USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 212 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 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 171:sc= -0.0012 (180deg=-0.0656) USER MOD Single : A 440 THR OG1 : rot 88:sc= -0.0198 USER MOD Single : A 444 LYS NZ :NH3+ 161:sc= 1.27 (180deg=-0.0743!) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 446 TYR OH : rot -30:sc= -1.39! USER MOD Single : A 447 TYR OH : rot 180:sc= -0.0209 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 449 ASN : amide:sc= -4.54! C(o=-4.5!,f=-11!) USER MOD Single : A 450 ASN : amide:sc= -0.0938 X(o=-0.094,f=-0.52) USER MOD Single : A 452 THR OG1 : rot -39:sc= 0.64 USER MOD Single : A 455 SER OG : rot 14:sc= 1.02 USER MOD Single : A 456 THR OG1 : rot -89:sc= 1.26 USER MOD Single : A 459 LYS NZ :NH3+ 163:sc= 1.1 (180deg=0.849) USER MOD ----------------------------------------------------------------- ATOM 29 N TRP A 435 4.712 -2.077 4.941 1.00 15.00 N ATOM 30 CA TRP A 435 3.553 -1.626 4.185 1.00 15.00 C ATOM 31 C TRP A 435 3.872 -0.284 3.528 1.00 15.00 C ATOM 32 O TRP A 435 4.232 0.670 4.219 1.00 15.00 O ATOM 33 CB TRP A 435 2.329 -1.456 5.102 1.00 15.00 C ATOM 34 CG TRP A 435 2.031 -2.645 5.969 1.00 15.00 C ATOM 35 CD1 TRP A 435 2.019 -2.678 7.333 1.00 15.00 C ATOM 36 CD2 TRP A 435 1.712 -3.972 5.535 1.00 15.00 C ATOM 37 NE1 TRP A 435 1.706 -3.941 7.774 1.00 15.00 N ATOM 38 CE2 TRP A 435 1.517 -4.753 6.687 1.00 15.00 C ATOM 39 CE3 TRP A 435 1.573 -4.573 4.284 1.00 15.00 C ATOM 40 CZ2 TRP A 435 1.191 -6.106 6.622 1.00 15.00 C ATOM 41 CZ3 TRP A 435 1.253 -5.915 4.223 1.00 15.00 C ATOM 42 CH2 TRP A 435 1.065 -6.668 5.382 1.00 15.00 C ATOM 0 HA TRP A 435 3.321 -2.376 3.428 1.00 15.00 H new ATOM 0 HB2 TRP A 435 2.487 -0.587 5.741 1.00 15.00 H new ATOM 0 HB3 TRP A 435 1.456 -1.244 4.485 1.00 15.00 H new ATOM 0 HD1 TRP A 435 2.226 -1.833 7.973 1.00 15.00 H new ATOM 0 HE1 TRP A 435 1.627 -4.227 8.750 1.00 15.00 H new ATOM 0 HE3 TRP A 435 1.713 -3.999 3.380 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 1.043 -6.690 7.519 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 1.146 -6.391 3.259 1.00 15.00 H new ATOM 0 HH2 TRP A 435 0.815 -7.715 5.298 1.00 15.00 H new ATOM 53 N THR A 436 3.746 -0.200 2.212 1.00 15.00 N ATOM 54 CA THR A 436 4.026 1.046 1.511 1.00 15.00 C ATOM 55 C THR A 436 2.776 1.903 1.407 1.00 15.00 C ATOM 56 O THR A 436 1.875 1.611 0.619 1.00 15.00 O ATOM 57 CB THR A 436 4.579 0.795 0.091 1.00 15.00 C ATOM 58 OG1 THR A 436 5.827 0.094 0.170 1.00 15.00 O ATOM 59 CG2 THR A 436 4.763 2.108 -0.672 1.00 15.00 C ATOM 0 H THR A 436 3.455 -0.971 1.612 1.00 15.00 H new ATOM 0 HA THR A 436 4.783 1.569 2.095 1.00 15.00 H new ATOM 0 HB THR A 436 3.856 0.187 -0.453 1.00 15.00 H new ATOM 0 HG1 THR A 436 6.171 -0.064 -0.734 1.00 15.00 H new ATOM 0 HG21 THR A 436 5.153 1.898 -1.668 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.803 2.616 -0.758 1.00 15.00 H new ATOM 0 HG23 THR A 436 5.464 2.746 -0.134 1.00 15.00 H new ATOM 67 N GLU A 437 2.712 2.953 2.212 1.00 15.00 N ATOM 68 CA GLU A 437 1.642 3.924 2.085 1.00 15.00 C ATOM 69 C GLU A 437 2.080 5.007 1.116 1.00 15.00 C ATOM 70 O GLU A 437 2.750 5.968 1.498 1.00 15.00 O ATOM 71 CB GLU A 437 1.262 4.543 3.438 1.00 15.00 C ATOM 72 CG GLU A 437 0.894 3.528 4.512 1.00 15.00 C ATOM 73 CD GLU A 437 0.230 