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 (180deg=-0.222) USER MOD Single : A 338 SER OG : rot 61:sc= 0.304 USER MOD Single : A 339 TYR OH : rot 150:sc= -5.66! USER MOD Single : A 340 MET CE :methyl -149:sc= -3.48! (180deg=-7.31!) USER MOD Single : A 342 TYR OH : rot 180:sc= 0 USER MOD Single : A 344 SER OG : rot -27:sc= 0.608 USER MOD Single : A 349 HIS : no HD1:sc= -3.91! C(o=-3.9!,f=-4.2!) USER MOD Single : A 351 SER OG : rot -72:sc= 0.565 USER MOD Single : A 354 MET CE :methyl 169:sc= 0 (180deg=-0.0758) USER MOD Single : A 359 SER OG : rot 180:sc= -0.118 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+ 163:sc= -0.0446 (180deg=-0.368) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 336 37.713 9.447 -6.469 1.00 0.00 C HETATM 2 O ACE A 336 38.652 9.007 -5.804 1.00 0.00 O HETATM 3 CH3 ACE A 336 37.913 9.856 -7.925 1.00 0.00 C HETATM 0 H1 ACE A 336 37.262 9.259 -8.563 1.00 0.00 H new HETATM 0 H2 ACE A 336 37.668 10.912 -8.043 1.00 0.00 H new HETATM 0 H3 ACE A 336 38.952 9.690 -8.210 1.00 0.00 H new ATOM 7 N LYS A 337 36.486 9.596 -5.977 1.00 0.00 N ATOM 8 CA LYS A 337 36.181 9.241 -4.596 1.00 0.00 C ATOM 9 C LYS A 337 34.676 9.299 -4.330 1.00 0.00 C ATOM 10 O LYS A 337 34.250 9.451 -3.184 1.00 0.00 O ATOM 11 CB LYS A 337 36.921 10.185 -3.635 1.00 0.00 C ATOM 12 CG LYS A 337 36.274 11.579 -3.627 1.00 0.00 C ATOM 13 CD LYS A 337 36.119 12.100 -5.058 1.00 0.00 C ATOM 14 CE LYS A 337 35.871 13.609 -5.025 1.00 0.00 C ATOM 15 NZ LYS A 337 34.633 13.892 -4.245 1.00 0.00 N ATOM 0 H LYS A 337 35.694 9.957 -6.509 1.00 0.00 H new ATOM 0 HA LYS A 337 36.516 8.218 -4.427 1.00 0.00 H new ATOM 0 HB2 LYS A 337 36.908 9.768 -2.628 1.00 0.00 H new ATOM 0 HB3 LYS A 337 37.966 10.267 -3.933 1.00 0.00 H new ATOM 0 HG2 LYS A 337 35.299 11.532 -3.142 1.00 0.00 H new ATOM 0 HG3 LYS A 337 36.886 12.268 -3.046 1.00 0.00 H new ATOM 0 HD2 LYS A 337 37.017 11.880 -5.636 1.00 0.00 H new ATOM 0 HD3 LYS A 337 35.290 11.595 -5.553 1.00 0.00 H new ATOM 0 HE2 LYS A 337 36.722 14.118 -4.574 1.00 0.00 H new ATOM 0 HE3 LYS A 337 35.770 13.994 -6.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 337 34.312 14.862 -4.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 337 33.889 13.219 -4.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 337 34.833 13.793 -3.229 1.00 0.00 H new ATOM 29 N SER A 338 33.879 9.172 -5.389 1.00 0.00 N ATOM 30 CA SER A 338 32.425 9.213 -5.254 1.00 0.00 C ATOM 31 C SER A 338 31.792 7.888 -5.671 1.00 0.00 C ATOM 32 O SER A 338 31.036 7.830 -6.641 1.00 0.00 O ATOM 33 CB SER A 338 31.857 10.341 -6.117 1.00 0.00 C ATOM 34 OG SER A 338 32.251 10.141 -7.468 1.00 0.00 O ATOM 0 H SER A 338 34.213 9.041 -6.344 1.00 0.00 H new ATOM 0 HA SER A 338 32.189 9.392 -4.205 1.00 0.00 H new ATOM 0 HB2 SER A 338 30.770 10.360 -6.042 1.00 0.00 H new ATOM 0 HB3 SER A 338 32.218 11.305 -5.760 1.00 0.00 H new ATOM 0 HG SER A 338 31.896 9.286 -7.789 1.00 0.00 H new ATOM 40 N TYR A 339 32.098 6.827 -4.930 1.00 0.00 N ATOM 41 CA TYR A 339 31.541 5.511 -5.230 1.00 0.00 C ATOM 42 C TYR A 339 32.108 4.452 -4.273 1.00 0.00 C ATOM 43 O TYR A 339 31.783 4.449 -3.086 1.00 0.00 O ATOM 44 CB TYR A 339 31.821 5.149 -6.697 1.00 0.00 C ATOM 45 CG TYR A 339 33.100 5.813 -7.168 1.00 0.00 C ATOM 46 CD1 TYR A 339 34.200 5.928 -6.311 1.00 0.00 C ATOM 47 CD2 TYR A 339 33.173 6.316 -8.472 1.00 0.00 C ATOM 48 CE1 TYR A 339 35.374 6.546 -6.758 1.00 0.00 C ATOM 49 CE2 TYR A 339 34.346 6.934 -8.920 1.00 0.00 C ATOM 50 CZ TYR A 339 35.447 7.049 -8.063 1.00 0.00 C ATOM 51 OH TYR A 339 36.604 7.656 -8.505 1.00 0.00 O ATOM 0 H TYR A 339 32.723 