USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=7 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 Set 1.1: A 13 THR OG1 : rot 96:sc= 1.18 USER MOD Set 1.2: A 15 THR OG1 : rot 180:sc= 1 USER MOD Single : A 5 GLN : amide:sc= -0.434 K(o=-0.43,f=-1.1!) USER MOD Single : A 7 SER OG : rot -29:sc= 0.0146 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N VAL A 3 -8.223 -5.707 0.649 1.00 0.00 N ATOM 27 CA VAL A 3 -7.502 -6.882 0.181 1.00 0.00 C ATOM 28 C VAL A 3 -6.289 -7.170 1.066 1.00 0.00 C ATOM 29 O VAL A 3 -6.070 -6.490 2.070 1.00 0.00 O ATOM 30 CB VAL A 3 -7.044 -6.713 -1.281 1.00 0.00 C ATOM 31 CG1 VAL A 3 -8.246 -6.550 -2.200 1.00 0.00 C ATOM 32 CG2 VAL A 3 -6.104 -5.526 -1.410 1.00 0.00 C ATOM 0 HA VAL A 3 -8.191 -7.725 0.237 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.504 -7.611 -1.581 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.904 -6.432 -3.228 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.881 -7.433 -2.128 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.814 -5.669 -1.903 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.790 -5.421 -2.449 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.618 -4.619 -1.093 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.228 -5.685 -0.781 1.00 0.00 H new ATOM 42 N ARG A 4 -5.507 -8.178 0.692 1.00 0.00 N ATOM 43 CA ARG A 4 -4.325 -8.557 1.461 1.00 0.00 C ATOM 44 C ARG A 4 -3.188 -7.560 1.267 1.00 0.00 C ATOM 45 O ARG A 4 -3.032 -6.977 0.195 1.00 0.00 O ATOM 46 CB ARG A 4 -3.864 -9.958 1.060 1.00 0.00 C ATOM 47 CG ARG A 4 -4.951 -11.014 1.195 1.00 0.00 C ATOM 48 CD ARG A 4 -5.557 -11.008 2.588 1.00 0.00 C ATOM 49 NE ARG A 4 -4.583 -11.375 3.612 1.00 0.00 N ATOM 50 CZ ARG A 4 -4.863 -11.447 4.911 1.00 0.00 C ATOM 51 NH1 ARG A 4 -6.086 -11.178 5.349 1.00 0.00 N ATOM 52 NH2 ARG A 4 -3.916 -11.788 5.775 1.00 0.00 N ATOM 0 H ARG A 4 -5.670 -8.747 -0.139 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.599 -8.553 2.516 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.516 -9.936 0.027 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.012 -10.243 1.678 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.731 -10.832 0.456 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -4.533 -11.998 0.982 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.955 -10.017 2.805 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.396 -11.703 2.621 1.00 0.00 H new ATOM 0 HE ARG A 4 -3.631 -11.589 3.314 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.818 -10.914 4.689 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.295 -11.235 6.346 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.974 -11.995 5.444 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.130 -11.843 6.771 1.00 0.00 H new ATOM 66 N GLN A 5 -2.395 -7.373 2.319 1.00 0.00 N ATOM 67 CA GLN A 5 -1.266 -6.451 2.277 1.00 0.00 C ATOM 68 C GLN A 5 0.044 -7.203 2.056 1.00 0.00 C ATOM 69 O GLN A 5 0.126 -8.409 2.289 1.00 0.00 O ATOM 70 CB GLN A 5 -1.195 -5.645 3.576 1.00 0.00 C ATOM 71 CG GLN A 5 -0.024 -4.678 3.636 1.00 0.00 C ATOM 72 CD GLN A 5 0.009 -3.881 4.926 1.00 0.00 C ATOM 73 OE1 GLN A 5 -0.573 -2.801 5.017 1.00 0.00 O ATOM 74 NE2 GLN A 5 0.692 -4.413 5.933 1.00 0.00 N ATOM 0 H GLN A 5 -2.515 -7.850 3.213 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.415 -5.768 1.440 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.123 -5.085 3.696 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.128 -6.335 4.417 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.908 -5.235 3.533 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.080 -3.992 2.791 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.160 -5.312 5.814 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.749 -3.923 6.826 1.00 0.00 H new ATOM 83 N TRP A 6 1.067 -6.483 1.606 1.00 0.00 N ATOM 84 CA TRP A 6 2.374 -7.083 1.359 1.00 0.00 C ATOM 85 C TRP A 6 3.435 -5.999 1.150 1.00 0.00 C ATOM 86 O TRP A 6 3.238 -4.847 1.533 1.00 0.00 O ATOM 87 CB TRP A 6 2.303 -8.017 0.144 1.00 0.00 C ATOM 88 CG TRP A 6 2.197 -7.298 -1.167 1.00 0.00 C ATOM 89 CD1 TRP A 6 1.274 -6.355 -1.511 1.00 0.00 C ATOM 90 CD2 TRP A 6 3.044 -7.467 -2.310 1.00 0.00 C ATOM 91 NE1 TRP A 6 1.494 -5.926 -2.798 1.00 0.00 N ATOM 92 CE2 TRP A 6 2.575 -6.594 -3.309 1.00 0.00 C ATOM 93 CE3 TRP A 6 4.155 -8.271 -2.583 1.00 0.00 C ATOM 94 CZ2 TRP A 6 3.179 -6.504 -4.561 1.00 0.00 C ATOM 95 CZ3 TRP A 6 4.752 -8.181 -3.826 1.00 0.00 C ATOM 96 CH2 TRP A 6 4.263 -7.303 -4.802 1.00 0.00 C ATOM 0 H TRP A 6 1.016 -5.484 1.405 1.00 0.00 H new ATOM 0 HA TRP A 6 2.660 -7.670 2.232 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.191 -8.648 0.131 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.444 -8.678 0.256 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.485 -5.997 -0.866 1.00 0.00 H new ATOM 0 HE1 TRP A 6 0.942 -5.225 -3.292 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.539 -8.950 -1.836 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.805 -5.827 -5.315 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 5.610 -8.798 -4.049 1.00 0.00 H new ATOM 0 HH2 TRP A 6 4.752 -7.256 -5.764 1.00 0.00 H new ATOM 107 N SER A 7 4.559 -6.374 0.543 1.00 0.00 N ATOM 108 CA SER A 7 5.647 -5.435 0.291 1.00 0.00 C ATOM 109 C SER A 7 5.177 -4.228 -0.521 1.00 0.00 C ATOM 110 O SER A 7 5.840 -3.192 -0.544 1.00 0.00 O ATOM 111 CB SER A 7 6.792 -6.138 -0.441 1.00 0.00 C ATOM 112 OG SER A 7 7.860 -5.243 -0.697 1.00 0.00 O ATOM 0 H SER A 7 4.739 -7.323 0.217 1.00 0.00 H new ATOM 0 HA SER A 7 5.999 -5.073 1.257 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.151 -6.975 0.158 1.00 0.00 H new ATOM 0 HB3 SER A 7 6.427 -6.552 -1.381 1.00 0.00 H new ATOM 0 HG SER A 7 7.509 -4.332 -0.787 1.00 0.00 H new ATOM 118 N GLY A 8 4.032 -4.367 -1.188 1.00 0.00 N ATOM 119 CA GLY A 8 3.498 -3.279 -1.993 1.00 0.00 C ATOM 120 C GLY A 8 3.546 -1.937 -1.286 1.00 0.00 C ATOM 121 O GLY A 8 3.638 -0.893 -1.931 1.00 0.00 O ATOM 0 H GLY A 8 3.464 -5.214 -1.185 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.061 -3.213 -2.924 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.466 -3.505 -2.261 1.00 0.00 H new ATOM 125 N TYR A 9 3.481 -1.963 0.040 1.00 0.00 N ATOM 126 CA TYR A 9 3.523 -0.737 0.828 1.00 0.00 C ATOM 127 C TYR A 9 4.956 -0.243 0.988 1.00 0.00 C ATOM 128 O TYR A 9 5.796 -0.924 1.578 1.00 0.00 O ATOM 129 CB TYR A 9 2.887 -0.963 2.202 1.00 0.00 C ATOM 130 CG TYR A 9 2.966 0.242 3.114 1.00 0.00 C ATOM 131 CD1 TYR A 9 2.311 1.424 2.794 1.00 0.00 C ATOM 132 CD2 TYR A 9 3.699 0.195 4.294 1.00 0.00 C ATOM 133 CE1 TYR A 9 2.383 2.526 3.625 1.00 0.00 C ATOM 134 CE2 TYR A 9 3.776 1.293 5.130 1.00 0.00 C ATOM 135 CZ TYR A 9 3.115 2.455 4.791 1.00 0.00 C ATOM 136 OH TYR A 9 3.191 3.551 5.621 1.00 0.00 O ATOM 0 H TYR A 9 3.399 -2.817 0.591 1.00 0.00 H new ATOM 0 HA TYR A 9 2.953 0.026 0.297 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.841 -1.238 2.068 1.00 0.00 H new ATOM 0 HB3 TYR A 9 3.379 -1.807 2.686 1.00 0.00 H new ATOM 0 HD1 TYR A 9 1.736 1.483 1.881 1.00 0.00 H new ATOM 0 HD2 TYR A 9 4.217 -0.714 4.562 1.00 0.00 H new ATOM 0 HE1 TYR A 9 1.868 3.438 3.362 1.00 0.00 H new ATOM 0 HE2 TYR A 9 4.350 1.241 6.043 1.00 0.00 H new ATOM 0 HH TYR A 9 3.745 3.334 6.400 1.00 0.00 H new ATOM 146 N ASP A 10 5.230 0.945 0.460 1.00 0.00 N ATOM 147 CA ASP A 10 6.560 1.531 0.543 1.00 0.00 C ATOM 148 C ASP A 10 6.583 2.705 1.522 1.00 0.00 C ATOM 149 O ASP A 10 6.301 3.843 1.144 1.00 0.00 O ATOM 150 CB ASP A 10 7.020 1.996 -0.839 1.00 0.00 C ATOM 151 CG ASP A 10 7.126 0.852 -1.829 1.00 0.00 C ATOM 152 OD1 ASP A 10 8.214 0.245 -1.921 1.00 0.00 O ATOM 153 OD2 ASP A 10 6.121 0.562 -2.510 1.00 0.00 O ATOM 0 H ASP A 10 4.546 1.521 -0.031 1.00 0.00 H new ATOM 0 HA ASP A 10 7.244 0.765 0.910 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.320 2.739 -1.221 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.989 2.487 -0.750 1.00 0.00 H new ATOM 158 N PRO A 11 6.916 2.444 2.800 1.00 0.00 N ATOM 159 CA PRO A 11 6.972 3.491 3.825 1.00 0.00 C ATOM 160 C PRO A 11 7.952 4.600 3.460 1.00 0.00 C ATOM 161 O PRO A 11 7.871 5.710 3.989 1.00 0.00 O ATOM 162 CB PRO A 11 7.440 2.749 5.084 1.00 0.00 C ATOM 163 CG PRO A 11 8.002 1.455 4.607 1.00 0.00 C ATOM 164 CD PRO A 11 7.265 1.121 3.343 1.00 0.00 C ATOM 0 HA PRO A 11 6.010 3.988 3.950 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.191 3.327 5.622 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.611 2.585 5.772 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.073 1.540 4.423 1.00 0.00 H new ATOM 0 HG3 PRO A 11 7.868 0.673 5.354 1.00 0.00 H new ATOM 0 HD2 PRO A 11 7.887 0.553 2.652 1.00 0.00 H new ATOM 0 HD3 PRO A 11 6.378 0.520 3.541 1.00 0.00 H new ATOM 172 N ARG A 12 8.875 4.295 2.554 1.00 0.00 N ATOM 173 CA ARG A 12 9.865 5.269 2.116 1.00 0.00 C