4.173 5.713 1.00 15.00 C ATOM 74 OE1 GLU A 437 0.924 4.880 6.479 1.00 15.00 O ATOM 75 OE2 GLU A 437 -0.994 3.986 5.894 1.00 15.00 O1- ATOM 0 H GLU A 437 3.384 3.151 2.954 1.00 15.00 H new ATOM 0 HA GLU A 437 0.755 3.415 1.709 1.00 15.00 H new ATOM 0 HB2 GLU A 437 2.097 5.146 3.795 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.420 5.220 3.291 1.00 15.00 H new ATOM 0 HG2 GLU A 437 0.224 2.781 4.087 1.00 15.00 H new ATOM 0 HG3 GLU A 437 1.793 3.003 4.835 1.00 15.00 H new ATOM 82 N ARG A 438 1.755 4.817 -0.150 1.00 15.00 N ATOM 83 CA ARG A 438 2.193 5.735 -1.182 1.00 15.00 C ATOM 84 C ARG A 438 1.013 6.611 -1.632 1.00 15.00 C ATOM 85 O ARG A 438 -0.064 6.080 -1.912 1.00 15.00 O ATOM 86 CB ARG A 438 2.754 4.954 -2.372 1.00 15.00 C ATOM 87 CG ARG A 438 3.245 5.839 -3.507 1.00 15.00 C ATOM 88 CD ARG A 438 3.873 5.020 -4.620 1.00 15.00 C ATOM 89 NE ARG A 438 5.137 4.403 -4.214 1.00 15.00 N ATOM 90 CZ ARG A 438 5.666 3.329 -4.801 1.00 15.00 C ATOM 91 NH1 ARG A 438 4.991 2.682 -5.744 1.00 15.00 N1+ ATOM 92 NH2 ARG A 438 6.864 2.897 -4.426 1.00 15.00 N ATOM 0 H ARG A 438 1.191 4.037 -0.486 1.00 15.00 H new ATOM 0 HA ARG A 438 2.978 6.376 -0.782 1.00 15.00 H new ATOM 0 HB2 ARG A 438 3.578 4.328 -2.029 1.00 15.00 H new ATOM 0 HB3 ARG A 438 1.982 4.285 -2.753 1.00 15.00 H new ATOM 0 HG2 ARG A 438 2.411 6.417 -3.905 1.00 15.00 H new ATOM 0 HG3 ARG A 438 3.974 6.553 -3.124 1.00 15.00 H new ATOM 0 HD2 ARG A 438 3.176 4.242 -4.933 1.00 15.00 H new ATOM 0 HD3 ARG A 438 4.046 5.660 -5.485 1.00 15.00 H new ATOM 0 HE ARG A 438 5.644 4.821 -3.434 1.00 15.00 H new ATOM 0 HH11 ARG A 438 4.065 3.006 -6.022 1.00 15.00 H new ATOM 0 HH12 ARG A 438 5.399 1.861 -6.191 1.00 15.00 H new ATOM 0 HH21 ARG A 438 7.376 3.386 -3.692 1.00 15.00 H new ATOM 0 HH22 ARG A 438 7.273 2.076 -4.872 1.00 15.00 H new ATOM 106 N LYS A 439 1.188 7.937 -1.727 1.00 15.00 N ATOM 107 CA LYS A 439 0.084 8.797 -2.085 1.00 15.00 C ATOM 108 C LYS A 439 0.015 8.967 -3.594 1.00 15.00 C ATOM 109 O LYS A 439 0.932 9.503 -4.216 1.00 15.00 O ATOM 110 CB LYS A 439 0.218 10.160 -1.395 1.00 15.00 C ATOM 111 CG LYS A 439 -0.901 11.132 -1.735 1.00 15.00 C ATOM 112 CD LYS A 439 -0.817 12.401 -0.899 1.00 15.00 C ATOM 113 CE LYS A 439 0.458 13.188 -1.169 1.00 15.00 C ATOM 114 NZ LYS A 439 0.518 13.711 -2.560 1.00 15.00 N1+ ATOM 0 H LYS A 439 2.072 8.417 -1.562 1.00 15.00 H new ATOM 0 HA LYS A 439 -0.842 8.332 -1.746 1.00 15.00 H new ATOM 0 HB2 LYS A 439 0.241 10.010 -0.316 1.00 15.00 H new ATOM 0 HB3 LYS A 439 1.172 10.606 -1.675 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -0.851 11.389 -2.793 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -1.865 10.650 -1.569 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -1.681 13.030 -1.110 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -0.863 12.140 0.158 1.00 15.00 H new ATOM 0 HE2 LYS A 439 0.523 14.020 -0.468 1.00 15.00 H new ATOM 0 HE3 LYS A 439 1.322 12.549 -0.987 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 1.323 14.363 -2.651 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 0.636 12.919 -3.224 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -0.364 14.217 -2.779 1.00 15.00 H new ATOM 128 N THR A 440 -1.067 8.494 -4.173 1.00 15.00 N ATOM 129 CA THR A 440 -1.312 8.672 -5.592 1.00 15.00 C ATOM 130 C THR A 440 -2.080 9.973 -5.829 1.00 