USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=10 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+ -158:sc= 1.04 (180deg=-0.42) USER MOD Set 1.2: A 445 THR OG1 : rot 180:sc= 0.969 USER MOD Single : A 436 THR OG1 : rot 82:sc= 0.0941 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 440 THR OG1 : rot 180:sc= 0.136 USER MOD Single : A 444 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 447 TYR OH : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= -0.0544 USER MOD Single : A 449 ASN : amide:sc= -3.07! C(o=-3.1!,f=-5.4!) USER MOD Single : A 450 ASN : amide:sc= -0.0578 X(o=-0.058,f=-0.23) USER MOD Single : A 452 THR OG1 : rot 180:sc= -0.306 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 ----------------------------------------------------------------- ATOM 53 N TRP A 435 -1.634 5.271 -0.946 1.00 15.00 N ATOM 54 CA TRP A 435 -1.811 3.854 -0.668 1.00 15.00 C ATOM 55 C TRP A 435 -2.043 3.646 0.819 1.00 15.00 C ATOM 56 O TRP A 435 -1.520 4.403 1.638 1.00 15.00 O ATOM 57 CB TRP A 435 -0.558 3.083 -1.118 1.00 15.00 C ATOM 58 CG TRP A 435 -0.099 3.471 -2.495 1.00 15.00 C ATOM 59 CD1 TRP A 435 0.780 4.467 -2.817 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.510 2.891 -3.739 1.00 15.00 C ATOM 61 NE1 TRP A 435 0.925 4.549 -4.176 1.00 15.00 N ATOM 62 CE2 TRP A 435 0.146 3.595 -4.764 1.00 15.00 C ATOM 63 CE3 TRP A 435 -1.373 1.848 -4.088 1.00 15.00 C ATOM 64 CZ2 TRP A 435 -0.038 3.296 -6.107 1.00 15.00 C ATOM 65 CZ3 TRP A 435 -1.559 1.556 -5.424 1.00 15.00 C ATOM 66 CH2 TRP A 435 -0.894 2.279 -6.418 1.00 15.00 C ATOM 0 HA TRP A 435 -2.677 3.483 -1.216 1.00 15.00 H new ATOM 0 HB2 TRP A 435 0.248 3.263 -0.407 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -0.768 2.014 -1.098 1.00 15.00 H new ATOM 0 HD1 TRP A 435 1.287 5.098 -2.102 1.00 15.00 H new ATOM 0 HE1 TRP A 435 1.519 5.215 -4.669 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.885 1.280 -3.325 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.478 3.848 -6.879 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -2.229 0.757 -5.706 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.061 2.028 -7.455 1.00 15.00 H new ATOM 77 N THR A 436 -2.789 2.610 1.179 1.00 15.00 N ATOM 78 CA THR A 436 -2.986 2.303 2.570 1.00 15.00 C ATOM 79 C THR A 436 -1.874 1.375 2.996 1.00 15.00 C ATOM 80 O THR A 436 -1.674 0.313 2.384 1.00 15.00 O ATOM 81 CB THR A 436 -4.351 1.622 2.806 1.00 15.00 C ATOM 82 OG1 THR A 436 -5.411 2.519 2.453 1.00 15.00 O ATOM 83 CG2 THR A 436 -4.512 1.177 4.254 1.00 15.00 C ATOM 0 H THR A 436 -3.259 1.981 0.528 1.00 15.00 H new ATOM 0 HA THR A 436 -2.974 3.224 3.152 1.00 15.00 H new ATOM 0 HB THR A 436 -4.395 0.734 2.175 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.558 2.487 1.485 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.485 0.702 4.383 1.00 15.00 H new ATOM 0 HG22 THR A 436 -3.725 0.466 4.506 1.00 15.00 H new ATOM 0 HG23 THR A 436 -4.442 2.044 4.911 1.00 15.00 H new ATOM 91 N GLU A 437 -1.170 1.786 4.050 1.00 15.00 N ATOM 92 CA GLU A 437 0.037 1.116 4.485 1.00 15.00 C ATOM 93 C GLU A 437 -0.365 0.044 5.461 1.00 15.00 C ATOM 94 O GLU A 437 -0.725 0.309 6.607 1.00 15.00 O ATOM 95 CB GLU A 437 1.011 2.094 5.163 1.00 15.00 C ATOM 96 CG GLU A 437 0.935 3.527 4.648 1.00 15.00 C ATOM 97 CD GLU A 437 -0.116 4.357 5.371 