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+ 160:sc= -0.0164 (180deg=-0.233) USER MOD Single : A 338 SER OG : rot 56:sc=0.000514 USER MOD Single : A 339 TYR OH : rot 30:sc= -5.65! USER MOD Single : A 340 MET CE :methyl 172:sc= 0 (180deg=-0.115) USER MOD Single : A 342 TYR OH : rot 180:sc= 0 USER MOD Single : A 344 SER OG : rot -15:sc= 0.791 USER MOD Single : A 349 HIS :FLIP no HD1:sc= -2.13 F(o=-4,f=-2.1) USER MOD Single : A 351 SER OG : rot 180:sc= 0 USER MOD Single : A 354 MET CE :methyl 162:sc= -1.18 (180deg=-2.11!) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 336 37.800 9.277 -6.557 1.00 0.00 C HETATM 2 O ACE A 336 38.741 8.820 -5.907 1.00 0.00 O HETATM 3 CH3 ACE A 336 37.985 9.686 -8.015 1.00 0.00 C HETATM 0 H1 ACE A 336 37.315 9.101 -8.645 1.00 0.00 H new HETATM 0 H2 ACE A 336 37.756 10.746 -8.127 1.00 0.00 H new HETATM 0 H3 ACE A 336 39.017 9.504 -8.316 1.00 0.00 H new ATOM 7 N LYS A 337 36.584 9.449 -6.047 1.00 0.00 N ATOM 8 CA LYS A 337 36.291 9.099 -4.661 1.00 0.00 C ATOM 9 C LYS A 337 34.792 9.189 -4.377 1.00 0.00 C ATOM 10 O LYS A 337 34.382 9.353 -3.226 1.00 0.00 O ATOM 11 CB LYS A 337 37.063 10.029 -3.712 1.00 0.00 C ATOM 12 CG LYS A 337 36.444 11.435 -3.697 1.00 0.00 C ATOM 13 CD LYS A 337 36.275 11.956 -5.127 1.00 0.00 C ATOM 14 CE LYS A 337 36.051 13.468 -5.094 1.00 0.00 C ATOM 15 NZ LYS A 337 37.343 14.156 -4.814 1.00 0.00 N ATOM 0 H LYS A 337 35.792 9.825 -6.568 1.00 0.00 H new ATOM 0 HA LYS A 337 36.607 8.069 -4.494 1.00 0.00 H new ATOM 0 HB2 LYS A 337 37.056 9.614 -2.704 1.00 0.00 H new ATOM 0 HB3 LYS A 337 38.105 10.090 -4.025 1.00 0.00 H new ATOM 0 HG2 LYS A 337 35.477 11.409 -3.196 1.00 0.00 H new ATOM 0 HG3 LYS A 337 37.080 12.114 -3.128 1.00 0.00 H new ATOM 0 HD2 LYS A 337 37.160 11.721 -5.718 1.00 0.00 H new ATOM 0 HD3 LYS A 337 35.430 11.463 -5.608 1.00 0.00 H new ATOM 0 HE2 LYS A 337 35.645 13.807 -6.047 1.00 0.00 H new ATOM 0 HE3 LYS A 337 35.318 13.721 -4.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 337 37.281 15.149 -5.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 337 37.543 14.118 -3.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 337 38.109 13.682 -5.334 1.00 0.00 H new ATOM 29 N SER A 338 33.978 9.078 -5.427 1.00 0.00 N ATOM 30 CA SER A 338 32.527 9.153 -5.274 1.00 0.00 C ATOM 31 C SER A 338 31.860 7.834 -5.663 1.00 0.00 C ATOM 32 O SER A 338 31.074 7.783 -6.609 1.00 0.00 O ATOM 33 CB SER A 338 31.972 10.278 -6.149 1.00 0.00 C ATOM 34 OG SER A 338 32.581 10.217 -7.433 1.00 0.00 O ATOM 0 H SER A 338 34.297 8.937 -6.386 1.00 0.00 H new ATOM 0 HA SER A 338 32.309 9.354 -4.225 1.00 0.00 H new ATOM 0 HB2 SER A 338 30.890 10.182 -6.242 1.00 0.00 H new ATOM 0 HB3 SER A 338 32.168 11.245 -5.686 1.00 0.00 H new ATOM 0 HG SER A 338 32.434 9.330 -7.823 1.00 0.00 H new ATOM 40 N TYR A 339 32.168 6.773 -4.923 1.00 0.00 N ATOM 41 CA TYR A 339 31.579 5.464 -5.197 1.00 0.00 C ATOM 42 C TYR A 339 32.137 4.408 -4.232 1.00 0.00 C ATOM 43 O TYR A 339 31.812 4.420 -3.045 1.00 0.00 O ATOM 44 CB TYR A 339 31.826 5.072 -6.665 1.00 0.00 C ATOM 45 CG TYR A 339 33.090 5.730 -7.177 1.00 0.00 C ATOM 46 CD1 TYR A 339 34.218 5.843 -6.355 1.00 0.00 C ATOM 47 CD2 TYR A 339 33.124 6.232 -8.484 1.00 0.00 C ATOM 48 CE1 TYR A 339 35.379 6.456 -6.840 1.00 0.00 C ATOM 49 CE2 TYR A 339 34.284 6.847 -8.968 1.00 0.00 C ATOM 50 CZ TYR A 339 35.413 6.958 -8.146 1.00 0.00 C ATOM 51 OH TYR A 339 36.558 7.561 -8.624 1.00 0.00 O ATOM 0 H TYR A 339 32.816 6.792 -4.136 1.00 0.00 H new ATOM 0 HA TYR A 339 30.502 5.518 -5.037 1.00 0.00 H new ATOM 0 HB2 TYR A 339 