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 180:sc= 0 USER MOD Single : A 339 TYR OH : rot -173:sc= -5.37! USER MOD Single : A 340 MET CE :methyl 172:sc= 0 (180deg=-0.134) USER MOD Single : A 342 TYR OH : rot 180:sc= 0 USER MOD Single : A 344 SER OG : rot -28:sc= 0.683 USER MOD Single : A 349 HIS : no HD1:sc= -4.55 K(o=-4.6,f=-2.2) USER MOD Single : A 351 SER OG : rot 40:sc= 0.847 USER MOD Single : A 354 MET CE :methyl 172:sc= -0.707 (180deg=-1.06) USER MOD Single : A 359 SER OG : rot 180:sc= -0.26 USER MOD Single : A 363 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 366 LYS NZ :NH3+ -148:sc= -1.92 (180deg=-4.22!) USER MOD Single : A 367 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 336 37.647 9.087 -6.767 1.00 0.00 C HETATM 2 O ACE A 336 38.574 8.546 -6.163 1.00 0.00 O HETATM 3 CH3 ACE A 336 37.801 9.498 -8.227 1.00 0.00 C HETATM 0 H1 ACE A 336 37.058 8.978 -8.832 1.00 0.00 H new HETATM 0 H2 ACE A 336 37.656 10.574 -8.319 1.00 0.00 H new HETATM 0 H3 ACE A 336 38.800 9.236 -8.575 1.00 0.00 H new ATOM 7 N LYS A 337 36.471 9.348 -6.203 1.00 0.00 N ATOM 8 CA LYS A 337 36.210 9.003 -4.811 1.00 0.00 C ATOM 9 C LYS A 337 34.718 9.098 -4.495 1.00 0.00 C ATOM 10 O LYS A 337 34.330 9.248 -3.337 1.00 0.00 O ATOM 11 CB LYS A 337 37.005 9.932 -3.881 1.00 0.00 C ATOM 12 CG LYS A 337 36.383 11.337 -3.848 1.00 0.00 C ATOM 13 CD LYS A 337 36.172 11.856 -5.273 1.00 0.00 C ATOM 14 CE LYS A 337 35.942 13.368 -5.233 1.00 0.00 C ATOM 15 NZ LYS A 337 35.802 13.885 -6.624 1.00 0.00 N ATOM 0 H LYS A 337 35.690 9.794 -6.685 1.00 0.00 H new ATOM 0 HA LYS A 337 36.529 7.973 -4.648 1.00 0.00 H new ATOM 0 HB2 LYS A 337 37.025 9.515 -2.874 1.00 0.00 H new ATOM 0 HB3 LYS A 337 38.039 9.995 -4.221 1.00 0.00 H new ATOM 0 HG2 LYS A 337 35.430 11.309 -3.319 1.00 0.00 H new ATOM 0 HG3 LYS A 337 37.033 12.017 -3.298 1.00 0.00 H new ATOM 0 HD2 LYS A 337 37.041 11.625 -5.889 1.00 0.00 H new ATOM 0 HD3 LYS A 337 35.317 11.359 -5.730 1.00 0.00 H new ATOM 0 HE2 LYS A 337 35.045 13.595 -4.657 1.00 0.00 H new ATOM 0 HE3 LYS A 337 36.776 13.861 -4.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 337 35.646 14.913 -6.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 337 36.670 13.680 -7.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 337 34.993 13.423 -7.086 1.00 0.00 H new ATOM 29 N SER A 338 33.887 9.007 -5.534 1.00 0.00 N ATOM 30 CA SER A 338 32.439 9.089 -5.357 1.00 0.00 C ATOM 31 C SER A 338 31.765 7.754 -5.666 1.00 0.00 C ATOM 32 O SER A 338 30.926 7.667 -6.562 1.00 0.00 O ATOM 33 CB SER A 338 31.867 10.169 -6.274 1.00 0.00 C ATOM 34 OG SER A 338 30.612 10.602 -5.765 1.00 0.00 O ATOM 0 H SER A 338 34.190 8.877 -6.499 1.00 0.00 H new ATOM 0 HA SER A 338 32.241 9.341 -4.315 1.00 0.00 H new ATOM 0 HB2 SER A 338 32.557 11.011 -6.337 1.00 0.00 H new ATOM 0 HB3 SER A 338 31.747 9.778 -7.284 1.00 0.00 H new ATOM 0 HG SER A 338 30.243 11.296 -6.351 1.00 0.00 H new ATOM 40 N TYR A 339 32.125 6.718 -4.912 1.00 0.00 N ATOM 41 CA TYR A 339 31.530 5.399 -5.113 1.00 0.00 C ATOM 42 C TYR A 339 32.137 4.374 -4.144 1.00 0.00 C ATOM 43 O TYR A 339 31.858 4.413 -2.947 1.00 0.00 O ATOM 44 CB TYR A 339 31.702 4.956 -6.576 1.00 0.00 C ATOM 45 CG TYR A 339 32.929 5.605 -7.178 1.00 0.00 C ATOM 46 CD1 TYR A 339 34.093 5.770 -6.419 1.00 0.00 C ATOM 47 CD2 TYR A 339 32.890 6.048 -8.505 1.00 0.00 C ATOM 48 CE1 TYR A 339 35.219 6.381 -6.987 1.00 0.00 C ATOM 49 CE2 TYR A 339 34.014 6.659 -9.072 1.00 0.00 C ATOM 50 CZ TYR A 339 35.179 6.825 -8.314 1.00 0.00 C ATOM 51 OH TYR A 339 36.288 7.424 -8.874 1.00 0.00 O ATOM 0 H TYR A 339 32.818 6.764 -4.165 1.00 0.00 H new ATOM 0 HA TYR A 339 30.463 5.460 -4.900 1.00 0.00 H new ATOM 0 HB2 TYR A 339 31.794 3.871 -6.627 1.00 0.00 H new ATOM 0 HB3 TYR A 339 30.818 5.228 -7.152 1.00 0.00 H new ATOM 0 HD1 TYR A 339 34.124 5.426 -5.396 1.00 0.00 H new ATOM 0 HD2 TYR A 339 31.992 5.918 -9.091 1.00 0.00 H new ATOM 0 HE1 TYR A 339 36.117 6.509 -6.401 1.00 0.00 H new ATOM 0 HE2 TYR A 339 33.983 7.003 -10.095 1.00 0.00 H new ATOM 0 HH TYR A 339 36.059 7.772 -9.761 1.00 0.00 H new ATOM 61 N MET A 340 32.961 3.462 -4.657 1.00 0.00 N ATOM 62 CA MET A 340 33.580 2.447 -3.813 1.00 0.00 C ATOM 63 C MET A 340 34.461 3.096 -2.754 1.00 0.00 C ATOM 64 O MET A 340 35.029 2.417 -1.899 1.00 0.00 O ATOM 65 CB MET A 340 34.422 1.501 -4.672 1.00 0.00 C ATOM 66 CG MET A 340 35.526 2.293 -5.375 1.00 0.00 C ATOM 67 SD MET A 340 36.935 2.488 -4.255 1.00 0.00 S ATOM 68 CE MET A 340 37.723 3.867 -5.123 1.00 0.00 C ATOM 0 H MET A 340 33.213 3.406 -5.644 1.00 0.00 H new ATOM 0 HA MET A 340 32.792 1.883 -3.315 1.00 0.00 H new ATOM 0 HB2 MET A 340 34.860 0.721 -4.049 1.00 0.00 H new ATOM 0 HB3 MET A 340 33.791 1.004 -5.409 1.00 0.00 H new ATOM 0 HG2 MET A 340 35.838 1.776 -6.282 1.00 0.00 H new ATOM 0 HG3 MET A 340 35.151 3.270 -5.678 1.00 0.00 H new ATOM 0 HE1 MET A 340 38.549 4.250 -4.523 1.00 0.00 H new ATOM 0 HE2 MET A 340 38.103 3.522 -6.085 1.00 0.00 H new ATOM 0 HE3 MET A 340 36.993 4.660 -5.284 1.00 0.00 H new ATOM 78 N ALA A 341 34.571 4.415 -2.823 1.00 0.00 N ATOM 79 CA ALA A 341 35.387 5.158 -1.873 1.00 0.00 C ATOM 80 C ALA A 341 34.546 5.661 -0.706 1.00 0.00 C ATOM 81 O ALA A 341 35.021 5.731 0.427 1.00 0.00 O ATOM 82 CB ALA A 341 36.030 6.351 -2.575 1.00 0.00 C ATOM 0 H ALA A 341 34.107 4.992 -3.525 1.00 0.00 H new ATOM 0 HA ALA A 341 36.156 4.489 -1.487 1.00 0.00 H new ATOM 0 HB1 ALA A 341 36.640 6.906 -1.863 1.00 0.00 H new ATOM 0 HB2 ALA A 341 36.658 5.997 -3.393 1.00 0.00 H new ATOM 0 HB3 ALA A 341 35.251 7.003 -2.971 1.00 0.00 H new ATOM 88 N TYR A 342 33.306 6.035 -0.996 1.00 0.00 N ATOM 89 CA TYR A 342 32.421 6.558 0.033 1.00 0.00 C ATOM 90 C TYR A 342 31.525 5.465 0.617 1.00 0.00 C ATOM 91 O TYR A 342 31.407 5.346 1.837 1.00 0.00 O ATOM 92 CB TYR A 342 31.567 7.683 -0.552 1.00 0.00 C ATOM 93 CG TYR A 342 30.208 7.147 -0.916 1.00 0.00 C ATOM 94 CD1 TYR A 342 29.196 7.075 0.050 1.00 0.00 C ATOM 95 CD2 TYR A 342 29.959 6.714 -2.224 1.00 0.00 C ATOM 96 CE1 TYR A 342 27.937 6.569 -0.293 1.00 0.00 C ATOM 97 CE2 TYR A 342 28.699 6.208 -2.566 1.00 0.00 C ATOM 98 CZ TYR A 342 27.687 6.137 -1.601 1.00 0.00 C ATOM 99 OH TYR A 342 26.446 5.638 -1.938 1.00 0.00 O ATOM 0 H TYR A 342 32.894 5.986 -1.928 1.00 0.00 H new ATOM 0 HA TYR A 342 33.036 6.946 0.845 1.00 0.00 H new ATOM 0 HB2 TYR A 342 31.468 8.492 0.171 1.00 0.00 H new ATOM 0 HB3 TYR A 342 32.053 8.101 -1.434 1.00 0.00 H new ATOM 0 HD1 TYR A 342 29.387 7.410 1.059 1.00 0.00 H new ATOM 0 HD2 TYR A 342 30.739 6.770 -2.969 1.00 0.00 H new ATOM 0 HE1 TYR A 342 27.157 6.512 0.452 1.00 0.00 H new ATOM 0 HE2 TYR A 342 28.508 5.872 -3.575 1.00 0.00 H new ATOM 0 HH TYR A 342 26.441 5.385 -2.885 1.00 0.00 H new ATOM 109 N LEU A 343 30.886 4.672 -0.244 1.00 0.00 N ATOM 110 CA LEU A 343 30.008 3.615 0.244 1.00 0.00 C ATOM 111 C LEU A 343 30.808 2.578 1.020 1.00 0.00 C ATOM 112 O LEU A 343 30.248 1.786 1.779 1.00 0.00 O ATOM 113 CB LEU A 343 29.253 2.945 -0.913 1.00 0.00 C ATOM 114 CG LEU A 343 30.228 2.180 -1.817 1.00 0.00 C ATOM 115 CD1 LEU A 343 30.181 0.684 -1.485 1.00 0.00 C ATOM 116 CD2 LEU A 343 29.825 2.373 -3.284 1.00 0.00 C ATOM 0 H LEU A 343 30.958 4.740 -1.259 1.00 0.00 H new ATOM 