1.00 15.00 C ATOM 98 OE1 GLU A 437 -1.318 4.202 5.080 1.00 15.00 O1- ATOM 99 OE2 GLU A 437 0.258 5.171 6.241 1.00 15.00 O ATOM 0 H GLU A 437 -1.427 2.592 4.620 1.00 15.00 H new ATOM 0 HA GLU A 437 0.549 0.693 3.621 1.00 15.00 H new ATOM 0 HB2 GLU A 437 0.815 2.097 6.235 1.00 15.00 H new ATOM 0 HB3 GLU A 437 2.028 1.726 5.026 1.00 15.00 H new ATOM 0 HG2 GLU A 437 1.909 4.002 4.763 1.00 15.00 H new ATOM 0 HG3 GLU A 437 0.711 3.514 3.581 1.00 15.00 H new ATOM 106 N TYR A 438 -0.335 -1.164 4.970 1.00 15.00 N ATOM 107 CA TYR A 438 -1.042 -2.248 5.588 1.00 15.00 C ATOM 108 C TYR A 438 -0.060 -3.348 5.929 1.00 15.00 C ATOM 109 O TYR A 438 0.249 -4.212 5.110 1.00 15.00 O ATOM 110 CB TYR A 438 -2.093 -2.654 4.563 1.00 15.00 C ATOM 111 CG TYR A 438 -3.388 -3.221 5.070 1.00 15.00 C ATOM 112 CD1 TYR A 438 -3.504 -3.985 6.228 1.00 15.00 C ATOM 113 CD2 TYR A 438 -4.523 -2.987 4.316 1.00 15.00 C ATOM 114 CE1 TYR A 438 -4.740 -4.483 6.613 1.00 15.00 C ATOM 115 CE2 TYR A 438 -5.744 -3.468 4.684 1.00 15.00 C ATOM 116 CZ TYR A 438 -5.858 -4.219 5.839 1.00 15.00 C ATOM 117 OH TYR A 438 -7.084 -4.716 6.213 1.00 15.00 O ATOM 0 H TYR A 438 0.181 -1.423 4.129 1.00 15.00 H new ATOM 0 HA TYR A 438 -1.527 -1.993 6.530 1.00 15.00 H new ATOM 0 HB2 TYR A 438 -2.326 -1.778 3.958 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -1.643 -3.391 3.897 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -2.630 -4.190 6.828 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -4.440 -2.406 3.409 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -4.830 -5.074 7.512 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -6.615 -3.264 4.079 1.00 15.00 H new ATOM 0 HH TYR A 438 -7.762 -4.438 5.562 1.00 15.00 H new ATOM 127 N LYS A 439 0.479 -3.251 7.131 1.00 15.00 N ATOM 128 CA LYS A 439 1.536 -4.133 7.574 1.00 15.00 C ATOM 129 C LYS A 439 1.211 -4.697 8.951 1.00 15.00 C ATOM 130 O LYS A 439 0.700 -3.979 9.811 1.00 15.00 O ATOM 131 CB LYS A 439 2.869 -3.384 7.643 1.00 15.00 C ATOM 132 CG LYS A 439 3.659 -3.405 6.348 1.00 15.00 C ATOM 133 CD LYS A 439 5.004 -2.719 6.516 1.00 15.00 C ATOM 134 CE LYS A 439 5.927 -2.999 5.344 1.00 15.00 C ATOM 135 NZ LYS A 439 6.293 -4.440 5.256 1.00 15.00 N1+ ATOM 0 H LYS A 439 0.195 -2.559 7.824 1.00 15.00 H new ATOM 0 HA LYS A 439 1.618 -4.948 6.855 1.00 15.00 H new ATOM 0 HB2 LYS A 439 2.677 -2.348 7.922 1.00 15.00 H new ATOM 0 HB3 LYS A 439 3.478 -3.820 8.435 1.00 15.00 H new ATOM 0 HG2 LYS A 439 3.811 -4.436 6.028 1.00 15.00 H new ATOM 0 HG3 LYS A 439 3.089 -2.908 5.563 1.00 15.00 H new ATOM 0 HD2 LYS A 439 4.855 -1.644 6.613 1.00 15.00 H new ATOM 0 HD3 LYS A 439 5.474 -3.060 7.439 1.00 15.00 H new ATOM 0 HE2 LYS A 439 5.441 -2.691 4.418 1.00 15.00 H new ATOM 0 HE3 LYS A 439 6.832 -2.400 5.444 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 7.176 -4.542 4.716 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 6.427 -4.823 6.213 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 5.532 -4.963 4.777 1.00 15.00 H new ATOM 149 N THR A 440 1.517 -5.965 9.169 1.00 15.00 N ATOM 150 CA THR A 440 1.319 -6.578 10.460 1.00 15.00 C ATOM 151 C THR A 440 2.355 -7.673 10.660 1.00 15.00 C ATOM 152 O THR A 440 2.801 -8.301 9.688 1.00 15.00 O ATOM 153 CB THR A 440 -0.123 -7.130 10.614 1.00 15.00 C ATOM 154 OG1 THR A 440 -0.207 -8.067 11.697 