USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 204 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 NoAdj-H: X 14 DSN H2 : X 14 DSN N : X 13 THR C :(H bumps) USER MOD Single : X 1 MET CE :methyl 160:sc= 0 (180deg=-0.448) USER MOD Single : X 1 MET N :NH3+ -108:sc= 0.00699 (180deg=-0.0727) USER MOD Single : X 7 SER OG : rot -78:sc= -4.98! USER MOD Single : X 8 CYS SG : rot 180:sc= -0.0065 USER MOD Single : X 13 THR OG1 : rot 180:sc= 0.69 USER MOD Single : X 14 DSN OG : rot -120:sc= -3.27! USER MOD Single : X 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET X 1 3.566 -11.848 -6.275 1.00 0.00 N ATOM 2 CA MET X 1 4.124 -10.508 -6.143 1.00 0.00 C ATOM 3 C MET X 1 3.225 -9.636 -5.273 1.00 0.00 C ATOM 4 O MET X 1 2.000 -9.681 -5.391 1.00 0.00 O ATOM 5 CB MET X 1 4.278 -9.869 -7.525 1.00 0.00 C ATOM 6 CG MET X 1 5.501 -10.461 -8.228 1.00 0.00 C ATOM 7 SD MET X 1 5.154 -10.645 -9.994 1.00 0.00 S ATOM 8 CE MET X 1 4.842 -8.898 -10.347 1.00 0.00 C ATOM 0 H1 MET X 1 4.138 -12.518 -5.723 1.00 0.00 H new ATOM 0 H2 MET X 1 2.588 -11.853 -5.920 1.00 0.00 H new ATOM 0 H3 MET X 1 3.573 -12.130 -7.276 1.00 0.00 H new ATOM 0 HA MET X 1 5.102 -10.587 -5.668 1.00 0.00 H new ATOM 0 HB2 MET X 1 3.382 -10.045 -8.121 1.00 0.00 H new ATOM 0 HB3 MET X 1 4.389 -8.789 -7.428 1.00 0.00 H new ATOM 0 HG2 MET X 1 6.366 -9.814 -8.082 1.00 0.00 H new ATOM 0 HG3 MET X 1 5.750 -11.429 -7.793 1.00 0.00 H new ATOM 0 HE1 MET X 1 4.954 -8.717 -11.416 1.00 0.00 H new ATOM 0 HE2 MET X 1 3.828 -8.640 -10.040 1.00 0.00 H new ATOM 0 HE3 MET X 1 5.555 -8.283 -9.798 1.00 0.00 H new ATOM 18 N ALA X 2 3.840 -8.845 -4.401 1.00 0.00 N ATOM 19 CA ALA X 2 3.087 -7.967 -3.514 1.00 0.00 C ATOM 20 C ALA X 2 1.896 -8.705 -2.902 1.00 0.00 C ATOM 21 O ALA X 2 0.840 -8.791 -3.528 1.00 0.00 O ATOM 22 CB ALA X 2 2.554 -6.767 -4.287 1.00 0.00 C ATOM 0 H ALA X 2 4.853 -8.794 -4.290 1.00 0.00 H new ATOM 0 HA ALA X 2 3.763 -7.639 -2.724 1.00 0.00 H new ATOM 0 HB1 ALA X 2 1.994 -6.120 -3.613 1.00 0.00 H new ATOM 0 HB2 ALA X 2 3.388 -6.210 -4.715 1.00 0.00 H new ATOM 0 HB3 ALA X 2 1.899 -7.111 -5.087 1.00 0.00 H new ATOM 28 N PRO X 3 2.022 -9.230 -1.709 1.00 0.00 N ATOM 29 CA PRO X 3 0.907 -9.950 -1.056 1.00 0.00 C ATOM 30 C PRO X 3 -0.086 -8.984 -0.422 1.00 0.00 C ATOM 31 O PRO X 3 0.184 -7.791 -0.294 1.00 0.00 O ATOM 32 CB PRO X 3 1.598 -10.806 0.003 1.00 0.00 C ATOM 33 CG PRO X 3 2.848 -10.069 0.355 1.00 0.00 C ATOM 34 CD PRO X 3 3.219 -9.203 -0.853 1.00 0.00 C ATOM 0 HA PRO X 3 0.322 -10.541 -1.761 1.00 0.00 H new ATOM 0 HB2 PRO X 3 0.961 -10.939 0.877 1.00 0.00 H new ATOM 0 HB3 PRO X 3 1.823 -11.801 -0.382 1.00 0.00 H new ATOM 0 HG2 PRO X 3 2.694 -9.450 1.239 1.00 0.00 H new ATOM 0 HG3 PRO X 3 3.652 -10.766 0.590 1.00 0.00 H new ATOM 0 HD2 PRO X 3 3.467 -8.186 -0.550 1.00 0.00 H new ATOM 0 HD3 PRO X 3 4.089 -9.602 -1.375 1.00 0.00 H new ATOM 42 N ARG X 4 -1.230 -9.515 -0.032 1.00 0.00 N ATOM 43 CA ARG X 4 -2.272 -8.706 0.590 1.00 0.00 C ATOM 44 C ARG X 4 -1.847 -8.280 1.991 1.00 0.00 C ATOM 45 O ARG X 4 -2.649 -8.290 2.926 1.00 0.00 O ATOM 46 CB ARG X 4 -3.576 -9.502 0.670 1.00 0.00 C ATOM 47 CG ARG X 4 -3.404 -10.670 1.643 1.00 0.00 C ATOM 48 CD ARG X 4 -4.152 -11.893 1.111 1.00 0.00 C ATOM 49 NE ARG X 4 -3.441 -12.462 -0.028 1.00 0.00 N ATOM 50 CZ ARG X 4 -3.678 -13.705 -0.434 1.00 0.00 C ATOM 51 NH1 ARG X 4 -3.029 -14.193 -1.456 1.00 0.00 N ATOM 52 NH2 ARG X 4 -4.559 -14.438 0.190 1.00 0.00 N ATOM 0 H ARG X 4 -1.465 -10.502 -0.133 1.00 0.00 H new ATOM 0 HA ARG X 4 -2.430 -7.816 -0.019 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -4.389 -8.856 1.001 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -3.848 -9.875 -0.318 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -2.346 -10.902 1.765 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -3.786 -10.397 2.627 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -4.249 -12.640 1.899 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -5.162 -11.610 0.814 1.00 0.00 H new ATOM 0 HE ARG X 4 -2.750 -11.896 -0.521 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -2.340 -13.620 -1.943 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -3.211 -15.147 -1.767 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -5.066 -14.057 0.989 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -4.741 -15.392 -0.121 1.00 0.00 H new ATOM 66 N GLY X 5 -0.581 -7.904 2.127 1.00 0.00 N ATOM 67 CA GLY X 5 -0.050 -7.472 3.413 1.00 0.00 C ATOM 68 C GLY X 5 0.942 -6.332 3.223 1.00 0.00 C ATOM 69 O GLY X 5 0.605 -5.163 3.414 1.00 0.00 O ATOM 0 H GLY X 5 0.096 -7.890 1.364 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -0.865 -7.149 4.060 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.439 -8.309 3.911 1.00 0.00 H new ATOM 73 N PHE X 6 2.165 -6.682 2.839 1.00 0.00 N ATOM 74 CA PHE X 6 3.203 -5.686 2.615 1.00 0.00 C ATOM 75 C PHE X 6 2.717 -4.615 1.646 1.00 0.00 C ATOM 76 O PHE X 6 2.995 -3.430 1.825 1.00 0.00 O ATOM 77 CB PHE X 6 4.455 -6.357 2.047 1.00 0.00 C ATOM 78 CG PHE X 6 5.619 -6.116 2.975 1.00 0.00 C ATOM 79 CD1 PHE X 6 5.874 -7.009 4.022 1.00 0.00 C ATOM 80 CD2 PHE X 6 6.442 -4.999 2.791 1.00 0.00 C ATOM 81 CE1 PHE X 6 6.954 -6.786 4.884 1.00 0.00 C ATOM 82 CE2 PHE X 6 7.521 -4.776 3.652 1.00 0.00 C ATOM 83 CZ PHE X 6 7.777 -5.669 4.700 1.00 0.00 C ATOM 0 H PHE X 6 2.460 -7.645 2.677 1.00 0.00 H new ATOM 0 HA PHE X 6 3.442 -5.216 3.569 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.285 -7.427 1.929 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.677 -5.959 1.057 1.00 0.00 H new ATOM 0 HD1 PHE X 6 5.238 -7.870 4.165 1.00 0.00 H new ATOM 0 HD2 PHE X 6 6.244 -4.309 1.984 1.00 0.00 H new ATOM 