31.911 3.989 -6.750 1.00 0.00 H new ATOM 0 HB3 TYR A 339 30.976 5.374 -7.277 1.00 0.00 H new ATOM 0 HD1 TYR A 339 34.192 5.457 -5.347 1.00 0.00 H new ATOM 0 HD2 TYR A 339 32.255 6.144 -9.119 1.00 0.00 H new ATOM 0 HE1 TYR A 339 36.249 6.542 -6.206 1.00 0.00 H new ATOM 0 HE2 TYR A 339 34.309 7.236 -9.975 1.00 0.00 H new ATOM 0 HH TYR A 339 37.342 7.167 -8.188 1.00 0.00 H new ATOM 61 N MET A 340 32.978 3.506 -4.733 1.00 0.00 N ATOM 62 CA MET A 340 33.560 2.470 -3.887 1.00 0.00 C ATOM 63 C MET A 340 34.420 3.101 -2.800 1.00 0.00 C ATOM 64 O MET A 340 34.975 2.408 -1.947 1.00 0.00 O ATOM 65 CB MET A 340 34.411 1.520 -4.733 1.00 0.00 C ATOM 66 CG MET A 340 35.537 2.302 -5.412 1.00 0.00 C ATOM 67 SD MET A 340 36.964 2.394 -4.302 1.00 0.00 S ATOM 68 CE MET A 340 37.760 3.820 -5.081 1.00 0.00 C ATOM 0 H MET A 340 33.269 3.472 -5.710 1.00 0.00 H new ATOM 0 HA MET A 340 32.753 1.907 -3.419 1.00 0.00 H new ATOM 0 HB2 MET A 340 34.829 0.734 -4.105 1.00 0.00 H new ATOM 0 HB3 MET A 340 33.790 1.032 -5.484 1.00 0.00 H new ATOM 0 HG2 MET A 340 35.820 1.816 -6.346 1.00 0.00 H new ATOM 0 HG3 MET A 340 35.195 3.305 -5.666 1.00 0.00 H new ATOM 0 HE1 MET A 340 38.600 4.147 -4.468 1.00 0.00 H new ATOM 0 HE2 MET A 340 38.120 3.540 -6.071 1.00 0.00 H new ATOM 0 HE3 MET A 340 37.040 4.633 -5.174 1.00 0.00 H new ATOM 78 N ALA A 341 34.527 4.423 -2.846 1.00 0.00 N ATOM 79 CA ALA A 341 35.322 5.155 -1.870 1.00 0.00 C ATOM 80 C ALA A 341 34.456 5.633 -0.711 1.00 0.00 C ATOM 81 O ALA A 341 34.906 5.680 0.434 1.00 0.00 O ATOM 82 CB ALA A 341 35.968 6.365 -2.541 1.00 0.00 C ATOM 0 H ALA A 341 34.074 5.009 -3.548 1.00 0.00 H new ATOM 0 HA ALA A 341 36.089 4.485 -1.482 1.00 0.00 H new ATOM 0 HB1 ALA A 341 36.563 6.912 -1.810 1.00 0.00 H new ATOM 0 HB2 ALA A 341 36.612 6.030 -3.354 1.00 0.00 H new ATOM 0 HB3 ALA A 341 35.191 7.018 -2.939 1.00 0.00 H new ATOM 88 N TYR A 342 33.220 6.006 -1.021 1.00 0.00 N ATOM 89 CA TYR A 342 32.309 6.502 -0.002 1.00 0.00 C ATOM 90 C TYR A 342 31.422 5.384 0.548 1.00 0.00 C ATOM 91 O TYR A 342 31.284 5.244 1.764 1.00 0.00 O ATOM 92 CB TYR A 342 31.443 7.619 -0.592 1.00 0.00 C ATOM 93 CG TYR A 342 30.102 7.060 -0.992 1.00 0.00 C ATOM 94 CD1 TYR A 342 29.082 6.926 -0.042 1.00 0.00 C ATOM 95 CD2 TYR A 342 29.882 6.666 -2.317 1.00 0.00 C ATOM 96 CE1 TYR A 342 27.842 6.396 -0.418 1.00 0.00 C ATOM 97 CE2 TYR A 342 28.641 6.137 -2.692 1.00 0.00 C ATOM 98 CZ TYR A 342 27.621 6.002 -1.743 1.00 0.00 C ATOM 99 OH TYR A 342 26.399 5.480 -2.114 1.00 0.00 O ATOM 0 H TYR A 342 32.830 5.974 -1.963 1.00 0.00 H new ATOM 0 HA TYR A 342 32.900 6.893 0.826 1.00 0.00 H new ATOM 0 HB2 TYR A 342 31.312 8.417 0.139 1.00 0.00 H new ATOM 0 HB3 TYR A 342 31.938 8.058 -1.458 1.00 0.00 H new ATOM 0 HD1 TYR A 342 29.252 7.231 0.980 1.00 0.00 H new ATOM 0 HD2 TYR A 342 30.669 6.770 -3.049 1.00 0.00 H new ATOM 0 HE1 TYR A 342 27.055 6.291 0.315 1.00 0.00 H new ATOM 0 HE2 TYR A 342 28.471 5.833 -3.714 1.00 0.00 H new ATOM 0 HH TYR A 342 26.414 5.259 -3.069 1.00 0.00 H new ATOM 109 N LEU A 343 30.814 4.596 -0.339 1.00 0.00 N ATOM 110 CA LEU A 343 29.944 3.516 0.112 1.00 0.00 C ATOM 111 C LEU A 343 30.745 2.474 0.882 1.00 0.00 C ATOM 112 O LEU A 343 30.178 1.633 1.581 1.00 0.00 O ATOM 113 CB LEU A 343 29.211 2.866 -1.073 1.00 0.00 C ATOM 114 CG LEU A 343 30.192 2.073 -1.945 1.00 0.00 C ATOM 115 CD1 LEU A 343 30.113 0.582 -1.597 1.00 0.00 C ATOM 116 CD2 LEU A 343 29.821 2.254 -3.422 1.00 0.00 C ATOM 0 H LEU A 343 30.906 4.683 -1.351 1.00 0.00 H new ATOM 0 HA LEU A 343 29.194 3.941 0.779 1.00 0.00 H new ATOM 0 HB2 LEU A 343 