USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=8 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 165:sc= -5.57! USER MOD Single : A 340 MET CE :methyl 149:sc= -0.938 (180deg=-3.6!) USER MOD Single : A 342 TYR OH : rot 180:sc= 0 USER MOD Single : A 344 SER OG : rot -30:sc= 0.542 USER MOD Single : A 349 HIS : no HD1:sc= -3.17 K(o=-3.2,f=-1.3) USER MOD Single : A 351 SER OG : rot 180:sc= 0 USER MOD Single : A 354 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 359 SER OG : rot 180:sc= -0.0118 USER MOD Single : A 363 MET CE :methyl -163:sc= -0.0162 (180deg=-0.575) USER MOD Single : A 366 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 367 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 336 37.693 9.293 -6.658 1.00 0.00 C HETATM 2 O ACE A 336 38.643 8.853 -6.012 1.00 0.00 O HETATM 3 CH3 ACE A 336 37.860 9.686 -8.122 1.00 0.00 C HETATM 0 H1 ACE A 336 37.189 9.087 -8.738 1.00 0.00 H new HETATM 0 H2 ACE A 336 37.620 10.742 -8.245 1.00 0.00 H new HETATM 0 H3 ACE A 336 38.890 9.510 -8.431 1.00 0.00 H new ATOM 7 N LYS A 337 36.479 9.459 -6.140 1.00 0.00 N ATOM 8 CA LYS A 337 36.203 9.122 -4.748 1.00 0.00 C ATOM 9 C LYS A 337 34.705 9.196 -4.450 1.00 0.00 C ATOM 10 O LYS A 337 34.303 9.369 -3.299 1.00 0.00 O ATOM 11 CB LYS A 337 36.972 10.070 -3.814 1.00 0.00 C ATOM 12 CG LYS A 337 36.339 11.471 -3.813 1.00 0.00 C ATOM 13 CD LYS A 337 36.166 11.976 -5.248 1.00 0.00 C ATOM 14 CE LYS A 337 35.942 13.488 -5.232 1.00 0.00 C ATOM 15 NZ LYS A 337 37.230 14.186 -5.507 1.00 0.00 N ATOM 0 H LYS A 337 35.678 9.821 -6.658 1.00 0.00 H new ATOM 0 HA LYS A 337 36.534 8.098 -4.575 1.00 0.00 H new ATOM 0 HB2 LYS A 337 36.974 9.667 -2.801 1.00 0.00 H new ATOM 0 HB3 LYS A 337 38.012 10.137 -4.133 1.00 0.00 H new ATOM 0 HG2 LYS A 337 35.372 11.440 -3.312 1.00 0.00 H new ATOM 0 HG3 LYS A 337 36.968 12.161 -3.250 1.00 0.00 H new ATOM 0 HD2 LYS A 337 37.050 11.735 -5.839 1.00 0.00 H new ATOM 0 HD3 LYS A 337 35.320 11.477 -5.721 1.00 0.00 H new ATOM 0 HE2 LYS A 337 35.200 13.764 -5.981 1.00 0.00 H new ATOM 0 HE3 LYS A 337 35.548 13.797 -4.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 337 37.077 15.215 -5.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 337 37.925 13.932 -4.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 337 37.588 13.899 -6.441 1.00 0.00 H new ATOM 29 N SER A 338 33.885 9.064 -5.492 1.00 0.00 N ATOM 30 CA SER A 338 32.433 9.122 -5.329 1.00 0.00 C ATOM 31 C SER A 338 31.785 7.786 -5.682 1.00 0.00 C ATOM 32 O SER A 338 30.972 7.707 -6.603 1.00 0.00 O ATOM 33 CB SER A 338 31.857 10.219 -6.224 1.00 0.00 C ATOM 34 OG SER A 338 30.556 10.563 -5.764 1.00 0.00 O ATOM 0 H SER A 338 34.198 8.917 -6.452 1.00 0.00 H new ATOM 0 HA SER A 338 32.217 9.344 -4.284 1.00 0.00 H new ATOM 0 HB2 SER A 338 32.505 11.095 -6.208 1.00 0.00 H new ATOM 0 HB3 SER A 338 31.811 9.875 -7.257 1.00 0.00 H new ATOM 0 HG SER A 338 30.183 11.267 -6.334 1.00 0.00 H new ATOM 40 N TYR A 339 32.139 6.740 -4.941 1.00 0.00 N ATOM 41 CA TYR A 339 31.571 5.418 -5.184 1.00 0.00 C ATOM 42 C TYR A 339 32.180 4.381 -4.229 1.00 0.00 C ATOM 43 O TYR A 339 31.895 4.399 -3.032 1.00 0.00 O ATOM 44 CB TYR A 339 31.781 5.016 -6.655 1.00 0.00 C ATOM 45 CG TYR A 339 33.016 5.690 -7.213 1.00 0.00 C ATOM 46 CD1 TYR A 339 34.158 5.861 -6.420 1.00 0.00 C ATOM 47 CD2 TYR A 339 33.008 6.152 -8.535 1.00 0.00 C ATOM 48 CE1 TYR A 339 35.289 6.493 -6.947 1.00 0.00 C ATOM 49 CE2 TYR A 339 34.140 6.784 -9.063 1.00 0.00 C ATOM 50 CZ TYR A 339 35.281 6.955 -8.269 1.00 0.00 C ATOM 51 OH TYR A 339 36.397 7.577 -8.790 1.00 0.00 O ATOM 0 H TYR A 339 