USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 165 hydrogens (0 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 4 LYS NZ :NH3+ 170:sc= -0.0127 (180deg=-0.159) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0401) USER MOD Single : A 14 LYS NZ :NH3+ -168:sc=-4.86e-05 (180deg=-0.147) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot -4:sc= 0.935 USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 4 -12.488 0.892 1.703 1.00 0.00 N ATOM 37 CA LYS A 4 -12.267 -0.488 2.111 1.00 0.00 C ATOM 38 C LYS A 4 -11.092 -1.103 1.373 1.00 0.00 C ATOM 39 O LYS A 4 -10.482 -2.055 1.856 1.00 0.00 O ATOM 40 CB LYS A 4 -13.533 -1.328 1.904 1.00 0.00 C ATOM 41 CG LYS A 4 -14.041 -1.342 0.469 1.00 0.00 C ATOM 42 CD LYS A 4 -15.246 -2.255 0.322 1.00 0.00 C ATOM 43 CE LYS A 4 -15.790 -2.244 -1.099 1.00 0.00 C ATOM 44 NZ LYS A 4 -14.786 -2.713 -2.092 1.00 0.00 N ATOM 0 HA LYS A 4 -12.027 -0.482 3.174 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -13.332 -2.353 2.217 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -14.320 -0.945 2.553 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -14.309 -0.330 0.165 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -13.246 -1.675 -0.198 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -14.968 -3.272 0.597 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -16.028 -1.940 1.013 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -16.674 -2.879 -1.152 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -16.108 -1.234 -1.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -15.247 -2.850 -3.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -14.031 -2.003 -2.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -14.377 -3.614 -1.773 1.00 0.00 H new ATOM 58 N PHE A 5 -10.746 -0.536 0.226 1.00 0.00 N ATOM 59 CA PHE A 5 -9.614 -1.026 -0.538 1.00 0.00 C ATOM 60 C PHE A 5 -8.315 -0.704 0.196 1.00 0.00 C ATOM 61 O PHE A 5 -7.257 -1.210 -0.149 1.00 0.00 O ATOM 62 CB PHE A 5 -9.608 -0.413 -1.944 1.00 0.00 C ATOM 63 CG PHE A 5 -8.568 -1.001 -2.857 1.00 0.00 C ATOM 64 CD1 PHE A 5 -8.758 -2.249 -3.425 1.00 0.00 C ATOM 65 CD2 PHE A 5 -7.408 -0.302 -3.153 1.00 0.00 C ATOM 66 CE1 PHE A 5 -7.806 -2.794 -4.265 1.00 0.00 C ATOM 67 CE2 PHE A 5 -6.454 -0.842 -3.992 1.00 0.00 C ATOM 68 CZ PHE A 5 -6.654 -2.088 -4.552 1.00 0.00 C ATOM 0 H PHE A 5 -11.231 0.258 -0.192 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.699 -2.108 -0.642 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -10.592 -0.549 -2.394 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -9.441 0.661 -1.862 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.660 -2.803 -3.209 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -7.249 0.676 -2.723 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -7.962 -3.771 -4.697 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.552 -0.290 -4.210 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.911 -2.510 -5.213 1.00 0.00 H new ATOM 78 N LEU A 6 -8.412 0.113 1.244 1.00 0.00 N ATOM 79 CA LEU A 6 -7.236 0.518 2.015 1.00 0.00 C ATOM 80 C LEU A 6 -6.712 -0.657 2.833 1.00 0.00 C ATOM 81 O LEU A 6 -5.571 -0.658 3.296 1.00 0.00 O ATOM 82 CB LEU A 6 -7.582 1.700 2.929 1.00 0.00 C ATOM 83 CG LEU A 6 -6.407 2.308 3.698 1.00 0.00 C ATOM 84 CD1 LEU A 6 -5.386 2.909 2.740 1.00 0.00 C ATOM 85 CD2 LEU A 6 -6.908 3.355 4.681 1.00 0.00 C ATOM 0 H LEU A 6 -9.291 0.507 1.579 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.454 0.834 1.324 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.040 2.482 2.324 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.333 1.372 3.648 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.913 1.515 4.259 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.560 3.335 3.309 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.007 2.131 2.077 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.860 3.691 2.147 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.063 3.780 5.222 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.426 4.146 4.138 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.595 2.891 5.388 1.00 0.00 H new ATOM 97 N HIS A 7 -7.552 -1.674 2.979 1.00 0.00 N ATOM 98 CA HIS A 7 -7.158 -2.899 3.657 1.00 0.00 C ATOM 99 C HIS A 7 -6.210 -3.703 2.772 1.00 0.00 C ATOM 100 O HIS A 7 -5.453 -4.540 3.259 1.00 0.00 O ATOM 101 CB HIS A 7 -8.386 -3.752 4.014 1.00 0.00 C ATOM 102 CG HIS A 7 -9.214 -3.199 5.135 1.00 0.00 C ATOM 103 ND1 HIS A 7 -9.349 -3.833 6.349 1.00 0.00 N ATOM 104 CD2 HIS A 7 -9.965 -2.076 5.220 1.00 0.00 C ATOM 105 CE1 HIS A 7 -10.136 -3.124 7.131 1.00 0.00 C ATOM 106 NE2 HIS A 7 -10.526 -2.051 6.473 1.00 0.00 N ATOM 0 H HIS A 7 -8.512 -1.673 2.635 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.649 -2.627 4.581 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -9.014 -3.853 3.129 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -8.052 -4.754 4.284 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -10.098 -1.336 4.445 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -10.415 -3.379 8.143 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -11.142 -1.323 6.834 1.00 0.00 H new ATOM 115 N SER A 8 -6.257 -3.437 1.471 1.00 0.00 N ATOM 116 CA SER A 8 -5.432 -4.147 0.521 1.00 0.00 C ATOM 117 C SER A 8 -4.448 -3.220 -0.177 1.00 0.00 C ATOM 118 O SER A 8 -3.442 -3.679 -0.722 1.00 0.00 O ATOM 119 CB SER A 8 -6.324 -4.838 -0.497 1.00 0.00 C ATOM 120 OG SER A 8 -7.270 -5.673 0.150 1.00 0.00 O ATOM 0 H SER A 8 -6.864 -2.730 1.056 1.00 0.00 H new ATOM 0 HA SER A 8 -4.845 -4.889 1.062 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.842 -4.092 -1.100 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.714 -5.431 -1.179 1.00 0.00 H new ATOM 0 HG SER A 8 -7.836 -6.108 -0.522 1.00 0.00 H new ATOM 126 N ALA A 9 -4.731 -1.921 -0.143 1.00 0.00 N ATOM 127 CA ALA A 9 -3.825 -0.917 -0.683 1.00 0.00 C ATOM 128 C ALA A 9 -2.456 -1.042 -0.033 1.00 0.00 C ATOM 129 O ALA A 9 -1.435 -0.680 -0.618 1.00 0.00 O ATOM 130 CB ALA A 9 -4.386 0.480 -0.469 1.00 0.00 C ATOM 0 H ALA A 9 -5.588 -1.539 0.257 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.721 -1.085 -1.755 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.695 1.216 -0.879 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.349 0.566 -0.972 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.517 0.660 0.598 1.00 0.00 H new ATOM 136 N LYS A 10 -2.444 -1.577 1.182 1.00 0.00 N ATOM 137 CA LYS A 10 -1.193 -1.859 1.864 1.00 0.00 