1.00 15.00 O ATOM 155 CG2 THR A 440 -0.610 -7.780 9.332 1.00 15.00 C ATOM 0 H THR A 440 1.905 -6.588 8.461 1.00 15.00 H new ATOM 0 HA THR A 440 1.448 -5.820 11.233 1.00 15.00 H new ATOM 0 HB THR A 440 -0.768 -6.279 10.836 1.00 15.00 H new ATOM 0 HG1 THR A 440 -1.126 -8.398 11.773 1.00 15.00 H new ATOM 0 HG21 THR A 440 -1.623 -8.155 9.476 1.00 15.00 H new ATOM 0 HG22 THR A 440 -0.607 -7.045 8.527 1.00 15.00 H new ATOM 0 HG23 THR A 440 0.050 -8.607 9.070 1.00 15.00 H new ATOM 163 N ALA A 441 2.743 -7.889 11.916 1.00 15.00 N ATOM 164 CA ALA A 441 3.748 -8.890 12.267 1.00 15.00 C ATOM 165 C ALA A 441 3.256 -10.295 11.952 1.00 15.00 C ATOM 166 O ALA A 441 4.001 -11.268 12.066 1.00 15.00 O ATOM 167 CB ALA A 441 4.111 -8.778 13.741 1.00 15.00 C ATOM 0 H ALA A 441 2.371 -7.377 12.716 1.00 15.00 H new ATOM 0 HA ALA A 441 4.638 -8.700 11.667 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.861 -9.529 13.989 1.00 15.00 H new ATOM 0 HB2 ALA A 441 4.512 -7.785 13.942 1.00 15.00 H new ATOM 0 HB3 ALA A 441 3.220 -8.940 14.348 1.00 15.00 H new ATOM 173 N ASP A 442 1.996 -10.389 11.552 1.00 15.00 N ATOM 174 CA ASP A 442 1.400 -11.653 11.144 1.00 15.00 C ATOM 175 C ASP A 442 1.816 -11.992 9.709 1.00 15.00 C ATOM 176 O ASP A 442 1.443 -13.029 9.164 1.00 15.00 O ATOM 177 CB ASP A 442 -0.122 -11.556 11.263 1.00 15.00 C ATOM 178 CG ASP A 442 -0.812 -12.894 11.122 1.00 15.00 C ATOM 179 OD1 ASP A 442 -0.691 -13.727 12.050 1.00 15.00 O ATOM 180 OD2 ASP A 442 -1.499 -13.109 10.105 1.00 15.00 O1- ATOM 0 H ASP A 442 1.360 -9.594 11.501 1.00 15.00 H new ATOM 0 HA ASP A 442 1.753 -12.452 11.795 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -0.378 -11.121 12.229 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -0.498 -10.877 10.498 1.00 15.00 H new ATOM 185 N GLY A 443 2.609 -11.106 9.112 1.00 15.00 N ATOM 186 CA GLY A 443 3.108 -11.331 7.768 1.00 15.00 C ATOM 187 C GLY A 443 2.191 -10.767 6.704 1.00 15.00 C ATOM 188 O GLY A 443 1.548 -11.516 5.967 1.00 15.00 O ATOM 0 H GLY A 443 2.916 -10.232 9.539 1.00 15.00 H new ATOM 0 HA2 GLY A 443 4.094 -10.877 7.670 1.00 15.00 H new ATOM 0 HA3 GLY A 443 3.232 -12.402 7.605 1.00 15.00 H new ATOM 192 N LYS A 444 2.121 -9.444 6.624 1.00 15.00 N ATOM 193 CA LYS A 444 1.285 -8.788 5.626 1.00 15.00 C ATOM 194 C LYS A 444 1.895 -7.451 5.200 1.00 15.00 C ATOM 195 O LYS A 444 2.140 -6.586 6.036 1.00 15.00 O ATOM 196 CB LYS A 444 -0.122 -8.572 6.198 1.00 15.00 C ATOM 197 CG LYS A 444 -1.166 -8.178 5.165 1.00 15.00 C ATOM 198 CD LYS A 444 -2.544 -8.005 5.790 1.00 15.00 C ATOM 199 CE LYS A 444 -2.996 -9.280 6.497 1.00 15.00 C ATOM 200 NZ LYS A 444 -4.419 -9.218 6.923 1.00 15.00 N1+ ATOM 0 H LYS A 444 2.631 -8.806 7.235 1.00 15.00 H new ATOM 0 HA LYS A 444 1.223 -9.427 4.745 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -0.445 -9.488 6.692 1.00 15.00 H new ATOM 0 HB3 LYS A 444 -0.075 -7.797 6.963 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -0.867 -7.248 4.682 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -1.213 -8.940 4.387 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -2.522 -7.180 6.502 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -3.266 -7.740 5.017 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -2.856 -10.131 5.830 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -2.366 -9.451 7.369 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -4.678 -10.106 7.398 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -4.550 -8.423 7.580 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -5.025 -9.081 6.089 1.00 15.00 H new ATOM 214 N THR A 445 2.154 -7.301 3.905 1.00 15.00 N ATOM 215 CA THR A 445 2.640 -6.044 3.349 1.00 15.00 C ATOM 216 C THR A 445 1.774 -5.632 2.161 1.00 15.00 C ATOM 217 O THR A 445 1.972 -6.100 1.038 1.00 15.00 O ATOM 218 CB THR A 445 4.113 -6.156 2.905 1.00 15.00 C ATOM 219 OG1 THR A 445 4.936 -6.500 4.028 1.00 15.00 O ATOM 220 CG2 THR A 445 4.602 -4.854 2.284 1.00 15.00 C ATOM 0 H THR A 445 2.034 -8.043 3.215 1.00 15.00 H new ATOM 0 HA THR A 445 2.578 -5.286 4.130 1.00 15.00 H new ATOM 0 HB THR A 445 4.181 -6.939 2.150 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.870 -6.571 3.740 1.00 15.00 H new ATOM 0 HG21 THR A 445 5.643 -4.964 1.981 1.00 15.00 H new ATOM 0 HG22 THR A 445 3.993 -4.616 1.412 1.00 15.00 H new ATOM 0 HG23 THR A 445 4.520 -4.049 3.014 1.00 15.00 H new ATOM 228 N LEU A 446 0.807 -4.773 2.427 1.00 15.00 N ATOM 229 CA LEU A 446 -0.183 -4.391 1.436 1.00 15.00 C ATOM 230 C LEU A 446 -0.270 -2.881 1.308 1.00 15.00 C ATOM 231 O LEU A 446 -0.245 -2.159 2.300 1.00 15.00 O ATOM 232 CB LEU A 446 -1.533 -4.997 1.848 1.00 15.00 C ATOM 233 CG LEU A 446 -2.809 -4.419 1.210 1.00 15.00 C ATOM 234 CD1 LEU A 446 -2.751 -4.364 -0.307 1.00 15.00 C ATOM 235 CD2 LEU A 446 -4.054 -5.163 1.683 1.00 15.00 C ATOM 0 H LEU A 446 0.686 -4.321 3.333 1.00 15.00 H new ATOM 0 HA LEU A 446 0.105 -4.772 0.456 1.00 15.00 H new ATOM 0 HB2 LEU A 446 -1.502 -6.064 1.626 1.00 15.00 H new ATOM 0 HB3 LEU A 446 -1.627 -4.899 2.930 1.00 15.00 H new ATOM 0 HG LEU A 446 -2.873 -3.386 1.552 1.00 15.00 H new ATOM 0 HD11 LEU A 446 -3.682 -3.947 -0.692 1.00 15.00 H new ATOM 0 HD12 LEU A 446 -1.916 -3.735 -0.617 1.00 15.00 H new ATOM 0 HD13 LEU A 446 -2.614 -5.370 -0.703 1.00 15.00 H new ATOM 0 HD21 LEU A 446 -4.937 -4.730 1.214 1.00 15.00 H new ATOM 0 HD22 LEU A 446 -3.976 -6.215 1.408 1.00 15.00 H new ATOM 0 HD23 LEU A 446 -4.140 -5.077 2.766 1.00 15.00 H new ATOM 247 N TYR A 447 -0.338 -2.416 0.074 1.00 15.00 N ATOM 248 CA TYR A 447 -0.641 -1.029 -0.201 1.00 15.00 C ATOM 249 C TYR A 447 -1.902 -0.940 -1.054 1.00 15.00 C ATOM 250 O TYR A 447 -1.849 -1.030 -2.279 1.00 15.00 O ATOM 251 CB TYR A 447 0.538 -0.331 -0.885 1.00 15.00 C ATOM 252 CG TYR A 447 1.764 -0.217 -0.002 1.00 15.00 C ATOM 253 CD1 TYR A 447 1.909 0.849 0.878 1.00 15.00 C ATOM 254 CD2 TYR A 447 2.771 -1.175 -0.044 1.00 15.00 C ATOM 255 CE1 TYR A 447 3.024 0.962 1.684 1.00 15.00 C ATOM 256 CE2 TYR A 447 3.889 -1.069 0.764 1.00 15.00 C ATOM 257 CZ TYR A 447 4.009 -0.001 1.627 1.00 15.00 C ATOM 258 OH TYR A 447 5.126 0.114 2.423 1.00 15.00 O ATOM 0 H TYR A 447 -0.186 -2.986 -0.758 1.00 15.00 H new ATOM 0 HA TYR A 447 -0.818 -0.514 0.743 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.801 -0.880 -1.789 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.229 0.667 -1.196 1.00 15.00 H new ATOM 0 HD1 TYR A 447 1.136 1.602 0.932 1.00 15.00 H new ATOM 0 HD2 TYR A 447 2.679 -2.014 -0.717 1.00 15.00 H new ATOM 0 HE1 TYR A 447 3.124 1.801 2.356 1.00 15.00 H new ATOM 0 HE2 TYR A 447 4.664 -1.820 0.719 1.00 15.00 H new ATOM 0 HH TYR A 447 5.722 -0.647 