32.810 6.781 -4.174 1.00 0.00 H new ATOM 0 HA TYR A 339 30.499 5.453 -4.990 1.00 0.00 H new ATOM 0 HB2 TYR A 339 31.883 3.934 -6.732 1.00 0.00 H new ATOM 0 HB3 TYR A 339 30.908 5.297 -7.244 1.00 0.00 H new ATOM 0 HD1 TYR A 339 34.165 5.504 -5.401 1.00 0.00 H new ATOM 0 HD2 TYR A 339 32.128 6.021 -9.147 1.00 0.00 H new ATOM 0 HE1 TYR A 339 36.169 6.625 -6.334 1.00 0.00 H new ATOM 0 HE2 TYR A 339 34.133 7.140 -10.083 1.00 0.00 H new ATOM 0 HH TYR A 339 36.322 7.619 -9.766 1.00 0.00 H new ATOM 61 N MET A 340 33.017 3.485 -4.750 1.00 0.00 N ATOM 62 CA MET A 340 33.642 2.462 -3.918 1.00 0.00 C ATOM 63 C MET A 340 34.503 3.106 -2.839 1.00 0.00 C ATOM 64 O MET A 340 35.074 2.420 -1.992 1.00 0.00 O ATOM 65 CB MET A 340 34.509 1.546 -4.784 1.00 0.00 C ATOM 66 CG MET A 340 35.746 2.314 -5.258 1.00 0.00 C ATOM 67 SD MET A 340 36.134 1.843 -6.962 1.00 0.00 S ATOM 68 CE MET A 340 36.406 3.514 -7.604 1.00 0.00 C ATOM 0 H MET A 340 33.275 3.447 -5.736 1.00 0.00 H new ATOM 0 HA MET A 340 32.857 1.876 -3.441 1.00 0.00 H new ATOM 0 HB2 MET A 340 34.810 0.667 -4.214 1.00 0.00 H new ATOM 0 HB3 MET A 340 33.938 1.190 -5.641 1.00 0.00 H new ATOM 0 HG2 MET A 340 35.566 3.387 -5.198 1.00 0.00 H new ATOM 0 HG3 MET A 340 36.593 2.097 -4.608 1.00 0.00 H new ATOM 0 HE1 MET A 340 37.147 3.481 -8.403 1.00 0.00 H new ATOM 0 HE2 MET A 340 35.469 3.911 -7.994 1.00 0.00 H new ATOM 0 HE3 MET A 340 36.766 4.158 -6.802 1.00 0.00 H new ATOM 78 N ALA A 341 34.596 4.427 -2.888 1.00 0.00 N ATOM 79 CA ALA A 341 35.395 5.166 -1.921 1.00 0.00 C ATOM 80 C ALA A 341 34.543 5.647 -0.753 1.00 0.00 C ATOM 81 O ALA A 341 35.014 5.717 0.382 1.00 0.00 O ATOM 82 CB ALA A 341 36.027 6.376 -2.606 1.00 0.00 C ATOM 0 H ALA A 341 34.130 5.008 -3.585 1.00 0.00 H new ATOM 0 HA ALA A 341 36.166 4.499 -1.536 1.00 0.00 H new ATOM 0 HB1 ALA A 341 36.626 6.931 -1.884 1.00 0.00 H new ATOM 0 HB2 ALA A 341 36.664 6.039 -3.424 1.00 0.00 H new ATOM 0 HB3 ALA A 341 35.242 7.022 -3.000 1.00 0.00 H new ATOM 88 N TYR A 342 33.296 6.000 -1.041 1.00 0.00 N ATOM 89 CA TYR A 342 32.401 6.500 -0.009 1.00 0.00 C ATOM 90 C TYR A 342 31.525 5.388 0.569 1.00 0.00 C ATOM 91 O TYR A 342 31.411 5.257 1.788 1.00 0.00 O ATOM 92 CB TYR A 342 31.528 7.614 -0.588 1.00 0.00 C ATOM 93 CG TYR A 342 30.180 7.057 -0.962 1.00 0.00 C ATOM 94 CD1 TYR A 342 29.174 6.938 0.005 1.00 0.00 C ATOM 95 CD2 TYR A 342 29.935 6.651 -2.279 1.00 0.00 C ATOM 96 CE1 TYR A 342 27.924 6.413 -0.346 1.00 0.00 C ATOM 97 CE2 TYR A 342 28.686 6.127 -2.630 1.00 0.00 C ATOM 98 CZ TYR A 342 27.680 6.007 -1.663 1.00 0.00 C ATOM 99 OH TYR A 342 26.448 5.490 -2.009 1.00 0.00 O ATOM 0 H TYR A 342 32.886 5.949 -1.973 1.00 0.00 H new ATOM 0 HA TYR A 342 33.008 6.893 0.806 1.00 0.00 H new ATOM 0 HB2 TYR A 342 31.412 8.415 0.142 1.00 0.00 H new ATOM 0 HB3 TYR A 342 32.009 8.048 -1.464 1.00 0.00 H new ATOM 0 HD1 TYR A 342 29.362 7.251 1.021 1.00 0.00 H new ATOM 0 HD2 TYR A 342 30.711 6.742 -3.025 1.00 0.00 H new ATOM 0 HE1 TYR A 342 27.148 6.321 0.400 1.00 0.00 H new ATOM 0 HE2 TYR A 342 28.498 5.815 -3.647 1.00 0.00 H new ATOM 0 HH TYR A 342 26.446 5.259 -2.961 1.00 0.00 H new ATOM 109 N LEU A 343 30.898 4.592 -0.298 1.00 0.00 N ATOM 110 CA LEU A 343 30.036 3.516 0.181 1.00 0.00 C ATOM 111 C LEU A 343 30.848 2.491 0.963 1.00 0.00 C ATOM 112 O LEU A 343 30.292 1.664 1.685 1.00 0.00 O ATOM 113 CB LEU A 343 29.303 2.836 -0.983 1.00 0.00 C ATOM 114 CG LEU A 343 30.304 2.127 -1.903 1.00 0.00 C ATOM 115 CD1 LEU A 343 30.315 0.624 -1.600 1.00 0.00 C ATOM 116 CD2 LEU A 343 29.887 2.334 -3.363 1.00 0.00 C ATOM 0 H LEU A 343 30.969 4.670 -1.313 1.00 