28.427 2.204 -0.704 1.00 0.00 H new ATOM 0 HB3 LEU A 343 28.723 3.635 -1.672 1.00 0.00 H new ATOM 0 HG LEU A 343 31.203 2.438 -1.764 1.00 0.00 H new ATOM 0 HD11 LEU A 343 30.813 0.025 -2.220 1.00 0.00 H new ATOM 0 HD12 LEU A 343 30.370 0.439 -0.547 1.00 0.00 H new ATOM 0 HD13 LEU A 343 29.101 0.220 -1.775 1.00 0.00 H new ATOM 0 HD21 LEU A 343 30.517 1.691 -4.044 1.00 0.00 H new ATOM 0 HD22 LEU A 343 28.808 1.889 -3.590 1.00 0.00 H new ATOM 0 HD23 LEU A 343 29.874 3.311 -3.684 1.00 0.00 H new ATOM 128 N SER A 344 32.065 2.545 0.763 1.00 0.00 N ATOM 129 CA SER A 344 32.936 1.613 1.467 1.00 0.00 C ATOM 130 C SER A 344 33.337 2.195 2.817 1.00 0.00 C ATOM 131 O SER A 344 34.075 1.573 3.581 1.00 0.00 O ATOM 132 CB SER A 344 34.189 1.336 0.636 1.00 0.00 C ATOM 133 OG SER A 344 35.070 0.505 1.380 1.00 0.00 O ATOM 0 H SER A 344 32.553 3.233 0.190 1.00 0.00 H new ATOM 0 HA SER A 344 32.397 0.679 1.624 1.00 0.00 H new ATOM 0 HB2 SER A 344 33.918 0.851 -0.302 1.00 0.00 H new ATOM 0 HB3 SER A 344 34.684 2.273 0.379 1.00 0.00 H new ATOM 0 HG SER A 344 34.798 0.500 2.321 1.00 0.00 H new ATOM 139 N ALA A 345 32.842 3.398 3.098 1.00 0.00 N ATOM 140 CA ALA A 345 33.145 4.078 4.353 1.00 0.00 C ATOM 141 C ALA A 345 31.871 4.319 5.154 1.00 0.00 C ATOM 142 O ALA A 345 31.827 5.194 6.020 1.00 0.00 O ATOM 143 CB ALA A 345 33.820 5.419 4.061 1.00 0.00 C ATOM 0 H ALA A 345 32.229 3.921 2.473 1.00 0.00 H new ATOM 0 HA ALA A 345 33.814 3.446 4.937 1.00 0.00 H new ATOM 0 HB1 ALA A 345 34.045 5.925 5.000 1.00 0.00 H new ATOM 0 HB2 ALA A 345 34.745 5.248 3.510 1.00 0.00 H new ATOM 0 HB3 ALA A 345 33.152 6.041 3.465 1.00 0.00 H new ATOM 149 N GLU A 346 30.835 3.543 4.858 1.00 0.00 N ATOM 150 CA GLU A 346 29.561 3.688 5.556 1.00 0.00 C ATOM 151 C GLU A 346 28.833 2.351 5.629 1.00 0.00 C ATOM 152 O GLU A 346 27.646 2.264 5.311 1.00 0.00 O ATOM 153 CB GLU A 346 28.684 4.705 4.829 1.00 0.00 C ATOM 154 CG GLU A 346 28.638 4.361 3.341 1.00 0.00 C ATOM 155 CD GLU A 346 27.191 4.286 2.865 1.00 0.00 C ATOM 156 OE1 GLU A 346 26.670 5.307 2.448 1.00 0.00 O ATOM 157 OE2 GLU A 346 26.624 3.207 2.925 1.00 0.00 O ATOM 0 H GLU A 346 30.850 2.813 4.146 1.00 0.00 H new ATOM 0 HA GLU A 346 29.762 4.035 6.570 1.00 0.00 H new ATOM 0 HB2 GLU A 346 27.677 4.698 5.247 1.00 0.00 H new ATOM 0 HB3 GLU A 346 29.081 5.710 4.969 1.00 0.00 H new ATOM 0 HG2 GLU A 346 29.179 5.115 2.769 1.00 0.00 H new ATOM 0 HG3 GLU A 346 29.137 3.408 3.164 1.00 0.00 H new ATOM 164 N LEU A 347 29.552 1.314 6.049 1.00 0.00 N ATOM 165 CA LEU A 347 28.967 -0.019 6.164 1.00 0.00 C ATOM 166 C LEU A 347 29.177 -0.572 7.569 1.00 0.00 C ATOM 167 O LEU A 347 28.759 -1.687 7.880 1.00 0.00 O ATOM 168 CB LEU A 347 29.600 -0.958 5.135 1.00 0.00 C ATOM 169 CG LEU A 347 31.094 -1.110 5.428 1.00 0.00 C ATOM 170 CD1 LEU A 347 31.379 -2.531 5.918 1.00 0.00 C ATOM 171 CD2 LEU A 347 31.891 -0.845 4.148 1.00 0.00 C ATOM 0 H LEU A 347 30.535 1.370 6.314 1.00 0.00 H new ATOM 0 HA LEU A 347 27.896 0.052 5.972 1.00 0.00 H new ATOM 0 HB2 LEU A 347 29.112 -1.932 5.168 1.00 0.00 H new ATOM 0 HB3 LEU A 347 29.455 -0.563 4.130 1.00 0.00 H new ATOM 0 HG LEU A 347 31.387 -0.396 6.197 1.00 0.00 H new ATOM 0 HD11 LEU A 347 32.444 -2.637 6.126 1.00 0.00 H new ATOM 0 HD12 LEU A 347 30.810 -2.723 6.828 1.00 0.00 H new ATOM 0 HD13 LEU A 347 31.086 -3.246 5.149 1.00 0.00 H new ATOM 0 HD21 LEU A 347 32.956 -0.953 4.354 1.00 0.00 H new ATOM 0 HD22 LEU A 347 31.596 -1.561 3.381 1.00 0.00 H new ATOM 0 HD23 LEU A 347 31.690 0.167 3.797 1.00 0.00 H new ATOM 183 N PHE A 348 29.824 0.221 8.415 1.00 0.00 N ATOM 