USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 261 hydrogens (5 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 337 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 338 SER OG : rot 61:sc= 1 USER MOD Single : A 339 TYR OH : rot 150:sc= -4.6! USER MOD Single : A 340 MET CE :methyl 161:sc= -6.09! (180deg=-6.91) USER MOD Single : A 342 TYR OH : rot 180:sc= 0 USER MOD Single : A 344 SER OG : rot 133:sc= 1.27 USER MOD Single : A 349 HIS : no HD1:sc= -3.83 K(o=-3.8,f=-2) USER MOD Single : A 351 SER OG : rot 42:sc= 0.97 USER MOD Single : A 354 MET CE :methyl 160:sc= -1.1 (180deg=-2.52!) USER MOD Single : A 359 SER OG : rot 180:sc= -0.0315 USER MOD Single : A 363 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 366 LYS NZ :NH3+ -161:sc= -0.014 (180deg=-0.0691) USER MOD Single : A 367 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 336 37.259 9.398 -7.734 1.00 0.00 C HETATM 2 O ACE A 336 38.351 9.046 -7.289 1.00 0.00 O HETATM 3 CH3 ACE A 336 37.059 9.615 -9.231 1.00 0.00 C HETATM 0 H1 ACE A 336 36.283 8.942 -9.596 1.00 0.00 H new HETATM 0 H2 ACE A 336 36.758 10.647 -9.412 1.00 0.00 H new HETATM 0 H3 ACE A 336 37.992 9.412 -9.756 1.00 0.00 H new ATOM 7 N LYS A 337 36.199 9.616 -6.964 1.00 0.00 N ATOM 8 CA LYS A 337 36.276 9.446 -5.514 1.00 0.00 C ATOM 9 C LYS A 337 34.895 9.329 -4.870 1.00 0.00 C ATOM 10 O LYS A 337 34.792 9.214 -3.648 1.00 0.00 O ATOM 11 CB LYS A 337 37.018 10.635 -4.885 1.00 0.00 C ATOM 12 CG LYS A 337 36.676 11.958 -5.612 1.00 0.00 C ATOM 13 CD LYS A 337 35.222 12.384 -5.389 1.00 0.00 C ATOM 14 CE LYS A 337 34.913 12.497 -3.894 1.00 0.00 C ATOM 15 NZ LYS A 337 33.849 13.521 -3.685 1.00 0.00 N ATOM 0 H LYS A 337 35.286 9.907 -7.312 1.00 0.00 H new ATOM 0 HA LYS A 337 36.816 8.517 -5.330 1.00 0.00 H new ATOM 0 HB2 LYS A 337 36.751 10.717 -3.831 1.00 0.00 H new ATOM 0 HB3 LYS A 337 38.093 10.460 -4.929 1.00 0.00 H new ATOM 0 HG2 LYS A 337 37.341 12.746 -5.260 1.00 0.00 H new ATOM 0 HG3 LYS A 337 36.858 11.841 -6.680 1.00 0.00 H new ATOM 0 HD2 LYS A 337 35.040 13.342 -5.876 1.00 0.00 H new ATOM 0 HD3 LYS A 337 34.551 11.659 -5.850 1.00 0.00 H new ATOM 0 HE2 LYS A 337 34.587 11.533 -3.505 1.00 0.00 H new ATOM 0 HE3 LYS A 337 35.813 12.774 -3.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 337 33.637 13.600 -2.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 337 34.177 14.441 -4.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 337 32.989 13.238 -4.197 1.00 0.00 H new ATOM 29 N SER A 338 33.839 9.388 -5.681 1.00 0.00 N ATOM 30 CA SER A 338 32.485 9.321 -5.160 1.00 0.00 C ATOM 31 C SER A 338 31.791 8.022 -5.573 1.00 0.00 C ATOM 32 O SER A 338 30.944 8.011 -6.465 1.00 0.00 O ATOM 33 CB SER A 338 31.699 10.532 -5.667 1.00 0.00 C ATOM 34 OG SER A 338 31.192 10.266 -6.967 1.00 0.00 O ATOM 0 H SER A 338 33.900 9.482 -6.695 1.00 0.00 H new ATOM 0 HA SER A 338 32.525 9.334 -4.071 1.00 0.00 H new ATOM 0 HB2 SER A 338 30.878 10.756 -4.985 1.00 0.00 H new ATOM 0 HB3 SER A 338 32.343 11.411 -5.691 1.00 0.00 H new ATOM 0 HG SER A 338 30.593 9.491 -6.932 1.00 0.00 H new ATOM 40 N TYR A 339 32.149 6.927 -4.909 1.00 0.00 N ATOM 41 CA TYR A 339 31.546 5.635 -5.211 1.00 0.00 C ATOM 42 C TYR A 339 32.108 4.535 -4.301 1.00 0.00 C ATOM 43 O TYR A 339 31.836 4.512 -3.101 1.00 0.00 O ATOM 44 CB TYR A 339 31.763 5.281 -6.691 1.00 0.00 C ATOM 45 CG TYR A 339 33.123 5.753 -7.188 1.00 0.00 C ATOM 46 CD1 TYR A 339 34.216 5.874 -6.321 1.00 0.00 C ATOM 47 CD2 TYR A 339 33.272 6.057 -8.546 1.00 0.00 C ATOM 48 CE1 TYR A 339 35.456 6.299 -6.812 1.00 0.00 C ATOM 49 CE2 TYR A 339 34.512 6.482 -9.038 