USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=10 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+ -164:sc= -0.539 (180deg=-1.33!) USER MOD Single : A 338 SER OG : rot 180:sc= 0 USER MOD Single : A 339 TYR OH : rot 165:sc= -5.6! USER MOD Single : A 340 MET CE :methyl 148:sc= -0.887 (180deg=-3.64!) USER MOD Single : A 342 TYR OH : rot 180:sc= 0 USER MOD Single : A 344 SER OG : rot -19:sc= 0.811 USER MOD Single : A 349 HIS : no HD1:sc= -3.75 K(o=-3.8,f=-1.8) USER MOD Single : A 351 SER OG : rot 180:sc= 0 USER MOD Single : A 354 MET CE :methyl -151:sc= -0.589 (180deg=-2.28) USER MOD Single : A 359 SER OG : rot 180:sc= 0 USER MOD Single : A 363 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 366 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 367 LYS NZ :NH3+ -138:sc= -0.95 (180deg=-2.89!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 336 37.697 9.150 -6.775 1.00 0.00 C HETATM 2 O ACE A 336 38.651 8.697 -6.143 1.00 0.00 O HETATM 3 CH3 ACE A 336 37.841 9.522 -8.247 1.00 0.00 C HETATM 0 H1 ACE A 336 37.144 8.931 -8.842 1.00 0.00 H new HETATM 0 H2 ACE A 336 37.621 10.582 -8.378 1.00 0.00 H new HETATM 0 H3 ACE A 336 38.861 9.320 -8.575 1.00 0.00 H new ATOM 7 N LYS A 337 36.499 9.348 -6.234 1.00 0.00 N ATOM 8 CA LYS A 337 36.245 9.033 -4.832 1.00 0.00 C ATOM 9 C LYS A 337 34.755 9.140 -4.505 1.00 0.00 C ATOM 10 O LYS A 337 34.381 9.334 -3.348 1.00 0.00 O ATOM 11 CB LYS A 337 37.052 9.976 -3.927 1.00 0.00 C ATOM 12 CG LYS A 337 36.448 11.390 -3.930 1.00 0.00 C ATOM 13 CD LYS A 337 36.257 11.881 -5.367 1.00 0.00 C ATOM 14 CE LYS A 337 36.064 13.399 -5.363 1.00 0.00 C ATOM 15 NZ LYS A 337 35.480 13.821 -4.059 1.00 0.00 N ATOM 0 H LYS A 337 35.695 9.722 -6.739 1.00 0.00 H new ATOM 0 HA LYS A 337 36.559 8.005 -4.652 1.00 0.00 H new ATOM 0 HB2 LYS A 337 37.068 9.585 -2.910 1.00 0.00 H new ATOM 0 HB3 LYS A 337 38.086 10.017 -4.268 1.00 0.00 H new ATOM 0 HG2 LYS A 337 35.490 11.385 -3.409 1.00 0.00 H new ATOM 0 HG3 LYS A 337 37.102 12.074 -3.388 1.00 0.00 H new ATOM 0 HD2 LYS A 337 37.124 11.615 -5.972 1.00 0.00 H new ATOM 0 HD3 LYS A 337 35.392 11.394 -5.818 1.00 0.00 H new ATOM 0 HE2 LYS A 337 37.019 13.898 -5.525 1.00 0.00 H new ATOM 0 HE3 LYS A 337 35.407 13.695 -6.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 337 35.100 14.785 -4.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 337 34.714 13.169 -3.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 337 36.218 13.804 -3.326 1.00 0.00 H new ATOM 29 N SER A 338 33.911 9.010 -5.529 1.00 0.00 N ATOM 30 CA SER A 338 32.466 9.097 -5.338 1.00 0.00 C ATOM 31 C SER A 338 31.784 7.772 -5.672 1.00 0.00 C ATOM 32 O SER A 338 30.960 7.701 -6.583 1.00 0.00 O ATOM 33 CB SER A 338 31.892 10.199 -6.226 1.00 0.00 C ATOM 34 OG SER A 338 30.631 10.609 -5.711 1.00 0.00 O ATOM 0 H SER A 338 34.202 8.845 -6.493 1.00 0.00 H new ATOM 0 HA SER A 338 32.278 9.329 -4.290 1.00 0.00 H new ATOM 0 HB2 SER A 338 32.576 11.047 -6.261 1.00 0.00 H new ATOM 0 HB3 SER A 338 31.780 9.837 -7.248 1.00 0.00 H new ATOM 0 HG SER A 338 30.261 11.317 -6.278 1.00 0.00 H new ATOM 40 N TYR A 339 32.123 6.726 -4.923 1.00 0.00 N ATOM 41 CA TYR A 339 31.525 5.411 -5.146 1.00 0.00 C ATOM 42 C TYR A 339 32.128 4.372 -4.190 1.00 0.00 C ATOM 43 O TYR A 339 31.854 4.402 -2.991 1.00 0.00 O ATOM 44 CB TYR A 339 31.704 4.991 -6.614 1.00 0.00 C ATOM 45 CG TYR A 339 32.944 5.633 -7.200 1.00 0.00 C ATOM 46 CD1 TYR A 339 34.099 5.792 -6.426 1.00 0.00 C ATOM 47 CD2 TYR A 339 32.925 6.077 -8.528 1.00 0.00 C ATOM 48 CE1 TYR A 339 35.235 6.395 -6.980 1.00 0.00 C ATOM 49 CE2 TYR A 339 34.061 6.678 -9.082 1.00 0.00 