USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 210 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 439 LYS NZ :NH3+ 165:sc= 0.103 (180deg=0) USER MOD Set 1.2: A 447 TYR OH : rot 180:sc= 0.0997 USER MOD Set 2.1: A 440 THR OG1 : rot 22:sc= -0.27 USER MOD Set 2.2: A 444 LYS NZ :NH3+ 145:sc= 0.236 (180deg=-3.6!) USER MOD Single : A 436 THR OG1 : rot 90:sc= 1.24 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 449 ASN : amide:sc= -4.22! C(o=-4.2!,f=-7!) USER MOD Single : A 450 ASN : amide:sc= -0.494 X(o=-0.49,f=-0.12) USER MOD Single : A 452 THR OG1 : rot 180:sc= 0 USER MOD Single : A 455 SER OG : rot 180:sc= -0.316 USER MOD Single : A 456 THR OG1 : rot 103:sc=0.000569 USER MOD Single : A 459 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00758) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -1.838 5.256 -0.169 1.00 15.00 N ATOM 54 CA TRP A 435 -1.871 3.815 -0.043 1.00 15.00 C ATOM 55 C TRP A 435 -2.134 3.450 1.410 1.00 15.00 C ATOM 56 O TRP A 435 -1.689 4.157 2.315 1.00 15.00 O ATOM 57 CB TRP A 435 -0.529 3.241 -0.534 1.00 15.00 C ATOM 58 CG TRP A 435 -0.137 3.783 -1.882 1.00 15.00 C ATOM 59 CD1 TRP A 435 0.608 4.902 -2.137 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.503 3.252 -3.162 1.00 15.00 C ATOM 61 NE1 TRP A 435 0.713 5.102 -3.490 1.00 15.00 N ATOM 62 CE2 TRP A 435 0.042 4.103 -4.140 1.00 15.00 C ATOM 63 CE3 TRP A 435 -1.241 2.142 -3.576 1.00 15.00 C ATOM 64 CZ2 TRP A 435 -0.137 3.882 -5.500 1.00 15.00 C ATOM 65 CZ3 TRP A 435 -1.421 1.928 -4.927 1.00 15.00 C ATOM 66 CH2 TRP A 435 -0.871 2.792 -5.874 1.00 15.00 C ATOM 0 HA TRP A 435 -2.670 3.391 -0.651 1.00 15.00 H new ATOM 0 HB2 TRP A 435 0.251 3.475 0.190 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -0.599 2.155 -0.588 1.00 15.00 H new ATOM 0 HD1 TRP A 435 1.049 5.536 -1.382 1.00 15.00 H new ATOM 0 HE1 TRP A 435 1.211 5.871 -3.939 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.664 1.462 -2.851 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.289 4.548 -6.236 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -1.998 1.077 -5.257 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.029 2.595 -6.924 1.00 15.00 H new ATOM 77 N THR A 436 -2.839 2.353 1.644 1.00 15.00 N ATOM 78 CA THR A 436 -3.172 1.965 2.992 1.00 15.00 C ATOM 79 C THR A 436 -2.070 1.087 3.532 1.00 15.00 C ATOM 80 O THR A 436 -1.672 0.111 2.874 1.00 15.00 O ATOM 81 CB THR A 436 -4.511 1.196 3.038 1.00 15.00 C ATOM 82 OG1 THR A 436 -5.549 2.000 2.468 1.00 15.00 O ATOM 83 CG2 THR A 436 -4.898 0.800 4.458 1.00 15.00 C ATOM 0 H THR A 436 -3.186 1.725 0.919 1.00 15.00 H new ATOM 0 HA THR A 436 -3.277 2.864 3.599 1.00 15.00 H new ATOM 0 HB THR A 436 -4.382 0.280 2.461 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.612 1.819 1.507 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.846 0.262 4.440 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.125 0.159 4.880 1.00 15.00 H new ATOM 0 HG23 THR A 436 -5.001 1.696 5.070 1.00 15.00 H new ATOM 91 N GLU A 437 -1.636 1.412 4.748 1.00 15.00 N ATOM 92 CA GLU A 437 -0.503 0.762 5.374 1.00 15.00 C ATOM 93 C GLU A 437 -1.026 -0.428 6.122 1.00 15.00 C ATOM 94 O GLU A 437 -1.543 -0.326 7.238 1.00 15.00 O ATOM 95 CB GLU A 437 0.199 1.713 6.345 1.00 15.00 C ATOM 96 CG GLU A 437 0.888 2.888 5.680 1.00 15.00 C ATOM 97 CD GLU