1.00 0.00 C ATOM 50 CZ TYR A 339 35.604 6.603 -8.170 1.00 0.00 C ATOM 51 OH TYR A 339 36.827 7.013 -8.658 1.00 0.00 O ATOM 0 H TYR A 339 32.847 6.909 -4.165 1.00 0.00 H new ATOM 0 HA TYR A 339 30.475 5.706 -5.022 1.00 0.00 H new ATOM 0 HB2 TYR A 339 31.681 4.202 -6.823 1.00 0.00 H new ATOM 0 HB3 TYR A 339 30.977 5.736 -7.293 1.00 0.00 H new ATOM 0 HD1 TYR A 339 34.102 5.639 -5.273 1.00 0.00 H new ATOM 0 HD2 TYR A 339 32.429 5.964 -9.215 1.00 0.00 H new ATOM 0 HE1 TYR A 339 36.299 6.392 -6.143 1.00 0.00 H new ATOM 0 HE2 TYR A 339 34.626 6.716 -10.086 1.00 0.00 H new ATOM 0 HH TYR A 339 36.917 6.733 -9.593 1.00 0.00 H new ATOM 61 N MET A 340 32.900 3.634 -4.881 1.00 0.00 N ATOM 62 CA MET A 340 33.503 2.540 -4.126 1.00 0.00 C ATOM 63 C MET A 340 34.414 3.071 -3.026 1.00 0.00 C ATOM 64 O MET A 340 34.978 2.303 -2.248 1.00 0.00 O ATOM 65 CB MET A 340 34.319 1.657 -5.071 1.00 0.00 C ATOM 66 CG MET A 340 35.452 2.483 -5.687 1.00 0.00 C ATOM 67 SD MET A 340 35.755 1.922 -7.381 1.00 0.00 S ATOM 68 CE MET A 340 35.893 3.558 -8.142 1.00 0.00 C ATOM 0 H MET A 340 33.138 3.642 -5.873 1.00 0.00 H new ATOM 0 HA MET A 340 32.703 1.960 -3.666 1.00 0.00 H new ATOM 0 HB2 MET A 340 34.729 0.805 -4.528 1.00 0.00 H new ATOM 0 HB3 MET A 340 33.678 1.256 -5.856 1.00 0.00 H new ATOM 0 HG2 MET A 340 35.188 3.541 -5.684 1.00 0.00 H new ATOM 0 HG3 MET A 340 36.358 2.379 -5.090 1.00 0.00 H new ATOM 0 HE1 MET A 340 36.405 3.471 -9.101 1.00 0.00 H new ATOM 0 HE2 MET A 340 34.897 3.972 -8.298 1.00 0.00 H new ATOM 0 HE3 MET A 340 36.461 4.218 -7.486 1.00 0.00 H new ATOM 78 N ALA A 341 34.563 4.386 -2.978 1.00 0.00 N ATOM 79 CA ALA A 341 35.420 5.012 -1.981 1.00 0.00 C ATOM 80 C ALA A 341 34.615 5.479 -0.774 1.00 0.00 C ATOM 81 O ALA A 341 35.128 5.530 0.344 1.00 0.00 O ATOM 82 CB ALA A 341 36.130 6.212 -2.603 1.00 0.00 C ATOM 0 H ALA A 341 34.104 5.038 -3.614 1.00 0.00 H new ATOM 0 HA ALA A 341 36.147 4.273 -1.646 1.00 0.00 H new ATOM 0 HB1 ALA A 341 36.772 6.682 -1.858 1.00 0.00 H new ATOM 0 HB2 ALA A 341 36.736 5.880 -3.446 1.00 0.00 H new ATOM 0 HB3 ALA A 341 35.390 6.933 -2.950 1.00 0.00 H new ATOM 88 N TYR A 342 33.361 5.844 -1.009 1.00 0.00 N ATOM 89 CA TYR A 342 32.511 6.335 0.066 1.00 0.00 C ATOM 90 C TYR A 342 31.633 5.225 0.647 1.00 0.00 C ATOM 91 O TYR A 342 31.526 5.092 1.866 1.00 0.00 O ATOM 92 CB TYR A 342 31.636 7.473 -0.461 1.00 0.00 C ATOM 93 CG TYR A 342 30.290 6.927 -0.856 1.00 0.00 C ATOM 94 CD1 TYR A 342 29.273 6.797 0.097 1.00 0.00 C ATOM 95 CD2 TYR A 342 30.060 6.543 -2.182 1.00 0.00 C ATOM 96 CE1 TYR A 342 28.026 6.284 -0.276 1.00 0.00 C ATOM 97 CE2 TYR A 342 28.812 6.029 -2.556 1.00 0.00 C ATOM 98 CZ TYR A 342 27.795 5.899 -1.602 1.00 0.00 C ATOM 99 OH TYR A 342 26.565 5.393 -1.970 1.00 0.00 O ATOM 0 H TYR A 342 32.914 5.810 -1.925 1.00 0.00 H new ATOM 0 HA TYR A 342 33.153 6.699 0.869 1.00 0.00 H new ATOM 0 HB2 TYR A 342 31.519 8.241 0.304 1.00 0.00 H new ATOM 0 HB3 TYR A 342 32.114 7.947 -1.318 1.00 0.00 H new ATOM 0 HD1 TYR A 342 29.451 7.093 1.120 1.00 0.00 H new ATOM 0 HD2 TYR A 342 30.845 6.643 -2.917 1.00 0.00 H new ATOM 0 HE1 TYR A 342 27.241 6.185 0.459 1.00 0.00 H new ATOM 0 HE2 TYR A 342 28.634 5.733 -3.579 1.00 0.00 H new ATOM 0 HH TYR A 342 26.573 5.177 -2.926 1.00 0.00 H new ATOM 109 N LEU A 343 31.000 4.437 -0.220 1.00 0.00 N ATOM 110 CA LEU A 343 30.135 3.361 0.254 1.00 0.00 C ATOM 111 C LEU A 343 30.934 2.360 1.081 1.00 0.00 C ATOM 112 O LEU A 343 30.366 1.574 1.840 1.00 0.00 O ATOM 113 CB LEU A 343 29.448 2.658 -0.929 1.00 0.00 C ATOM 114 CG LEU A 343 30.421 1.701 -1.632 1.00 0.00 C ATOM 115 CD1 LEU A 343 