0 HA LEU A 343 29.275 4.068 0.911 1.00 0.00 H new ATOM 0 HB2 LEU A 343 28.501 2.262 -0.518 1.00 0.00 H new ATOM 0 HB3 LEU A 343 28.723 3.699 -1.495 1.00 0.00 H new ATOM 0 HG LEU A 343 31.236 2.561 -1.653 1.00 0.00 H new ATOM 0 HD11 LEU A 343 30.876 0.146 -2.130 1.00 0.00 H new ATOM 0 HD12 LEU A 343 30.463 0.534 -0.443 1.00 0.00 H new ATOM 0 HD13 LEU A 343 29.171 0.307 -1.645 1.00 0.00 H new ATOM 0 HD21 LEU A 343 30.518 1.829 -3.926 1.00 0.00 H new ATOM 0 HD22 LEU A 343 28.815 1.993 -3.437 1.00 0.00 H new ATOM 0 HD23 LEU A 343 29.856 3.434 -3.533 1.00 0.00 H new ATOM 128 N SER A 344 32.123 2.596 0.835 1.00 0.00 N ATOM 129 CA SER A 344 32.995 1.661 1.533 1.00 0.00 C ATOM 130 C SER A 344 33.411 2.243 2.879 1.00 0.00 C ATOM 131 O SER A 344 34.179 1.633 3.622 1.00 0.00 O ATOM 132 CB SER A 344 34.237 1.373 0.691 1.00 0.00 C ATOM 133 OG SER A 344 35.029 0.388 1.342 1.00 0.00 O ATOM 0 H SER A 344 32.606 3.243 0.212 1.00 0.00 H new ATOM 0 HA SER A 344 32.452 0.730 1.697 1.00 0.00 H new ATOM 0 HB2 SER A 344 33.946 1.025 -0.300 1.00 0.00 H new ATOM 0 HB3 SER A 344 34.815 2.286 0.551 1.00 0.00 H new ATOM 0 HG SER A 344 34.879 0.435 2.309 1.00 0.00 H new ATOM 139 N ALA A 345 32.897 3.435 3.178 1.00 0.00 N ATOM 140 CA ALA A 345 33.214 4.112 4.430 1.00 0.00 C ATOM 141 C ALA A 345 31.944 4.382 5.233 1.00 0.00 C ATOM 142 O ALA A 345 31.939 5.214 6.140 1.00 0.00 O ATOM 143 CB ALA A 345 33.916 5.437 4.136 1.00 0.00 C ATOM 0 H ALA A 345 32.260 3.950 2.570 1.00 0.00 H new ATOM 0 HA ALA A 345 33.870 3.467 5.014 1.00 0.00 H new ATOM 0 HB1 ALA A 345 34.151 5.940 5.074 1.00 0.00 H new ATOM 0 HB2 ALA A 345 34.837 5.246 3.585 1.00 0.00 H new ATOM 0 HB3 ALA A 345 33.261 6.071 3.539 1.00 0.00 H new ATOM 149 N GLU A 346 30.870 3.677 4.892 1.00 0.00 N ATOM 150 CA GLU A 346 29.601 3.858 5.590 1.00 0.00 C ATOM 151 C GLU A 346 28.807 2.556 5.614 1.00 0.00 C ATOM 152 O GLU A 346 27.625 2.536 5.272 1.00 0.00 O ATOM 153 CB GLU A 346 28.777 4.941 4.895 1.00 0.00 C ATOM 154 CG GLU A 346 28.684 4.624 3.403 1.00 0.00 C ATOM 155 CD GLU A 346 27.224 4.597 2.965 1.00 0.00 C ATOM 156 OE1 GLU A 346 26.718 5.643 2.592 1.00 0.00 O ATOM 157 OE2 GLU A 346 26.634 3.530 3.003 1.00 0.00 O ATOM 0 H GLU A 346 30.851 2.982 4.145 1.00 0.00 H new ATOM 0 HA GLU A 346 29.814 4.159 6.616 1.00 0.00 H new ATOM 0 HB2 GLU A 346 27.779 4.991 5.331 1.00 0.00 H new ATOM 0 HB3 GLU A 346 29.239 5.917 5.043 1.00 0.00 H new ATOM 0 HG2 GLU A 346 29.230 5.372 2.829 1.00 0.00 H new ATOM 0 HG3 GLU A 346 29.152 3.661 3.198 1.00 0.00 H new ATOM 164 N LEU A 347 29.466 1.476 6.019 1.00 0.00 N ATOM 165 CA LEU A 347 28.816 0.170 6.086 1.00 0.00 C ATOM 166 C LEU A 347 28.972 -0.433 7.477 1.00 0.00 C ATOM 167 O LEU A 347 28.350 -1.444 7.800 1.00 0.00 O ATOM 168 CB LEU A 347 29.426 -0.769 5.045 1.00 0.00 C ATOM 169 CG LEU A 347 30.891 -1.035 5.389 1.00 0.00 C ATOM 170 CD1 LEU A 347 31.043 -2.465 5.912 1.00 0.00 C ATOM 171 CD2 LEU A 347 31.750 -0.859 4.134 1.00 0.00 C ATOM 0 H LEU A 347 30.445 1.477 6.305 1.00 0.00 H new ATOM 0 HA LEU A 347 27.754 0.300 5.877 1.00 0.00 H new ATOM 0 HB2 LEU A 347 28.872 -1.707 5.018 1.00 0.00 H new ATOM 0 HB3 LEU A 347 29.350 -0.326 4.052 1.00 0.00 H new ATOM 0 HG LEU A 347 31.216 -0.331 6.155 1.00 0.00 H new ATOM 0 HD11 LEU A 347 32.088 -2.654 6.157 1.00 0.00 H new ATOM 0 HD12 LEU A 347 30.432 -2.592 6.806 1.00 0.00 H new ATOM 0 HD13 LEU A 347 30.717 -3.169 5.146 1.00 0.00 H new ATOM 0 HD21 LEU A 347 32.795 -1.049 4.379 1.00 0.00 H new ATOM 0 HD22 LEU A 347 31.423 -1.562 3.368 1.00 0.00 H new ATOM 0 HD23 LEU A 347 31.644 0.159 3.760 1.00 0.00 H new ATOM 183 N PHE