0.00 H new ATOM 0 HA LEU A 343 29.290 3.954 0.844 1.00 0.00 H new ATOM 0 HB2 LEU A 343 28.582 2.116 -0.596 1.00 0.00 H new ATOM 0 HB3 LEU A 343 28.740 3.578 -1.550 1.00 0.00 H new ATOM 0 HG LEU A 343 31.298 2.542 -1.735 1.00 0.00 H new ATOM 0 HD11 LEU A 343 31.028 0.126 -2.257 1.00 0.00 H new ATOM 0 HD12 LEU A 343 30.605 0.464 -0.562 1.00 0.00 H new ATOM 0 HD13 LEU A 343 29.320 0.212 -1.766 1.00 0.00 H new ATOM 0 HD21 LEU A 343 30.597 1.831 -4.019 1.00 0.00 H new ATOM 0 HD22 LEU A 343 28.891 1.919 -3.519 1.00 0.00 H new ATOM 0 HD23 LEU A 343 29.875 3.400 -3.590 1.00 0.00 H new ATOM 128 N SER A 344 32.166 2.560 0.822 1.00 0.00 N ATOM 129 CA SER A 344 33.048 1.641 1.530 1.00 0.00 C ATOM 130 C SER A 344 33.437 2.232 2.880 1.00 0.00 C ATOM 131 O SER A 344 34.210 1.638 3.632 1.00 0.00 O ATOM 132 CB SER A 344 34.305 1.378 0.702 1.00 0.00 C ATOM 133 OG SER A 344 35.067 0.349 1.321 1.00 0.00 O ATOM 0 H SER A 344 32.645 3.237 0.228 1.00 0.00 H new ATOM 0 HA SER A 344 32.522 0.699 1.688 1.00 0.00 H new ATOM 0 HB2 SER A 344 34.032 1.085 -0.312 1.00 0.00 H new ATOM 0 HB3 SER A 344 34.899 2.288 0.622 1.00 0.00 H new ATOM 0 HG SER A 344 34.923 0.373 2.290 1.00 0.00 H new ATOM 139 N ALA A 345 32.895 3.412 3.172 1.00 0.00 N ATOM 140 CA ALA A 345 33.183 4.096 4.429 1.00 0.00 C ATOM 141 C ALA A 345 31.894 4.371 5.197 1.00 0.00 C ATOM 142 O ALA A 345 31.844 5.261 6.046 1.00 0.00 O ATOM 143 CB ALA A 345 33.893 5.419 4.143 1.00 0.00 C ATOM 0 H ALA A 345 32.255 3.913 2.556 1.00 0.00 H new ATOM 0 HA ALA A 345 33.824 3.455 5.034 1.00 0.00 H new ATOM 0 HB1 ALA A 345 34.107 5.928 5.083 1.00 0.00 H new ATOM 0 HB2 ALA A 345 34.827 5.224 3.615 1.00 0.00 H new ATOM 0 HB3 ALA A 345 33.253 6.050 3.527 1.00 0.00 H new ATOM 149 N GLU A 346 30.852 3.606 4.891 1.00 0.00 N ATOM 150 CA GLU A 346 29.567 3.783 5.556 1.00 0.00 C ATOM 151 C GLU A 346 28.781 2.476 5.567 1.00 0.00 C ATOM 152 O GLU A 346 27.612 2.444 5.182 1.00 0.00 O ATOM 153 CB GLU A 346 28.754 4.857 4.835 1.00 0.00 C ATOM 154 CG GLU A 346 28.720 4.545 3.339 1.00 0.00 C ATOM 155 CD GLU A 346 27.279 4.530 2.841 1.00 0.00 C ATOM 156 OE1 GLU A 346 26.621 5.550 2.963 1.00 0.00 O ATOM 157 OE2 GLU A 346 26.856 3.499 2.345 1.00 0.00 O ATOM 0 H GLU A 346 30.871 2.863 4.192 1.00 0.00 H new ATOM 0 HA GLU A 346 29.752 4.091 6.585 1.00 0.00 H new ATOM 0 HB2 GLU A 346 27.740 4.891 5.234 1.00 0.00 H new ATOM 0 HB3 GLU A 346 29.196 5.839 5.004 1.00 0.00 H new ATOM 0 HG2 GLU A 346 29.295 5.291 2.791 1.00 0.00 H new ATOM 0 HG3 GLU A 346 29.189 3.579 3.150 1.00 0.00 H new ATOM 164 N LEU A 347 29.431 1.406 6.009 1.00 0.00 N ATOM 165 CA LEU A 347 28.787 0.098 6.068 1.00 0.00 C ATOM 166 C LEU A 347 28.966 -0.518 7.451 1.00 0.00 C ATOM 167 O LEU A 347 28.500 -1.627 7.714 1.00 0.00 O ATOM 168 CB LEU A 347 29.386 -0.828 5.008 1.00 0.00 C ATOM 169 CG LEU A 347 30.894 -0.949 5.227 1.00 0.00 C ATOM 170 CD1 LEU A 347 31.259 -2.413 5.482 1.00 0.00 C ATOM 171 CD2 LEU A 347 31.631 -0.453 3.980 1.00 0.00 C ATOM 0 H LEU A 347 30.399 1.417 6.331 1.00 0.00 H new ATOM 0 HA LEU A 347 27.722 0.225 5.873 1.00 0.00 H new ATOM 0 HB2 LEU A 347 28.920 -1.812 5.064 1.00 0.00 H new ATOM 0 HB3 LEU A 347 29.183 -0.436 4.011 1.00 0.00 H new ATOM 0 HG LEU A 347 31.184 -0.347 6.088 1.00 0.00 H new ATOM 0 HD11 LEU A 347 32.334 -2.498 5.638 1.00 0.00 H new ATOM 0 HD12 LEU A 347 30.734 -2.770 6.368 1.00 0.00 H new ATOM 0 HD13 LEU A 347 30.968 -3.016 4.621 1.00 0.00 H new ATOM 0 HD21 LEU A 347 32.707 -0.539 4.135 1.00 0.00 H new ATOM 0 HD22 LEU A 347 31.339 -1.056 3.121 1.00 0.00 H new ATOM 0 HD23 LEU A 347 31.373 0.590 3.796 1.00 0.00 H