6.851 -4.124 1.00 0.00 H new ATOM 0 HA TYR A 339 30.461 5.539 -5.084 1.00 0.00 H new ATOM 0 HB2 TYR A 339 31.905 4.067 -6.802 1.00 0.00 H new ATOM 0 HB3 TYR A 339 30.987 5.466 -7.323 1.00 0.00 H new ATOM 0 HD1 TYR A 339 34.143 5.540 -5.305 1.00 0.00 H new ATOM 0 HD2 TYR A 339 32.324 6.227 -9.133 1.00 0.00 H new ATOM 0 HE1 TYR A 339 36.223 6.635 -6.097 1.00 0.00 H new ATOM 0 HE2 TYR A 339 34.402 7.322 -9.926 1.00 0.00 H new ATOM 0 HH TYR A 339 36.697 7.519 -9.471 1.00 0.00 H new ATOM 61 N MET A 340 32.959 3.565 -4.785 1.00 0.00 N ATOM 62 CA MET A 340 33.558 2.524 -3.957 1.00 0.00 C ATOM 63 C MET A 340 34.420 3.143 -2.867 1.00 0.00 C ATOM 64 O MET A 340 34.976 2.441 -2.022 1.00 0.00 O ATOM 65 CB MET A 340 34.414 1.603 -4.827 1.00 0.00 C ATOM 66 CG MET A 340 35.352 2.444 -5.695 1.00 0.00 C ATOM 67 SD MET A 340 34.597 2.705 -7.318 1.00 0.00 S ATOM 68 CE MET A 340 35.903 3.747 -8.014 1.00 0.00 C ATOM 0 H MET A 340 33.247 3.547 -5.763 1.00 0.00 H new ATOM 0 HA MET A 340 32.761 1.947 -3.489 1.00 0.00 H new ATOM 0 HB2 MET A 340 34.993 0.926 -4.198 1.00 0.00 H new ATOM 0 HB3 MET A 340 33.775 0.984 -5.458 1.00 0.00 H new ATOM 0 HG2 MET A 340 35.548 3.403 -5.215 1.00 0.00 H new ATOM 0 HG3 MET A 340 36.312 1.940 -5.805 1.00 0.00 H new ATOM 0 HE1 MET A 340 35.468 4.451 -8.723 1.00 0.00 H new ATOM 0 HE2 MET A 340 36.395 4.298 -7.212 1.00 0.00 H new ATOM 0 HE3 MET A 340 36.634 3.121 -8.526 1.00 0.00 H new ATOM 78 N ALA A 341 34.532 4.464 -2.899 1.00 0.00 N ATOM 79 CA ALA A 341 35.332 5.180 -1.918 1.00 0.00 C ATOM 80 C ALA A 341 34.472 5.635 -0.745 1.00 0.00 C ATOM 81 O ALA A 341 34.951 5.735 0.385 1.00 0.00 O ATOM 82 CB ALA A 341 35.972 6.402 -2.574 1.00 0.00 C ATOM 0 H ALA A 341 34.080 5.059 -3.593 1.00 0.00 H new ATOM 0 HA ALA A 341 36.104 4.507 -1.547 1.00 0.00 H new ATOM 0 HB1 ALA A 341 36.571 6.938 -1.838 1.00 0.00 H new ATOM 0 HB2 ALA A 341 36.610 6.081 -3.397 1.00 0.00 H new ATOM 0 HB3 ALA A 341 35.192 7.061 -2.956 1.00 0.00 H new ATOM 88 N TYR A 342 33.207 5.927 -1.023 1.00 0.00 N ATOM 89 CA TYR A 342 32.300 6.389 0.016 1.00 0.00 C ATOM 90 C TYR A 342 31.458 5.244 0.579 1.00 0.00 C ATOM 91 O TYR A 342 31.344 5.094 1.795 1.00 0.00 O ATOM 92 CB TYR A 342 31.391 7.486 -0.541 1.00 0.00 C ATOM 93 CG TYR A 342 30.077 6.882 -0.964 1.00 0.00 C ATOM 94 CD1 TYR A 342 29.042 6.729 -0.034 1.00 0.00 C ATOM 95 CD2 TYR A 342 29.897 6.466 -2.288 1.00 0.00 C ATOM 96 CE1 TYR A 342 27.826 6.158 -0.430 1.00 0.00 C ATOM 97 CE2 TYR A 342 28.682 5.896 -2.684 1.00 0.00 C ATOM 98 CZ TYR A 342 27.645 5.743 -1.755 1.00 0.00 C ATOM 99 OH TYR A 342 26.447 5.180 -2.145 1.00 0.00 O ATOM 0 H TYR A 342 32.790 5.852 -1.951 1.00 0.00 H new ATOM 0 HA TYR A 342 32.900 6.791 0.833 1.00 0.00 H new ATOM 0 HB2 TYR A 342 31.224 8.254 0.215 1.00 0.00 H new ATOM 0 HB3 TYR A 342 31.870 7.974 -1.390 1.00 0.00 H new ATOM 0 HD1 TYR A 342 29.181 7.051 0.988 1.00 0.00 H new ATOM 0 HD2 TYR A 342 30.696 6.585 -3.005 1.00 0.00 H new ATOM 0 HE1 TYR A 342 27.027 6.038 0.287 1.00 0.00 H new ATOM 0 HE2 TYR A 342 28.544 5.574 -3.706 1.00 0.00 H new ATOM 0 HH TYR A 342 26.488 4.949 -3.097 1.00 0.00 H new ATOM 109 N LEU A 343 30.861 4.440 -0.302 1.00 0.00 N ATOM 110 CA LEU A 343 30.030 3.330 0.153 1.00 0.00 C ATOM 111 C LEU A 343 30.867 2.322 0.931 1.00 0.00 C ATOM 112 O LEU A 343 30.330 1.489 1.662 1.00 0.00 O ATOM 113 CB LEU A 343 29.332 2.648 -1.033 1.00 0.00 C ATOM 114 CG LEU A 343 30.320 1.772 -1.813 1.00 0.00 C ATOM 115 CD1 LEU A 343 30.207 0.308 -1.363 1.00 0.00 C ATOM 116 CD2 LEU A 343 29.989 1.858 -3.304 1.00 0.00 C ATOM 0 H LEU A 343 30.936 4.535 -1.315 1.00 0.00 