30.229 0.268 -1.115 1.00 0.00 C ATOM 116 CD2 LEU A 343 30.141 1.723 -3.136 1.00 0.00 C ATOM 0 H LEU A 343 31.068 4.521 -1.234 1.00 0.00 H new ATOM 0 HA LEU A 343 29.363 3.795 0.889 1.00 0.00 H new ATOM 0 HB2 LEU A 343 28.579 2.104 -0.574 1.00 0.00 H new ATOM 0 HB3 LEU A 343 29.085 3.401 -1.639 1.00 0.00 H new ATOM 0 HG LEU A 343 31.443 2.022 -1.428 1.00 0.00 H new ATOM 0 HD11 LEU A 343 30.926 -0.399 -1.623 1.00 0.00 H new ATOM 0 HD12 LEU A 343 30.417 0.240 -0.042 1.00 0.00 H new ATOM 0 HD13 LEU A 343 29.207 -0.056 -1.313 1.00 0.00 H new ATOM 0 HD21 LEU A 343 30.828 1.046 -3.644 1.00 0.00 H new ATOM 0 HD22 LEU A 343 29.115 1.404 -3.320 1.00 0.00 H new ATOM 0 HD23 LEU A 343 30.281 2.735 -3.517 1.00 0.00 H new ATOM 128 N SER A 344 32.253 2.403 0.941 1.00 0.00 N ATOM 129 CA SER A 344 33.122 1.504 1.690 1.00 0.00 C ATOM 130 C SER A 344 33.478 2.121 3.038 1.00 0.00 C ATOM 131 O SER A 344 34.218 1.532 3.827 1.00 0.00 O ATOM 132 CB SER A 344 34.400 1.229 0.899 1.00 0.00 C ATOM 133 OG SER A 344 34.061 0.660 -0.358 1.00 0.00 O ATOM 0 H SER A 344 32.742 3.047 0.319 1.00 0.00 H new ATOM 0 HA SER A 344 32.593 0.565 1.855 1.00 0.00 H new ATOM 0 HB2 SER A 344 34.958 2.154 0.754 1.00 0.00 H new ATOM 0 HB3 SER A 344 35.047 0.551 1.455 1.00 0.00 H new ATOM 0 HG SER A 344 34.553 1.121 -1.069 1.00 0.00 H new ATOM 139 N ALA A 345 32.944 3.314 3.289 1.00 0.00 N ATOM 140 CA ALA A 345 33.204 4.021 4.539 1.00 0.00 C ATOM 141 C ALA A 345 31.899 4.305 5.277 1.00 0.00 C ATOM 142 O ALA A 345 31.807 5.259 6.049 1.00 0.00 O ATOM 143 CB ALA A 345 33.917 5.343 4.246 1.00 0.00 C ATOM 0 H ALA A 345 32.329 3.810 2.644 1.00 0.00 H new ATOM 0 HA ALA A 345 33.835 3.392 5.167 1.00 0.00 H new ATOM 0 HB1 ALA A 345 34.109 5.868 5.182 1.00 0.00 H new ATOM 0 HB2 ALA A 345 34.862 5.143 3.741 1.00 0.00 H new ATOM 0 HB3 ALA A 345 33.288 5.962 3.606 1.00 0.00 H new ATOM 149 N GLU A 346 30.891 3.474 5.031 1.00 0.00 N ATOM 150 CA GLU A 346 29.596 3.650 5.679 1.00 0.00 C ATOM 151 C GLU A 346 28.837 2.331 5.733 1.00 0.00 C ATOM 152 O GLU A 346 27.655 2.272 5.393 1.00 0.00 O ATOM 153 CB GLU A 346 28.767 4.679 4.913 1.00 0.00 C ATOM 154 CG GLU A 346 28.785 4.334 3.423 1.00 0.00 C ATOM 155 CD GLU A 346 27.364 4.333 2.870 1.00 0.00 C ATOM 156 OE1 GLU A 346 26.824 5.409 2.674 1.00 0.00 O ATOM 157 OE2 GLU A 346 26.836 3.255 2.650 1.00 0.00 O ATOM 0 H GLU A 346 30.944 2.679 4.394 1.00 0.00 H new ATOM 0 HA GLU A 346 29.768 4.000 6.697 1.00 0.00 H new ATOM 0 HB2 GLU A 346 27.742 4.686 5.284 1.00 0.00 H new ATOM 0 HB3 GLU A 346 29.171 5.679 5.071 1.00 0.00 H new ATOM 0 HG2 GLU A 346 29.394 5.058 2.881 1.00 0.00 H new ATOM 0 HG3 GLU A 346 29.243 3.356 3.273 1.00 0.00 H new ATOM 164 N LEU A 347 29.524 1.277 6.161 1.00 0.00 N ATOM 165 CA LEU A 347 28.911 -0.042 6.258 1.00 0.00 C ATOM 166 C LEU A 347 29.066 -0.597 7.669 1.00 0.00 C ATOM 167 O LEU A 347 28.629 -1.709 7.964 1.00 0.00 O ATOM 168 CB LEU A 347 29.562 -0.993 5.252 1.00 0.00 C ATOM 169 CG LEU A 347 31.058 -1.108 5.552 1.00 0.00 C ATOM 170 CD1 LEU A 347 31.378 -2.526 6.027 1.00 0.00 C ATOM 171 CD2 LEU A 347 31.853 -0.806 4.280 1.00 0.00 C ATOM 0 H LEU A 347 30.503 1.311 6.445 1.00 0.00 H new ATOM 0 HA LEU A 347 27.849 0.049 6.032 1.00 0.00 H new ATOM 0 HB2 LEU A 347 29.093 -1.975 5.308 1.00 0.00 H new ATOM 0 HB3 LEU A 347 29.411 -0.625 4.237 1.00 0.00 H new ATOM 0 HG LEU A 347 31.329 -0.396 6.332 1.00 0.00 H new ATOM 0 HD11 LEU A 347 32.444 -2.606 6.240 1.00 0.00 H new ATOM 0 HD12 LEU A 347 30.810 -2.744 6.931 1.00 0.00 H new ATOM 0 HD13 LEU A 347 31.109 -3.240 5.249 1.00 0.00 H new ATOM 0 HD21 LEU A 347 32.920 -0.887 4.490 