C ATOM 138 C LYS A 10 -1.114 -3.330 2.240 1.00 0.00 C ATOM 139 O LYS A 10 -0.605 -3.697 3.298 1.00 0.00 O ATOM 140 CB LYS A 10 -0.988 -0.961 3.089 1.00 0.00 C ATOM 141 CG LYS A 10 -2.143 -0.933 4.074 1.00 0.00 C ATOM 142 CD LYS A 10 -1.759 -0.165 5.334 1.00 0.00 C ATOM 143 CE LYS A 10 -1.215 1.222 5.004 1.00 0.00 C ATOM 144 NZ LYS A 10 -0.702 1.926 6.210 1.00 0.00 N ATOM 0 H LYS A 10 -3.282 -1.822 1.710 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.382 -1.634 1.171 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.092 -1.291 3.615 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.800 0.056 2.746 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.012 -0.468 3.609 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.429 -1.952 4.336 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.630 -0.070 5.982 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.009 -0.728 5.889 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.414 1.131 4.270 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.002 1.819 4.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.343 2.863 5.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.472 2.037 6.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.067 1.370 6.635 1.00 0.00 H new ATOM 158 N LYS A 11 -1.634 -4.167 1.358 1.00 0.00 N ATOM 159 CA LYS A 11 -1.462 -5.604 1.473 1.00 0.00 C ATOM 160 C LYS A 11 -0.836 -6.130 0.190 1.00 0.00 C ATOM 161 O LYS A 11 0.063 -6.972 0.216 1.00 0.00 O ATOM 162 CB LYS A 11 -2.800 -6.297 1.744 1.00 0.00 C ATOM 163 CG LYS A 11 -2.673 -7.790 2.012 1.00 0.00 C ATOM 164 CD LYS A 11 -1.809 -8.067 3.232 1.00 0.00 C ATOM 165 CE LYS A 11 -2.471 -7.595 4.521 1.00 0.00 C ATOM 166 NZ LYS A 11 -3.639 -8.438 4.894 1.00 0.00 N ATOM 0 H LYS A 11 -2.182 -3.873 0.550 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.805 -5.820 2.316 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.278 -5.822 2.601 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.458 -6.145 0.888 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.664 -8.219 2.162 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.241 -8.282 1.140 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.608 -9.136 3.298 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.847 -7.568 3.115 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.740 -7.611 5.330 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.794 -6.561 4.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.974 -8.168 5.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.403 -8.298 4.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.357 -9.439 4.900 1.00 0.00 H new ATOM 180 N PHE A 12 -1.301 -5.604 -0.938 1.00 0.00 N ATOM 181 CA PHE A 12 -0.725 -5.940 -2.227 1.00 0.00 C ATOM 182 C PHE A 12 0.364 -4.937 -2.567 1.00 0.00 C ATOM 183 O PHE A 12 1.513 -5.306 -2.813 1.00 0.00 O ATOM 184 CB PHE A 12 -1.793 -5.935 -3.321 1.00 0.00 C ATOM 185 CG PHE A 12 -2.864 -6.971 -3.130 1.00 0.00 C ATOM 186 CD1 PHE A 12 -2.608 -8.307 -3.384 1.00 0.00 C ATOM 187 CD2 PHE A 12 -4.128 -6.606 -2.699 1.00 0.00 C ATOM 188 CE1 PHE A 12 -3.592 -9.261 -3.210 1.00 0.00 C ATOM 189 CE2 PHE A 12 -5.117 -7.556 -2.524 1.00 0.00 C ATOM 190 CZ PHE A 12 -4.848 -8.886 -2.779 1.00 0.00 