new ATOM 183 N PHE A 348 29.642 0.214 8.329 1.00 0.00 N ATOM 184 CA PHE A 348 29.878 -0.260 9.687 1.00 0.00 C ATOM 185 C PHE A 348 29.710 0.884 10.680 1.00 0.00 C ATOM 186 O PHE A 348 29.774 0.683 11.892 1.00 0.00 O ATOM 187 CB PHE A 348 31.290 -0.835 9.802 1.00 0.00 C ATOM 188 CG PHE A 348 32.168 -0.247 8.720 1.00 0.00 C ATOM 189 CD1 PHE A 348 32.214 1.139 8.535 1.00 0.00 C ATOM 190 CD2 PHE A 348 32.936 -1.089 7.906 1.00 0.00 C ATOM 191 CE1 PHE A 348 33.029 1.684 7.534 1.00 0.00 C ATOM 192 CE2 PHE A 348 33.750 -0.544 6.906 1.00 0.00 C ATOM 193 CZ PHE A 348 33.797 0.842 6.720 1.00 0.00 C ATOM 0 H PHE A 348 30.034 1.133 8.126 1.00 0.00 H new ATOM 0 HA PHE A 348 29.152 -1.040 9.915 1.00 0.00 H new ATOM 0 HB2 PHE A 348 31.706 -0.610 10.784 1.00 0.00 H new ATOM 0 HB3 PHE A 348 31.260 -1.921 9.710 1.00 0.00 H new ATOM 0 HD1 PHE A 348 31.622 1.788 9.163 1.00 0.00 H new ATOM 0 HD2 PHE A 348 32.900 -2.159 8.050 1.00 0.00 H new ATOM 0 HE1 PHE A 348 33.065 2.754 7.390 1.00 0.00 H new ATOM 0 HE2 PHE A 348 34.342 -1.193 6.278 1.00 0.00 H new ATOM 0 HZ PHE A 348 34.425 1.262 5.949 1.00 0.00 H new ATOM 203 N HIS A 349 29.500 2.087 10.153 1.00 0.00 N ATOM 204 CA HIS A 349 29.332 3.264 10.994 1.00 0.00 C ATOM 205 C HIS A 349 28.091 3.134 11.869 1.00 0.00 C ATOM 206 O HIS A 349 27.749 4.052 12.615 1.00 0.00 O ATOM 207 CB HIS A 349 29.212 4.514 10.119 1.00 0.00 C ATOM 208 CG HIS A 349 27.966 4.426 9.280 1.00 0.00 C ATOM 209 ND1 HIS A 349 26.973 5.393 9.329 1.00 0.00 N ATOM 210 CD2 HIS A 349 27.537 3.495 8.367 1.00 0.00 C ATOM 211 CE1 HIS A 349 26.006 5.024 8.470 1.00 0.00 C ATOM 212 NE2 HIS A 349 26.300 3.874 7.857 1.00 0.00 N ATOM 0 H HIS A 349 29.443 2.270 9.151 1.00 0.00 H new ATOM 0 HA HIS A 349 30.206 3.350 11.640 1.00 0.00 H new ATOM 0 HB2 HIS A 349 29.179 5.406 10.744 1.00 0.00 H new ATOM 0 HB3 HIS A 349 30.088 4.607 9.478 1.00 0.00 H new ATOM 0 HD2 HIS A 349 28.078 2.603 8.087 1.00 0.00 H new ATOM 0 HE1 HIS A 349 25.102 5.589 8.297 1.00 0.00 H new ATOM 0 HE2 HIS A 349 25.738 3.380 7.164 1.00 0.00 H new ATOM 220 N LEU A 350 27.420 1.991 11.770 1.00 0.00 N ATOM 221 CA LEU A 350 26.215 1.746 12.548 1.00 0.00 C ATOM 222 C LEU A 350 26.271 0.375 13.211 1.00 0.00 C ATOM 223 O LEU A 350 26.446 0.272 14.416 1.00 0.00 O ATOM 224 CB LEU A 350 24.986 1.815 11.637 1.00 0.00 C ATOM 225 CG LEU A 350 24.858 3.221 11.044 1.00 0.00 C ATOM 226 CD1 LEU A 350 23.727 3.239 10.016 1.00 0.00 C ATOM 227 CD2 LEU A 350 24.552 4.237 12.152 1.00 0.00 C ATOM 0 H LEU A 350 27.692 1.221 11.158 1.00 0.00 H new ATOM 0 HA LEU A 350 26.146 2.511 13.322 1.00 0.00 H new ATOM 0 HB2 LEU A 350 25.073 1.080 10.837 1.00 0.00 H new ATOM 0 HB3 LEU A 350 24.088 1.566 12.203 1.00 0.00 H new ATOM 0 HG LEU A 350 25.799 3.489 10.564 1.00 0.00 H new ATOM 0 HD11 LEU A 350 23.635 4.240 9.593 1.00 0.00 H new ATOM 0 HD12 LEU A 350 23.947 2.528 9.220 1.00 0.00 H new ATOM 0 HD13 LEU A 350 22.791 2.963 10.500 1.00 0.00 H new ATOM 0 HD21 LEU A 350 24.463 5.233 11.718 1.00 0.00 H new ATOM 0 HD22 LEU A 350 23.616 3.970 12.642 1.00 0.00 H new ATOM 0 HD23 LEU A 350 25.359 4.231 12.884 1.00 0.00 H new ATOM 239 N SER A 351 26.106 -0.674 12.419 1.00 0.00 N ATOM 240 CA SER A 351 26.123 -2.035 12.954 1.00 0.00 C ATOM 241 C SER A 351 27.422 -2.337 13.703 1.00 0.00 C ATOM 242 O SER A 351 28.294 -3.038 13.188 1.00 0.00 O ATOM 243 CB SER A 351 25.947 -3.042 11.817 1.00 0.00 C ATOM 244 OG SER A 351 24.559 -3.254 11.590 1.00 0.00 O ATOM 0 H SER A 351 25.960 -0.615 11.411 1.00 0.00 H new ATOM 0 HA SER A 351 25.298 -2.120 13.662 1.00 0.00 H new ATOM 0 HB2 SER A 351 26.423 -2.671 10.910 1.00 0.00 