184 CA PHE A 348 30.083 -0.186 9.790 1.00 0.00 C ATOM 185 C PHE A 348 29.806 0.974 10.740 1.00 0.00 C ATOM 186 O PHE A 348 29.800 0.805 11.960 1.00 0.00 O ATOM 187 CB PHE A 348 31.539 -0.639 9.939 1.00 0.00 C ATOM 188 CG PHE A 348 32.373 -0.044 8.826 1.00 0.00 C ATOM 189 CD1 PHE A 348 32.341 1.334 8.588 1.00 0.00 C ATOM 190 CD2 PHE A 348 33.176 -0.873 8.032 1.00 0.00 C ATOM 191 CE1 PHE A 348 33.111 1.886 7.557 1.00 0.00 C ATOM 192 CE2 PHE A 348 33.947 -0.321 7.002 1.00 0.00 C ATOM 193 CZ PHE A 348 33.915 1.057 6.764 1.00 0.00 C ATOM 0 H PHE A 348 30.178 1.147 8.174 1.00 0.00 H new ATOM 0 HA PHE A 348 29.423 -1.017 10.039 1.00 0.00 H new ATOM 0 HB2 PHE A 348 31.930 -0.326 10.907 1.00 0.00 H new ATOM 0 HB3 PHE A 348 31.597 -1.727 9.908 1.00 0.00 H new ATOM 0 HD1 PHE A 348 31.722 1.973 9.200 1.00 0.00 H new ATOM 0 HD2 PHE A 348 33.200 -1.937 8.214 1.00 0.00 H new ATOM 0 HE1 PHE A 348 33.085 2.950 7.373 1.00 0.00 H new ATOM 0 HE2 PHE A 348 34.567 -0.960 6.391 1.00 0.00 H new ATOM 0 HZ PHE A 348 34.510 1.482 5.969 1.00 0.00 H new ATOM 203 N HIS A 349 29.589 2.154 10.167 1.00 0.00 N ATOM 204 CA HIS A 349 29.324 3.344 10.961 1.00 0.00 C ATOM 205 C HIS A 349 28.111 3.139 11.863 1.00 0.00 C ATOM 206 O HIS A 349 27.892 3.906 12.801 1.00 0.00 O ATOM 207 CB HIS A 349 29.100 4.552 10.043 1.00 0.00 C ATOM 208 CG HIS A 349 27.917 4.313 9.141 1.00 0.00 C ATOM 209 ND1 HIS A 349 27.559 3.250 8.349 1.00 0.00 N flip ATOM 210 CD2 HIS A 349 26.928 5.268 8.959 1.00 0.00 C flip ATOM 211 CE1 HIS A 349 26.370 3.538 7.687 1.00 0.00 C flip ATOM 212 NE2 HIS A 349 26.033 4.766 8.090 1.00 0.00 N flip ATOM 0 H HIS A 349 29.592 2.309 9.159 1.00 0.00 H new ATOM 0 HA HIS A 349 30.192 3.532 11.593 1.00 0.00 H new ATOM 0 HB2 HIS A 349 28.933 5.447 10.643 1.00 0.00 H new ATOM 0 HB3 HIS A 349 29.992 4.732 9.443 1.00 0.00 H new ATOM 0 HD2 HIS A 349 26.885 6.239 9.430 1.00 0.00 H new ATOM 0 HE1 HIS A 349 25.834 2.905 6.996 1.00 0.00 H new ATOM 0 HE2 HIS A 349 25.199 5.262 7.777 1.00 0.00 H new ATOM 220 N LEU A 350 27.329 2.099 11.577 1.00 0.00 N ATOM 221 CA LEU A 350 26.142 1.797 12.373 1.00 0.00 C ATOM 222 C LEU A 350 26.206 0.370 12.908 1.00 0.00 C ATOM 223 O LEU A 350 25.224 -0.370 12.846 1.00 0.00 O ATOM 224 CB LEU A 350 24.883 1.967 11.518 1.00 0.00 C ATOM 225 CG LEU A 350 24.841 3.383 10.943 1.00 0.00 C ATOM 226 CD1 LEU A 350 23.622 3.530 10.029 1.00 0.00 C ATOM 227 CD2 LEU A 350 24.746 4.407 12.081 1.00 0.00 C ATOM 0 H LEU A 350 27.495 1.455 10.804 1.00 0.00 H new ATOM 0 HA LEU A 350 26.106 2.488 13.215 1.00 0.00 H new ATOM 0 HB2 LEU A 350 24.878 1.235 10.710 1.00 0.00 H new ATOM 0 HB3 LEU A 350 23.994 1.782 12.121 1.00 0.00 H new ATOM 0 HG LEU A 350 25.752 3.561 10.372 1.00 0.00 H new ATOM 0 HD11 LEU A 350 23.594 4.540 9.620 1.00 0.00 H new ATOM 0 HD12 LEU A 350 23.690 2.810 9.213 1.00 0.00 H new ATOM 0 HD13 LEU A 350 22.713 3.345 10.602 1.00 0.00 H new ATOM 0 HD21 LEU A 350 24.717 5.413 11.663 1.00 0.00 H new ATOM 0 HD22 LEU A 350 23.839 4.227 12.658 1.00 0.00 H new ATOM 0 HD23 LEU A 350 25.615 4.310 12.732 1.00 0.00 H new ATOM 239 N SER A 351 27.367 -0.008 13.432 1.00 0.00 N ATOM 240 CA SER A 351 27.548 -1.350 13.974 1.00 0.00 C ATOM 241 C SER A 351 26.356 -1.742 14.842 1.00 0.00 C ATOM 242 O SER A 351 26.243 -1.314 15.990 1.00 0.00 O ATOM 243 CB SER A 351 28.830 -1.409 14.805 1.00 0.00 C ATOM 244 OG SER A 351 28.788 -2.549 15.652 1.00 0.00 O ATOM 0 H SER A 351 28.191 0.590 13.493 1.00 0.00 H new ATOM 0 HA SER A 351 27.623 -2.051 13.143 1.00 0.00 H new ATOM 0 HB2 SER A 351 29.700 -1.460 14.150 1.00 0.00 H new ATOM 