USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=12 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+ -168:sc= 0 (180deg=-0.189) USER MOD Single : A 338 SER OG : rot 180:sc= 0 USER MOD Single : A 339 TYR OH : rot 130:sc= -3.61! USER MOD Single : A 340 MET CE :methyl 164:sc= -6.59! (180deg=-7.32!) USER MOD Single : A 342 TYR OH : rot 180:sc= 0 USER MOD Single : A 344 SER OG : rot -47:sc= 0.0798 USER MOD Single : A 349 HIS :FLIP no HD1:sc= -2.3 F(o=-4.2,f=-2.3) USER MOD Single : A 351 SER OG : rot 42:sc= 0.832 USER MOD Single : A 354 MET CE :methyl 162:sc= -1.08 (180deg=-1.91!) 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+ -156:sc= 0 (180deg=-0.219) USER MOD Single : A 367 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0803) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 336 36.847 9.715 -8.544 1.00 0.00 C HETATM 2 O ACE A 336 37.992 10.096 -8.309 1.00 0.00 O HETATM 3 CH3 ACE A 336 36.349 9.596 -9.980 1.00 0.00 C HETATM 0 H1 ACE A 336 36.060 8.564 -10.181 1.00 0.00 H new HETATM 0 H2 ACE A 336 35.487 10.248 -10.122 1.00 0.00 H new HETATM 0 H3 ACE A 336 37.143 9.890 -10.666 1.00 0.00 H new ATOM 7 N LYS A 337 35.974 9.378 -7.593 1.00 0.00 N ATOM 8 CA LYS A 337 36.315 9.439 -6.168 1.00 0.00 C ATOM 9 C LYS A 337 35.077 9.226 -5.300 1.00 0.00 C ATOM 10 O LYS A 337 35.187 8.857 -4.131 1.00 0.00 O ATOM 11 CB LYS A 337 36.947 10.796 -5.796 1.00 0.00 C ATOM 12 CG LYS A 337 36.164 11.965 -6.422 1.00 0.00 C ATOM 13 CD LYS A 337 35.198 12.549 -5.390 1.00 0.00 C ATOM 14 CE LYS A 337 34.140 13.392 -6.105 1.00 0.00 C ATOM 15 NZ LYS A 337 34.804 14.518 -6.821 1.00 0.00 N ATOM 0 H LYS A 337 35.024 9.059 -7.783 1.00 0.00 H new ATOM 0 HA LYS A 337 37.037 8.643 -5.983 1.00 0.00 H new ATOM 0 HB2 LYS A 337 36.966 10.906 -4.712 1.00 0.00 H new ATOM 0 HB3 LYS A 337 37.982 10.824 -6.137 1.00 0.00 H new ATOM 0 HG2 LYS A 337 36.854 12.736 -6.765 1.00 0.00 H new ATOM 0 HG3 LYS A 337 35.612 11.619 -7.296 1.00 0.00 H new ATOM 0 HD2 LYS A 337 34.721 11.747 -4.828 1.00 0.00 H new ATOM 0 HD3 LYS A 337 35.743 13.162 -4.672 1.00 0.00 H new ATOM 0 HE2 LYS A 337 33.584 12.775 -6.811 1.00 0.00 H new ATOM 0 HE3 LYS A 337 33.420 13.779 -5.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 337 34.086 15.202 -7.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 337 35.475 14.989 -6.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 337 35.316 14.150 -7.648 1.00 0.00 H new ATOM 29 N SER A 338 33.902 9.470 -5.872 1.00 0.00 N ATOM 30 CA SER A 338 32.653 9.313 -5.135 1.00 0.00 C ATOM 31 C SER A 338 31.936 8.037 -5.554 1.00 0.00 C ATOM 32 O SER A 338 31.187 8.027 -6.531 1.00 0.00 O ATOM 33 CB SER A 338 31.744 10.516 -5.388 1.00 0.00 C ATOM 34 OG SER A 338 30.677 10.505 -4.449 1.00 0.00 O ATOM 0 H SER A 338 33.789 9.776 -6.838 1.00 0.00 H new ATOM 0 HA SER A 338 32.888 9.250 -4.073 1.00 0.00 H new ATOM 0 HB2 SER A 338 32.313 11.441 -5.298 1.00 0.00 H new ATOM 0 HB3 SER A 338 31.350 10.481 -6.404 1.00 0.00 H new ATOM 0 HG SER A 338 30.093 11.276 -4.608 1.00 0.00 H new ATOM 40 N TYR A 339 32.177 6.963 -4.812 1.00 0.00 N ATOM 41 CA TYR A 339 31.555 5.679 -5.114 1.00 0.00 C ATOM 42 C TYR A 339 32.114 4.576 -4.204 1.00 0.00 C ATOM 43 O TYR A 339 31.815 4.532 -3.011 1.00 0.00 O ATOM 44 CB TYR A 339 31.783 5.324 -6.591 1.00 0.00 C ATOM 45 CG TYR A 339 33.138 5.821 -7.078 1.00 0.00 C ATOM 46 CD1 TYR A 339 34.224 5.944 -6.205 1.00 0.00 C ATOM 47 CD2 TYR A 339 33.290 6.138 -8.434 1.00 0.00 C ATOM 48 CE1 TYR A 339 35.463 6.384 -6.686 1.00 0.00 C ATOM 49 CE2 TYR A 339 34.528 6.578 -8.916 1.00 0.00 C ATOM 50 CZ TYR A 339 35.615 6.701 -8.042 1.00 0.00 C