1.00 0.00 H new ATOM 0 HD22 LEU A 347 31.581 -1.520 3.503 1.00 0.00 H new ATOM 0 HD23 LEU A 347 31.626 0.204 3.940 1.00 0.00 H new ATOM 183 N PHE A 348 29.689 0.191 8.537 1.00 0.00 N ATOM 184 CA PHE A 348 29.898 -0.219 9.919 1.00 0.00 C ATOM 185 C PHE A 348 29.616 0.946 10.862 1.00 0.00 C ATOM 186 O PHE A 348 29.582 0.781 12.081 1.00 0.00 O ATOM 187 CB PHE A 348 31.340 -0.697 10.109 1.00 0.00 C ATOM 188 CG PHE A 348 32.211 -0.114 9.021 1.00 0.00 C ATOM 189 CD1 PHE A 348 32.210 1.267 8.793 1.00 0.00 C ATOM 190 CD2 PHE A 348 33.016 -0.952 8.239 1.00 0.00 C ATOM 191 CE1 PHE A 348 33.013 1.810 7.782 1.00 0.00 C ATOM 192 CE2 PHE A 348 33.819 -0.409 7.229 1.00 0.00 C ATOM 193 CZ PHE A 348 33.818 0.973 7.002 1.00 0.00 C ATOM 0 H PHE A 348 30.057 1.115 8.309 1.00 0.00 H new ATOM 0 HA PHE A 348 29.214 -1.036 10.149 1.00 0.00 H new ATOM 0 HB2 PHE A 348 31.710 -0.392 11.088 1.00 0.00 H new ATOM 0 HB3 PHE A 348 31.381 -1.786 10.078 1.00 0.00 H new ATOM 0 HD1 PHE A 348 31.590 1.914 9.396 1.00 0.00 H new ATOM 0 HD2 PHE A 348 33.017 -2.018 8.415 1.00 0.00 H new ATOM 0 HE1 PHE A 348 33.011 2.875 7.605 1.00 0.00 H new ATOM 0 HE2 PHE A 348 34.439 -1.055 6.625 1.00 0.00 H new ATOM 0 HZ PHE A 348 34.439 1.393 6.224 1.00 0.00 H new ATOM 203 N HIS A 349 29.421 2.128 10.284 1.00 0.00 N ATOM 204 CA HIS A 349 29.153 3.322 11.072 1.00 0.00 C ATOM 205 C HIS A 349 27.902 3.140 11.924 1.00 0.00 C ATOM 206 O HIS A 349 27.626 3.946 12.812 1.00 0.00 O ATOM 207 CB HIS A 349 28.986 4.534 10.150 1.00 0.00 C ATOM 208 CG HIS A 349 27.817 4.327 9.222 1.00 0.00 C ATOM 209 ND1 HIS A 349 26.849 5.301 9.032 1.00 0.00 N ATOM 210 CD2 HIS A 349 27.455 3.277 8.415 1.00 0.00 C ATOM 211 CE1 HIS A 349 25.960 4.823 8.143 1.00 0.00 C ATOM 212 NE2 HIS A 349 26.283 3.592 7.734 1.00 0.00 N ATOM 0 H HIS A 349 29.444 2.282 9.276 1.00 0.00 H new ATOM 0 HA HIS A 349 30.000 3.491 11.736 1.00 0.00 H new ATOM 0 HB2 HIS A 349 28.832 5.434 10.745 1.00 0.00 H new ATOM 0 HB3 HIS A 349 29.896 4.687 9.571 1.00 0.00 H new ATOM 0 HD2 HIS A 349 27.997 2.348 8.323 1.00 0.00 H new ATOM 0 HE1 HIS A 349 25.092 5.367 7.802 1.00 0.00 H new ATOM 0 HE2 HIS A 349 25.779 3.009 7.066 1.00 0.00 H new ATOM 220 N LEU A 350 27.152 2.073 11.650 1.00 0.00 N ATOM 221 CA LEU A 350 25.932 1.789 12.400 1.00 0.00 C ATOM 222 C LEU A 350 25.967 0.370 12.958 1.00 0.00 C ATOM 223 O LEU A 350 24.965 -0.343 12.928 1.00 0.00 O ATOM 224 CB LEU A 350 24.712 1.948 11.491 1.00 0.00 C ATOM 225 CG LEU A 350 24.685 3.362 10.907 1.00 0.00 C ATOM 226 CD1 LEU A 350 23.523 3.481 9.921 1.00 0.00 C ATOM 227 CD2 LEU A 350 24.508 4.390 12.031 1.00 0.00 C ATOM 0 H LEU A 350 27.367 1.395 10.918 1.00 0.00 H new ATOM 0 HA LEU A 350 25.864 2.494 13.228 1.00 0.00 H new ATOM 0 HB2 LEU A 350 24.747 1.213 10.687 1.00 0.00 H new ATOM 0 HB3 LEU A 350 23.799 1.760 12.056 1.00 0.00 H new ATOM 0 HG LEU A 350 25.626 3.555 10.392 1.00 0.00 H new ATOM 0 HD11 LEU A 350 23.502 4.488 9.504 1.00 0.00 H new ATOM 0 HD12 LEU A 350 23.653 2.757 9.116 1.00 0.00 H new ATOM 0 HD13 LEU A 350 22.585 3.283 10.439 1.00 0.00 H new ATOM 0 HD21 LEU A 350 24.490 5.394 11.606 1.00 0.00 H new ATOM 0 HD22 LEU A 350 23.570 4.200 12.554 1.00 0.00 H new ATOM 0 HD23 LEU A 350 25.338 4.308 12.733 1.00 0.00 H new ATOM 239 N SER A 351 27.127 -0.033 13.466 1.00 0.00 N ATOM 240 CA SER A 351 27.280 -1.371 14.027 1.00 0.00 C ATOM 241 C SER A 351 26.069 -1.736 14.879 1.00 0.00 C ATOM 242 O SER A 351 25.969 -1.336 16.039 1.00 0.00 O ATOM 243 CB SER A 351 28.546 -1.439 14.880 1.00 0.00 C ATOM 244 OG SER A 351 28.470 -0.463 15.911 1.00 0.00 O ATOM 0 H SER A 351 27.969 0.542 