15.00 C ATOM 131 O THR A 440 -2.984 10.314 -5.059 1.00 15.00 O ATOM 132 CB THR A 440 -2.120 7.483 -6.149 1.00 15.00 C ATOM 133 OG1 THR A 440 -2.209 6.453 -5.158 1.00 15.00 O ATOM 134 CG2 THR A 440 -1.469 6.921 -7.400 1.00 15.00 C ATOM 0 H THR A 440 -1.797 7.979 -3.681 1.00 15.00 H new ATOM 0 HA THR A 440 -0.353 8.720 -6.108 1.00 15.00 H new ATOM 0 HB THR A 440 -3.118 7.839 -6.406 1.00 15.00 H new ATOM 0 HG1 THR A 440 -2.993 6.611 -4.592 1.00 15.00 H new ATOM 0 HG21 THR A 440 -2.059 6.084 -7.772 1.00 15.00 H new ATOM 0 HG22 THR A 440 -1.418 7.697 -8.164 1.00 15.00 H new ATOM 0 HG23 THR A 440 -0.462 6.578 -7.163 1.00 15.00 H new ATOM 142 N ALA A 441 -1.718 10.693 -6.896 1.00 15.00 N ATOM 143 CA ALA A 441 -2.257 12.033 -7.165 1.00 15.00 C ATOM 144 C ALA A 441 -3.761 12.011 -7.424 1.00 15.00 C ATOM 145 O ALA A 441 -4.409 13.060 -7.471 1.00 15.00 O ATOM 146 CB ALA A 441 -1.531 12.668 -8.342 1.00 15.00 C ATOM 0 H ALA A 441 -1.048 10.368 -7.593 1.00 15.00 H new ATOM 0 HA ALA A 441 -2.090 12.633 -6.270 1.00 15.00 H new ATOM 0 HB1 ALA A 441 -1.941 13.660 -8.530 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -0.469 12.752 -8.112 1.00 15.00 H new ATOM 0 HB3 ALA A 441 -1.663 12.047 -9.228 1.00 15.00 H new ATOM 152 N ASP A 442 -4.311 10.816 -7.585 1.00 15.00 N ATOM 153 CA ASP A 442 -5.752 10.640 -7.736 1.00 15.00 C ATOM 154 C ASP A 442 -6.485 11.017 -6.443 1.00 15.00 C ATOM 155 O ASP A 442 -7.713 11.104 -6.409 1.00 15.00 O ATOM 156 CB ASP A 442 -6.058 9.189 -8.115 1.00 15.00 C ATOM 157 CG ASP A 442 -7.533 8.938 -8.350 1.00 15.00 C ATOM 158 OD1 ASP A 442 -8.026 9.236 -9.457 1.00 15.00 O ATOM 159 OD2 ASP A 442 -8.201 8.412 -7.437 1.00 15.00 O1- ATOM 0 H ASP A 442 -3.778 9.947 -7.615 1.00 15.00 H new ATOM 0 HA ASP A 442 -6.103 11.300 -8.529 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -5.503 8.930 -9.016 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -5.705 8.530 -7.322 1.00 15.00 H new ATOM 164 N GLY A 443 -5.719 11.248 -5.385 1.00 15.00 N ATOM 165 CA GLY A 443 -6.298 11.610 -4.108 1.00 15.00 C ATOM 166 C GLY A 443 -6.595 10.399 -3.259 1.00 15.00 C ATOM 167 O GLY A 443 -7.497 10.416 -2.424 1.00 15.00 O ATOM 0 H GLY A 443 -4.701 11.190 -5.390 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -5.614 12.269 -3.573 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -7.218 12.172 -4.273 1.00 15.00 H new ATOM 171 N LYS A 444 -5.827 9.344 -3.473 1.00 15.00 N ATOM 172 CA LYS A 444 -5.978 8.119 -2.708 1.00 15.00 C ATOM 173 C LYS A 444 -4.618 7.511 -2.408 1.00 15.00 C ATOM 174 O LYS A 444 -3.786 7.351 -3.300 1.00 15.00 O ATOM 175 CB LYS A 444 -6.859 7.104 -3.449 1.00 15.00 C ATOM 176 CG LYS A 444 -6.440 6.827 -4.887 1.00 15.00 C ATOM 177 CD LYS A 444 -6.979 5.485 -5.362 1.00 15.00 C ATOM 178 CE LYS A 444 -6.710 5.244 -6.838 1.00 15.00 C ATOM 179 NZ LYS A 444 -7.763 5.835 -7.701 1.00 15.00 N1+ ATOM 0 H LYS A 444 -5.088 9.312 -4.175 1.00 15.00 H new ATOM 0 HA LYS A 444 -6.470 8.371 -1.768 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -6.852 6.165 -2.896 1.00 15.00 H new ATOM 0 HB3 LYS A 444 -7.887 7.467 -3.448 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -6.808 7.621 -5.536 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -5.353 6.833 -4.961 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -6.524 4.686 -4.777 