USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 261 hydrogens (5 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 337 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 338 SER OG : rot -54:sc= 0.0585 USER MOD Single : A 339 TYR OH : rot 180:sc= -5.17! USER MOD Single : A 340 MET CE :methyl -145:sc= -0.0127 (180deg=-0.998) USER MOD Single : A 342 TYR OH : rot 180:sc= 0 USER MOD Single : A 344 SER OG : rot -32:sc= 0.78 USER MOD Single : A 349 HIS :FLIP no HD1:sc= -3.21 F(o=-4.3,f=-3.2) USER MOD Single : A 351 SER OG : rot 37:sc= 0.818 USER MOD Single : A 354 MET CE :methyl 162:sc= -0.313 (180deg=-1.45) 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 37.961 8.446 -6.396 1.00 0.00 C HETATM 2 O ACE A 336 38.506 8.146 -5.333 1.00 0.00 O HETATM 3 CH3 ACE A 336 38.718 8.348 -7.716 1.00 0.00 C HETATM 0 H1 ACE A 336 38.206 7.649 -8.378 1.00 0.00 H new HETATM 0 H2 ACE A 336 38.758 9.331 -8.186 1.00 0.00 H new HETATM 0 H3 ACE A 336 39.732 7.994 -7.529 1.00 0.00 H new ATOM 7 N LYS A 337 36.703 8.868 -6.469 1.00 0.00 N ATOM 8 CA LYS A 337 35.881 9.004 -5.287 1.00 0.00 C ATOM 9 C LYS A 337 34.430 9.226 -5.697 1.00 0.00 C ATOM 10 O LYS A 337 34.148 9.544 -6.852 1.00 0.00 O ATOM 11 CB LYS A 337 36.377 10.178 -4.441 1.00 0.00 C ATOM 12 CG LYS A 337 36.255 11.475 -5.243 1.00 0.00 C ATOM 13 CD LYS A 337 35.030 12.257 -4.772 1.00 0.00 C ATOM 14 CE LYS A 337 34.636 13.280 -5.837 1.00 0.00 C ATOM 15 NZ LYS A 337 33.422 14.021 -5.390 1.00 0.00 N ATOM 0 H LYS A 337 36.236 9.121 -7.340 1.00 0.00 H new ATOM 0 HA LYS A 337 35.947 8.092 -4.693 1.00 0.00 H new ATOM 0 HB2 LYS A 337 35.794 10.250 -3.523 1.00 0.00 H new ATOM 0 HB3 LYS A 337 37.414 10.016 -4.148 1.00 0.00 H new ATOM 0 HG2 LYS A 337 37.154 12.078 -5.117 1.00 0.00 H new ATOM 0 HG3 LYS A 337 36.168 11.250 -6.306 1.00 0.00 H new ATOM 0 HD2 LYS A 337 34.201 11.575 -4.584 1.00 0.00 H new ATOM 0 HD3 LYS A 337 35.248 12.762 -3.831 1.00 0.00 H new ATOM 0 HE2 LYS A 337 35.457 13.976 -6.009 1.00 0.00 H new ATOM 0 HE3 LYS A 337 34.440 12.778 -6.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 337 33.154 14.717 -6.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 337 32.639 13.351 -5.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 337 33.625 14.512 -4.496 1.00 0.00 H new ATOM 29 N SER A 338 33.535 9.037 -4.737 1.00 0.00 N ATOM 30 CA SER A 338 32.091 9.195 -4.945 1.00 0.00 C ATOM 31 C SER A 338 31.447 7.852 -5.267 1.00 0.00 C ATOM 32 O SER A 338 30.378 7.799 -5.876 1.00 0.00 O ATOM 33 CB SER A 338 31.783 10.188 -6.069 1.00 0.00 C ATOM 34 OG SER A 338 30.484 10.730 -5.869 1.00 0.00 O ATOM 0 H SER A 338 33.785 8.768 -3.785 1.00 0.00 H new ATOM 0 HA SER A 338 31.675 9.588 -4.017 1.00 0.00 H new ATOM 0 HB2 SER A 338 32.526 10.986 -6.080 1.00 0.00 H new ATOM 0 HB3 SER A 338 31.837 9.689 -7.037 1.00 0.00 H new ATOM 0 HG SER A 338 29.836 10.001 -5.779 1.00 0.00 H new ATOM 40 N TYR A 339 32.097 6.770 -4.851 1.00 0.00 N ATOM 41 CA TYR A 339 31.558 5.440 -5.103 1.00 0.00 C ATOM 42 C TYR A 339 32.193 4.403 -4.160 1.00 0.00 C ATOM 43 O TYR A 339 31.979 4.460 -2.950 1.00 0.00 O ATOM 44 CB TYR A 339 31.762 5.078 -6.582 1.00 0.00 C ATOM 45 CG TYR A 339 32.981 5.788 -7.131 1.00 0.00 C ATOM 46 CD1 TYR A 339 34.174 5.821 -6.399 1.00 0.00 C ATOM 47 CD2 TYR A 339 32.908 6.418 -8.379 1.00 0.00 C ATOM 48 CE1 TYR A 339 35.295 6.483 -6.916 1.00 0.00 C ATOM 49 CE2 TYR A 339 34.028 7.080 -8.895 1.00 0.00 C ATOM 50 CZ TYR A 339 35.221 7.112 -8.164 1.00 0.00 C ATOM 51 OH TYR A 339 36.326 7.766 -8.673 1.00 0.00 O ATOM 0 H TYR A 339 32.983 6.786 -4.346 1.00 0.00 H new ATOM 0 HA