13.501 1.00 0.00 H new ATOM 0 HA SER A 351 27.359 -2.082 13.205 1.00 0.00 H new ATOM 0 HB2 SER A 351 28.654 -2.434 15.312 1.00 0.00 H new ATOM 0 HB3 SER A 351 29.426 -1.263 14.261 1.00 0.00 H new ATOM 0 HG SER A 351 27.565 -0.454 16.287 1.00 0.00 H new ATOM 250 N GLY A 352 25.150 -2.494 14.293 1.00 0.00 N ATOM 251 CA GLY A 352 23.945 -2.905 15.002 1.00 0.00 C ATOM 252 C GLY A 352 22.758 -2.919 14.050 1.00 0.00 C ATOM 253 O GLY A 352 21.952 -3.848 14.055 1.00 0.00 O ATOM 0 H GLY A 352 25.215 -2.835 13.334 1.00 0.00 H new ATOM 0 HA2 GLY A 352 24.087 -3.896 15.433 1.00 0.00 H new ATOM 0 HA3 GLY A 352 23.750 -2.223 15.829 1.00 0.00 H new ATOM 257 N ILE A 353 22.668 -1.884 13.227 1.00 0.00 N ATOM 258 CA ILE A 353 21.589 -1.780 12.255 1.00 0.00 C ATOM 259 C ILE A 353 22.063 -2.274 10.892 1.00 0.00 C ATOM 260 O ILE A 353 21.321 -2.933 10.163 1.00 0.00 O ATOM 261 CB ILE A 353 21.132 -0.326 12.142 1.00 0.00 C ATOM 262 CG1 ILE A 353 20.438 0.092 13.440 1.00 0.00 C ATOM 263 CG2 ILE A 353 20.156 -0.186 10.974 1.00 0.00 C ATOM 264 CD1 ILE A 353 20.970 1.454 13.889 1.00 0.00 C ATOM 0 H ILE A 353 23.327 -1.106 13.213 1.00 0.00 H new ATOM 0 HA ILE A 353 20.754 -2.397 12.588 1.00 0.00 H new ATOM 0 HB ILE A 353 21.997 0.314 11.969 1.00 0.00 H new ATOM 0 HG12 ILE A 353 19.360 0.143 13.288 1.00 0.00 H new ATOM 0 HG13 ILE A 353 20.615 -0.653 14.216 1.00 0.00 H new ATOM 0 HG21 ILE A 353 19.831 0.851 10.894 1.00 0.00 H new ATOM 0 HG22 ILE A 353 20.650 -0.483 10.049 1.00 0.00 H new ATOM 0 HG23 ILE A 353 19.290 -0.826 11.145 1.00 0.00 H new ATOM 0 HD11 ILE A 353 20.475 1.751 14.814 1.00 0.00 H new ATOM 0 HD12 ILE A 353 22.045 1.387 14.058 1.00 0.00 H new ATOM 0 HD13 ILE A 353 20.770 2.196 13.116 1.00 0.00 H new ATOM 276 N MET A 354 23.308 -1.944 10.564 1.00 0.00 N ATOM 277 CA MET A 354 23.900 -2.337 9.290 1.00 0.00 C ATOM 278 C MET A 354 24.174 -3.834 9.248 1.00 0.00 C ATOM 279 O MET A 354 24.223 -4.437 8.175 1.00 0.00 O ATOM 280 CB MET A 354 25.209 -1.576 9.069 1.00 0.00 C ATOM 281 CG MET A 354 26.223 -1.983 10.140 1.00 0.00 C ATOM 282 SD MET A 354 27.197 -3.387 9.544 1.00 0.00 S ATOM 283 CE MET A 354 27.889 -3.877 11.143 1.00 0.00 C ATOM 0 H MET A 354 23.929 -1.403 11.166 1.00 0.00 H new ATOM 0 HA MET A 354 23.190 -2.093 8.499 1.00 0.00 H new ATOM 0 HB2 MET A 354 25.605 -1.793 8.077 1.00 0.00 H new ATOM 0 HB3 MET A 354 25.029 -0.502 9.113 1.00 0.00 H new ATOM 0 HG2 MET A 354 26.879 -1.144 10.373 1.00 0.00 H new ATOM 0 HG3 MET A 354 25.707 -2.250 11.062 1.00 0.00 H new ATOM 0 HE1 MET A 354 28.231 -4.911 11.090 1.00 0.00 H new ATOM 0 HE2 MET A 354 28.730 -3.229 11.390 1.00 0.00 H new ATOM 0 HE3 MET A 354 27.123 -3.787 11.914 1.00 0.00 H new ATOM 293 N ALA A 355 24.351 -4.429 10.419 1.00 0.00 N ATOM 294 CA ALA A 355 24.620 -5.856 10.505 1.00 0.00 C ATOM 295 C ALA A 355 23.338 -6.643 10.274 1.00 0.00 C ATOM 296 O ALA A 355 23.368 -7.858 10.080 1.00 0.00 O ATOM 297 CB ALA A 355 25.201 -6.193 11.879 1.00 0.00 C ATOM 0 H ALA A 355 24.313 -3.948 11.318 1.00 0.00 H new ATOM 0 HA ALA A 355 25.344 -6.128 9.737 1.00 0.00 H new ATOM 0 HB1 ALA A 355 25.400 -7.263 11.937 1.00 0.00 H new ATOM 0 HB2 ALA A 355 26.130 -5.642 12.026 1.00 0.00 H new ATOM 0 HB3 ALA A 355 24.487 -5.914 12.654 1.00 0.00 H new ATOM 303 N LEU A 356 22.213 -5.931 10.293 1.00 0.00 N ATOM 304 CA LEU A 356 20.912 -6.554 10.079 1.00 0.00 C ATOM 305 C LEU A 356 20.209 -5.921 8.885 1.00 0.00 C ATOM 306 O LEU A 356 19.251 -6.486 8.358 1.00 0.00 O ATOM 307 CB LEU A 356 20.028 -6.398 11.320 1.00 0.00 C ATOM 308 CG LEU A 356 20.715 -5.494 12.342 1.00 0.00 C ATOM 309 CD1 LEU A 356 19.726 -5.166 