C ATOM 50 CZ TYR A 339 35.217 6.837 -8.308 1.00 0.00 C ATOM 51 OH TYR A 339 36.336 7.429 -8.854 1.00 0.00 O ATOM 0 H TYR A 339 32.802 6.761 -4.163 1.00 0.00 H new ATOM 0 HA TYR A 339 30.457 5.470 -4.937 1.00 0.00 H new ATOM 0 HB2 TYR A 339 31.782 3.906 -6.681 1.00 0.00 H new ATOM 0 HB3 TYR A 339 30.828 5.284 -7.192 1.00 0.00 H new ATOM 0 HD1 TYR A 339 34.114 5.450 -5.402 1.00 0.00 H new ATOM 0 HD2 TYR A 339 32.033 5.956 -9.125 1.00 0.00 H new ATOM 0 HE1 TYR A 339 36.126 6.519 -6.382 1.00 0.00 H new ATOM 0 HE2 TYR A 339 34.046 7.019 -10.107 1.00 0.00 H new ATOM 0 HH TYR A 339 36.247 7.459 -9.830 1.00 0.00 H new ATOM 61 N MET A 340 32.948 3.463 -4.715 1.00 0.00 N ATOM 62 CA MET A 340 33.567 2.437 -3.881 1.00 0.00 C ATOM 63 C MET A 340 34.453 3.079 -2.824 1.00 0.00 C ATOM 64 O MET A 340 35.030 2.395 -1.978 1.00 0.00 O ATOM 65 CB MET A 340 34.405 1.496 -4.749 1.00 0.00 C ATOM 66 CG MET A 340 35.641 2.239 -5.260 1.00 0.00 C ATOM 67 SD MET A 340 35.987 1.737 -6.964 1.00 0.00 S ATOM 68 CE MET A 340 36.277 3.393 -7.636 1.00 0.00 C ATOM 0 H MET A 340 33.197 3.416 -5.703 1.00 0.00 H new ATOM 0 HA MET A 340 32.780 1.869 -3.386 1.00 0.00 H new ATOM 0 HB2 MET A 340 34.706 0.622 -4.171 1.00 0.00 H new ATOM 0 HB3 MET A 340 33.812 1.134 -5.589 1.00 0.00 H new ATOM 0 HG2 MET A 340 35.476 3.315 -5.213 1.00 0.00 H new ATOM 0 HG3 MET A 340 36.499 2.020 -4.624 1.00 0.00 H new ATOM 0 HE1 MET A 340 37.015 3.337 -8.437 1.00 0.00 H new ATOM 0 HE2 MET A 340 35.343 3.794 -8.030 1.00 0.00 H new ATOM 0 HE3 MET A 340 36.648 4.046 -6.846 1.00 0.00 H new ATOM 78 N ALA A 341 34.561 4.399 -2.889 1.00 0.00 N ATOM 79 CA ALA A 341 35.384 5.139 -1.944 1.00 0.00 C ATOM 80 C ALA A 341 34.553 5.642 -0.769 1.00 0.00 C ATOM 81 O ALA A 341 35.037 5.705 0.362 1.00 0.00 O ATOM 82 CB ALA A 341 36.018 6.333 -2.652 1.00 0.00 C ATOM 0 H ALA A 341 34.090 4.978 -3.585 1.00 0.00 H new ATOM 0 HA ALA A 341 36.155 4.469 -1.564 1.00 0.00 H new ATOM 0 HB1 ALA A 341 36.635 6.889 -1.946 1.00 0.00 H new ATOM 0 HB2 ALA A 341 36.638 5.980 -3.476 1.00 0.00 H new ATOM 0 HB3 ALA A 341 35.235 6.984 -3.040 1.00 0.00 H new ATOM 88 N TYR A 342 33.313 6.022 -1.048 1.00 0.00 N ATOM 89 CA TYR A 342 32.437 6.544 -0.010 1.00 0.00 C ATOM 90 C TYR A 342 31.550 5.450 0.585 1.00 0.00 C ATOM 91 O TYR A 342 31.444 5.333 1.805 1.00 0.00 O ATOM 92 CB TYR A 342 31.575 7.667 -0.589 1.00 0.00 C ATOM 93 CG TYR A 342 30.211 7.130 -0.933 1.00 0.00 C ATOM 94 CD1 TYR A 342 29.218 7.044 0.049 1.00 0.00 C ATOM 95 CD2 TYR A 342 29.938 6.714 -2.243 1.00 0.00 C ATOM 96 CE1 TYR A 342 27.952 6.540 -0.276 1.00 0.00 C ATOM 97 CE2 TYR A 342 28.673 6.211 -2.568 1.00 0.00 C ATOM 98 CZ TYR A 342 27.680 6.125 -1.586 1.00 0.00 C ATOM 99 OH TYR A 342 26.433 5.629 -1.907 1.00 0.00 O ATOM 0 H TYR A 342 32.894 5.979 -1.977 1.00 0.00 H new ATOM 0 HA TYR A 342 33.058 6.934 0.796 1.00 0.00 H new ATOM 0 HB2 TYR A 342 31.486 8.479 0.132 1.00 0.00 H new ATOM 0 HB3 TYR A 342 32.049 8.081 -1.479 1.00 0.00 H new ATOM 0 HD1 TYR A 342 29.428 7.366 1.058 1.00 0.00 H new ATOM 0 HD2 TYR A 342 30.704 6.782 -3.002 1.00 0.00 H new ATOM 0 HE1 TYR A 342 27.186 6.471 0.483 1.00 0.00 H new ATOM 0 HE2 TYR A 342 28.463 5.889 -3.577 1.00 0.00 H new ATOM 0 HH TYR A 342 26.411 5.388 -2.857 1.00 0.00 H new ATOM 109 N LEU A 343 30.906 4.655 -0.270 1.00 0.00 N ATOM 110 CA LEU A 343 30.034 3.596 0.228 1.00 0.00 C ATOM 111 C LEU A 343 30.843 2.566 1.005 1.00 0.00 C ATOM 112 O LEU A 343 30.285 1.754 1.744 1.00 0.00 O ATOM 113 CB LEU A 343 29.273 2.919 -0.922 1.00 0.00 C ATOM 114 CG LEU A 343 30.245 2.163 -1.837 1.00 0.00 C ATOM 115 CD1 LEU A 343 30.215 0.667 -1.504 1.00 