USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=11 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 Set 1.1: A 448 TYR OH : rot 166:sc= 0.298 USER MOD Set 1.2: A 450 ASN : amide:sc= 0.206 X(o=0.5,f=0.26) USER MOD Set 2.1: A 439 LYS NZ :NH3+ -154:sc= 0.513 (180deg=-0.0764) USER MOD Set 2.2: A 445 THR OG1 : rot 180:sc= 0.478 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+ 140:sc= 1.28 (180deg=0.995) USER MOD Single : A 446 TYR OH : rot 101:sc= -0.614 USER MOD Single : A 447 TYR OH : rot -140:sc= 1.26 USER MOD Single : A 449 ASN : amide:sc= -11.2! C(o=-11!,f=-13!) USER MOD Single : A 452 THR OG1 : rot 180:sc= 0 USER MOD Single : A 455 SER OG : rot 180:sc= 0 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 461 GLN : amide:sc= -0.125 X(o=-0.12,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 27 N TRP A 435 -0.195 6.378 -0.311 1.00 15.00 N ATOM 28 CA TRP A 435 -0.407 4.936 -0.347 1.00 15.00 C ATOM 29 C TRP A 435 -0.130 4.402 -1.744 1.00 15.00 C ATOM 30 O TRP A 435 -0.877 4.682 -2.683 1.00 15.00 O ATOM 31 CB TRP A 435 -1.848 4.595 0.065 1.00 15.00 C ATOM 32 CG TRP A 435 -2.342 5.426 1.206 1.00 15.00 C ATOM 33 CD1 TRP A 435 -3.202 6.482 1.138 1.00 15.00 C ATOM 34 CD2 TRP A 435 -1.978 5.290 2.578 1.00 15.00 C ATOM 35 NE1 TRP A 435 -3.390 7.016 2.389 1.00 15.00 N ATOM 36 CE2 TRP A 435 -2.646 6.302 3.290 1.00 15.00 C ATOM 37 CE3 TRP A 435 -1.149 4.412 3.272 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -2.501 6.460 4.664 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -1.005 4.570 4.632 1.00 15.00 C ATOM 40 CH2 TRP A 435 -1.677 5.589 5.318 1.00 15.00 C ATOM 0 HA TRP A 435 0.280 4.467 0.358 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -2.508 4.735 -0.791 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.902 3.542 0.340 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -3.667 6.845 0.233 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -3.986 7.814 2.611 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -0.628 3.621 2.752 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -3.021 7.243 5.195 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -0.362 3.896 5.179 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.541 5.688 6.385 1.00 15.00 H new ATOM 51 N THR A 436 0.962 3.669 -1.890 1.00 15.00 N ATOM 52 CA THR A 436 1.280 3.041 -3.161 1.00 15.00 C ATOM 53 C THR A 436 0.683 1.646 -3.225 1.00 15.00 C ATOM 54 O THR A 436 1.202 0.719 -2.607 1.00 15.00 O ATOM 55 CB THR A 436 2.805 2.946 -3.396 1.00 15.00 C ATOM 56 OG1 THR A 436 3.355 4.262 -3.553 1.00 15.00 O ATOM 57 CG2 THR A 436 3.129 2.093 -4.627 1.00 15.00 C ATOM 0 H THR A 436 1.640 3.495 -1.148 1.00 15.00 H new ATOM 0 HA THR A 436 0.851 3.669 -3.941 1.00 15.00 H new ATOM 0 HB THR A 436 3.253 2.464 -2.527 1.00 15.00 H new ATOM 0 HG1 THR A 436 4.322 4.197 -3.700 1.00 15.00 H new ATOM 0 HG21 THR A 436 4.209 2.047 -4.764 1.00 15.00 H new ATOM 0 HG22 THR A 436 2.738 1.086 -4.485 1.00 15.00 H new ATOM 0 HG23 THR A 436 2.670 2.539 -5.510 1.00 15.00 H new ATOM 65 N GLU A 437 -0.421 1.507 -3.943 1.00 15.00 N ATOM 66 CA GLU A 437 -0.963 0.193 -4.222 1.00 15.00 C ATOM 67 C GLU A 437 -0.367 -0.331 -5.513 1.00 15.00 C ATOM 68 O GLU A 437 -0.762 0.056 -6.612 1.00 15.00 O ATOM 69 CB GLU A 437 -2.495 0.193 -4.276 1.00 15.00 C ATOM 70 CG GLU A 437 -3.110 1.332 -5.074 1.00 15.00 C ATOM 71 CD GLU A 437 -4.621 1.233 -5.124 1.00 15.00 C ATOM 72 OE1 GLU A 437 -5.257 1.228 -4.052 1.00 