ATOM 174 C ARG A 12 9.210 6.361 1.279 1.00 0.00 C ATOM 175 O ARG A 12 9.501 7.546 1.446 1.00 0.00 O ATOM 176 CB ARG A 12 10.963 4.585 1.299 1.00 0.00 C ATOM 177 CG ARG A 12 11.521 3.333 1.952 1.00 0.00 C ATOM 178 CD ARG A 12 12.613 2.706 1.104 1.00 0.00 C ATOM 179 NE ARG A 12 12.986 1.379 1.587 1.00 0.00 N ATOM 180 CZ ARG A 12 14.136 0.778 1.297 1.00 0.00 C ATOM 181 NH1 ARG A 12 15.032 1.380 0.524 1.00 0.00 N ATOM 182 NH2 ARG A 12 14.393 -0.429 1.782 1.00 0.00 N ATOM 0 H ARG A 12 8.957 3.381 2.109 1.00 0.00 H new ATOM 0 HA ARG A 12 10.309 5.721 3.003 1.00 0.00 H new ATOM 0 HB2 ARG A 12 10.565 4.326 0.318 1.00 0.00 H new ATOM 0 HB3 ARG A 12 11.776 5.292 1.136 1.00 0.00 H new ATOM 0 HG2 ARG A 12 11.919 3.581 2.936 1.00 0.00 H new ATOM 0 HG3 ARG A 12 10.718 2.612 2.105 1.00 0.00 H new ATOM 0 HD2 ARG A 12 12.273 2.634 0.071 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.490 3.353 1.106 1.00 0.00 H new ATOM 0 HE ARG A 12 12.324 0.883 2.183 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.840 2.309 0.149 1.00 0.00 H new ATOM 0 HH12 ARG A 12 15.912 0.914 0.305 1.00 0.00 H new ATOM 0 HH21 ARG A 12 13.709 -0.896 2.377 1.00 0.00 H new ATOM 0 HH22 ARG A 12 15.275 -0.891 1.560 1.00 0.00 H new ATOM 196 N THR A 13 8.324 5.952 0.378 1.00 0.00 N ATOM 197 CA THR A 13 7.629 6.894 -0.491 1.00 0.00 C ATOM 198 C THR A 13 6.201 7.145 -0.015 1.00 0.00 C ATOM 199 O THR A 13 5.384 7.711 -0.741 1.00 0.00 O ATOM 200 CB THR A 13 7.597 6.391 -1.944 1.00 0.00 C ATOM 201 OG1 THR A 13 6.697 5.283 -2.060 1.00 0.00 O ATOM 202 CG2 THR A 13 8.987 5.967 -2.397 1.00 0.00 C ATOM 0 H THR A 13 8.070 4.975 0.230 1.00 0.00 H new ATOM 0 HA THR A 13 8.185 7.831 -0.448 1.00 0.00 H new ATOM 0 HB THR A 13 7.253 7.206 -2.581 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.823 5.602 -2.368 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.942 5.614 -3.427 1.00 0.00 H new ATOM 0 HG22 THR A 13 9.666 6.818 -2.334 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.350 5.165 -1.755 1.00 0.00 H new ATOM 210 N GLY A 14 5.911 6.721 1.210 1.00 0.00 N ATOM 211 CA GLY A 14 4.583 6.910 1.774 1.00 0.00 C ATOM 212 C GLY A 14 3.472 6.511 0.822 1.00 0.00 C ATOM 213 O GLY A 14 2.365 7.045 0.894 1.00 0.00 O ATOM 0 H GLY A 14 6.572 6.248 1.826 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.497 6.325 2.690 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.458 7.957 2.051 1.00 0.00 H new ATOM 217 N THR A 15 3.764 5.570 -0.069 1.00 0.00 N ATOM 218 CA THR A 15 2.779 5.103 -1.034 1.00 0.00 C ATOM 219 C THR A 15 2.998 3.635 -1.374 1.00 0.00 C ATOM 220 O THR A 15 4.110 3.119 -1.264 1.00 0.00 O ATOM 221 CB THR A 15 2.825 5.931 -2.333 1.00 0.00 C ATOM 222 OG1 THR A 15 4.131 5.853 -2.917 1.00 0.00 O ATOM 223 CG2 THR A 15 2.473 7.385 -2.057 1.00 0.00 C ATOM 0 H THR A 15 4.675 5.117 -0.142 1.00 0.00 H new ATOM 0 HA THR A 15 1.800 5.225 -0.570 1.00 0.00 H new ATOM 0 HB THR A 15 2.092 5.521 -3.028 