0.00 C ATOM 116 CD2 LEU A 343 29.820 2.352 -3.298 1.00 0.00 C ATOM 0 H LEU A 343 30.969 4.722 -1.286 1.00 0.00 H new ATOM 0 HA LEU A 343 29.302 4.048 0.898 1.00 0.00 H new ATOM 0 HB2 LEU A 343 28.532 2.229 -0.519 1.00 0.00 H new ATOM 0 HB3 LEU A 343 28.730 3.669 -1.498 1.00 0.00 H new ATOM 0 HG LEU A 343 31.252 2.552 -1.686 1.00 0.00 H new ATOM 0 HD11 LEU A 343 30.907 0.135 -2.157 1.00 0.00 H new ATOM 0 HD12 LEU A 343 30.510 0.520 -0.465 1.00 0.00 H new ATOM 0 HD13 LEU A 343 29.206 0.281 -1.653 1.00 0.00 H new ATOM 0 HD21 LEU A 343 30.510 1.816 -3.950 1.00 0.00 H new ATOM 0 HD22 LEU A 343 28.812 1.962 -3.437 1.00 0.00 H new ATOM 0 HD23 LEU A 343 29.836 3.413 -3.547 1.00 0.00 H new ATOM 128 N SER A 344 32.160 2.614 0.846 1.00 0.00 N ATOM 129 CA SER A 344 33.037 1.689 1.550 1.00 0.00 C ATOM 130 C SER A 344 33.434 2.277 2.899 1.00 0.00 C ATOM 131 O SER A 344 34.197 1.674 3.655 1.00 0.00 O ATOM 132 CB SER A 344 34.291 1.416 0.719 1.00 0.00 C ATOM 133 OG SER A 344 35.141 0.526 1.430 1.00 0.00 O ATOM 0 H SER A 344 32.641 3.279 0.240 1.00 0.00 H new ATOM 0 HA SER A 344 32.504 0.751 1.708 1.00 0.00 H new ATOM 0 HB2 SER A 344 34.017 0.984 -0.243 1.00 0.00 H new ATOM 0 HB3 SER A 344 34.814 2.349 0.512 1.00 0.00 H new ATOM 0 HG SER A 344 34.900 0.533 2.380 1.00 0.00 H new ATOM 139 N ALA A 345 32.907 3.466 3.188 1.00 0.00 N ATOM 140 CA ALA A 345 33.202 4.150 4.442 1.00 0.00 C ATOM 141 C ALA A 345 31.916 4.436 5.212 1.00 0.00 C ATOM 142 O ALA A 345 31.872 5.335 6.050 1.00 0.00 O ATOM 143 CB ALA A 345 33.923 5.468 4.155 1.00 0.00 C ATOM 0 H ALA A 345 32.274 3.974 2.570 1.00 0.00 H new ATOM 0 HA ALA A 345 33.840 3.505 5.046 1.00 0.00 H new ATOM 0 HB1 ALA A 345 34.141 5.975 5.095 1.00 0.00 H new ATOM 0 HB2 ALA A 345 34.855 5.266 3.627 1.00 0.00 H new ATOM 0 HB3 ALA A 345 33.287 6.104 3.539 1.00 0.00 H new ATOM 149 N GLU A 346 30.872 3.667 4.920 1.00 0.00 N ATOM 150 CA GLU A 346 29.592 3.854 5.592 1.00 0.00 C ATOM 151 C GLU A 346 28.796 2.552 5.611 1.00 0.00 C ATOM 152 O GLU A 346 27.622 2.529 5.244 1.00 0.00 O ATOM 153 CB GLU A 346 28.782 4.933 4.873 1.00 0.00 C ATOM 154 CG GLU A 346 28.731 4.617 3.379 1.00 0.00 C ATOM 155 CD GLU A 346 27.285 4.624 2.893 1.00 0.00 C ATOM 156 OE1 GLU A 346 26.658 5.666 2.977 1.00 0.00 O ATOM 157 OE2 GLU A 346 26.826 3.585 2.448 1.00 0.00 O ATOM 0 H GLU A 346 30.886 2.916 4.230 1.00 0.00 H new ATOM 0 HA GLU A 346 29.786 4.162 6.619 1.00 0.00 H new ATOM 0 HB2 GLU A 346 27.772 4.978 5.281 1.00 0.00 H new ATOM 0 HB3 GLU A 346 29.235 5.911 5.034 1.00 0.00 H new ATOM 0 HG2 GLU A 346 29.314 5.352 2.823 1.00 0.00 H new ATOM 0 HG3 GLU A 346 29.182 3.643 3.189 1.00 0.00 H new ATOM 164 N LEU A 347 29.447 1.475 6.039 1.00 0.00 N ATOM 165 CA LEU A 347 28.796 0.170 6.105 1.00 0.00 C ATOM 166 C LEU A 347 28.964 -0.442 7.490 1.00 0.00 C ATOM 167 O LEU A 347 28.388 -1.487 7.792 1.00 0.00 O ATOM 168 CB LEU A 347 29.393 -0.766 5.053 1.00 0.00 C ATOM 169 CG LEU A 347 30.875 -0.996 5.356 1.00 0.00 C ATOM 170 CD1 LEU A 347 31.084 -2.439 5.820 1.00 0.00 C ATOM 171 CD2 LEU A 347 31.698 -0.744 4.091 1.00 0.00 C ATOM 0 H LEU A 347 30.420 1.479 6.344 1.00 0.00 H new ATOM 0 HA LEU A 347 27.733 0.305 5.907 1.00 0.00 H new ATOM 0 HB2 LEU A 347 28.859 -1.716 5.052 1.00 0.00 H new ATOM 0 HB3 LEU A 347 29.277 -0.334 4.059 1.00 0.00 H new ATOM 0 HG LEU A 347 31.195 -0.312 6.142 1.00 0.00 H new ATOM 0 HD11 LEU A 347 32.140 -2.603 6.036 1.00 0.00 H new ATOM 0 HD12 LEU A 347 30.497 -2.620 6.721 1.00 0.00 H new ATOM 0 HD13 LEU A 347 30.764 -3.124 5.035 1.00 0.00 H new ATOM 0 HD21 LEU A 347 32.754 -0.907 4.305 1.00 0.00 H new ATOM 0 HD22 LEU A 347 31.377 -1.428 3.306 1.00 0.00 H new ATOM 0 HD23 LEU A 347 31.550 0.284 3.759 1.00 0.00 H new ATOM 183 N PHE A 348 29.754 0.223 8.327 1.00 0.00 N ATOM 184 CA PHE A 348 29.995 -0.252 9.684 1.00 0.00 C ATOM 185 C PHE A 348 29.760 0.875 10.682 1.00 0.00 C ATOM 186 O PHE A 348 29.820 0.670 11.894 1.00 0.00 O ATOM 187 CB PHE A 348 31.433 -0.763 9.813 1.00 0.00 C ATOM 188 CG PHE A 348 32.293 -0.134 8.741 1.00 0.00 C ATOM 189 CD1 PHE A 348 32.252 1.251 8.536 1.00 0.00 C ATOM 190 CD2 PHE A 348 33.131 -0.932 7.955 1.00 0.00 C ATOM 191 CE1 PHE A 348 33.050 1.836 7.544 1.00 0.00 C ATOM 192 CE2 PHE A 348 33.928 -0.349 6.963 1.00 0.00 C ATOM 193 CZ PHE A 348 33.888 1.036 6.757 1.00 0.00 C ATOM 0 H PHE A 348 30.237 1.090 8.090 1.00 0.00 H new ATOM 0 HA PHE A 348 29.305 -1.068 9.898 1.00 0.00 H new ATOM 0 HB2 PHE A 348 31.829 -0.521 10.799 1.00 0.00 H new ATOM 0 HB3 PHE A 348 31.454 -1.849 9.719 1.00 0.00 H new ATOM 0 HD1 PHE A 348 31.605 1.868 9.142 1.00 0.00 H new ATOM 0 HD2 PHE A 348 33.163 -2.000 8.114 1.00 0.00 H new ATOM 0 HE1 PHE A 348 33.019 2.904 7.386 1.00 0.00 H new ATOM 0 HE2 PHE A 348 34.574 -0.967 6.357 1.00 0.00 H new ATOM 0 HZ PHE A 348 34.503 1.487 5.992 1.00 0.00 H new ATOM 203 N HIS A 349 29.498 2.069 10.158 1.00 0.00 N ATOM 204 CA HIS A 349 29.263 3.230 11.001 1.00 0.00 C ATOM 205 C HIS A 349 28.048 3.005 11.896 1.00 0.00 C ATOM 206 O HIS A 349 27.771 3.801 12.793 1.00 0.00 O ATOM 207 CB HIS A 349 29.055 4.475 10.134 1.00 0.00 C ATOM 208 CG HIS A 349 27.831 4.307 9.272 1.00 0.00 C ATOM 209 ND1 HIS A 349 26.816 5.251 9.242 1.00 0.00 N ATOM 210 CD2 HIS A 349 27.450 3.319 8.397 1.00 0.00 C ATOM 211 CE1 HIS A 349 25.882 4.814 8.376 1.00 0.00 C ATOM 212 NE2 HIS A 349 26.220 3.641 7.833 1.00 0.00 N ATOM 0 H HIS A 349 29.444 2.255 9.156 1.00 0.00 H new ATOM 0 HA HIS A 349 30.137 3.381 11.635 1.00 0.00 H new ATOM 0 HB2 HIS A 349 28.945 5.355 10.768 1.00 0.00 H new ATOM 0 HB3 HIS A 349 29.931 4.641 9.507 1.00 0.00 H new ATOM 0 HD2 HIS A 349 28.019 2.427 8.180 1.00 0.00 H new ATOM 0 HE1 HIS A 349 24.971 5.347 8.148 1.00 0.00 H new ATOM 0 HE2 HIS A 349 25.690 3.098 7.151 1.00 0.00 H new ATOM 220 N LEU A 350 27.332 1.911 11.645 1.00 0.00 N ATOM 221 CA LEU A 350 26.148 1.578 12.433 1.00 0.00 C ATOM 222 C LEU A 350 26.220 0.133 12.916 1.00 0.00 C ATOM 223 O LEU A 350 25.208 -0.566 12.961 1.00 0.00 O ATOM 224 CB LEU A 350 24.887 1.766 11.588 1.00 0.00 C ATOM 225 CG LEU A 350 24.787 3.222 11.125 1.00 0.00 C ATOM 226 CD1 LEU A 350 23.593 3.376 10.182 1.00 0.00 C ATOM 227 CD2 LEU A 350 24.602 4.147 12.334 1.00 0.00 C ATOM 0 H LEU A 350 27.550 1.243 10.906 1.00 0.00 H new ATOM 0 HA LEU A 350 26.111 2.242 13.296 1.00 0.00 H new ATOM 0 HB2 LEU A 350 24.914 1.101 10.725 1.00 0.00 H new ATOM 0 HB3 LEU A 350 24.005 1.498 12.169 1.00 0.00 H new ATOM 0 HG LEU A 350 25.705 3.493 10.604 1.00 0.00 H new ATOM 0 HD11 LEU A 350 23.521 4.412 9.852 1.00 0.00 H new ATOM 0 HD12 LEU A 350 23.727 2.728 9.316 1.00 0.00 H new ATOM 0 HD13 LEU A 350 22.678 3.098 10.705 1.00 0.00 H new ATOM 0 HD21 LEU A 350 24.532 5.180 11.994 1.00 0.00 H new ATOM 0 HD22 LEU A 350 23.688 3.876 12.863 1.00 0.00 H new ATOM 0 HD23 LEU A 350 25.454 4.043 13.006 1.00 0.00 H new ATOM 239 N SER A 351 27.422 -0.310 13.271 1.00 0.00 N ATOM 240 CA SER A 351 27.612 -1.677 13.743 1.00 0.00 C ATOM 241 C SER A 351 26.480 -2.083 14.679 1.00 0.00 C ATOM 242 O SER A 351 26.476 -1.728 15.857 1.00 0.00 O ATOM 243 CB SER A 351 28.950 -1.798 14.473 1.00 0.00 C ATOM 244 OG SER A 351 28.931 -2.956 15.296 1.00 0.00 O ATOM 0 H SER A 351 28.273 0.252 13.241 1.00 0.00 H new ATOM 0 HA SER A 351 27.610 -2.342 12.879 1.00 0.00 