TYR A 339 30.488 5.436 -4.896 1.00 0.00 H new ATOM 0 HB2 TYR A 339 31.882 4.000 -6.687 1.00 0.00 H new ATOM 0 HB3 TYR A 339 30.879 5.358 -7.157 1.00 0.00 H new ATOM 0 HD1 TYR A 339 34.230 5.336 -5.436 1.00 0.00 H new ATOM 0 HD2 TYR A 339 31.988 6.393 -8.944 1.00 0.00 H new ATOM 0 HE1 TYR A 339 36.216 6.508 -6.352 1.00 0.00 H new ATOM 0 HE2 TYR A 339 33.972 7.566 -9.858 1.00 0.00 H new ATOM 0 HH TYR A 339 36.106 8.147 -9.548 1.00 0.00 H new ATOM 61 N MET A 340 32.964 3.462 -4.704 1.00 0.00 N ATOM 62 CA MET A 340 33.599 2.437 -3.883 1.00 0.00 C ATOM 63 C MET A 340 34.522 3.067 -2.846 1.00 0.00 C ATOM 64 O MET A 340 35.137 2.369 -2.041 1.00 0.00 O ATOM 65 CB MET A 340 34.401 1.478 -4.769 1.00 0.00 C ATOM 66 CG MET A 340 35.416 2.263 -5.608 1.00 0.00 C ATOM 67 SD MET A 340 36.865 2.656 -4.598 1.00 0.00 S ATOM 68 CE MET A 340 37.598 3.875 -5.717 1.00 0.00 C ATOM 0 H MET A 340 33.162 3.390 -5.702 1.00 0.00 H new ATOM 0 HA MET A 340 32.817 1.884 -3.363 1.00 0.00 H new ATOM 0 HB2 MET A 340 34.918 0.745 -4.150 1.00 0.00 H new ATOM 0 HB3 MET A 340 33.727 0.925 -5.423 1.00 0.00 H new ATOM 0 HG2 MET A 340 35.714 1.677 -6.478 1.00 0.00 H new ATOM 0 HG3 MET A 340 34.962 3.180 -5.982 1.00 0.00 H new ATOM 0 HE1 MET A 340 38.685 3.804 -5.671 1.00 0.00 H new ATOM 0 HE2 MET A 340 37.265 3.680 -6.736 1.00 0.00 H new ATOM 0 HE3 MET A 340 37.287 4.876 -5.419 1.00 0.00 H new ATOM 78 N ALA A 341 34.617 4.389 -2.877 1.00 0.00 N ATOM 79 CA ALA A 341 35.470 5.108 -1.942 1.00 0.00 C ATOM 80 C ALA A 341 34.680 5.591 -0.732 1.00 0.00 C ATOM 81 O ALA A 341 35.192 5.615 0.387 1.00 0.00 O ATOM 82 CB ALA A 341 36.089 6.316 -2.641 1.00 0.00 C ATOM 0 H ALA A 341 34.116 4.983 -3.537 1.00 0.00 H new ATOM 0 HA ALA A 341 36.248 4.425 -1.601 1.00 0.00 H new ATOM 0 HB1 ALA A 341 36.728 6.854 -1.940 1.00 0.00 H new ATOM 0 HB2 ALA A 341 36.684 5.980 -3.490 1.00 0.00 H new ATOM 0 HB3 ALA A 341 35.298 6.978 -2.992 1.00 0.00 H new ATOM 88 N TYR A 342 33.441 6.001 -0.969 1.00 0.00 N ATOM 89 CA TYR A 342 32.603 6.512 0.104 1.00 0.00 C ATOM 90 C TYR A 342 31.712 5.418 0.694 1.00 0.00 C ATOM 91 O TYR A 342 31.637 5.270 1.914 1.00 0.00 O ATOM 92 CB TYR A 342 31.748 7.662 -0.428 1.00 0.00 C ATOM 93 CG TYR A 342 30.366 7.159 -0.751 1.00 0.00 C ATOM 94 CD1 TYR A 342 29.397 7.062 0.254 1.00 0.00 C ATOM 95 CD2 TYR A 342 30.052 6.784 -2.063 1.00 0.00 C ATOM 96 CE1 TYR A 342 28.115 6.589 -0.051 1.00 0.00 C ATOM 97 CE2 TYR A 342 28.770 6.312 -2.370 1.00 0.00 C ATOM 98 CZ TYR A 342 27.801 6.215 -1.363 1.00 0.00 C ATOM 99 OH TYR A 342 26.538 5.749 -1.665 1.00 0.00 O ATOM 0 H TYR A 342 32.998 5.990 -1.888 1.00 0.00 H new ATOM 0 HA TYR A 342 33.250 6.871 0.904 1.00 0.00 H new ATOM 0 HB2 TYR A 342 31.691 8.459 0.313 1.00 0.00 H new ATOM 0 HB3 TYR A 342 32.208 8.088 -1.320 1.00 0.00 H new ATOM 0 HD1 TYR A 342 29.638 7.352 1.266 1.00 0.00 H new ATOM 0 HD2 TYR A 342 30.799 6.859 -2.839 1.00 0.00 H new ATOM 0 HE1 TYR A 342 27.368 6.513 0.726 1.00 0.00 H new ATOM 0 HE2 TYR A 342 28.528 6.023 -3.382 1.00 0.00 H new ATOM 0 HH TYR A 342 26.488 5.535 -2.620 1.00 0.00 H new ATOM 109 N LEU A 343 31.031 4.657 -0.162 1.00 0.00 N ATOM 110 CA LEU A 343 30.154 3.601 0.331 1.00 0.00 C ATOM 111 C LEU A 343 30.963 2.541 1.067 1.00 0.00 C ATOM 112 O LEU A 343 30.414 1.729 1.810 1.00 0.00 O ATOM 113 CB LEU A 343 29.366 2.959 -0.818 1.00 0.00 C ATOM 114 CG LEU A 343 30.320 2.252 -1.785 1.00 0.00 C ATOM 115 CD1 LEU A 343 30.300 0.742 -1.524 1.00 0.00 C ATOM 116 CD2 LEU A 343 29.870 2.513 -3.228 1.00 0.00 C ATOM 0 H LEU A 343 31.068 4.749 -1.177 1.00 0.00 H new ATOM 0 HA LEU A 343 29.443 4.050 