2.263 1.00 15.00 H new ATOM 268 N TYR A 448 -3.042 -0.855 -0.380 1.00 15.00 N ATOM 269 CA TYR A 448 -4.343 -0.753 -1.057 1.00 15.00 C ATOM 270 C TYR A 448 -4.727 0.708 -1.310 1.00 15.00 C ATOM 271 O TYR A 448 -4.830 1.503 -0.381 1.00 15.00 O ATOM 272 CB TYR A 448 -5.416 -1.465 -0.216 1.00 15.00 C ATOM 273 CG TYR A 448 -6.857 -1.163 -0.594 1.00 15.00 C ATOM 274 CD1 TYR A 448 -7.454 -1.719 -1.727 1.00 15.00 C ATOM 275 CD2 TYR A 448 -7.630 -0.338 0.213 1.00 15.00 C ATOM 276 CE1 TYR A 448 -8.784 -1.455 -2.036 1.00 15.00 C ATOM 277 CE2 TYR A 448 -8.948 -0.068 -0.091 1.00 15.00 C ATOM 278 CZ TYR A 448 -9.522 -0.630 -1.212 1.00 15.00 C ATOM 279 OH TYR A 448 -10.843 -0.372 -1.504 1.00 15.00 O ATOM 0 H TYR A 448 -3.099 -0.854 0.638 1.00 15.00 H new ATOM 0 HA TYR A 448 -4.270 -1.240 -2.029 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -5.257 -2.541 -0.293 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -5.270 -1.195 0.830 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -6.875 -2.363 -2.372 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -7.190 0.101 1.096 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -9.236 -1.892 -2.914 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -9.529 0.582 0.547 1.00 15.00 H new ATOM 0 HH TYR A 448 -11.218 0.226 -0.824 1.00 15.00 H new ATOM 289 N ASN A 449 -4.935 1.044 -2.580 1.00 15.00 N ATOM 290 CA ASN A 449 -5.289 2.405 -2.990 1.00 15.00 C ATOM 291 C ASN A 449 -6.399 2.366 -4.035 1.00 15.00 C ATOM 292 O ASN A 449 -6.474 1.435 -4.836 1.00 15.00 O ATOM 293 CB ASN A 449 -4.060 3.139 -3.526 1.00 15.00 C ATOM 294 CG ASN A 449 -4.357 4.525 -4.072 1.00 15.00 C ATOM 295 OD1 ASN A 449 -5.277 5.204 -3.630 1.00 15.00 O ATOM 296 ND2 ASN A 449 -3.557 4.958 -5.029 1.00 15.00 N ATOM 0 H ASN A 449 -4.864 0.384 -3.355 1.00 15.00 H new ATOM 0 HA ASN A 449 -5.655 2.951 -2.120 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.324 3.225 -2.727 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.606 2.539 -4.315 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -3.694 5.887 -5.427 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -2.802 4.363 -5.371 1.00 15.00 H new ATOM 303 N ASN A 450 -7.220 3.406 -4.062 1.00 15.00 N ATOM 304 CA ASN A 450 -8.477 3.384 -4.789 1.00 15.00 C ATOM 305 C ASN A 450 -8.256 3.809 -6.228 1.00 15.00 C ATOM 306 O ASN A 450 -9.214 4.001 -6.974 1.00 15.00 O ATOM 307 CB ASN A 450 -9.525 4.275 -4.108 1.00 15.00 C ATOM 308 CG ASN A 450 -9.117 5.734 -4.024 1.00 15.00 C ATOM 309 OD1 ASN A 450 -8.449 6.147 -3.076 1.00 15.00 O ATOM 310 ND2 ASN A 450 -9.531 6.526 -5.000 1.00 15.00 N ATOM 0 H ASN A 450 -7.032 4.286 -3.581 1.00 15.00 H new ATOM 0 HA ASN A 450 -8.860 2.363 -4.784 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -10.465 4.200 -4.655 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -9.711 3.899 -3.102 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -9.298 7.519 -4.984 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -10.083 6.143 -5.768 1.00 15.00 H new ATOM 317 N ARG A 451 -6.974 3.958 -6.584 1.00 15.00 N ATOM 318 CA ARG A 451 -6.549 4.064 -8.000 1.00 15.00 C ATOM 319 C ARG A 451 -7.500 3.321 -8.932 1.00 15.00 C ATOM 320 O ARG A 451 -8.300 3.923 -9.648 1.00 15.00 O ATOM 321 CB ARG A 451 -5.146 3.526 -8.189 1.00 15.00 C ATOM 322 CG ARG A 451 -4.092 