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -8.053 5.442 -5.179 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -5.743 5.670 -7.104 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -6.648 4.172 -7.025 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -7.400 5.938 -8.670 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -8.596 5.213 -7.707 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -8.031 6.769 -7.331 1.00 15.00 H new ATOM 193 N THR A 445 -4.395 7.182 -1.151 1.00 15.00 N ATOM 194 CA THR A 445 -3.168 6.531 -0.737 1.00 15.00 C ATOM 195 C THR A 445 -3.337 5.015 -0.814 1.00 15.00 C ATOM 196 O THR A 445 -4.192 4.453 -0.130 1.00 15.00 O ATOM 197 CB THR A 445 -2.806 6.937 0.707 1.00 15.00 C ATOM 198 OG1 THR A 445 -2.818 8.366 0.832 1.00 15.00 O ATOM 199 CG2 THR A 445 -1.439 6.402 1.106 1.00 15.00 C ATOM 0 H THR A 445 -5.054 7.357 -0.393 1.00 15.00 H new ATOM 0 HA THR A 445 -2.364 6.843 -1.404 1.00 15.00 H new ATOM 0 HB THR A 445 -3.551 6.503 1.374 1.00 15.00 H new ATOM 0 HG1 THR A 445 -2.589 8.616 1.752 1.00 15.00 H new ATOM 0 HG21 THR A 445 -1.214 6.705 2.128 1.00 15.00 H new ATOM 0 HG22 THR A 445 -1.441 5.314 1.043 1.00 15.00 H new ATOM 0 HG23 THR A 445 -0.681 6.803 0.433 1.00 15.00 H new ATOM 207 N TYR A 446 -2.546 4.354 -1.648 1.00 15.00 N ATOM 208 CA TYR A 446 -2.680 2.916 -1.801 1.00 15.00 C ATOM 209 C TYR A 446 -1.576 2.202 -1.038 1.00 15.00 C ATOM 210 O TYR A 446 -0.411 2.610 -1.090 1.00 15.00 O ATOM 211 CB TYR A 446 -2.680 2.503 -3.282 1.00 15.00 C ATOM 212 CG TYR A 446 -1.360 2.634 -4.021 1.00 15.00 C ATOM 213 CD1 TYR A 446 -0.932 3.852 -4.536 1.00 15.00 C ATOM 214 CD2 TYR A 446 -0.561 1.517 -4.235 1.00 15.00 C ATOM 215 CE1 TYR A 446 0.256 3.951 -5.238 1.00 15.00 C ATOM 216 CE2 TYR A 446 0.628 1.612 -4.931 1.00 15.00 C ATOM 217 CZ TYR A 446 1.031 2.828 -5.431 1.00 15.00 C ATOM 218 OH TYR A 446 2.210 2.918 -6.135 1.00 15.00 O ATOM 0 H TYR A 446 -1.818 4.783 -2.219 1.00 15.00 H new ATOM 0 HA TYR A 446 -3.642 2.620 -1.383 1.00 15.00 H new ATOM 0 HB2 TYR A 446 -3.006 1.465 -3.347 1.00 15.00 H new ATOM 0 HB3 TYR A 446 -3.425 3.104 -3.804 1.00 15.00 H new ATOM 0 HD1 TYR A 446 -1.536 4.735 -4.386 1.00 15.00 H new ATOM 0 HD2 TYR A 446 -0.875 0.558 -3.850 1.00 15.00 H new ATOM 0 HE1 TYR A 446 0.575 4.904 -5.633 1.00 15.00 H new ATOM 0 HE2 TYR A 446 1.239 0.734 -5.082 1.00 15.00 H new ATOM 0 HH TYR A 446 2.139 3.632 -6.802 1.00 15.00 H new ATOM 228 N TYR A 447 -1.932 1.136 -0.332 1.00 15.00 N ATOM 229 CA TYR A 447 -0.970 0.430 0.485 1.00 15.00 C ATOM 230 C TYR A 447 -0.476 -0.803 -0.256 1.00 15.00 C ATOM 231 O TYR A 447 -1.088 -1.864 -0.206 1.00 15.00 O ATOM 232 CB TYR A 447 -1.576 0.047 1.842 1.00 15.00 C ATOM 233 CG TYR A 447 -2.576 1.061 2.362 1.00 15.00 C ATOM 234 CD1 TYR A 447 -2.205 2.377 2.604 1.00 15.00 C ATOM 235 CD2 TYR A 447 -3.896 0.701 2.601 1.00 15.00 C ATOM 236 CE1 TYR A 447 -3.118 3.306 3.062 1.00 15.00 C ATOM 237 CE2 TYR A 447 -4.816 1.621 3.062 1.00 15.00 C ATOM 238 CZ TYR A 447 -4.423 2.923 3.289 1.00 15.00 C ATOM 239 OH TYR A 447 -5.338 3.848 3.743 1.00 15.00 O ATOM 0 H TYR A 447 -2.875 0.748 -0.312 1.00 15.00 H new ATOM 0 HA TYR A 447 -0.123 1.089 0.678 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -2.066 -0.923 1.752 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.774 -0.068 2.571 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.183 