1.025 1.00 0.00 H new ATOM 0 HB2 LEU A 343 28.645 2.245 -0.420 1.00 0.00 H new ATOM 0 HB3 LEU A 343 28.798 3.722 -1.350 1.00 0.00 H new ATOM 0 HG LEU A 343 31.329 2.636 -1.634 1.00 0.00 H new ATOM 0 HD11 LEU A 343 30.981 0.244 -2.215 1.00 0.00 H new ATOM 0 HD12 LEU A 343 30.615 0.546 -0.499 1.00 0.00 H new ATOM 0 HD13 LEU A 343 29.290 0.361 -1.672 1.00 0.00 H new ATOM 0 HD21 LEU A 343 30.548 2.010 -3.917 1.00 0.00 H new ATOM 0 HD22 LEU A 343 28.859 2.130 -3.369 1.00 0.00 H new ATOM 0 HD23 LEU A 343 29.882 3.585 -3.425 1.00 0.00 H new ATOM 128 N SER A 344 32.275 2.562 0.860 1.00 0.00 N ATOM 129 CA SER A 344 33.157 1.606 1.515 1.00 0.00 C ATOM 130 C SER A 344 33.629 2.162 2.854 1.00 0.00 C ATOM 131 O SER A 344 34.417 1.530 3.558 1.00 0.00 O ATOM 132 CB SER A 344 34.367 1.315 0.625 1.00 0.00 C ATOM 133 OG SER A 344 35.178 0.327 1.245 1.00 0.00 O ATOM 0 H SER A 344 32.748 3.226 0.248 1.00 0.00 H new ATOM 0 HA SER A 344 32.606 0.681 1.686 1.00 0.00 H new ATOM 0 HB2 SER A 344 34.038 0.969 -0.355 1.00 0.00 H new ATOM 0 HB3 SER A 344 34.943 2.227 0.465 1.00 0.00 H new ATOM 0 HG SER A 344 35.119 0.419 2.219 1.00 0.00 H new ATOM 139 N ALA A 345 33.141 3.354 3.192 1.00 0.00 N ATOM 140 CA ALA A 345 33.513 4.005 4.443 1.00 0.00 C ATOM 141 C ALA A 345 32.279 4.288 5.296 1.00 0.00 C ATOM 142 O ALA A 345 32.337 5.065 6.247 1.00 0.00 O ATOM 143 CB ALA A 345 34.232 5.322 4.144 1.00 0.00 C ATOM 0 H ALA A 345 32.488 3.887 2.617 1.00 0.00 H new ATOM 0 HA ALA A 345 34.174 3.336 4.994 1.00 0.00 H new ATOM 0 HB1 ALA A 345 34.509 5.806 5.081 1.00 0.00 H new ATOM 0 HB2 ALA A 345 35.130 5.122 3.560 1.00 0.00 H new ATOM 0 HB3 ALA A 345 33.570 5.978 3.578 1.00 0.00 H new ATOM 149 N GLU A 346 31.162 3.656 4.947 1.00 0.00 N ATOM 150 CA GLU A 346 29.924 3.856 5.691 1.00 0.00 C ATOM 151 C GLU A 346 29.055 2.604 5.644 1.00 0.00 C ATOM 152 O GLU A 346 27.932 2.638 5.138 1.00 0.00 O ATOM 153 CB GLU A 346 29.151 5.038 5.102 1.00 0.00 C ATOM 154 CG GLU A 346 28.960 4.821 3.601 1.00 0.00 C ATOM 155 CD GLU A 346 27.494 5.008 3.227 1.00 0.00 C ATOM 156 OE1 GLU A 346 26.932 6.024 3.600 1.00 0.00 O ATOM 157 OE2 GLU A 346 26.955 4.133 2.569 1.00 0.00 O ATOM 0 H GLU A 346 31.089 3.008 4.163 1.00 0.00 H new ATOM 0 HA GLU A 346 30.178 4.065 6.730 1.00 0.00 H new ATOM 0 HB2 GLU A 346 28.183 5.135 5.593 1.00 0.00 H new ATOM 0 HB3 GLU A 346 29.693 5.967 5.281 1.00 0.00 H new ATOM 0 HG2 GLU A 346 29.578 5.524 3.043 1.00 0.00 H new ATOM 0 HG3 GLU A 346 29.289 3.819 3.326 1.00 0.00 H new ATOM 164 N LEU A 347 29.578 1.502 6.171 1.00 0.00 N ATOM 165 CA LEU A 347 28.835 0.246 6.181 1.00 0.00 C ATOM 166 C LEU A 347 28.988 -0.459 7.526 1.00 0.00 C ATOM 167 O LEU A 347 28.510 -1.577 7.713 1.00 0.00 O ATOM 168 CB LEU A 347 29.328 -0.665 5.054 1.00 0.00 C ATOM 169 CG LEU A 347 30.839 -0.866 5.179 1.00 0.00 C ATOM 170 CD1 LEU A 347 31.165 -2.359 5.104 1.00 0.00 C ATOM 171 CD2 LEU A 347 31.546 -0.135 4.038 1.00 0.00 C ATOM 0 H LEU A 347 30.505 1.452 6.593 1.00 0.00 H new ATOM 0 HA LEU A 347 27.780 0.469 6.024 1.00 0.00 H new ATOM 0 HB2 LEU A 347 28.818 -1.627 5.101 1.00 0.00 H new ATOM 0 HB3 LEU A 347 29.089 -0.225 4.086 1.00 0.00 H new ATOM 0 HG LEU A 347 31.179 -0.467 6.135 1.00 0.00 H new ATOM 0 HD11 LEU A 347 32.242 -2.501 5.193 1.00 0.00 H new ATOM 0 HD12 LEU A 347 30.661 -2.883 5.917 1.00 0.00 H new ATOM 0 HD13 LEU A 347 30.824 -2.758 4.149 1.00 0.00 H new ATOM 0 HD21 LEU A 347 32.623 -0.278 4.126 1.00 0.00 H new ATOM 0 HD22 LEU A 347 31.204 -0.534 3.083 1.00 0.00 H new ATOM 0 HD23 LEU A 347 31.316 0.929 4.090 1.00 0.00 H new ATOM 183 N PHE A 348 29.664 0.207 