A 437 2.222 2.506 5.079 1.00 15.00 C ATOM 98 OE1 GLU A 437 2.808 1.492 5.522 1.00 15.00 O1- ATOM 99 OE2 GLU A 437 2.710 3.225 4.191 1.00 15.00 O ATOM 0 H GLU A 437 -2.066 2.137 5.323 1.00 15.00 H new ATOM 0 HA GLU A 437 0.222 0.463 4.617 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -0.534 2.092 7.057 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.937 1.150 6.916 1.00 15.00 H new ATOM 0 HG2 GLU A 437 0.242 3.291 4.900 1.00 15.00 H new ATOM 0 HG3 GLU A 437 1.036 3.682 6.412 1.00 15.00 H new ATOM 106 N TYR A 438 -0.945 -1.547 5.451 1.00 15.00 N ATOM 107 CA TYR A 438 -1.689 -2.711 5.825 1.00 15.00 C ATOM 108 C TYR A 438 -0.696 -3.831 6.079 1.00 15.00 C ATOM 109 O TYR A 438 -0.293 -4.550 5.165 1.00 15.00 O ATOM 110 CB TYR A 438 -2.623 -2.986 4.648 1.00 15.00 C ATOM 111 CG TYR A 438 -3.948 -3.627 4.952 1.00 15.00 C ATOM 112 CD1 TYR A 438 -4.149 -4.504 6.009 1.00 15.00 C ATOM 113 CD2 TYR A 438 -5.022 -3.325 4.132 1.00 15.00 C ATOM 114 CE1 TYR A 438 -5.398 -5.057 6.234 1.00 15.00 C ATOM 115 CE2 TYR A 438 -6.261 -3.859 4.346 1.00 15.00 C ATOM 116 CZ TYR A 438 -6.454 -4.728 5.398 1.00 15.00 C ATOM 117 OH TYR A 438 -7.700 -5.271 5.619 1.00 15.00 O ATOM 0 H TYR A 438 -0.357 -1.673 4.627 1.00 15.00 H new ATOM 0 HA TYR A 438 -2.280 -2.601 6.734 1.00 15.00 H new ATOM 0 HB2 TYR A 438 -2.815 -2.040 4.142 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -2.094 -3.625 3.940 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -3.325 -4.757 6.660 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -4.876 -2.650 3.302 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -5.549 -5.741 7.056 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -7.084 -3.602 3.695 1.00 15.00 H new ATOM 0 HH TYR A 438 -8.327 -4.937 4.944 1.00 15.00 H new ATOM 127 N LYS A 439 -0.249 -3.921 7.322 1.00 15.00 N ATOM 128 CA LYS A 439 0.871 -4.778 7.668 1.00 15.00 C ATOM 129 C LYS A 439 0.590 -5.521 8.979 1.00 15.00 C ATOM 130 O LYS A 439 0.147 -4.909 9.953 1.00 15.00 O ATOM 131 CB LYS A 439 2.144 -3.939 7.824 1.00 15.00 C ATOM 132 CG LYS A 439 2.525 -3.157 6.577 1.00 15.00 C ATOM 133 CD LYS A 439 3.785 -2.341 6.799 1.00 15.00 C ATOM 134 CE LYS A 439 4.083 -1.440 5.613 1.00 15.00 C ATOM 135 NZ LYS A 439 5.341 -0.675 5.810 1.00 15.00 N1+ ATOM 0 H LYS A 439 -0.647 -3.409 8.109 1.00 15.00 H new ATOM 0 HA LYS A 439 1.009 -5.505 6.868 1.00 15.00 H new ATOM 0 HB2 LYS A 439 2.008 -3.242 8.651 1.00 15.00 H new ATOM 0 HB3 LYS A 439 2.970 -4.597 8.094 1.00 15.00 H new ATOM 0 HG2 LYS A 439 2.677 -3.846 5.746 1.00 15.00 H new ATOM 0 HG3 LYS A 439 1.706 -2.495 6.296 1.00 15.00 H new ATOM 0 HD2 LYS A 439 3.673 -1.735 7.698 1.00 15.00 H new ATOM 0 HD3 LYS A 439 4.628 -3.011 6.969 1.00 15.00 H new ATOM 0 HE2 LYS A 439 4.161 -2.043 4.708 1.00 15.00 H new ATOM 0 HE3 LYS A 439 3.255 -0.747 5.464 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 5.649 -0.273 4.902 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 5.177 0.094 6.491 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 6.080 -1.310 6.175 1.00 15.00 H new ATOM 149 N THR A 440 0.871 -6.819 9.018 1.00 15.00 N ATOM 150 CA THR A 440 0.632 -7.615 10.212 1.00 15.00 C ATOM 151 C THR A 440 1.793 -8.575 10.427 1.00 15.00 C ATOM 152 O THR A 440 2.447 -8.972 9.461 1.00 15.00 O ATOM 153 CB THR A 440 -0.696 -8.407 10.127 1.00 