4.336 -1.622 -7.976 1.00 15.00 C ATOM 86 CD ARG A 438 5.805 -1.285 -7.800 1.00 15.00 C ATOM 87 NE ARG A 438 6.604 -1.697 -8.952 1.00 15.00 N ATOM 88 CZ ARG A 438 7.918 -1.905 -8.906 1.00 15.00 C ATOM 89 NH1 ARG A 438 8.575 -1.753 -7.760 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 8.567 -2.267 -10.007 1.00 15.00 N ATOM 0 H ARG A 438 1.456 -1.148 -4.931 1.00 15.00 H new ATOM 0 HA ARG A 438 1.674 -1.089 -7.883 1.00 15.00 H new ATOM 0 HB2 ARG A 438 3.637 -0.034 -6.730 1.00 15.00 H new ATOM 0 HB3 ARG A 438 3.908 -1.546 -5.885 1.00 15.00 H new ATOM 0 HG2 ARG A 438 4.216 -2.701 -8.068 1.00 15.00 H new ATOM 0 HG3 ARG A 438 3.967 -1.180 -8.902 1.00 15.00 H new ATOM 0 HD2 ARG A 438 5.915 -0.211 -7.648 1.00 15.00 H new ATOM 0 HD3 ARG A 438 6.184 -1.774 -6.903 1.00 15.00 H new ATOM 0 HE ARG A 438 6.127 -1.833 -9.843 1.00 15.00 H new ATOM 0 HH11 ARG A 438 8.072 -1.477 -6.917 1.00 15.00 H new ATOM 0 HH12 ARG A 438 9.582 -1.912 -7.724 1.00 15.00 H new ATOM 0 HH21 ARG A 438 8.059 -2.385 -10.883 1.00 15.00 H new ATOM 0 HH22 ARG A 438 9.574 -2.427 -9.976 1.00 15.00 H new ATOM 104 N LYS A 439 1.178 -3.496 -7.831 1.00 15.00 N ATOM 105 CA LYS A 439 0.860 -4.906 -7.811 1.00 15.00 C ATOM 106 C LYS A 439 1.963 -5.728 -8.451 1.00 15.00 C ATOM 107 O LYS A 439 2.247 -5.612 -9.643 1.00 15.00 O ATOM 108 CB LYS A 439 -0.497 -5.186 -8.468 1.00 15.00 C ATOM 109 CG LYS A 439 -0.668 -4.594 -9.855 1.00 15.00 C ATOM 110 CD LYS A 439 -1.985 -5.037 -10.473 1.00 15.00 C ATOM 111 CE LYS A 439 -2.280 -4.315 -11.776 1.00 15.00 C ATOM 112 NZ LYS A 439 -2.630 -2.888 -11.556 1.00 15.00 N1+ ATOM 0 H LYS A 439 0.880 -3.000 -8.671 1.00 15.00 H new ATOM 0 HA LYS A 439 0.785 -5.209 -6.767 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -0.639 -6.265 -8.529 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -1.284 -4.797 -7.823 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -0.636 -3.506 -9.797 1.00 15.00 H new ATOM 0 HG3 LYS A 439 0.160 -4.904 -10.492 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -1.956 -6.112 -10.654 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -2.795 -4.854 -9.767 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -1.410 -4.378 -12.430 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -3.102 -4.815 -12.289 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -2.986 -2.477 -12.443 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -3.365 -2.820 -10.823 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -1.784 -2.367 -11.248 1.00 15.00 H new ATOM 126 N THR A 440 2.596 -6.544 -7.634 1.00 15.00 N ATOM 127 CA THR A 440 3.601 -7.467 -8.123 1.00 15.00 C ATOM 128 C THR A 440 2.959 -8.794 -8.517 1.00 15.00 C ATOM 129 O THR A 440 2.054 -9.292 -7.833 1.00 15.00 O ATOM 130 CB THR A 440 4.711 -7.708 -7.080 1.00 15.00 C ATOM 131 OG1 THR A 440 4.141 -8.111 -5.827 1.00 15.00 O ATOM 132 CG2 THR A 440 5.551 -6.455 -6.882 1.00 15.00 C ATOM 0 H THR A 440 