2.680 2.431 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -4.208 -0.317 2.423 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -2.812 4.326 3.241 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -5.838 1.323 3.244 1.00 15.00 H new ATOM 0 HH TYR A 447 -6.212 3.418 3.851 1.00 15.00 H new ATOM 249 N TYR A 448 0.604 -0.636 -0.989 1.00 15.00 N ATOM 250 CA TYR A 448 1.200 -1.736 -1.726 1.00 15.00 C ATOM 251 C TYR A 448 2.227 -2.463 -0.863 1.00 15.00 C ATOM 252 O TYR A 448 3.190 -1.867 -0.377 1.00 15.00 O ATOM 253 CB TYR A 448 1.847 -1.204 -3.010 1.00 15.00 C ATOM 254 CG TYR A 448 2.856 -2.136 -3.651 1.00 15.00 C ATOM 255 CD1 TYR A 448 2.455 -3.264 -4.360 1.00 15.00 C ATOM 256 CD2 TYR A 448 4.218 -1.878 -3.548 1.00 15.00 C ATOM 257 CE1 TYR A 448 3.386 -4.104 -4.949 1.00 15.00 C ATOM 258 CE2 TYR A 448 5.151 -2.713 -4.130 1.00 15.00 C ATOM 259 CZ TYR A 448 4.732 -3.824 -4.828 1.00 15.00 C ATOM 260 OH TYR A 448 5.663 -4.652 -5.412 1.00 15.00 O ATOM 0 H TYR A 448 1.091 0.254 -1.092 1.00 15.00 H new ATOM 0 HA TYR A 448 0.421 -2.450 -1.994 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.061 -0.990 -3.734 1.00 15.00 H new ATOM 0 HB3 TYR A 448 2.340 -0.258 -2.786 1.00 15.00 H new ATOM 0 HD1 TYR A 448 1.403 -3.488 -4.453 1.00 15.00 H new ATOM 0 HD2 TYR A 448 4.553 -1.008 -3.002 1.00 15.00 H new ATOM 0 HE1 TYR A 448 3.060 -4.974 -5.500 1.00 15.00 H new ATOM 0 HE2 TYR A 448 6.205 -2.496 -4.038 1.00 15.00 H new ATOM 0 HH TYR A 448 6.564 -4.310 -5.232 1.00 15.00 H new ATOM 270 N ASN A 449 2.004 -3.752 -0.662 1.00 15.00 N ATOM 271 CA ASN A 449 2.903 -4.577 0.120 1.00 15.00 C ATOM 272 C ASN A 449 3.909 -5.279 -0.780 1.00 15.00 C ATOM 273 O ASN A 449 3.536 -5.917 -1.762 1.00 15.00 O ATOM 274 CB ASN A 449 2.108 -5.603 0.923 1.00 15.00 C ATOM 275 CG ASN A 449 2.980 -6.723 1.452 1.00 15.00 C ATOM 276 OD1 ASN A 449 3.077 -7.787 0.844 1.00 15.00 O ATOM 277 ND2 ASN A 449 3.653 -6.481 2.566 1.00 15.00 N ATOM 0 H ASN A 449 1.197 -4.252 -1.036 1.00 15.00 H new ATOM 0 HA ASN A 449 3.450 -3.934 0.809 1.00 15.00 H new ATOM 0 HB2 ASN A 449 1.615 -5.104 1.758 1.00 15.00 H new ATOM 0 HB3 ASN A 449 1.323 -6.023 0.294 1.00 15.00 H new ATOM 0 HD21 ASN A 449 4.279 -7.190 2.948 1.00 15.00 H new ATOM 0 HD22 ASN A 449 3.546 -5.585 3.042 1.00 15.00 H new ATOM 284 N ASN A 450 5.176 -5.190 -0.410 1.00 15.00 N ATOM 285 CA ASN A 450 6.256 -5.757 -1.206 1.00 15.00 C ATOM 286 C ASN A 450 6.597 -7.161 -0.728 1.00 15.00 C ATOM 287 O ASN A 450 7.407 -7.856 -1.338 1.00 15.00 O ATOM 288 CB ASN A 450 7.498 -4.862 -1.130 1.00 15.00 C ATOM 289 CG ASN A 450 7.921 -4.577 0.303 1.00 15.00 C ATOM 290 OD1 ASN A 450 7.436 -3.631 0.921 1.00 15.00 O ATOM 291 ND2 ASN A 450 8.823 -5.385 0.841 1.00 15.00 N ATOM 0 H ASN A 450 5.485 -4.726 0.444 1.00 15.00 H new ATOM 0 HA ASN A 450 5.923 -5.815 -2.242 1.00 15.00 H new ATOM 0 HB2 ASN A 450 8.321 -5.341 -1.660 1.00 15.00 H new ATOM 0 HB3 ASN A 450 7.296 -3.920 -1.640 1.00 15.00 H new ATOM 0 HD21 ASN A 450 9.138 -5.232 1.799 1.00 15.00 H new ATOM 0 HD22 ASN A 450 9.203 -6.160 0.297 1.00 15.00 H new ATOM 298 N ARG A 451 5.977 -7.571 0.373 1.00 15.00 N ATOM 299 CA ARG A 451 6.234 -8.891 0.946 1.00 15.00 C ATOM 300 C ARG A 451 5.653 -9.996 0.070 1.00 15.00 C ATOM 301 O ARG A 451 6.389 -10.760 -0.547 1.00 15.00 O ATOM 302 CB ARG A 451 5.690 -8.992 2.373 