H new ATOM 0 HB2 SER A 351 29.766 -1.862 13.753 1.00 0.00 H new ATOM 0 HB3 SER A 351 29.129 -0.910 15.079 1.00 0.00 H new ATOM 0 HG SER A 351 29.788 -3.038 15.765 1.00 0.00 H new ATOM 250 N GLY A 352 25.516 -2.821 14.140 1.00 0.00 N ATOM 251 CA GLY A 352 24.373 -3.266 14.924 1.00 0.00 C ATOM 252 C GLY A 352 23.128 -3.229 14.057 1.00 0.00 C ATOM 253 O GLY A 352 22.352 -4.179 14.018 1.00 0.00 O ATOM 0 H GLY A 352 25.504 -3.122 13.166 1.00 0.00 H new ATOM 0 HA2 GLY A 352 24.543 -4.277 15.295 1.00 0.00 H new ATOM 0 HA3 GLY A 352 24.243 -2.625 15.796 1.00 0.00 H new ATOM 257 N ILE A 353 22.967 -2.124 13.344 1.00 0.00 N ATOM 258 CA ILE A 353 21.838 -1.957 12.447 1.00 0.00 C ATOM 259 C ILE A 353 22.234 -2.423 11.052 1.00 0.00 C ATOM 260 O ILE A 353 21.403 -2.888 10.276 1.00 0.00 O ATOM 261 CB ILE A 353 21.429 -0.484 12.395 1.00 0.00 C ATOM 262 CG1 ILE A 353 21.306 0.072 13.820 1.00 0.00 C ATOM 263 CG2 ILE A 353 20.086 -0.348 11.675 1.00 0.00 C ATOM 264 CD1 ILE A 353 20.429 -0.851 14.670 1.00 0.00 C ATOM 0 H ILE A 353 23.606 -1.330 13.371 1.00 0.00 H new ATOM 0 HA ILE A 353 20.997 -2.549 12.809 1.00 0.00 H new ATOM 0 HB ILE A 353 22.189 0.079 11.854 1.00 0.00 H new ATOM 0 HG12 ILE A 353 22.295 0.163 14.270 1.00 0.00 H new ATOM 0 HG13 ILE A 353 20.875 1.073 13.792 1.00 0.00 H new ATOM 0 HG21 ILE A 353 19.797 0.702 11.639 1.00 0.00 H new ATOM 0 HG22 ILE A 353 20.177 -0.734 10.660 1.00 0.00 H new ATOM 0 HG23 ILE A 353 19.326 -0.915 12.212 1.00 0.00 H new ATOM 0 HD11 ILE A 353 20.348 -0.448 15.679 1.00 0.00 H new ATOM 0 HD12 ILE A 353 19.436 -0.920 14.226 1.00 0.00 H new ATOM 0 HD13 ILE A 353 20.878 -1.843 14.711 1.00 0.00 H new ATOM 276 N MET A 354 23.524 -2.295 10.753 1.00 0.00 N ATOM 277 CA MET A 354 24.056 -2.702 9.459 1.00 0.00 C ATOM 278 C MET A 354 24.153 -4.217 9.378 1.00 0.00 C ATOM 279 O MET A 354 24.227 -4.791 8.292 1.00 0.00 O ATOM 280 CB MET A 354 25.442 -2.091 9.246 1.00 0.00 C ATOM 281 CG MET A 354 26.334 -2.414 10.445 1.00 0.00 C ATOM 282 SD MET A 354 27.796 -3.322 9.882 1.00 0.00 S ATOM 283 CE MET A 354 27.559 -4.792 10.911 1.00 0.00 C ATOM 0 H MET A 354 24.220 -1.912 11.392 1.00 0.00 H new ATOM 0 HA MET A 354 23.380 -2.347 8.681 1.00 0.00 H new ATOM 0 HB2 MET A 354 25.887 -2.484 8.332 1.00 0.00 H new ATOM 0 HB3 MET A 354 25.359 -1.011 9.122 1.00 0.00 H new ATOM 0 HG2 MET A 354 26.635 -1.494 10.946 1.00 0.00 H new ATOM 0 HG3 MET A 354 25.782 -3.008 11.173 1.00 0.00 H new ATOM 0 HE1 MET A 354 28.527 -5.240 11.134 1.00 0.00 H new ATOM 0 HE2 MET A 354 27.067 -4.509 11.842 1.00 0.00 H new ATOM 0 HE3 MET A 354 26.940 -5.513 10.378 1.00 0.00 H new ATOM 293 N ALA A 355 24.148 -4.858 10.539 1.00 0.00 N ATOM 294 CA ALA A 355 24.230 -6.309 10.601 1.00 0.00 C ATOM 295 C ALA A 355 22.855 -6.913 10.366 1.00 0.00 C ATOM 296 O ALA A 355 22.715 -8.128 10.228 1.00 0.00 O ATOM 297 CB ALA A 355 24.762 -6.748 11.966 1.00 0.00 C ATOM 0 H ALA A 355 24.088 -4.397 11.447 1.00 0.00 H new ATOM 0 HA ALA A 355 24.913 -6.658 9.826 1.00 0.00 H new ATOM 0 HB1 ALA A 355 24.819 -7.836 12.001 1.00 0.00 H new ATOM 0 HB2 ALA A 355 25.755 -6.327 12.122 1.00 0.00 H new ATOM 0 HB3 ALA A 355 24.091 -6.394 12.749 1.00 0.00 H new ATOM 303 N LEU A 356 21.843 -6.050 10.315 1.00 0.00 N ATOM 304 CA LEU A 356 20.480 -6.502 10.089 1.00 0.00 C ATOM 305 C LEU A 356 19.800 -5.630 9.043 1.00 0.00 C ATOM 306 O LEU A 356 18.662 -5.897 8.654 1.00 0.00 O ATOM 307 CB LEU A 356 19.678 -6.483 11.397 1.00 0.00 C ATOM 308 CG LEU A 356 19.738 -5.097 12.049 1.00 0.00 C ATOM 309 CD1 LEU A 356 18.458 -4.317 11.728 1.00 0.00 C ATOM 310 CD2 LEU A 356 19.857 -5.253 13.569 1.00 0.00 C ATOM 0 H