H new ATOM 0 HA LEU A 343 29.262 3.729 0.816 1.00 0.00 H new ATOM 0 HB2 LEU A 343 28.504 2.038 -0.672 1.00 0.00 H new ATOM 0 HB3 LEU A 343 28.907 3.403 -1.694 1.00 0.00 H new ATOM 0 HG LEU A 343 31.334 2.126 -1.625 1.00 0.00 H new ATOM 0 HD11 LEU A 343 30.914 -0.301 -1.926 1.00 0.00 H new ATOM 0 HD12 LEU A 343 30.432 0.236 -0.299 1.00 0.00 H new ATOM 0 HD13 LEU A 343 29.194 -0.051 -1.545 1.00 0.00 H new ATOM 0 HD21 LEU A 343 30.686 1.238 -3.868 1.00 0.00 H new ATOM 0 HD22 LEU A 343 28.972 1.504 -3.472 1.00 0.00 H new ATOM 0 HD23 LEU A 343 30.073 2.893 -3.636 1.00 0.00 H new ATOM 128 N SER A 344 32.183 2.411 0.781 1.00 0.00 N ATOM 129 CA SER A 344 33.082 1.507 1.489 1.00 0.00 C ATOM 130 C SER A 344 33.486 2.114 2.827 1.00 0.00 C ATOM 131 O SER A 344 34.258 1.524 3.582 1.00 0.00 O ATOM 132 CB SER A 344 34.331 1.244 0.647 1.00 0.00 C ATOM 133 OG SER A 344 35.134 0.265 1.294 1.00 0.00 O ATOM 0 H SER A 344 32.648 3.093 0.182 1.00 0.00 H new ATOM 0 HA SER A 344 32.564 0.564 1.665 1.00 0.00 H new ATOM 0 HB2 SER A 344 34.048 0.900 -0.348 1.00 0.00 H new ATOM 0 HB3 SER A 344 34.897 2.167 0.516 1.00 0.00 H new ATOM 0 HG SER A 344 34.975 0.298 2.260 1.00 0.00 H new ATOM 139 N ALA A 345 32.953 3.303 3.109 1.00 0.00 N ATOM 140 CA ALA A 345 33.255 4.000 4.355 1.00 0.00 C ATOM 141 C ALA A 345 31.999 4.143 5.209 1.00 0.00 C ATOM 142 O ALA A 345 32.031 4.755 6.277 1.00 0.00 O ATOM 143 CB ALA A 345 33.820 5.386 4.046 1.00 0.00 C ATOM 0 H ALA A 345 32.312 3.801 2.492 1.00 0.00 H new ATOM 0 HA ALA A 345 33.991 3.417 4.908 1.00 0.00 H new ATOM 0 HB1 ALA A 345 34.044 5.904 4.979 1.00 0.00 H new ATOM 0 HB2 ALA A 345 34.733 5.284 3.459 1.00 0.00 H new ATOM 0 HB3 ALA A 345 33.086 5.960 3.480 1.00 0.00 H new ATOM 149 N GLU A 346 30.895 3.576 4.732 1.00 0.00 N ATOM 150 CA GLU A 346 29.632 3.650 5.460 1.00 0.00 C ATOM 151 C GLU A 346 28.933 2.295 5.465 1.00 0.00 C ATOM 152 O GLU A 346 27.833 2.152 4.932 1.00 0.00 O ATOM 153 CB GLU A 346 28.721 4.691 4.812 1.00 0.00 C ATOM 154 CG GLU A 346 28.619 4.406 3.315 1.00 0.00 C ATOM 155 CD GLU A 346 27.165 4.488 2.862 1.00 0.00 C ATOM 156 OE1 GLU A 346 26.599 5.565 2.948 1.00 0.00 O ATOM 157 OE2 GLU A 346 26.641 3.474 2.432 1.00 0.00 O ATOM 0 H GLU A 346 30.848 3.064 3.851 1.00 0.00 H new ATOM 0 HA GLU A 346 29.844 3.939 6.489 1.00 0.00 H new ATOM 0 HB2 GLU A 346 27.732 4.661 5.268 1.00 0.00 H new ATOM 0 HB3 GLU A 346 29.118 5.693 4.978 1.00 0.00 H new ATOM 0 HG2 GLU A 346 29.222 5.124 2.759 1.00 0.00 H new ATOM 0 HG3 GLU A 346 29.020 3.416 3.098 1.00 0.00 H new ATOM 164 N LEU A 347 29.577 1.307 6.073 1.00 0.00 N ATOM 165 CA LEU A 347 29.010 -0.033 6.145 1.00 0.00 C ATOM 166 C LEU A 347 29.229 -0.628 7.533 1.00 0.00 C ATOM 167 O LEU A 347 28.901 -1.788 7.782 1.00 0.00 O ATOM 168 CB LEU A 347 29.662 -0.932 5.094 1.00 0.00 C ATOM 169 CG LEU A 347 31.178 -0.928 5.293 1.00 0.00 C ATOM 170 CD1 LEU A 347 31.655 -2.345 5.615 1.00 0.00 C ATOM 171 CD2 LEU A 347 31.859 -0.439 4.012 1.00 0.00 C ATOM 0 H LEU A 347 30.488 1.407 6.521 1.00 0.00 H new ATOM 0 HA LEU A 347 27.939 0.032 5.952 1.00 0.00 H new ATOM 0 HB2 LEU A 347 29.276 -1.948 5.178 1.00 0.00 H new ATOM 0 HB3 LEU A 347 29.414 -0.579 4.093 1.00 0.00 H new ATOM 0 HG LEU A 347 31.434 -0.263 6.118 1.00 0.00 H new ATOM 0 HD11 LEU A 347 32.736 -2.342 5.757 1.00 0.00 H new ATOM 0 HD12 LEU A 347 31.170 -2.694 6.527 1.00 0.00 H new ATOM 0 HD13 LEU A 347 31.399 -3.011 4.791 1.00 0.00 H new ATOM 0 HD21 LEU A 347 32.940 -0.436 4.153 1.00 0.00 H new ATOM 0 HD22 LEU A 347 31.603 -1.104 3.187 1.00 0.00 H new ATOM 0 HD23 LEU A 347 31.520 0.571 3.783 1.00 0.00 H