USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=11 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 Single : A 436 THR OG1 : rot 79:sc= 0.893 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -140:sc= -0.895 (180deg=-2.98!) USER MOD Single : A 440 THR OG1 : rot 29:sc= -1.71 USER MOD Single : A 444 LYS NZ :NH3+ -137:sc= 0.756 (180deg=-0.0984) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 447 TYR OH : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= -0.0211 USER MOD Single : A 449 ASN : amide:sc= -4.82! C(o=-4.8!,f=-7.1!) USER MOD Single : A 450 ASN : amide:sc= -0.566 K(o=-0.57,f=-4.1!) USER MOD Single : A 452 THR OG1 : rot -110:sc= -1.56! USER MOD Single : A 455 SER OG : rot 180:sc= -0.0575 USER MOD Single : A 456 THR OG1 : rot -140:sc= -1.75! USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -1.633 5.359 -0.667 1.00 15.00 N ATOM 54 CA TRP A 435 -1.740 3.922 -0.549 1.00 15.00 C ATOM 55 C TRP A 435 -1.851 3.600 0.928 1.00 15.00 C ATOM 56 O TRP A 435 -1.234 4.278 1.749 1.00 15.00 O ATOM 57 CB TRP A 435 -0.498 3.262 -1.175 1.00 15.00 C ATOM 58 CG TRP A 435 -0.142 3.857 -2.511 1.00 15.00 C ATOM 59 CD1 TRP A 435 0.596 4.985 -2.729 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.521 3.375 -3.809 1.00 15.00 C ATOM 61 NE1 TRP A 435 0.667 5.252 -4.071 1.00 15.00 N ATOM 62 CE2 TRP A 435 0.000 4.279 -4.754 1.00 15.00 C ATOM 63 CE3 TRP A 435 -1.254 2.278 -4.269 1.00 15.00 C ATOM 64 CZ2 TRP A 435 -0.193 4.126 -6.122 1.00 15.00 C ATOM 65 CZ3 TRP A 435 -1.444 2.128 -5.631 1.00 15.00 C ATOM 66 CH2 TRP A 435 -0.914 3.049 -6.542 1.00 15.00 C ATOM 0 HA TRP A 435 -2.615 3.540 -1.076 1.00 15.00 H new ATOM 0 HB2 TRP A 435 0.348 3.369 -0.496 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -0.679 2.194 -1.293 1.00 15.00 H new ATOM 0 HD1 TRP A 435 1.057 5.581 -1.955 1.00 15.00 H new ATOM 0 HE1 TRP A 435 1.143 6.050 -4.491 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.665 1.560 -3.574 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.214 4.836 -6.827 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -2.011 1.285 -5.998 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.080 2.903 -7.599 1.00 15.00 H new ATOM 77 N THR A 436 -2.602 2.573 1.285 1.00 15.00 N ATOM 78 CA THR A 436 -2.820 2.283 2.676 1.00 15.00 C ATOM 79 C THR A 436 -1.727 1.357 3.147 1.00 15.00 C ATOM 80 O THR A 436 -1.533 0.279 2.564 1.00 15.00 O ATOM 81 CB THR A 436 -4.199 1.627 2.890 1.00 15.00 C ATOM 82 OG1 THR A 436 -5.223 2.472 2.348 1.00 15.00 O ATOM 83 CG2 THR A 436 -4.472 1.372 4.366 1.00 15.00 C ATOM 0 H THR A 436 -3.063 1.937 0.634 1.00 15.00 H new ATOM 0 HA THR A 436 -2.800 3.211 3.248 1.00 15.00 H new ATOM 0 HB THR A 436 -4.200 0.666 2.376 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.257 2.362 1.375 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.452 0.909 4.480 1.00 15.00 H new ATOM 0 HG22 THR A 436 -3.708 0.707 4.768 1.00 15.00 H new ATOM 0 HG23 THR A 436 -4.452 2.317 4.908 1.00 15.00 H new ATOM 91 N GLU A 437 -1.048 1.777 4.213 1.00 15.00 N ATOM 92 CA GLU A 437 0.142 1.108 4.691 1.00 15.00 C ATOM 93 C GLU A 437 -0.295 0.050 5.665 1.00 15.00 C ATOM 94 O GLU A 437 -0.707 0.336 6.789 1.00 15.00 O ATOM 95 CB GLU A 437 1.103 2.084 5.390 1.00 15.00 C ATOM 96 CG GLU A 437 1.112 3.502 4.820 1.00 15.00 C ATOM 97 CD GLU