H new ATOM 0 HB3 SER A 351 26.434 -3.984 12.071 1.00 0.00 H new ATOM 0 HG SER A 351 24.441 -3.898 10.861 1.00 0.00 H new ATOM 250 N GLY A 352 27.548 -1.806 14.918 1.00 0.00 N ATOM 251 CA GLY A 352 28.744 -2.028 15.719 1.00 0.00 C ATOM 252 C GLY A 352 29.122 -0.734 16.403 1.00 0.00 C ATOM 253 O GLY A 352 29.556 -0.714 17.555 1.00 0.00 O ATOM 0 H GLY A 352 26.840 -1.223 15.365 1.00 0.00 H new ATOM 0 HA2 GLY A 352 28.563 -2.807 16.460 1.00 0.00 H new ATOM 0 HA3 GLY A 352 29.562 -2.373 15.087 1.00 0.00 H new ATOM 257 N ILE A 353 28.919 0.349 15.674 1.00 0.00 N ATOM 258 CA ILE A 353 29.200 1.674 16.181 1.00 0.00 C ATOM 259 C ILE A 353 27.919 2.285 16.731 1.00 0.00 C ATOM 260 O ILE A 353 27.948 3.251 17.488 1.00 0.00 O ATOM 261 CB ILE A 353 29.727 2.552 15.048 1.00 0.00 C ATOM 262 CG1 ILE A 353 31.023 1.963 14.463 1.00 0.00 C ATOM 263 CG2 ILE A 353 29.980 3.960 15.576 1.00 0.00 C ATOM 264 CD1 ILE A 353 32.061 1.721 15.564 1.00 0.00 C ATOM 0 H ILE A 353 28.557 0.332 14.721 1.00 0.00 H new ATOM 0 HA ILE A 353 29.947 1.609 16.972 1.00 0.00 H new ATOM 0 HB ILE A 353 28.983 2.590 14.253 1.00 0.00 H new ATOM 0 HG12 ILE A 353 30.803 1.025 13.953 1.00 0.00 H new ATOM 0 HG13 ILE A 353 31.432 2.644 13.716 1.00 0.00 H new ATOM 0 HG21 ILE A 353 30.356 4.589 14.769 1.00 0.00 H new ATOM 0 HG22 ILE A 353 29.049 4.378 15.958 1.00 0.00 H new ATOM 0 HG23 ILE A 353 30.716 3.921 16.379 1.00 0.00 H new ATOM 0 HD11 ILE A 353 32.967 1.305 15.124 1.00 0.00 H new ATOM 0 HD12 ILE A 353 32.297 2.665 16.056 1.00 0.00 H new ATOM 0 HD13 ILE A 353 31.658 1.021 16.296 1.00 0.00 H new ATOM 276 N MET A 354 26.796 1.703 16.329 1.00 0.00 N ATOM 277 CA MET A 354 25.488 2.177 16.755 1.00 0.00 C ATOM 278 C MET A 354 25.243 1.843 18.221 1.00 0.00 C ATOM 279 O MET A 354 24.593 2.595 18.947 1.00 0.00 O ATOM 280 CB MET A 354 24.394 1.528 15.911 1.00 0.00 C ATOM 281 CG MET A 354 24.464 0.010 16.072 1.00 0.00 C ATOM 282 SD MET A 354 23.174 -0.538 17.218 1.00 0.00 S ATOM 283 CE MET A 354 21.843 -0.699 16.003 1.00 0.00 C ATOM 0 H MET A 354 26.767 0.897 15.705 1.00 0.00 H new ATOM 0 HA MET A 354 25.464 3.259 16.625 1.00 0.00 H new ATOM 0 HB2 MET A 354 23.415 1.893 16.221 1.00 0.00 H new ATOM 0 HB3 MET A 354 24.518 1.800 14.863 1.00 0.00 H new ATOM 0 HG2 MET A 354 24.335 -0.475 15.104 1.00 0.00 H new ATOM 0 HG3 MET A 354 25.445 -0.281 16.446 1.00 0.00 H new ATOM 0 HE1 MET A 354 20.933 -1.033 16.502 1.00 0.00 H new ATOM 0 HE2 MET A 354 21.664 0.266 15.530 1.00 0.00 H new ATOM 0 HE3 MET A 354 22.129 -1.427 15.244 1.00 0.00 H new ATOM 293 N ALA A 355 25.767 0.697 18.638 1.00 0.00 N ATOM 294 CA ALA A 355 25.608 0.238 20.007 1.00 0.00 C ATOM 295 C ALA A 355 26.428 1.100 20.948 1.00 0.00 C ATOM 296 O ALA A 355 26.312 0.987 22.169 1.00 0.00 O ATOM 297 CB ALA A 355 26.065 -1.217 20.118 1.00 0.00 C ATOM 0 H ALA A 355 26.307 0.068 18.043 1.00 0.00 H new ATOM 0 HA ALA A 355 24.556 0.313 20.284 1.00 0.00 H new ATOM 0 HB1 ALA A 355 25.945 -1.559 21.146 1.00 0.00 H new ATOM 0 HB2 ALA A 355 25.463 -1.839 19.456 1.00 0.00 H new ATOM 0 HB3 ALA A 355 27.114 -1.292 19.831 1.00 0.00 H new ATOM 303 N LEU A 356 27.255 1.964 20.373 1.00 0.00 N ATOM 304 CA LEU A 356 28.088 2.844 21.171 1.00 0.00 C ATOM 305 C LEU A 356 28.047 4.257 20.612 1.00 0.00 C ATOM 306 O LEU A 356 28.638 5.167 21.190 1.00 0.00 O ATOM 307 CB LEU A 356 29.531 2.330 21.210 1.00 0.00 C ATOM 308 CG LEU A 356 30.076 2.198 19.790 1.00 0.00 C ATOM 309 CD1 LEU A 356 30.999 3.379 19.482 1.00 0.00 C ATOM 310 CD2 LEU A 356 30.863 0.891 19.667 1.00 0.00 C ATOM 0 H LEU A 356 27.364 2.071 19.365 1.00 0.00 H new ATOM 0 HA LEU A 