A 348 29.805 0.203 8.295 1.00 0.00 N ATOM 184 CA PHE A 348 30.042 -0.265 9.656 1.00 0.00 C ATOM 185 C PHE A 348 29.801 0.869 10.646 1.00 0.00 C ATOM 186 O PHE A 348 29.855 0.674 11.860 1.00 0.00 O ATOM 187 CB PHE A 348 31.481 -0.770 9.792 1.00 0.00 C ATOM 188 CG PHE A 348 32.339 -0.150 8.713 1.00 0.00 C ATOM 189 CD1 PHE A 348 32.293 1.230 8.491 1.00 0.00 C ATOM 190 CD2 PHE A 348 33.180 -0.957 7.937 1.00 0.00 C ATOM 191 CE1 PHE A 348 33.088 1.805 7.492 1.00 0.00 C ATOM 192 CE2 PHE A 348 33.976 -0.382 6.939 1.00 0.00 C ATOM 193 CZ PHE A 348 33.929 0.999 6.716 1.00 0.00 C ATOM 0 H PHE A 348 30.326 1.042 8.040 1.00 0.00 H new ATOM 0 HA PHE A 348 29.354 -1.082 9.873 1.00 0.00 H new ATOM 0 HB2 PHE A 348 31.875 -0.515 10.776 1.00 0.00 H new ATOM 0 HB3 PHE A 348 31.505 -1.857 9.711 1.00 0.00 H new ATOM 0 HD1 PHE A 348 31.644 1.852 9.090 1.00 0.00 H new ATOM 0 HD2 PHE A 348 33.215 -2.023 8.108 1.00 0.00 H new ATOM 0 HE1 PHE A 348 33.052 2.871 7.320 1.00 0.00 H new ATOM 0 HE2 PHE A 348 34.626 -1.004 6.341 1.00 0.00 H new ATOM 0 HZ PHE A 348 34.542 1.443 5.945 1.00 0.00 H new ATOM 203 N HIS A 349 29.545 2.059 10.111 1.00 0.00 N ATOM 204 CA HIS A 349 29.308 3.228 10.943 1.00 0.00 C ATOM 205 C HIS A 349 28.085 3.019 11.832 1.00 0.00 C ATOM 206 O HIS A 349 27.835 3.800 12.750 1.00 0.00 O ATOM 207 CB HIS A 349 29.110 4.468 10.065 1.00 0.00 C ATOM 208 CG HIS A 349 27.897 4.297 9.189 1.00 0.00 C ATOM 209 ND1 HIS A 349 26.905 5.263 9.109 1.00 0.00 N ATOM 210 CD2 HIS A 349 27.505 3.290 8.341 1.00 0.00 C ATOM 211 CE1 HIS A 349 25.976 4.822 8.242 1.00 0.00 C ATOM 212 NE2 HIS A 349 26.293 3.624 7.745 1.00 0.00 N ATOM 0 H HIS A 349 29.497 2.236 9.108 1.00 0.00 H new ATOM 0 HA HIS A 349 30.179 3.377 11.581 1.00 0.00 H new ATOM 0 HB2 HIS A 349 28.993 5.352 10.692 1.00 0.00 H new ATOM 0 HB3 HIS A 349 29.994 4.630 9.448 1.00 0.00 H new ATOM 0 HD2 HIS A 349 28.054 2.377 8.164 1.00 0.00 H new ATOM 0 HE1 HIS A 349 25.083 5.370 7.980 1.00 0.00 H new ATOM 0 HE2 HIS A 349 25.761 3.072 7.072 1.00 0.00 H new ATOM 220 N LEU A 350 27.334 1.955 11.555 1.00 0.00 N ATOM 221 CA LEU A 350 26.140 1.642 12.335 1.00 0.00 C ATOM 222 C LEU A 350 26.171 0.188 12.798 1.00 0.00 C ATOM 223 O LEU A 350 25.160 -0.511 12.742 1.00 0.00 O ATOM 224 CB LEU A 350 24.888 1.880 11.491 1.00 0.00 C ATOM 225 CG LEU A 350 24.844 3.340 11.034 1.00 0.00 C ATOM 226 CD1 LEU A 350 23.660 3.543 10.087 1.00 0.00 C ATOM 227 CD2 LEU A 350 24.687 4.267 12.246 1.00 0.00 C ATOM 0 H LEU A 350 27.530 1.298 10.800 1.00 0.00 H new ATOM 0 HA LEU A 350 26.119 2.293 13.209 1.00 0.00 H new ATOM 0 HB2 LEU A 350 24.890 1.218 10.625 1.00 0.00 H new ATOM 0 HB3 LEU A 350 23.996 1.643 12.071 1.00 0.00 H new ATOM 0 HG LEU A 350 25.774 3.578 10.518 1.00 0.00 H new ATOM 0 HD11 LEU A 350 23.629 4.583 9.761 1.00 0.00 H new ATOM 0 HD12 LEU A 350 23.773 2.894 9.219 1.00 0.00 H new ATOM 0 HD13 LEU A 350 22.733 3.297 10.605 1.00 0.00 H new ATOM 0 HD21 LEU A 350 24.657 5.303 11.910 1.00 0.00 H new ATOM 0 HD22 LEU A 350 23.761 4.028 12.769 1.00 0.00 H new ATOM 0 HD23 LEU A 350 25.531 4.129 12.921 1.00 0.00 H new ATOM 239 N SER A 351 27.337 -0.259 13.250 1.00 0.00 N ATOM 240 CA SER A 351 27.488 -1.634 13.717 1.00 0.00 C ATOM 241 C SER A 351 26.279 -2.055 14.545 1.00 0.00 C ATOM 242 O SER A 351 26.130 -1.647 15.697 1.00 0.00 O ATOM 243 CB SER A 351 28.757 -1.764 14.558 1.00 0.00 C ATOM 244 OG SER A 351 28.702 -0.841 15.638 1.00 0.00 O ATOM 0 H SER A 351 28.186 0.304 13.303 1.00 0.00 H new ATOM 0 HA SER A 351 27.562 -2.287 12.847 1.00 0.00 H new ATOM 0 HB2 SER A 351 28.852 -2.781 14.938 1.00 0.00 H new ATOM 0 HB3 