C ATOM 0 H PHE A 12 -2.076 -4.943 -0.982 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.301 -6.943 -2.170 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.257 -4.949 -3.358 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.312 -6.097 -4.286 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.627 -8.607 -3.722 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.344 -5.567 -2.497 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.378 -10.300 -3.411 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.099 -7.258 -2.188 1.00 0.00 H new ATOM 0 HZ PHE A 12 -5.618 -9.630 -2.642 1.00 0.00 H new ATOM 200 N GLY A 13 -0.003 -3.661 -2.537 1.00 0.00 N ATOM 201 CA GLY A 13 0.938 -2.599 -2.832 1.00 0.00 C ATOM 202 C GLY A 13 1.881 -2.309 -1.680 1.00 0.00 C ATOM 203 O GLY A 13 2.737 -1.434 -1.779 1.00 0.00 O ATOM 0 H GLY A 13 -0.945 -3.342 -2.311 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.521 -2.871 -3.712 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.388 -1.692 -3.082 1.00 0.00 H new ATOM 207 N LYS A 14 1.737 -3.061 -0.595 1.00 0.00 N ATOM 208 CA LYS A 14 2.577 -2.886 0.588 1.00 0.00 C ATOM 209 C LYS A 14 4.051 -3.068 0.236 1.00 0.00 C ATOM 210 O LYS A 14 4.908 -2.303 0.680 1.00 0.00 O ATOM 211 CB LYS A 14 2.169 -3.886 1.671 1.00 0.00 C ATOM 212 CG LYS A 14 2.972 -3.770 2.958 1.00 0.00 C ATOM 213 CD LYS A 14 2.440 -4.713 4.023 1.00 0.00 C ATOM 214 CE LYS A 14 3.285 -4.677 5.285 1.00 0.00 C ATOM 215 NZ LYS A 14 4.656 -5.202 5.058 1.00 0.00 N ATOM 0 H LYS A 14 1.042 -3.803 -0.508 1.00 0.00 H new ATOM 0 HA LYS A 14 2.436 -1.873 0.965 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.113 -3.746 1.901 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.278 -4.896 1.277 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.019 -3.996 2.758 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.932 -2.744 3.324 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.412 -4.443 4.266 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.418 -5.729 3.630 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.346 -3.652 5.650 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.797 -5.264 6.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.127 -5.349 5.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.601 -6.106 4.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.201 -4.518 4.494 1.00 0.00 H new ATOM 229 N ALA A 15 4.326 -4.055 -0.609 1.00 0.00 N ATOM 230 CA ALA A 15 5.693 -4.376 -1.002 1.00 0.00 C ATOM 231 C ALA A 15 6.170 -3.443 -2.109 1.00 0.00 C ATOM 232 O ALA A 15 7.233 -3.643 -2.697 1.00 0.00 O ATOM 233 CB ALA A 15 5.789 -5.826 -1.453 1.00 0.00 C ATOM 0 H ALA A 15 3.616 -4.650 -1.037 1.00 0.00 H new ATOM 0 HA ALA A 15 6.339 -4.237 -0.135 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.816 -6.050 -1.743 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.492 -6.482 -0.635 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.128 -5.987 -2.305 1.00 0.00 H new ATOM 239 N PHE A 16 5.363 -2.434 -2.402 1.00 0.00 N ATOM 240 CA PHE A 16 5.713 -1.431 -3.394 1.00 0.00 C ATOM 241 C PHE A 16 5.826 -0.058 -2.742 1.00 0.00 C ATOM 242 O PHE A 16 6.870 0.594 -2.821 1.00 0.00 O ATOM 243 CB PHE A 16 4.674 -1.389 -4.518 1.00 0.00 