15.00 C ATOM 154 OG1 THR A 440 -0.711 -9.235 8.956 1.00 15.00 O ATOM 155 CG2 THR A 440 -1.892 -7.470 10.097 1.00 15.00 C ATOM 0 H THR A 440 1.265 -7.341 8.235 1.00 15.00 H new ATOM 0 HA THR A 440 0.552 -6.931 11.057 1.00 15.00 H new ATOM 0 HB THR A 440 -0.764 -9.034 11.016 1.00 15.00 H new ATOM 0 HG1 THR A 440 0.208 -9.394 8.656 1.00 15.00 H new ATOM 0 HG21 THR A 440 -2.810 -8.054 10.037 1.00 15.00 H new ATOM 0 HG22 THR A 440 -1.904 -6.866 11.005 1.00 15.00 H new ATOM 0 HG23 THR A 440 -1.820 -6.816 9.228 1.00 15.00 H new ATOM 163 N ALA A 441 2.063 -8.927 11.687 1.00 15.00 N ATOM 164 CA ALA A 441 3.138 -9.871 12.023 1.00 15.00 C ATOM 165 C ALA A 441 2.896 -11.237 11.373 1.00 15.00 C ATOM 166 O ALA A 441 3.725 -12.144 11.457 1.00 15.00 O ATOM 167 CB ALA A 441 3.252 -10.021 13.534 1.00 15.00 C ATOM 0 H ALA A 441 1.551 -8.572 12.495 1.00 15.00 H new ATOM 0 HA ALA A 441 4.074 -9.471 11.633 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.052 -10.723 13.771 1.00 15.00 H new ATOM 0 HB2 ALA A 441 3.476 -9.052 13.980 1.00 15.00 H new ATOM 0 HB3 ALA A 441 2.310 -10.396 13.935 1.00 15.00 H new ATOM 173 N ASP A 442 1.736 -11.361 10.743 1.00 15.00 N ATOM 174 CA ASP A 442 1.393 -12.503 9.901 1.00 15.00 C ATOM 175 C ASP A 442 2.263 -12.521 8.634 1.00 15.00 C ATOM 176 O ASP A 442 2.287 -13.504 7.889 1.00 15.00 O ATOM 177 CB ASP A 442 -0.109 -12.422 9.562 1.00 15.00 C ATOM 178 CG ASP A 442 -0.492 -13.021 8.221 1.00 15.00 C ATOM 179 OD1 ASP A 442 -0.562 -14.262 8.112 1.00 15.00 O ATOM 180 OD2 ASP A 442 -0.762 -12.239 7.281 1.00 15.00 O1- ATOM 0 H ASP A 442 0.995 -10.662 10.802 1.00 15.00 H new ATOM 0 HA ASP A 442 1.589 -13.435 10.430 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -0.672 -12.930 10.345 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -0.415 -11.376 9.577 1.00 15.00 H new ATOM 185 N GLY A 443 3.008 -11.442 8.417 1.00 15.00 N ATOM 186 CA GLY A 443 3.842 -11.329 7.238 1.00 15.00 C ATOM 187 C GLY A 443 3.098 -10.690 6.090 1.00 15.00 C ATOM 188 O GLY A 443 3.338 -10.997 4.924 1.00 15.00 O ATOM 0 H GLY A 443 3.048 -10.638 9.044 1.00 15.00 H new ATOM 0 HA2 GLY A 443 4.727 -10.738 7.473 1.00 15.00 H new ATOM 0 HA3 GLY A 443 4.190 -12.319 6.941 1.00 15.00 H new ATOM 192 N LYS A 444 2.195 -9.786 6.430 1.00 15.00 N ATOM 193 CA LYS A 444 1.364 -9.125 5.444 1.00 15.00 C ATOM 194 C LYS A 444 1.968 -7.777 5.058 1.00 15.00 C ATOM 195 O LYS A 444 2.065 -6.877 5.891 1.00 15.00 O ATOM 196 CB LYS A 444 -0.047 -8.931 6.014 1.00 15.00 C ATOM 197 CG LYS A 444 -1.071 -8.451 5.000 1.00 15.00 C ATOM 198 CD LYS A 444 -2.419 -8.137 5.647 1.00 15.00 C ATOM 199 CE LYS A 444 -3.209 -9.398 6.011 1.00 15.00 C ATOM 200 NZ LYS A 444 -2.579 -10.189 7.108 1.00 15.00 N1+ ATOM 0 H LYS A 444 2.020 -9.493 7.391 1.00 15.00 H new ATOM 0 HA LYS A 444 1.309 -9.745 4.549 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -0.388 -9.876 6.438 1.00 15.00 H new ATOM 0 HB3 LYS A 444 0.000 -8.213 6.833 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -0.694 -7.560 4.499 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -1.206 -9.214 4.234 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -2.256 -7.543 6.546 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -3.011 -7.527 4.965 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -4.218 -9.113 6.310 