4.608 -8.018 1.00 15.00 C ATOM 323 CD ARG A 451 -2.669 4.083 -8.114 1.00 15.00 C ATOM 324 NE ARG A 451 -2.417 3.255 -9.297 1.00 15.00 N ATOM 325 CZ ARG A 451 -1.202 3.081 -9.836 1.00 15.00 C ATOM 326 NH1 ARG A 451 -0.159 3.773 -9.383 1.00 15.00 N1+ ATOM 327 NH2 ARG A 451 -1.033 2.210 -10.822 1.00 15.00 N ATOM 0 H ARG A 451 -6.206 4.009 -5.915 1.00 15.00 H new ATOM 0 HA ARG A 451 -6.568 5.124 -8.254 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -4.965 2.727 -7.470 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -5.057 3.087 -9.183 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -4.241 5.374 -8.779 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -4.230 5.089 -7.050 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -1.981 4.928 -8.122 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -2.447 3.499 -7.221 1.00 15.00 H new ATOM 0 HE ARG A 451 -3.210 2.785 -9.734 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -0.282 4.440 -8.621 1.00 15.00 H new ATOM 0 HH12 ARG A 451 0.763 3.636 -9.797 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -1.827 1.673 -11.170 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -0.109 2.077 -11.232 1.00 15.00 H new ATOM 341 N THR A 452 -7.381 2.010 -8.918 1.00 15.00 N ATOM 342 CA THR A 452 -8.324 1.120 -9.565 1.00 15.00 C ATOM 343 C THR A 452 -8.917 0.205 -8.502 1.00 15.00 C ATOM 344 O THR A 452 -9.755 -0.652 -8.780 1.00 15.00 O ATOM 345 CB THR A 452 -7.631 0.287 -10.658 1.00 15.00 C ATOM 346 OG1 THR A 452 -6.592 -0.511 -10.078 1.00 15.00 O ATOM 347 CG2 THR A 452 -7.033 1.193 -11.726 1.00 15.00 C ATOM 0 H THR A 452 -6.615 1.525 -8.450 1.00 15.00 H new ATOM 0 HA THR A 452 -9.110 1.703 -10.045 1.00 15.00 H new ATOM 0 HB THR A 452 -8.377 -0.360 -11.120 1.00 15.00 H new ATOM 0 HG1 THR A 452 -6.156 -1.040 -10.778 1.00 15.00 H new ATOM 0 HG21 THR A 452 -6.548 0.585 -12.489 1.00 15.00 H new ATOM 0 HG22 THR A 452 -7.824 1.787 -12.184 1.00 15.00 H new ATOM 0 HG23 THR A 452 -6.298 1.857 -11.270 1.00 15.00 H new ATOM 355 N LEU A 453 -8.450 0.452 -7.272 1.00 15.00 N ATOM 356 CA LEU A 453 -8.454 -0.506 -6.168 1.00 15.00 C ATOM 357 C LEU A 453 -7.267 -1.416 -6.353 1.00 15.00 C ATOM 358 O LEU A 453 -7.351 -2.640 -6.232 1.00 15.00 O ATOM 359 CB LEU A 453 -9.741 -1.322 -6.017 1.00 15.00 C ATOM 360 CG LEU A 453 -10.949 -0.568 -5.463 1.00 15.00 C ATOM 361 CD1 LEU A 453 -11.831 -1.531 -4.692 1.00 15.00 C ATOM 362 CD2 LEU A 453 -10.522 0.594 -4.576 1.00 15.00 C ATOM 0 H LEU A 453 -8.047 1.353 -7.013 1.00 15.00 H new ATOM 0 HA LEU A 453 -8.394 0.066 -5.242 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -10.007 -1.728 -6.993 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -9.536 -2.170 -5.364 1.00 15.00 H new ATOM 0 HG LEU A 453 -11.510 -0.149 -6.298 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -12.694 -0.996 -4.295 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -12.171 -2.325 -5.357 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -11.263 -1.965 -3.869 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -11.406 1.108 -4.199 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -9.937 0.216 -3.738 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -9.917 1.291 -5.156 1.00 15.00 H new ATOM 374 N GLU A 454 -6.140 -0.774 -6.602 1.00 15.00 N ATOM 375 CA GLU A 454 -4.923 -1.462 -6.931 1.00 15.00 C ATOM 376 C GLU A 454 -4.170 -1.758 -5.653 1.00 15.00 C ATOM 377 O GLU A 454 -3.863 -0.856 -4.871 1.00 15.00 O ATOM 378 CB GLU A 454 -4.081 -0.598 -7.868 1.00 15.00 C ATOM 379 CG GLU A 454 -2.958 -1.350 -8.559 1.00 15.00 C ATOM 380 CD GLU A 454 -2.223 -0.488 -9.562 1.00 15.00 C ATOM 381 OE1 GLU A 454 -2.889 0.262 -10.312 1.00 15.00 O ATOM 382 OE2 GLU A 454 -0.980 -0.567 -9.617 1.00 15.00 O1- ATOM 0 H GLU A 454 -6.052 0.242 -6.580 1.00 15.00 H new ATOM 0 HA GLU A 454 -5.146 -2.400 -7.440 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -4.732 -0.161 -8.625 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -3.655 0.228 -7.299 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -2.254 -1.715 -7.811 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -3.367 -2.225 -9.065 1.00 15.00 H new ATOM 389 N SER A 455 -3.921 -3.026 -5.429 1.00 15.00 N ATOM 390 CA SER A 455 -3.253 -3.468 -4.232 1.00 15.00 C ATOM 391 C SER A 455 -1.852 -3.951 -4.570 1.00 15.00 C ATOM 392 O SER A 455 -1.676 -5.021 -5.151 1.00 15.00 O ATOM 393 CB SER A 455 -4.072 -4.578 -3.577 1.00 15.00 C ATOM 394 OG SER A 455 -5.396 -4.137 -3.314 1.00 15.00 O ATOM 0 H SER A 455 -4.175 -3.777 -6.070 1.00 15.00 H new ATOM 0 HA SER A 455 -3.165 -2.639 -3.530 1.00 15.00 H new ATOM 0 HB2 SER A 455 -4.097 -5.451 -4.229 1.00 15.00 H new ATOM 0 HB3 SER A 455 -3.595 -4.888 -2.647 1.00 15.00 H new ATOM 0 HG SER A 455 -5.905 -4.862 -2.896 1.00 15.00 H new ATOM 400 N THR A 456 -0.867 -3.133 -4.252 1.00 15.00 N ATOM 401 CA THR A 456 0.514 -3.466 -4.531 1.00 15.00 C ATOM 402 C THR A 456 1.137 -4.171 -3.327 1.00 15.00 C ATOM 403 O THR A 456 1.143 -3.635 -2.217 1.00 15.00 O ATOM 404 CB THR A 456 1.315 -2.197 -4.880 1.00 15.00 C ATOM 405 OG1 THR A 456 0.468 -1.267 -5.574 1.00 15.00 O ATOM 406 CG2 THR A 456 2.506 -2.536 -5.759 1.00 15.00 C ATOM 0 H THR A 456 -1.000 -2.229 -3.798 1.00 15.00 H new ATOM 0 HA THR A 456 0.544 -4.139 -5.388 1.00 15.00 H new ATOM 0 HB THR A 456 1.676 -1.753 -3.952 1.00 15.00 H new ATOM 0 HG1 THR A 456 0.979 -0.460 -5.793 1.00 15.00 H new ATOM 0 HG21 THR A 456 3.057 -1.625 -5.993 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.161 -3.231 -5.233 1.00 15.00 H new ATOM 0 HG23 THR A 456 2.157 -2.996 -6.683 1.00 15.00 H new ATOM 414 N TRP A 457 1.628 -5.387 -3.546 1.00 15.00 N ATOM 415 CA TRP A 457 2.181 -6.198 -2.467 1.00 15.00 C ATOM 416 C TRP A 457 3.694 -6.253 -2.571 1.00 15.00 C ATOM 417 O TRP A 457 4.379 -6.823 -1.722 1.00 15.00 O ATOM 418 CB TRP A 457 1.529 -7.589 -2.471 1.00 15.00 C ATOM 419 CG TRP A 457 0.073 -7.464 -2.158 1.00 15.00 C ATOM 420 CD1 TRP A 457 -0.908 -7.061 -3.011 1.00 15.00 C ATOM 421 CD2 TRP A 457 -0.560 -7.682 -0.895 1.00 15.00 C ATOM 422 NE1 TRP A 457 -2.101 -6.976 -2.349 1.00 15.00 N ATOM 423 CE2 TRP A 457 -1.916 -7.353 -1.052 1.00 15.00 C ATOM 424 CE3 TRP A 457 -0.121 -8.113 0.354 1.00 15.00 C ATOM 425 CZ2 TRP A 457 -2.824 -7.422 -0.005 1.00 15.00 C ATOM 426 CZ3 TRP A 457 -1.038 -8.196 1.386 1.00 15.00 C ATOM 427 CH2 TRP A 457 -2.367 -7.839 1.204 1.00 15.00 C ATOM 0 H TRP A 457 1.654 -5.833 -4.463 1.00 15.00 H new ATOM 0 HA TRP A 457 1.951 -5.740 -1.505 1.00 15.00 H new ATOM 0 HB2 TRP A 457 1.662 -8.061 -3.444 1.00 15.00 H new ATOM 0 HB3 TRP A 457 2.015 -8.231 -1.736 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -0.765 -6.840 -4.058 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -2.986 -6.679 -2.759 1.00 15.00 H new ATOM 0 HE3 TRP A 457 0.914 -8.377 0.514 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.860 -7.153 -0.147 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -0.713 -8.546 2.355 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -3.050 -7.894 2.039 1.00 15.00 H new ATOM 438 N GLU A 458 4.201 -5.640 -3.626 1.00 15.00 N ATOM 439 CA GLU A 458 5.607 -5.312 -3.721 1.00 15.00 C ATOM 440 C GLU A 458 5.726 -3.810 -3.493 1.00 15.00 C ATOM 441 O GLU A 458 4.987 -3.038 -4.100 1.00 15.00 O ATOM 442 CB GLU A 458 6.165 -5.705 -5.090 1.00 15.00 C ATOM 443 CG GLU A 458 7.582 -6.260 -5.034 1.00 15.00 C ATOM 444 CD GLU A 458 8.575 -5.292 -4.424 1.00 15.00 C ATOM 445 OE1 GLU A 458 8.700 -5.260 -3.182 1.00 15.00 O ATOM 446 OE2 GLU A 458 9.244 -4.564 -5.184 1.00 15.00 O1- ATOM 0 H GLU A 458 3.650 -5.358 -4.436 1.00 15.00 H new ATOM 0 HA GLU A 458 6.185 -5.861 -2.978 1.00 15.00 H new ATOM 0 HB2 GLU A 458 5.509 -6.450 -5.540 1.00 15.00 H new ATOM 0 HB3 GLU A 458 6.151 -4.832 -5.743 1.00 15.00 H new ATOM 0 HG2 GLU A 458 7.582 -7.184 -4.455 1.00 15.00 H new ATOM 0 HG3 GLU A 458 7.906 -6.516 -6.043 1.00 15.00 H new ATOM 453 N LYS A 459 6.642 -3.401 -2.629 1.00 15.00 N ATOM 454 CA LYS A 459 6.691 -2.017 -2.164 1.00 15.00 C ATOM 455 C LYS A 459 6.923 -1.034 -3.310 1.00 15.00 C ATOM 456 O LYS A 459 7.941 -1.093 -3.999 1.00 15.00 O ATOM 457 CB LYS A 459 7.777 -1.849 -1.103 1.00 15.00 C ATOM 458 CG LYS A 459 7.600 -2.769 0.091 1.00 15.00 C ATOM 459 CD LYS A 459 8.444 -2.319 1.269 1.00 15.00 C ATOM 460 CE LYS A 459 9.926 -2.289 0.929 1.00 15.00 C ATOM 461 NZ LYS A 459 10.744 -1.816 2.075 1.00 15.00 N1+ ATOM 0 H LYS A 459 7.363 -4.005 -2.234 1.00 15.00 H new ATOM 0 HA LYS A 459 5.719 -1.790 -1.726 1.00 15.00 H new ATOM 0 HB2 LYS A 459 8.750 -2.038 -1.557 1.00 15.00 H new ATOM 0 HB3 LYS A 459 7.781 -0.815 -0.758 1.00 15.00 H new ATOM 0 HG2 LYS A 459 6.550 -2.791 0.382 1.00 15.00 H new ATOM 0 HG3 LYS A 459 7.875 -3.786 -0.188 1.00 15.00 H new ATOM 0 HD2 LYS A 459 8.124 -1.326 1.586 1.00 15.00 H new ATOM 0 HD3 LYS A 459 8.279 -2.991 2.111 1.00 15.00 H new ATOM 0 HE2 LYS A 459 10.252 -3.287 0.637 1.00 15.00 H new ATOM 0 HE3 LYS A 459 10.089 -1.636 0.072 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 11.748 -1.809 1.805 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 10.450 -0.854 2.338 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 10.608 -2.453 2.885 1.00 15.00 H new ATOM 475 N PRO A 460 5.967 -0.113 -3.519 1.00 15.00 N ATOM 476 CA PRO A 460 6.056 0.905 -4.563 1.00 15.00 C ATOM 477 C PRO A 460 6.921 2.092 -4.141 1.00 15.00 C ATOM 478 O PRO A 460 7.538 2.078 -3.072 1.00 15.00 O ATOM 479 CB PRO A 460 4.602 1.335 -4.743 1.00 15.00 C ATOM 480 CG PRO A 460 3.989 1.154 -3.398 1.00 15.00 C ATOM 481 CD PRO A 460 4.710 -0.004 -2.755 1.00 15.00 C ATOM 0 HA PRO A 460 6.522 0.528 -5.473 1.00 15.00 H new ATOM 0 HB2 PRO A 460 4.533 2.371 -5.074 1.00 15.00 H new ATOM 0 HB3 PRO A 460 4.098 0.726 -5.494 1.00 15.00 H new ATOM 0 HG2 PRO A 460 4.094 2.058 -2.798 1.00 15.00 H new ATOM 0 HG3 PRO A 460 2.922 0.949 -3.482 1.00 15.00 H new ATOM 0 HD2 PRO A 460 4.901 0.182 -1.698 1.00 15.00 H new ATOM 0 HD3 PRO A 460 4.125 -0.922 -2.817 1.00 15.00 H new