1.00 15.00 C ATOM 303 CG ARG A 451 6.485 -8.167 3.372 1.00 15.00 C ATOM 304 CD ARG A 451 7.954 -8.553 3.345 1.00 15.00 C ATOM 305 NE ARG A 451 8.762 -7.742 4.249 1.00 15.00 N ATOM 306 CZ ARG A 451 10.013 -7.372 3.983 1.00 15.00 C ATOM 307 NH1 ARG A 451 10.543 -7.626 2.794 1.00 15.00 N1+ ATOM 308 NH2 ARG A 451 10.727 -6.729 4.894 1.00 15.00 N ATOM 0 H ARG A 451 5.295 -7.012 0.886 1.00 15.00 H new ATOM 0 HA ARG A 451 7.315 -9.024 0.986 1.00 15.00 H new ATOM 0 HB2 ARG A 451 4.651 -8.663 2.384 1.00 15.00 H new ATOM 0 HB3 ARG A 451 5.697 -10.036 2.685 1.00 15.00 H new ATOM 0 HG2 ARG A 451 6.379 -7.107 3.141 1.00 15.00 H new ATOM 0 HG3 ARG A 451 6.084 -8.316 4.374 1.00 15.00 H new ATOM 0 HD2 ARG A 451 8.055 -9.604 3.616 1.00 15.00 H new ATOM 0 HD3 ARG A 451 8.335 -8.448 2.329 1.00 15.00 H new ATOM 0 HE ARG A 451 8.347 -7.443 5.131 1.00 15.00 H new ATOM 0 HH11 ARG A 451 9.992 -8.105 2.082 1.00 15.00 H new ATOM 0 HH12 ARG A 451 11.502 -7.342 2.592 1.00 15.00 H new ATOM 0 HH21 ARG A 451 10.319 -6.515 5.804 1.00 15.00 H new ATOM 0 HH22 ARG A 451 11.685 -6.448 4.686 1.00 15.00 H new ATOM 322 N THR A 452 4.337 -10.063 0.004 1.00 15.00 N ATOM 323 CA THR A 452 3.669 -11.049 -0.828 1.00 15.00 C ATOM 324 C THR A 452 3.202 -10.402 -2.128 1.00 15.00 C ATOM 325 O THR A 452 2.586 -11.055 -2.976 1.00 15.00 O ATOM 326 CB THR A 452 2.476 -11.708 -0.096 1.00 15.00 C ATOM 327 OG1 THR A 452 1.906 -12.741 -0.911 1.00 15.00 O ATOM 328 CG2 THR A 452 1.407 -10.683 0.250 1.00 15.00 C ATOM 0 H THR A 452 3.707 -9.446 0.517 1.00 15.00 H new ATOM 0 HA THR A 452 4.388 -11.837 -1.053 1.00 15.00 H new ATOM 0 HB THR A 452 2.851 -12.140 0.832 1.00 15.00 H new ATOM 0 HG1 THR A 452 1.904 -12.455 -1.848 1.00 15.00 H new ATOM 0 HG21 THR A 452 0.582 -11.177 0.763 1.00 15.00 H new ATOM 0 HG22 THR A 452 1.833 -9.918 0.899 1.00 15.00 H new ATOM 0 HG23 THR A 452 1.039 -10.218 -0.665 1.00 15.00 H new ATOM 336 N LEU A 453 3.491 -9.100 -2.256 1.00 15.00 N ATOM 337 CA LEU A 453 3.090 -8.304 -3.415 1.00 15.00 C ATOM 338 C LEU A 453 1.581 -8.097 -3.399 1.00 15.00 C ATOM 339 O LEU A 453 0.906 -8.199 -4.425 1.00 15.00 O ATOM 340 CB LEU A 453 3.544 -8.970 -4.722 1.00 15.00 C ATOM 341 CG LEU A 453 5.053 -9.205 -4.838 1.00 15.00 C ATOM 342 CD1 LEU A 453 5.388 -9.906 -6.144 1.00 15.00 C ATOM 343 CD2 LEU A 453 5.812 -7.890 -4.730 1.00 15.00 C ATOM 0 H LEU A 453 4.011 -8.572 -1.555 1.00 15.00 H new ATOM 0 HA LEU A 453 3.576 -7.330 -3.360 1.00 15.00 H new ATOM 0 HB2 LEU A 453 3.034 -9.928 -4.820 1.00 15.00 H new ATOM 0 HB3 LEU A 453 3.223 -8.350 -5.559 1.00 15.00 H new ATOM 0 HG LEU A 453 5.361 -9.848 -4.014 1.00 15.00 H new ATOM 0 HD11 LEU A 453 6.465 -10.063 -6.207 1.00 15.00 H new ATOM 0 HD12 LEU A 453 4.878 -10.868 -6.182 1.00 15.00 H new ATOM 0 HD13 LEU A 453 5.062 -9.290 -6.982 1.00 15.00 H new ATOM 0 HD21 LEU A 453 6.882 -8.079 -4.815 1.00 15.00 H new ATOM 0 HD22 LEU A 453 5.497 -7.221 -5.531 1.00 15.00 H new ATOM 0 HD23 LEU A 453 5.601 -7.426 -3.766 1.00 15.00 H new ATOM 355 N GLU A 454 1.072 -7.761 -2.221 1.00 15.00 N ATOM 356 CA GLU A 454 -0.360 -7.610 -2.006 1.00 15.00 C ATOM 357 C GLU A 454 -0.782 -6.159 -2.208 1.00 15.00 C ATOM 358 O GLU A 454 -0.091 -5.239 -1.768 1.00 15.00 O ATOM 359 CB GLU A 454 -0.725 -8.053 -0.584 1.00 15.00 C ATOM 360 CG GLU A 454 -2.211 -7.969 -0.280 1.00 15.00 C ATOM 361 CD GLU A 