15.00 O ATOM 73 OE2 GLU A 437 -5.185 1.149 -6.232 1.00 15.00 O1- ATOM 0 H GLU A 437 -0.953 2.282 -4.338 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.689 -0.470 -3.401 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.828 -0.752 -4.704 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -2.879 0.234 -3.257 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -2.823 2.284 -4.628 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -2.711 1.322 -6.088 1.00 15.00 H new ATOM 80 N ARG A 438 0.636 -1.171 -5.361 1.00 15.00 N ATOM 81 CA ARG A 438 1.385 -1.679 -6.487 1.00 15.00 C ATOM 82 C ARG A 438 1.347 -3.195 -6.471 1.00 15.00 C ATOM 83 O ARG A 438 1.595 -3.815 -5.436 1.00 15.00 O ATOM 84 CB ARG A 438 2.823 -1.171 -6.402 1.00 15.00 C ATOM 85 CG ARG A 438 3.670 -1.465 -7.626 1.00 15.00 C ATOM 86 CD ARG A 438 5.088 -0.957 -7.425 1.00 15.00 C ATOM 87 NE ARG A 438 5.927 -1.147 -8.606 1.00 15.00 N ATOM 88 CZ ARG A 438 7.203 -1.525 -8.549 1.00 15.00 C ATOM 89 NH1 ARG A 438 7.775 -1.757 -7.373 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 7.912 -1.658 -9.661 1.00 15.00 N ATOM 0 H ARG A 438 0.953 -1.519 -4.456 1.00 15.00 H new ATOM 0 HA ARG A 438 0.945 -1.330 -7.421 1.00 15.00 H new ATOM 0 HB2 ARG A 438 2.805 -0.093 -6.239 1.00 15.00 H new ATOM 0 HB3 ARG A 438 3.301 -1.617 -5.530 1.00 15.00 H new ATOM 0 HG2 ARG A 438 3.685 -2.538 -7.816 1.00 15.00 H new ATOM 0 HG3 ARG A 438 3.229 -0.992 -8.503 1.00 15.00 H new ATOM 0 HD2 ARG A 438 5.058 0.103 -7.173 1.00 15.00 H new ATOM 0 HD3 ARG A 438 5.538 -1.474 -6.577 1.00 15.00 H new ATOM 0 HE ARG A 438 5.513 -0.981 -9.524 1.00 15.00 H new ATOM 0 HH11 ARG A 438 7.237 -1.646 -6.513 1.00 15.00 H new ATOM 0 HH12 ARG A 438 8.752 -2.046 -7.329 1.00 15.00 H new ATOM 0 HH21 ARG A 438 7.481 -1.471 -10.566 1.00 15.00 H new ATOM 0 HH22 ARG A 438 8.889 -1.948 -9.611 1.00 15.00 H new ATOM 104 N LYS A 439 1.025 -3.793 -7.599 1.00 15.00 N ATOM 105 CA LYS A 439 0.944 -5.235 -7.670 1.00 15.00 C ATOM 106 C LYS A 439 2.225 -5.811 -8.235 1.00 15.00 C ATOM 107 O LYS A 439 2.620 -5.504 -9.360 1.00 15.00 O ATOM 108 CB LYS A 439 -0.256 -5.681 -8.510 1.00 15.00 C ATOM 109 CG LYS A 439 -0.523 -7.177 -8.423 1.00 15.00 C ATOM 110 CD LYS A 439 -1.638 -7.610 -9.362 1.00 15.00 C ATOM 111 CE LYS A 439 -2.962 -6.934 -9.031 1.00 15.00 C ATOM 112 NZ LYS A 439 -3.462 -7.299 -7.676 1.00 15.00 N1+ ATOM 0 H LYS A 439 0.817 -3.307 -8.471 1.00 15.00 H new ATOM 0 HA LYS A 439 0.806 -5.613 -6.657 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -1.143 -5.140 -8.181 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -0.084 -5.409 -9.551 1.00 15.00 H new ATOM 0 HG2 LYS A 439 0.389 -7.723 -8.666 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -0.789 -7.439 -7.399 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -1.358 -7.375 -10.389 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -1.760 -8.692 -9.305 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -2.840 -5.853 -9.091 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -3.706 -7.213 -9.777 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -4.498 -7.206 -7.651 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -3.198 -8.282 -7.461 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -3.040 -6.665 -6.968 1.00 15.00 H new ATOM 126 N THR A 440 2.860 -6.651 -7.446 1.00 15.00 N ATOM 127 CA THR A 440 4.041 -7.365 -7.886 1.00 15.00 C ATOM 128 C THR A 440 3.630 -8.680 -8.529 1.00 15.00 C ATOM 