ATOM 51 OH TYR A 339 36.838 7.125 -8.517 1.00 0.00 O ATOM 0 H TYR A 339 32.795 6.955 -4.001 1.00 0.00 H new ATOM 0 HA TYR A 339 30.484 5.758 -4.929 1.00 0.00 H new ATOM 0 HB2 TYR A 339 31.722 4.244 -6.721 1.00 0.00 H new ATOM 0 HB3 TYR A 339 30.992 5.764 -7.199 1.00 0.00 H new ATOM 0 HD1 TYR A 339 34.107 5.699 -5.160 1.00 0.00 H new ATOM 0 HD2 TYR A 339 32.451 6.043 -9.108 1.00 0.00 H new ATOM 0 HE1 TYR A 339 36.301 6.479 -6.012 1.00 0.00 H new ATOM 0 HE2 TYR A 339 34.645 6.823 -9.961 1.00 0.00 H new ATOM 0 HH TYR A 339 37.079 6.604 -9.311 1.00 0.00 H new ATOM 61 N MET A 340 32.938 3.700 -4.778 1.00 0.00 N ATOM 62 CA MET A 340 33.548 2.607 -4.027 1.00 0.00 C ATOM 63 C MET A 340 34.435 3.140 -2.908 1.00 0.00 C ATOM 64 O MET A 340 34.979 2.373 -2.113 1.00 0.00 O ATOM 65 CB MET A 340 34.394 1.750 -4.971 1.00 0.00 C ATOM 66 CG MET A 340 35.514 2.602 -5.581 1.00 0.00 C ATOM 67 SD MET A 340 35.837 2.045 -7.274 1.00 0.00 S ATOM 68 CE MET A 340 35.924 3.679 -8.048 1.00 0.00 C ATOM 0 H MET A 340 33.198 3.728 -5.764 1.00 0.00 H new ATOM 0 HA MET A 340 32.751 2.009 -3.585 1.00 0.00 H new ATOM 0 HB2 MET A 340 34.821 0.907 -4.428 1.00 0.00 H new ATOM 0 HB3 MET A 340 33.768 1.336 -5.761 1.00 0.00 H new ATOM 0 HG2 MET A 340 35.228 3.654 -5.581 1.00 0.00 H new ATOM 0 HG3 MET A 340 36.419 2.518 -4.979 1.00 0.00 H new ATOM 0 HE1 MET A 340 36.391 3.593 -9.029 1.00 0.00 H new ATOM 0 HE2 MET A 340 34.918 4.083 -8.160 1.00 0.00 H new ATOM 0 HE3 MET A 340 36.515 4.347 -7.422 1.00 0.00 H new ATOM 78 N ALA A 341 34.589 4.454 -2.863 1.00 0.00 N ATOM 79 CA ALA A 341 35.425 5.083 -1.852 1.00 0.00 C ATOM 80 C ALA A 341 34.599 5.539 -0.655 1.00 0.00 C ATOM 81 O ALA A 341 35.101 5.599 0.468 1.00 0.00 O ATOM 82 CB ALA A 341 36.130 6.294 -2.458 1.00 0.00 C ATOM 0 H ALA A 341 34.147 5.104 -3.513 1.00 0.00 H new ATOM 0 HA ALA A 341 36.154 4.348 -1.511 1.00 0.00 H new ATOM 0 HB1 ALA A 341 36.757 6.766 -1.702 1.00 0.00 H new ATOM 0 HB2 ALA A 341 36.751 5.973 -3.295 1.00 0.00 H new ATOM 0 HB3 ALA A 341 35.387 7.009 -2.811 1.00 0.00 H new ATOM 88 N TYR A 342 33.342 5.883 -0.903 1.00 0.00 N ATOM 89 CA TYR A 342 32.476 6.361 0.166 1.00 0.00 C ATOM 90 C TYR A 342 31.599 5.240 0.724 1.00 0.00 C ATOM 91 O TYR A 342 31.489 5.084 1.940 1.00 0.00 O ATOM 92 CB TYR A 342 31.605 7.503 -0.355 1.00 0.00 C ATOM 93 CG TYR A 342 30.263 6.959 -0.767 1.00 0.00 C ATOM 94 CD1 TYR A 342 29.234 6.833 0.174 1.00 0.00 C ATOM 95 CD2 TYR A 342 30.050 6.568 -2.094 1.00 0.00 C ATOM 96 CE1 TYR A 342 27.992 6.315 -0.212 1.00 0.00 C ATOM 97 CE2 TYR A 342 28.808 6.050 -2.480 1.00 0.00 C ATOM 98 CZ TYR A 342 27.779 5.923 -1.539 1.00 0.00 C ATOM 99 OH TYR A 342 26.554 5.414 -1.921 1.00 0.00 O ATOM 0 H TYR A 342 32.904 5.841 -1.823 1.00 0.00 H new ATOM 0 HA TYR A 342 33.105 6.721 0.980 1.00 0.00 H new ATOM 0 HB2 TYR A 342 31.481 8.262 0.417 1.00 0.00 H new ATOM 0 HB3 TYR A 342 32.090 7.987 -1.203 1.00 0.00 H new ATOM 0 HD1 TYR A 342 29.398 7.135 1.198 1.00 0.00 H new ATOM 0 HD2 TYR A 342 30.844 6.666 -2.820 1.00 0.00 H new ATOM 0 HE1 TYR A 342 27.198 6.218 0.514 1.00 0.00 H new ATOM 0 HE2 TYR A 342 28.644 5.748 -3.504 1.00 0.00 H new ATOM 0 HH TYR A 342 26.575 5.193 -2.875 1.00 0.00 H new ATOM 109 N LEU A 343 30.969 4.465 -0.158 1.00 0.00 N ATOM 110 CA LEU A 343 30.107 3.378 0.295 1.00 0.00 C ATOM 111 C LEU A 343 30.903 2.382 1.129 1.00 0.00 C ATOM 112 O LEU A 343 30.333 1.602 1.894 1.00 0.00 O ATOM 113 CB LEU A 343 29.449 2.674 -0.902 1.00 0.00 C ATOM 114 CG LEU A 343 30.443 1.720 -1.583 1.00 0.00 C ATOM 115 CD1 LEU A 343 30.263 0.290 -1.055 1.00 0.00 C ATOM 116 CD2 LEU A 343 30.182 1.725 -3.089 1.00 0.00 C