8.453 1.00 0.00 N ATOM 184 CA PHE A 348 29.891 -0.347 9.781 1.00 0.00 C ATOM 185 C PHE A 348 29.593 0.705 10.840 1.00 0.00 C ATOM 186 O PHE A 348 29.382 0.387 12.011 1.00 0.00 O ATOM 187 CB PHE A 348 31.346 -0.804 9.911 1.00 0.00 C ATOM 188 CG PHE A 348 32.258 0.403 9.894 1.00 0.00 C ATOM 189 CD1 PHE A 348 32.373 1.176 8.731 1.00 0.00 C ATOM 190 CD2 PHE A 348 32.985 0.750 11.039 1.00 0.00 C ATOM 191 CE1 PHE A 348 33.215 2.294 8.714 1.00 0.00 C ATOM 192 CE2 PHE A 348 33.826 1.868 11.022 1.00 0.00 C ATOM 193 CZ PHE A 348 33.941 2.641 9.859 1.00 0.00 C ATOM 0 H PHE A 348 30.065 1.134 8.309 1.00 0.00 H new ATOM 0 HA PHE A 348 29.229 -1.201 9.926 1.00 0.00 H new ATOM 0 HB2 PHE A 348 31.481 -1.362 10.837 1.00 0.00 H new ATOM 0 HB3 PHE A 348 31.601 -1.477 9.093 1.00 0.00 H new ATOM 0 HD1 PHE A 348 31.812 0.909 7.848 1.00 0.00 H new ATOM 0 HD2 PHE A 348 32.897 0.155 11.936 1.00 0.00 H new ATOM 0 HE1 PHE A 348 33.304 2.889 7.817 1.00 0.00 H new ATOM 0 HE2 PHE A 348 34.387 2.135 11.906 1.00 0.00 H new ATOM 0 HZ PHE A 348 34.590 3.504 9.846 1.00 0.00 H new ATOM 203 N HIS A 349 29.582 1.963 10.414 1.00 0.00 N ATOM 204 CA HIS A 349 29.314 3.070 11.321 1.00 0.00 C ATOM 205 C HIS A 349 27.873 3.023 11.818 1.00 0.00 C ATOM 206 O HIS A 349 27.477 3.812 12.676 1.00 0.00 O ATOM 207 CB HIS A 349 29.574 4.395 10.601 1.00 0.00 C ATOM 208 CG HIS A 349 28.552 4.587 9.514 1.00 0.00 C ATOM 209 ND1 HIS A 349 28.130 3.768 8.497 1.00 0.00 N flip ATOM 210 CD2 HIS A 349 27.827 5.761 9.381 1.00 0.00 C flip ATOM 211 CE1 HIS A 349 27.159 4.421 7.742 1.00 0.00 C flip ATOM 212 NE2 HIS A 349 27.015 5.617 8.317 1.00 0.00 N flip ATOM 0 H HIS A 349 29.755 2.240 9.448 1.00 0.00 H new ATOM 0 HA HIS A 349 29.977 2.986 12.182 1.00 0.00 H new ATOM 0 HB2 HIS A 349 29.525 5.221 11.310 1.00 0.00 H new ATOM 0 HB3 HIS A 349 30.578 4.399 10.175 1.00 0.00 H new ATOM 0 HD2 HIS A 349 27.900 6.632 10.015 1.00 0.00 H new ATOM 0 HE1 HIS A 349 26.635 4.041 6.877 1.00 0.00 H new ATOM 0 HE2 HIS A 349 26.368 6.335 7.990 1.00 0.00 H new ATOM 220 N LEU A 350 27.096 2.089 11.278 1.00 0.00 N ATOM 221 CA LEU A 350 25.700 1.941 11.677 1.00 0.00 C ATOM 222 C LEU A 350 25.365 0.469 11.892 1.00 0.00 C ATOM 223 O LEU A 350 24.350 -0.025 11.400 1.00 0.00 O ATOM 224 CB LEU A 350 24.783 2.522 10.597 1.00 0.00 C ATOM 225 CG LEU A 350 25.006 4.035 10.481 1.00 0.00 C ATOM 226 CD1 LEU A 350 24.191 4.579 9.307 1.00 0.00 C ATOM 227 CD2 LEU A 350 24.563 4.737 11.771 1.00 0.00 C ATOM 0 H LEU A 350 27.407 1.427 10.567 1.00 0.00 H new ATOM 0 HA LEU A 350 25.546 2.481 12.611 1.00 0.00 H new ATOM 0 HB2 LEU A 350 24.985 2.042 9.640 1.00 0.00 H new ATOM 0 HB3 LEU A 350 23.741 2.317 10.843 1.00 0.00 H new ATOM 0 HG LEU A 350 26.067 4.225 10.318 1.00 0.00 H new ATOM 0 HD11 LEU A 350 24.348 5.654 9.222 1.00 0.00 H new ATOM 0 HD12 LEU A 350 24.511 4.092 8.386 1.00 0.00 H new ATOM 0 HD13 LEU A 350 23.133 4.379 9.475 1.00 0.00 H new ATOM 0 HD21 LEU A 350 24.727 5.810 11.676 1.00 0.00 H new ATOM 0 HD22 LEU A 350 23.504 4.545 11.944 1.00 0.00 H new ATOM 0 HD23 LEU A 350 25.143 4.355 12.611 1.00 0.00 H new ATOM 239 N SER A 351 26.226 -0.228 12.626 1.00 0.00 N ATOM 240 CA SER A 351 26.013 -1.645 12.897 1.00 0.00 C ATOM 241 C SER A 351 24.591 -1.888 13.392 1.00 0.00 C ATOM 242 O SER A 351 24.272 -1.623 14.551 1.00 0.00 O ATOM 243 CB SER A 351 27.012 -2.135 13.945 1.00 0.00 C ATOM 244 OG SER A 351 26.889 -1.341 15.118 1.00 0.00 O ATOM 0 H SER A 351 27.072 0.162 13.041 1.00 0.00 H new ATOM 0 HA SER A 351 26.162 -2.198 11.970 1.00 0.00 H new ATOM 0 HB2 SER A 351 26.826 -3.183 14.180 1.00 0.00 H new ATOM 0 