LEU A 356 21.944 -5.041 10.427 1.00 0.00 H new ATOM 0 HA LEU A 356 20.516 -7.528 9.722 1.00 0.00 H new ATOM 0 HB2 LEU A 356 18.641 -6.752 11.197 1.00 0.00 H new ATOM 0 HB3 LEU A 356 20.075 -7.231 12.084 1.00 0.00 H new ATOM 0 HG LEU A 356 20.602 -4.558 11.662 1.00 0.00 H new ATOM 0 HD11 LEU A 356 18.505 -3.333 12.194 1.00 0.00 H new ATOM 0 HD12 LEU A 356 18.362 -4.203 10.648 1.00 0.00 H new ATOM 0 HD13 LEU A 356 17.595 -4.860 12.114 1.00 0.00 H new ATOM 0 HD21 LEU A 356 19.900 -4.268 14.034 1.00 0.00 H new ATOM 0 HD22 LEU A 356 18.991 -5.796 13.948 1.00 0.00 H new ATOM 0 HD23 LEU A 356 20.765 -5.807 13.808 1.00 0.00 H new ATOM 322 N ILE A 357 20.502 -4.590 8.588 1.00 0.00 N ATOM 323 CA ILE A 357 19.944 -3.696 7.576 1.00 0.00 C ATOM 324 C ILE A 357 19.195 -4.516 6.532 1.00 0.00 C ATOM 325 O ILE A 357 18.110 -4.140 6.087 1.00 0.00 O ATOM 326 CB ILE A 357 21.078 -2.883 6.904 1.00 0.00 C ATOM 327 CG1 ILE A 357 21.094 -1.437 7.432 1.00 0.00 C ATOM 328 CG2 ILE A 357 20.921 -2.854 5.374 1.00 0.00 C ATOM 329 CD1 ILE A 357 19.766 -0.732 7.139 1.00 0.00 C ATOM 0 H ILE A 357 21.443 -4.350 8.899 1.00 0.00 H new ATOM 0 HA ILE A 357 19.251 -3.001 8.050 1.00 0.00 H new ATOM 0 HB ILE A 357 22.017 -3.377 7.152 1.00 0.00 H new ATOM 0 HG12 ILE A 357 21.279 -1.440 8.506 1.00 0.00 H new ATOM 0 HG13 ILE A 357 21.913 -0.886 6.969 1.00 0.00 H new ATOM 0 HG21 ILE A 357 21.734 -2.275 4.936 1.00 0.00 H new ATOM 0 HG22 ILE A 357 20.950 -3.872 4.986 1.00 0.00 H new ATOM 0 HG23 ILE A 357 19.967 -2.394 5.115 1.00 0.00 H new ATOM 0 HD11 ILE A 357 19.803 0.288 7.522 1.00 0.00 H new ATOM 0 HD12 ILE A 357 19.596 -0.709 6.063 1.00 0.00 H new ATOM 0 HD13 ILE A 357 18.953 -1.272 7.624 1.00 0.00 H new ATOM 341 N ALA A 358 19.793 -5.636 6.145 1.00 0.00 N ATOM 342 CA ALA A 358 19.185 -6.511 5.148 1.00 0.00 C ATOM 343 C ALA A 358 18.300 -7.558 5.817 1.00 0.00 C ATOM 344 O ALA A 358 17.431 -8.150 5.175 1.00 0.00 O ATOM 345 CB ALA A 358 20.276 -7.205 4.332 1.00 0.00 C ATOM 0 H ALA A 358 20.692 -5.959 6.503 1.00 0.00 H new ATOM 0 HA ALA A 358 18.567 -5.903 4.487 1.00 0.00 H new ATOM 0 HB1 ALA A 358 19.816 -7.857 3.589 1.00 0.00 H new ATOM 0 HB2 ALA A 358 20.886 -6.455 3.828 1.00 0.00 H new ATOM 0 HB3 ALA A 358 20.905 -7.798 4.996 1.00 0.00 H new ATOM 351 N SER A 359 18.525 -7.782 7.107 1.00 0.00 N ATOM 352 CA SER A 359 17.739 -8.761 7.850 1.00 0.00 C ATOM 353 C SER A 359 16.483 -8.115 8.426 1.00 0.00 C ATOM 354 O SER A 359 15.669 -8.782 9.064 1.00 0.00 O ATOM 355 CB SER A 359 18.577 -9.352 8.984 1.00 0.00 C ATOM 356 OG SER A 359 18.103 -10.657 9.287 1.00 0.00 O ATOM 0 H SER A 359 19.239 -7.304 7.656 1.00 0.00 H new ATOM 0 HA SER A 359 17.443 -9.556 7.165 1.00 0.00 H new ATOM 0 HB2 SER A 359 19.627 -9.392 8.693 1.00 0.00 H new ATOM 0 HB3 SER A 359 18.515 -8.716 9.867 1.00 0.00 H new ATOM 0 HG SER A 359 18.639 -11.039 10.013 1.00 0.00 H new ATOM 362 N GLY A 360 16.337 -6.812 8.193 1.00 0.00 N ATOM 363 CA GLY A 360 15.177 -6.078 8.690 1.00 0.00 C ATOM 364 C GLY A 360 14.449 -5.386 7.549 1.00 0.00 C ATOM 365 O GLY A 360 13.279 -5.024 7.671 1.00 0.00 O ATOM 0 H GLY A 360 17.003 -6.247 7.667 1.00 0.00 H new ATOM 0 HA2 GLY A 360 14.498 -6.762 9.199 1.00 0.00 H new ATOM 0 HA3 GLY A 360 15.496 -5.339 9.426 1.00 0.00 H new ATOM 369 N VAL A 361 15.155 -5.200 6.443 1.00 0.00 N ATOM 370 CA VAL A 361 14.585 -4.544 5.280 1.00 0.00 C ATOM 371 C VAL A 361 15.197 -5.110 4.003 1.00 0.00 C ATOM 372 O VAL A 361 16.403 -4.999 3.778 1.00 0.00 O ATOM 373 CB VAL A 361 14.846 -3.035 5.378 1.00 0.00 C ATOM 374 CG1 VAL A 361 15.018 -2.426 3.982 1.00 0.00 C ATOM 375 CG2 VAL A 361 13.666 -2.356 6.078 1.00 