C ATOM 244 CG PHE A 16 4.587 -2.659 -5.320 1.00 0.00 C ATOM 245 CD1 PHE A 16 5.403 -2.853 -6.424 1.00 0.00 C ATOM 246 CD2 PHE A 16 3.686 -3.652 -4.970 1.00 0.00 C ATOM 247 CE1 PHE A 16 5.324 -4.017 -7.162 1.00 0.00 C ATOM 248 CE2 PHE A 16 3.603 -4.819 -5.704 1.00 0.00 C ATOM 249 CZ PHE A 16 4.421 -5.000 -6.802 1.00 0.00 C ATOM 0 H PHE A 16 4.454 -2.289 -1.962 1.00 0.00 H new ATOM 0 HA PHE A 16 6.677 -1.703 -3.823 1.00 0.00 H new ATOM 0 HB2 PHE A 16 3.696 -1.176 -4.087 1.00 0.00 H new ATOM 0 HB3 PHE A 16 4.913 -0.564 -5.189 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.107 -2.086 -6.709 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.042 -3.512 -4.114 1.00 0.00 H new ATOM 0 HE1 PHE A 16 5.966 -4.159 -8.019 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.900 -5.588 -5.420 1.00 0.00 H new ATOM 0 HZ PHE A 16 4.355 -5.910 -7.380 1.00 0.00 H new ATOM 259 N VAL A 17 4.769 0.358 -2.052 1.00 0.00 N ATOM 260 CA VAL A 17 4.718 1.696 -1.477 1.00 0.00 C ATOM 261 C VAL A 17 5.652 1.787 -0.277 1.00 0.00 C ATOM 262 O VAL A 17 6.281 2.815 -0.036 1.00 0.00 O ATOM 263 CB VAL A 17 3.276 2.102 -1.070 1.00 0.00 C ATOM 264 CG1 VAL A 17 2.725 1.196 0.023 1.00 0.00 C ATOM 265 CG2 VAL A 17 3.227 3.560 -0.637 1.00 0.00 C ATOM 0 H VAL A 17 3.940 -0.210 -1.878 1.00 0.00 H new ATOM 0 HA VAL A 17 5.047 2.396 -2.245 1.00 0.00 H new ATOM 0 HB VAL A 17 2.641 1.981 -1.948 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.714 1.511 0.281 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.704 0.166 -0.334 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.362 1.261 0.905 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.207 3.822 -0.356 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.888 3.708 0.217 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.551 4.195 -1.461 1.00 0.00 H new ATOM 275 N GLY A 18 5.781 0.681 0.434 1.00 0.00 N ATOM 276 CA GLY A 18 6.671 0.630 1.568 1.00 0.00 C ATOM 277 C GLY A 18 8.065 0.233 1.152 1.00 0.00 C ATOM 278 O GLY A 18 8.943 0.020 1.987 1.00 0.00 O ATOM 0 H GLY A 18 5.281 -0.187 0.243 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.698 1.604 2.056 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.291 -0.083 2.300 1.00 0.00 H new ATOM 282 N GLU A 19 8.269 0.138 -0.152 1.00 0.00 N ATOM 283 CA GLU A 19 9.532 -0.320 -0.693 1.00 0.00 C ATOM 284 C GLU A 19 10.264 0.824 -1.383 1.00 0.00 C ATOM 285 O GLU A 19 11.393 1.158 -1.024 1.00 0.00 O ATOM 286 CB GLU A 19 9.278 -1.457 -1.682 1.00 0.00 C ATOM 287 CG GLU A 19 10.526 -2.205 -2.094 1.00 0.00 C ATOM 288 CD GLU A 19 11.187 -2.912 -0.932 1.00 0.00 C ATOM 289 OE1 GLU A 19 10.838 -4.084 -0.665 1.00 0.00 O ATOM 290 OE2 GLU A 19 12.061 -2.305 -0.284 1.00 0.00 O ATOM 0 H GLU A 19 7.570 0.374 -0.856 1.00 0.00 H new ATOM 0 HA GLU A 19 10.158 -0.683 0.122 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.575 -2.161 -1.237 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.800 -1.050 -2.573 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.271 -2.935 -2.862 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.234 -1.507 -2.540 1.00 0.00 H new ATOM 297 N ILE A 20 9.608 1.436 -2.361 1.00 0.00 N ATOM 298 CA ILE A 20 10.236 2.487 -3.149 1.00 0.00 C ATOM 299 C ILE A 20 10.301 