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.152 6.380 -3.743 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.512 7.952 -2.987 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.468 7.443 -1.638 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.187 7.804 -1.347 1.00 0.00 H new ATOM 231 N TRP A 16 1.929 2.966 -1.789 1.00 0.00 N ATOM 232 CA TRP A 16 2.002 1.556 -2.146 1.00 0.00 C ATOM 233 C TRP A 16 2.492 1.383 -3.579 1.00 0.00 C ATOM 234 O TRP A 16 2.824 2.360 -4.252 1.00 0.00 O ATOM 235 CB TRP A 16 0.630 0.902 -1.977 1.00 0.00 C ATOM 236 CG TRP A 16 0.122 0.949 -0.568 1.00 0.00 C ATOM 237 CD1 TRP A 16 -0.052 2.061 0.205 1.00 0.00 C ATOM 238 CD2 TRP A 16 -0.286 -0.166 0.233 1.00 0.00 C ATOM 239 NE1 TRP A 16 -0.540 1.705 1.439 1.00 0.00 N ATOM 240 CE2 TRP A 16 -0.692 0.345 1.481 1.00 0.00 C ATOM 241 CE3 TRP A 16 -0.346 -1.544 0.016 1.00 0.00 C ATOM 242 CZ2 TRP A 16 -1.153 -0.477 2.506 1.00 0.00 C ATOM 243 CZ3 TRP A 16 -0.803 -2.358 1.034 1.00 0.00 C ATOM 244 CH2 TRP A 16 -1.201 -1.822 2.265 1.00 0.00 C ATOM 0 H TRP A 16 1.001 3.378 -1.886 1.00 0.00 H new ATOM 0 HA TRP A 16 2.715 1.070 -1.480 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.086 1.400 -2.631 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.688 -0.137 -2.301 1.00 0.00 H new ATOM 0 HD1 TRP A 16 0.163 3.072 -0.108 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -0.754 2.349 2.200 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -0.041 -1.966 -0.930 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -1.461 -0.067 3.456 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -0.854 -3.425 0.878 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -1.554 -2.485 3.041 1.00 0.00 H new ATOM 255 N ARG A 17 2.539 0.139 -4.043 1.00 0.00 N ATOM 256 CA ARG A 17 2.995 -0.154 -5.397 1.00 0.00 C ATOM 257 C ARG A 17 1.841 -0.088 -6.395 1.00 0.00 C ATOM 258 O ARG A 17 1.676 0.909 -7.097 1.00 0.00 O ATOM 259 CB ARG A 17 3.666 -1.529 -5.449 1.00 0.00 C ATOM 260 CG ARG A 17 5.010 -1.576 -4.741 1.00 0.00 C ATOM 261 CD ARG A 17 6.024 -0.657 -5.401 1.00 0.00 C ATOM 262 NE ARG A 17 7.329 -0.720 -4.749 1.00 0.00 N ATOM 263 CZ ARG A 17 8.386 -0.007 -5.132 1.00 0.00 C ATOM 264 NH1 ARG A 17 8.295 0.824 -6.162 1.00 0.00 N ATOM 265 NH2 ARG A 17 9.536 -0.125 -4.483 1.00 0.00 N ATOM 0 H ARG A 17 2.267 -0.682 -3.502 1.00 0.00 H new ATOM 0 HA ARG A 17 3.726 0.605 -5.676 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.001 -2.266 -4.998 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.803 -1.818 -6.491 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.882 -1.288 -3.698 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.388 -2.598 -4.745 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.130 -0.930 -6.451 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.655 0.368 -5.374 1.00 0.00 H new ATOM 0 HE ARG A 17 7.437 -1.348 -3.952 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.412 