356 27.699 2.858 22.189 1.00 0.00 H new ATOM 0 HB2 LEU A 356 30.154 3.014 21.786 1.00 0.00 H new ATOM 0 HB3 LEU A 356 29.568 1.364 21.714 1.00 0.00 H new ATOM 0 HG LEU A 356 29.247 2.193 19.083 1.00 0.00 H new ATOM 0 HD11 LEU A 356 31.387 3.283 18.468 1.00 0.00 H new ATOM 0 HD12 LEU A 356 30.440 4.310 19.570 1.00 0.00 H new ATOM 0 HD13 LEU A 356 31.829 3.386 20.189 1.00 0.00 H new ATOM 0 HD21 LEU A 356 31.253 0.795 18.654 1.00 0.00 H new ATOM 0 HD22 LEU A 356 31.691 0.897 20.375 1.00 0.00 H new ATOM 0 HD23 LEU A 356 30.206 0.049 19.884 1.00 0.00 H new ATOM 322 N ILE A 357 27.339 4.442 19.491 1.00 0.00 N ATOM 323 CA ILE A 357 27.231 5.772 18.890 1.00 0.00 C ATOM 324 C ILE A 357 27.068 6.808 19.994 1.00 0.00 C ATOM 325 O ILE A 357 27.606 7.913 19.915 1.00 0.00 O ATOM 326 CB ILE A 357 26.014 5.826 17.931 1.00 0.00 C ATOM 327 CG1 ILE A 357 26.475 5.833 16.461 1.00 0.00 C ATOM 328 CG2 ILE A 357 25.151 7.075 18.182 1.00 0.00 C ATOM 329 CD1 ILE A 357 27.396 7.025 16.186 1.00 0.00 C ATOM 0 H ILE A 357 26.843 3.703 18.992 1.00 0.00 H new ATOM 0 HA ILE A 357 28.135 5.986 18.319 1.00 0.00 H new ATOM 0 HB ILE A 357 25.417 4.935 18.128 1.00 0.00 H new ATOM 0 HG12 ILE A 357 26.998 4.904 16.235 1.00 0.00 H new ATOM 0 HG13 ILE A 357 25.607 5.879 15.803 1.00 0.00 H new ATOM 0 HG21 ILE A 357 24.307 7.079 17.492 1.00 0.00 H new ATOM 0 HG22 ILE A 357 24.781 7.062 19.207 1.00 0.00 H new ATOM 0 HG23 ILE A 357 25.753 7.970 18.025 1.00 0.00 H new ATOM 0 HD11 ILE A 357 27.709 7.010 15.142 1.00 0.00 H new ATOM 0 HD12 ILE A 357 26.862 7.953 16.391 1.00 0.00 H new ATOM 0 HD13 ILE A 357 28.274 6.962 16.829 1.00 0.00 H new ATOM 341 N ALA A 358 26.311 6.434 21.019 1.00 0.00 N ATOM 342 CA ALA A 358 26.064 7.332 22.143 1.00 0.00 C ATOM 343 C ALA A 358 27.063 7.088 23.272 1.00 0.00 C ATOM 344 O ALA A 358 27.358 7.990 24.056 1.00 0.00 O ATOM 345 CB ALA A 358 24.642 7.130 22.668 1.00 0.00 C ATOM 0 H ALA A 358 25.860 5.522 21.096 1.00 0.00 H new ATOM 0 HA ALA A 358 26.184 8.356 21.790 1.00 0.00 H new ATOM 0 HB1 ALA A 358 24.465 7.803 23.507 1.00 0.00 H new ATOM 0 HB2 ALA A 358 23.927 7.344 21.874 1.00 0.00 H new ATOM 0 HB3 ALA A 358 24.519 6.099 22.999 1.00 0.00 H new ATOM 351 N SER A 359 27.570 5.863 23.356 1.00 0.00 N ATOM 352 CA SER A 359 28.525 5.512 24.402 1.00 0.00 C ATOM 353 C SER A 359 29.959 5.760 23.945 1.00 0.00 C ATOM 354 O SER A 359 30.907 5.484 24.679 1.00 0.00 O ATOM 355 CB SER A 359 28.357 4.041 24.781 1.00 0.00 C ATOM 356 OG SER A 359 29.454 3.297 24.268 1.00 0.00 O ATOM 0 H SER A 359 27.338 5.101 22.718 1.00 0.00 H new ATOM 0 HA SER A 359 28.327 6.143 25.269 1.00 0.00 H new ATOM 0 HB2 SER A 359 28.306 3.936 25.865 1.00 0.00 H new ATOM 0 HB3 SER A 359 27.420 3.654 24.379 1.00 0.00 H new ATOM 0 HG SER A 359 29.351 2.353 24.510 1.00 0.00 H new ATOM 362 N GLY A 360 30.110 6.278 22.729 1.00 0.00 N ATOM 363 CA GLY A 360 31.434 6.555 22.180 1.00 0.00 C ATOM 364 C GLY A 360 31.537 7.994 21.697 1.00 0.00 C ATOM 365 O GLY A 360 32.634 8.525 21.528 1.00 0.00 O ATOM 0 H GLY A 360 29.336 6.513 22.108 1.00 0.00 H new ATOM 0 HA2 GLY A 360 32.193 6.368 22.940 1.00 0.00 H new ATOM 0 HA3 GLY A 360 31.638 5.875 21.353 1.00 0.00 H new ATOM 369 N VAL A 361 30.389 8.613 21.469 1.00 0.00 N ATOM 370 CA VAL A 361 30.354 9.983 20.993 1.00 0.00 C ATOM 371 C VAL A 361 29.123 10.699 21.540 1.00 0.00 C ATOM 372 O VAL A 361 27.989 10.320 21.246 1.00 0.00 O ATOM 373 CB VAL A 361 30.336 9.979 19.460 1.00 0.00 C ATOM 374 CG1 VAL A 361 29.549 11.181 18.927 1.00 0.00 C ATOM 375 CG2 VAL A 361 31.772 10.045 18.932 1.00 0.00 C ATOM 0 H VAL A 361 29.472 8.188 21.606 