2.433 -6.588 -6.628 1.00 15.00 H new ATOM 0 HA THR A 440 4.060 -7.014 -9.002 1.00 15.00 H new ATOM 0 HB THR A 440 5.355 -8.504 -7.453 1.00 15.00 H new ATOM 0 HG1 THR A 440 3.165 -8.138 -5.905 1.00 15.00 H new ATOM 0 HG21 THR A 440 6.327 -6.650 -6.142 1.00 15.00 H new ATOM 0 HG22 THR A 440 6.014 -6.174 -7.828 1.00 15.00 H new ATOM 0 HG23 THR A 440 4.914 -5.641 -6.534 1.00 15.00 H new ATOM 140 N ALA A 441 3.446 -9.362 -9.619 1.00 15.00 N ATOM 141 CA ALA A 441 2.835 -10.534 -10.250 1.00 15.00 C ATOM 142 C ALA A 441 2.964 -11.805 -9.408 1.00 15.00 C ATOM 143 O ALA A 441 2.598 -12.891 -9.857 1.00 15.00 O ATOM 144 CB ALA A 441 3.450 -10.755 -11.621 1.00 15.00 C ATOM 0 H ALA A 441 4.278 -9.022 -10.102 1.00 15.00 H new ATOM 0 HA ALA A 441 1.769 -10.327 -10.342 1.00 15.00 H new ATOM 0 HB1 ALA A 441 2.994 -11.628 -12.088 1.00 15.00 H new ATOM 0 HB2 ALA A 441 3.276 -9.877 -12.244 1.00 15.00 H new ATOM 0 HB3 ALA A 441 4.523 -10.919 -11.517 1.00 15.00 H new ATOM 150 N ASP A 442 3.472 -11.675 -8.193 1.00 15.00 N ATOM 151 CA ASP A 442 3.560 -12.806 -7.275 1.00 15.00 C ATOM 152 C ASP A 442 2.194 -13.069 -6.638 1.00 15.00 C ATOM 153 O ASP A 442 1.996 -14.046 -5.915 1.00 15.00 O ATOM 154 CB ASP A 442 4.612 -12.530 -6.193 1.00 15.00 C ATOM 155 CG ASP A 442 4.744 -13.667 -5.199 1.00 15.00 C ATOM 156 OD1 ASP A 442 5.383 -14.689 -5.532 1.00 15.00 O1- ATOM 157 OD2 ASP A 442 4.198 -13.550 -4.086 1.00 15.00 O ATOM 0 H ASP A 442 3.831 -10.798 -7.817 1.00 15.00 H new ATOM 0 HA ASP A 442 3.863 -13.692 -7.833 1.00 15.00 H new ATOM 0 HB2 ASP A 442 5.577 -12.354 -6.668 1.00 15.00 H new ATOM 0 HB3 ASP A 442 4.348 -11.616 -5.660 1.00 15.00 H new ATOM 162 N GLY A 443 1.242 -12.200 -6.948 1.00 15.00 N ATOM 163 CA GLY A 443 -0.081 -12.306 -6.370 1.00 15.00 C ATOM 164 C GLY A 443 -0.189 -11.523 -5.083 1.00 15.00 C ATOM 165 O GLY A 443 -1.026 -11.818 -4.230 1.00 15.00 O ATOM 0 H GLY A 443 1.364 -11.420 -7.593 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -0.820 -11.940 -7.082 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -0.313 -13.354 -6.180 1.00 15.00 H new ATOM 169 N LYS A 444 0.657 -10.513 -4.949 1.00 15.00 N ATOM 170 CA LYS A 444 0.655 -9.671 -3.766 1.00 15.00 C ATOM 171 C LYS A 444 0.766 -8.204 -4.167 1.00 15.00 C ATOM 172 O LYS A 444 1.582 -7.835 -5.016 1.00 15.00 O ATOM 173 CB LYS A 444 1.795 -10.054 -2.806 1.00 15.00 C ATOM 174 CG LYS A 444 3.174 -10.102 -3.451 1.00 15.00 C ATOM 175 CD LYS A 444 4.279 -9.950 -2.414 1.00 15.00 C ATOM 176 CE LYS A 444 4.292 -11.087 -1.400 1.00 15.00 C ATOM 177 NZ LYS A 444 4.943 -12.308 -1.938 1.00 15.00 N1+ ATOM 0 H LYS A 444 1.355 -10.257 -5.648 1.00 15.00 H new ATOM 0 HA LYS A 444 -0.288 -9.825 -3.241 1.00 15.00 H new ATOM 0 HB2 LYS A 444 1.817 -9.338 -1.984 1.00 15.00 H new ATOM 0 HB3 LYS A 444 1.576 -11.030 -2.373 1.00 15.00 H new ATOM 0 HG2 LYS A 444 3.297 -11.047 -3.980 1.00 15.00 H new ATOM 0 HG3 LYS A 444 3.258 -9.308 -4.193 