A 437 0.092 4.415 5.481 1.00 15.00 C ATOM 98 OE1 GLU A 437 -1.120 4.116 5.435 1.00 15.00 O ATOM 99 OE2 GLU A 437 0.502 5.449 6.048 1.00 15.00 O1- ATOM 0 H GLU A 437 -1.315 2.593 4.764 1.00 15.00 H new ATOM 0 HA GLU A 437 0.677 0.677 3.845 1.00 15.00 H new ATOM 0 HB2 GLU A 437 0.840 2.135 6.447 1.00 15.00 H new ATOM 0 HB3 GLU A 437 2.113 1.679 5.332 1.00 15.00 H new ATOM 0 HG2 GLU A 437 2.107 3.930 4.942 1.00 15.00 H new ATOM 0 HG3 GLU A 437 0.912 3.458 3.749 1.00 15.00 H new ATOM 106 N TYR A 438 -0.235 -1.171 5.202 1.00 15.00 N ATOM 107 CA TYR A 438 -0.978 -2.237 5.806 1.00 15.00 C ATOM 108 C TYR A 438 -0.028 -3.390 6.082 1.00 15.00 C ATOM 109 O TYR A 438 0.224 -4.230 5.218 1.00 15.00 O ATOM 110 CB TYR A 438 -2.063 -2.583 4.785 1.00 15.00 C ATOM 111 CG TYR A 438 -3.372 -3.099 5.309 1.00 15.00 C ATOM 112 CD1 TYR A 438 -3.495 -3.840 6.475 1.00 15.00 C ATOM 113 CD2 TYR A 438 -4.513 -2.816 4.582 1.00 15.00 C ATOM 114 CE1 TYR A 438 -4.739 -4.281 6.895 1.00 15.00 C ATOM 115 CE2 TYR A 438 -5.747 -3.238 4.986 1.00 15.00 C ATOM 116 CZ TYR A 438 -5.865 -3.973 6.149 1.00 15.00 C ATOM 117 OH TYR A 438 -7.106 -4.403 6.566 1.00 15.00 O ATOM 0 H TYR A 438 0.329 -1.450 4.399 1.00 15.00 H new ATOM 0 HA TYR A 438 -1.436 -1.983 6.762 1.00 15.00 H new ATOM 0 HB2 TYR A 438 -2.266 -1.689 4.195 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -1.656 -3.330 4.103 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -2.617 -4.074 7.058 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -4.426 -2.245 3.669 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -4.831 -4.863 7.800 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -6.623 -2.999 4.401 1.00 15.00 H new ATOM 0 HH TYR A 438 -7.788 -4.101 5.930 1.00 15.00 H new ATOM 127 N LYS A 439 0.565 -3.373 7.271 1.00 15.00 N ATOM 128 CA LYS A 439 1.645 -4.291 7.595 1.00 15.00 C ATOM 129 C LYS A 439 1.399 -4.958 8.953 1.00 15.00 C ATOM 130 O LYS A 439 1.035 -4.285 9.917 1.00 15.00 O ATOM 131 CB LYS A 439 2.982 -3.538 7.629 1.00 15.00 C ATOM 132 CG LYS A 439 3.367 -2.904 6.299 1.00 15.00 C ATOM 133 CD LYS A 439 4.663 -2.099 6.392 1.00 15.00 C ATOM 134 CE LYS A 439 5.909 -2.980 6.375 1.00 15.00 C ATOM 135 NZ LYS A 439 6.112 -3.722 7.646 1.00 15.00 N1+ ATOM 0 H LYS A 439 0.314 -2.733 8.024 1.00 15.00 H new ATOM 0 HA LYS A 439 1.681 -5.062 6.826 1.00 15.00 H new ATOM 0 HB2 LYS A 439 2.930 -2.759 8.390 1.00 15.00 H new ATOM 0 HB3 LYS A 439 3.769 -4.228 7.933 1.00 15.00 H new ATOM 0 HG2 LYS A 439 3.480 -3.684 5.547 1.00 15.00 H new ATOM 0 HG3 LYS A 439 2.561 -2.252 5.963 1.00 15.00 H new ATOM 0 HD2 LYS A 439 4.709 -1.396 5.560 1.00 15.00 H new ATOM 0 HD3 LYS A 439 4.654 -1.508 7.308 1.00 15.00 H new ATOM 0 HE2 LYS A 439 5.833 -3.692 5.553 1.00 15.00 H new ATOM 0 HE3 LYS A 439 6.783 -2.360 6.179 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 7.124 -3.728 7.887 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 5.578 -3.258 8.408 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 5.777 -4.700 7.534 1.00 15.00 H new ATOM 149 N THR A 440 1.625 -6.267 9.039 1.00 15.00 N ATOM 150 CA THR A 440 1.419 -7.013 10.270 1.00 15.00 C ATOM 151 C THR A 440 2.484 -8.092 10.395 1.00 15.00 C ATOM 152 O THR A 440 2.995 -8.574 9.379 1.00 15.00 O ATOM 153 CB THR A 440 0.018 -7.660 10.332 1.00 15.00 C ATOM 154 OG1 THR A 