129 O THR A 440 2.591 -9.254 -8.174 1.00 15.00 O ATOM 130 CB THR A 440 5.001 -7.646 -6.711 1.00 15.00 C ATOM 131 OG1 THR A 440 4.296 -8.302 -5.649 1.00 15.00 O ATOM 132 CG2 THR A 440 5.616 -6.354 -6.195 1.00 15.00 C ATOM 0 H THR A 440 2.576 -6.858 -6.489 1.00 15.00 H new ATOM 0 HA THR A 440 4.564 -6.740 -8.610 1.00 15.00 H new ATOM 0 HB THR A 440 5.801 -8.293 -7.070 1.00 15.00 H new ATOM 0 HG1 THR A 440 4.912 -8.478 -4.908 1.00 15.00 H new ATOM 0 HG21 THR A 440 6.289 -6.577 -5.367 1.00 15.00 H new ATOM 0 HG22 THR A 440 6.175 -5.871 -6.997 1.00 15.00 H new ATOM 0 HG23 THR A 440 4.826 -5.687 -5.851 1.00 15.00 H new ATOM 140 N ALA A 441 4.434 -9.144 -9.485 1.00 15.00 N ATOM 141 CA ALA A 441 4.104 -10.320 -10.290 1.00 15.00 C ATOM 142 C ALA A 441 4.106 -11.606 -9.463 1.00 15.00 C ATOM 143 O ALA A 441 3.983 -12.705 -10.004 1.00 15.00 O ATOM 144 CB ALA A 441 5.068 -10.439 -11.460 1.00 15.00 C ATOM 0 H ALA A 441 5.329 -8.717 -9.723 1.00 15.00 H new ATOM 0 HA ALA A 441 3.091 -10.184 -10.669 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.814 -11.318 -12.053 1.00 15.00 H new ATOM 0 HB2 ALA A 441 4.996 -9.547 -12.083 1.00 15.00 H new ATOM 0 HB3 ALA A 441 6.086 -10.537 -11.084 1.00 15.00 H new ATOM 150 N ASP A 442 4.251 -11.459 -8.154 1.00 15.00 N ATOM 151 CA ASP A 442 4.135 -12.573 -7.227 1.00 15.00 C ATOM 152 C ASP A 442 2.668 -12.772 -6.850 1.00 15.00 C ATOM 153 O ASP A 442 2.292 -13.766 -6.230 1.00 15.00 O ATOM 154 CB ASP A 442 4.995 -12.302 -5.986 1.00 15.00 C ATOM 155 CG ASP A 442 4.905 -13.392 -4.937 1.00 15.00 C ATOM 156 OD1 ASP A 442 5.385 -14.516 -5.190 1.00 15.00 O1- ATOM 157 OD2 ASP A 442 4.371 -13.125 -3.844 1.00 15.00 O ATOM 0 H ASP A 442 4.452 -10.565 -7.706 1.00 15.00 H new ATOM 0 HA ASP A 442 4.495 -13.488 -7.698 1.00 15.00 H new ATOM 0 HB2 ASP A 442 6.035 -12.189 -6.292 1.00 15.00 H new ATOM 0 HB3 ASP A 442 4.689 -11.355 -5.541 1.00 15.00 H new ATOM 162 N GLY A 443 1.838 -11.817 -7.258 1.00 15.00 N ATOM 163 CA GLY A 443 0.419 -11.889 -6.975 1.00 15.00 C ATOM 164 C GLY A 443 0.062 -11.223 -5.665 1.00 15.00 C ATOM 165 O GLY A 443 -0.731 -11.754 -4.885 1.00 15.00 O ATOM 0 H GLY A 443 2.127 -10.991 -7.782 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -0.135 -11.414 -7.785 1.00 15.00 H new ATOM 0 HA3 GLY A 443 0.109 -12.934 -6.946 1.00 15.00 H new ATOM 169 N LYS A 444 0.654 -10.064 -5.415 1.00 15.00 N ATOM 170 CA LYS A 444 0.405 -9.336 -4.175 1.00 15.00 C ATOM 171 C LYS A 444 0.294 -7.837 -4.424 1.00 15.00 C ATOM 172 O LYS A 444 1.166 -7.237 -5.055 1.00 15.00 O ATOM 173 CB LYS A 444 1.518 -9.604 -3.159 1.00 15.00 C ATOM 174 CG LYS A 444 1.528 -11.026 -2.616 1.00 15.00 C ATOM 175 CD LYS A 444 2.650 -11.232 -1.613 1.00 15.00 C ATOM 176 CE LYS A 444 2.578 -12.607 -0.965 1.00 15.00 C ATOM 177 NZ LYS A 444 2.663 -13.703 -1.965 1.00 15.00 N1+ ATOM 0 H LYS A 444 1.308 -9.607 -6.051 1.00 15.00 H new ATOM 0 HA LYS A 444 -0.544 -9.692 -3.773 1.00 15.00 H new ATOM 0 HB2 LYS A 444 2.481 -9.397 -3.626 1.00 15.00 H new ATOM 0 HB3 LYS A 444 1.412 -8.908 -2.327 1.00 15.00 H new ATOM 0 HG2 LYS A 444 0.571 -11.242 -2.142 1.00 15.00 H new ATOM 0 HG3 LYS A 444 1.642 -11.730 -3.440 1.00 15.00 H new ATOM 0 HD2 LYS A 444 3.611 -11.115 -2.113 1.00 15.00 H new ATOM 0 HD3 LYS A 444 2.596 -10.463 -0.843 1.00 15.00 H new ATOM 0 HE2 LYS A 444 3.390 -12.711 -0.245 1.00 15.00 H new ATOM 0 HE3 LYS A 444 1.645 -12.696 -0.409 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 3.254 -14.471 -1.589 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 1.709 -14.066 -2.164 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 3.085 -13.340 -2.843 1.00 15.00 H new ATOM 191 N THR A 445 -0.779 -7.240 -3.928 1.00 15.00 N ATOM 192 CA THR A 445 -0.944 -5.797 -3.985 1.00 15.00 C ATOM 193 C THR A 445 -0.444 -5.175 -2.695 1.00 15.00 C ATOM 194 O THR A 445 -1.176 -5.115 -1.708 1.00 15.00 O ATOM 195 CB THR A 445 -2.417 -5.400 -4.178 1.00 15.00 C ATOM 196 OG1 THR A 445 -3.085 -6.389 -4.981 1.00 15.00 O ATOM 197 CG2 THR A 445 -2.524 -4.041 -4.852 1.00 15.00 C ATOM 0 H THR A 445 -1.550 -7.735 -3.480 1.00 15.00 H new ATOM 0 HA THR A 445 -0.370 -5.435 -4.838 1.00 15.00 H new ATOM 0 HB THR A 445 -2.890 -5.342 -3.198 1.00 15.00 H new ATOM 0 HG1 THR A 445 -4.024 -6.134 -5.100 1.00 15.00 H new ATOM 0 HG21 THR A 445 -3.575 -3.780 -4.979 1.00 15.00 H new ATOM 0 HG22 THR A 445 -2.035 -3.289 -4.233 1.00 15.00 H new ATOM 0 HG23 THR A 445 -2.039 -4.080 -5.828 1.00 15.00 H new ATOM 205 N TYR A 446 0.803 -4.738 -2.684 1.00 15.00 N ATOM 206 CA TYR A 446 1.353 -4.169 -1.476 1.00 15.00 C ATOM 207 C TYR A 446 1.124 -2.688 -1.438 1.00 15.00 C ATOM 208 O TYR A 446 1.236 -1.999 -2.454 1.00 15.00 O ATOM 209 CB TYR A 446 2.845 -4.456 -1.315 1.00 15.00 C ATOM 210 CG TYR A 446 3.791 -3.655 -2.190 1.00 15.00 C ATOM 211 CD1 TYR A 446 3.961 -3.942 -3.537 1.00 15.00 C ATOM 212 CD2 TYR A 446 4.543 -2.623 -1.641 1.00 15.00 C ATOM 213 CE1 TYR A 446 4.852 -3.222 -4.314 1.00 15.00 C ATOM 214 CE2 TYR A 446 5.431 -1.896 -2.408 1.00 15.00 C ATOM 215 CZ TYR A 446 5.584 -2.201 -3.745 1.00 15.00 C ATOM 216 OH TYR A 446 6.473 -1.484 -4.517 1.00 15.00 O ATOM 0 H TYR A 446 1.439 -4.766 -3.481 1.00 15.00 H new ATOM 0 HA TYR A 446 0.832 -4.647 -0.646 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.115 -4.281 -0.273 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.011 -5.515 -1.514 1.00 15.00 H new ATOM 0 HD1 TYR A 446 3.389 -4.740 -3.986 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.430 -2.385 -0.594 1.00 15.00 H new ATOM 0 HE1 TYR A 446 4.973 -3.459 -5.361 1.00 15.00 H new ATOM 0 HE2 TYR A 446 6.002 -1.094 -1.965 1.00 15.00 H new ATOM 0 HH TYR A 446 6.069 -0.628 -4.771 1.00 15.00 H new ATOM 226 N TYR A 447 0.806 -2.205 -0.266 1.00 15.00 N ATOM 227 CA TYR A 447 0.714 -0.794 -0.050 1.00 15.00 C ATOM 228 C TYR A 447 1.924 -0.323 0.739 1.00 15.00 C ATOM 229 O TYR A 447 1.999 -0.504 1.945 1.00 15.00 O ATOM 230 CB TYR A 447 -0.578 -0.425 0.687 1.00 15.00 C ATOM 231 CG TYR A 447 -1.848 -0.569 -0.136 1.00 15.00 C ATOM 232 CD1 TYR A 447 -2.278 -1.806 -0.625 1.00 15.00 C ATOM 233 CD2 TYR A 447 -2.631 0.546 -0.409 1.00 15.00 C ATOM 234 CE1 TYR A 447 -3.446 -1.914 -1.359 1.00 15.00 C ATOM 235 CE2 TYR A 447 -3.798 0.439 -1.138 1.00 15.00 C ATOM 236 CZ TYR A 447 -4.201 -0.790 -1.610 1.00 15.00 C ATOM 237 OH TYR A 447 -5.362 -0.887 -2.344 1.00 15.00 O ATOM 0 H TYR A 447 0.606 -2.776 0.555 1.00 15.00 H new ATOM 0 HA TYR A 447 0.694 -0.297 -1.020 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -0.665 -1.052 1.574 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.501 0.606 1.032 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.690 -2.690 -0.427 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -2.321 1.514 -0.044 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -3.764 -2.876 -1.733 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -4.394 1.317 -1.338 1.00 15.00 H new ATOM 0 HH