ATOM 0 H LEU A 343 31.037 4.567 -1.171 1.00 0.00 H new ATOM 0 HA LEU A 343 29.319 3.800 0.919 1.00 0.00 H new ATOM 0 HB2 LEU A 343 28.574 2.117 -0.567 1.00 0.00 H new ATOM 0 HB3 LEU A 343 29.099 3.416 -1.620 1.00 0.00 H new ATOM 0 HG LEU A 343 31.458 2.054 -1.368 1.00 0.00 H new ATOM 0 HD11 LEU A 343 30.975 -0.372 -1.548 1.00 0.00 H new ATOM 0 HD12 LEU A 343 30.438 0.275 0.021 1.00 0.00 H new ATOM 0 HD13 LEU A 343 29.248 -0.049 -1.262 1.00 0.00 H new ATOM 0 HD21 LEU A 343 30.882 1.051 -3.582 1.00 0.00 H new ATOM 0 HD22 LEU A 343 29.162 1.393 -3.283 1.00 0.00 H new ATOM 0 HD23 LEU A 343 30.315 2.734 -3.478 1.00 0.00 H new ATOM 128 N SER A 344 32.223 2.418 0.985 1.00 0.00 N ATOM 129 CA SER A 344 33.088 1.519 1.738 1.00 0.00 C ATOM 130 C SER A 344 33.433 2.134 3.089 1.00 0.00 C ATOM 131 O SER A 344 34.169 1.545 3.882 1.00 0.00 O ATOM 132 CB SER A 344 34.373 1.249 0.954 1.00 0.00 C ATOM 133 OG SER A 344 34.972 0.053 1.434 1.00 0.00 O ATOM 0 H SER A 344 32.714 3.055 0.358 1.00 0.00 H new ATOM 0 HA SER A 344 32.561 0.578 1.897 1.00 0.00 H new ATOM 0 HB2 SER A 344 34.152 1.157 -0.109 1.00 0.00 H new ATOM 0 HB3 SER A 344 35.063 2.085 1.065 1.00 0.00 H new ATOM 0 HG SER A 344 35.001 0.072 2.413 1.00 0.00 H new ATOM 139 N ALA A 345 32.894 3.326 3.339 1.00 0.00 N ATOM 140 CA ALA A 345 33.143 4.029 4.593 1.00 0.00 C ATOM 141 C ALA A 345 31.832 4.310 5.320 1.00 0.00 C ATOM 142 O ALA A 345 31.727 5.271 6.083 1.00 0.00 O ATOM 143 CB ALA A 345 33.861 5.350 4.312 1.00 0.00 C ATOM 0 H ALA A 345 32.284 3.823 2.690 1.00 0.00 H new ATOM 0 HA ALA A 345 33.768 3.398 5.225 1.00 0.00 H new ATOM 0 HB1 ALA A 345 34.045 5.871 5.251 1.00 0.00 H new ATOM 0 HB2 ALA A 345 34.811 5.150 3.816 1.00 0.00 H new ATOM 0 HB3 ALA A 345 33.240 5.972 3.668 1.00 0.00 H new ATOM 149 N GLU A 346 30.832 3.468 5.078 1.00 0.00 N ATOM 150 CA GLU A 346 29.532 3.639 5.716 1.00 0.00 C ATOM 151 C GLU A 346 28.781 2.315 5.767 1.00 0.00 C ATOM 152 O GLU A 346 27.592 2.255 5.452 1.00 0.00 O ATOM 153 CB GLU A 346 28.704 4.663 4.940 1.00 0.00 C ATOM 154 CG GLU A 346 28.725 4.313 3.452 1.00 0.00 C ATOM 155 CD GLU A 346 27.303 4.305 2.900 1.00 0.00 C ATOM 156 OE1 GLU A 346 26.528 5.156 3.304 1.00 0.00 O ATOM 157 OE2 GLU A 346 27.011 3.448 2.082 1.00 0.00 O ATOM 0 H GLU A 346 30.896 2.667 4.450 1.00 0.00 H new ATOM 0 HA GLU A 346 29.692 3.993 6.735 1.00 0.00 H new ATOM 0 HB2 GLU A 346 27.678 4.671 5.308 1.00 0.00 H new ATOM 0 HB3 GLU A 346 29.106 5.664 5.095 1.00 0.00 H new ATOM 0 HG2 GLU A 346 29.331 5.037 2.908 1.00 0.00 H new ATOM 0 HG3 GLU A 346 29.187 3.336 3.306 1.00 0.00 H new ATOM 164 N LEU A 347 29.484 1.260 6.166 1.00 0.00 N ATOM 165 CA LEU A 347 28.881 -0.065 6.258 1.00 0.00 C ATOM 166 C LEU A 347 29.049 -0.630 7.663 1.00 0.00 C ATOM 167 O LEU A 347 28.607 -1.741 7.956 1.00 0.00 O ATOM 168 CB LEU A 347 29.535 -1.004 5.243 1.00 0.00 C ATOM 169 CG LEU A 347 31.029 -1.127 5.548 1.00 0.00 C ATOM 170 CD1 LEU A 347 31.345 -2.560 5.983 1.00 0.00 C ATOM 171 CD2 LEU A 347 31.834 -0.787 4.292 1.00 0.00 C ATOM 0 H LEU A 347 30.469 1.296 6.430 1.00 0.00 H new ATOM 0 HA LEU A 347 27.817 0.020 6.039 1.00 0.00 H new ATOM 0 HB2 LEU A 347 29.063 -1.986 5.284 1.00 0.00 H new ATOM 0 HB3 LEU A 347 29.390 -0.622 4.233 1.00 0.00 H new ATOM 0 HG LEU A 347 31.295 -0.437 6.349 1.00 0.00 H new ATOM 0 HD11 LEU A 347 32.409 -2.648 6.200 1.00 0.00 H new ATOM 0 HD12 LEU A 347 30.771 -2.804 6.877 1.00 0.00 H new ATOM 0 HD13 LEU A 347 31.080 -3.250 5.182 1.00 0.00 H new ATOM 0 HD21 LEU A 347 32.899 -0.874 4.508 1.00 0.00 H new ATOM 0 HD22 LEU A 347 31.568 -1.477 3.492 1.00 0.00 H new ATOM 0 HD23 LEU A 347 31.609 