SER A 351 29.636 -1.570 13.943 1.00 0.00 H new ATOM 0 HG SER A 351 27.790 -0.809 15.995 1.00 0.00 H new ATOM 250 N GLY A 352 25.417 -2.873 13.948 1.00 0.00 N ATOM 251 CA GLY A 352 24.221 -3.343 14.635 1.00 0.00 C ATOM 252 C GLY A 352 23.014 -3.248 13.714 1.00 0.00 C ATOM 253 O GLY A 352 22.249 -4.202 13.573 1.00 0.00 O ATOM 0 H GLY A 352 25.524 -3.222 12.996 1.00 0.00 H new ATOM 0 HA2 GLY A 352 24.360 -4.375 14.958 1.00 0.00 H new ATOM 0 HA3 GLY A 352 24.051 -2.748 15.532 1.00 0.00 H new ATOM 257 N ILE A 353 22.860 -2.093 13.080 1.00 0.00 N ATOM 258 CA ILE A 353 21.753 -1.878 12.161 1.00 0.00 C ATOM 259 C ILE A 353 22.166 -2.270 10.746 1.00 0.00 C ATOM 260 O ILE A 353 21.384 -2.847 9.994 1.00 0.00 O ATOM 261 CB ILE A 353 21.337 -0.407 12.182 1.00 0.00 C ATOM 262 CG1 ILE A 353 20.878 -0.029 13.592 1.00 0.00 C ATOM 263 CG2 ILE A 353 20.189 -0.185 11.196 1.00 0.00 C ATOM 264 CD1 ILE A 353 21.541 1.284 14.010 1.00 0.00 C ATOM 0 H ILE A 353 23.486 -1.294 13.185 1.00 0.00 H new ATOM 0 HA ILE A 353 20.911 -2.496 12.474 1.00 0.00 H new ATOM 0 HB ILE A 353 22.185 0.214 11.895 1.00 0.00 H new ATOM 0 HG12 ILE A 353 19.793 0.075 13.617 1.00 0.00 H new ATOM 0 HG13 ILE A 353 21.139 -0.820 14.295 1.00 0.00 H new ATOM 0 HG21 ILE A 353 19.893 0.864 11.212 1.00 0.00 H new ATOM 0 HG22 ILE A 353 20.515 -0.455 10.191 1.00 0.00 H new ATOM 0 HG23 ILE A 353 19.339 -0.806 11.481 1.00 0.00 H new ATOM 0 HD11 ILE A 353 21.214 1.553 15.014 1.00 0.00 H new ATOM 0 HD12 ILE A 353 22.624 1.164 14.001 1.00 0.00 H new ATOM 0 HD13 ILE A 353 21.258 2.073 13.313 1.00 0.00 H new ATOM 276 N MET A 354 23.407 -1.950 10.397 1.00 0.00 N ATOM 277 CA MET A 354 23.935 -2.264 9.076 1.00 0.00 C ATOM 278 C MET A 354 24.196 -3.759 8.938 1.00 0.00 C ATOM 279 O MET A 354 24.199 -4.301 7.833 1.00 0.00 O ATOM 280 CB MET A 354 25.238 -1.501 8.843 1.00 0.00 C ATOM 281 CG MET A 354 26.297 -1.990 9.833 1.00 0.00 C ATOM 282 SD MET A 354 27.131 -3.445 9.151 1.00 0.00 S ATOM 283 CE MET A 354 28.061 -3.892 10.637 1.00 0.00 C ATOM 0 H MET A 354 24.066 -1.473 11.012 1.00 0.00 H new ATOM 0 HA MET A 354 23.195 -1.966 8.333 1.00 0.00 H new ATOM 0 HB2 MET A 354 25.583 -1.652 7.820 1.00 0.00 H new ATOM 0 HB3 MET A 354 25.073 -0.431 8.969 1.00 0.00 H new ATOM 0 HG2 MET A 354 27.022 -1.199 10.027 1.00 0.00 H new ATOM 0 HG3 MET A 354 25.832 -2.238 10.787 1.00 0.00 H new ATOM 0 HE1 MET A 354 28.546 -4.857 10.487 1.00 0.00 H new ATOM 0 HE2 MET A 354 28.818 -3.133 10.835 1.00 0.00 H new ATOM 0 HE3 MET A 354 27.381 -3.956 11.486 1.00 0.00 H new ATOM 293 N ALA A 355 24.416 -4.416 10.068 1.00 0.00 N ATOM 294 CA ALA A 355 24.682 -5.848 10.073 1.00 0.00 C ATOM 295 C ALA A 355 23.396 -6.623 9.827 1.00 0.00 C ATOM 296 O ALA A 355 23.429 -7.803 9.476 1.00 0.00 O ATOM 297 CB ALA A 355 25.283 -6.261 11.417 1.00 0.00 C ATOM 0 H ALA A 355 24.416 -3.982 10.991 1.00 0.00 H new ATOM 0 HA ALA A 355 25.390 -6.075 9.276 1.00 0.00 H new ATOM 0 HB1 ALA A 355 25.479 -7.333 11.414 1.00 0.00 H new ATOM 0 HB2 ALA A 355 26.216 -5.722 11.579 1.00 0.00 H new ATOM 0 HB3 ALA A 355 24.582 -6.023 12.217 1.00 0.00 H new ATOM 303 N LEU A 356 22.266 -5.946 10.013 1.00 0.00 N ATOM 304 CA LEU A 356 20.965 -6.570 9.809 1.00 0.00 C ATOM 305 C LEU A 356 20.183 -5.830 8.730 1.00 0.00 C ATOM 306 O LEU A 356 19.125 -6.290 8.301 1.00 0.00 O ATOM 307 CB LEU A 356 20.178 -6.576 11.123 1.00 0.00 C ATOM 308 CG LEU A 356 19.950 -5.135 11.604 1.00 0.00 C ATOM 309 CD1 LEU A 356 18.814 -4.456 10.818 1.00 0.00 C ATOM 310 CD2 LEU A 356 19.589 -5.151 13.091 1.00 0.00 C ATOM 0 H LEU A 356 22.226 -4.969 10.304 1.00 0.00 H new ATOM 0 HA LEU A 