0 HE1 PHE X 6 7.152 -7.476 5.691 1.00 0.00 H new ATOM 0 HE2 PHE X 6 8.157 -3.915 3.509 1.00 0.00 H new ATOM 0 HZ PHE X 6 8.609 -5.496 5.366 1.00 0.00 H new ATOM 93 N SER X 7 1.985 -5.041 0.621 1.00 0.00 N ATOM 94 CA SER X 7 1.463 -4.108 -0.369 1.00 0.00 C ATOM 95 C SER X 7 0.139 -3.518 0.105 1.00 0.00 C ATOM 96 O SER X 7 -0.204 -2.386 -0.235 1.00 0.00 O ATOM 97 CB SER X 7 1.257 -4.824 -1.704 1.00 0.00 C ATOM 98 OG SER X 7 2.225 -5.857 -1.837 1.00 0.00 O ATOM 0 H SER X 7 1.742 -6.018 0.456 1.00 0.00 H new ATOM 0 HA SER X 7 2.184 -3.301 -0.500 1.00 0.00 H new ATOM 0 HB2 SER X 7 0.252 -5.243 -1.754 1.00 0.00 H new ATOM 0 HB3 SER X 7 1.348 -4.116 -2.528 1.00 0.00 H new ATOM 0 HG SER X 7 3.086 -5.467 -2.097 1.00 0.00 H new ATOM 104 N CYS X 8 -0.598 -4.294 0.892 1.00 0.00 N ATOM 105 CA CYS X 8 -1.884 -3.839 1.407 1.00 0.00 C ATOM 106 C CYS X 8 -1.724 -2.550 2.208 1.00 0.00 C ATOM 107 O CYS X 8 -2.476 -1.595 2.014 1.00 0.00 O ATOM 108 CB CYS X 8 -2.502 -4.919 2.296 1.00 0.00 C ATOM 109 SG CYS X 8 -3.984 -5.582 1.497 1.00 0.00 S ATOM 0 H CYS X 8 -0.330 -5.233 1.185 1.00 0.00 H new ATOM 0 HA CYS X 8 -2.540 -3.644 0.559 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -1.781 -5.718 2.470 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -2.757 -4.502 3.270 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.509 -6.502 2.251 1.00 0.00 H new ATOM 115 N LEU X 9 -0.746 -2.526 3.112 1.00 0.00 N ATOM 116 CA LEU X 9 -0.520 -1.338 3.930 1.00 0.00 C ATOM 117 C LEU X 9 -0.056 -0.169 3.066 1.00 0.00 C ATOM 118 O LEU X 9 -0.318 0.990 3.385 1.00 0.00 O ATOM 119 CB LEU X 9 0.519 -1.626 5.021 1.00 0.00 C ATOM 120 CG LEU X 9 1.888 -1.885 4.387 1.00 0.00 C ATOM 121 CD1 LEU X 9 2.775 -0.648 4.550 1.00 0.00 C ATOM 122 CD2 LEU X 9 2.552 -3.072 5.088 1.00 0.00 C ATOM 0 H LEU X 9 -0.108 -3.301 3.294 1.00 0.00 H new ATOM 0 HA LEU X 9 -1.464 -1.069 4.404 1.00 0.00 H new ATOM 0 HB2 LEU X 9 0.581 -0.781 5.707 1.00 0.00 H new ATOM 0 HB3 LEU X 9 0.211 -2.492 5.608 1.00 0.00 H new ATOM 0 HG LEU X 9 1.759 -2.103 3.327 1.00 0.00 H new ATOM 0 HD11 LEU X 9 3.749 -0.836 4.097 1.00 0.00 H new ATOM 0 HD12 LEU X 9 2.305 0.204 4.059 1.00 0.00 H new ATOM 0 HD13 LEU X 9 2.904 -0.430 5.610 1.00 0.00 H new ATOM 0 HD21 LEU X 9 3.528 -3.260 4.640 1.00 0.00 H new ATOM 0 HD22 LEU X 9 2.677 -2.846 6.147 1.00 0.00 H new ATOM 0 HD23 LEU X 9 1.925 -3.957 4.978 1.00 0.00 H new ATOM 134 N LEU X 10 0.628 -0.479 1.968 1.00 0.00 N ATOM 135 CA LEU X 10 1.116 0.558 1.068 1.00 0.00 C ATOM 136 C LEU X 10 -0.035 1.130 0.245 1.00 0.00 C ATOM 137 O LEU X 10 -0.149 2.344 0.078 1.00 0.00 O ATOM 138 CB LEU X 10 2.177 -0.023 0.129 1.00 0.00 C ATOM 139 CG LEU X 10 3.420 -0.426 0.933 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.403 -1.159 0.018 1.00 0.00 C ATOM 141 CD2 LEU X 10 4.103 0.818 1.515 1.00 0.00 C ATOM 0 H LEU