0 HB3 SER A 351 28.933 -0.502 15.401 1.00 0.00 H new ATOM 0 HG SER A 351 29.609 -2.591 16.185 1.00 0.00 H new ATOM 250 N GLY A 352 25.469 -2.556 14.281 1.00 0.00 N ATOM 251 CA GLY A 352 24.285 -2.999 15.005 1.00 0.00 C ATOM 252 C GLY A 352 23.077 -2.995 14.080 1.00 0.00 C ATOM 253 O GLY A 352 22.320 -3.962 14.021 1.00 0.00 O ATOM 0 H GLY A 352 25.547 -2.921 13.332 1.00 0.00 H new ATOM 0 HA2 GLY A 352 24.446 -4.001 15.402 1.00 0.00 H new ATOM 0 HA3 GLY A 352 24.103 -2.344 15.857 1.00 0.00 H new ATOM 257 N ILE A 353 22.915 -1.899 13.349 1.00 0.00 N ATOM 258 CA ILE A 353 21.809 -1.772 12.413 1.00 0.00 C ATOM 259 C ILE A 353 22.234 -2.265 11.034 1.00 0.00 C ATOM 260 O ILE A 353 21.487 -2.960 10.350 1.00 0.00 O ATOM 261 CB ILE A 353 21.367 -0.311 12.323 1.00 0.00 C ATOM 262 CG1 ILE A 353 20.853 0.150 13.689 1.00 0.00 C ATOM 263 CG2 ILE A 353 20.249 -0.178 11.288 1.00 0.00 C ATOM 264 CD1 ILE A 353 21.467 1.508 14.033 1.00 0.00 C ATOM 0 H ILE A 353 23.534 -1.089 13.387 1.00 0.00 H new ATOM 0 HA ILE A 353 20.975 -2.378 12.768 1.00 0.00 H new ATOM 0 HB ILE A 353 22.214 0.307 12.024 1.00 0.00 H new ATOM 0 HG12 ILE A 353 19.766 0.224 13.674 1.00 0.00 H new ATOM 0 HG13 ILE A 353 21.112 -0.583 14.453 1.00 0.00 H new ATOM 0 HG21 ILE A 353 19.934 0.864 11.224 1.00 0.00 H new ATOM 0 HG22 ILE A 353 20.613 -0.507 10.315 1.00 0.00 H new ATOM 0 HG23 ILE A 353 19.402 -0.795 11.586 1.00 0.00 H new ATOM 0 HD11 ILE A 353 21.101 1.837 15.006 1.00 0.00 H new ATOM 0 HD12 ILE A 353 22.553 1.419 14.065 1.00 0.00 H new ATOM 0 HD13 ILE A 353 21.185 2.238 13.274 1.00 0.00 H new ATOM 276 N MET A 354 23.450 -1.901 10.643 1.00 0.00 N ATOM 277 CA MET A 354 23.990 -2.303 9.349 1.00 0.00 C ATOM 278 C MET A 354 24.317 -3.790 9.348 1.00 0.00 C ATOM 279 O MET A 354 24.424 -4.415 8.293 1.00 0.00 O ATOM 280 CB MET A 354 25.259 -1.508 9.043 1.00 0.00 C ATOM 281 CG MET A 354 26.346 -1.883 10.051 1.00 0.00 C ATOM 282 SD MET A 354 27.265 -3.317 9.436 1.00 0.00 S ATOM 283 CE MET A 354 28.112 -3.727 10.983 1.00 0.00 C ATOM 0 H MET A 354 24.081 -1.328 11.203 1.00 0.00 H new ATOM 0 HA MET A 354 23.239 -2.102 8.585 1.00 0.00 H new ATOM 0 HB2 MET A 354 25.599 -1.719 8.029 1.00 0.00 H new ATOM 0 HB3 MET A 354 25.053 -0.439 9.094 1.00 0.00 H new ATOM 0 HG2 MET A 354 27.022 -1.042 10.204 1.00 0.00 H new ATOM 0 HG3 MET A 354 25.898 -2.111 11.018 1.00 0.00 H new ATOM 0 HE1 MET A 354 28.483 -4.751 10.935 1.00 0.00 H new ATOM 0 HE2 MET A 354 28.949 -3.045 11.131 1.00 0.00 H new ATOM 0 HE3 MET A 354 27.415 -3.633 11.816 1.00 0.00 H new ATOM 293 N ALA A 355 24.476 -4.346 10.542 1.00 0.00 N ATOM 294 CA ALA A 355 24.795 -5.759 10.683 1.00 0.00 C ATOM 295 C ALA A 355 23.533 -6.599 10.555 1.00 0.00 C ATOM 296 O ALA A 355 23.599 -7.827 10.482 1.00 0.00 O ATOM 297 CB ALA A 355 25.447 -6.011 12.043 1.00 0.00 C ATOM 0 H ALA A 355 24.389 -3.841 11.424 1.00 0.00 H new ATOM 0 HA ALA A 355 25.490 -6.042 9.892 1.00 0.00 H new ATOM 0 HB1 ALA A 355 25.683 -7.070 12.142 1.00 0.00 H new ATOM 0 HB2 ALA A 355 26.363 -5.426 12.121 1.00 0.00 H new ATOM 0 HB3 ALA A 355 24.760 -5.717 12.836 1.00 0.00 H new ATOM 303 N LEU A 356 22.384 -5.928 10.528 1.00 0.00 N ATOM 304 CA LEU A 356 21.110 -6.620 10.404 1.00 0.00 C ATOM 305 C LEU A 356 20.266 -5.980 9.310 1.00 0.00 C ATOM 306 O LEU A 356 19.212 -6.502 8.946 1.00 0.00 O ATOM 307 CB LEU A 356 20.366 -6.582 11.742 1.00 0.00 C ATOM 308 CG LEU A 356 20.112 -5.126 12.160 1.00 0.00 C ATOM 309 CD1 LEU A 356 18.946 -4.512 11.367 1.00 0.00 C ATOM 310 CD2 LEU A 356 19.778 -5.080 13.653 1.00 0.00 C ATOM 0 H LEU A 356 22.312 -4.912 