454 -2.532 -8.295 1.162 1.00 15.00 C ATOM 362 OE1 GLU A 454 -2.561 -9.494 1.512 1.00 15.00 O1- ATOM 363 OE2 GLU A 454 -2.756 -7.356 1.955 1.00 15.00 O ATOM 0 H GLU A 454 1.638 -7.586 -1.391 1.00 15.00 H new ATOM 0 HA GLU A 454 -0.884 -8.235 -2.729 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -0.390 -9.080 -0.436 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -0.182 -7.434 0.130 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -2.568 -6.965 -0.509 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.750 -8.656 -0.932 1.00 15.00 H new ATOM 370 N SER A 455 -1.915 -5.953 -2.866 1.00 15.00 N ATOM 371 CA SER A 455 -2.496 -4.630 -2.962 1.00 15.00 C ATOM 372 C SER A 455 -3.492 -4.457 -1.817 1.00 15.00 C ATOM 373 O SER A 455 -4.597 -5.004 -1.850 1.00 15.00 O ATOM 374 CB SER A 455 -3.176 -4.435 -4.324 1.00 15.00 C ATOM 375 OG SER A 455 -3.493 -3.074 -4.560 1.00 15.00 O ATOM 0 H SER A 455 -2.445 -6.685 -3.338 1.00 15.00 H new ATOM 0 HA SER A 455 -1.716 -3.873 -2.882 1.00 15.00 H new ATOM 0 HB2 SER A 455 -2.519 -4.798 -5.114 1.00 15.00 H new ATOM 0 HB3 SER A 455 -4.086 -5.033 -4.366 1.00 15.00 H new ATOM 0 HG SER A 455 -3.020 -2.511 -3.913 1.00 15.00 H new ATOM 381 N THR A 456 -3.071 -3.745 -0.788 1.00 15.00 N ATOM 382 CA THR A 456 -3.850 -3.603 0.428 1.00 15.00 C ATOM 383 C THR A 456 -4.565 -2.257 0.441 1.00 15.00 C ATOM 384 O THR A 456 -3.939 -1.215 0.270 1.00 15.00 O ATOM 385 CB THR A 456 -2.936 -3.706 1.669 1.00 15.00 C ATOM 386 OG1 THR A 456 -2.039 -4.818 1.527 1.00 15.00 O ATOM 387 CG2 THR A 456 -3.755 -3.872 2.939 1.00 15.00 C ATOM 0 H THR A 456 -2.180 -3.249 -0.772 1.00 15.00 H new ATOM 0 HA THR A 456 -4.587 -4.406 0.457 1.00 15.00 H new ATOM 0 HB THR A 456 -2.364 -2.781 1.745 1.00 15.00 H new ATOM 0 HG1 THR A 456 -2.462 -5.627 1.884 1.00 15.00 H new ATOM 0 HG21 THR A 456 -3.086 -3.942 3.797 1.00 15.00 H new ATOM 0 HG22 THR A 456 -4.414 -3.013 3.062 1.00 15.00 H new ATOM 0 HG23 THR A 456 -4.353 -4.781 2.870 1.00 15.00 H new ATOM 395 N TRP A 457 -5.883 -2.278 0.595 1.00 15.00 N ATOM 396 CA TRP A 457 -6.649 -1.035 0.652 1.00 15.00 C ATOM 397 C TRP A 457 -7.452 -0.921 1.947 1.00 15.00 C ATOM 398 O TRP A 457 -8.197 0.038 2.150 1.00 15.00 O ATOM 399 CB TRP A 457 -7.545 -0.926 -0.583 1.00 15.00 C ATOM 400 CG TRP A 457 -6.732 -0.819 -1.837 1.00 15.00 C ATOM 401 CD1 TRP A 457 -6.029 -1.818 -2.444 1.00 15.00 C ATOM 402 CD2 TRP A 457 -6.513 0.356 -2.617 1.00 15.00 C ATOM 403 NE1 TRP A 457 -5.365 -1.330 -3.538 1.00 15.00 N ATOM 404 CE2 TRP A 457 -5.653 0.000 -3.674 1.00 15.00 C ATOM 405 CE3 TRP A 457 -6.957 1.675 -2.524 1.00 15.00 C ATOM 406 CZ2 TRP A 457 -5.226 0.915 -4.626 1.00 15.00 C ATOM 407 CZ3 TRP A 457 -6.538 2.583 -3.473 1.00 15.00 C ATOM 408 CH2 TRP A 457 -5.677 2.202 -4.513 1.00 15.00 C ATOM 0 H TRP A 457 -6.440 -3.128 0.682 1.00 15.00 H new ATOM 0 HA TRP A 457 -5.951 -0.197 0.651 1.00 15.00 H new ATOM 0 HB2 TRP A 457 -8.195 -1.799 -0.642 1.00 15.00 H new ATOM 0 HB3 TRP A 457 -8.191 -0.053 -0.490 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -6.000 -2.845 -2.110 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -4.755 -1.870 -4.151 1.00 15.00 H new ATOM 0 HE3 TRP A 457 -7.616 1.979 -1.724 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -4.562 0.622 -5.426 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -6.879 3.606 -3.415 