440 -0.254 -8.358 9.111 1.00 15.00 O ATOM 155 CG2 THR A 440 -1.068 -6.621 10.580 1.00 15.00 C ATOM 0 H THR A 440 1.955 -6.835 8.259 1.00 15.00 H new ATOM 0 HA THR A 440 1.494 -6.309 11.099 1.00 15.00 H new ATOM 0 HB THR A 440 0.013 -8.362 11.166 1.00 15.00 H new ATOM 0 HG1 THR A 440 0.588 -8.670 8.718 1.00 15.00 H new ATOM 0 HG21 THR A 440 -2.040 -7.113 10.617 1.00 15.00 H new ATOM 0 HG22 THR A 440 -0.880 -6.117 11.528 1.00 15.00 H new ATOM 0 HG23 THR A 440 -1.062 -5.889 9.772 1.00 15.00 H new ATOM 163 N ALA A 441 2.843 -8.449 11.629 1.00 15.00 N ATOM 164 CA ALA A 441 3.813 -9.522 11.881 1.00 15.00 C ATOM 165 C ALA A 441 3.324 -10.849 11.293 1.00 15.00 C ATOM 166 O ALA A 441 4.046 -11.846 11.265 1.00 15.00 O ATOM 167 CB ALA A 441 4.061 -9.666 13.374 1.00 15.00 C ATOM 0 H ALA A 441 2.477 -8.011 12.474 1.00 15.00 H new ATOM 0 HA ALA A 441 4.750 -9.258 11.392 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.782 -10.465 13.548 1.00 15.00 H new ATOM 0 HB2 ALA A 441 4.455 -8.730 13.769 1.00 15.00 H new ATOM 0 HB3 ALA A 441 3.124 -9.907 13.877 1.00 15.00 H new ATOM 173 N ASP A 442 2.078 -10.837 10.840 1.00 15.00 N ATOM 174 CA ASP A 442 1.486 -11.921 10.059 1.00 15.00 C ATOM 175 C ASP A 442 2.253 -12.142 8.747 1.00 15.00 C ATOM 176 O ASP A 442 2.102 -13.169 8.084 1.00 15.00 O ATOM 177 CB ASP A 442 0.015 -11.563 9.785 1.00 15.00 C ATOM 178 CG ASP A 442 -0.606 -12.311 8.621 1.00 15.00 C ATOM 179 OD1 ASP A 442 -1.100 -13.438 8.825 1.00 15.00 O1- ATOM 180 OD2 ASP A 442 -0.642 -11.749 7.503 1.00 15.00 O ATOM 0 H ASP A 442 1.437 -10.061 11.006 1.00 15.00 H new ATOM 0 HA ASP A 442 1.544 -12.855 10.619 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -0.569 -11.765 10.683 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -0.056 -10.493 9.592 1.00 15.00 H new ATOM 185 N GLY A 443 3.095 -11.176 8.392 1.00 15.00 N ATOM 186 CA GLY A 443 3.821 -11.238 7.141 1.00 15.00 C ATOM 187 C GLY A 443 3.044 -10.577 6.026 1.00 15.00 C ATOM 188 O GLY A 443 3.116 -10.988 4.868 1.00 15.00 O ATOM 0 H GLY A 443 3.287 -10.347 8.954 1.00 15.00 H new ATOM 0 HA2 GLY A 443 4.788 -10.748 7.254 1.00 15.00 H new ATOM 0 HA3 GLY A 443 4.019 -12.278 6.883 1.00 15.00 H new ATOM 192 N LYS A 444 2.305 -9.539 6.385 1.00 15.00 N ATOM 193 CA LYS A 444 1.438 -8.850 5.447 1.00 15.00 C ATOM 194 C LYS A 444 2.073 -7.539 4.998 1.00 15.00 C ATOM 195 O LYS A 444 2.290 -6.640 5.809 1.00 15.00 O ATOM 196 CB LYS A 444 0.087 -8.568 6.104 1.00 15.00 C ATOM 197 CG LYS A 444 -1.035 -8.285 5.122 1.00 15.00 C ATOM 198 CD LYS A 444 -2.328 -7.911 5.836 1.00 15.00 C ATOM 199 CE LYS A 444 -2.755 -8.978 6.840 1.00 15.00 C ATOM 200 NZ LYS A 444 -2.853 -10.330 6.227 1.00 15.00 N1+ ATOM 0 H LYS A 444 2.290 -9.154 7.329 1.00 15.00 H new ATOM 0 HA LYS A 444 1.293 -9.486 4.574 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -0.191 -9.424 6.719 1.00 15.00 H new ATOM 0 HB3 LYS A 444 0.192 -7.715 6.774 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -0.740 -7.474 4.456 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -1.204 -9.164 4.500 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -2.195 -6.960 6.352 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -3.120 -7.767 5.101 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -2.039 -9.006 7.662 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -3.720 -8.705 7.267 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -3.715 -10.803 6.566 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -2.892 -10.240 5.192 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -2.021 -10.893 6.494 1.00 15.00 H new ATOM 214 N THR A 445 2.392 -7.449 3.715 1.00 15.00 N ATOM 215 CA THR A 445 2.908 -6.219 3.129 1.00 15.00 C ATOM 216 C THR A 445 1.948 -5.723 2.053 1.00 15.00 C ATOM 217 O THR A 445 2.039 -6.124 0.895 1.00 15.00 O ATOM 218 CB THR A 445 4.312 -6.430 2.526 1.00 15.00 C ATOM 219 OG1 THR A 445 5.210 -6.909 3.539 1.00 15.00 O ATOM 220 CG2 THR A 445 4.859 -5.141 1.926 1.00 15.00 C ATOM 0 H THR A 445 2.302 -8.221 3.054 1.00 15.00 H new ATOM 0 HA THR A 445 2.992 -5.473 3.919 1.00 15.00 H new ATOM 0 HB THR A 445 4.228 -7.168 1.728 1.00 15.00 H new ATOM 0 HG1 THR A 445 6.100 -7.043 3.151 1.00 15.00 H new ATOM 0 HG21 THR A 445 5.850 -5.325 1.510 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.192 -4.796 1.136 1.00 15.00 H new ATOM 0 HG23 THR A 445 4.927 -4.379 2.702 1.00 15.00 H new ATOM 228 N LEU A 446 1.013 -4.876 2.453 1.00 15.00 N ATOM 229 CA LEU A 446 -0.069 -4.453 1.578 1.00 15.00 C ATOM 230 C LEU A 446 -0.160 -2.940 1.490 1.00 15.00 C ATOM 231 O LEU A 446 -0.088 -2.241 2.500 1.00 15.00 O ATOM 232 CB LEU A 446 -1.382 -5.054 2.102 1.00 15.00 C ATOM 233 CG LEU A 446 -2.701 -4.456 1.582 1.00 15.00 C ATOM 234 CD1 LEU A 446 -2.762 -4.370 0.066 1.00 15.00 C ATOM 235 CD2 LEU A 446 -3.907 -5.205 2.135 1.00 15.00 C ATOM 0 H LEU A 446 0.982 -4.465 3.386 1.00 15.00 H new ATOM 0 HA LEU A 446 0.126 -4.812 0.567 1.00 15.00 H new ATOM 0 HB2 LEU A 446 -1.381 -6.118 1.867 1.00 15.00 H new ATOM 0 HB3 LEU A 446 -1.380 -4.968 3.189 1.00 15.00 H new ATOM 0 HG LEU A 446 -2.733 -3.431 1.951 1.00 15.00 H new ATOM 0 HD11 LEU A 446 -3.717 -3.940 -0.236 1.00 15.00 H new ATOM 0 HD12 LEU A 446 -1.950 -3.740 -0.296 1.00 15.00 H new ATOM 0 HD13 LEU A 446 -2.663 -5.369 -0.359 1.00 15.00 H new ATOM 0 HD21 LEU A 446 -4.822 -4.757 1.748 1.00 15.00 H new ATOM 0 HD22 LEU A 446 -3.857 -6.250 1.830 1.00 15.00 H new ATOM 0 HD23 LEU A 446 -3.905 -5.144 3.223 1.00 15.00 H new ATOM 247 N TYR A 447 -0.289 -2.444 0.269 1.00 15.00 N ATOM 248 CA TYR A 447 -0.596 -1.046 0.037 1.00 15.00 C ATOM 249 C TYR A 447 -1.841 -0.922 -0.837 1.00 15.00 C ATOM 250 O TYR A 447 -1.769 -0.996 -2.064 1.00 15.00 O ATOM 251 CB TYR A 447 0.596 -0.320 -0.586 1.00 15.00 C ATOM 252 CG TYR A 447 1.819 -0.333 0.303 1.00 15.00 C ATOM 253 CD1 TYR A 447 1.856 0.430 1.458 1.00 15.00 C ATOM 254 CD2 TYR A 447 2.925 -1.118 -0.002 1.00 15.00 C ATOM 255 CE1 TYR A 447 2.959 0.417 2.289 1.00 15.00 C ATOM 256 CE2 TYR A 447 4.035 -1.134 0.824 1.00 15.00 C ATOM 257 CZ TYR A 447 4.048 -0.366 1.969 1.00 15.00 C ATOM 258 OH TYR A 447 5.150 -0.383 2.798 1.00 15.00 O ATOM 0 H TYR A 447 -0.184 -2.997 -0.582 1.00 15.00 H new ATOM 0 HA TYR A 447 -0.801 -0.569 0.995 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.841 -0.786 -1.540 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.317 0.712 -0.798 1.00 15.00 H new ATOM 0 HD1 TYR A 447 1.007 1.046 1.714 1.00 15.00 H new ATOM 0 HD2 TYR A 447 2.918 -1.724 -0.896 1.00 15.00 H new ATOM 0 HE1 TYR A 447 2.969 1.018 3.186 1.00 15.00 H new ATOM 0 HE2 TYR A 447 4.889 -1.746 0.573 1.00 15.00 H new ATOM 0 HH TYR A 