1.00 0.00 H new ATOM 0 HA VAL A 361 31.239 10.515 21.342 1.00 0.00 H new ATOM 0 HB VAL A 361 29.854 9.062 19.120 1.00 0.00 H new ATOM 0 HG11 VAL A 361 29.548 11.161 17.837 1.00 0.00 H new ATOM 0 HG12 VAL A 361 28.523 11.135 19.292 1.00 0.00 H new ATOM 0 HG13 VAL A 361 30.016 12.104 19.272 1.00 0.00 H new ATOM 0 HG21 VAL A 361 31.759 10.042 17.842 1.00 0.00 H new ATOM 0 HG22 VAL A 361 32.249 10.959 19.287 1.00 0.00 H new ATOM 0 HG23 VAL A 361 32.332 9.181 19.291 1.00 0.00 H new ATOM 385 N VAL A 362 29.355 11.735 22.339 1.00 0.00 N ATOM 386 CA VAL A 362 28.258 12.496 22.922 1.00 0.00 C ATOM 387 C VAL A 362 28.768 13.814 23.497 1.00 0.00 C ATOM 388 O VAL A 362 29.905 13.902 23.960 1.00 0.00 O ATOM 389 CB VAL A 362 27.586 11.680 24.026 1.00 0.00 C ATOM 390 CG1 VAL A 362 28.590 11.418 25.151 1.00 0.00 C ATOM 391 CG2 VAL A 362 26.393 12.462 24.581 1.00 0.00 C ATOM 0 H VAL A 362 30.286 12.065 22.596 1.00 0.00 H new ATOM 0 HA VAL A 362 27.532 12.712 22.138 1.00 0.00 H new ATOM 0 HB VAL A 362 27.242 10.730 23.618 1.00 0.00 H new ATOM 0 HG11 VAL A 362 28.111 10.836 25.938 1.00 0.00 H new ATOM 0 HG12 VAL A 362 29.441 10.863 24.757 1.00 0.00 H new ATOM 0 HG13 VAL A 362 28.934 12.368 25.560 1.00 0.00 H new ATOM 0 HG21 VAL A 362 25.912 11.882 25.369 1.00 0.00 H new ATOM 0 HG22 VAL A 362 26.739 13.412 24.989 1.00 0.00 H new ATOM 0 HG23 VAL A 362 25.677 12.650 23.781 1.00 0.00 H new ATOM 401 N MET A 363 27.919 14.836 23.462 1.00 0.00 N ATOM 402 CA MET A 363 28.294 16.145 23.982 1.00 0.00 C ATOM 403 C MET A 363 27.134 16.767 24.753 1.00 0.00 C ATOM 404 O MET A 363 26.577 16.149 25.659 1.00 0.00 O ATOM 405 CB MET A 363 28.696 17.070 22.832 1.00 0.00 C ATOM 406 CG MET A 363 29.643 16.329 21.886 1.00 0.00 C ATOM 407 SD MET A 363 30.647 17.529 20.976 1.00 0.00 S ATOM 408 CE MET A 363 29.287 18.360 20.120 1.00 0.00 C ATOM 0 H MET A 363 26.974 14.784 23.082 1.00 0.00 H new ATOM 0 HA MET A 363 29.140 16.017 24.658 1.00 0.00 H new ATOM 0 HB2 MET A 363 27.810 17.400 22.291 1.00 0.00 H new ATOM 0 HB3 MET A 363 29.182 17.964 23.223 1.00 0.00 H new ATOM 0 HG2 MET A 363 30.286 15.655 22.452 1.00 0.00 H new ATOM 0 HG3 MET A 363 29.072 15.714 21.190 1.00 0.00 H new ATOM 0 HE1 MET A 363 29.681 18.933 19.281 1.00 0.00 H new ATOM 0 HE2 MET A 363 28.580 17.616 19.752 1.00 0.00 H new ATOM 0 HE3 MET A 363 28.779 19.032 20.811 1.00 0.00 H new ATOM 418 N ARG A 364 26.779 17.994 24.385 1.00 0.00 N ATOM 419 CA ARG A 364 25.685 18.696 25.046 1.00 0.00 C ATOM 420 C ARG A 364 24.758 19.333 24.016 1.00 0.00 C ATOM 421 O ARG A 364 24.492 20.534 24.064 1.00 0.00 O ATOM 422 CB ARG A 364 26.242 19.778 25.973 1.00 0.00 C ATOM 423 CG ARG A 364 26.844 19.124 27.219 1.00 0.00 C ATOM 424 CD ARG A 364 25.835 19.186 28.367 1.00 0.00 C ATOM 425 NE ARG A 364 24.506 18.816 27.893 1.00 0.00 N ATOM 426 CZ ARG A 364 23.588 18.338 28.727 1.00 0.00 C ATOM 427 NH1 ARG A 364 23.868 18.196 29.994 1.00 0.00 N ATOM 428 NH2 ARG A 364 22.408 18.010 28.280 1.00 0.00 N ATOM 0 H ARG A 364 27.230 18.520 23.637 1.00 0.00 H new ATOM 0 HA ARG A 364 25.117 17.974 25.632 1.00 0.00 H new ATOM 0 HB2 ARG A 364 27.002 20.361 25.453 1.00 0.00 H new ATOM 0 HB3 ARG A 364 25.450 20.469 26.259 1.00 0.00 H new ATOM 0 HG2 ARG A 364 27.107 18.087 27.008 1.00 0.00 H new ATOM 0 HG3 ARG A 364 27.764 19.635 27.502 1.00 0.00 H new ATOM 0 HD2 ARG A 364 26.143 18.514 29.168 1.00 0.00 H new ATOM 0 HD3 ARG A 364 25.812 20.192 28.786 1.00 0.00 H new ATOM 0 HE ARG A 364 24.277 18.926 26.905 1.00 0.00 H new ATOM 0 HH11 ARG A 364 24.791 18.452 30.344 1.00 0.00 H new ATOM 0 HH12 ARG A 364 23.164 17.829 30.634 1.00 