0.233 3.981 1.00 0.00 H new ATOM 183 N PHE A 348 29.686 0.149 8.530 1.00 0.00 N ATOM 184 CA PHE A 348 29.906 -0.273 9.907 1.00 0.00 C ATOM 185 C PHE A 348 29.617 0.882 10.861 1.00 0.00 C ATOM 186 O PHE A 348 29.588 0.705 12.078 1.00 0.00 O ATOM 187 CB PHE A 348 31.354 -0.739 10.087 1.00 0.00 C ATOM 188 CG PHE A 348 32.220 -0.141 9.002 1.00 0.00 C ATOM 189 CD1 PHE A 348 32.206 1.242 8.781 1.00 0.00 C ATOM 190 CD2 PHE A 348 33.034 -0.967 8.218 1.00 0.00 C ATOM 191 CE1 PHE A 348 33.007 1.797 7.776 1.00 0.00 C ATOM 192 CE2 PHE A 348 33.834 -0.412 7.214 1.00 0.00 C ATOM 193 CZ PHE A 348 33.822 0.971 6.993 1.00 0.00 C ATOM 0 H PHE A 348 30.057 1.072 8.305 1.00 0.00 H new ATOM 0 HA PHE A 348 29.232 -1.100 10.132 1.00 0.00 H new ATOM 0 HB2 PHE A 348 31.724 -0.439 11.068 1.00 0.00 H new ATOM 0 HB3 PHE A 348 31.404 -1.827 10.047 1.00 0.00 H new ATOM 0 HD1 PHE A 348 31.578 1.880 9.385 1.00 0.00 H new ATOM 0 HD2 PHE A 348 33.044 -2.033 8.389 1.00 0.00 H new ATOM 0 HE1 PHE A 348 32.996 2.863 7.605 1.00 0.00 H new ATOM 0 HE2 PHE A 348 34.461 -1.050 6.609 1.00 0.00 H new ATOM 0 HZ PHE A 348 34.441 1.400 6.219 1.00 0.00 H new ATOM 203 N HIS A 349 29.415 2.066 10.292 1.00 0.00 N ATOM 204 CA HIS A 349 29.141 3.253 11.088 1.00 0.00 C ATOM 205 C HIS A 349 27.898 3.056 11.954 1.00 0.00 C ATOM 206 O HIS A 349 27.645 3.835 12.873 1.00 0.00 O ATOM 207 CB HIS A 349 28.959 4.470 10.175 1.00 0.00 C ATOM 208 CG HIS A 349 27.793 4.256 9.244 1.00 0.00 C ATOM 209 ND1 HIS A 349 27.441 3.206 8.433 1.00 0.00 N flip ATOM 210 CD2 HIS A 349 26.817 5.221 9.057 1.00 0.00 C flip ATOM 211 CE1 HIS A 349 26.267 3.512 7.752 1.00 0.00 C flip ATOM 212 NE2 HIS A 349 25.934 4.738 8.164 1.00 0.00 N flip ATOM 0 H HIS A 349 29.436 2.227 9.285 1.00 0.00 H new ATOM 0 HA HIS A 349 29.992 3.425 11.747 1.00 0.00 H new ATOM 0 HB2 HIS A 349 28.793 5.363 10.777 1.00 0.00 H new ATOM 0 HB3 HIS A 349 29.868 4.639 9.598 1.00 0.00 H new ATOM 0 HD2 HIS A 349 26.773 6.186 9.540 1.00 0.00 H new ATOM 0 HE1 HIS A 349 25.739 2.892 7.043 1.00 0.00 H new ATOM 0 HE2 HIS A 349 25.111 5.246 7.841 1.00 0.00 H new ATOM 220 N LEU A 350 27.133 2.007 11.658 1.00 0.00 N ATOM 221 CA LEU A 350 25.921 1.711 12.419 1.00 0.00 C ATOM 222 C LEU A 350 25.953 0.275 12.934 1.00 0.00 C ATOM 223 O LEU A 350 24.944 -0.429 12.896 1.00 0.00 O ATOM 224 CB LEU A 350 24.685 1.906 11.538 1.00 0.00 C ATOM 225 CG LEU A 350 24.679 3.324 10.962 1.00 0.00 C ATOM 226 CD1 LEU A 350 23.502 3.479 9.999 1.00 0.00 C ATOM 227 CD2 LEU A 350 24.547 4.351 12.094 1.00 0.00 C ATOM 0 H LEU A 350 27.329 1.352 10.902 1.00 0.00 H new ATOM 0 HA LEU A 350 25.873 2.394 13.267 1.00 0.00 H new ATOM 0 HB2 LEU A 350 24.684 1.175 10.729 1.00 0.00 H new ATOM 0 HB3 LEU A 350 23.780 1.737 12.122 1.00 0.00 H new ATOM 0 HG LEU A 350 25.615 3.495 10.430 1.00 0.00 H new ATOM 0 HD11 LEU A 350 23.498 4.489 9.589 1.00 0.00 H new ATOM 0 HD12 LEU A 350 23.599 2.758 9.187 1.00 0.00 H new ATOM 0 HD13 LEU A 350 22.569 3.301 10.533 1.00 0.00 H new ATOM 0 HD21 LEU A 350 24.544 5.357 11.674 1.00 0.00 H new ATOM 0 HD22 LEU A 350 23.616 4.180 12.634 1.00 0.00 H new ATOM 0 HD23 LEU A 350 25.388 4.247 12.780 1.00 0.00 H new ATOM 239 N SER A 351 27.117 -0.153 13.410 1.00 0.00 N ATOM 240 CA SER A 351 27.268 -1.509 13.926 1.00 0.00 C ATOM 241 C SER A 351 26.054 -1.906 14.759 1.00 0.00 C ATOM 242 O SER A 351 25.926 -1.509 15.917 1.00 0.00 O ATOM 243 CB SER A 351 28.531 -1.605 14.781 1.00 0.00 C ATOM 244 OG SER A 351 28.471 -0.638 15.820 1.00 0.00 O ATOM 0 H SER A 351 27.964 0.414 13.449 1.00 0.00 H new ATOM 0 HA SER A 351 27.350 -2.191 13.080 1.00 0.00 H new ATOM 0 HB2 SER A 351 28.622 -2.605 15.205 1.00 0.00 H new ATOM 0 HB3 SER A 351 29.414 -1.439 14.165 1.00 0.00 H new ATOM 0 HG SER A 351 27.567 -0.619 16.197 1.00 0.00 H new ATOM 250 N GLY A 352 25.162 -2.688 14.159 1.00 0.00 N ATOM 251 CA GLY A 352 23.958 -3.131 14.849 1.00 0.00 C ATOM 252 C GLY A 352 22.769 -3.086 13.901 1.00 0.00 C ATOM 253 O GLY A 352 22.001 -4.042 13.803 1.00 0.00 O ATOM 0 H GLY A 352 25.250 -3.026 13.201 1.00 0.00 H new ATOM 0 HA2 GLY A 352 24.096 -4.145 15.224 1.00 0.00 H new ATOM 0 HA3 GLY A 352 23.769 -2.494 15.713 1.00 0.00 H new ATOM 257 N ILE A 353 22.639 -1.971 13.196 1.00 0.00 N ATOM 258 CA ILE A 353 21.555 -1.803 12.241 1.00 0.00 C ATOM 259 C ILE A 353 22.006 -2.261 10.858 1.00 0.00 C ATOM 260 O ILE A 353 21.259 -2.909 10.129 1.00 0.00 O ATOM 261 CB ILE A 353 21.136 -0.333 12.183 1.00 0.00 C ATOM 262 CG1 ILE A 353 20.594 0.096 13.549 1.00 0.00 C ATOM 263 CG2 ILE A 353 20.048 -0.153 11.123 1.00 0.00 C ATOM 264 CD1 ILE A 353 21.238 1.421 13.961 1.00 0.00 C ATOM 0 H ILE A 353 23.269 -1.172 13.267 1.00 0.00 H new ATOM 0 HA ILE A 353 20.705 -2.407 12.560 1.00 0.00 H new ATOM 0 HB ILE A 353 21.999 0.281 11.924 1.00 0.00 H new ATOM 0 HG12 ILE A 353 19.510 0.205 13.504 1.00 0.00 H new ATOM 0 HG13 ILE A 353 20.807 -0.671 14.294 1.00 0.00 H new ATOM 0 HG21 ILE A 353 19.750 0.895 11.082 1.00 0.00 H new ATOM 0 HG22 ILE A 353 20.433 -0.459 10.150 1.00 0.00 H new ATOM 0 HG23 ILE A 353 19.184 -0.766 11.380 1.00 0.00 H new ATOM 0 HD11 ILE A 353 20.852 1.726 14.934 1.00 0.00 H new ATOM 0 HD12 ILE A 353 22.319 1.296 14.023 1.00 0.00 H new ATOM 0 HD13 ILE A 353 21.002 2.186 13.221 1.00 0.00 H new ATOM 276 N MET A 354 23.241 -1.917 10.513 1.00 0.00 N ATOM 277 CA MET A 354 23.808 -2.288 9.221 1.00 0.00 C ATOM 278 C MET A 354 24.090 -3.784 9.169 1.00 0.00 C ATOM 279 O MET A 354 24.205 -4.370 8.093 1.00 0.00 O ATOM 280 CB MET A 354 25.109 -1.522 8.985 1.00 0.00 C ATOM 281 CG MET A 354 26.152 -1.966 10.012 1.00 0.00 C ATOM 282 SD MET A 354 27.037 -3.415 9.385 1.00 0.00 S ATOM 283 CE MET A 354 27.850 -3.878 10.934 1.00 0.00 C ATOM 0 H MET A 354 23.870 -1.381 11.111 1.00 0.00 H new ATOM 0 HA MET A 354 23.086 -2.036 8.444 1.00 0.00 H new ATOM 0 HB2 MET A 354 25.475 -1.707 7.975 1.00 0.00 H new ATOM 0 HB3 MET A 354 24.933 -0.450 9.069 1.00 0.00 H new ATOM 0 HG2 MET A 354 26.853 -1.155 10.208 1.00 0.00 H new ATOM 0 HG3 MET A 354 25.667 -2.204 10.959 1.00 0.00 H new ATOM 0 HE1 MET A 354 28.191 -4.911 10.871 1.00 0.00 H new ATOM 0 HE2 MET A 354 28.705 -3.224 11.106 1.00 0.00 H new ATOM 0 HE3 MET A 354 27.145 -3.778 11.759 1.00 0.00 H new ATOM 293 N ALA A 355 24.203 -4.392 10.343 1.00 0.00 N ATOM 294 CA ALA A 355 24.476 -5.818 10.432 1.00 0.00 C ATOM 295 C ALA A 355 23.193 -6.615 10.243 1.00 0.00 C ATOM 296 O ALA A 355 23.225 -7.839 10.112 1.00 0.00 O ATOM 297 CB ALA A 355 25.090 -6.145 11.793 1.00 0.00 C ATOM 0 H ALA A 355 24.110 -3.921 11.243 1.00 0.00 H new ATOM 0 HA ALA A 355 25.179 -6.089 9.644 1.00 0.00 H new ATOM 0 HB1 ALA A 355 25.292 -7.214 11.853 1.00 0.00 H new ATOM 0 HB2 ALA A 355 26.022 -5.592 11.914 1.00 0.00 H new ATOM 0 HB3 ALA A 355 24.395 -5.862 12.583 1.00 0.00 H new ATOM 303 N LEU A 356 22.066 -5.909 10.230 1.00 0.00 N ATOM 304 CA LEU A 356 20.772 -6.556 10.054 1.00 0.00 C ATOM 305 C LEU A 356 19.978 -5.853 8.962 1.00 0.00 C ATOM 306 O LEU A 356 18.918 -6.329 8.554 1.00 0.00 O ATOM 307 CB LEU A 356 19.996 -6.536 11.373 1.00 0.00 C ATOM 308 CG LEU A 356 19.781 -5.087 11.831 1.00 0.00 C ATOM 309 CD1 LEU A 356 18.652 -4.409 11.034 1.00 0.00 C ATOM 310 CD2 LEU A 356 19.420 -5.074 13.319 1.00 0.00 C ATOM 0 H LEU A 356 22.023 -4.896 10.339 1.00 0.00 