HB3 SER A 351 28.027 -2.072 13.554 1.00 0.00 H new ATOM 0 HG SER A 351 25.947 -1.111 15.260 1.00 0.00 H new ATOM 250 N GLY A 352 23.741 -2.384 12.500 1.00 0.00 N ATOM 251 CA GLY A 352 22.353 -2.653 12.845 1.00 0.00 C ATOM 252 C GLY A 352 21.469 -2.366 11.645 1.00 0.00 C ATOM 253 O GLY A 352 20.650 -3.191 11.247 1.00 0.00 O ATOM 0 H GLY A 352 23.989 -2.607 11.536 1.00 0.00 H new ATOM 0 HA2 GLY A 352 22.239 -3.692 13.154 1.00 0.00 H new ATOM 0 HA3 GLY A 352 22.050 -2.034 13.690 1.00 0.00 H new ATOM 257 N ILE A 353 21.665 -1.193 11.061 1.00 0.00 N ATOM 258 CA ILE A 353 20.909 -0.796 9.885 1.00 0.00 C ATOM 259 C ILE A 353 21.692 -1.166 8.632 1.00 0.00 C ATOM 260 O ILE A 353 21.118 -1.417 7.575 1.00 0.00 O ATOM 261 CB ILE A 353 20.666 0.713 9.912 1.00 0.00 C ATOM 262 CG1 ILE A 353 19.754 1.059 11.091 1.00 0.00 C ATOM 263 CG2 ILE A 353 19.999 1.150 8.606 1.00 0.00 C ATOM 264 CD1 ILE A 353 20.341 2.244 11.861 1.00 0.00 C ATOM 0 H ILE A 353 22.341 -0.501 11.383 1.00 0.00 H new ATOM 0 HA ILE A 353 19.949 -1.313 9.880 1.00 0.00 H new ATOM 0 HB ILE A 353 21.618 1.232 10.022 1.00 0.00 H new ATOM 0 HG12 ILE A 353 18.755 1.305 10.731 1.00 0.00 H new ATOM 0 HG13 ILE A 353 19.653 0.197 11.751 1.00 0.00 H new ATOM 0 HG21 ILE A 353 19.827 2.226 8.628 1.00 0.00 H new ATOM 0 HG22 ILE A 353 20.648 0.903 7.766 1.00 0.00 H new ATOM 0 HG23 ILE A 353 19.046 0.632 8.493 1.00 0.00 H new ATOM 0 HD11 ILE A 353 19.691 2.490 12.701 1.00 0.00 H new ATOM 0 HD12 ILE A 353 21.331 1.981 12.233 1.00 0.00 H new ATOM 0 HD13 ILE A 353 20.419 3.106 11.198 1.00 0.00 H new ATOM 276 N MET A 354 23.013 -1.206 8.776 1.00 0.00 N ATOM 277 CA MET A 354 23.895 -1.550 7.667 1.00 0.00 C ATOM 278 C MET A 354 23.872 -3.051 7.417 1.00 0.00 C ATOM 279 O MET A 354 24.222 -3.519 6.334 1.00 0.00 O ATOM 280 CB MET A 354 25.326 -1.109 7.976 1.00 0.00 C ATOM 281 CG MET A 354 25.851 -1.886 9.184 1.00 0.00 C ATOM 282 SD MET A 354 26.663 -3.401 8.618 1.00 0.00 S ATOM 283 CE MET A 354 26.785 -4.213 10.231 1.00 0.00 C ATOM 0 H MET A 354 23.496 -1.004 9.651 1.00 0.00 H new ATOM 0 HA MET A 354 23.542 -1.034 6.774 1.00 0.00 H new ATOM 0 HB2 MET A 354 25.966 -1.284 7.111 1.00 0.00 H new ATOM 0 HB3 MET A 354 25.352 -0.039 8.180 1.00 0.00 H new ATOM 0 HG2 MET A 354 26.554 -1.272 9.747 1.00 0.00 H new ATOM 0 HG3 MET A 354 25.030 -2.130 9.858 1.00 0.00 H new ATOM 0 HE1 MET A 354 26.959 -5.280 10.089 1.00 0.00 H new ATOM 0 HE2 MET A 354 27.613 -3.782 10.794 1.00 0.00 H new ATOM 0 HE3 MET A 354 25.856 -4.067 10.783 1.00 0.00 H new ATOM 293 N ALA A 355 23.453 -3.798 8.429 1.00 0.00 N ATOM 294 CA ALA A 355 23.380 -5.246 8.319 1.00 0.00 C ATOM 295 C ALA A 355 22.109 -5.642 7.583 1.00 0.00 C ATOM 296 O ALA A 355 21.906 -6.813 7.259 1.00 0.00 O ATOM 297 CB ALA A 355 23.389 -5.882 9.710 1.00 0.00 C ATOM 0 H ALA A 355 23.160 -3.426 9.332 1.00 0.00 H new ATOM 0 HA ALA A 355 24.247 -5.602 7.762 1.00 0.00 H new ATOM 0 HB1 ALA A 355 23.334 -6.966 9.615 1.00 0.00 H new ATOM 0 HB2 ALA A 355 24.308 -5.610 10.229 1.00 0.00 H new ATOM 0 HB3 ALA A 355 22.531 -5.524 10.279 1.00 0.00 H new ATOM 303 N LEU A 356 21.259 -4.653 7.320 1.00 0.00 N ATOM 304 CA LEU A 356 20.011 -4.901 6.615 1.00 0.00 C ATOM 305 C LEU A 356 19.803 -3.862 5.526 1.00 0.00 C ATOM 306 O LEU A 356 18.838 -3.939 4.765 1.00 0.00 O ATOM 307 CB LEU A 356 18.826 -4.888 7.590 1.00 0.00 C ATOM 308 CG LEU A 356 18.808 -3.588 8.405 1.00 0.00 C ATOM 309 CD1 LEU A 356 17.799 -2.609 7.798 1.00 0.00 C ATOM 310 CD2 LEU A 356 18.394 -3.898 9.848 1.00 0.00 C ATOM 0 H LEU A 356 21.413 -3.680 7.584 1.00 0.00 H new ATOM 0 HA LEU A 356 20.069 -5.887 