TYR A 447 -5.434 -0.117 -2.946 1.00 15.00 H new ATOM 247 N TYR A 448 2.884 0.261 0.053 1.00 15.00 N ATOM 248 CA TYR A 448 3.957 0.946 0.750 1.00 15.00 C ATOM 249 C TYR A 448 3.555 2.394 0.993 1.00 15.00 C ATOM 250 O TYR A 448 3.234 3.153 0.074 1.00 15.00 O ATOM 251 CB TYR A 448 5.272 0.896 -0.047 1.00 15.00 C ATOM 252 CG TYR A 448 6.208 2.050 0.274 1.00 15.00 C ATOM 253 CD1 TYR A 448 6.800 2.173 1.528 1.00 15.00 C ATOM 254 CD2 TYR A 448 6.472 3.035 -0.674 1.00 15.00 C ATOM 255 CE1 TYR A 448 7.626 3.245 1.828 1.00 15.00 C ATOM 256 CE2 TYR A 448 7.299 4.103 -0.383 1.00 15.00 C ATOM 257 CZ TYR A 448 7.871 4.205 0.866 1.00 15.00 C ATOM 258 OH TYR A 448 8.682 5.280 1.158 1.00 15.00 O ATOM 0 H TYR A 448 2.946 0.277 -0.965 1.00 15.00 H new ATOM 0 HA TYR A 448 4.125 0.440 1.700 1.00 15.00 H new ATOM 0 HB2 TYR A 448 5.781 -0.045 0.161 1.00 15.00 H new ATOM 0 HB3 TYR A 448 5.044 0.906 -1.113 1.00 15.00 H new ATOM 0 HD1 TYR A 448 6.613 1.421 2.280 1.00 15.00 H new ATOM 0 HD2 TYR A 448 6.023 2.963 -1.653 1.00 15.00 H new ATOM 0 HE1 TYR A 448 8.075 3.329 2.807 1.00 15.00 H new ATOM 0 HE2 TYR A 448 7.496 4.855 -1.132 1.00 15.00 H new ATOM 0 HH TYR A 448 8.938 5.732 0.327 1.00 15.00 H new ATOM 268 N ASN A 449 3.550 2.723 2.271 1.00 15.00 N ATOM 269 CA ASN A 449 3.096 3.998 2.778 1.00 15.00 C ATOM 270 C ASN A 449 4.264 4.916 3.107 1.00 15.00 C ATOM 271 O ASN A 449 5.217 4.513 3.774 1.00 15.00 O ATOM 272 CB ASN A 449 2.265 3.747 4.034 1.00 15.00 C ATOM 273 CG ASN A 449 2.331 4.890 5.017 1.00 15.00 C ATOM 274 OD1 ASN A 449 3.151 4.900 5.935 1.00 15.00 O ATOM 275 ND2 ASN A 449 1.489 5.876 4.812 1.00 15.00 N ATOM 0 H ASN A 449 3.872 2.090 3.004 1.00 15.00 H new ATOM 0 HA ASN A 449 2.498 4.491 2.012 1.00 15.00 H new ATOM 0 HB2 ASN A 449 1.226 3.578 3.749 1.00 15.00 H new ATOM 0 HB3 ASN A 449 2.615 2.836 4.519 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.498 6.691 5.426 1.00 15.00 H new ATOM 0 HD22 ASN A 449 0.825 5.827 4.039 1.00 15.00 H new ATOM 282 N ASN A 450 4.157 6.166 2.683 1.00 15.00 N ATOM 283 CA ASN A 450 5.218 7.135 2.906 1.00 15.00 C ATOM 284 C ASN A 450 4.877 8.052 4.085 1.00 15.00 C ATOM 285 O ASN A 450 5.664 8.916 4.456 1.00 15.00 O ATOM 286 CB ASN A 450 5.470 7.938 1.622 1.00 15.00 C ATOM 287 CG ASN A 450 6.715 8.810 1.692 1.00 15.00 C ATOM 288 OD1 ASN A 450 6.636 10.006 1.970 1.00 15.00 O ATOM 289 ND2 ASN A 450 7.873 8.213 1.449 1.00 15.00 N ATOM 0 H ASN A 450 3.347 6.533 2.183 1.00 15.00 H new ATOM 0 HA ASN A 450 6.135 6.605 3.162 1.00 15.00 H new ATOM 0 HB2 ASN A 450 5.565 7.248 0.783 1.00 15.00 H new ATOM 0 HB3 ASN A 450 4.604 8.569 1.420 1.00 15.00 H new ATOM 0 HD21 ASN A 450 8.741 8.748 1.489 1.00 15.00 H new ATOM 0 HD22 ASN A 450 7.897 7.219 1.222 1.00 15.00 H new ATOM 296 N ARG A 451 3.702 7.847 4.691 1.00 15.00 N ATOM 297 CA ARG A 451 3.336 8.588 5.904 1.00 15.00 C ATOM 298 C ARG A 451 4.287 8.233 7.040 1.00 15.00 C ATOM 299 O ARG A 451 4.888 9.101 7.666 1.00 15.00 O ATOM 300 CB ARG A 451 1.899 8.309 6.357 1.00 15.00 C ATOM 301 CG ARG A 451 0.823 9.006 5.537 1.00 15.00 C ATOM 302 CD ARG A 451 0.899 10.519 5.672 1.00 15.00 C ATOM 303 NE ARG A 451 1.780 11.122 4.674 1.00 15.00 N ATOM 304 CZ ARG A 451 2.384 12.300 4.825 1.00 15.00 C ATOM 305 NH1 ARG A 451 2.327 12.940 5.986 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 3.068 12.821 3.816 1.00 15.00 N ATOM 0 H ARG A 451 2.997 7.184 4.368 1.00 15.00 H new ATOM 0 HA ARG A 451 3.410 9.647 5.657 1.00 15.00 