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -3.304 -10.027 5.126 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -3.321 -10.617 7.698 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -1.987 -10.939 6.699 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -1.990 -9.563 7.693 1.00 15.00 H new ATOM 214 N THR A 445 2.403 -7.662 3.811 1.00 15.00 N ATOM 215 CA THR A 445 2.897 -6.396 3.284 1.00 15.00 C ATOM 216 C THR A 445 1.974 -5.906 2.174 1.00 15.00 C ATOM 217 O THR A 445 2.132 -6.270 1.010 1.00 15.00 O ATOM 218 CB THR A 445 4.343 -6.522 2.756 1.00 15.00 C ATOM 219 OG1 THR A 445 5.204 -6.961 3.819 1.00 15.00 O ATOM 220 CG2 THR A 445 4.851 -5.195 2.197 1.00 15.00 C ATOM 0 H THR A 445 2.424 -8.432 3.143 1.00 15.00 H new ATOM 0 HA THR A 445 2.906 -5.672 4.099 1.00 15.00 H new ATOM 0 HB THR A 445 4.348 -7.252 1.946 1.00 15.00 H new ATOM 0 HG1 THR A 445 6.121 -7.043 3.484 1.00 15.00 H new ATOM 0 HG21 THR A 445 5.871 -5.320 1.834 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.210 -4.877 1.375 1.00 15.00 H new ATOM 0 HG23 THR A 445 4.835 -4.439 2.982 1.00 15.00 H new ATOM 228 N LEU A 446 0.992 -5.106 2.551 1.00 15.00 N ATOM 229 CA LEU A 446 -0.048 -4.686 1.629 1.00 15.00 C ATOM 230 C LEU A 446 -0.200 -3.177 1.613 1.00 15.00 C ATOM 231 O LEU A 446 -0.369 -2.544 2.652 1.00 15.00 O ATOM 232 CB LEU A 446 -1.366 -5.369 2.026 1.00 15.00 C ATOM 233 CG LEU A 446 -2.668 -4.781 1.458 1.00 15.00 C ATOM 234 CD1 LEU A 446 -2.627 -4.595 -0.048 1.00 15.00 C ATOM 235 CD2 LEU A 446 -3.877 -5.608 1.877 1.00 15.00 C ATOM 0 H LEU A 446 0.893 -4.733 3.495 1.00 15.00 H new ATOM 0 HA LEU A 446 0.229 -4.985 0.618 1.00 15.00 H new ATOM 0 HB2 LEU A 446 -1.308 -6.414 1.722 1.00 15.00 H new ATOM 0 HB3 LEU A 446 -1.437 -5.356 3.114 1.00 15.00 H new ATOM 0 HG LEU A 446 -2.768 -3.785 1.889 1.00 15.00 H new ATOM 0 HD11 LEU A 446 -3.574 -4.177 -0.389 1.00 15.00 H new ATOM 0 HD12 LEU A 446 -1.816 -3.915 -0.309 1.00 15.00 H new ATOM 0 HD13 LEU A 446 -2.462 -5.559 -0.529 1.00 15.00 H new ATOM 0 HD21 LEU A 446 -4.782 -5.167 1.460 1.00 15.00 H new ATOM 0 HD22 LEU A 446 -3.766 -6.627 1.507 1.00 15.00 H new ATOM 0 HD23 LEU A 446 -3.949 -5.623 2.965 1.00 15.00 H new ATOM 247 N TYR A 447 -0.112 -2.611 0.423 1.00 15.00 N ATOM 248 CA TYR A 447 -0.457 -1.220 0.213 1.00 15.00 C ATOM 249 C TYR A 447 -1.731 -1.144 -0.623 1.00 15.00 C ATOM 250 O TYR A 447 -1.682 -1.178 -1.852 1.00 15.00 O ATOM 251 CB TYR A 447 0.689 -0.467 -0.467 1.00 15.00 C ATOM 252 CG TYR A 447 1.933 -0.339 0.386 1.00 15.00 C ATOM 253 CD1 TYR A 447 2.786 -1.420 0.591 1.00 15.00 C ATOM 254 CD2 TYR A 447 2.257 0.870 0.985 1.00 15.00 C ATOM 255 CE1 TYR A 447 3.921 -1.296 1.368 1.00 15.00 C ATOM 256 CE2 TYR A 447 3.392 1.001 1.760 1.00 15.00 C ATOM 257 CZ TYR A 447 4.219 -0.083 1.948 1.00 15.00 C ATOM 258 OH TYR A 447 5.353 0.044 2.714 1.00 15.00 O ATOM 0 H TYR A 447 0.198 -3.099 -0.417 1.00 15.00 H new ATOM 0 HA TYR A 447 -0.630 -0.743 1.178 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.947 -0.979 -1.394 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.344 0.530 -0.740 1.00 15.00 H new ATOM 0 HD1 TYR A 447 2.556 -2.372 0.135 1.00 15.00 H new ATOM 0 HD2 TYR A 447 1.610 1.723 0.843 1.00 15.00 H new ATOM 0 HE1 TYR A 447 4.571 -2.145 1.520 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.630 1.950 2.217 1.00 