1.00 15.00 H new ATOM 0 HD2 LYS A 444 5.244 -9.908 -2.920 1.00 15.00 H new ATOM 0 HD3 LYS A 444 4.153 -9.003 -1.890 1.00 15.00 H new ATOM 0 HE2 LYS A 444 4.816 -10.764 -0.500 1.00 15.00 H new ATOM 0 HE3 LYS A 444 3.269 -11.322 -1.106 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 4.930 -13.056 -1.215 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 4.429 -12.633 -2.782 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 5.927 -12.092 -2.195 1.00 15.00 H new ATOM 191 N THR A 445 -0.058 -7.370 -3.560 1.00 15.00 N ATOM 192 CA THR A 445 -0.039 -5.950 -3.840 1.00 15.00 C ATOM 193 C THR A 445 0.430 -5.188 -2.618 1.00 15.00 C ATOM 194 O THR A 445 -0.240 -5.189 -1.586 1.00 15.00 O ATOM 195 CB THR A 445 -1.431 -5.441 -4.254 1.00 15.00 C ATOM 196 OG1 THR A 445 -2.032 -6.380 -5.159 1.00 15.00 O ATOM 197 CG2 THR A 445 -1.336 -4.081 -4.929 1.00 15.00 C ATOM 0 H THR A 445 -0.751 -7.655 -2.868 1.00 15.00 H new ATOM 0 HA THR A 445 0.650 -5.783 -4.668 1.00 15.00 H new ATOM 0 HB THR A 445 -2.042 -5.340 -3.357 1.00 15.00 H new ATOM 0 HG1 THR A 445 -2.919 -6.058 -5.422 1.00 15.00 H new ATOM 0 HG21 THR A 445 -2.334 -3.745 -5.211 1.00 15.00 H new ATOM 0 HG22 THR A 445 -0.892 -3.363 -4.239 1.00 15.00 H new ATOM 0 HG23 THR A 445 -0.714 -4.160 -5.820 1.00 15.00 H new ATOM 205 N TYR A 446 1.585 -4.550 -2.720 1.00 15.00 N ATOM 206 CA TYR A 446 2.114 -3.832 -1.584 1.00 15.00 C ATOM 207 C TYR A 446 1.782 -2.371 -1.669 1.00 15.00 C ATOM 208 O TYR A 446 2.072 -1.709 -2.665 1.00 15.00 O ATOM 209 CB TYR A 446 3.624 -4.018 -1.426 1.00 15.00 C ATOM 210 CG TYR A 446 4.520 -3.347 -2.448 1.00 15.00 C ATOM 211 CD1 TYR A 446 4.674 -3.853 -3.732 1.00 15.00 C ATOM 212 CD2 TYR A 446 5.258 -2.222 -2.095 1.00 15.00 C ATOM 213 CE1 TYR A 446 5.539 -3.257 -4.634 1.00 15.00 C ATOM 214 CE2 TYR A 446 6.113 -1.617 -2.993 1.00 15.00 C ATOM 215 CZ TYR A 446 6.255 -2.140 -4.259 1.00 15.00 C ATOM 216 OH TYR A 446 7.126 -1.552 -5.149 1.00 15.00 O ATOM 0 H TYR A 446 2.160 -4.517 -3.562 1.00 15.00 H new ATOM 0 HA TYR A 446 1.637 -4.256 -0.700 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.907 -3.653 -0.439 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.835 -5.087 -1.443 1.00 15.00 H new ATOM 0 HD1 TYR A 446 4.111 -4.724 -4.031 1.00 15.00 H new ATOM 0 HD2 TYR A 446 5.160 -1.815 -1.100 1.00 15.00 H new ATOM 0 HE1 TYR A 446 5.652 -3.665 -5.627 1.00 15.00 H new ATOM 0 HE2 TYR A 446 6.669 -0.737 -2.704 1.00 15.00 H new ATOM 0 HH TYR A 446 6.766 -0.687 -5.436 1.00 15.00 H new ATOM 226 N TYR A 447 1.156 -1.880 -0.625 1.00 15.00 N ATOM 227 CA TYR A 447 0.964 -0.465 -0.472 1.00 15.00 C ATOM 228 C TYR A 447 2.030 0.077 0.464 1.00 15.00 C ATOM 229 O TYR A 447 1.889 0.016 1.677 1.00 15.00 O ATOM 230 CB TYR A 447 -0.436 -0.143 0.064 1.00 15.00 C ATOM 231 CG TYR A 447 -1.573 -0.554 -0.853 1.00 15.00 C ATOM 232 CD1 TYR A 447 -1.940 -1.892 -1.006 1.00 15.00 C ATOM 233 CD2 TYR A 447 -2.286 0.401 -1.562 1.00 15.00 C ATOM 234 CE1 TYR A 447 -2.982 -2.255 -1.839 1.00 15.00 C ATOM 235 CE2 TYR A 447 -3.328 0.044 -2.394 1.00 15.00 C ATOM 236 CZ TYR A 447 -3.672 -1.283 -2.529 1.00 15.00 C ATOM 237 OH TYR A 447 -4.707 -1.638 -3.361 1.00 15.00 O ATOM 0 H TYR A 447 0.771 -2.446 0.131 1.00 15.00 H new ATOM 0 HA TYR A 447 1.052 0.011 -1.449 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -0.565 -0.639 1.026 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.503 0.930 0.246 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.401 -2.656 -0.465 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -2.021 1.443 -1.461 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -3.253 -3.295 -1.948 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -3.872 0.803 -2.937 1.00 15.00 H new ATOM 0 HH TYR A 447 -5.088 -0.833 -3.771 1.00 15.00 H new ATOM 247 N TYR A 448 3.117 0.568 -0.101 1.00 15.00 N ATOM 248 CA TYR A 448 4.151 1.199 0.709 1.00 15.00 C ATOM 249 C TYR A 448 3.861 2.688 0.872 1.00 15.00 C ATOM 250 O TYR A 448 3.745 3.441 -0.097 1.00 15.00 O ATOM 251 CB TYR A 448 5.533 1.008 0.065 1.00 15.00 C ATOM 252 CG TYR A 448 6.603 1.912 0.653 1.00 15.00 C ATOM 253 CD1 TYR A 448 6.845 1.950 2.026 1.00 15.00 C ATOM 254 CD2 TYR A 448 7.357 2.742 -0.166 1.00 15.00 C ATOM 255 CE1 TYR A 448 7.808 2.791 2.558 1.00 15.00 C ATOM 256 CE2 TYR A 448 8.323 3.581 0.359 1.00 15.00 C ATOM 257 CZ TYR A 448 8.543 3.603 1.720 1.00 15.00 C ATOM 258 OH TYR A 448 9.499 4.443 2.245 1.00 15.00 O ATOM 0 H TYR A 448 3.309 0.545 -1.102 1.00 15.00 H new ATOM 0 HA TYR A 448 4.151 0.726 1.691 1.00 15.00 H new ATOM 0 HB2 TYR A 448 5.840 -0.031 0.184 1.00 15.00 H new ATOM 0 HB3 TYR A 448 5.456 1.197 -1.006 1.00 15.00 H new ATOM 0 HD1 TYR A 448 6.272 1.314 2.685 1.00 15.00 H new ATOM 0 HD2 TYR A 448 7.186 2.732 -1.232 1.00 15.00 H new ATOM 0 HE1 TYR A 448 7.983 2.811 3.624 1.00 15.00 H new ATOM 0 HE2 TYR A 448 8.903 4.216 -0.294 1.00 15.00 H new ATOM 0 HH TYR A 448 9.926 4.946 1.520 1.00 15.00 H new ATOM 268 N ASN A 449 3.735 3.080 2.132 1.00 15.00 N ATOM 269 CA ASN A 449 3.326 4.418 2.516 1.00 15.00 C ATOM 270 C ASN A 449 4.486 5.243 3.069 1.00 15.00 C ATOM 271 O ASN A 449 5.317 4.738 3.827 1.00 15.00 O ATOM 272 CB ASN A 449 2.230 4.312 3.570 1.00 15.00 C ATOM 273 CG ASN A 449 2.090 5.585 4.373 1.00 15.00 C ATOM 274 OD1 ASN A 449 2.605 5.697 5.485 1.00 15.00 O ATOM 275 ND2 ASN A 449 1.449 6.581 3.785 1.00 15.00 N ATOM 0 H ASN A 449 3.917 2.466 2.926 1.00 15.00 H new ATOM 0 HA ASN A 449 2.962 4.928 1.624 1.00 15.00 H new ATOM 0 HB2 ASN A 449 1.281 4.084 3.084 1.00 15.00 H new ATOM 0 HB3 ASN A 449 2.452 3.483 4.241 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.368 7.483 4.254 1.00 15.00 H new ATOM 0 HD22 ASN A 449 1.036 6.447 2.862 1.00 15.00 H new ATOM 282 N ASN A 450 4.495 6.530 2.729 1.00 15.00 N ATOM 283 CA ASN A 450 5.539 7.443 3.183 1.00 15.00 C ATOM 284 C ASN A 450 5.033 8.335 