X 10 0.855 -1.432 1.683 1.00 0.00 H new ATOM 0 HA LEU X 10 1.558 1.356 1.664 1.00 0.00 H new ATOM 0 HB2 LEU X 10 1.776 -0.890 -0.396 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.446 0.712 -0.629 1.00 0.00 H new ATOM 0 HG LEU X 10 3.115 -1.080 1.750 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.286 -1.446 0.588 1.00 0.00 H new ATOM 0 HD12 LEU X 10 3.927 -2.052 -0.387 1.00 0.00 H new ATOM 0 HD13 LEU X 10 4.697 -0.502 -0.801 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.983 0.517 2.083 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.403 1.481 0.704 1.00 0.00 H new ATOM 0 HD23 LEU X 10 3.408 1.341 2.172 1.00 0.00 H new ATOM 153 N LEU X 11 -0.886 0.245 -0.263 1.00 0.00 N ATOM 154 CA LEU X 11 -2.028 0.670 -1.066 1.00 0.00 C ATOM 155 C LEU X 11 -3.047 1.406 -0.202 1.00 0.00 C ATOM 156 O LEU X 11 -3.636 2.398 -0.629 1.00 0.00 O ATOM 157 CB LEU X 11 -2.691 -0.548 -1.715 1.00 0.00 C ATOM 158 CG LEU X 11 -2.588 -0.437 -3.237 1.00 0.00 C ATOM 159 CD1 LEU X 11 -1.118 -0.480 -3.656 1.00 0.00 C ATOM 160 CD2 LEU X 11 -3.334 -1.608 -3.883 1.00 0.00 C ATOM 0 H LEU X 11 -0.808 -0.764 -0.135 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.671 1.347 -1.842 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -2.208 -1.463 -1.373 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -3.737 -0.609 -1.414 1.00 0.00 H new ATOM 0 HG LEU X 11 -3.031 0.504 -3.563 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -1.046 -0.401 -4.741 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -0.584 0.351 -3.195 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -0.674 -1.421 -3.331 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -3.262 -1.531 -4.968 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -2.889 -2.548 -3.556 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -4.382 -1.580 -3.586 1.00 0.00 H new ATOM 172 N LEU X 12 -3.251 0.912 1.015 1.00 0.00 N ATOM 173 CA LEU X 12 -4.203 1.534 1.929 1.00 0.00 C ATOM 174 C LEU X 12 -4.007 3.046 1.956 1.00 0.00 C ATOM 175 O LEU X 12 -4.947 3.799 2.209 1.00 0.00 O ATOM 176 CB LEU X 12 -4.021 0.967 3.339 1.00 0.00 C ATOM 177 CG LEU X 12 -5.278 0.199 3.748 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.038 -0.498 5.089 1.00 0.00 C ATOM 179 CD2 LEU X 12 -6.449 1.174 3.886 1.00 0.00 C ATOM 0 H LEU X 12 -2.775 0.091 1.389 1.00 0.00 H new ATOM 0 HA LEU X 12 -5.212 1.316 1.579 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.154 0.307 3.368 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -3.830 1.775 4.045 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.511 -0.546 2.987 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -5.935 -1.045 5.380 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.204 -1.193 4.994 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -4.805 0.247 5.850 