0.00 C ATOM 0 H VAL A 361 16.125 -5.495 6.329 1.00 0.00 H new ATOM 0 HA VAL A 361 13.510 -4.723 5.249 1.00 0.00 H new ATOM 0 HB VAL A 361 15.761 -2.878 5.949 1.00 0.00 H new ATOM 0 HG11 VAL A 361 15.202 -1.355 4.072 1.00 0.00 H new ATOM 0 HG12 VAL A 361 15.863 -2.899 3.480 1.00 0.00 H new ATOM 0 HG13 VAL A 361 14.112 -2.590 3.399 1.00 0.00 H new ATOM 0 HG21 VAL A 361 13.852 -1.284 6.147 1.00 0.00 H new ATOM 0 HG22 VAL A 361 12.755 -2.530 5.506 1.00 0.00 H new ATOM 0 HG23 VAL A 361 13.550 -2.770 7.080 1.00 0.00 H new ATOM 385 N VAL A 362 14.360 -5.720 3.170 1.00 0.00 N ATOM 386 CA VAL A 362 14.833 -6.301 1.918 1.00 0.00 C ATOM 387 C VAL A 362 13.664 -6.582 0.981 1.00 0.00 C ATOM 388 O VAL A 362 12.549 -6.855 1.427 1.00 0.00 O ATOM 389 CB VAL A 362 15.588 -7.601 2.201 1.00 0.00 C ATOM 390 CG1 VAL A 362 14.628 -8.631 2.797 1.00 0.00 C ATOM 391 CG2 VAL A 362 16.169 -8.145 0.894 1.00 0.00 C ATOM 0 H VAL A 362 13.359 -5.825 3.337 1.00 0.00 H new ATOM 0 HA VAL A 362 15.503 -5.588 1.438 1.00 0.00 H new ATOM 0 HB VAL A 362 16.395 -7.406 2.907 1.00 0.00 H new ATOM 0 HG11 VAL A 362 15.167 -9.557 2.998 1.00 0.00 H new ATOM 0 HG12 VAL A 362 14.211 -8.244 3.727 1.00 0.00 H new ATOM 0 HG13 VAL A 362 13.821 -8.827 2.091 1.00 0.00 H new ATOM 0 HG21 VAL A 362 16.708 -9.071 1.093 1.00 0.00 H new ATOM 0 HG22 VAL A 362 15.360 -8.340 0.189 1.00 0.00 H new ATOM 0 HG23 VAL A 362 16.854 -7.412 0.467 1.00 0.00 H new ATOM 401 N MET A 363 13.927 -6.511 -0.320 1.00 0.00 N ATOM 402 CA MET A 363 12.890 -6.759 -1.314 1.00 0.00 C ATOM 403 C MET A 363 13.456 -7.544 -2.493 1.00 0.00 C ATOM 404 O MET A 363 14.517 -7.209 -3.022 1.00 0.00 O ATOM 405 CB MET A 363 12.314 -5.432 -1.811 1.00 0.00 C ATOM 406 CG MET A 363 11.497 -4.780 -0.694 1.00 0.00 C ATOM 407 SD MET A 363 10.693 -3.286 -1.327 1.00 0.00 S ATOM 408 CE MET A 363 9.838 -2.825 0.200 1.00 0.00 C ATOM 0 H MET A 363 14.843 -6.285 -0.708 1.00 0.00 H new ATOM 0 HA MET A 363 12.098 -7.345 -0.848 1.00 0.00 H new ATOM 0 HB2 MET A 363 13.120 -4.767 -2.122 1.00 0.00 H new ATOM 0 HB3 MET A 363 11.685 -5.601 -2.685 1.00 0.00 H new ATOM 0 HG2 MET A 363 10.748 -5.479 -0.321 1.00 0.00 H new ATOM 0 HG3 MET A 363 12.145 -4.529 0.146 1.00 0.00 H new ATOM 0 HE1 MET A 363 9.267 -1.911 0.036 1.00 0.00 H new ATOM 0 HE2 MET A 363 9.161 -3.627 0.494 1.00 0.00 H new ATOM 0 HE3 MET A 363 10.570 -2.659 0.991 1.00 0.00 H new ATOM 418 N ARG A 364 12.743 -8.589 -2.900 1.00 0.00 N ATOM 419 CA ARG A 364 13.186 -9.414 -4.018 1.00 0.00 C ATOM 420 C ARG A 364 12.100 -10.409 -4.415 1.00 0.00 C ATOM 421 O ARG A 364 12.330 -11.618 -4.449 1.00 0.00 O ATOM 422 CB ARG A 364 14.460 -10.170 -3.636 1.00 0.00 C ATOM 423 CG ARG A 364 15.248 -10.509 -4.901 1.00 0.00 C ATOM 424 CD ARG A 364 16.116 -9.315 -5.308 1.00 0.00 C ATOM 425 NE ARG A 364 16.131 -9.180 -6.756 1.00 0.00 N ATOM 426 CZ ARG A 364 17.010 -9.840 -7.504 1.00 0.00 C ATOM 427 NH1 ARG A 364 17.882 -10.631 -6.941 1.00 0.00 N ATOM 428 NH2 ARG A 364 17.003 -9.694 -8.801 1.00 0.00 N ATOM 0 H ARG A 364 11.863 -8.883 -2.476 1.00 0.00 H new ATOM 0 HA ARG A 364 13.391 -8.762 -4.867 1.00 0.00 H new ATOM 0 HB2 ARG A 364 15.069 -9.563 -2.967 1.00 0.00 H new ATOM 0 HB3 ARG A 364 14.207 -11.083 -3.097 1.00 0.00 H new ATOM 0 HG2 ARG A 364 15.875 -11.383 -4.726 1.00 0.00 H new ATOM 0 HG3 ARG A 364 14.563 -10.765 -5.709 1.00 0.00 H new ATOM 0 HD2 ARG A 364 15.730 -8.403 -4.854 1.00 0.00 H new ATOM 0 HD3 ARG A 364 17.132 -9.450 -4.937 1.00 0.00 H new ATOM 0 HE ARG A 364 15.453 -8.566 -7.207 1.00 0.00 H new ATOM 0 HH11 ARG A 364 17.889 -10.743 -5.927 1.00 0.00 H new ATOM 0 HH12 ARG A 364 18.556 -11.137 -7.515 1.00 