new ATOM 183 N PHE A 348 29.790 0.175 8.430 1.00 0.00 N ATOM 184 CA PHE A 348 30.058 -0.278 9.789 1.00 0.00 C ATOM 185 C PHE A 348 29.860 0.862 10.782 1.00 0.00 C ATOM 186 O PHE A 348 29.965 0.669 11.993 1.00 0.00 O ATOM 187 CB PHE A 348 31.496 -0.794 9.885 1.00 0.00 C ATOM 188 CG PHE A 348 32.329 -0.178 8.782 1.00 0.00 C ATOM 189 CD1 PHE A 348 32.274 1.201 8.550 1.00 0.00 C ATOM 190 CD2 PHE A 348 33.155 -0.988 7.994 1.00 0.00 C ATOM 191 CE1 PHE A 348 33.044 1.771 7.530 1.00 0.00 C ATOM 192 CE2 PHE A 348 33.925 -0.419 6.973 1.00 0.00 C ATOM 193 CZ PHE A 348 33.870 0.961 6.741 1.00 0.00 C ATOM 0 H PHE A 348 30.067 1.138 8.242 1.00 0.00 H new ATOM 0 HA PHE A 348 29.362 -1.081 10.032 1.00 0.00 H new ATOM 0 HB2 PHE A 348 31.919 -0.543 10.858 1.00 0.00 H new ATOM 0 HB3 PHE A 348 31.510 -1.881 9.802 1.00 0.00 H new ATOM 0 HD1 PHE A 348 31.637 1.826 9.159 1.00 0.00 H new ATOM 0 HD2 PHE A 348 33.198 -2.052 8.174 1.00 0.00 H new ATOM 0 HE1 PHE A 348 33.001 2.835 7.351 1.00 0.00 H new ATOM 0 HE2 PHE A 348 34.561 -1.044 6.364 1.00 0.00 H new ATOM 0 HZ PHE A 348 34.465 1.400 5.954 1.00 0.00 H new ATOM 203 N HIS A 349 29.579 2.052 10.261 1.00 0.00 N ATOM 204 CA HIS A 349 29.378 3.213 11.112 1.00 0.00 C ATOM 205 C HIS A 349 28.219 2.968 12.072 1.00 0.00 C ATOM 206 O HIS A 349 28.346 3.179 13.277 1.00 0.00 O ATOM 207 CB HIS A 349 29.101 4.449 10.255 1.00 0.00 C ATOM 208 CG HIS A 349 27.773 4.303 9.566 1.00 0.00 C ATOM 209 ND1 HIS A 349 26.614 4.882 10.059 1.00 0.00 N ATOM 210 CD2 HIS A 349 27.407 3.653 8.414 1.00 0.00 C ATOM 211 CE1 HIS A 349 25.614 4.573 9.213 1.00 0.00 C ATOM 212 NE2 HIS A 349 26.044 3.826 8.191 1.00 0.00 N ATOM 0 H HIS A 349 29.486 2.234 9.262 1.00 0.00 H new ATOM 0 HA HIS A 349 30.284 3.384 11.694 1.00 0.00 H new ATOM 0 HB2 HIS A 349 29.101 5.343 10.879 1.00 0.00 H new ATOM 0 HB3 HIS A 349 29.892 4.576 9.516 1.00 0.00 H new ATOM 0 HD2 HIS A 349 28.075 3.092 7.777 1.00 0.00 H new ATOM 0 HE1 HIS A 349 24.590 4.890 9.344 1.00 0.00 H new ATOM 0 HE2 HIS A 349 25.492 3.461 7.415 1.00 0.00 H new ATOM 220 N LEU A 350 27.095 2.513 11.522 1.00 0.00 N ATOM 221 CA LEU A 350 25.909 2.227 12.318 1.00 0.00 C ATOM 222 C LEU A 350 26.285 1.678 13.692 1.00 0.00 C ATOM 223 O LEU A 350 25.752 2.117 14.704 1.00 0.00 O ATOM 224 CB LEU A 350 25.015 1.210 11.592 1.00 0.00 C ATOM 225 CG LEU A 350 25.873 0.180 10.846 1.00 0.00 C ATOM 226 CD1 LEU A 350 25.240 -1.204 10.992 1.00 0.00 C ATOM 227 CD2 LEU A 350 25.944 0.545 9.361 1.00 0.00 C ATOM 0 H LEU A 350 26.983 2.335 10.524 1.00 0.00 H new ATOM 0 HA LEU A 350 25.366 3.163 12.453 1.00 0.00 H new ATOM 0 HB2 LEU A 350 24.371 0.704 12.311 1.00 0.00 H new ATOM 0 HB3 LEU A 350 24.362 1.727 10.888 1.00 0.00 H new ATOM 0 HG LEU A 350 26.878 0.175 11.267 1.00 0.00 H new ATOM 0 HD11 LEU A 350 25.847 -1.939 10.463 1.00 0.00 H new ATOM 0 HD12 LEU A 350 25.186 -1.470 12.048 1.00 0.00 H new ATOM 0 HD13 LEU A 350 24.235 -1.191 10.569 1.00 0.00 H new ATOM 0 HD21 LEU A 350 26.554 -0.189 8.835 1.00 0.00 H new ATOM 0 HD22 LEU A 350 24.939 0.551 8.939 1.00 0.00 H new ATOM 0 HD23 LEU A 350 26.389 1.534 9.250 1.00 0.00 H new ATOM 239 N SER A 351 27.200 0.714 13.719 1.00 0.00 N ATOM 240 CA SER A 351 27.626 0.110 14.980 1.00 0.00 C ATOM 241 C SER A 351 28.230 1.154 15.919 1.00 0.00 C ATOM 242 O SER A 351 29.438 1.158 16.155 1.00 0.00 O ATOM 243 CB SER A 351 28.657 -0.984 14.707 1.00 0.00 C ATOM 244 OG SER A 351 29.177 -1.457 15.943 1.00 0.00 O ATOM 0 H SER A 351 27.659 0.336 12.890 1.00 0.00 H new ATOM 0 HA SER A 351 26.748 -0.319 15.462 1.00 0.00 H new ATOM 0 HB2 SER A 351 28.197 -1.804 14.155 1.00 