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.346 0.627 4.178 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -6.215 1.919 4.647 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -6.622 1.672 2.932 1.00 0.00 H new ATOM 191 N THR X 13 -2.778 3.481 1.692 1.00 0.00 N ATOM 192 CA THR X 13 -2.464 4.906 1.687 1.00 0.00 C ATOM 193 C THR X 13 -2.291 5.409 0.257 1.00 0.00 C ATOM 194 O THR X 13 -2.953 6.359 -0.161 1.00 0.00 O ATOM 195 CB THR X 13 -1.178 5.159 2.477 1.00 0.00 C ATOM 196 OG1 THR X 13 -0.056 4.857 1.659 1.00 0.00 O ATOM 197 CG2 THR X 13 -1.159 4.271 3.722 1.00 0.00 C ATOM 0 H THR X 13 -1.988 2.871 1.480 1.00 0.00 H new ATOM 0 HA THR X 13 -3.289 5.444 2.154 1.00 0.00 H new ATOM 0 HB THR X 13 -1.136 6.205 2.780 1.00 0.00 H new ATOM 0 HG1 THR X 13 0.769 5.020 2.162 1.00 0.00 H new ATOM 0 HG21 THR X 13 -0.243 4.452 4.284 1.00 0.00 H new ATOM 0 HG22 THR X 13 -2.021 4.504 4.348 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.200 3.224 3.423 1.00 0.00 H new HETATM 205 N DSN X 14 -1.394 4.764 -0.485 1.00 0.00 N HETATM 206 CA DSN X 14 -1.134 5.148 -1.869 1.00 0.00 C HETATM 207 C DSN X 14 0.361 5.352 -2.092 1.00 0.00 C HETATM 208 O DSN X 14 0.769 6.132 -2.953 1.00 0.00 O HETATM 209 CB DSN X 14 -1.653 4.067 -2.816 1.00 0.00 C HETATM 210 OG DSN X 14 -2.158 4.681 -3.994 1.00 0.00 O HETATM 0 HG DSN X 14 -3.106 4.458 -4.099 1.00 0.00 H new HETATM 0 HB3 DSN X 14 -0.852 3.373 -3.068 1.00 0.00 H new HETATM 0 HB2 DSN X 14 -2.437 3.486 -2.330 1.00 0.00 H new HETATM 0 HA DSN X 14 -1.652 6.085 -2.073 1.00 0.00 H new HETATM 0 H DSN X 14 -0.620 4.670 0.172 1.00 0.00 H new ATOM 216 N GLU X 15 1.171 4.651 -1.308 1.00 0.00 N ATOM 217 CA GLU X 15 2.619 4.765 -1.422 1.00 0.00 C ATOM 218 C GLU X 15 3.120 4.081 -2.691 1.00 0.00 C ATOM 219 O GLU X 15 3.630 4.737 -3.599 1.00 0.00 O ATOM 220 CB GLU X 15 3.289 4.133 -0.201 1.00 0.00 C ATOM 221 CG GLU X 15 3.773 5.235 0.743 1.00 0.00 C ATOM 222 CD GLU X 15 5.004 5.920 0.159 1.00 0.00 C ATOM 223 OE1 GLU X 15 6.099 5.451 0.421 1.00 0.00 O ATOM 224 OE2 GLU X 15 4.833 6.903 -0.543 1.00 0.00 O ATOM 0 H GLU X 15 0.852 4.001 -0.590 1.00 0.00 H new ATOM 0 HA GLU X 15 2.875 5.823 -1.473 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.586 3.480 0.316 1.00 0.00 H new ATOM 0 HB3 GLU X 15 4.129 3.513 -0.514 1.00 0.00 H new ATOM 0 HG2 GLU X 15 2.980 5.966 0.899 1.00 0.00 H new ATOM 0 HG3 GLU X 15 4.011 4.811 1.718 1.00 0.00 H new ATOM 231 N ILE X 16 2.975 2.760 -2.748 1.00 0.00 N ATOM 232 CA ILE X 16 3.423 2.006 -3.913 1.00 0.00 C ATOM 233 C ILE X 16 2.253 1.698 -4.842 1.00 0.00 C ATOM 234 O ILE X 16 1.837 0.547 -4.971 1.00 0.00 O ATOM 235 CB ILE X 16 4.082 0.697 -3.468 1.00 0.00 C ATOM 236 CG1 ILE X 16 5.090 0.977 -2.345 1.00 0.00 C ATOM 237 CG2 ILE X 16 4.806 0.057 -4.654 1.00 0.00 C ATOM 238 CD1 ILE X 16 6.038 2.106 -2.756 1.00 0.00 