0.00 H new ATOM 0 HH21 ARG A 364 16.323 -9.074 -9.241 1.00 0.00 H new ATOM 0 HH22 ARG A 364 17.677 -10.200 -9.375 1.00 0.00 H new ATOM 442 N PRO A 365 10.929 -9.919 -4.717 1.00 0.00 N ATOM 443 CA PRO A 365 9.775 -10.774 -5.124 1.00 0.00 C ATOM 444 C PRO A 365 10.026 -11.475 -6.456 1.00 0.00 C ATOM 445 O PRO A 365 9.879 -12.693 -6.560 1.00 0.00 O ATOM 446 CB PRO A 365 8.608 -9.789 -5.238 1.00 0.00 C ATOM 447 CG PRO A 365 9.236 -8.446 -5.424 1.00 0.00 C ATOM 448 CD PRO A 365 10.575 -8.492 -4.701 1.00 0.00 C ATOM 0 HA PRO A 365 9.589 -11.576 -4.409 1.00 0.00 H new ATOM 0 HB2 PRO A 365 7.963 -10.041 -6.080 1.00 0.00 H new ATOM 0 HB3 PRO A 365 7.987 -9.811 -4.343 1.00 0.00 H new ATOM 0 HG2 PRO A 365 9.374 -8.225 -6.482 1.00 0.00 H new ATOM 0 HG3 PRO A 365 8.601 -7.660 -5.015 1.00 0.00 H new ATOM 0 HD2 PRO A 365 11.326 -7.887 -5.209 1.00 0.00 H new ATOM 0 HD3 PRO A 365 10.494 -8.111 -3.683 1.00 0.00 H new ATOM 456 N LYS A 366 10.406 -10.689 -7.466 1.00 0.00 N ATOM 457 CA LYS A 366 10.681 -11.221 -8.802 1.00 0.00 C ATOM 458 C LYS A 366 9.791 -12.419 -9.116 1.00 0.00 C ATOM 459 O LYS A 366 10.268 -13.549 -9.226 1.00 0.00 O ATOM 460 CB LYS A 366 12.153 -11.620 -8.926 1.00 0.00 C ATOM 461 CG LYS A 366 12.667 -12.166 -7.595 1.00 0.00 C ATOM 462 CD LYS A 366 14.123 -12.588 -7.769 1.00 0.00 C ATOM 463 CE LYS A 366 14.567 -13.417 -6.562 1.00 0.00 C ATOM 464 NZ LYS A 366 14.187 -14.843 -6.773 1.00 0.00 N ATOM 0 H LYS A 366 10.530 -9.680 -7.383 1.00 0.00 H new ATOM 0 HA LYS A 366 10.461 -10.434 -9.523 1.00 0.00 H new ATOM 0 HB2 LYS A 366 12.268 -12.374 -9.705 1.00 0.00 H new ATOM 0 HB3 LYS A 366 12.747 -10.757 -9.227 1.00 0.00 H new ATOM 0 HG2 LYS A 366 12.584 -11.406 -6.818 1.00 0.00 H new ATOM 0 HG3 LYS A 366 12.063 -13.015 -7.276 1.00 0.00 H new ATOM 0 HD2 LYS A 366 14.236 -13.170 -8.684 1.00 0.00 H new ATOM 0 HD3 LYS A 366 14.757 -11.707 -7.871 1.00 0.00 H new ATOM 0 HE2 LYS A 366 15.645 -13.333 -6.426 1.00 0.00 H new ATOM 0 HE3 LYS A 366 14.101 -13.036 -5.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 366 14.488 -15.408 -5.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 366 13.155 -14.915 -6.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 366 14.652 -15.203 -7.631 1.00 0.00 H new ATOM 478 N LYS A 367 8.495 -12.165 -9.259 1.00 0.00 N ATOM 479 CA LYS A 367 7.546 -13.231 -9.560 1.00 0.00 C ATOM 480 C LYS A 367 7.700 -13.693 -11.006 1.00 0.00 C ATOM 481 O LYS A 367 7.896 -14.880 -11.265 1.00 0.00 O ATOM 482 CB LYS A 367 6.116 -12.737 -9.331 1.00 0.00 C ATOM 483 CG LYS A 367 5.777 -12.827 -7.841 1.00 0.00 C ATOM 484 CD LYS A 367 4.724 -11.772 -7.494 1.00 0.00 C ATOM 485 CE LYS A 367 3.471 -12.003 -8.341 1.00 0.00 C ATOM 486 NZ LYS A 367 3.579 -11.226 -9.609 1.00 0.00 N ATOM 0 H LYS A 367 8.079 -11.238 -9.172 1.00 0.00 H new ATOM 0 HA LYS A 367 7.751 -14.072 -8.897 1.00 0.00 H new ATOM 0 HB2 LYS A 367 6.016 -11.708 -9.676 1.00 0.00 H new ATOM 0 HB3 LYS A 367 5.415 -13.337 -9.911 1.00 0.00 H new ATOM 0 HG2 LYS A 367 5.403 -13.822 -7.601 1.00 0.00 H new ATOM 0 HG3 LYS A 367 6.675 -12.671 -7.243 1.00 0.00 H new ATOM 0 HD2 LYS A 367 4.475 -11.827 -6.434 1.00 0.00 H new ATOM 0 HD3 LYS A 367 5.120 -10.773 -7.677 1.00 0.00 H new ATOM 0 HE2 LYS A 367 3.358 -13.065 -8.561 1.00 0.00 H new ATOM 0 HE3 LYS A 367 2.583 -11.696 -7.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 367 2.663 -10.783 -9.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 367 4.304 -10.488 -9.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 367 3.846 -11.864 -10.386 1.00 0.00 H new HETATM 500 N NH2 A 368 7.626 -12.817 -11.971 1.00 0.00 N TER 503 NH2 A 368