H new ATOM 0 HA LEU A 356 20.931 -7.592 9.755 1.00 0.00 H new ATOM 0 HB2 LEU A 356 19.034 -7.033 11.247 1.00 0.00 H new ATOM 0 HB3 LEU A 356 20.543 -7.090 12.135 1.00 0.00 H new ATOM 0 HG LEU A 356 20.705 -4.535 11.658 1.00 0.00 H new ATOM 0 HD11 LEU A 356 18.525 -3.384 11.383 1.00 0.00 H new ATOM 0 HD12 LEU A 356 18.908 -4.403 9.974 1.00 0.00 H new ATOM 0 HD13 LEU A 356 17.723 -4.959 11.180 1.00 0.00 H new ATOM 0 HD21 LEU A 356 19.267 -4.046 13.647 1.00 0.00 H new ATOM 0 HD22 LEU A 356 18.505 -5.645 13.476 1.00 0.00 H new ATOM 0 HD23 LEU A 356 20.231 -5.521 13.894 1.00 0.00 H new ATOM 322 N ILE A 357 20.499 -4.716 8.497 1.00 0.00 N ATOM 323 CA ILE A 357 19.831 -3.953 7.447 1.00 0.00 C ATOM 324 C ILE A 357 19.238 -4.904 6.414 1.00 0.00 C ATOM 325 O ILE A 357 18.090 -4.752 5.997 1.00 0.00 O ATOM 326 CB ILE A 357 20.840 -2.993 6.769 1.00 0.00 C ATOM 327 CG1 ILE A 357 20.657 -1.554 7.289 1.00 0.00 C ATOM 328 CG2 ILE A 357 20.676 -2.995 5.240 1.00 0.00 C ATOM 329 CD1 ILE A 357 19.245 -1.035 6.993 1.00 0.00 C ATOM 0 H ILE A 357 21.373 -4.308 8.829 1.00 0.00 H new ATOM 0 HA ILE A 357 19.027 -3.365 7.889 1.00 0.00 H new ATOM 0 HB ILE A 357 21.839 -3.349 7.019 1.00 0.00 H new ATOM 0 HG12 ILE A 357 20.840 -1.526 8.363 1.00 0.00 H new ATOM 0 HG13 ILE A 357 21.393 -0.899 6.823 1.00 0.00 H new ATOM 0 HG21 ILE A 357 21.399 -2.311 4.796 1.00 0.00 H new ATOM 0 HG22 ILE A 357 20.846 -4.001 4.857 1.00 0.00 H new ATOM 0 HG23 ILE A 357 19.667 -2.674 4.982 1.00 0.00 H new ATOM 0 HD11 ILE A 357 19.145 -0.018 7.371 1.00 0.00 H new ATOM 0 HD12 ILE A 357 19.073 -1.041 5.917 1.00 0.00 H new ATOM 0 HD13 ILE A 357 18.512 -1.677 7.481 1.00 0.00 H new ATOM 341 N ALA A 358 20.038 -5.882 6.002 1.00 0.00 N ATOM 342 CA ALA A 358 19.591 -6.855 5.010 1.00 0.00 C ATOM 343 C ALA A 358 18.961 -8.066 5.688 1.00 0.00 C ATOM 344 O ALA A 358 17.961 -8.605 5.212 1.00 0.00 O ATOM 345 CB ALA A 358 20.774 -7.304 4.151 1.00 0.00 C ATOM 0 H ALA A 358 20.992 -6.022 6.336 1.00 0.00 H new ATOM 0 HA ALA A 358 18.841 -6.381 4.377 1.00 0.00 H new ATOM 0 HB1 ALA A 358 20.433 -8.030 3.413 1.00 0.00 H new ATOM 0 HB2 ALA A 358 21.201 -6.441 3.640 1.00 0.00 H new ATOM 0 HB3 ALA A 358 21.532 -7.762 4.787 1.00 0.00 H new ATOM 351 N SER A 359 19.550 -8.489 6.801 1.00 0.00 N ATOM 352 CA SER A 359 19.035 -9.639 7.535 1.00 0.00 C ATOM 353 C SER A 359 17.621 -9.368 8.038 1.00 0.00 C ATOM 354 O SER A 359 17.018 -10.212 8.701 1.00 0.00 O ATOM 355 CB SER A 359 19.947 -9.952 8.721 1.00 0.00 C ATOM 356 OG SER A 359 20.008 -11.359 8.909 1.00 0.00 O ATOM 0 H SER A 359 20.378 -8.057 7.212 1.00 0.00 H new ATOM 0 HA SER A 359 19.010 -10.494 6.859 1.00 0.00 H new ATOM 0 HB2 SER A 359 20.946 -9.554 8.541 1.00 0.00 H new ATOM 0 HB3 SER A 359 19.569 -9.469 9.622 1.00 0.00 H new ATOM 0 HG SER A 359 20.593 -11.563 9.668 1.00 0.00 H new ATOM 362 N GLY A 360 17.099 -8.188 7.716 1.00 0.00 N ATOM 363 CA GLY A 360 15.754 -7.810 8.138 1.00 0.00 C ATOM 364 C GLY A 360 14.887 -7.479 6.937 1.00 0.00 C ATOM 365 O GLY A 360 13.660 -7.458 7.028 1.00 0.00 O ATOM 0 H GLY A 360 17.585 -7.479 7.166 1.00 0.00 H new ATOM 0 HA2 GLY A 360 15.303 -8.625 8.705 1.00 0.00 H new ATOM 0 HA3 GLY A 360 15.805 -6.949 8.804 1.00 0.00 H new ATOM 369 N VAL A 361 15.540 -7.209 5.818 1.00 0.00 N ATOM 370 CA VAL A 361 14.838 -6.858 4.599 1.00 0.00 C ATOM 371 C VAL A 361 15.668 -7.265 3.385 1.00 0.00 C ATOM 372 O VAL A 361 16.602 -6.566 2.993 1.00 0.00 O ATOM 373 CB VAL A 361 14.589 -5.344 4.593 1.00 0.00 C ATOM 374 CG1 VAL A 361 14.378 -4.843 3.160 1.00 0.00 C ATOM 375 CG2 VAL A 361 13.345 -5.009 5.426 1.00 0.00 C ATOM 0 H VAL A 361 16.556 -7.227 