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -5.364 2.939 -5.238 1.00 15.00 H new ATOM 419 N GLU A 458 -7.273 -1.887 2.832 1.00 15.00 N ATOM 420 CA GLU A 458 -7.875 -1.847 4.153 1.00 15.00 C ATOM 421 C GLU A 458 -6.763 -1.758 5.192 1.00 15.00 C ATOM 422 O GLU A 458 -5.897 -2.629 5.243 1.00 15.00 O ATOM 423 CB GLU A 458 -8.727 -3.100 4.408 1.00 15.00 C ATOM 424 CG GLU A 458 -9.905 -3.277 3.454 1.00 15.00 C ATOM 425 CD GLU A 458 -9.503 -3.804 2.089 1.00 15.00 C ATOM 426 OE1 GLU A 458 -9.095 -4.981 1.995 1.00 15.00 O ATOM 427 OE2 GLU A 458 -9.614 -3.053 1.097 1.00 15.00 O1- ATOM 0 H GLU A 458 -6.708 -2.718 2.656 1.00 15.00 H new ATOM 0 HA GLU A 458 -8.528 -0.977 4.222 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -8.086 -3.979 4.338 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -9.107 -3.063 5.429 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -10.625 -3.962 3.902 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -10.410 -2.319 3.331 1.00 15.00 H new ATOM 434 N LYS A 459 -6.769 -0.705 6.000 1.00 15.00 N ATOM 435 CA LYS A 459 -5.714 -0.510 6.991 1.00 15.00 C ATOM 436 C LYS A 459 -5.895 -1.453 8.178 1.00 15.00 C ATOM 437 O LYS A 459 -6.913 -1.402 8.868 1.00 15.00 O ATOM 438 CB LYS A 459 -5.672 0.942 7.474 1.00 15.00 C ATOM 439 CG LYS A 459 -5.064 1.894 6.457 1.00 15.00 C ATOM 440 CD LYS A 459 -4.985 3.321 6.980 1.00 15.00 C ATOM 441 CE LYS A 459 -4.018 3.454 8.147 1.00 15.00 C ATOM 442 NZ LYS A 459 -2.619 3.093 7.780 1.00 15.00 N1+ ATOM 0 H LYS A 459 -7.485 0.022 5.991 1.00 15.00 H new ATOM 0 HA LYS A 459 -4.765 -0.740 6.507 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -6.685 1.270 7.708 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -5.098 0.994 8.399 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -4.064 1.550 6.193 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -5.659 1.876 5.544 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -4.672 3.985 6.174 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -5.977 3.646 7.294 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -4.039 4.479 8.516 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -4.351 2.814 8.964 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -1.965 3.465 8.498 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -2.529 2.058 7.733 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -2.386 3.504 6.853 1.00 15.00 H new ATOM 456 N PRO A 460 -4.907 -2.331 8.414 1.00 15.00 N ATOM 457 CA PRO A 460 -4.927 -3.274 9.535 1.00 15.00 C ATOM 458 C PRO A 460 -4.598 -2.596 10.862 1.00 15.00 C ATOM 459 O PRO A 460 -5.399 -2.714 11.811 1.00 15.00 O ATOM 460 CB PRO A 460 -3.846 -4.287 9.163 1.00 15.00 C ATOM 461 CG PRO A 460 -2.881 -3.523 8.322 1.00 15.00 C ATOM 462 CD PRO A 460 -3.688 -2.479 7.594 1.00 15.00 C ATOM 463 OXT PRO A 460 -3.544 -1.930 10.950 1.00 15.00 O ATOM 0 HA PRO A 460 -5.911 -3.720 9.681 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -3.362 -4.693 10.051 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -4.266 -5.131 8.616 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -2.111 -3.059 8.938 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -2.372 -4.182 7.618 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -3.144 -1.538 7.515 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.926 -2.796 6.579 1.00 15.00 H new