0.00 H new ATOM 0 HH21 ARG A 364 22.189 18.120 27.290 1.00 0.00 H new ATOM 0 HH22 ARG A 364 21.704 17.643 28.920 1.00 0.00 H new ATOM 442 N PRO A 365 24.267 18.550 23.095 1.00 0.00 N ATOM 443 CA PRO A 365 23.345 19.037 22.026 1.00 0.00 C ATOM 444 C PRO A 365 22.024 19.545 22.597 1.00 0.00 C ATOM 445 O PRO A 365 21.537 20.607 22.211 1.00 0.00 O ATOM 446 CB PRO A 365 23.118 17.805 21.144 1.00 0.00 C ATOM 447 CG PRO A 365 23.460 16.633 22.003 1.00 0.00 C ATOM 448 CD PRO A 365 24.535 17.110 22.971 1.00 0.00 C ATOM 0 HA PRO A 365 23.765 19.882 21.481 1.00 0.00 H new ATOM 0 HB2 PRO A 365 22.085 17.752 20.801 1.00 0.00 H new ATOM 0 HB3 PRO A 365 23.748 17.837 20.255 1.00 0.00 H new ATOM 0 HG2 PRO A 365 22.582 16.277 22.542 1.00 0.00 H new ATOM 0 HG3 PRO A 365 23.822 15.801 21.399 1.00 0.00 H new ATOM 0 HD2 PRO A 365 24.462 16.603 23.933 1.00 0.00 H new ATOM 0 HD3 PRO A 365 25.536 16.919 22.585 1.00 0.00 H new ATOM 456 N LYS A 366 21.452 18.777 23.518 1.00 0.00 N ATOM 457 CA LYS A 366 20.187 19.157 24.136 1.00 0.00 C ATOM 458 C LYS A 366 19.102 19.326 23.078 1.00 0.00 C ATOM 459 O LYS A 366 18.029 19.861 23.355 1.00 0.00 O ATOM 460 CB LYS A 366 20.356 20.465 24.911 1.00 0.00 C ATOM 461 CG LYS A 366 21.581 20.367 25.820 1.00 0.00 C ATOM 462 CD LYS A 366 21.778 21.692 26.558 1.00 0.00 C ATOM 463 CE LYS A 366 22.816 22.539 25.820 1.00 0.00 C ATOM 464 NZ LYS A 366 22.964 23.854 26.505 1.00 0.00 N ATOM 0 H LYS A 366 21.840 17.895 23.851 1.00 0.00 H new ATOM 0 HA LYS A 366 19.888 18.365 24.822 1.00 0.00 H new ATOM 0 HB2 LYS A 366 20.471 21.298 24.218 1.00 0.00 H new ATOM 0 HB3 LYS A 366 19.465 20.665 25.505 1.00 0.00 H new ATOM 0 HG2 LYS A 366 21.451 19.556 26.536 1.00 0.00 H new ATOM 0 HG3 LYS A 366 22.467 20.132 25.230 1.00 0.00 H new ATOM 0 HD2 LYS A 366 20.832 22.230 26.620 1.00 0.00 H new ATOM 0 HD3 LYS A 366 22.106 21.505 27.581 1.00 0.00 H new ATOM 0 HE2 LYS A 366 23.774 22.020 25.796 1.00 0.00 H new ATOM 0 HE3 LYS A 366 22.509 22.689 24.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 366 23.670 24.430 26.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 366 22.050 24.350 26.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 366 23.276 23.702 27.485 1.00 0.00 H new ATOM 478 N LYS A 367 19.389 18.863 21.864 1.00 0.00 N ATOM 479 CA LYS A 367 18.429 18.969 20.772 1.00 0.00 C ATOM 480 C LYS A 367 17.842 20.375 20.707 1.00 0.00 C ATOM 481 O LYS A 367 18.393 21.310 21.289 1.00 0.00 O ATOM 482 CB LYS A 367 17.302 17.952 20.966 1.00 0.00 C ATOM 483 CG LYS A 367 17.899 16.552 21.123 1.00 0.00 C ATOM 484 CD LYS A 367 16.802 15.504 20.924 1.00 0.00 C ATOM 485 CE LYS A 367 17.250 14.173 21.533 1.00 0.00 C ATOM 486 NZ LYS A 367 16.753 13.049 20.692 1.00 0.00 N ATOM 0 H LYS A 367 20.271 18.415 21.614 1.00 0.00 H new ATOM 0 HA LYS A 367 18.949 18.762 19.837 1.00 0.00 H new ATOM 0 HB2 LYS A 367 16.714 18.209 21.847 1.00 0.00 H new ATOM 0 HB3 LYS A 367 16.625 17.976 20.112 1.00 0.00 H new ATOM 0 HG2 LYS A 367 18.697 16.402 20.396 1.00 0.00 H new ATOM 0 HG3 LYS A 367 18.345 16.444 22.112 1.00 0.00 H new ATOM 0 HD2 LYS A 367 15.876 15.837 21.393 1.00 0.00 H new ATOM 0 HD3 LYS A 367 16.593 15.378 19.862 1.00 0.00 H new ATOM 0 HE2 LYS A 367 18.337 14.139 21.599 1.00 0.00 H new ATOM 0 HE3 LYS A 367 16.866 14.078 22.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 367 17.057 12.145 21.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 367 15.714 13.079 20.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 367 17.140 13.137 19.731 1.00 0.00 H new HETATM 500 N NH2 A 368 16.748 20.582 20.027 1.00 0.00 N TER 503 NH2 A 368