447 5.828 -0.987 2.429 1.00 15.00 H new ATOM 268 N TYR A 448 -2.991 -0.817 -0.180 1.00 15.00 N ATOM 269 CA TYR A 448 -4.286 -0.707 -0.876 1.00 15.00 C ATOM 270 C TYR A 448 -4.658 0.755 -1.155 1.00 15.00 C ATOM 271 O TYR A 448 -4.723 1.573 -0.241 1.00 15.00 O ATOM 272 CB TYR A 448 -5.377 -1.391 -0.036 1.00 15.00 C ATOM 273 CG TYR A 448 -6.807 -1.072 -0.443 1.00 15.00 C ATOM 274 CD1 TYR A 448 -7.402 -1.668 -1.555 1.00 15.00 C ATOM 275 CD2 TYR A 448 -7.571 -0.186 0.310 1.00 15.00 C ATOM 276 CE1 TYR A 448 -8.717 -1.382 -1.901 1.00 15.00 C ATOM 277 CE2 TYR A 448 -8.877 0.104 -0.031 1.00 15.00 C ATOM 278 CZ TYR A 448 -9.445 -0.496 -1.133 1.00 15.00 C ATOM 279 OH TYR A 448 -10.750 -0.208 -1.465 1.00 15.00 O ATOM 0 H TYR A 448 -3.062 -0.805 0.837 1.00 15.00 H new ATOM 0 HA TYR A 448 -4.201 -1.207 -1.841 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -5.233 -2.470 -0.093 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -5.241 -1.106 1.007 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -6.832 -2.362 -2.156 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -7.134 0.284 1.178 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -9.166 -1.850 -2.765 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -9.451 0.799 0.564 1.00 15.00 H new ATOM 0 HH TYR A 448 -11.118 0.433 -0.821 1.00 15.00 H new ATOM 289 N ASN A 449 -4.918 1.066 -2.423 1.00 15.00 N ATOM 290 CA ASN A 449 -5.284 2.426 -2.836 1.00 15.00 C ATOM 291 C ASN A 449 -6.430 2.397 -3.845 1.00 15.00 C ATOM 292 O ASN A 449 -6.546 1.468 -4.642 1.00 15.00 O ATOM 293 CB ASN A 449 -4.069 3.154 -3.410 1.00 15.00 C ATOM 294 CG ASN A 449 -4.372 4.549 -3.942 1.00 15.00 C ATOM 295 OD1 ASN A 449 -5.278 5.236 -3.472 1.00 15.00 O ATOM 296 ND2 ASN A 449 -3.589 4.984 -4.913 1.00 15.00 N ATOM 0 H ASN A 449 -4.883 0.393 -3.189 1.00 15.00 H new ATOM 0 HA ASN A 449 -5.626 2.972 -1.957 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.306 3.230 -2.636 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.647 2.554 -4.216 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -3.726 5.918 -5.298 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -2.848 4.385 -5.277 1.00 15.00 H new ATOM 303 N ASN A 450 -7.232 3.453 -3.841 1.00 15.00 N ATOM 304 CA ASN A 450 -8.524 3.463 -4.516 1.00 15.00 C ATOM 305 C ASN A 450 -8.369 3.867 -5.969 1.00 15.00 C ATOM 306 O ASN A 450 -9.358 4.010 -6.685 1.00 15.00 O ATOM 307 CB ASN A 450 -9.505 4.408 -3.803 1.00 15.00 C ATOM 308 CG ASN A 450 -9.006 5.840 -3.692 1.00 15.00 C ATOM 309 OD1 ASN A 450 -8.242 6.325 -4.528 1.00 15.00 O ATOM 310 ND2 ASN A 450 -9.443 6.535 -2.658 1.00 15.00 N ATOM 0 H ASN A 450 -7.005 4.328 -3.369 1.00 15.00 H new ATOM 0 HA ASN A 450 -8.929 2.452 -4.479 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -10.454 4.404 -4.340 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -9.703 4.024 -2.803 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -9.149 7.504 -2.533 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -10.075 6.103 -1.984 1.00 15.00 H new ATOM 317 N ARG A 451 -7.113 4.073 -6.370 1.00 15.00 N ATOM 318 CA ARG A 451 -6.753 4.283 -7.788 1.00 15.00 C ATOM 319 C ARG A 451 -7.640 3.457 -8.715 1.00 15.00 C ATOM 320 O ARG A 451 -8.555 3.965 -9.364 1.00 15.00 O ATOM 321 CB ARG A 451 -5.311 3.886 -8.041 1.00 15.00 C ATOM 322 CG ARG