15.00 H new ATOM 0 HH TYR A 447 5.420 0.962 3.050 1.00 15.00 H new ATOM 268 N TYR A 448 -2.872 -1.130 0.056 1.00 15.00 N ATOM 269 CA TYR A 448 -4.176 -1.075 -0.621 1.00 15.00 C ATOM 270 C TYR A 448 -4.634 0.368 -0.845 1.00 15.00 C ATOM 271 O TYR A 448 -4.826 1.125 0.102 1.00 15.00 O ATOM 272 CB TYR A 448 -5.217 -1.850 0.202 1.00 15.00 C ATOM 273 CG TYR A 448 -6.665 -1.648 -0.223 1.00 15.00 C ATOM 274 CD1 TYR A 448 -7.187 -2.257 -1.365 1.00 15.00 C ATOM 275 CD2 TYR A 448 -7.517 -0.863 0.544 1.00 15.00 C ATOM 276 CE1 TYR A 448 -8.518 -2.085 -1.721 1.00 15.00 C ATOM 277 CE2 TYR A 448 -8.841 -0.684 0.192 1.00 15.00 C ATOM 278 CZ TYR A 448 -9.335 -1.298 -0.938 1.00 15.00 C ATOM 279 OH TYR A 448 -10.659 -1.134 -1.278 1.00 15.00 O ATOM 0 H TYR A 448 -2.928 -1.156 1.074 1.00 15.00 H new ATOM 0 HA TYR A 448 -4.072 -1.538 -1.602 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -4.984 -2.913 0.144 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -5.119 -1.559 1.248 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -6.546 -2.871 -1.981 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -7.137 -0.383 1.433 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -8.911 -2.565 -2.605 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -9.485 -0.066 0.800 1.00 15.00 H new ATOM 0 HH TYR A 448 -11.095 -0.551 -0.622 1.00 15.00 H new ATOM 289 N ASN A 449 -4.804 0.745 -2.103 1.00 15.00 N ATOM 290 CA ASN A 449 -5.236 2.096 -2.451 1.00 15.00 C ATOM 291 C ASN A 449 -6.349 2.043 -3.487 1.00 15.00 C ATOM 292 O ASN A 449 -6.391 1.146 -4.327 1.00 15.00 O ATOM 293 CB ASN A 449 -4.054 2.931 -2.946 1.00 15.00 C ATOM 294 CG ASN A 449 -4.426 4.337 -3.391 1.00 15.00 C ATOM 295 OD1 ASN A 449 -5.377 4.935 -2.893 1.00 15.00 O ATOM 296 ND2 ASN A 449 -3.651 4.888 -4.312 1.00 15.00 N ATOM 0 H ASN A 449 -4.649 0.134 -2.905 1.00 15.00 H new ATOM 0 HA ASN A 449 -5.629 2.579 -1.557 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.313 2.998 -2.150 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.581 2.412 -3.779 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -3.835 5.839 -4.630 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -2.870 4.361 -4.703 1.00 15.00 H new ATOM 303 N ASN A 450 -7.211 3.042 -3.444 1.00 15.00 N ATOM 304 CA ASN A 450 -8.479 3.018 -4.149 1.00 15.00 C ATOM 305 C ASN A 450 -8.309 3.547 -5.554 1.00 15.00 C ATOM 306 O ASN A 450 -9.290 3.711 -6.273 1.00 15.00 O ATOM 307 CB ASN A 450 -9.524 3.844 -3.395 1.00 15.00 C ATOM 308 CG ASN A 450 -9.081 5.276 -3.154 1.00 15.00 C ATOM 309 OD1 ASN A 450 -9.335 6.165 -3.963 1.00 15.00 O ATOM 310 ND2 ASN A 450 -8.428 5.510 -2.026 1.00 15.00 N ATOM 0 H ASN A 450 -7.050 3.899 -2.915 1.00 15.00 H new ATOM 0 HA ASN A 450 -8.825 1.986 -4.204 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -10.455 3.847 -3.961 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -9.735 3.368 -2.437 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -8.117 6.456 -1.804 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -8.236 4.745 -1.380 1.00 15.00 H new ATOM 317 N ARG A 451 -7.046 3.818 -5.912 1.00 15.00 N ATOM 318 CA ARG A 451 -6.664 4.174 -7.298 1.00 15.00 C ATOM 319 C ARG A 451 -7.605 3.548 -8.325 1.00 15.00 C ATOM 320 O ARG A 451 -8.477 4.203 -8.891 1.00 15.00 O ATOM 321 CB ARG A 451 -5.251 3.706 -7.629 1.00 15.00 