0.00 H new ATOM 0 HB3 SER A 351 29.463 -0.594 14.086 1.00 0.00 H new ATOM 0 HG SER A 351 29.760 -0.774 16.336 1.00 0.00 H new ATOM 250 N GLY A 352 27.389 2.041 16.451 1.00 0.00 N ATOM 251 CA GLY A 352 27.859 3.080 17.353 1.00 0.00 C ATOM 252 C GLY A 352 27.216 4.396 16.974 1.00 0.00 C ATOM 253 O GLY A 352 27.006 5.272 17.812 1.00 0.00 O ATOM 0 H GLY A 352 26.385 2.057 16.271 1.00 0.00 H new ATOM 0 HA2 GLY A 352 27.611 2.824 18.383 1.00 0.00 H new ATOM 0 HA3 GLY A 352 28.944 3.163 17.298 1.00 0.00 H new ATOM 257 N ILE A 353 26.893 4.514 15.694 1.00 0.00 N ATOM 258 CA ILE A 353 26.255 5.709 15.179 1.00 0.00 C ATOM 259 C ILE A 353 24.743 5.516 15.119 1.00 0.00 C ATOM 260 O ILE A 353 23.982 6.455 15.335 1.00 0.00 O ATOM 261 CB ILE A 353 26.782 6.018 13.774 1.00 0.00 C ATOM 262 CG1 ILE A 353 28.305 6.253 13.807 1.00 0.00 C ATOM 263 CG2 ILE A 353 26.076 7.259 13.226 1.00 0.00 C ATOM 264 CD1 ILE A 353 28.674 7.346 14.817 1.00 0.00 C ATOM 0 H ILE A 353 27.064 3.792 14.994 1.00 0.00 H new ATOM 0 HA ILE A 353 26.485 6.540 15.846 1.00 0.00 H new ATOM 0 HB ILE A 353 26.578 5.166 13.126 1.00 0.00 H new ATOM 0 HG12 ILE A 353 28.813 5.325 14.069 1.00 0.00 H new ATOM 0 HG13 ILE A 353 28.654 6.538 12.814 1.00 0.00 H new ATOM 0 HG21 ILE A 353 26.451 7.479 12.226 1.00 0.00 H new ATOM 0 HG22 ILE A 353 25.003 7.076 13.179 1.00 0.00 H new ATOM 0 HG23 ILE A 353 26.271 8.108 13.882 1.00 0.00 H new ATOM 0 HD11 ILE A 353 29.754 7.490 14.819 1.00 0.00 H new ATOM 0 HD12 ILE A 353 28.184 8.279 14.539 1.00 0.00 H new ATOM 0 HD13 ILE A 353 28.346 7.047 15.813 1.00 0.00 H new ATOM 276 N MET A 354 24.320 4.291 14.814 1.00 0.00 N ATOM 277 CA MET A 354 22.897 3.983 14.704 1.00 0.00 C ATOM 278 C MET A 354 22.195 4.061 16.058 1.00 0.00 C ATOM 279 O MET A 354 20.996 4.332 16.133 1.00 0.00 O ATOM 280 CB MET A 354 22.694 2.586 14.115 1.00 0.00 C ATOM 281 CG MET A 354 23.191 1.524 15.098 1.00 0.00 C ATOM 282 SD MET A 354 21.772 0.681 15.841 1.00 0.00 S ATOM 283 CE MET A 354 22.701 -0.341 17.011 1.00 0.00 C ATOM 0 H MET A 354 24.939 3.500 14.640 1.00 0.00 H new ATOM 0 HA MET A 354 22.459 4.730 14.042 1.00 0.00 H new ATOM 0 HB2 MET A 354 21.638 2.425 13.896 1.00 0.00 H new ATOM 0 HB3 MET A 354 23.232 2.499 13.171 1.00 0.00 H new ATOM 0 HG2 MET A 354 23.826 0.804 14.582 1.00 0.00 H new ATOM 0 HG3 MET A 354 23.800 1.988 15.874 1.00 0.00 H new ATOM 0 HE1 MET A 354 22.011 -0.806 17.715 1.00 0.00 H new ATOM 0 HE2 MET A 354 23.242 -1.116 16.468 1.00 0.00 H new ATOM 0 HE3 MET A 354 23.410 0.283 17.555 1.00 0.00 H new ATOM 293 N ALA A 355 22.945 3.805 17.123 1.00 0.00 N ATOM 294 CA ALA A 355 22.388 3.831 18.467 1.00 0.00 C ATOM 295 C ALA A 355 22.210 5.264 18.940 1.00 0.00 C ATOM 296 O ALA A 355 21.461 5.533 19.879 1.00 0.00 O ATOM 297 CB ALA A 355 23.319 3.081 19.418 1.00 0.00 C ATOM 0 H ALA A 355 23.938 3.578 17.081 1.00 0.00 H new ATOM 0 HA ALA A 355 21.412 3.347 18.456 1.00 0.00 H new ATOM 0 HB1 ALA A 355 22.903 3.100 20.425 1.00 0.00 H new ATOM 0 HB2 ALA A 355 23.421 2.048 19.087 1.00 0.00 H new ATOM 0 HB3 ALA A 355 24.298 3.560 19.421 1.00 0.00 H new ATOM 303 N LEU A 356 22.904 6.177 18.272 1.00 0.00 N ATOM 304 CA LEU A 356 22.827 7.590 18.610 1.00 0.00 C ATOM 305 C LEU A 356 22.204 8.371 17.462 1.00 0.00 C ATOM 306 O LEU A 356 21.754 9.500 17.657 1.00 0.00 O ATOM 307 CB LEU A 356 24.221 8.148 18.904 1.00 0.00 C ATOM 308 CG LEU A 356 25.276 7.080 18.632 1.00 0.00 C ATOM 309 CD1 LEU A 356 26.668 7.712 18.700 1.00 0.00 C ATOM 310 CD2 LEU A 356 25.168 5.974 19.684 1.00 0.00 C ATOM 0 H LEU A 356 23.526 5.963 17.493 1.00 0.00 H new ATOM 0 HA LEU A 356 22.206 