4.330 1.00 15.00 C ATOM 285 O ASN A 450 5.794 9.115 4.898 1.00 15.00 O ATOM 286 CB ASN A 450 6.014 8.312 2.011 1.00 15.00 C ATOM 287 CG ASN A 450 7.283 9.093 2.315 1.00 15.00 C ATOM 288 OD1 ASN A 450 7.452 10.221 1.858 1.00 15.00 O ATOM 289 ND2 ASN A 450 8.198 8.485 3.055 1.00 15.00 N ATOM 0 H ASN A 450 3.787 6.965 2.138 1.00 15.00 H new ATOM 0 HA ASN A 450 6.374 6.851 3.558 1.00 15.00 H new ATOM 0 HB2 ASN A 450 6.187 7.676 1.143 1.00 15.00 H new ATOM 0 HB3 ASN A 450 5.222 9.011 1.742 1.00 15.00 H new ATOM 0 HD21 ASN A 450 9.080 8.954 3.263 1.00 15.00 H new ATOM 0 HD22 ASN A 450 8.021 7.548 3.417 1.00 15.00 H new ATOM 296 N ARG A 451 3.749 8.208 4.677 1.00 15.00 N ATOM 297 CA ARG A 451 3.159 9.032 5.737 1.00 15.00 C ATOM 298 C ARG A 451 3.737 8.676 7.101 1.00 15.00 C ATOM 299 O ARG A 451 4.265 9.535 7.808 1.00 15.00 O ATOM 300 CB ARG A 451 1.634 8.920 5.766 1.00 15.00 C ATOM 301 CG ARG A 451 0.966 9.600 4.580 1.00 15.00 C ATOM 302 CD ARG A 451 1.343 11.070 4.491 1.00 15.00 C ATOM 303 NE ARG A 451 0.703 11.873 5.532 1.00 15.00 N ATOM 304 CZ ARG A 451 0.934 13.174 5.718 1.00 15.00 C ATOM 305 NH1 ARG A 451 1.916 13.781 5.061 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 0.210 13.853 6.596 1.00 15.00 N ATOM 0 H ARG A 451 3.102 7.549 4.244 1.00 15.00 H new ATOM 0 HA ARG A 451 3.416 10.067 5.509 1.00 15.00 H new ATOM 0 HB2 ARG A 451 1.353 7.867 5.780 1.00 15.00 H new ATOM 0 HB3 ARG A 451 1.260 9.362 6.689 1.00 15.00 H new ATOM 0 HG2 ARG A 451 1.255 9.093 3.659 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -0.116 9.506 4.669 1.00 15.00 H new ATOM 0 HD2 ARG A 451 2.425 11.170 4.572 1.00 15.00 H new ATOM 0 HD3 ARG A 451 1.060 11.456 3.512 1.00 15.00 H new ATOM 0 HE ARG A 451 0.040 11.411 6.154 1.00 15.00 H new ATOM 0 HH11 ARG A 451 2.498 13.252 4.411 1.00 15.00 H new ATOM 0 HH12 ARG A 451 2.088 14.776 5.207 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -0.522 13.381 7.127 1.00 15.00 H new ATOM 0 HH22 ARG A 451 0.384 14.848 6.740 1.00 15.00 H new ATOM 320 N THR A 452 3.639 7.408 7.463 1.00 15.00 N ATOM 321 CA THR A 452 4.151 6.939 8.739 1.00 15.00 C ATOM 322 C THR A 452 5.218 5.865 8.524 1.00 15.00 C ATOM 323 O THR A 452 5.770 5.328 9.486 1.00 15.00 O ATOM 324 CB THR A 452 3.014 6.396 9.637 1.00 15.00 C ATOM 325 OG1 THR A 452 3.542 5.882 10.870 1.00 15.00 O ATOM 326 CG2 THR A 452 2.222 5.315 8.922 1.00 15.00 C ATOM 0 H THR A 452 3.208 6.683 6.889 1.00 15.00 H new ATOM 0 HA THR A 452 4.604 7.789 9.249 1.00 15.00 H new ATOM 0 HB THR A 452 2.343 7.226 9.860 1.00 15.00 H new ATOM 0 HG1 THR A 452 4.505 5.730 10.775 1.00 15.00 H new ATOM 0 HG21 THR A 452 1.430 4.952 9.576 1.00 15.00 H new ATOM 0 HG22 THR A 452 1.782 5.727 8.014 1.00 15.00 H new ATOM 0 HG23 THR A 452 2.885 4.490 8.662 1.00 15.00 H new ATOM 334 N LEU A 453 5.492 5.563 7.252 1.00 15.00 N ATOM 335 CA LEU A 453 6.446 4.515 6.874 1.00 15.00 C ATOM 336 C LEU A 453 5.901 3.141 7.225 1.00 