A 451 -4.331 5.025 -7.847 1.00 15.00 C ATOM 323 CD ARG A 451 -3.063 4.804 -8.645 1.00 15.00 C ATOM 324 NE ARG A 451 -2.054 5.834 -8.388 1.00 15.00 N ATOM 325 CZ ARG A 451 -1.196 6.274 -9.307 1.00 15.00 C ATOM 326 NH1 ARG A 451 -1.275 5.831 -10.554 1.00 15.00 N1+ ATOM 327 NH2 ARG A 451 -0.265 7.163 -8.989 1.00 15.00 N ATOM 0 H ARG A 451 -6.317 4.100 -5.733 1.00 15.00 H new ATOM 0 HA ARG A 451 -6.894 5.344 -7.996 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -5.044 3.069 -7.371 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -5.219 3.507 -9.059 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -4.796 5.963 -8.151 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -4.085 5.120 -6.789 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -2.649 3.825 -8.401 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -3.304 4.792 -9.708 1.00 15.00 H new ATOM 0 HE ARG A 451 -2.006 6.237 -7.452 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -1.993 5.153 -10.810 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -0.618 6.168 -11.258 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -0.202 7.516 -8.034 1.00 15.00 H new ATOM 0 HH22 ARG A 451 0.388 7.494 -9.699 1.00 15.00 H new ATOM 341 N THR A 452 -7.338 2.179 -8.754 1.00 15.00 N ATOM 342 CA THR A 452 -8.125 1.186 -9.455 1.00 15.00 C ATOM 343 C THR A 452 -8.599 0.150 -8.445 1.00 15.00 C ATOM 344 O THR A 452 -9.282 -0.816 -8.786 1.00 15.00 O ATOM 345 CB THR A 452 -7.285 0.513 -10.554 1.00 15.00 C ATOM 346 OG1 THR A 452 -6.046 0.055 -9.995 1.00 15.00 O ATOM 347 CG2 THR A 452 -7.002 1.487 -11.688 1.00 15.00 C ATOM 0 H THR A 452 -6.518 1.790 -8.288 1.00 15.00 H new ATOM 0 HA THR A 452 -8.982 1.662 -9.932 1.00 15.00 H new ATOM 0 HB THR A 452 -7.846 -0.332 -10.954 1.00 15.00 H new ATOM 0 HG1 THR A 452 -5.310 0.603 -10.339 1.00 15.00 H new ATOM 0 HG21 THR A 452 -6.407 0.990 -12.454 1.00 15.00 H new ATOM 0 HG22 THR A 452 -7.944 1.824 -12.122 1.00 15.00 H new ATOM 0 HG23 THR A 452 -6.453 2.346 -11.302 1.00 15.00 H new ATOM 355 N LEU A 453 -8.204 0.398 -7.191 1.00 15.00 N ATOM 356 CA LEU A 453 -8.178 -0.596 -6.122 1.00 15.00 C ATOM 357 C LEU A 453 -6.958 -1.460 -6.322 1.00 15.00 C ATOM 358 O LEU A 453 -6.995 -2.685 -6.199 1.00 15.00 O ATOM 359 CB LEU A 453 -9.449 -1.447 -6.018 1.00 15.00 C ATOM 360 CG LEU A 453 -10.699 -0.714 -5.519 1.00 15.00 C ATOM 361 CD1 LEU A 453 -11.601 -1.681 -4.777 1.00 15.00 C ATOM 362 CD2 LEU A 453 -10.333 0.465 -4.629 1.00 15.00 C ATOM 0 H LEU A 453 -7.887 1.319 -6.888 1.00 15.00 H new ATOM 0 HA LEU A 453 -8.133 -0.063 -5.172 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -9.664 -1.867 -7.000 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -9.250 -2.285 -5.349 1.00 15.00 H new ATOM 0 HG LEU A 453 -11.232 -0.320 -6.384 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -12.488 -1.154 -4.425 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -11.900 -2.487 -5.447 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -11.064 -2.098 -3.925 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -11.242 0.963 -4.292 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -9.773 0.108 -3.764 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -9.721 1.170 -5.192 1.00 15.00 H new ATOM 374 N GLU A 454 -5.861 -0.775 -6.589 1.00 15.00 N ATOM 375 CA GLU A 