6.154 1.00 0.00 H new ATOM 0 HB2 LEU A 356 17.892 -4.989 7.037 1.00 0.00 H new ATOM 0 HB3 LEU A 356 18.892 -5.744 8.262 1.00 0.00 H new ATOM 0 HG LEU A 356 19.803 -3.143 8.390 1.00 0.00 H new ATOM 0 HD11 LEU A 356 17.790 -1.688 8.381 1.00 0.00 H new ATOM 0 HD12 LEU A 356 18.082 -2.385 6.770 1.00 0.00 H new ATOM 0 HD13 LEU A 356 16.805 -3.056 7.811 1.00 0.00 H new ATOM 0 HD21 LEU A 356 18.381 -2.976 10.429 1.00 0.00 H new ATOM 0 HD22 LEU A 356 17.400 -4.345 9.853 1.00 0.00 H new ATOM 0 HD23 LEU A 356 19.107 -4.594 10.289 1.00 0.00 H new ATOM 322 N ILE A 357 20.712 -2.890 5.451 1.00 0.00 N ATOM 323 CA ILE A 357 20.610 -1.847 4.435 1.00 0.00 C ATOM 324 C ILE A 357 20.185 -2.468 3.111 1.00 0.00 C ATOM 325 O ILE A 357 19.377 -1.902 2.374 1.00 0.00 O ATOM 326 CB ILE A 357 21.971 -1.128 4.275 1.00 0.00 C ATOM 327 CG1 ILE A 357 21.932 0.258 4.947 1.00 0.00 C ATOM 328 CG2 ILE A 357 22.347 -0.953 2.794 1.00 0.00 C ATOM 329 CD1 ILE A 357 20.853 1.141 4.315 1.00 0.00 C ATOM 0 H ILE A 357 21.516 -2.804 6.073 1.00 0.00 H new ATOM 0 HA ILE A 357 19.864 -1.115 4.743 1.00 0.00 H new ATOM 0 HB ILE A 357 22.723 -1.753 4.757 1.00 0.00 H new ATOM 0 HG12 ILE A 357 21.736 0.144 6.013 1.00 0.00 H new ATOM 0 HG13 ILE A 357 22.905 0.741 4.851 1.00 0.00 H new ATOM 0 HG21 ILE A 357 23.308 -0.444 2.720 1.00 0.00 H new ATOM 0 HG22 ILE A 357 22.417 -1.931 2.318 1.00 0.00 H new ATOM 0 HG23 ILE A 357 21.583 -0.359 2.292 1.00 0.00 H new ATOM 0 HD11 ILE A 357 20.845 2.114 4.806 1.00 0.00 H new ATOM 0 HD12 ILE A 357 21.066 1.272 3.254 1.00 0.00 H new ATOM 0 HD13 ILE A 357 19.879 0.667 4.434 1.00 0.00 H new ATOM 341 N ALA A 358 20.747 -3.635 2.817 1.00 0.00 N ATOM 342 CA ALA A 358 20.433 -4.333 1.576 1.00 0.00 C ATOM 343 C ALA A 358 19.285 -5.319 1.776 1.00 0.00 C ATOM 344 O ALA A 358 18.546 -5.622 0.839 1.00 0.00 O ATOM 345 CB ALA A 358 21.669 -5.082 1.075 1.00 0.00 C ATOM 0 H ALA A 358 21.418 -4.115 3.417 1.00 0.00 H new ATOM 0 HA ALA A 358 20.127 -3.592 0.838 1.00 0.00 H new ATOM 0 HB1 ALA A 358 21.428 -5.602 0.148 1.00 0.00 H new ATOM 0 HB2 ALA A 358 22.476 -4.372 0.894 1.00 0.00 H new ATOM 0 HB3 ALA A 358 21.984 -5.807 1.826 1.00 0.00 H new ATOM 351 N SER A 359 19.144 -5.821 2.997 1.00 0.00 N ATOM 352 CA SER A 359 18.083 -6.778 3.300 1.00 0.00 C ATOM 353 C SER A 359 16.724 -6.089 3.336 1.00 0.00 C ATOM 354 O SER A 359 15.795 -6.494 2.637 1.00 0.00 O ATOM 355 CB SER A 359 18.353 -7.446 4.648 1.00 0.00 C ATOM 356 OG SER A 359 17.648 -8.679 4.710 1.00 0.00 O ATOM 0 H SER A 359 19.744 -5.585 3.788 1.00 0.00 H new ATOM 0 HA SER A 359 18.070 -7.533 2.514 1.00 0.00 H new ATOM 0 HB2 SER A 359 19.422 -7.618 4.774 1.00 0.00 H new ATOM 0 HB3 SER A 359 18.037 -6.792 5.461 1.00 0.00 H new ATOM 0 HG SER A 359 17.820 -9.111 5.573 1.00 0.00 H new ATOM 362 N GLY A 360 16.613 -5.046 4.153 1.00 0.00 N ATOM 363 CA GLY A 360 15.361 -4.307 4.270 1.00 0.00 C ATOM 364 C GLY A 360 15.463 -2.964 3.561 1.00 0.00 C ATOM 365 O GLY A 360 15.450 -1.920 4.205 1.00 0.00 O ATOM 0 H GLY A 360 17.370 -4.695 4.740 1.00 0.00 H new ATOM 0 HA2 GLY A 360 14.547 -4.890 3.840 1.00 0.00 H new ATOM 0 HA3 GLY A 360 15.121 -4.152 5.322 1.00 0.00 H new ATOM 369 N VAL A 361 15.571 -3.020 2.232 1.00 0.00 N ATOM 370 CA VAL A 361 15.684 -1.824 1.391 1.00 0.00 C ATOM 371 C VAL A 361 16.365 -2.214 0.083 1.00 0.00 C ATOM 372 O VAL A 361 17.538 -2.589 0.065 1.00 0.00 O ATOM 373 CB VAL A 361 16.491 -0.708 2.104 1.00 0.00 C ATOM 374 CG1 VAL A 361 17.313 0.094 1.086 1.00 0.00 C ATOM 375 CG2 VAL A 361 15.547 0.274 2.827 1.00 0.00 C ATOM 0 H VAL A 361 15.583 -3.895 1.708 1.00 0.00 H new ATOM 0 HA VAL