356 21.117 -7.598 9.481 1.00 0.00 H new ATOM 0 HB2 LEU A 356 19.220 -7.077 10.981 1.00 0.00 H new ATOM 0 HB3 LEU A 356 20.723 -7.139 11.881 1.00 0.00 H new ATOM 0 HG LEU A 356 20.868 -4.571 11.439 1.00 0.00 H new ATOM 0 HD11 LEU A 356 18.678 -3.438 11.182 1.00 0.00 H new ATOM 0 HD12 LEU A 356 19.069 -4.431 9.758 1.00 0.00 H new ATOM 0 HD13 LEU A 356 17.890 -5.017 10.956 1.00 0.00 H new ATOM 0 HD21 LEU A 356 19.426 -4.130 13.437 1.00 0.00 H new ATOM 0 HD22 LEU A 356 18.680 -5.733 13.238 1.00 0.00 H new ATOM 0 HD23 LEU A 356 20.404 -5.601 13.658 1.00 0.00 H new ATOM 322 N ILE A 357 20.714 -4.683 8.295 1.00 0.00 N ATOM 323 CA ILE A 357 20.057 -3.887 7.254 1.00 0.00 C ATOM 324 C ILE A 357 19.421 -4.807 6.219 1.00 0.00 C ATOM 325 O ILE A 357 18.290 -4.588 5.786 1.00 0.00 O ATOM 326 CB ILE A 357 21.082 -2.950 6.575 1.00 0.00 C ATOM 327 CG1 ILE A 357 20.870 -1.517 7.092 1.00 0.00 C ATOM 328 CG2 ILE A 357 20.919 -2.968 5.041 1.00 0.00 C ATOM 329 CD1 ILE A 357 21.949 -0.586 6.528 1.00 0.00 C ATOM 0 H ILE A 357 21.588 -4.288 8.643 1.00 0.00 H new ATOM 0 HA ILE A 357 19.277 -3.279 7.713 1.00 0.00 H new ATOM 0 HB ILE A 357 22.086 -3.298 6.818 1.00 0.00 H new ATOM 0 HG12 ILE A 357 19.882 -1.160 6.800 1.00 0.00 H new ATOM 0 HG13 ILE A 357 20.904 -1.507 8.181 1.00 0.00 H new ATOM 0 HG21 ILE A 357 21.653 -2.300 4.589 1.00 0.00 H new ATOM 0 HG22 ILE A 357 21.074 -3.981 4.670 1.00 0.00 H new ATOM 0 HG23 ILE A 357 19.915 -2.635 4.778 1.00 0.00 H new ATOM 0 HD11 ILE A 357 21.788 0.425 6.901 1.00 0.00 H new ATOM 0 HD12 ILE A 357 22.932 -0.936 6.842 1.00 0.00 H new ATOM 0 HD13 ILE A 357 21.895 -0.584 5.439 1.00 0.00 H new ATOM 341 N ALA A 358 20.165 -5.833 5.825 1.00 0.00 N ATOM 342 CA ALA A 358 19.676 -6.783 4.833 1.00 0.00 C ATOM 343 C ALA A 358 18.966 -7.951 5.508 1.00 0.00 C ATOM 344 O ALA A 358 18.154 -8.639 4.889 1.00 0.00 O ATOM 345 CB ALA A 358 20.843 -7.305 3.995 1.00 0.00 C ATOM 0 H ALA A 358 21.103 -6.028 6.174 1.00 0.00 H new ATOM 0 HA ALA A 358 18.964 -6.270 4.186 1.00 0.00 H new ATOM 0 HB1 ALA A 358 20.471 -8.014 3.256 1.00 0.00 H new ATOM 0 HB2 ALA A 358 21.327 -6.471 3.487 1.00 0.00 H new ATOM 0 HB3 ALA A 358 21.564 -7.802 4.644 1.00 0.00 H new ATOM 351 N SER A 359 19.278 -8.171 6.779 1.00 0.00 N ATOM 352 CA SER A 359 18.667 -9.260 7.530 1.00 0.00 C ATOM 353 C SER A 359 17.406 -8.783 8.243 1.00 0.00 C ATOM 354 O SER A 359 16.761 -9.548 8.961 1.00 0.00 O ATOM 355 CB SER A 359 19.662 -9.805 8.554 1.00 0.00 C ATOM 356 OG SER A 359 19.366 -9.259 9.833 1.00 0.00 O ATOM 0 H SER A 359 19.947 -7.613 7.309 1.00 0.00 H new ATOM 0 HA SER A 359 18.393 -10.050 6.831 1.00 0.00 H new ATOM 0 HB2 SER A 359 19.607 -10.893 8.589 1.00 0.00 H new ATOM 0 HB3 SER A 359 20.680 -9.547 8.262 1.00 0.00 H new ATOM 0 HG SER A 359 20.001 -9.608 10.493 1.00 0.00 H new ATOM 362 N GLY A 360 17.062 -7.514 8.043 1.00 0.00 N ATOM 363 CA GLY A 360 15.877 -6.943 8.675 1.00 0.00 C ATOM 364 C GLY A 360 15.075 -6.110 7.682 1.00 0.00 C ATOM 365 O GLY A 360 14.635 -5.004 7.998 1.00 0.00 O ATOM 0 H GLY A 360 17.583 -6.865 7.453 1.00 0.00 H new ATOM 0 HA2 GLY A 360 15.252 -7.742 9.073 1.00 0.00 H new ATOM 0 HA3 GLY A 360 16.175 -6.321 9.519 1.00 0.00 H new ATOM 369 N VAL A 361 14.885 -6.647 6.482 1.00 0.00 N ATOM 370 CA VAL A 361 14.132 -5.945 5.452 1.00 0.00 C ATOM 371 C VAL A 361 13.885 -6.856 4.255 1.00 0.00 C ATOM 372 O VAL A 361 12.795 -6.860 3.683 1.00 0.00 O ATOM 373 CB VAL A 361 14.894 -4.695 5.005 1.00 0.00 C ATOM 374 CG1 VAL A 361 16.067 -5.099 4.109 1.00 0.00 C ATOM 375 CG2 VAL A 361 13.950 -3.777 4.225 1.00 0.00 C ATOM 0 H VAL A 361 15.240 -7.561 6.200 