13.464 1.00 0.00 C ATOM 310 CD2 LEU A 356 21.931 -6.211 12.937 1.00 0.00 C ATOM 0 H LEU A 356 22.178 -4.924 10.454 1.00 0.00 H new ATOM 0 HA LEU A 356 21.076 -7.614 9.885 1.00 0.00 H new ATOM 0 HB2 LEU A 356 19.064 -5.975 11.039 1.00 0.00 H new ATOM 0 HB3 LEU A 356 19.831 -7.375 11.761 1.00 0.00 H new ATOM 0 HG LEU A 356 21.042 -4.577 11.852 1.00 0.00 H new ATOM 0 HD11 LEU A 356 20.209 -4.521 14.198 1.00 0.00 H new ATOM 0 HD12 LEU A 356 18.859 -4.655 13.046 1.00 0.00 H new ATOM 0 HD13 LEU A 356 19.405 -6.089 13.948 1.00 0.00 H new ATOM 0 HD21 LEU A 356 22.416 -5.561 13.665 1.00 0.00 H new ATOM 0 HD22 LEU A 356 21.608 -7.129 13.429 1.00 0.00 H new ATOM 0 HD23 LEU A 356 22.635 -6.454 12.141 1.00 0.00 H new ATOM 322 N ILE A 357 20.689 -4.741 8.476 1.00 0.00 N ATOM 323 CA ILE A 357 20.096 -4.026 7.339 1.00 0.00 C ATOM 324 C ILE A 357 19.561 -5.012 6.307 1.00 0.00 C ATOM 325 O ILE A 357 18.460 -4.843 5.782 1.00 0.00 O ATOM 326 CB ILE A 357 21.143 -3.097 6.687 1.00 0.00 C ATOM 327 CG1 ILE A 357 20.912 -1.660 7.183 1.00 0.00 C ATOM 328 CG2 ILE A 357 21.027 -3.131 5.149 1.00 0.00 C ATOM 329 CD1 ILE A 357 22.007 -0.730 6.650 1.00 0.00 C ATOM 0 H ILE A 357 21.479 -4.264 8.910 1.00 0.00 H new ATOM 0 HA ILE A 357 19.267 -3.422 7.708 1.00 0.00 H new ATOM 0 HB ILE A 357 22.140 -3.440 6.965 1.00 0.00 H new ATOM 0 HG12 ILE A 357 19.934 -1.307 6.854 1.00 0.00 H new ATOM 0 HG13 ILE A 357 20.908 -1.641 8.273 1.00 0.00 H new ATOM 0 HG21 ILE A 357 21.775 -2.469 4.713 1.00 0.00 H new ATOM 0 HG22 ILE A 357 21.192 -4.148 4.794 1.00 0.00 H new ATOM 0 HG23 ILE A 357 20.032 -2.800 4.852 1.00 0.00 H new ATOM 0 HD11 ILE A 357 21.830 0.284 7.009 1.00 0.00 H new ATOM 0 HD12 ILE A 357 22.980 -1.075 7.001 1.00 0.00 H new ATOM 0 HD13 ILE A 357 21.991 -0.736 5.560 1.00 0.00 H new ATOM 341 N ALA A 358 20.353 -6.037 6.018 1.00 0.00 N ATOM 342 CA ALA A 358 19.956 -7.044 5.040 1.00 0.00 C ATOM 343 C ALA A 358 19.246 -8.208 5.723 1.00 0.00 C ATOM 344 O ALA A 358 18.404 -8.873 5.119 1.00 0.00 O ATOM 345 CB ALA A 358 21.188 -7.558 4.294 1.00 0.00 C ATOM 0 H ALA A 358 21.267 -6.193 6.443 1.00 0.00 H new ATOM 0 HA ALA A 358 19.268 -6.584 4.331 1.00 0.00 H new ATOM 0 HB1 ALA A 358 20.885 -8.310 3.565 1.00 0.00 H new ATOM 0 HB2 ALA A 358 21.674 -6.729 3.779 1.00 0.00 H new ATOM 0 HB3 ALA A 358 21.885 -8.002 5.005 1.00 0.00 H new ATOM 351 N SER A 359 19.593 -8.450 6.981 1.00 0.00 N ATOM 352 CA SER A 359 18.983 -9.539 7.736 1.00 0.00 C ATOM 353 C SER A 359 17.656 -9.096 8.340 1.00 0.00 C ATOM 354 O SER A 359 16.991 -9.866 9.034 1.00 0.00 O ATOM 355 CB SER A 359 19.929 -9.992 8.847 1.00 0.00 C ATOM 356 OG SER A 359 19.449 -9.514 10.097 1.00 0.00 O ATOM 0 H SER A 359 20.288 -7.912 7.498 1.00 0.00 H new ATOM 0 HA SER A 359 18.796 -10.370 7.056 1.00 0.00 H new ATOM 0 HB2 SER A 359 19.996 -11.080 8.862 1.00 0.00 H new ATOM 0 HB3 SER A 359 20.934 -9.613 8.661 1.00 0.00 H new ATOM 0 HG SER A 359 20.053 -9.804 10.812 1.00 0.00 H new ATOM 362 N GLY A 360 17.274 -7.851 8.074 1.00 0.00 N ATOM 363 CA GLY A 360 16.023 -7.317 8.598 1.00 0.00 C ATOM 364 C GLY A 360 15.331 -6.432 7.567 1.00 0.00 C ATOM 365 O GLY A 360 14.934 -5.306 7.867 1.00 0.00 O ATOM 0 H GLY A 360 17.809 -7.197 7.503 1.00 0.00 H new ATOM 0 HA2 GLY A 360 15.363 -8.138 8.879 1.00 0.00 H new ATOM 0 HA3 GLY A 360 16.220 -6.742 9.503 1.00 0.00 H new ATOM 369 N VAL A 361 15.187 -6.950 6.351 1.00 0.00 N ATOM 370 CA VAL A 361 14.539 -6.198 5.284 1.00 0.00 C ATOM 371 C VAL A 361 14.257 -7.101 4.087 1.00 0.00 C ATOM 372 O VAL A 361 13.721 -6.654 3.073 1.00 0.00 O ATOM 373 CB VAL A 361 15.428 -5.030 4.852 1.00 0.00 C