3.803 -2.375 1.00 0.00 C ATOM 300 O ILE A 20 11.217 4.600 -2.567 1.00 0.00 O ATOM 301 CB ILE A 20 9.507 2.703 -4.502 1.00 0.00 C ATOM 302 CG1 ILE A 20 10.242 3.750 -5.345 1.00 0.00 C ATOM 303 CG2 ILE A 20 8.058 3.118 -4.280 1.00 0.00 C ATOM 304 CD1 ILE A 20 9.590 4.029 -6.684 1.00 0.00 C ATOM 0 H ILE A 20 8.646 1.224 -2.626 1.00 0.00 H new ATOM 0 HA ILE A 20 11.254 2.157 -3.358 1.00 0.00 H new ATOM 0 HB ILE A 20 9.509 1.757 -5.043 1.00 0.00 H new ATOM 0 HG12 ILE A 20 10.301 4.680 -4.780 1.00 0.00 H new ATOM 0 HG13 ILE A 20 11.265 3.413 -5.513 1.00 0.00 H new ATOM 0 HG21 ILE A 20 7.569 3.263 -5.243 1.00 0.00 H new ATOM 0 HG22 ILE A 20 7.538 2.339 -3.723 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.029 4.049 -3.715 1.00 0.00 H new ATOM 0 HD11 ILE A 20 10.169 4.780 -7.221 1.00 0.00 H new ATOM 0 HD12 ILE A 20 9.555 3.111 -7.270 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.576 4.397 -6.525 1.00 0.00 H new ATOM 316 N MET A 21 9.341 4.029 -1.486 1.00 0.00 N ATOM 317 CA MET A 21 9.304 5.272 -0.725 1.00 0.00 C ATOM 318 C MET A 21 10.268 5.205 0.451 1.00 0.00 C ATOM 319 O MET A 21 10.767 6.227 0.919 1.00 0.00 O ATOM 320 CB MET A 21 7.888 5.570 -0.230 1.00 0.00 C ATOM 321 CG MET A 21 6.874 5.722 -1.350 1.00 0.00 C ATOM 322 SD MET A 21 7.385 6.929 -2.588 1.00 0.00 S ATOM 323 CE MET A 21 5.989 6.872 -3.710 1.00 0.00 C ATOM 0 H MET A 21 8.586 3.376 -1.276 1.00 0.00 H new ATOM 0 HA MET A 21 9.612 6.081 -1.387 1.00 0.00 H new ATOM 0 HB2 MET A 21 7.567 4.767 0.433 1.00 0.00 H new ATOM 0 HB3 MET A 21 7.904 6.485 0.362 1.00 0.00 H new ATOM 0 HG2 MET A 21 6.722 4.756 -1.831 1.00 0.00 H new ATOM 0 HG3 MET A 21 5.915 6.023 -0.929 1.00 0.00 H new ATOM 0 HE1 MET A 21 6.155 7.567 -4.533 1.00 0.00 H new ATOM 0 HE2 MET A 21 5.880 5.862 -4.104 1.00 0.00 H new ATOM 0 HE3 MET A 21 5.081 7.153 -3.176 1.00 0.00 H new ATOM 333 N ASN A 22 10.542 3.991 0.910 1.00 0.00 N ATOM 334 CA ASN A 22 11.441 3.787 2.038 1.00 0.00 C ATOM 335 C ASN A 22 12.467 2.713 1.710 1.00 0.00 C ATOM 336 O ASN A 22 12.331 1.562 2.121 1.00 0.00 O ATOM 337 CB ASN A 22 10.657 3.399 3.301 1.00 0.00 C ATOM 338 CG ASN A 22 9.675 4.472 3.735 1.00 0.00 C ATOM 339 OD1 ASN A 22 8.507 4.455 3.349 1.00 0.00 O ATOM 340 ND2 ASN A 22 10.137 5.413 4.541 1.00 0.00 N ATOM 0 H ASN A 22 10.155 3.133 0.518 1.00 0.00 H new ATOM 0 HA ASN A 22 11.960 4.726 2.231 1.00 0.00 H new ATOM 0 HB2 ASN A 22 10.116 2.471 3.117 1.00 0.00 H new ATOM 0 HB3 ASN A 22 11.358 3.204 4.113 1.00 0.00 H new ATOM 0 HD21 ASN A 22 9.518 6.157 4.863 1.00 0.00 H new ATOM 0 HD22 ASN A 22 11.112 5.395 4.840 1.00 0.00 H new ATOM 347 N SER A 23 13.479 3.089 0.946 1.00 0.00 N ATOM 348 CA SER A 23 14.545 2.167 0.591 1.00 0.00 C ATOM 349 C SER A 23 15.732 2.336 1.535 1.00 0.00 C ATOM 350 O SER A 23 15.952 1.445 2.386 1.00 0.00 O ATOM 351 CB SER A 23 14.979 2.388 -0.859 1.00 0.00 C ATOM 352 OG SER A 23 13.904 2.138 -1.755 1.00 0.00 O ATOM 353 OXT SER A 23 16.427 3.369 1.438 1.00 0.00 O ATOM 0 H SER A 23 13.585 4.027 0.559 1.00 0.00 H new ATOM 0 HA SER A 23 14.169 1.148 0.688 1.00 0.00 H new ATOM 0 HB2 SER A 23 15.332 3.412 -0.985 1.00 0.00 H new ATOM 0 HB3 SER A 23 15.816 1.731 -1.096 1.00 0.00 H new ATOM 0 HG SER A 23 13.128 1.812 -1.252 1.00 0.00 H new