1.00 0.00 H new ATOM 0 HA VAL A 361 13.170 -5.648 5.869 1.00 0.00 H new ATOM 0 HB VAL A 361 15.274 -4.170 5.882 1.00 0.00 H new ATOM 0 HG11 VAL A 361 16.607 -4.207 3.793 1.00 0.00 H new ATOM 0 HG12 VAL A 361 16.740 -5.753 4.663 1.00 0.00 H new ATOM 0 HG13 VAL A 361 15.690 -5.625 3.232 1.00 0.00 H new ATOM 0 HG21 VAL A 361 14.491 -2.886 3.906 1.00 0.00 H new ATOM 0 HG22 VAL A 361 13.570 -4.304 3.350 1.00 0.00 H new ATOM 0 HG23 VAL A 361 13.116 -3.486 4.863 1.00 0.00 H new ATOM 385 N VAL A 362 14.904 -7.629 3.886 1.00 0.00 N ATOM 386 CA VAL A 362 14.794 -8.548 2.758 1.00 0.00 C ATOM 387 C VAL A 362 14.380 -7.804 1.491 1.00 0.00 C ATOM 388 O VAL A 362 13.786 -6.728 1.555 1.00 0.00 O ATOM 389 CB VAL A 362 13.770 -9.642 3.076 1.00 0.00 C ATOM 390 CG1 VAL A 362 13.406 -10.396 1.795 1.00 0.00 C ATOM 391 CG2 VAL A 362 14.374 -10.622 4.085 1.00 0.00 C ATOM 0 H VAL A 362 15.812 -7.637 4.351 1.00 0.00 H new ATOM 0 HA VAL A 362 15.770 -9.003 2.588 1.00 0.00 H new ATOM 0 HB VAL A 362 12.873 -9.187 3.495 1.00 0.00 H new ATOM 0 HG11 VAL A 362 12.677 -11.173 2.025 1.00 0.00 H new ATOM 0 HG12 VAL A 362 12.979 -9.701 1.072 1.00 0.00 H new ATOM 0 HG13 VAL A 362 14.302 -10.852 1.374 1.00 0.00 H new ATOM 0 HG21 VAL A 362 13.648 -11.402 4.314 1.00 0.00 H new ATOM 0 HG22 VAL A 362 15.271 -11.074 3.661 1.00 0.00 H new ATOM 0 HG23 VAL A 362 14.634 -10.089 4.999 1.00 0.00 H new ATOM 401 N MET A 363 14.703 -8.383 0.339 1.00 0.00 N ATOM 402 CA MET A 363 14.362 -7.765 -0.937 1.00 0.00 C ATOM 403 C MET A 363 13.853 -8.814 -1.921 1.00 0.00 C ATOM 404 O MET A 363 14.320 -9.953 -1.925 1.00 0.00 O ATOM 405 CB MET A 363 15.589 -7.065 -1.524 1.00 0.00 C ATOM 406 CG MET A 363 16.245 -6.198 -0.447 1.00 0.00 C ATOM 407 SD MET A 363 17.659 -5.320 -1.160 1.00 0.00 S ATOM 408 CE MET A 363 18.825 -5.637 0.187 1.00 0.00 C ATOM 0 H MET A 363 15.197 -9.272 0.263 1.00 0.00 H new ATOM 0 HA MET A 363 13.574 -7.032 -0.765 1.00 0.00 H new ATOM 0 HB2 MET A 363 16.300 -7.804 -1.894 1.00 0.00 H new ATOM 0 HB3 MET A 363 15.297 -6.449 -2.374 1.00 0.00 H new ATOM 0 HG2 MET A 363 15.523 -5.485 -0.049 1.00 0.00 H new ATOM 0 HG3 MET A 363 16.572 -6.820 0.387 1.00 0.00 H new ATOM 0 HE1 MET A 363 19.785 -5.176 -0.046 1.00 0.00 H new ATOM 0 HE2 MET A 363 18.435 -5.214 1.113 1.00 0.00 H new ATOM 0 HE3 MET A 363 18.959 -6.712 0.307 1.00 0.00 H new ATOM 418 N ARG A 364 12.894 -8.422 -2.754 1.00 0.00 N ATOM 419 CA ARG A 364 12.329 -9.338 -3.739 1.00 0.00 C ATOM 420 C ARG A 364 11.417 -8.592 -4.705 1.00 0.00 C ATOM 421 O ARG A 364 10.268 -8.978 -4.917 1.00 0.00 O ATOM 422 CB ARG A 364 11.541 -10.442 -3.033 1.00 0.00 C ATOM 423 CG ARG A 364 10.554 -9.815 -2.047 1.00 0.00 C ATOM 424 CD ARG A 364 9.142 -10.315 -2.354 1.00 0.00 C ATOM 425 NE ARG A 364 8.210 -9.855 -1.330 1.00 0.00 N ATOM 426 CZ ARG A 364 7.017 -10.421 -1.184 1.00 0.00 C ATOM 427 NH1 ARG A 364 6.660 -11.405 -1.964 1.00 0.00 N ATOM 428 NH2 ARG A 364 6.200 -9.994 -0.260 1.00 0.00 N ATOM 0 H ARG A 364 12.494 -7.484 -2.767 1.00 0.00 H new ATOM 0 HA ARG A 364 13.147 -9.783 -4.305 1.00 0.00 H new ATOM 0 HB2 ARG A 364 11.005 -11.046 -3.765 1.00 0.00 H new ATOM 0 HB3 ARG A 364 12.223 -11.110 -2.506 1.00 0.00 H new ATOM 0 HG2 ARG A 364 10.829 -10.075 -1.025 1.00 0.00 H new ATOM 0 HG3 ARG A 364 10.591 -8.728 -2.120 1.00 0.00 H new ATOM 0 HD2 ARG A 364 8.825 -9.954 -3.333 1.00 0.00 H new ATOM 0 HD3 ARG A 364 9.136 -11.404 -2.399 1.00 0.00 H new ATOM 0 HE ARG A 364 8.479 -9.086 -0.716 1.00 0.00 H new ATOM 0 HH11 ARG A 364 7.297 -11.740 -2.686 1.00 0.00 H new ATOM 0 HH12 ARG A 364 5.744 -11.839 -1.851 1.00 0.00 H new ATOM 0 HH21 