C ATOM 0 H ILE X 16 2.555 2.195 -2.009 1.00 0.00 H new ATOM 0 HA ILE X 16 4.148 2.614 -4.454 1.00 0.00 H new ATOM 0 HB ILE X 16 3.313 0.017 -3.101 1.00 0.00 H new ATOM 0 HG12 ILE X 16 4.562 1.250 -1.432 1.00 0.00 H new ATOM 0 HG13 ILE X 16 5.661 0.075 -2.125 1.00 0.00 H new ATOM 0 HG21 ILE X 16 5.274 -0.874 -4.335 1.00 0.00 H new ATOM 0 HG22 ILE X 16 4.089 -0.151 -5.449 1.00 0.00 H new ATOM 0 HG23 ILE X 16 5.571 0.739 -5.025 1.00 0.00 H new ATOM 0 HD11 ILE X 16 6.748 2.296 -1.951 1.00 0.00 H new ATOM 0 HD12 ILE X 16 6.579 1.817 -3.657 1.00 0.00 H new ATOM 0 HD13 ILE X 16 5.463 3.011 -2.953 1.00 0.00 H new ATOM 250 N ASP X 17 1.728 2.736 -5.489 1.00 0.00 N ATOM 251 CA ASP X 17 0.605 2.571 -6.408 1.00 0.00 C ATOM 252 C ASP X 17 1.067 2.725 -7.855 1.00 0.00 C ATOM 253 O ASP X 17 0.278 3.065 -8.737 1.00 0.00 O ATOM 254 CB ASP X 17 -0.474 3.612 -6.103 1.00 0.00 C ATOM 255 CG ASP X 17 -1.821 2.923 -5.911 1.00 0.00 C ATOM 256 OD1 ASP X 17 -2.619 2.959 -6.834 1.00 0.00 O ATOM 257 OD2 ASP X 17 -2.035 2.371 -4.845 1.00 0.00 O ATOM 0 H ASP X 17 2.060 3.696 -5.395 1.00 0.00 H new ATOM 0 HA ASP X 17 0.195 1.570 -6.275 1.00 0.00 H new ATOM 0 HB2 ASP X 17 -0.210 4.170 -5.205 1.00 0.00 H new ATOM 0 HB3 ASP X 17 -0.537 4.333 -6.918 1.00 0.00 H new ATOM 262 N LEU X 18 2.350 2.474 -8.094 1.00 0.00 N ATOM 263 CA LEU X 18 2.903 2.591 -9.438 1.00 0.00 C ATOM 264 C LEU X 18 2.926 1.239 -10.155 1.00 0.00 C ATOM 265 O LEU X 18 2.595 1.160 -11.338 1.00 0.00 O ATOM 266 CB LEU X 18 4.320 3.175 -9.388 1.00 0.00 C ATOM 267 CG LEU X 18 4.566 3.840 -8.030 1.00 0.00 C ATOM 268 CD1 LEU X 18 5.967 4.449 -8.009 1.00 0.00 C ATOM 269 CD2 LEU X 18 3.528 4.943 -7.808 1.00 0.00 C ATOM 0 H LEU X 18 3.022 2.190 -7.381 1.00 0.00 H new ATOM 0 HA LEU X 18 2.256 3.265 -10.000 1.00 0.00 H new ATOM 0 HB2 LEU X 18 5.053 2.386 -9.554 1.00 0.00 H new ATOM 0 HB3 LEU X 18 4.450 3.904 -10.188 1.00 0.00 H new ATOM 0 HG LEU X 18 4.481 3.095 -7.239 1.00 0.00 H new ATOM 0 HD11 LEU X 18 6.143 4.923 -7.043 1.00 0.00 H new ATOM 0 HD12 LEU X 18 6.707 3.665 -8.169 1.00 0.00 H new ATOM 0 HD13 LEU X 18 6.051 5.195 -8.800 1.00 0.00 H new ATOM 0 HD21 LEU X 18 3.702 5.417 -6.842 1.00 0.00 H new ATOM 0 HD22 LEU X 18 3.614 5.688 -8.599 1.00 0.00 H new ATOM 0 HD23 LEU X 18 2.528 4.510 -7.825 1.00 0.00 H new ATOM 281 N PRO X 19 3.310 0.178 -9.483 1.00 0.00 N ATOM 282 CA PRO X 19 3.369 -1.173 -10.101 1.00 0.00 C ATOM 283 C PRO X 19 2.012 -1.872 -10.104 1.00 0.00 C ATOM 284 O PRO X 19 1.652 -2.542 -11.072 1.00 0.00 O ATOM 285 CB PRO X 19 4.370 -1.919 -9.222 1.00 0.00 C ATOM 286 CG PRO X 19 4.284 -1.278 -7.873 1.00 0.00 C ATOM 287 CD PRO X 19 3.728 0.139 -8.070 1.00 0.00 C ATOM 0 HA PRO X 19 3.659 -1.133 -11.151 1.00 0.00 H new ATOM 0 HB2 PRO X 19 4.127 -2.980 -9.167 1.00 0.00 H new ATOM 0 HB3 PRO X 19 5.379 -1.843 -9.627 1.00 0.00 H new