10.590 1.00 0.00 H new ATOM 0 HA LEU A 356 21.296 -7.659 10.133 1.00 0.00 H new ATOM 0 HB2 LEU A 356 19.419 -7.115 11.656 1.00 0.00 H new ATOM 0 HB3 LEU A 356 20.951 -7.092 12.507 1.00 0.00 H new ATOM 0 HG LEU A 356 21.013 -4.550 11.951 1.00 0.00 H new ATOM 0 HD11 LEU A 356 18.792 -3.481 11.686 1.00 0.00 H new ATOM 0 HD12 LEU A 356 19.180 -4.531 10.303 1.00 0.00 H new ATOM 0 HD13 LEU A 356 18.039 -5.088 11.549 1.00 0.00 H new ATOM 0 HD21 LEU A 356 19.597 -4.048 13.954 1.00 0.00 H new ATOM 0 HD22 LEU A 356 18.886 -5.676 13.845 1.00 0.00 H new ATOM 0 HD23 LEU A 356 20.613 -5.483 14.225 1.00 0.00 H new ATOM 322 N ILE A 357 20.741 -4.847 8.792 1.00 0.00 N ATOM 323 CA ILE A 357 20.028 -4.139 7.733 1.00 0.00 C ATOM 324 C ILE A 357 19.427 -5.143 6.755 1.00 0.00 C ATOM 325 O ILE A 357 18.269 -5.025 6.357 1.00 0.00 O ATOM 326 CB ILE A 357 20.998 -3.188 6.992 1.00 0.00 C ATOM 327 CG1 ILE A 357 20.794 -1.734 7.456 1.00 0.00 C ATOM 328 CG2 ILE A 357 20.801 -3.259 5.467 1.00 0.00 C ATOM 329 CD1 ILE A 357 19.369 -1.255 7.152 1.00 0.00 C ATOM 0 H ILE A 357 21.611 -4.404 9.087 1.00 0.00 H new ATOM 0 HA ILE A 357 19.224 -3.549 8.173 1.00 0.00 H new ATOM 0 HB ILE A 357 22.011 -3.512 7.232 1.00 0.00 H new ATOM 0 HG12 ILE A 357 20.986 -1.660 8.526 1.00 0.00 H new ATOM 0 HG13 ILE A 357 21.514 -1.085 6.957 1.00 0.00 H new ATOM 0 HG21 ILE A 357 21.498 -2.579 4.978 1.00 0.00 H new ATOM 0 HG22 ILE A 357 20.986 -4.277 5.123 1.00 0.00 H new ATOM 0 HG23 ILE A 357 19.779 -2.972 5.218 1.00 0.00 H new ATOM 0 HD11 ILE A 357 19.251 -0.225 7.490 1.00 0.00 H new ATOM 0 HD12 ILE A 357 19.189 -1.308 6.078 1.00 0.00 H new ATOM 0 HD13 ILE A 357 18.653 -1.891 7.672 1.00 0.00 H new ATOM 341 N ALA A 358 20.231 -6.128 6.376 1.00 0.00 N ATOM 342 CA ALA A 358 19.780 -7.153 5.441 1.00 0.00 C ATOM 343 C ALA A 358 19.138 -8.317 6.188 1.00 0.00 C ATOM 344 O ALA A 358 18.368 -9.087 5.614 1.00 0.00 O ATOM 345 CB ALA A 358 20.962 -7.662 4.615 1.00 0.00 C ATOM 0 H ALA A 358 21.192 -6.240 6.698 1.00 0.00 H new ATOM 0 HA ALA A 358 19.037 -6.711 4.777 1.00 0.00 H new ATOM 0 HB1 ALA A 358 20.617 -8.427 3.919 1.00 0.00 H new ATOM 0 HB2 ALA A 358 21.399 -6.834 4.057 1.00 0.00 H new ATOM 0 HB3 ALA A 358 21.714 -8.088 5.280 1.00 0.00 H new ATOM 351 N SER A 359 19.460 -8.439 7.471 1.00 0.00 N ATOM 352 CA SER A 359 18.908 -9.514 8.288 1.00 0.00 C ATOM 353 C SER A 359 17.603 -9.071 8.943 1.00 0.00 C ATOM 354 O SER A 359 16.976 -9.833 9.677 1.00 0.00 O ATOM 355 CB SER A 359 19.912 -9.918 9.366 1.00 0.00 C ATOM 356 OG SER A 359 19.811 -11.316 9.601 1.00 0.00 O ATOM 0 H SER A 359 20.095 -7.812 7.965 1.00 0.00 H new ATOM 0 HA SER A 359 18.706 -10.369 7.643 1.00 0.00 H new ATOM 0 HB2 SER A 359 20.924 -9.663 9.051 1.00 0.00 H new ATOM 0 HB3 SER A 359 19.716 -9.368 10.286 1.00 0.00 H new ATOM 0 HG SER A 359 20.455 -11.579 10.291 1.00 0.00 H new ATOM 362 N GLY A 360 17.202 -7.833 8.669 1.00 0.00 N ATOM 363 CA GLY A 360 15.970 -7.298 9.237 1.00 0.00 C ATOM 364 C GLY A 360 15.293 -6.339 8.264 1.00 0.00 C ATOM 365 O GLY A 360 15.078 -5.169 8.580 1.00 0.00 O ATOM 0 H GLY A 360 17.707 -7.187 8.063 1.00 0.00 H new ATOM 0 HA2 GLY A 360 15.291 -8.116 9.479 1.00 0.00 H new ATOM 0 HA3 GLY A 360 16.190 -6.780 10.170 1.00 0.00 H new ATOM 369 N VAL A 361 14.958 -6.844 7.081 1.00 0.00 N ATOM 370 CA VAL A 361 14.304 -6.022 6.069 1.00 0.00 C ATOM 371 C VAL A 361 13.858 -6.880 4.889 1.00 0.00 C ATOM 372 O VAL A 361 13.403 -6.361 3.869 1.00 0.00 O ATOM 373 CB VAL A 361 15.260 -4.933 5.580 1.00 0.00 C ATOM 374 CG1 VAL A 361 16.144 -5.488 4.460 1.00 0.00 C ATOM 375 CG2 VAL A 