ARG A 364 6.477 -9.225 0.350 1.00 0.00 H new ATOM 0 HH22 ARG A 364 5.284 -10.429 -0.148 1.00 0.00 H new ATOM 442 N PRO A 365 11.915 -7.538 -5.290 1.00 0.00 N ATOM 443 CA PRO A 365 11.142 -6.710 -6.263 1.00 0.00 C ATOM 444 C PRO A 365 10.776 -7.496 -7.519 1.00 0.00 C ATOM 445 O PRO A 365 9.640 -7.440 -7.991 1.00 0.00 O ATOM 446 CB PRO A 365 12.093 -5.558 -6.603 1.00 0.00 C ATOM 447 CG PRO A 365 13.456 -6.050 -6.250 1.00 0.00 C ATOM 448 CD PRO A 365 13.273 -7.018 -5.088 1.00 0.00 C ATOM 0 HA PRO A 365 10.192 -6.374 -5.847 1.00 0.00 H new ATOM 0 HB2 PRO A 365 12.031 -5.297 -7.659 1.00 0.00 H new ATOM 0 HB3 PRO A 365 11.841 -4.661 -6.038 1.00 0.00 H new ATOM 0 HG2 PRO A 365 13.922 -6.547 -7.101 1.00 0.00 H new ATOM 0 HG3 PRO A 365 14.107 -5.223 -5.968 1.00 0.00 H new ATOM 0 HD2 PRO A 365 14.016 -7.815 -5.108 1.00 0.00 H new ATOM 0 HD3 PRO A 365 13.372 -6.515 -4.126 1.00 0.00 H new ATOM 456 N LYS A 366 11.747 -8.227 -8.056 1.00 0.00 N ATOM 457 CA LYS A 366 11.519 -9.020 -9.258 1.00 0.00 C ATOM 458 C LYS A 366 11.048 -8.132 -10.404 1.00 0.00 C ATOM 459 O LYS A 366 10.074 -8.450 -11.088 1.00 0.00 O ATOM 460 CB LYS A 366 10.472 -10.101 -8.982 1.00 0.00 C ATOM 461 CG LYS A 366 10.859 -10.878 -7.721 1.00 0.00 C ATOM 462 CD LYS A 366 9.805 -11.952 -7.439 1.00 0.00 C ATOM 463 CE LYS A 366 8.696 -11.365 -6.564 1.00 0.00 C ATOM 464 NZ LYS A 366 9.067 -11.510 -5.128 1.00 0.00 N ATOM 0 H LYS A 366 12.694 -8.287 -7.681 1.00 0.00 H new ATOM 0 HA LYS A 366 12.460 -9.492 -9.542 1.00 0.00 H new ATOM 0 HB2 LYS A 366 9.490 -9.646 -8.854 1.00 0.00 H new ATOM 0 HB3 LYS A 366 10.401 -10.779 -9.832 1.00 0.00 H new ATOM 0 HG2 LYS A 366 11.838 -11.339 -7.851 1.00 0.00 H new ATOM 0 HG3 LYS A 366 10.937 -10.199 -6.872 1.00 0.00 H new ATOM 0 HD2 LYS A 366 9.387 -12.320 -8.376 1.00 0.00 H new ATOM 0 HD3 LYS A 366 10.264 -12.804 -6.938 1.00 0.00 H new ATOM 0 HE2 LYS A 366 8.545 -10.313 -6.807 1.00 0.00 H new ATOM 0 HE3 LYS A 366 7.754 -11.876 -6.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 366 8.207 -11.640 -4.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 366 9.688 -12.336 -5.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 366 9.566 -10.655 -4.810 1.00 0.00 H new ATOM 478 N LYS A 367 11.743 -7.019 -10.610 1.00 0.00 N ATOM 479 CA LYS A 367 11.385 -6.092 -11.677 1.00 0.00 C ATOM 480 C LYS A 367 9.915 -5.699 -11.574 1.00 0.00 C ATOM 481 O LYS A 367 9.073 -6.232 -12.298 1.00 0.00 O ATOM 482 CB LYS A 367 11.650 -6.736 -13.039 1.00 0.00 C ATOM 483 CG LYS A 367 13.157 -6.802 -13.288 1.00 0.00 C ATOM 484 CD LYS A 367 13.425 -7.491 -14.629 1.00 0.00 C ATOM 485 CE LYS A 367 14.887 -7.936 -14.693 1.00 0.00 C ATOM 486 NZ LYS A 367 15.398 -7.762 -16.081 1.00 0.00 N ATOM 0 H LYS A 367 12.552 -6.738 -10.056 1.00 0.00 H new ATOM 0 HA LYS A 367 11.997 -5.196 -11.575 1.00 0.00 H new ATOM 0 HB2 LYS A 367 11.222 -7.738 -13.069 1.00 0.00 H new ATOM 0 HB3 LYS A 367 11.166 -6.159 -13.826 1.00 0.00 H new ATOM 0 HG2 LYS A 367 13.580 -5.797 -13.293 1.00 0.00 H new ATOM 0 HG3 LYS A 367 13.646 -7.349 -12.482 1.00 0.00 H new ATOM 0 HD2 LYS A 367 12.767 -8.352 -14.745 1.00 0.00 H new ATOM 0 HD3 LYS A 367 13.206 -6.809 -15.450 1.00 0.00 H new ATOM 0 HE2 LYS A 367 15.487 -7.350 -13.997 1.00 0.00 H new ATOM 0 HE3 LYS A 367 14.974 -8.979 -14.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 367 16.392 -8.064 -16.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 367 14.831 -8.339 -16.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 367 15.328 -6.761 -16.354 1.00 0.00 H new HETATM 500 N NH2 A 368 9.552 -4.790 -10.712 1.00 0.00 N TER 503 NH2 A 368