ATOM 0 HG2 PRO X 19 3.636 -1.856 -7.215 1.00 0.00 H new ATOM 0 HG3 PRO X 19 5.266 -1.242 -7.402 1.00 0.00 H new ATOM 0 HD2 PRO X 19 2.889 0.332 -7.402 1.00 0.00 H new ATOM 0 HD3 PRO X 19 4.484 0.895 -7.859 1.00 0.00 H new ATOM 295 N VAL X 20 1.264 -1.711 -9.018 1.00 0.00 N ATOM 296 CA VAL X 20 -0.051 -2.332 -8.911 1.00 0.00 C ATOM 297 C VAL X 20 -1.059 -1.608 -9.797 1.00 0.00 C ATOM 298 O VAL X 20 -2.227 -1.462 -9.434 1.00 0.00 O ATOM 299 CB VAL X 20 -0.525 -2.296 -7.459 1.00 0.00 C ATOM 300 CG1 VAL X 20 0.372 -3.192 -6.605 1.00 0.00 C ATOM 301 CG2 VAL X 20 -0.455 -0.860 -6.936 1.00 0.00 C ATOM 0 H VAL X 20 1.543 -1.161 -8.206 1.00 0.00 H new ATOM 0 HA VAL X 20 0.027 -3.367 -9.243 1.00 0.00 H new ATOM 0 HB VAL X 20 -1.553 -2.655 -7.405 1.00 0.00 H new ATOM 0 HG11 VAL X 20 0.033 -3.165 -5.569 1.00 0.00 H new ATOM 0 HG12 VAL X 20 0.323 -4.216 -6.977 1.00 0.00 H new ATOM 0 HG13 VAL X 20 1.400 -2.835 -6.659 1.00 0.00 H new ATOM 0 HG21 VAL X 20 -0.793 -0.833 -5.900 1.00 0.00 H new ATOM 0 HG22 VAL X 20 0.573 -0.502 -6.992 1.00 0.00 H new ATOM 0 HG23 VAL X 20 -1.095 -0.220 -7.543 1.00 0.00 H new ATOM 311 N LYS X 21 -0.601 -1.156 -10.961 1.00 0.00 N ATOM 312 CA LYS X 21 -1.473 -0.448 -11.890 1.00 0.00 C ATOM 313 C LYS X 21 -2.392 -1.425 -12.615 1.00 0.00 C ATOM 314 O LYS X 21 -3.585 -1.169 -12.777 1.00 0.00 O ATOM 315 CB LYS X 21 -0.633 0.319 -12.913 1.00 0.00 C ATOM 316 CG LYS X 21 0.066 -0.671 -13.846 1.00 0.00 C ATOM 317 CD LYS X 21 1.202 0.039 -14.585 1.00 0.00 C ATOM 318 CE LYS X 21 1.529 -0.723 -15.872 1.00 0.00 C ATOM 319 NZ LYS X 21 0.697 -0.190 -16.988 1.00 0.00 N ATOM 0 H LYS X 21 0.361 -1.267 -11.281 1.00 0.00 H new ATOM 0 HA LYS X 21 -2.084 0.253 -11.321 1.00 0.00 H new ATOM 0 HB2 LYS X 21 -1.268 0.992 -13.489 1.00 0.00 H new ATOM 0 HB3 LYS X 21 0.105 0.937 -12.403 1.00 0.00 H new ATOM 0 HG2 LYS X 21 0.459 -1.511 -13.273 1.00 0.00 H new ATOM 0 HG3 LYS X 21 -0.648 -1.079 -14.561 1.00 0.00 H new ATOM 0 HD2 LYS X 21 0.913 1.063 -14.820 1.00 0.00 H new ATOM 0 HD3 LYS X 21 2.085 0.095 -13.949 1.00 0.00 H new ATOM 0 HE2 LYS X 21 2.587 -0.618 -16.111 1.00 0.00 H new ATOM 0 HE3 LYS X 21 1.337 -1.787 -15.736 1.00 0.00 H new ATOM 0 HZ1 LYS X 21 0.918 -0.707 -17.863 1.00 0.00 H new ATOM 0 HZ2 LYS X 21 -0.310 -0.312 -16.759 1.00 0.00 H new ATOM 0 HZ3 LYS X 21 0.902 0.821 -17.122 1.00 0.00 H new ATOM 333 N ARG X 22 -1.828 -2.548 -13.052 1.00 0.00 N ATOM 334 CA ARG X 22 -2.606 -3.558 -13.759 1.00 0.00 C ATOM 335 C ARG X 22 -3.001 -4.689 -12.816 1.00 0.00 C ATOM 336 O ARG X 22 -2.602 -4.705 -11.650 1.00 0.00 O ATOM 337 CB ARG X 22 -1.792 -4.123 -14.925 1.00 0.00 C ATOM 338 CG ARG X 22 -2.267 -3.490 -16.235 1.00 0.00 C ATOM 339 CD ARG X 22 -1.416 -4.015 -17.393 1.00 0.00 C ATOM 340 NE ARG X 22 -1.620 -5.448 -17.561 1.00 0.00 N ATOM 341 CZ ARG X 22 -1.213 -6.076 -18.658 1.00 