361 14.451 -3.747 5.047 1.00 0.00 C ATOM 0 H VAL A 361 15.127 -7.810 6.801 1.00 0.00 H new ATOM 0 HA VAL A 361 13.426 -5.557 6.518 1.00 0.00 H new ATOM 0 HB VAL A 361 15.888 -4.606 6.409 1.00 0.00 H new ATOM 0 HG11 VAL A 361 16.824 -4.710 4.114 1.00 0.00 H new ATOM 0 HG12 VAL A 361 16.721 -6.333 4.837 1.00 0.00 H new ATOM 0 HG13 VAL A 361 15.517 -5.817 3.631 1.00 0.00 H new ATOM 0 HG21 VAL A 361 15.131 -2.970 4.698 1.00 0.00 H new ATOM 0 HG22 VAL A 361 13.823 -4.077 4.220 1.00 0.00 H new ATOM 0 HG23 VAL A 361 13.822 -3.348 5.843 1.00 0.00 H new ATOM 385 N VAL A 362 13.991 -8.194 5.034 1.00 0.00 N ATOM 386 CA VAL A 362 13.598 -9.113 3.971 1.00 0.00 C ATOM 387 C VAL A 362 12.086 -9.088 3.774 1.00 0.00 C ATOM 388 O VAL A 362 11.573 -8.368 2.918 1.00 0.00 O ATOM 389 CB VAL A 362 14.048 -10.533 4.316 1.00 0.00 C ATOM 390 CG1 VAL A 362 13.475 -11.514 3.291 1.00 0.00 C ATOM 391 CG2 VAL A 362 15.577 -10.603 4.286 1.00 0.00 C ATOM 0 H VAL A 362 14.365 -8.644 5.870 1.00 0.00 H new ATOM 0 HA VAL A 362 14.078 -8.796 3.045 1.00 0.00 H new ATOM 0 HB VAL A 362 13.689 -10.796 5.311 1.00 0.00 H new ATOM 0 HG11 VAL A 362 13.796 -12.526 3.537 1.00 0.00 H new ATOM 0 HG12 VAL A 362 12.386 -11.464 3.309 1.00 0.00 H new ATOM 0 HG13 VAL A 362 13.834 -11.251 2.296 1.00 0.00 H new ATOM 0 HG21 VAL A 362 15.900 -11.615 4.532 1.00 0.00 H new ATOM 0 HG22 VAL A 362 15.934 -10.340 3.290 1.00 0.00 H new ATOM 0 HG23 VAL A 362 15.988 -9.904 5.015 1.00 0.00 H new ATOM 401 N MET A 363 11.377 -9.880 4.572 1.00 0.00 N ATOM 402 CA MET A 363 9.924 -9.942 4.477 1.00 0.00 C ATOM 403 C MET A 363 9.486 -10.061 3.021 1.00 0.00 C ATOM 404 O MET A 363 10.315 -10.225 2.126 1.00 0.00 O ATOM 405 CB MET A 363 9.307 -8.688 5.098 1.00 0.00 C ATOM 406 CG MET A 363 9.473 -8.736 6.618 1.00 0.00 C ATOM 407 SD MET A 363 8.683 -7.287 7.360 1.00 0.00 S ATOM 408 CE MET A 363 8.544 -7.939 9.041 1.00 0.00 C ATOM 0 H MET A 363 11.782 -10.484 5.287 1.00 0.00 H new ATOM 0 HA MET A 363 9.580 -10.823 5.020 1.00 0.00 H new ATOM 0 HB2 MET A 363 9.789 -7.796 4.697 1.00 0.00 H new ATOM 0 HB3 MET A 363 8.250 -8.623 4.839 1.00 0.00 H new ATOM 0 HG2 MET A 363 9.028 -9.649 7.014 1.00 0.00 H new ATOM 0 HG3 MET A 363 10.531 -8.759 6.878 1.00 0.00 H new ATOM 0 HE1 MET A 363 8.074 -7.194 9.683 1.00 0.00 H new ATOM 0 HE2 MET A 363 7.937 -8.844 9.031 1.00 0.00 H new ATOM 0 HE3 MET A 363 9.537 -8.173 9.424 1.00 0.00 H new ATOM 418 N ARG A 364 8.179 -9.980 2.793 1.00 0.00 N ATOM 419 CA ARG A 364 7.638 -10.082 1.441 1.00 0.00 C ATOM 420 C ARG A 364 6.587 -9.004 1.199 1.00 0.00 C ATOM 421 O ARG A 364 5.442 -9.305 0.864 1.00 0.00 O ATOM 422 CB ARG A 364 7.012 -11.462 1.232 1.00 0.00 C ATOM 423 CG ARG A 364 8.068 -12.545 1.468 1.00 0.00 C ATOM 424 CD ARG A 364 7.968 -13.604 0.369 1.00 0.00 C ATOM 425 NE ARG A 364 8.720 -14.795 0.748 1.00 0.00 N ATOM 426 CZ ARG A 364 10.045 -14.828 0.660 1.00 0.00 C ATOM 427 NH1 ARG A 364 10.697 -13.785 0.222 1.00 0.00 N ATOM 428 NH2 ARG A 364 10.696 -15.903 1.009 1.00 0.00 N ATOM 0 H ARG A 364 7.478 -9.845 3.522 1.00 0.00 H new ATOM 0 HA ARG A 364 8.455 -9.941 0.733 1.00 0.00 H new ATOM 0 HB2 ARG A 364 6.175 -11.600 1.916 1.00 0.00 H new ATOM 0 HB3 ARG A 364 6.613 -11.542 0.221 1.00 0.00 H new ATOM 0 HG2 ARG A 364 9.064 -12.102 1.471 1.00 0.00 H new ATOM 0 HG3 ARG A 364 7.920 -13.005 2.445 1.00 0.00 H new ATOM 0 HD2 ARG A 364 6.923 -13.864 0.198 1.00 0.00 H new ATOM 0 HD3 ARG A 364 8.355 -13.204 -0.568 1.00 0.00 H new ATOM 0 HE ARG A 364 8.220 -15.617 1.087 1.00 0.00 H new ATOM 0 HH11 ARG A 364 10.189 -12.944 -0.053 1.00 0.00 H new ATOM 0 