7.694 19.500 1.00 0.00 H new ATOM 0 HB2 LEU A 356 24.410 9.024 18.284 1.00 0.00 H new ATOM 0 HB3 LEU A 356 24.280 8.474 19.942 1.00 0.00 H new ATOM 0 HG LEU A 356 25.115 6.655 17.641 1.00 0.00 H new ATOM 0 HD11 LEU A 356 27.423 6.950 18.506 1.00 0.00 H new ATOM 0 HD12 LEU A 356 26.747 8.500 17.951 1.00 0.00 H new ATOM 0 HD13 LEU A 356 26.827 8.136 19.691 1.00 0.00 H new ATOM 0 HD21 LEU A 356 25.922 5.211 19.489 1.00 0.00 H new ATOM 0 HD22 LEU A 356 25.329 6.398 20.675 1.00 0.00 H new ATOM 0 HD23 LEU A 356 24.176 5.524 19.638 1.00 0.00 H new ATOM 322 N ILE A 357 22.192 7.761 16.269 1.00 0.00 N ATOM 323 CA ILE A 357 21.618 8.415 15.080 1.00 0.00 C ATOM 324 C ILE A 357 20.480 9.347 15.485 1.00 0.00 C ATOM 325 O ILE A 357 20.422 10.499 15.055 1.00 0.00 O ATOM 326 CB ILE A 357 21.107 7.353 14.078 1.00 0.00 C ATOM 327 CG1 ILE A 357 22.104 7.244 12.913 1.00 0.00 C ATOM 328 CG2 ILE A 357 19.720 7.735 13.522 1.00 0.00 C ATOM 329 CD1 ILE A 357 21.704 6.096 11.977 1.00 0.00 C ATOM 0 H ILE A 357 22.567 6.828 16.100 1.00 0.00 H new ATOM 0 HA ILE A 357 22.398 9.005 14.598 1.00 0.00 H new ATOM 0 HB ILE A 357 21.019 6.399 14.598 1.00 0.00 H new ATOM 0 HG12 ILE A 357 22.130 8.182 12.359 1.00 0.00 H new ATOM 0 HG13 ILE A 357 23.109 7.074 13.300 1.00 0.00 H new ATOM 0 HG21 ILE A 357 19.386 6.971 12.820 1.00 0.00 H new ATOM 0 HG22 ILE A 357 19.007 7.810 14.343 1.00 0.00 H new ATOM 0 HG23 ILE A 357 19.785 8.695 13.009 1.00 0.00 H new ATOM 0 HD11 ILE A 357 22.418 6.030 11.156 1.00 0.00 H new ATOM 0 HD12 ILE A 357 21.701 5.158 12.532 1.00 0.00 H new ATOM 0 HD13 ILE A 357 20.708 6.283 11.577 1.00 0.00 H new ATOM 341 N ALA A 358 19.581 8.838 16.320 1.00 0.00 N ATOM 342 CA ALA A 358 18.449 9.630 16.786 1.00 0.00 C ATOM 343 C ALA A 358 18.791 10.323 18.101 1.00 0.00 C ATOM 344 O ALA A 358 18.480 11.498 18.293 1.00 0.00 O ATOM 345 CB ALA A 358 17.228 8.730 16.982 1.00 0.00 C ATOM 0 H ALA A 358 19.613 7.887 16.686 1.00 0.00 H new ATOM 0 HA ALA A 358 18.223 10.388 16.036 1.00 0.00 H new ATOM 0 HB1 ALA A 358 16.387 9.329 17.330 1.00 0.00 H new ATOM 0 HB2 ALA A 358 16.969 8.257 16.035 1.00 0.00 H new ATOM 0 HB3 ALA A 358 17.457 7.962 17.721 1.00 0.00 H new ATOM 351 N SER A 359 19.433 9.585 18.999 1.00 0.00 N ATOM 352 CA SER A 359 19.817 10.132 20.296 1.00 0.00 C ATOM 353 C SER A 359 20.860 11.231 20.128 1.00 0.00 C ATOM 354 O SER A 359 21.357 11.784 21.110 1.00 0.00 O ATOM 355 CB SER A 359 20.382 9.021 21.181 1.00 0.00 C ATOM 356 OG SER A 359 21.769 9.249 21.390 1.00 0.00 O ATOM 0 H SER A 359 19.698 8.611 18.855 1.00 0.00 H new ATOM 0 HA SER A 359 18.931 10.559 20.767 1.00 0.00 H new ATOM 0 HB2 SER A 359 19.857 8.998 22.136 1.00 0.00 H new ATOM 0 HB3 SER A 359 20.228 8.050 20.709 1.00 0.00 H new ATOM 0 HG SER A 359 22.135 8.540 21.959 1.00 0.00 H new ATOM 362 N GLY A 360 21.194 11.539 18.879 1.00 0.00 N ATOM 363 CA GLY A 360 22.187 12.568 18.594 1.00 0.00 C ATOM 364 C GLY A 360 21.530 13.856 18.125 1.00 0.00 C ATOM 365 O GLY A 360 22.205 14.855 17.880 1.00 0.00 O ATOM 0 H GLY A 360 20.794 11.094 18.053 1.00 0.00 H new ATOM 0 HA2 GLY A 360 22.778 12.764 19.489 1.00 0.00 H new ATOM 0 HA3 GLY A 360 22.876 12.209 17.829 1.00 0.00 H new ATOM 369 N VAL A 361 20.213 13.822 17.996 1.00 0.00 N ATOM 370 CA VAL A 361 19.469 14.984 17.543 1.00 0.00 C ATOM 371 C VAL A 361 18.064 14.960 18.141 1.00 0.00 C ATOM 372 O VAL A 361 17.652 15.902 18.817 1.00 0.00 O ATOM 373 CB VAL A 361 19.419 14.977 16.006 1.00 0.00 C ATOM 374 CG1 VAL A 361 18.078 15.519 15.502 1.00 0.00 C ATOM 375 CG2 VAL A 361 20.546 15.849 15.444 1.00 0.00 C ATOM 0 H VAL A 361 19.639 13.003 