A 361 14.687 -1.430 1.194 1.00 0.00 H new ATOM 0 HB VAL A 361 17.149 -1.193 2.825 1.00 0.00 H new ATOM 0 HG11 VAL A 361 17.873 0.873 1.603 1.00 0.00 H new ATOM 0 HG12 VAL A 361 18.007 -0.572 0.573 1.00 0.00 H new ATOM 0 HG13 VAL A 361 16.644 0.552 0.357 1.00 0.00 H new ATOM 0 HG21 VAL A 361 16.135 1.048 3.320 1.00 0.00 H new ATOM 0 HG22 VAL A 361 14.876 0.735 2.102 1.00 0.00 H new ATOM 0 HG23 VAL A 361 14.961 -0.266 3.571 1.00 0.00 H new ATOM 385 N VAL A 362 15.613 -2.140 -1.009 1.00 0.00 N ATOM 386 CA VAL A 362 16.143 -2.500 -2.318 1.00 0.00 C ATOM 387 C VAL A 362 15.414 -1.730 -3.414 1.00 0.00 C ATOM 388 O VAL A 362 14.249 -1.361 -3.258 1.00 0.00 O ATOM 389 CB VAL A 362 15.973 -4.006 -2.547 1.00 0.00 C ATOM 390 CG1 VAL A 362 16.126 -4.321 -4.036 1.00 0.00 C ATOM 391 CG2 VAL A 362 17.034 -4.781 -1.756 1.00 0.00 C ATOM 0 H VAL A 362 14.639 -1.836 -1.014 1.00 0.00 H new ATOM 0 HA VAL A 362 17.202 -2.244 -2.351 1.00 0.00 H new ATOM 0 HB VAL A 362 14.981 -4.304 -2.208 1.00 0.00 H new ATOM 0 HG11 VAL A 362 16.005 -5.392 -4.196 1.00 0.00 H new ATOM 0 HG12 VAL A 362 15.367 -3.782 -4.602 1.00 0.00 H new ATOM 0 HG13 VAL A 362 17.116 -4.014 -4.373 1.00 0.00 H new ATOM 0 HG21 VAL A 362 16.905 -5.850 -1.925 1.00 0.00 H new ATOM 0 HG22 VAL A 362 18.028 -4.479 -2.087 1.00 0.00 H new ATOM 0 HG23 VAL A 362 16.925 -4.566 -0.693 1.00 0.00 H new ATOM 401 N MET A 363 16.106 -1.489 -4.524 1.00 0.00 N ATOM 402 CA MET A 363 15.516 -0.762 -5.641 1.00 0.00 C ATOM 403 C MET A 363 15.849 -1.447 -6.962 1.00 0.00 C ATOM 404 O MET A 363 15.450 -2.587 -7.199 1.00 0.00 O ATOM 405 CB MET A 363 16.040 0.676 -5.664 1.00 0.00 C ATOM 406 CG MET A 363 15.479 1.445 -4.466 1.00 0.00 C ATOM 407 SD MET A 363 13.706 1.723 -4.702 1.00 0.00 S ATOM 408 CE MET A 363 13.390 2.529 -3.113 1.00 0.00 C ATOM 0 H MET A 363 17.071 -1.785 -4.673 1.00 0.00 H new ATOM 0 HA MET A 363 14.434 -0.752 -5.512 1.00 0.00 H new ATOM 0 HB2 MET A 363 17.130 0.677 -5.632 1.00 0.00 H new ATOM 0 HB3 MET A 363 15.748 1.166 -6.593 1.00 0.00 H new ATOM 0 HG2 MET A 363 15.651 0.884 -3.548 1.00 0.00 H new ATOM 0 HG3 MET A 363 15.996 2.398 -4.358 1.00 0.00 H new ATOM 0 HE1 MET A 363 12.335 2.792 -3.042 1.00 0.00 H new ATOM 0 HE2 MET A 363 13.649 1.849 -2.302 1.00 0.00 H new ATOM 0 HE3 MET A 363 13.995 3.432 -3.036 1.00 0.00 H new ATOM 418 N ARG A 364 16.584 -0.744 -7.819 1.00 0.00 N ATOM 419 CA ARG A 364 16.964 -1.295 -9.114 1.00 0.00 C ATOM 420 C ARG A 364 18.070 -0.460 -9.748 1.00 0.00 C ATOM 421 O ARG A 364 17.938 0.014 -10.876 1.00 0.00 O ATOM 422 CB ARG A 364 15.750 -1.331 -10.045 1.00 0.00 C ATOM 423 CG ARG A 364 16.092 -2.134 -11.301 1.00 0.00 C ATOM 424 CD ARG A 364 15.301 -3.443 -11.301 1.00 0.00 C ATOM 425 NE ARG A 364 13.872 -3.170 -11.374 1.00 0.00 N ATOM 426 CZ ARG A 364 12.986 -4.158 -11.454 1.00 0.00 C ATOM 427 NH1 ARG A 364 13.391 -5.398 -11.466 1.00 0.00 N ATOM 428 NH2 ARG A 364 11.711 -3.888 -11.520 1.00 0.00 N ATOM 0 H ARG A 364 16.926 0.201 -7.642 1.00 0.00 H new ATOM 0 HA ARG A 364 17.333 -2.309 -8.961 1.00 0.00 H new ATOM 0 HB2 ARG A 364 14.900 -1.781 -9.533 1.00 0.00 H new ATOM 0 HB3 ARG A 364 15.458 -0.317 -10.318 1.00 0.00 H new ATOM 0 HG2 ARG A 364 15.855 -1.553 -12.192 1.00 0.00 H new ATOM 0 HG3 ARG A 364 17.161 -2.343 -11.332 1.00 0.00 H new ATOM 0 HD2 ARG A 364 15.604 -4.059 -12.148 1.00 0.00 H new ATOM 0 HD3 ARG A 364 15.524 -4.011 -10.398 1.00 0.00 H new ATOM 0 HE ARG A 364 13.545 -2.204 -11.364 1.00 0.00 H new ATOM 0 HH11 ARG A 364 14.387 -5.610 -11.414 1.00 0.00 H new ATOM 0 HH12 ARG A 364 12.711 -6.156 -11.527 1.00 0.00 H new ATOM 0 HH21 ARG A 364 