ATOM 374 CG1 VAL A 361 16.430 -5.508 3.799 1.00 0.00 C ATOM 375 CG2 VAL A 361 14.557 -3.921 4.259 1.00 0.00 C ATOM 0 H VAL A 361 15.508 -7.880 6.082 1.00 0.00 H new ATOM 0 HA VAL A 361 13.593 -5.810 5.661 1.00 0.00 H new ATOM 0 HB VAL A 361 15.969 -4.647 5.718 1.00 0.00 H new ATOM 0 HG11 VAL A 361 17.062 -4.674 3.493 1.00 0.00 H new ATOM 0 HG12 VAL A 361 17.051 -6.299 4.220 1.00 0.00 H new ATOM 0 HG13 VAL A 361 15.892 -5.892 2.933 1.00 0.00 H new ATOM 0 HG21 VAL A 361 15.189 -3.088 3.951 1.00 0.00 H new ATOM 0 HG22 VAL A 361 14.016 -4.306 3.394 1.00 0.00 H new ATOM 0 HG23 VAL A 361 13.844 -3.578 5.009 1.00 0.00 H new ATOM 385 N VAL A 362 14.622 -8.373 4.213 1.00 0.00 N ATOM 386 CA VAL A 362 14.402 -9.330 3.135 1.00 0.00 C ATOM 387 C VAL A 362 12.913 -9.459 2.829 1.00 0.00 C ATOM 388 O VAL A 362 12.525 -9.762 1.702 1.00 0.00 O ATOM 389 CB VAL A 362 14.966 -10.696 3.527 1.00 0.00 C ATOM 390 CG1 VAL A 362 14.822 -11.665 2.352 1.00 0.00 C ATOM 391 CG2 VAL A 362 16.445 -10.552 3.890 1.00 0.00 C ATOM 0 H VAL A 362 15.068 -8.762 5.044 1.00 0.00 H new ATOM 0 HA VAL A 362 14.914 -8.969 2.243 1.00 0.00 H new ATOM 0 HB VAL A 362 14.416 -11.082 4.385 1.00 0.00 H new ATOM 0 HG11 VAL A 362 15.224 -12.639 2.632 1.00 0.00 H new ATOM 0 HG12 VAL A 362 13.768 -11.769 2.093 1.00 0.00 H new ATOM 0 HG13 VAL A 362 15.371 -11.279 1.493 1.00 0.00 H new ATOM 0 HG21 VAL A 362 16.847 -11.526 4.170 1.00 0.00 H new ATOM 0 HG22 VAL A 362 16.994 -10.165 3.032 1.00 0.00 H new ATOM 0 HG23 VAL A 362 16.549 -9.862 4.728 1.00 0.00 H new ATOM 401 N MET A 363 12.086 -9.226 3.843 1.00 0.00 N ATOM 402 CA MET A 363 10.641 -9.319 3.672 1.00 0.00 C ATOM 403 C MET A 363 9.920 -8.528 4.760 1.00 0.00 C ATOM 404 O MET A 363 10.507 -8.195 5.790 1.00 0.00 O ATOM 405 CB MET A 363 10.200 -10.783 3.727 1.00 0.00 C ATOM 406 CG MET A 363 11.084 -11.548 4.713 1.00 0.00 C ATOM 407 SD MET A 363 10.137 -12.907 5.443 1.00 0.00 S ATOM 408 CE MET A 363 11.488 -14.109 5.523 1.00 0.00 C ATOM 0 H MET A 363 12.388 -8.974 4.784 1.00 0.00 H new ATOM 0 HA MET A 363 10.382 -8.898 2.700 1.00 0.00 H new ATOM 0 HB2 MET A 363 9.156 -10.848 4.033 1.00 0.00 H new ATOM 0 HB3 MET A 363 10.270 -11.232 2.736 1.00 0.00 H new ATOM 0 HG2 MET A 363 11.965 -11.937 4.202 1.00 0.00 H new ATOM 0 HG3 MET A 363 11.440 -10.877 5.495 1.00 0.00 H new ATOM 0 HE1 MET A 363 11.120 -15.042 5.951 1.00 0.00 H new ATOM 0 HE2 MET A 363 11.869 -14.296 4.519 1.00 0.00 H new ATOM 0 HE3 MET A 363 12.290 -13.714 6.147 1.00 0.00 H new ATOM 418 N ARG A 364 8.646 -8.235 4.524 1.00 0.00 N ATOM 419 CA ARG A 364 7.851 -7.487 5.490 1.00 0.00 C ATOM 420 C ARG A 364 6.374 -7.853 5.358 1.00 0.00 C ATOM 421 O ARG A 364 5.591 -7.124 4.750 1.00 0.00 O ATOM 422 CB ARG A 364 8.030 -5.983 5.266 1.00 0.00 C ATOM 423 CG ARG A 364 9.107 -5.439 6.211 1.00 0.00 C ATOM 424 CD ARG A 364 9.206 -3.928 6.039 1.00 0.00 C ATOM 425 NE ARG A 364 10.599 -3.500 6.093 1.00 0.00 N ATOM 426 CZ ARG A 364 10.918 -2.228 6.312 1.00 0.00 C ATOM 427 NH1 ARG A 364 9.978 -1.340 6.486 1.00 0.00 N ATOM 428 NH2 ARG A 364 12.171 -1.868 6.354 1.00 0.00 N ATOM 0 H ARG A 364 8.144 -8.502 3.677 1.00 0.00 H new ATOM 0 HA ARG A 364 8.192 -7.744 6.493 1.00 0.00 H new ATOM 0 HB2 ARG A 364 8.312 -5.792 4.231 1.00 0.00 H new ATOM 0 HB3 ARG A 364 7.086 -5.466 5.440 1.00 0.00 H new ATOM 0 HG2 ARG A 364 8.859 -5.684 7.244 1.00 0.00 H new ATOM 0 HG3 ARG A 364 10.068 -5.906 5.994 1.00 0.00 H new ATOM 0 HD2 ARG A 364 8.766 -3.635 5.086 1.00 0.00 H new ATOM 0 HD3 ARG A 364 8.635 -3.428 6.822 1.00 0.00 H new ATOM 0 HE ARG A 364 11.341 -4.188 5.961 1.00 0.00 H new ATOM 0 HH11 ARG A 364 