C ATOM 322 CG ARG A 451 -4.168 4.716 -7.322 1.00 15.00 C ATOM 323 CD ARG A 451 -2.938 4.408 -8.147 1.00 15.00 C ATOM 324 NE ARG A 451 -1.865 5.374 -7.955 1.00 15.00 N ATOM 325 CZ ARG A 451 -0.691 5.278 -8.572 1.00 15.00 C ATOM 326 NH1 ARG A 451 -0.378 4.165 -9.232 1.00 15.00 N1+ ATOM 327 NH2 ARG A 451 0.193 6.261 -8.479 1.00 15.00 N ATOM 0 H ARG A 451 -6.262 3.799 -5.260 1.00 15.00 H new ATOM 0 HA ARG A 451 -6.724 5.261 -7.350 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -5.045 2.791 -7.073 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -5.204 3.453 -8.688 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -4.523 5.723 -7.542 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -3.922 4.689 -6.260 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -2.574 3.414 -7.889 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -3.212 4.383 -9.202 1.00 15.00 H new ATOM 0 HE ARG A 451 -2.021 6.157 -7.320 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -1.038 3.388 -9.264 1.00 15.00 H new ATOM 0 HH12 ARG A 451 0.522 4.089 -9.706 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -0.026 7.094 -7.933 1.00 15.00 H new ATOM 0 HH22 ARG A 451 1.093 6.184 -8.953 1.00 15.00 H new ATOM 341 N THR A 452 -7.386 2.266 -8.542 1.00 15.00 N ATOM 342 CA THR A 452 -8.250 1.416 -9.338 1.00 15.00 C ATOM 343 C THR A 452 -8.742 0.298 -8.429 1.00 15.00 C ATOM 344 O THR A 452 -9.513 -0.576 -8.826 1.00 15.00 O ATOM 345 CB THR A 452 -7.477 0.821 -10.533 1.00 15.00 C ATOM 346 OG1 THR A 452 -6.366 0.041 -10.056 1.00 15.00 O ATOM 347 CG2 THR A 452 -6.959 1.927 -11.439 1.00 15.00 C ATOM 0 H THR A 452 -6.580 1.773 -8.159 1.00 15.00 H new ATOM 0 HA THR A 452 -9.084 1.992 -9.738 1.00 15.00 H new ATOM 0 HB THR A 452 -8.157 0.186 -11.101 1.00 15.00 H new ATOM 0 HG1 THR A 452 -5.880 -0.336 -10.819 1.00 15.00 H new ATOM 0 HG21 THR A 452 -6.417 1.487 -12.276 1.00 15.00 H new ATOM 0 HG22 THR A 452 -7.798 2.511 -11.817 1.00 15.00 H new ATOM 0 HG23 THR A 452 -6.290 2.577 -10.874 1.00 15.00 H new ATOM 355 N LEU A 453 -8.277 0.401 -7.184 1.00 15.00 N ATOM 356 CA LEU A 453 -8.123 -0.710 -6.257 1.00 15.00 C ATOM 357 C LEU A 453 -6.848 -1.430 -6.615 1.00 15.00 C ATOM 358 O LEU A 453 -6.849 -2.536 -7.149 1.00 15.00 O ATOM 359 CB LEU A 453 -9.311 -1.676 -6.187 1.00 15.00 C ATOM 360 CG LEU A 453 -10.524 -1.167 -5.402 1.00 15.00 C ATOM 361 CD1 LEU A 453 -11.264 -2.335 -4.775 1.00 15.00 C ATOM 362 CD2 LEU A 453 -10.114 -0.157 -4.339 1.00 15.00 C ATOM 0 H LEU A 453 -7.988 1.293 -6.783 1.00 15.00 H new ATOM 0 HA LEU A 453 -8.080 -0.292 -5.251 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -9.629 -1.909 -7.203 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -8.973 -2.609 -5.736 1.00 15.00 H new ATOM 0 HG LEU A 453 -11.191 -0.658 -6.098 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -12.125 -1.964 -4.219 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -11.603 -3.014 -5.558 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -10.596 -2.867 -4.097 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -10.998 0.184 -3.801 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -9.422 -0.626 -3.640 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -9.628 0.695 -4.815 1.00 15.00 H new ATOM 374 N GLU A 454 -5.762 -0.726 -6.373 1.00 15.00 N ATOM 375 CA GLU A 454 -4.444 -1.175 -6.742 1.00 15.00 C ATOM 376 C GLU A 454 -3.676 -1.517 -5.481 1.00 15.00 C ATOM 377 O GLU A 454 -3.265 -0.635 -4.727 1.00 15.00 O ATOM 378 CB GLU A 454 -3.743 -0.081 -7.559 1.00 15.00 C ATOM 379 CG GLU A 454 -2.357 -0.448 -8.065 1.00 15.00 C ATOM 380 CD GLU A 454 -1.855 0.522 -9.120 1.00 15.00 C ATOM 381 OE1 GLU A 454 -1.670 1.715 -8.809 1.00 15.00 O1- ATOM 382 OE2 GLU A 454 -1.673 0.096 -10.280 1.00 15.00 O ATOM 0 H GLU A 454 -5.774 0.183 -5.910 1.00 15.00 H new ATOM 0 HA GLU A 454 -4.498 -2.069 -7.364 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -4.370 0.172 -8.414 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -3.664 0.816 -6.945 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -1.659 -0.464 -7.228 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.379 -1.455 -8.481 1.00 15.00 H new ATOM 389 N SER A 455 -3.560 -2.800 -5.217 1.00 15.00 N ATOM 390 CA SER A 455 -2.916 -3.271 -4.016 1.00 15.00 C ATOM 391 C SER A 455 -1.492 -3.708 -4.324 1.00 15.00 C ATOM 392 O SER A 455 -1.274 -4.708 -5.007 1.00 15.00 O ATOM 393 CB SER A 455 -3.727 -4.423 -3.425 1.00 15.00 C ATOM 394 OG SER A 455 -5.052 -4.010 -3.130 1.00 15.00 O ATOM 0 H SER A 455 -3.908 -3.540 -5.826 1.00 15.00 H new ATOM 0 HA SER A 455 -2.869 -2.465 -3.284 1.00 15.00 H new ATOM 0 HB2 SER A 455 -3.749 -5.256 -4.128 1.00 15.00 H new ATOM 0 HB3 SER A 455 -3.244 -4.785 -2.517 1.00 15.00 H new ATOM 0 HG SER A 455 -5.553 -4.763 -2.754 1.00 15.00 H new ATOM 400 N THR A 456 -0.531 -2.936 -3.852 1.00 15.00 N ATOM 401 CA THR A 456 0.862 -3.221 -4.111 1.00 15.00 C ATOM 402 C THR A 456 1.461 -4.039 -2.969 1.00 15.00 C ATOM 403 O THR A 456 1.554 -3.569 -1.835 1.00 15.00 O ATOM 404 CB THR A 456 1.650 -1.917 -4.302 1.00 15.00 C ATOM 405 OG1 THR A 456 0.745 -0.850 -4.630 1.00 15.00 O ATOM 406 CG2 THR A 456 2.666 -2.068 -5.422 1.00 15.00 C ATOM 0 H THR A 456 -0.694 -2.104 -3.285 1.00 15.00 H new ATOM 0 HA THR A 456 0.929 -3.805 -5.029 1.00 15.00 H new ATOM 0 HB THR A 456 2.174 -1.689 -3.374 1.00 15.00 H new ATOM 0 HG1 THR A 456 0.598 -0.291 -3.839 1.00 15.00 H new ATOM 0 HG21 THR A 456 3.215 -1.134 -5.543 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.363 -2.869 -5.176 1.00 15.00 H new ATOM 0 HG23 THR A 456 2.150 -2.309 -6.351 1.00 15.00 H new ATOM 414 N TRP A 457 1.833 -5.276 -3.273 1.00 15.00 N ATOM 415 CA TRP A 457 2.389 -6.183 -2.274 1.00 15.00 C ATOM 416 C TRP A 457 3.906 -6.174 -2.350 1.00 15.00 C ATOM 417 O TRP A 457 4.602 -6.929 -1.673 1.00 15.00 O ATOM 418 CB TRP A 457 1.770 -7.575 -2.452 1.00 15.00 C ATOM 419 CG TRP A 457 0.306 -7.496 -2.165 1.00 15.00 C ATOM 420 CD1 TRP A 457 -0.667 -7.029 -3.000 1.00 15.00 C ATOM 421 CD2 TRP A 457 -0.341 -7.820 -0.936 1.00 15.00 C ATOM 422 NE1 TRP A 457 -1.871 -7.008 -2.349 1.00 15.00 N ATOM 423 CE2 TRP A 457 -1.697 -7.491 -1.083 1.00 15.00 C ATOM 424 CE3 TRP A 457 0.090 -8.350 0.280 1.00 15.00 C ATOM 425 CZ2 TRP A 457 -2.615 -7.652 -0.056 1.00 15.00 C ATOM 426 CZ3 TRP A 457 -0.836 -8.524 1.288 1.00 15.00 C ATOM 427 CH2 TRP A 457 -2.167 -8.165 1.119 1.00 15.00 C ATOM 0 H TRP A 457 1.760 -5.677 -4.208 1.00 15.00 H new ATOM 0 HA TRP A 457 2.135 -5.851 -1.267 1.00 15.00 H new ATOM 0 HB2 TRP A 457 1.936 -7.934 -3.468 1.00 15.00 H new ATOM 0 HB3 TRP A 457 2.248 -8.288 -1.780 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -0.510 -6.721 -4.023 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -2.754 -6.685 -2.745 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.125 -8.618 0.429 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.652 -7.379 -0.186 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -0.519 -8.949 2.229 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -2.859 -8.296 1.938 1.00 15.00 H new ATOM 438 N GLU A 458 4.383 -5.275 -3.187 1.00 15.00 N ATOM 439 CA GLU A 458 5.768 -4.864 -3.220 1.00 15.00 C ATOM 440 C GLU A 458 5.784 -3.365 -2.940 1.00 15.00 C ATOM 441 O GLU A 458 4.953 -2.639 -3.480 1.00 15.00 O ATOM 442 CB GLU A 458 6.374 -5.184 -4.588 1.00 15.00 C ATOM 443 CG GLU A 458 5.496 -4.743 -5.745 1.00 15.00 C ATOM 444 CD GLU A 458 5.957 -5.295 -7.074 1.00 15.00 C ATOM 445 OE1 GLU A 458 5.830 -6.519 -7.285 1.00 15.00 O ATOM 446 OE2 GLU A 458 6.421 -4.508 -7.920 1.00 15.00 O1- ATOM 0 H GLU A 458 3.803 -4.800 -3.879 1.00 15.00 H new ATOM 0 HA GLU A 458 6.365 -5.393 -2.477 1.00 15.00 H new ATOM 0 HB2 GLU A 458 7.346 -4.698 -4.671 1.00 15.00 H new ATOM 0 HB3 GLU A 458 6.548 -6.258 -4.660 1.00 15.00 H new ATOM 0 HG2 GLU A 458 4.471 -5.063 -5.560 1.00 15.00 H new ATOM 0 HG3 GLU A 458 5.486 -3.654 -5.793 1.00 15.00 H new ATOM 453 N LYS A 459 6.694 -2.901 -2.096 1.00 15.00 N ATOM 454 CA LYS A 459 6.652 -1.514 -1.635 1.00 15.00 C ATOM 455 C LYS A 459 6.760 -0.529 -2.805 1.00 15.00 C ATOM 456 O LYS A 459 7.775 -0.494 -3.507 1.00 15.00 O ATOM 457 CB LYS A 459 7.747 -1.253 -0.598 1.00 15.00 C ATOM 458 CG LYS A 459 7.657 -2.180 0.606 1.00 15.00 C ATOM 459 CD LYS A 459 8.333 -1.584 1.827 1.00 15.00 C ATOM 460 CE LYS A 459 9.802 -1.272 1.573 1.00 15.00 C ATOM 461 NZ LYS A 459 10.610 -2.506 1.380 1.00 15.00 N1+ ATOM 0 H LYS A 459 7.463 -3.454 -1.718 1.00 15.00 H new ATOM 0 HA LYS A 459 5.685 -1.353 -1.159 1.00 15.00 H new ATOM 0 HB2 LYS A 459 8.722 -1.372 -1.070 1.00 15.00 H new ATOM 0 HB3 LYS A 459 7.681 -0.219 -0.260 1.00 15.00 H new ATOM 0 HG2 LYS A 459 6.610 -2.382 0.832 1.00 15.00 H new ATOM 0 HG3 LYS A 459 8.121 -3.136 0.364 1.00 15.00 H new ATOM 0 HD2 LYS A 459 7.814 -0.671 2.119 1.00 15.00 H new ATOM 0 HD3 LYS A 459 8.250 -2.279 2.663 1.00 15.00 H new ATOM 0 HE2 LYS A 459 9.890 -0.639 0.690 1.00 15.00 H new ATOM 0 HE3 LYS A 459 10.202 -0.705 2.413 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 11.611 -2.250 1.261 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 10.507 -3.122 2.211 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 10.278 -3.009 0.533 1.00 15.00 H new ATOM 475 N PRO A 460 5.696 0.271 -3.037 1.00 15.00 N ATOM 476 CA PRO A 460 5.629 1.208 -4.162 1.00 15.00 C ATOM 477 C PRO A 460 6.539 2.411 -3.970 1.00 15.00 C ATOM 478 O PRO A 460 6.690 2.924 -2.859 1.00 15.00 O ATOM 479 CB PRO A 460 4.164 1.673 -4.192 1.00 15.00 C ATOM 480 CG PRO A 460 3.440 0.873 -3.159 1.00 15.00 C ATOM 481 CD PRO A 460 4.476 0.328 -2.217 1.00 15.00 C ATOM 0 HA PRO A 460 5.955 0.728 -5.085 1.00 15.00 H new ATOM 0 HB2 PRO A 460 4.092 2.739 -3.977 1.00 15.00 H new ATOM 0 HB3 PRO A 460 3.728 1.516 -5.179 1.00 15.00 H new ATOM 0 HG2 PRO A 460 2.722 1.494 -2.624 1.00 15.00 H new ATOM 0 HG3 PRO A 460 2.877 0.063 -3.623 1.00 15.00 H new ATOM 0 HD2 PRO A 460 4.607 0.974 -1.349 1.00 15.00 H new ATOM 0 HD3 PRO A 460 4.198 -0.657 -1.843 1.00 15.00 H new