H new ATOM 0 HB2 ARG A 451 1.724 7.234 6.320 1.00 15.00 H new ATOM 0 HB3 ARG A 451 1.796 8.613 7.399 1.00 15.00 H new ATOM 0 HG2 ARG A 451 0.929 8.729 4.488 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -0.160 8.662 5.859 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -0.101 10.941 5.573 1.00 15.00 H new ATOM 0 HD3 ARG A 451 1.255 10.775 6.670 1.00 15.00 H new ATOM 0 HE ARG A 451 1.943 10.609 3.808 1.00 15.00 H new ATOM 0 HH11 ARG A 451 1.819 12.530 6.770 1.00 15.00 H new ATOM 0 HH12 ARG A 451 2.792 13.841 6.095 1.00 15.00 H new ATOM 0 HH21 ARG A 451 3.130 12.320 2.929 1.00 15.00 H new ATOM 0 HH22 ARG A 451 3.532 13.722 3.926 1.00 15.00 H new ATOM 320 N THR A 452 4.412 6.937 7.284 1.00 15.00 N ATOM 321 CA THR A 452 5.199 6.424 8.394 1.00 15.00 C ATOM 322 C THR A 452 6.329 5.519 7.889 1.00 15.00 C ATOM 323 O THR A 452 7.087 4.957 8.686 1.00 15.00 O ATOM 324 CB THR A 452 4.296 5.640 9.367 1.00 15.00 C ATOM 325 OG1 THR A 452 3.026 6.296 9.492 1.00 15.00 O ATOM 326 CG2 THR A 452 4.933 5.529 10.744 1.00 15.00 C ATOM 0 H THR A 452 3.971 6.212 6.718 1.00 15.00 H new ATOM 0 HA THR A 452 5.642 7.271 8.918 1.00 15.00 H new ATOM 0 HB THR A 452 4.162 4.637 8.961 1.00 15.00 H new ATOM 0 HG1 THR A 452 2.457 5.792 10.110 1.00 15.00 H new ATOM 0 HG21 THR A 452 4.272 4.971 11.407 1.00 15.00 H new ATOM 0 HG22 THR A 452 5.888 5.010 10.662 1.00 15.00 H new ATOM 0 HG23 THR A 452 5.097 6.527 11.151 1.00 15.00 H new ATOM 334 N LEU A 453 6.407 5.360 6.558 1.00 15.00 N ATOM 335 CA LEU A 453 7.358 4.432 5.924 1.00 15.00 C ATOM 336 C LEU A 453 6.901 3.002 6.170 1.00 15.00 C ATOM 337 O LEU A 453 7.696 2.061 6.171 1.00 15.00 O ATOM 338 CB LEU A 453 8.791 4.647 6.446 1.00 15.00 C ATOM 339 CG LEU A 453 9.631 5.703 5.711 1.00 15.00 C ATOM 340 CD1 LEU A 453 10.101 5.175 4.368 1.00 15.00 C ATOM 341 CD2 LEU A 453 8.836 6.980 5.506 1.00 15.00 C ATOM 0 H LEU A 453 5.819 5.866 5.896 1.00 15.00 H new ATOM 0 HA LEU A 453 7.376 4.628 4.852 1.00 15.00 H new ATOM 0 HB2 LEU A 453 8.734 4.927 7.498 1.00 15.00 H new ATOM 0 HB3 LEU A 453 9.319 3.695 6.398 1.00 15.00 H new ATOM 0 HG LEU A 453 10.500 5.925 6.330 1.00 15.00 H new ATOM 0 HD11 LEU A 453 10.694 5.938 3.864 1.00 15.00 H new ATOM 0 HD12 LEU A 453 10.710 4.284 4.520 1.00 15.00 H new ATOM 0 HD13 LEU A 453 9.237 4.923 3.754 1.00 15.00 H new ATOM 0 HD21 LEU A 453 9.452 7.712 4.984 1.00 15.00 H new ATOM 0 HD22 LEU A 453 7.947 6.764 4.913 1.00 15.00 H new ATOM 0 HD23 LEU A 453 8.537 7.382 6.474 1.00 15.00 H new ATOM 353 N GLU A 454 5.593 2.853 6.303 1.00 15.00 N ATOM 354 CA GLU A 454 4.985 1.582 6.665 1.00 15.00 C ATOM 355 C GLU A 454 4.649 0.772 5.427 1.00 15.00 C ATOM 356 O GLU A 454 3.869 1.208 4.591 1.00 15.00 O ATOM 357 CB GLU A 454 3.700 1.825 7.461 1.00 15.00 C ATOM 358 CG GLU A 454 3.929 2.375 8.853 1.00 15.00 C ATOM 359 CD GLU A 454 4.383 1.314 9.827 1.00 15.00 C ATOM 360 OE1 GLU A 454 5.591 1.019 9.876 1.00 15.00 O ATOM 361 OE2 GLU A 454 3.526 0.769 10.554 1.00 15.00 O1- ATOM 0 H GLU A 454 4.923 3.609 6.163 1.00 15.00 H new ATOM 0 HA GLU A 454 5.701 1.027 7.272 1.00 15.00 H new ATOM 0 HB2 GLU A 454 3.068 2.519 6.907 1.00 15.00 H new ATOM 0 HB3 GLU A 454 3.151 0.887 7.539 1.00 15.00 H new ATOM 0 HG2 GLU A 454 4.677 3.167 8.809 1.00 15.00 H new ATOM 0 HG3 GLU A 454 3.007 2.828 9.218 1.00 15.00 H new ATOM 368 N SER A 455 5.227 -0.402 5.299 1.00 15.00 N ATOM 369 CA SER A 455 4.821 -1.298 4.239 1.00 15.00 C ATOM 370 C SER A 455 3.694 -2.178 