5.731 1.00 0.00 H new ATOM 0 HA VAL A 361 13.885 -7.384 4.554 1.00 0.00 H new ATOM 0 HB VAL A 361 15.462 -4.854 5.024 1.00 0.00 H new ATOM 0 HG11 VAL A 361 14.203 -3.767 3.173 1.00 0.00 H new ATOM 0 HG12 VAL A 361 15.265 -5.059 2.565 1.00 0.00 H new ATOM 0 HG13 VAL A 361 13.516 -5.346 2.722 1.00 0.00 H new ATOM 0 HG21 VAL A 361 13.179 -3.932 5.414 1.00 0.00 H new ATOM 0 HG22 VAL A 361 12.477 -5.515 5.003 1.00 0.00 H new ATOM 0 HG23 VAL A 361 13.494 -5.342 6.453 1.00 0.00 H new ATOM 385 N VAL A 362 15.322 -8.407 2.800 1.00 0.00 N ATOM 386 CA VAL A 362 16.042 -8.908 1.636 1.00 0.00 C ATOM 387 C VAL A 362 15.094 -9.698 0.735 1.00 0.00 C ATOM 388 O VAL A 362 14.921 -9.369 -0.438 1.00 0.00 O ATOM 389 CB VAL A 362 17.211 -9.796 2.095 1.00 0.00 C ATOM 390 CG1 VAL A 362 17.460 -10.927 1.090 1.00 0.00 C ATOM 391 CG2 VAL A 362 18.481 -8.948 2.211 1.00 0.00 C ATOM 0 H VAL A 362 14.552 -9.000 3.111 1.00 0.00 H new ATOM 0 HA VAL A 362 16.439 -8.067 1.068 1.00 0.00 H new ATOM 0 HB VAL A 362 16.956 -10.229 3.062 1.00 0.00 H new ATOM 0 HG11 VAL A 362 18.291 -11.543 1.434 1.00 0.00 H new ATOM 0 HG12 VAL A 362 16.564 -11.542 1.004 1.00 0.00 H new ATOM 0 HG13 VAL A 362 17.703 -10.502 0.116 1.00 0.00 H new ATOM 0 HG21 VAL A 362 19.310 -9.577 2.536 1.00 0.00 H new ATOM 0 HG22 VAL A 362 18.716 -8.511 1.241 1.00 0.00 H new ATOM 0 HG23 VAL A 362 18.322 -8.152 2.939 1.00 0.00 H new ATOM 401 N MET A 363 14.484 -10.738 1.293 1.00 0.00 N ATOM 402 CA MET A 363 13.556 -11.568 0.532 1.00 0.00 C ATOM 403 C MET A 363 14.090 -11.824 -0.874 1.00 0.00 C ATOM 404 O MET A 363 15.268 -11.595 -1.152 1.00 0.00 O ATOM 405 CB MET A 363 12.193 -10.879 0.445 1.00 0.00 C ATOM 406 CG MET A 363 11.604 -10.735 1.850 1.00 0.00 C ATOM 407 SD MET A 363 10.527 -9.283 1.907 1.00 0.00 S ATOM 408 CE MET A 363 8.950 -10.168 1.842 1.00 0.00 C ATOM 0 H MET A 363 14.614 -11.025 2.263 1.00 0.00 H new ATOM 0 HA MET A 363 13.449 -12.524 1.045 1.00 0.00 H new ATOM 0 HB2 MET A 363 12.298 -9.898 -0.019 1.00 0.00 H new ATOM 0 HB3 MET A 363 11.520 -11.460 -0.186 1.00 0.00 H new ATOM 0 HG2 MET A 363 11.040 -11.630 2.113 1.00 0.00 H new ATOM 0 HG3 MET A 363 12.405 -10.636 2.583 1.00 0.00 H new ATOM 0 HE1 MET A 363 8.129 -9.451 1.866 1.00 0.00 H new ATOM 0 HE2 MET A 363 8.897 -10.750 0.922 1.00 0.00 H new ATOM 0 HE3 MET A 363 8.873 -10.837 2.699 1.00 0.00 H new ATOM 418 N ARG A 364 13.217 -12.302 -1.754 1.00 0.00 N ATOM 419 CA ARG A 364 13.609 -12.588 -3.131 1.00 0.00 C ATOM 420 C ARG A 364 12.556 -12.076 -4.106 1.00 0.00 C ATOM 421 O ARG A 364 11.926 -12.856 -4.820 1.00 0.00 O ATOM 422 CB ARG A 364 13.789 -14.096 -3.320 1.00 0.00 C ATOM 423 CG ARG A 364 14.850 -14.615 -2.345 1.00 0.00 C ATOM 424 CD ARG A 364 15.751 -15.622 -3.061 1.00 0.00 C ATOM 425 NE ARG A 364 16.517 -16.394 -2.088 1.00 0.00 N ATOM 426 CZ ARG A 364 17.629 -15.908 -1.547 1.00 0.00 C ATOM 427 NH1 ARG A 364 18.059 -14.725 -1.892 1.00 0.00 N ATOM 428 NH2 ARG A 364 18.292 -16.614 -0.673 1.00 0.00 N ATOM 0 H ARG A 364 12.239 -12.499 -1.541 1.00 0.00 H new ATOM 0 HA ARG A 364 14.552 -12.080 -3.332 1.00 0.00 H new ATOM 0 HB2 ARG A 364 12.843 -14.609 -3.150 1.00 0.00 H new ATOM 0 HB3 ARG A 364 14.088 -14.311 -4.346 1.00 0.00 H new ATOM 0 HG2 ARG A 364 15.445 -13.786 -1.963 1.00 0.00 H new ATOM 0 HG3 ARG A 364 14.371 -15.086 -1.486 1.00 0.00 H new ATOM 0 HD2 ARG A 364 15.146 -16.292 -3.672 1.00 0.00 H new ATOM 0 HD3 ARG A 364 16.429 -15.099 -3.736 1.00 0.00 H new ATOM 0 HE ARG A 364 16.193 -17.323 -1.819 1.00 0.00 H new ATOM 0 HH11 ARG A 364 17.541 -14.174 -2.577 1.00 0.00 H new ATOM 0 HH12 ARG A 364 18.913 -14.352 -1.477 1.00 0.00 H new ATOM 