18.198 1.00 0.00 H new ATOM 0 HA VAL A 361 19.960 15.899 17.873 1.00 0.00 H new ATOM 0 HB VAL A 361 19.538 13.947 15.669 1.00 0.00 H new ATOM 0 HG11 VAL A 361 18.066 15.504 14.412 1.00 0.00 H new ATOM 0 HG12 VAL A 361 17.268 14.897 15.882 1.00 0.00 H new ATOM 0 HG13 VAL A 361 17.944 16.542 15.853 1.00 0.00 H new ATOM 0 HG21 VAL A 361 20.505 15.840 14.355 1.00 0.00 H new ATOM 0 HG22 VAL A 361 20.428 16.872 15.803 1.00 0.00 H new ATOM 0 HG23 VAL A 361 21.508 15.457 15.774 1.00 0.00 H new ATOM 385 N VAL A 362 17.343 13.870 17.900 1.00 0.00 N ATOM 386 CA VAL A 362 15.991 13.714 18.434 1.00 0.00 C ATOM 387 C VAL A 362 15.087 14.883 18.036 1.00 0.00 C ATOM 388 O VAL A 362 13.914 14.917 18.405 1.00 0.00 O ATOM 389 CB VAL A 362 16.054 13.618 19.958 1.00 0.00 C ATOM 390 CG1 VAL A 362 14.637 13.533 20.527 1.00 0.00 C ATOM 391 CG2 VAL A 362 16.843 12.371 20.367 1.00 0.00 C ATOM 0 H VAL A 362 17.669 13.082 17.340 1.00 0.00 H new ATOM 0 HA VAL A 362 15.567 12.802 18.014 1.00 0.00 H new ATOM 0 HB VAL A 362 16.551 14.505 20.351 1.00 0.00 H new ATOM 0 HG11 VAL A 362 14.685 13.465 21.614 1.00 0.00 H new ATOM 0 HG12 VAL A 362 14.077 14.424 20.244 1.00 0.00 H new ATOM 0 HG13 VAL A 362 14.138 12.649 20.130 1.00 0.00 H new ATOM 0 HG21 VAL A 362 16.885 12.307 21.454 1.00 0.00 H new ATOM 0 HG22 VAL A 362 16.351 11.483 19.970 1.00 0.00 H new ATOM 0 HG23 VAL A 362 17.855 12.434 19.968 1.00 0.00 H new ATOM 401 N MET A 363 15.635 15.830 17.282 1.00 0.00 N ATOM 402 CA MET A 363 14.867 16.992 16.837 1.00 0.00 C ATOM 403 C MET A 363 14.556 17.925 18.000 1.00 0.00 C ATOM 404 O MET A 363 14.912 19.103 17.973 1.00 0.00 O ATOM 405 CB MET A 363 13.550 16.552 16.197 1.00 0.00 C ATOM 406 CG MET A 363 13.755 15.246 15.424 1.00 0.00 C ATOM 407 SD MET A 363 12.726 15.262 13.935 1.00 0.00 S ATOM 408 CE MET A 363 14.074 15.239 12.727 1.00 0.00 C ATOM 0 H MET A 363 16.605 15.818 16.966 1.00 0.00 H new ATOM 0 HA MET A 363 15.476 17.522 16.105 1.00 0.00 H new ATOM 0 HB2 MET A 363 12.790 16.414 16.966 1.00 0.00 H new ATOM 0 HB3 MET A 363 13.185 17.329 15.525 1.00 0.00 H new ATOM 0 HG2 MET A 363 14.805 15.132 15.153 1.00 0.00 H new ATOM 0 HG3 MET A 363 13.493 14.394 16.051 1.00 0.00 H new ATOM 0 HE1 MET A 363 13.659 15.245 11.719 1.00 0.00 H new ATOM 0 HE2 MET A 363 14.702 16.119 12.866 1.00 0.00 H new ATOM 0 HE3 MET A 363 14.673 14.339 12.867 1.00 0.00 H new ATOM 418 N ARG A 364 13.877 17.392 19.014 1.00 0.00 N ATOM 419 CA ARG A 364 13.505 18.187 20.178 1.00 0.00 C ATOM 420 C ARG A 364 13.901 17.482 21.472 1.00 0.00 C ATOM 421 O ARG A 364 13.044 17.025 22.229 1.00 0.00 O ATOM 422 CB ARG A 364 11.996 18.439 20.178 1.00 0.00 C ATOM 423 CG ARG A 364 11.250 17.108 20.106 1.00 0.00 C ATOM 424 CD ARG A 364 10.257 17.143 18.944 1.00 0.00 C ATOM 425 NE ARG A 364 9.628 15.844 18.787 1.00 0.00 N ATOM 426 CZ ARG A 364 8.553 15.505 19.491 1.00 0.00 C ATOM 427 NH1 ARG A 364 8.047 16.344 20.353 1.00 0.00 N ATOM 428 NH2 ARG A 364 8.003 14.334 19.319 1.00 0.00 N ATOM 0 H ARG A 364 13.576 16.418 19.052 1.00 0.00 H new ATOM 0 HA ARG A 364 14.037 19.137 20.122 1.00 0.00 H new ATOM 0 HB2 ARG A 364 11.708 18.980 21.080 1.00 0.00 H new ATOM 0 HB3 ARG A 364 11.723 19.066 19.329 1.00 0.00 H new ATOM 0 HG2 ARG A 364 11.957 16.290 19.970 1.00 0.00 H new ATOM 0 HG3 ARG A 364 10.724 16.922 21.042 1.00 0.00 H new ATOM 0 HD2 ARG A 364 9.498 17.904 19.127 1.00 0.00 H new ATOM 0 HD3 ARG A 364 10.771 17.420 18.024 1.00 0.00 H new ATOM 0 HE ARG A 364 10.020 15.177 18.122 1.00 0.00 H new ATOM 0 HH11 ARG A 364 8.477 17.260 20.486 1.00 0.00 H new ATOM 0 HH12 ARG A 364 7.222 16.084 20.894 