4.760 1.00 15.00 C ATOM 371 O SER A 455 3.913 -3.065 5.581 1.00 15.00 O ATOM 372 CB SER A 455 5.998 -2.141 3.749 1.00 15.00 C ATOM 373 OG SER A 455 7.086 -1.312 3.374 1.00 15.00 O ATOM 0 H SER A 455 5.968 -0.755 5.905 1.00 15.00 H new ATOM 0 HA SER A 455 4.470 -0.720 3.384 1.00 15.00 H new ATOM 0 HB2 SER A 455 6.312 -2.828 4.535 1.00 15.00 H new ATOM 0 HB3 SER A 455 5.688 -2.749 2.899 1.00 15.00 H new ATOM 0 HG SER A 455 7.830 -1.869 3.065 1.00 15.00 H new ATOM 379 N THR A 456 2.488 -1.901 4.302 1.00 15.00 N ATOM 380 CA THR A 456 1.305 -2.537 4.833 1.00 15.00 C ATOM 381 C THR A 456 0.587 -3.288 3.726 1.00 15.00 C ATOM 382 O THR A 456 0.430 -2.795 2.610 1.00 15.00 O ATOM 383 CB THR A 456 0.360 -1.520 5.524 1.00 15.00 C ATOM 384 OG1 THR A 456 -0.774 -2.191 6.086 1.00 15.00 O ATOM 385 CG2 THR A 456 -0.114 -0.440 4.560 1.00 15.00 C ATOM 0 H THR A 456 2.305 -1.231 3.555 1.00 15.00 H new ATOM 0 HA THR A 456 1.615 -3.246 5.601 1.00 15.00 H new ATOM 0 HB THR A 456 0.931 -1.039 6.318 1.00 15.00 H new ATOM 0 HG1 THR A 456 -1.360 -1.536 6.520 1.00 15.00 H new ATOM 0 HG21 THR A 456 -0.774 0.252 5.084 1.00 15.00 H new ATOM 0 HG22 THR A 456 0.747 0.104 4.171 1.00 15.00 H new ATOM 0 HG23 THR A 456 -0.655 -0.902 3.734 1.00 15.00 H new ATOM 393 N TRP A 457 0.197 -4.506 4.029 1.00 15.00 N ATOM 394 CA TRP A 457 -0.303 -5.414 3.022 1.00 15.00 C ATOM 395 C TRP A 457 -1.772 -5.707 3.285 1.00 15.00 C ATOM 396 O TRP A 457 -2.376 -6.612 2.706 1.00 15.00 O ATOM 397 CB TRP A 457 0.605 -6.658 2.992 1.00 15.00 C ATOM 398 CG TRP A 457 2.008 -6.259 2.602 1.00 15.00 C ATOM 399 CD1 TRP A 457 2.824 -5.402 3.287 1.00 15.00 C ATOM 400 CD2 TRP A 457 2.749 -6.657 1.438 1.00 15.00 C ATOM 401 NE1 TRP A 457 3.982 -5.188 2.599 1.00 15.00 N ATOM 402 CE2 TRP A 457 3.972 -5.952 1.473 1.00 15.00 C ATOM 403 CE3 TRP A 457 2.504 -7.521 0.366 1.00 15.00 C ATOM 404 CZ2 TRP A 457 4.932 -6.069 0.482 1.00 15.00 C ATOM 405 CZ3 TRP A 457 3.475 -7.654 -0.615 1.00 15.00 C ATOM 406 CH2 TRP A 457 4.672 -6.923 -0.557 1.00 15.00 C ATOM 0 H TRP A 457 0.217 -4.893 4.973 1.00 15.00 H new ATOM 0 HA TRP A 457 -0.267 -4.977 2.024 1.00 15.00 H new ATOM 0 HB2 TRP A 457 0.612 -7.138 3.971 1.00 15.00 H new ATOM 0 HB3 TRP A 457 0.214 -7.388 2.283 1.00 15.00 H new ATOM 0 HD1 TRP A 457 2.585 -4.956 4.241 1.00 15.00 H new ATOM 0 HE1 TRP A 457 4.733 -4.558 2.882 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.578 -8.073 0.303 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 5.853 -5.507 0.527 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 3.307 -8.332 -1.439 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.401 -7.036 -1.346 1.00 15.00 H new ATOM 417 N GLU A 458 -2.341 -4.868 4.142 1.00 15.00 N ATOM 418 CA GLU A 458 -3.773 -4.820 4.364 1.00 15.00 C ATOM 419 C GLU A 458 -4.292 -3.514 3.761 1.00 15.00 C ATOM 420 O GLU A 458 -3.662 -2.469 3.915 1.00 15.00 O ATOM 421 CB GLU A 458 -4.082 -4.878 5.864 1.00 15.00 C ATOM 422 CG GLU A 458 -5.323 -5.690 6.203 1.00 15.00 C ATOM 423 CD GLU A 458 -6.556 -5.235 5.451 1.00 15.00 C ATOM 424 OE1 GLU A 458 -6.786 -5.729 4.326 1.00 15.00 O ATOM 425 OE2 GLU A 458 -7.304 -4.385 5.980 1.00 15.00 O1- ATOM 0 H GLU A 458 -1.815 -4.199 4.704 1.00 15.00 H new ATOM 0 HA GLU A 458 -4.260 -5.674 3.894 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -3.226 -5.305 6.386 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -4.210 -3.863 6.239 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -5.135 -6.740 5.979 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -5.513 -5.622 7.274 1.00 15.00 H new ATOM 432 N LYS A 459 -5.437 -3.579 3.097 1.00 15.00 N ATOM 433 CA LYS A 459 -5.959 -2.452 2.322 1.00 15.00 C ATOM 434 C LYS A 459 -6.400 -1.289 3.217 1.00 15.00 C ATOM 435 O LYS A 459 -7.356 -1.416 3.983 1.00 15.00 O ATOM 436 CB LYS A 459 -7.138 -2.920 1.469 1.00 15.00 C ATOM 437 CG LYS A 459 -6.794 -4.085 0.559 1.00 15.00 C ATOM 438 CD LYS A 459 -8.020 -4.615 -0.163 1.00 15.00 C ATOM 439 CE LYS A 459 -7.690 -5.870 -0.951 1.00 15.00 C ATOM 440 NZ LYS A 459 -8.877 -6.425 -1.647 1.00 15.00 N1+ ATOM 0 H LYS A 459 -6.031 -4.408 3.077 1.00 15.00 H new ATOM 0 HA LYS A 459 -5.153 -2.088 1.685 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -7.959 -3.210 2.124 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -7.493 -2.086 0.863 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -6.050 -3.768 -0.172 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -6.344 -4.885 1.147 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -8.806 -4.832 0.560 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -8.408 -3.851 -0.836 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -6.915 -5.644 -1.683 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -7.282 -6.623 -0.277 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -8.603 -7.280 -2.171 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -9.608 -6.666 -0.948 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -9.253 -5.718 -2.310 1.00 15.00 H new ATOM 454 N PRO A 460 -5.697 -0.142 3.145 1.00 15.00 N ATOM 455 CA PRO A 460 -6.091 1.072 3.854 1.00 15.00 C ATOM 456 C PRO A 460 -7.230 1.797 3.143 1.00 15.00 C ATOM 457 O PRO A 460 -7.144 2.099 1.950 1.00 15.00 O ATOM 458 CB PRO A 460 -4.827 1.945 3.850 1.00 15.00 C ATOM 459 CG PRO A 460 -3.773 1.169 3.128 1.00 15.00 C ATOM 460 CD PRO A 460 -4.464 0.062 2.382 1.00 15.00 C ATOM 0 HA PRO A 460 -6.455 0.849 4.857 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -5.015 2.897 3.354 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -4.511 2.173 4.868 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -3.226 1.813 2.440 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -3.046 0.763 3.831 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -4.672 0.342 1.349 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.856 -0.842 2.351 1.00 15.00 H new ATOM 468 N GLN A 461 -8.284 2.106 3.886 1.00 15.00 N ATOM 469 CA GLN A 461 -9.470 2.725 3.308 1.00 15.00 C ATOM 470 C GLN A 461 -9.277 4.236 3.173 1.00 15.00 C ATOM 471 O GLN A 461 -10.116 4.935 2.612 1.00 15.00 O ATOM 472 CB GLN A 461 -10.701 2.417 4.170 1.00 15.00 C ATOM 473 CG GLN A 461 -12.019 2.817 3.524 1.00 15.00 C ATOM 474 CD GLN A 461 -12.281 2.080 2.222 1.00 15.00 C ATOM 475 OE1 GLN A 461 -11.868 0.933 2.047 1.00 15.00 O ATOM 476 NE2 GLN A 461 -12.948 2.742 1.290 1.00 15.00 N ATOM 0 H GLN A 461 -8.342 1.938 4.890 1.00 15.00 H new ATOM 0 HA GLN A 461 -9.627 2.310 2.312 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -10.723 1.349 4.387 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -10.603 2.934 5.124 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -12.835 2.619 4.219 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -12.015 3.890 3.335 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -13.274 3.691 1.473 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -13.136 2.303 0.389 1.00 15.00 H new