15.00 C ATOM 337 O LEU A 453 6.349 2.495 8.175 1.00 15.00 O ATOM 338 CB LEU A 453 7.825 4.730 7.521 1.00 15.00 C ATOM 339 CG LEU A 453 8.826 5.573 6.718 1.00 15.00 C ATOM 340 CD1 LEU A 453 9.481 4.737 5.633 1.00 15.00 C ATOM 341 CD2 LEU A 453 8.139 6.768 6.084 1.00 15.00 C ATOM 0 H LEU A 453 5.061 6.036 6.457 1.00 15.00 H new ATOM 0 HA LEU A 453 6.580 4.575 5.794 1.00 15.00 H new ATOM 0 HB2 LEU A 453 7.678 5.205 8.491 1.00 15.00 H new ATOM 0 HB3 LEU A 453 8.272 3.754 7.708 1.00 15.00 H new ATOM 0 HG LEU A 453 9.590 5.927 7.410 1.00 15.00 H new ATOM 0 HD11 LEU A 453 10.187 5.353 5.075 1.00 15.00 H new ATOM 0 HD12 LEU A 453 10.010 3.900 6.088 1.00 15.00 H new ATOM 0 HD13 LEU A 453 8.717 4.357 4.955 1.00 15.00 H new ATOM 0 HD21 LEU A 453 8.868 7.350 5.520 1.00 15.00 H new ATOM 0 HD22 LEU A 453 7.354 6.422 5.412 1.00 15.00 H new ATOM 0 HD23 LEU A 453 7.701 7.392 6.863 1.00 15.00 H new ATOM 353 N GLU A 454 4.904 2.719 6.467 1.00 15.00 N ATOM 354 CA GLU A 454 4.284 1.421 6.663 1.00 15.00 C ATOM 355 C GLU A 454 4.071 0.736 5.333 1.00 15.00 C ATOM 356 O GLU A 454 3.716 1.376 4.346 1.00 15.00 O ATOM 357 CB GLU A 454 2.924 1.542 7.357 1.00 15.00 C ATOM 358 CG GLU A 454 2.987 1.974 8.808 1.00 15.00 C ATOM 359 CD GLU A 454 1.735 1.592 9.568 1.00 15.00 C ATOM 360 OE1 GLU A 454 1.599 0.405 9.938 1.00 15.00 O ATOM 361 OE2 GLU A 454 0.882 2.470 9.806 1.00 15.00 O1- ATOM 0 H GLU A 454 4.504 3.263 5.703 1.00 15.00 H new ATOM 0 HA GLU A 454 4.958 0.839 7.292 1.00 15.00 H new ATOM 0 HB2 GLU A 454 2.313 2.257 6.806 1.00 15.00 H new ATOM 0 HB3 GLU A 454 2.416 0.579 7.301 1.00 15.00 H new ATOM 0 HG2 GLU A 454 3.854 1.517 9.285 1.00 15.00 H new ATOM 0 HG3 GLU A 454 3.127 3.054 8.859 1.00 15.00 H new ATOM 368 N SER A 455 4.282 -0.561 5.309 1.00 15.00 N ATOM 369 CA SER A 455 3.874 -1.357 4.180 1.00 15.00 C ATOM 370 C SER A 455 2.564 -2.056 4.526 1.00 15.00 C ATOM 371 O SER A 455 2.521 -2.938 5.383 1.00 15.00 O ATOM 372 CB SER A 455 4.967 -2.359 3.795 1.00 15.00 C ATOM 373 OG SER A 455 5.347 -3.169 4.895 1.00 15.00 O ATOM 0 H SER A 455 4.734 -1.084 6.059 1.00 15.00 H new ATOM 0 HA SER A 455 3.717 -0.717 3.312 1.00 15.00 H new ATOM 0 HB2 SER A 455 4.610 -2.992 2.983 1.00 15.00 H new ATOM 0 HB3 SER A 455 5.838 -1.821 3.421 1.00 15.00 H new ATOM 0 HG SER A 455 4.558 -3.374 5.438 1.00 15.00 H new ATOM 379 N THR A 456 1.495 -1.617 3.893 1.00 15.00 N ATOM 380 CA THR A 456 0.173 -2.129 4.178 1.00 15.00 C ATOM 381 C THR A 456 -0.241 -3.122 3.106 1.00 15.00 C ATOM 382 O THR A 456 -0.445 -2.758 1.946 1.00 15.00 O ATOM 383 CB THR A 456 -0.861 -0.987 4.272 1.00 15.00 C ATOM 384 OG1 THR A 456 -0.760 -0.136 3.127 1.00 15.00 O ATOM 385 CG2 THR A 456 -0.648 -0.165 5.535 1.00 15.00 C ATOM 0 H THR A 456 1.519 -0.898 3.170 1.00 15.00 H new ATOM 0 HA THR A 456 0.205 -2.634 5.144 1.00 15.00 H new ATOM 0 HB THR A 456 -1.855 -1.433 4.308 1.00 15.00 H new ATOM 0 HG1 THR A 456 -1.169 0.732 3.327 1.00 