0.919 -6.664 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.108 1.368 -6.452 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.611 -0.762 -3.690 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.346 0.421 -4.777 1.00 0.00 H new ATOM 279 N SER A 18 1.045 -1.149 -6.453 1.00 0.00 N ATOM 280 CA SER A 18 -0.088 -1.202 -7.370 1.00 0.00 C ATOM 281 C SER A 18 -0.977 -2.408 -7.081 1.00 0.00 C ATOM 282 O SER A 18 -2.203 -2.309 -7.112 1.00 0.00 O ATOM 283 CB SER A 18 0.403 -1.254 -8.818 1.00 0.00 C ATOM 284 OG SER A 18 -0.684 -1.308 -9.725 1.00 0.00 O ATOM 0 H SER A 18 1.162 -1.983 -5.877 1.00 0.00 H new ATOM 0 HA SER A 18 -0.679 -0.298 -7.223 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.014 -0.376 -9.030 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.041 -2.127 -8.958 1.00 0.00 H new ATOM 0 HG SER A 18 -0.343 -1.339 -10.643 1.00 0.00 H new ATOM 290 N SER A 19 -0.350 -3.548 -6.799 1.00 0.00 N ATOM 291 CA SER A 19 -1.084 -4.777 -6.507 1.00 0.00 C ATOM 292 C SER A 19 -2.153 -4.545 -5.445 1.00 0.00 C ATOM 293 O SER A 19 -3.248 -5.102 -5.518 1.00 0.00 O ATOM 294 CB SER A 19 -0.120 -5.873 -6.047 1.00 0.00 C ATOM 295 OG SER A 19 -0.814 -7.074 -5.757 1.00 0.00 O ATOM 0 H SER A 19 0.665 -3.646 -6.767 1.00 0.00 H new ATOM 0 HA SER A 19 -1.580 -5.096 -7.424 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.623 -6.057 -6.823 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.420 -5.538 -5.161 1.00 0.00 H new ATOM 0 HG SER A 19 -0.176 -7.759 -5.467 1.00 0.00 H new ATOM 301 N ILE A 20 -1.828 -3.716 -4.459 1.00 0.00 N ATOM 302 CA ILE A 20 -2.759 -3.407 -3.382 1.00 0.00 C ATOM 303 C ILE A 20 -3.078 -1.915 -3.350 1.00 0.00 C ATOM 304 O ILE A 20 -2.310 -1.097 -3.858 1.00 0.00 O ATOM 305 CB ILE A 20 -2.195 -3.839 -2.013 1.00 0.00 C ATOM 306 CG1 ILE A 20 -1.761 -5.305 -2.057 1.00 0.00 C ATOM 307 CG2 ILE A 20 -3.229 -3.624 -0.915 1.00 0.00 C ATOM 308 CD1 ILE A 20 -2.865 -6.252 -2.471 1.00 0.00 C ATOM 0 H ILE A 20 -0.926 -3.246 -4.384 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.675 -3.966 -3.577 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.324 -3.224 -1.789 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.927 -5.407 -2.751 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.394 -5.596 -1.073 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.812 -3.935 0.043 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.497 -2.568 -0.869 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.119 -4.215 -1.132 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.484 -7.273 -2.480 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.691 -6.179 -1.764 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.217 -5.987 -3.468 1.00 0.00 H new ATOM 320 N ALA A 21 -4.213 -1.567 -2.752 1.00 0.00 N ATOM 321 CA ALA A 21 -4.636 -0.171 -2.659 1.00 0.00 C ATOM 322 C ALA A 21 -3.508 0.717 -2.141 1.00 0.00 C ATOM 323 O ALA A 21 -2.845 0.384 -1.158 1.00 0.00 