0.00 C ATOM 342 NH1 ARG X 22 -1.406 -7.361 -18.786 1.00 0.00 N ATOM 343 NH2 ARG X 22 -0.619 -5.409 -19.609 1.00 0.00 N ATOM 0 H ARG X 22 -0.842 -2.779 -12.930 1.00 0.00 H new ATOM 0 HA ARG X 22 -3.512 -3.088 -14.142 1.00 0.00 H new ATOM 0 HB2 ARG X 22 -0.732 -3.920 -14.774 1.00 0.00 H new ATOM 0 HB3 ARG X 22 -1.906 -5.206 -14.970 1.00 0.00 H new ATOM 0 HG2 ARG X 22 -3.317 -3.726 -16.405 1.00 0.00 H new ATOM 0 HG3 ARG X 22 -2.190 -2.404 -16.176 1.00 0.00 H new ATOM 0 HD2 ARG X 22 -1.680 -3.493 -18.313 1.00 0.00 H new ATOM 0 HD3 ARG X 22 -0.363 -3.811 -17.201 1.00 0.00 H new ATOM 0 HE ARG X 22 -2.084 -5.978 -16.823 1.00 0.00 H new ATOM 0 HH11 ARG X 22 -1.870 -7.884 -18.043 1.00 0.00 H new ATOM 0 HH12 ARG X 22 -1.093 -7.842 -19.629 1.00 0.00 H new ATOM 0 HH21 ARG X 22 -0.467 -4.405 -19.510 1.00 0.00 H new ATOM 0 HH22 ARG X 22 -0.306 -5.891 -20.452 1.00 0.00 H new ATOM 357 N ARG X 23 -3.785 -5.633 -13.325 1.00 0.00 N ATOM 358 CA ARG X 23 -4.227 -6.764 -12.519 1.00 0.00 C ATOM 359 C ARG X 23 -3.258 -7.933 -12.659 1.00 0.00 C ATOM 360 O ARG X 23 -2.867 -8.300 -13.767 1.00 0.00 O ATOM 361 CB ARG X 23 -5.625 -7.203 -12.957 1.00 0.00 C ATOM 362 CG ARG X 23 -6.297 -6.069 -13.734 1.00 0.00 C ATOM 363 CD ARG X 23 -7.785 -6.377 -13.901 1.00 0.00 C ATOM 364 NE ARG X 23 -8.486 -6.188 -12.637 1.00 0.00 N ATOM 365 CZ ARG X 23 -9.798 -6.375 -12.543 1.00 0.00 C ATOM 366 NH1 ARG X 23 -10.401 -6.200 -11.399 1.00 0.00 N ATOM 367 NH2 ARG X 23 -10.482 -6.735 -13.594 1.00 0.00 N ATOM 0 H ARG X 23 -4.126 -5.638 -14.286 1.00 0.00 H new ATOM 0 HA ARG X 23 -4.255 -6.453 -11.475 1.00 0.00 H new ATOM 0 HB2 ARG X 23 -5.559 -8.095 -13.580 1.00 0.00 H new ATOM 0 HB3 ARG X 23 -6.225 -7.466 -12.086 1.00 0.00 H new ATOM 0 HG2 ARG X 23 -6.167 -5.125 -13.205 1.00 0.00 H new ATOM 0 HG3 ARG X 23 -5.827 -5.954 -14.711 1.00 0.00 H new ATOM 0 HD2 ARG X 23 -8.214 -5.727 -14.663 1.00 0.00 H new ATOM 0 HD3 ARG X 23 -7.914 -7.403 -14.247 1.00 0.00 H new ATOM 0 HE ARG X 23 -7.960 -5.907 -11.810 1.00 0.00 H new ATOM 0 HH11 ARG X 23 -9.865 -5.920 -10.578 1.00 0.00 H new ATOM 0 HH12 ARG X 23 -11.408 -6.343 -11.326 1.00 0.00 H new ATOM 0 HH21 ARG X 23 -10.009 -6.873 -14.487 1.00 0.00 H new ATOM 0 HH22 ARG X 23 -11.489 -6.879 -13.522 1.00 0.00 H new ATOM 381 N ALA X 24 -2.872 -8.515 -11.527 1.00 0.00 N ATOM 382 CA ALA X 24 -1.947 -9.642 -11.536 1.00 0.00 C ATOM 383 C ALA X 24 -2.673 -10.927 -11.926 1.00 0.00 C ATOM 384 O ALA X 24 -2.607 -11.363 -13.075 1.00 0.00 O ATOM 385 CB ALA X 24 -1.316 -9.811 -10.153 1.00 0.00 C ATOM 0 H ALA X 24 -3.183 -8.227 -10.599 1.00 0.00 H new ATOM 0 HA ALA X 24 -1.166 -9.441 -12.269 1.00 0.00 H new ATOM 0 HB1 ALA X 24 -0.626 -10.655 -10.168 1.00 0.00 H new ATOM 0 HB2 ALA X 24 -0.773 -8.904 -9.887 1.00 0.00 H new ATOM 0 HB3 ALA X 24 -2.098 -9.995 -9.416 1.00 0.00 H new TER 391 ALA X 24