HH12 ARG A 364 11.714 -13.811 0.155 1.00 0.00 H new ATOM 0 HH21 ARG A 364 10.188 -16.719 1.350 1.00 0.00 H new ATOM 0 HH22 ARG A 364 11.713 -15.928 0.941 1.00 0.00 H new ATOM 442 N PRO A 365 6.957 -7.763 1.361 1.00 0.00 N ATOM 443 CA PRO A 365 6.030 -6.612 1.156 1.00 0.00 C ATOM 444 C PRO A 365 5.605 -6.472 -0.303 1.00 0.00 C ATOM 445 O PRO A 365 4.415 -6.380 -0.607 1.00 0.00 O ATOM 446 CB PRO A 365 6.846 -5.396 1.604 1.00 0.00 C ATOM 447 CG PRO A 365 8.274 -5.818 1.505 1.00 0.00 C ATOM 448 CD PRO A 365 8.302 -7.319 1.760 1.00 0.00 C ATOM 0 HA PRO A 365 5.101 -6.733 1.714 1.00 0.00 H new ATOM 0 HB2 PRO A 365 6.646 -4.533 0.968 1.00 0.00 H new ATOM 0 HB3 PRO A 365 6.592 -5.106 2.624 1.00 0.00 H new ATOM 0 HG2 PRO A 365 8.680 -5.584 0.521 1.00 0.00 H new ATOM 0 HG3 PRO A 365 8.886 -5.289 2.236 1.00 0.00 H new ATOM 0 HD2 PRO A 365 9.077 -7.811 1.173 1.00 0.00 H new ATOM 0 HD3 PRO A 365 8.504 -7.544 2.807 1.00 0.00 H new ATOM 456 N LYS A 366 6.584 -6.453 -1.202 1.00 0.00 N ATOM 457 CA LYS A 366 6.299 -6.322 -2.625 1.00 0.00 C ATOM 458 C LYS A 366 5.489 -5.058 -2.895 1.00 0.00 C ATOM 459 O LYS A 366 4.986 -4.855 -4.000 1.00 0.00 O ATOM 460 CB LYS A 366 5.521 -7.543 -3.118 1.00 0.00 C ATOM 461 CG LYS A 366 6.265 -8.819 -2.718 1.00 0.00 C ATOM 462 CD LYS A 366 5.466 -10.041 -3.172 1.00 0.00 C ATOM 463 CE LYS A 366 4.482 -10.448 -2.074 1.00 0.00 C ATOM 464 NZ LYS A 366 3.307 -11.129 -2.687 1.00 0.00 N ATOM 0 H LYS A 366 7.575 -6.526 -0.972 1.00 0.00 H new ATOM 0 HA LYS A 366 7.246 -6.255 -3.160 1.00 0.00 H new ATOM 0 HB2 LYS A 366 4.518 -7.545 -2.691 1.00 0.00 H new ATOM 0 HB3 LYS A 366 5.406 -7.501 -4.201 1.00 0.00 H new ATOM 0 HG2 LYS A 366 7.256 -8.831 -3.171 1.00 0.00 H new ATOM 0 HG3 LYS A 366 6.408 -8.846 -1.638 1.00 0.00 H new ATOM 0 HD2 LYS A 366 4.927 -9.814 -4.092 1.00 0.00 H new ATOM 0 HD3 LYS A 366 6.141 -10.868 -3.394 1.00 0.00 H new ATOM 0 HE2 LYS A 366 4.970 -11.113 -1.362 1.00 0.00 H new ATOM 0 HE3 LYS A 366 4.157 -9.569 -1.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 366 2.638 -11.406 -1.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 366 2.837 -10.480 -3.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 366 3.625 -11.977 -3.199 1.00 0.00 H new ATOM 478 N LYS A 367 5.367 -4.212 -1.877 1.00 0.00 N ATOM 479 CA LYS A 367 4.615 -2.970 -2.015 1.00 0.00 C ATOM 480 C LYS A 367 3.313 -3.213 -2.769 1.00 0.00 C ATOM 481 O LYS A 367 3.289 -3.190 -4.000 1.00 0.00 O ATOM 482 CB LYS A 367 5.454 -1.932 -2.763 1.00 0.00 C ATOM 483 CG LYS A 367 6.908 -2.017 -2.294 1.00 0.00 C ATOM 484 CD LYS A 367 7.601 -0.673 -2.533 1.00 0.00 C ATOM 485 CE LYS A 367 9.087 -0.797 -2.195 1.00 0.00 C ATOM 486 NZ LYS A 367 9.791 0.458 -2.584 1.00 0.00 N ATOM 0 H LYS A 367 5.776 -4.362 -0.955 1.00 0.00 H new ATOM 0 HA LYS A 367 4.380 -2.597 -1.018 1.00 0.00 H new ATOM 0 HB2 LYS A 367 5.396 -2.108 -3.837 1.00 0.00 H new ATOM 0 HB3 LYS A 367 5.060 -0.932 -2.582 1.00 0.00 H new ATOM 0 HG2 LYS A 367 6.945 -2.274 -1.235 1.00 0.00 H new ATOM 0 HG3 LYS A 367 7.429 -2.808 -2.833 1.00 0.00 H new ATOM 0 HD2 LYS A 367 7.478 -0.368 -3.572 1.00 0.00 H new ATOM 0 HD3 LYS A 367 7.141 0.100 -1.918 1.00 0.00 H new ATOM 0 HE2 LYS A 367 9.214 -0.982 -1.128 1.00 0.00 H new ATOM 0 HE3 LYS A 367 9.521 -1.648 -2.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 367 10.802 0.374 -2.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 367 9.680 0.616 -3.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 367 9.383 1.261 -2.063 1.00 0.00 H new HETATM 500 N NH2 A 368 2.217 -3.447 -2.099 1.00 0.00 N TER 503 NH2 A 368