15.00 H new ATOM 0 HG21 THR A 456 -1.389 0.634 5.579 1.00 15.00 H new ATOM 0 HG22 THR A 456 -0.755 -0.807 6.409 1.00 15.00 H new ATOM 0 HG23 THR A 456 0.352 0.268 5.523 1.00 15.00 H new ATOM 393 N TRP A 457 -0.323 -4.377 3.495 1.00 15.00 N ATOM 394 CA TRP A 457 -0.667 -5.447 2.578 1.00 15.00 C ATOM 395 C TRP A 457 -2.136 -5.783 2.763 1.00 15.00 C ATOM 396 O TRP A 457 -2.728 -6.567 2.021 1.00 15.00 O ATOM 397 CB TRP A 457 0.290 -6.628 2.801 1.00 15.00 C ATOM 398 CG TRP A 457 1.709 -6.171 2.614 1.00 15.00 C ATOM 399 CD1 TRP A 457 2.401 -5.337 3.442 1.00 15.00 C ATOM 400 CD2 TRP A 457 2.596 -6.477 1.528 1.00 15.00 C ATOM 401 NE1 TRP A 457 3.630 -5.056 2.915 1.00 15.00 N ATOM 402 CE2 TRP A 457 3.783 -5.749 1.753 1.00 15.00 C ATOM 403 CE3 TRP A 457 2.506 -7.279 0.387 1.00 15.00 C ATOM 404 CZ2 TRP A 457 4.859 -5.787 0.881 1.00 15.00 C ATOM 405 CZ3 TRP A 457 3.587 -7.331 -0.474 1.00 15.00 C ATOM 406 CH2 TRP A 457 4.748 -6.583 -0.228 1.00 15.00 C ATOM 0 H TRP A 457 -0.154 -4.685 4.453 1.00 15.00 H new ATOM 0 HA TRP A 457 -0.542 -5.154 1.535 1.00 15.00 H new ATOM 0 HB2 TRP A 457 0.157 -7.032 3.805 1.00 15.00 H new ATOM 0 HB3 TRP A 457 0.061 -7.431 2.101 1.00 15.00 H new ATOM 0 HD1 TRP A 457 2.030 -4.953 4.381 1.00 15.00 H new ATOM 0 HE1 TRP A 457 4.321 -4.428 3.326 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.610 -7.847 0.182 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 5.752 -5.210 1.069 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 3.536 -7.959 -1.351 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.570 -6.636 -0.926 1.00 15.00 H new ATOM 417 N GLU A 458 -2.697 -5.157 3.786 1.00 15.00 N ATOM 418 CA GLU A 458 -4.127 -4.970 3.912 1.00 15.00 C ATOM 419 C GLU A 458 -4.416 -3.521 3.520 1.00 15.00 C ATOM 420 O GLU A 458 -3.714 -2.617 3.977 1.00 15.00 O ATOM 421 CB GLU A 458 -4.577 -5.242 5.352 1.00 15.00 C ATOM 422 CG GLU A 458 -4.201 -6.629 5.854 1.00 15.00 C ATOM 423 CD GLU A 458 -4.605 -6.860 7.297 1.00 15.00 C ATOM 424 OE1 GLU A 458 -5.769 -7.243 7.539 1.00 15.00 O ATOM 425 OE2 GLU A 458 -3.755 -6.670 8.196 1.00 15.00 O1- ATOM 0 H GLU A 458 -2.162 -4.761 4.559 1.00 15.00 H new ATOM 0 HA GLU A 458 -4.672 -5.662 3.269 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -4.135 -4.494 6.010 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -5.659 -5.122 5.415 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -4.677 -7.380 5.223 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -3.124 -6.766 5.756 1.00 15.00 H new ATOM 432 N LYS A 459 -5.434 -3.298 2.694 1.00 15.00 N ATOM 433 CA LYS A 459 -5.661 -1.981 2.091 1.00 15.00 C ATOM 434 C LYS A 459 -5.885 -0.895 3.140 1.00 15.00 C ATOM 435 O LYS A 459 -6.786 -1.003 3.974 1.00 15.00 O ATOM 436 CB LYS A 459 -6.877 -2.011 1.163 1.00 15.00 C ATOM 437 CG LYS A 459 -6.749 -2.944 -0.028 1.00 15.00 C ATOM 438 CD LYS A 459 -7.930 -2.761 -0.965 1.00 15.00 C ATOM 439 CE LYS A 459 -7.879 -1.410 -1.663 1.00 15.00 C ATOM 440 NZ LYS A 459 -9.233 -0.931 -2.049 1.00 15.00 N1+ ATOM 0 H LYS A 459 -6.115 -4.008 2.425 1.00 15.00 H new ATOM 0 HA LYS A 459 -4.759 -1.744 1.527 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -7.752 -2.304 1.743 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -7.061 -1.001 0.797 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -5.819 -2.742 -0.559 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -6.703 -3.978 0.314 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -7.933 -3.557 -1.709 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -8.860 -2.847 -0.403 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -7.410 -0.679 -1.004 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -7.254 -1.485 -2.553 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -9.153 -0.008 -2.521 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -9.671 -1.615 -2.698 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -9.823 -0.834 -1.198 1.00 15.00 H new ATOM 454 N PRO A 460 -5.061 0.173 3.100 1.00 15.00 N ATOM 455 CA PRO A 460 -5.257 1.352 3.940 1.00 15.00 C ATOM 456 C PRO A 460 -6.659 1.924 3.755 1.00 15.00 C ATOM 457 O PRO A 460 -7.060 2.258 2.640 1.00 15.00 O ATOM 458 CB PRO A 460 -4.199 2.356 3.453 1.00 15.00 C ATOM 459 CG PRO A 460 -3.609 1.776 2.209 1.00 15.00 C ATOM 460 CD PRO A 460 -3.871 0.296 2.246 1.00 15.00 C ATOM 0 HA PRO A 460 -5.156 1.121 5.000 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -4.649 3.328 3.253 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -3.432 2.510 4.212 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -4.059 2.225 1.323 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -2.539 1.977 2.160 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -4.052 -0.104 1.248 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.023 -0.250 2.660 1.00 15.00 H new ATOM 468 N GLN A 461 -7.398 2.037 4.847 1.00 15.00 N ATOM 469 CA GLN A 461 -8.799 2.433 4.785 1.00 15.00 C ATOM 470 C GLN A 461 -8.957 3.912 4.446 1.00 15.00 C ATOM 471 O GLN A 461 -10.070 4.388 4.227 1.00 15.00 O ATOM 472 CB GLN A 461 -9.503 2.096 6.098 1.00 15.00 C ATOM 473 CG GLN A 461 -9.604 0.598 6.344 1.00 15.00 C ATOM 474 CD GLN A 461 -10.332 0.248 7.627 1.00 15.00 C ATOM 475 OE1 GLN A 461 -10.061 -0.781 8.245 1.00 15.00 O ATOM 476 NE2 GLN A 461 -11.266 1.094 8.038 1.00 15.00 N ATOM 0 H GLN A 461 -7.052 1.860 5.790 1.00 15.00 H new ATOM 0 HA GLN A 461 -9.269 1.868 3.980 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -8.964 2.560 6.924 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -10.504 2.527 6.089 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -10.119 0.133 5.504 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -8.600 0.174 6.377 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -11.463 1.937 7.499 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -11.788 0.902 8.893 1.00 15.00 H new