11.394 -2.919 -11.510 1.00 0.00 H new ATOM 0 HH22 ARG A 364 11.032 -4.646 -11.581 1.00 0.00 H new ATOM 442 N PRO A 365 19.152 -0.276 -9.041 1.00 0.00 N ATOM 443 CA PRO A 365 20.317 0.518 -9.534 1.00 0.00 C ATOM 444 C PRO A 365 21.000 -0.144 -10.729 1.00 0.00 C ATOM 445 O PRO A 365 21.258 0.503 -11.745 1.00 0.00 O ATOM 446 CB PRO A 365 21.261 0.572 -8.330 1.00 0.00 C ATOM 447 CG PRO A 365 20.875 -0.586 -7.470 1.00 0.00 C ATOM 448 CD PRO A 365 19.384 -0.807 -7.689 1.00 0.00 C ATOM 0 HA PRO A 365 20.016 1.504 -9.888 1.00 0.00 H new ATOM 0 HB2 PRO A 365 22.302 0.498 -8.644 1.00 0.00 H new ATOM 0 HB3 PRO A 365 21.156 1.514 -7.791 1.00 0.00 H new ATOM 0 HG2 PRO A 365 21.443 -1.476 -7.740 1.00 0.00 H new ATOM 0 HG3 PRO A 365 21.087 -0.378 -6.421 1.00 0.00 H new ATOM 0 HD2 PRO A 365 19.121 -1.863 -7.622 1.00 0.00 H new ATOM 0 HD3 PRO A 365 18.787 -0.282 -6.944 1.00 0.00 H new ATOM 456 N LYS A 366 21.294 -1.434 -10.599 1.00 0.00 N ATOM 457 CA LYS A 366 21.950 -2.172 -11.673 1.00 0.00 C ATOM 458 C LYS A 366 23.315 -1.567 -11.982 1.00 0.00 C ATOM 459 O LYS A 366 24.023 -2.030 -12.876 1.00 0.00 O ATOM 460 CB LYS A 366 21.082 -2.146 -12.933 1.00 0.00 C ATOM 461 CG LYS A 366 19.626 -2.426 -12.557 1.00 0.00 C ATOM 462 CD LYS A 366 18.844 -2.827 -13.810 1.00 0.00 C ATOM 463 CE LYS A 366 18.909 -1.696 -14.836 1.00 0.00 C ATOM 464 NZ LYS A 366 17.726 -1.776 -15.740 1.00 0.00 N ATOM 0 H LYS A 366 21.090 -1.987 -9.767 1.00 0.00 H new ATOM 0 HA LYS A 366 22.086 -3.203 -11.348 1.00 0.00 H new ATOM 0 HB2 LYS A 366 21.162 -1.175 -13.422 1.00 0.00 H new ATOM 0 HB3 LYS A 366 21.434 -2.892 -13.645 1.00 0.00 H new ATOM 0 HG2 LYS A 366 19.578 -3.223 -11.815 1.00 0.00 H new ATOM 0 HG3 LYS A 366 19.179 -1.541 -12.104 1.00 0.00 H new ATOM 0 HD2 LYS A 366 19.260 -3.741 -14.234 1.00 0.00 H new ATOM 0 HD3 LYS A 366 17.806 -3.039 -13.552 1.00 0.00 H new ATOM 0 HE2 LYS A 366 18.928 -0.731 -14.329 1.00 0.00 H new ATOM 0 HE3 LYS A 366 19.829 -1.769 -15.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 366 17.770 -1.007 -16.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 366 17.727 -2.692 -16.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 366 16.854 -1.686 -15.180 1.00 0.00 H new ATOM 478 N LYS A 367 23.679 -0.529 -11.234 1.00 0.00 N ATOM 479 CA LYS A 367 24.963 0.133 -11.437 1.00 0.00 C ATOM 480 C LYS A 367 25.103 0.602 -12.882 1.00 0.00 C ATOM 481 O LYS A 367 26.069 0.254 -13.561 1.00 0.00 O ATOM 482 CB LYS A 367 26.105 -0.827 -11.098 1.00 0.00 C ATOM 483 CG LYS A 367 25.720 -1.667 -9.877 1.00 0.00 C ATOM 484 CD LYS A 367 26.974 -2.314 -9.286 1.00 0.00 C ATOM 485 CE LYS A 367 26.568 -3.395 -8.284 1.00 0.00 C ATOM 486 NZ LYS A 367 26.637 -4.732 -8.939 1.00 0.00 N ATOM 0 H LYS A 367 23.108 -0.131 -10.488 1.00 0.00 H new ATOM 0 HA LYS A 367 25.010 1.001 -10.779 1.00 0.00 H new ATOM 0 HB2 LYS A 367 26.313 -1.476 -11.948 1.00 0.00 H new ATOM 0 HB3 LYS A 367 27.017 -0.266 -10.894 1.00 0.00 H new ATOM 0 HG2 LYS A 367 25.235 -1.040 -9.129 1.00 0.00 H new ATOM 0 HG3 LYS A 367 25.002 -2.435 -10.163 1.00 0.00 H new ATOM 0 HD2 LYS A 367 27.580 -2.749 -10.081 1.00 0.00 H new ATOM 0 HD3 LYS A 367 27.588 -1.559 -8.794 1.00 0.00 H new ATOM 0 HE2 LYS A 367 27.228 -3.369 -7.417 1.00 0.00 H new ATOM 0 HE3 LYS A 367 25.557 -3.208 -7.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 367 26.361 -5.467 -8.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 367 25.990 -4.754 -9.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 367 27.609 -4.909 -9.265 1.00 0.00 H new HETATM 500 N NH2 A 368 24.187 1.375 -13.397 1.00 0.00 N TER 503 NH2 A 368