1.00 0.00 H new ATOM 0 HH21 ARG A 364 8.398 13.679 18.644 1.00 0.00 H new ATOM 0 HH22 ARG A 364 7.178 14.074 19.859 1.00 0.00 H new ATOM 442 N PRO A 365 15.177 17.391 21.736 1.00 0.00 N ATOM 443 CA PRO A 365 15.697 16.733 22.966 1.00 0.00 C ATOM 444 C PRO A 365 15.508 17.599 24.208 1.00 0.00 C ATOM 445 O PRO A 365 15.020 17.130 25.235 1.00 0.00 O ATOM 446 CB PRO A 365 17.183 16.525 22.667 1.00 0.00 C ATOM 447 CG PRO A 365 17.538 17.548 21.638 1.00 0.00 C ATOM 448 CD PRO A 365 16.259 17.906 20.886 1.00 0.00 C ATOM 0 HA PRO A 365 15.168 15.806 23.186 1.00 0.00 H new ATOM 0 HB2 PRO A 365 17.784 16.651 23.567 1.00 0.00 H new ATOM 0 HB3 PRO A 365 17.370 15.517 22.297 1.00 0.00 H new ATOM 0 HG2 PRO A 365 17.966 18.433 22.109 1.00 0.00 H new ATOM 0 HG3 PRO A 365 18.289 17.157 20.952 1.00 0.00 H new ATOM 0 HD2 PRO A 365 16.172 18.983 20.741 1.00 0.00 H new ATOM 0 HD3 PRO A 365 16.239 17.449 19.897 1.00 0.00 H new ATOM 456 N LYS A 366 15.899 18.866 24.106 1.00 0.00 N ATOM 457 CA LYS A 366 15.768 19.785 25.229 1.00 0.00 C ATOM 458 C LYS A 366 16.476 19.227 26.460 1.00 0.00 C ATOM 459 O LYS A 366 16.066 19.481 27.592 1.00 0.00 O ATOM 460 CB LYS A 366 14.290 20.014 25.549 1.00 0.00 C ATOM 461 CG LYS A 366 13.513 20.235 24.249 1.00 0.00 C ATOM 462 CD LYS A 366 12.084 20.675 24.575 1.00 0.00 C ATOM 463 CE LYS A 366 11.389 19.591 25.402 1.00 0.00 C ATOM 464 NZ LYS A 366 9.912 19.721 25.251 1.00 0.00 N ATOM 0 H LYS A 366 16.305 19.276 23.265 1.00 0.00 H new ATOM 0 HA LYS A 366 16.230 20.733 24.954 1.00 0.00 H new ATOM 0 HB2 LYS A 366 13.886 19.155 26.085 1.00 0.00 H new ATOM 0 HB3 LYS A 366 14.179 20.879 26.203 1.00 0.00 H new ATOM 0 HG2 LYS A 366 14.008 20.993 23.642 1.00 0.00 H new ATOM 0 HG3 LYS A 366 13.497 19.317 23.662 1.00 0.00 H new ATOM 0 HD2 LYS A 366 12.099 21.614 25.128 1.00 0.00 H new ATOM 0 HD3 LYS A 366 11.529 20.856 23.654 1.00 0.00 H new ATOM 0 HE2 LYS A 366 11.713 18.604 25.073 1.00 0.00 H new ATOM 0 HE3 LYS A 366 11.668 19.685 26.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 366 9.439 18.984 25.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 366 9.610 20.658 25.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 366 9.654 19.611 24.249 1.00 0.00 H new ATOM 478 N LYS A 367 17.541 18.466 26.228 1.00 0.00 N ATOM 479 CA LYS A 367 18.299 17.875 27.324 1.00 0.00 C ATOM 480 C LYS A 367 17.383 17.062 28.233 1.00 0.00 C ATOM 481 O LYS A 367 16.957 15.965 27.872 1.00 0.00 O ATOM 482 CB LYS A 367 18.985 18.973 28.138 1.00 0.00 C ATOM 483 CG LYS A 367 20.100 19.607 27.302 1.00 0.00 C ATOM 484 CD LYS A 367 19.973 21.130 27.354 1.00 0.00 C ATOM 485 CE LYS A 367 21.102 21.765 26.539 1.00 0.00 C ATOM 486 NZ LYS A 367 20.922 21.430 25.098 1.00 0.00 N ATOM 0 H LYS A 367 17.896 18.245 25.298 1.00 0.00 H new ATOM 0 HA LYS A 367 19.054 17.212 26.901 1.00 0.00 H new ATOM 0 HB2 LYS A 367 18.259 19.732 28.430 1.00 0.00 H new ATOM 0 HB3 LYS A 367 19.397 18.556 29.057 1.00 0.00 H new ATOM 0 HG2 LYS A 367 21.074 19.299 27.682 1.00 0.00 H new ATOM 0 HG3 LYS A 367 20.037 19.261 26.270 1.00 0.00 H new ATOM 0 HD2 LYS A 367 19.006 21.439 26.957 1.00 0.00 H new ATOM 0 HD3 LYS A 367 20.018 21.474 28.387 1.00 0.00 H new ATOM 0 HE2 LYS A 367 21.100 22.846 26.675 1.00 0.00 H new ATOM 0 HE3 LYS A 367 22.068 21.401 26.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 367 21.495 22.075 24.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 367 21.226 20.450 24.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 367 19.919 21.531 24.841 1.00 0.00 H new HETATM 500 N NH2 A 368 17.051 17.539 29.402 1.00 0.00 N TER 503 NH2 A 368