8.998 -1.622 6.454 1.00 0.00 H new ATOM 0 HH12 ARG A 364 10.223 -0.364 6.654 1.00 0.00 H new ATOM 0 HH21 ARG A 364 12.906 -2.562 6.219 1.00 0.00 H new ATOM 0 HH22 ARG A 364 12.416 -0.892 6.522 1.00 0.00 H new ATOM 442 N PRO A 365 5.992 -8.973 5.909 1.00 0.00 N ATOM 443 CA PRO A 365 4.594 -9.472 5.863 1.00 0.00 C ATOM 444 C PRO A 365 3.744 -8.930 7.010 1.00 0.00 C ATOM 445 O PRO A 365 2.538 -8.734 6.862 1.00 0.00 O ATOM 446 CB PRO A 365 4.775 -10.982 5.989 1.00 0.00 C ATOM 447 CG PRO A 365 6.011 -11.161 6.816 1.00 0.00 C ATOM 448 CD PRO A 365 6.864 -9.900 6.640 1.00 0.00 C ATOM 0 HA PRO A 365 4.069 -9.160 4.960 1.00 0.00 H new ATOM 0 HB2 PRO A 365 3.911 -11.444 6.467 1.00 0.00 H new ATOM 0 HB3 PRO A 365 4.885 -11.449 5.010 1.00 0.00 H new ATOM 0 HG2 PRO A 365 5.754 -11.307 7.865 1.00 0.00 H new ATOM 0 HG3 PRO A 365 6.562 -12.045 6.497 1.00 0.00 H new ATOM 0 HD2 PRO A 365 7.167 -9.487 7.602 1.00 0.00 H new ATOM 0 HD3 PRO A 365 7.777 -10.111 6.083 1.00 0.00 H new ATOM 456 N LYS A 366 4.381 -8.690 8.151 1.00 0.00 N ATOM 457 CA LYS A 366 3.673 -8.173 9.315 1.00 0.00 C ATOM 458 C LYS A 366 2.458 -9.041 9.631 1.00 0.00 C ATOM 459 O LYS A 366 1.627 -8.683 10.465 1.00 0.00 O ATOM 460 CB LYS A 366 3.214 -6.735 9.053 1.00 0.00 C ATOM 461 CG LYS A 366 4.431 -5.830 8.821 1.00 0.00 C ATOM 462 CD LYS A 366 4.598 -5.555 7.322 1.00 0.00 C ATOM 463 CE LYS A 366 3.442 -4.687 6.813 1.00 0.00 C ATOM 464 NZ LYS A 366 2.694 -5.428 5.758 1.00 0.00 N ATOM 0 H LYS A 366 5.379 -8.844 8.294 1.00 0.00 H new ATOM 0 HA LYS A 366 4.354 -8.190 10.166 1.00 0.00 H new ATOM 0 HB2 LYS A 366 2.558 -6.707 8.183 1.00 0.00 H new ATOM 0 HB3 LYS A 366 2.635 -6.369 9.901 1.00 0.00 H new ATOM 0 HG2 LYS A 366 4.305 -4.891 9.360 1.00 0.00 H new ATOM 0 HG3 LYS A 366 5.329 -6.306 9.215 1.00 0.00 H new ATOM 0 HD2 LYS A 366 5.548 -5.052 7.140 1.00 0.00 H new ATOM 0 HD3 LYS A 366 4.625 -6.496 6.773 1.00 0.00 H new ATOM 0 HE2 LYS A 366 2.775 -4.432 7.636 1.00 0.00 H new ATOM 0 HE3 LYS A 366 3.826 -3.749 6.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 366 2.134 -4.758 5.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 366 3.367 -5.924 5.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 366 2.059 -6.120 6.204 1.00 0.00 H new ATOM 478 N LYS A 367 2.362 -10.182 8.957 1.00 0.00 N ATOM 479 CA LYS A 367 1.244 -11.093 9.173 1.00 0.00 C ATOM 480 C LYS A 367 1.329 -11.731 10.556 1.00 0.00 C ATOM 481 O LYS A 367 2.095 -12.672 10.763 1.00 0.00 O ATOM 482 CB LYS A 367 1.245 -12.184 8.101 1.00 0.00 C ATOM 483 CG LYS A 367 0.729 -11.604 6.783 1.00 0.00 C ATOM 484 CD LYS A 367 0.721 -12.697 5.711 1.00 0.00 C ATOM 485 CE LYS A 367 -0.067 -12.210 4.494 1.00 0.00 C ATOM 486 NZ LYS A 367 0.033 -13.221 3.402 1.00 0.00 N ATOM 0 H LYS A 367 3.039 -10.496 8.262 1.00 0.00 H new ATOM 0 HA LYS A 367 0.317 -10.522 9.108 1.00 0.00 H new ATOM 0 HB2 LYS A 367 2.253 -12.577 7.968 1.00 0.00 H new ATOM 0 HB3 LYS A 367 0.617 -13.018 8.415 1.00 0.00 H new ATOM 0 HG2 LYS A 367 -0.276 -11.205 6.918 1.00 0.00 H new ATOM 0 HG3 LYS A 367 1.361 -10.774 6.467 1.00 0.00 H new ATOM 0 HD2 LYS A 367 1.742 -12.945 5.421 1.00 0.00 H new ATOM 0 HD3 LYS A 367 0.272 -13.608 6.108 1.00 0.00 H new ATOM 0 HE2 LYS A 367 -1.111 -12.051 4.763 1.00 0.00 H new ATOM 0 HE3 LYS A 367 0.324 -11.251 4.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 367 -0.502 -12.891 2.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 367 1.031 -13.351 3.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 367 -0.360 -14.126 3.730 1.00 0.00 H new HETATM 500 N NH2 A 368 0.581 -11.273 11.521 1.00 0.00 N TER 503 NH2 A 368