O ATOM 324 CB ALA A 21 -5.858 -0.050 -1.764 1.00 0.00 C ATOM 0 H ALA A 21 -4.858 -2.232 -2.324 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.896 0.169 -3.661 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.163 0.995 -1.703 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.673 -0.642 -2.179 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.616 -0.416 -0.766 1.00 0.00 H new ATOM 330 N TYR A 22 -3.298 1.848 -2.808 1.00 0.00 N ATOM 331 CA TYR A 22 -2.249 2.781 -2.413 1.00 0.00 C ATOM 332 C TYR A 22 -2.834 4.005 -1.721 1.00 0.00 C ATOM 333 O TYR A 22 -4.031 4.276 -1.821 1.00 0.00 O ATOM 334 CB TYR A 22 -1.432 3.213 -3.633 1.00 0.00 C ATOM 335 CG TYR A 22 -2.244 3.959 -4.668 1.00 0.00 C ATOM 336 CD1 TYR A 22 -3.019 3.274 -5.596 1.00 0.00 C ATOM 337 CD2 TYR A 22 -2.233 5.347 -4.719 1.00 0.00 C ATOM 338 CE1 TYR A 22 -3.760 3.953 -6.545 1.00 0.00 C ATOM 339 CE2 TYR A 22 -2.973 6.032 -5.664 1.00 0.00 C ATOM 340 CZ TYR A 22 -3.734 5.330 -6.575 1.00 0.00 C ATOM 341 OH TYR A 22 -4.470 6.010 -7.518 1.00 0.00 O ATOM 0 H TYR A 22 -3.839 2.140 -3.622 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.595 2.268 -1.708 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -0.608 3.846 -3.303 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -0.990 2.331 -4.096 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.043 2.194 -5.575 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.636 5.900 -4.009 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.357 3.406 -7.260 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.955 7.112 -5.689 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.341 6.974 -7.400 1.00 0.00 H new ATOM 351 N GLY A 23 -1.980 4.742 -1.021 1.00 0.00 N ATOM 352 CA GLY A 23 -2.425 5.931 -0.320 1.00 0.00 C ATOM 353 C GLY A 23 -3.010 5.619 1.043 1.00 0.00 C ATOM 354 O GLY A 23 -4.069 6.130 1.404 1.00 0.00 O ATOM 0 H GLY A 23 -0.985 4.537 -0.926 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.585 6.615 -0.203 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.173 6.445 -0.923 1.00 0.00 H new ATOM 358 N GLY A 24 -2.317 4.776 1.802 1.00 0.00 N ATOM 359 CA GLY A 24 -2.788 4.409 3.125 1.00 0.00 C ATOM 360 C GLY A 24 -2.922 2.911 3.299 1.00 0.00 C ATOM 361 O GLY A 24 -1.957 2.230 3.648 1.00 0.00 O ATOM 0 H GLY A 24 -1.437 4.340 1.524 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.098 4.798 3.874 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.754 4.880 3.307 1.00 0.00 H new ATOM 365 N GLY A 25 -4.122 2.393 3.057 1.00 0.00 N ATOM 366 CA GLY A 25 -4.357 0.968 3.193 1.00 0.00 C ATOM 367 C GLY A 25 -5.071 0.619 4.485 1.00 0.00 C ATOM 368 O GLY A 25 -4.848 -0.495 5.004 1.00 0.00 O ATOM 369 OXT GLY A 25 -5.854 1.459 4.977 1.00 0.00 O ATOM 0 H GLY A 25 -4.936 2.936 2.769 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.950 0.618 2.348 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.404 0.440 3.154 1.00 0.00 H new