0 HH21 ARG A 364 17.957 -17.539 -0.405 1.00 0.00 H new ATOM 0 HH22 ARG A 364 19.146 -16.241 -0.258 1.00 0.00 H new ATOM 442 N PRO A 365 12.355 -10.786 -4.147 1.00 0.00 N ATOM 443 CA PRO A 365 11.353 -10.156 -5.055 1.00 0.00 C ATOM 444 C PRO A 365 11.794 -10.202 -6.515 1.00 0.00 C ATOM 445 O PRO A 365 10.972 -10.403 -7.409 1.00 0.00 O ATOM 446 CB PRO A 365 11.264 -8.714 -4.556 1.00 0.00 C ATOM 447 CG PRO A 365 12.564 -8.448 -3.874 1.00 0.00 C ATOM 448 CD PRO A 365 13.061 -9.784 -3.331 1.00 0.00 C ATOM 0 HA PRO A 365 10.396 -10.677 -5.032 1.00 0.00 H new ATOM 0 HB2 PRO A 365 11.106 -8.022 -5.383 1.00 0.00 H new ATOM 0 HB3 PRO A 365 10.427 -8.587 -3.869 1.00 0.00 H new ATOM 0 HG2 PRO A 365 13.286 -8.022 -4.571 1.00 0.00 H new ATOM 0 HG3 PRO A 365 12.436 -7.727 -3.067 1.00 0.00 H new ATOM 0 HD2 PRO A 365 14.142 -9.878 -3.431 1.00 0.00 H new ATOM 0 HD3 PRO A 365 12.828 -9.896 -2.272 1.00 0.00 H new ATOM 456 N LYS A 366 13.098 -10.014 -6.735 1.00 0.00 N ATOM 457 CA LYS A 366 13.678 -10.031 -8.081 1.00 0.00 C ATOM 458 C LYS A 366 12.666 -9.553 -9.128 1.00 0.00 C ATOM 459 O LYS A 366 12.632 -10.042 -10.257 1.00 0.00 O ATOM 460 CB LYS A 366 14.218 -11.438 -8.437 1.00 0.00 C ATOM 461 CG LYS A 366 13.511 -12.546 -7.633 1.00 0.00 C ATOM 462 CD LYS A 366 12.088 -12.759 -8.159 1.00 0.00 C ATOM 463 CE LYS A 366 11.989 -14.135 -8.819 1.00 0.00 C ATOM 464 NZ LYS A 366 12.930 -14.200 -9.974 1.00 0.00 N ATOM 0 H LYS A 366 13.777 -9.847 -5.992 1.00 0.00 H new ATOM 0 HA LYS A 366 14.518 -9.336 -8.087 1.00 0.00 H new ATOM 0 HB2 LYS A 366 14.082 -11.620 -9.503 1.00 0.00 H new ATOM 0 HB3 LYS A 366 15.290 -11.475 -8.242 1.00 0.00 H new ATOM 0 HG2 LYS A 366 14.076 -13.475 -7.707 1.00 0.00 H new ATOM 0 HG3 LYS A 366 13.479 -12.275 -6.578 1.00 0.00 H new ATOM 0 HD2 LYS A 366 11.371 -12.684 -7.341 1.00 0.00 H new ATOM 0 HD3 LYS A 366 11.834 -11.980 -8.878 1.00 0.00 H new ATOM 0 HE2 LYS A 366 12.229 -14.915 -8.096 1.00 0.00 H new ATOM 0 HE3 LYS A 366 10.969 -14.316 -9.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 366 12.601 -14.919 -10.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 366 12.966 -13.274 -10.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 366 13.880 -14.452 -9.634 1.00 0.00 H new ATOM 478 N LYS A 367 11.842 -8.584 -8.740 1.00 0.00 N ATOM 479 CA LYS A 367 10.837 -8.041 -9.646 1.00 0.00 C ATOM 480 C LYS A 367 9.931 -9.152 -10.168 1.00 0.00 C ATOM 481 O LYS A 367 9.972 -9.487 -11.353 1.00 0.00 O ATOM 482 CB LYS A 367 11.516 -7.337 -10.822 1.00 0.00 C ATOM 483 CG LYS A 367 12.478 -6.272 -10.292 1.00 0.00 C ATOM 484 CD LYS A 367 13.885 -6.537 -10.833 1.00 0.00 C ATOM 485 CE LYS A 367 14.805 -5.377 -10.450 1.00 0.00 C ATOM 486 NZ LYS A 367 15.069 -5.415 -8.984 1.00 0.00 N ATOM 0 H LYS A 367 11.850 -8.162 -7.812 1.00 0.00 H new ATOM 0 HA LYS A 367 10.231 -7.321 -9.096 1.00 0.00 H new ATOM 0 HB2 LYS A 367 12.058 -8.062 -11.430 1.00 0.00 H new ATOM 0 HB3 LYS A 367 10.767 -6.877 -11.466 1.00 0.00 H new ATOM 0 HG2 LYS A 367 12.142 -5.280 -10.595 1.00 0.00 H new ATOM 0 HG3 LYS A 367 12.488 -6.286 -9.202 1.00 0.00 H new ATOM 0 HD2 LYS A 367 14.272 -7.472 -10.427 1.00 0.00 H new ATOM 0 HD3 LYS A 367 13.854 -6.648 -11.917 1.00 0.00 H new ATOM 0 HE2 LYS A 367 15.743 -5.446 -11.001 1.00 0.00 H new ATOM 0 HE3 LYS A 367 14.344 -4.428 -10.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 367 15.810 -4.725 -8.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 367 14.198 -5.178 -8.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 367 15.384 -6.368 -8.713 1.00 0.00 H new HETATM 500 N NH2 A 368 9.107 -9.746 -9.350 1.00 0.00 N TER 503 NH2 A 368