454 -4.599 -1.409 -6.874 1.00 15.00 C ATOM 376 C GLU A 454 -3.851 -1.609 -5.574 1.00 15.00 C ATOM 377 O GLU A 454 -3.451 -0.650 -4.912 1.00 15.00 O ATOM 378 CB GLU A 454 -3.781 -0.542 -7.837 1.00 15.00 C ATOM 379 CG GLU A 454 -2.441 -1.138 -8.225 1.00 15.00 C ATOM 380 CD GLU A 454 -1.661 -0.234 -9.153 1.00 15.00 C ATOM 381 OE1 GLU A 454 -0.990 0.693 -8.661 1.00 15.00 O1- ATOM 382 OE2 GLU A 454 -1.711 -0.446 -10.383 1.00 15.00 O ATOM 0 H GLU A 454 -5.827 0.244 -6.613 1.00 15.00 H new ATOM 0 HA GLU A 454 -4.767 -2.376 -7.348 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -4.366 -0.372 -8.741 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -3.613 0.432 -7.378 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -1.855 -1.326 -7.326 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.600 -2.102 -8.708 1.00 15.00 H new ATOM 389 N SER A 455 -3.726 -2.858 -5.190 1.00 15.00 N ATOM 390 CA SER A 455 -3.043 -3.215 -3.975 1.00 15.00 C ATOM 391 C SER A 455 -1.647 -3.723 -4.298 1.00 15.00 C ATOM 392 O SER A 455 -1.486 -4.761 -4.944 1.00 15.00 O ATOM 393 CB SER A 455 -3.851 -4.272 -3.230 1.00 15.00 C ATOM 394 OG SER A 455 -5.109 -3.756 -2.825 1.00 15.00 O ATOM 0 H SER A 455 -4.096 -3.652 -5.713 1.00 15.00 H new ATOM 0 HA SER A 455 -2.946 -2.338 -3.335 1.00 15.00 H new ATOM 0 HB2 SER A 455 -3.999 -5.141 -3.871 1.00 15.00 H new ATOM 0 HB3 SER A 455 -3.295 -4.612 -2.356 1.00 15.00 H new ATOM 0 HG SER A 455 -5.611 -4.452 -2.351 1.00 15.00 H new ATOM 400 N THR A 456 -0.644 -2.974 -3.878 1.00 15.00 N ATOM 401 CA THR A 456 0.732 -3.338 -4.136 1.00 15.00 C ATOM 402 C THR A 456 1.291 -4.186 -3.001 1.00 15.00 C ATOM 403 O THR A 456 1.404 -3.728 -1.865 1.00 15.00 O ATOM 404 CB THR A 456 1.607 -2.088 -4.347 1.00 15.00 C ATOM 405 OG1 THR A 456 1.061 -0.974 -3.625 1.00 15.00 O ATOM 406 CG2 THR A 456 1.710 -1.746 -5.825 1.00 15.00 C ATOM 0 H THR A 456 -0.760 -2.106 -3.355 1.00 15.00 H new ATOM 0 HA THR A 456 0.751 -3.928 -5.052 1.00 15.00 H new ATOM 0 HB THR A 456 2.607 -2.303 -3.970 1.00 15.00 H new ATOM 0 HG1 THR A 456 1.140 -0.162 -4.168 1.00 15.00 H new ATOM 0 HG21 THR A 456 2.332 -0.860 -5.951 1.00 15.00 H new ATOM 0 HG22 THR A 456 2.157 -2.583 -6.362 1.00 15.00 H new ATOM 0 HG23 THR A 456 0.715 -1.550 -6.223 1.00 15.00 H new ATOM 414 N TRP A 457 1.596 -5.439 -3.312 1.00 15.00 N ATOM 415 CA TRP A 457 2.171 -6.356 -2.338 1.00 15.00 C ATOM 416 C TRP A 457 3.667 -6.469 -2.570 1.00 15.00 C ATOM 417 O TRP A 457 4.396 -7.105 -1.808 1.00 15.00 O ATOM 418 CB TRP A 457 1.443 -7.704 -2.401 1.00 15.00 C ATOM 419 CG TRP A 457 0.002 -7.523 -2.033 1.00 15.00 C ATOM 420 CD1 TRP A 457 -0.993 -7.061 -2.843 1.00 15.00 C ATOM 421 CD2 TRP A 457 -0.596 -7.739 -0.750 1.00 15.00 C ATOM 422 NE1 TRP A 457 -2.160 -6.942 -2.135 1.00 15.00 N ATOM 423 CE2 TRP A 457 -1.943 -7.354 -0.852 1.00 15.00 C ATOM 424 CE3 TRP A 457 -0.131 -8.212 0.479 1.00 15.00 C ATOM 425 CZ2 TRP A 457 -2.818 -7.409 0.225 1.00 15.00 C ATOM 426 CZ3 TRP A 457 -1.014 -8.277 1.541 1.00 15.00 C ATOM 427 CH2 TRP A 457 -2.335 -7.866 1.411 1.00 15.00 C ATOM 0 H TRP A 457 1.454 -5.845 -4.237 1.00 15.00 H new ATOM 0 HA TRP A 457 2.035 -5.976 -1.325 1.00 15.00 H new ATOM 0 HB2 TRP A 457 1.521 -8.123 -3.404 1.00 15.00 H new ATOM 0 HB3 TRP A 457 1.915 -8.414 -1.721 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -0.878 -6.823 -3.890 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -3.047 -6.601 -2.506 1.00 15.00 H new ATOM 0 HE3 TRP A 457 0.897 -8.521 0.597 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.848 -7.099 0.124 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -0.670 -8.655 2.492 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -2.990 -7.910 2.268 1.00 15.00 H new ATOM 438 N GLU A 458 4.098 -5.835 -3.650 1.00 15.00 N ATOM 439 CA GLU A 458 5.494 -5.515 -3.867 1.00 15.00 C ATOM 440 C GLU A 458 5.659 -4.022 -3.633 1.00 15.00 C ATOM 441 O GLU A 458 4.948 -3.219 -4.241 1.00 15.00 O ATOM 442 CB GLU A 458 5.921 -5.892 -5.287 1.00 15.00 C ATOM 443 CG GLU A 458 6.006 -7.391 -5.515 1.00 15.00 C ATOM 444 CD GLU A 458 7.083 -8.045 -4.676 1.00 15.00 C ATOM 445 OE1 GLU A 458 8.273 -7.718 -4.864 1.00 15.00 O1- ATOM 446 OE2 GLU A 458 6.747 -8.881 -3.815 1.00 15.00 O ATOM 0 H GLU A 458 3.482 -5.528 -4.403 1.00 15.00 H new ATOM 0 HA GLU A 458 6.126 -6.080 -3.182 1.00 15.00 H new ATOM 0 HB2 GLU A 458 5.213 -5.464 -5.997 1.00 15.00 H new ATOM 0 HB3 GLU A 458 6.893 -5.445 -5.497 1.00 15.00 H new ATOM 0 HG2 GLU A 458 5.043 -7.846 -5.283 1.00 15.00 H new ATOM 0 HG3 GLU A 458 6.204 -7.584 -6.569 1.00 15.00 H new ATOM 453 N LYS A 459 6.579 -3.656 -2.754 1.00 15.00 N ATOM 454 CA LYS A 459 6.685 -2.278 -2.280 1.00 15.00 C ATOM 455 C LYS A 459 6.984 -1.305 -3.420 1.00 15.00 C ATOM 456 O LYS A 459 8.017 -1.405 -4.087 1.00 15.00 O ATOM 457 CB LYS A 459 7.758 -2.171 -1.196 1.00 15.00 C ATOM 458 CG LYS A 459 7.542 -3.136 -0.039 1.00 15.00 C ATOM 459 CD LYS A 459 8.388 -2.771 1.167 1.00 15.00 C ATOM 460 CE LYS A 459 9.873 -2.824 0.852 1.00 15.00 C ATOM 461 NZ LYS A 459 10.695 -2.488 2.040 1.00 15.00 N1+ ATOM 0 H LYS A 459 7.266 -4.293 -2.351 1.00 15.00 H new ATOM 0 HA LYS A 459 5.719 -2.001 -1.857 1.00 15.00 H new ATOM 0 HB2 LYS A 459 8.735 -2.361 -1.641 1.00 15.00 H new ATOM 0 HB3 LYS A 459 7.776 -1.151 -0.811 1.00 15.00 H new ATOM 0 HG2 LYS A 459 6.489 -3.136 0.243 1.00 15.00 H new ATOM 0 HG3 LYS A 459 7.786 -4.149 -0.360 1.00 15.00 H new ATOM 0 HD2 LYS A 459 8.124 -1.769 1.506 1.00 15.00 H new ATOM 0 HD3 LYS A 459 8.166 -3.454 1.987 1.00 15.00 H new ATOM 0 HE2 LYS A 459 10.135 -3.821 0.498 1.00 15.00 H new ATOM 0 HE3 LYS A 459 10.099 -2.129 0.044 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 11.703 -2.534 1.789 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 10.462 -1.527 2.363 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 10.497 -3.167 2.803 1.00 15.00 H new ATOM 475 N PRO A 460 6.069 -0.352 -3.653 1.00 15.00 N ATOM 476 CA PRO A 460 6.224 0.666 -4.690 1.00 15.00 C ATOM 477 C PRO A 460 7.146 1.798 -4.240 1.00 15.00 C ATOM 478 O PRO A 460 7.840 1.682 -3.227 1.00 15.00 O ATOM 479 CB PRO A 460 4.793 1.176 -4.885 1.00 15.00 C ATOM 480 CG PRO A 460 4.148 1.003 -3.554 1.00 15.00 C ATOM 481 CD PRO A 460 4.800 -0.198 -2.917 1.00 15.00 C ATOM 0 HA PRO A 460 6.678 0.274 -5.600 1.00 15.00 H new ATOM 0 HB2 PRO A 460 4.783 2.220 -5.197 1.00 15.00 H new ATOM 0 HB3 PRO A 460 4.271 0.608 -5.655 1.00 15.00 H new ATOM 0 HG2 PRO A 460 4.285 1.892 -2.938 1.00 15.00 H new ATOM 0 HG3 PRO A 460 3.074 0.851 -3.660 1.00 15.00 H new ATOM 0 HD2 PRO A 460 4.973 -0.040 -1.853 1.00 15.00 H new ATOM 0 HD3 PRO A 460 4.175 -1.086 -3.009 1.00 15.00 H new