USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 200 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 22 HIS : no HD1:sc= -0.434 K(o=-1.2,f=-0.39) USER MOD Set 1.2: A 23 GLN : amide:sc= -0.721 X(o=-1.2,f=-1.7) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0148 X(o=-0.015,f=-0.12) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0994 USER MOD Single : A 16 GLN : amide:sc= -0.358 K(o=-0.36,f=-4.2!) USER MOD Single : A 17 MET CE :methyl -148:sc= -0.426 (180deg=-2.07!) USER MOD Single : A 18 HIS : no HD1:sc= -4.16! K(o=-4.2!,f=-0.82) USER MOD Single : A 19 GLN : amide:sc= -1.71! C(o=-1.7!,f=-1.9!) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.123 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc=-0.00529 X(o=-0.0053,f=0) USER MOD Single : A 30 MET CE :methyl -178:sc= 0 (180deg=-0.00413) USER MOD ----------------------------------------------------------------- ATOM 90 N TYR A 7 -4.698 2.674 2.937 1.00 0.00 N ATOM 91 CA TYR A 7 -5.541 2.401 1.774 1.00 0.00 C ATOM 92 C TYR A 7 -5.946 3.697 1.072 1.00 0.00 C ATOM 93 O TYR A 7 -6.219 4.705 1.723 1.00 0.00 O ATOM 94 CB TYR A 7 -6.789 1.624 2.200 1.00 0.00 C ATOM 95 CG TYR A 7 -7.534 0.987 1.049 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.054 -0.164 0.437 1.00 0.00 C ATOM 97 CD2 TYR A 7 -8.717 1.537 0.573 1.00 0.00 C ATOM 98 CE1 TYR A 7 -7.730 -0.749 -0.616 1.00 0.00 C ATOM 99 CE2 TYR A 7 -9.401 0.957 -0.479 1.00 0.00 C ATOM 100 CZ TYR A 7 -8.903 -0.185 -1.071 1.00 0.00 C ATOM 101 OH TYR A 7 -9.581 -0.764 -2.119 1.00 0.00 O ATOM 0 HA TYR A 7 -4.965 1.799 1.071 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.498 0.847 2.907 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.463 2.299 2.728 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.136 -0.609 0.791 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.109 2.432 1.032 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.342 -1.643 -1.080 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.321 1.396 -0.836 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.388 -0.243 -2.315 1.00 0.00 H new ATOM 111 N PRO A 8 -5.982 3.688 -0.273 1.00 0.00 N ATOM 112 CA PRO A 8 -6.346 4.863 -1.057 1.00 0.00 C ATOM 113 C PRO A 8 -7.855 5.006 -1.226 1.00 0.00 C ATOM 114 O PRO A 8 -8.439 4.456 -2.160 1.00 0.00 O ATOM 115 CB PRO A 8 -5.675 4.585 -2.400 1.00 0.00 C ATOM 116 CG PRO A 8 -5.706 3.100 -2.536 1.00 0.00 C ATOM 117 CD PRO A 8 -5.665 2.533 -1.136 1.00 0.00 C ATOM 0 HA PRO A 8 -6.033 5.794 -0.585 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.209 5.069 -3.218 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.653 4.964 -2.418 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.608 2.778 -3.057 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.857 2.747 -3.121 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.390 1.729 -1.010 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.685 2.117 -0.902 1.00 0.00 H new ATOM 125 N GLY A 9 -8.481 5.748 -0.317 1.00 0.00 N ATOM 126 CA GLY A 9 -9.916 5.949 -0.387 1.00 0.00 C ATOM 127 C GLY A 9 -10.685 4.649 -0.339 1.00 0.00 C ATOM 128 O GLY A 9 -10.119 3.582 -0.566 1.00 0.00 O ATOM 0 H GLY A 9 -8.020 6.213 0.465 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.231 6.585 0.440 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.161 6.479 -1.308 1.00 0.00 H new ATOM 132 N ASP A 10 -11.986 4.735 -0.066 1.00 0.00 N ATOM 133 CA ASP A 10 -12.831 3.547 -0.018 1.00 0.00 C ATOM 134 C ASP A 10 -12.594 2.695 -1.259 1.00 0.00 C ATOM 135 O ASP A 10 -12.727 1.471 -1.229 1.00 0.00 O ATOM 136 CB ASP A 10 -14.306 3.943 0.075 1.00 0.00 C ATOM 137 CG ASP A 10 -14.560 4.985 1.148 1.00 0.00 C ATOM 138 OD1 ASP A 10 -13.951 4.879 2.234 1.00 0.00 O ATOM 139 OD2 ASP A 10 -15.368 5.905 0.903 1.00 0.00 O ATOM 0 H ASP A 10 -12.474 5.610 0.124 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.573 2.968 0.868 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.637 4.330 -0.889 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.905 3.057 0.285 1.00 0.00 H new ATOM 144 N ASN A 11 -12.220 3.362 -2.347 1.00 0.00 N ATOM 145 CA ASN A 11 -11.935 2.693 -3.605 1.00 0.00 C ATOM 146 C ASN A 11 -11.371 3.683 -4.617 1.00 0.00 C ATOM 147 O ASN A 11 -12.108 4.257 -5.419 1.00 0.00 O ATOM 148 CB ASN A 11 -13.195 2.023 -4.158 1.00 0.00 C ATOM 149 CG ASN A 11 -13.094 0.510 -4.154 1.00 0.00 C ATOM 150 OD1 ASN A 11 -12.118 -0.059 -4.642 1.00 0.00 O ATOM 151 ND2 ASN A 11 -14.106 -0.149 -3.602 1.00 0.00 N ATOM 0 H ASN A 11 -12.107 4.375 -2.378 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.189 1.920 -3.421 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -14.056 2.329 -3.564 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -13.371 2.370 -5.176 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -14.094 -1.168 -3.571 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -14.895 0.364 -3.209 1.00 0.00 H new ATOM 158 N ALA A 12 -10.058 3.882 -4.566 1.00 0.00 N ATOM 159 CA ALA A 12 -9.387 4.808 -5.469 1.00 0.00 C ATOM 160 C ALA A 12 -9.219 4.200 -6.857 1.00 0.00 C ATOM 161 O ALA A 12 -9.437 3.005 -7.053 1.00 0.00 O ATOM 162 CB ALA A 12 -8.036 5.212 -4.898 1.00 0.00 C ATOM 0 H ALA A 12 -9.437 3.413 -3.907 1.00 0.00 H new ATOM 0 HA ALA A 12 -10.009 5.698 -5.567 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.544 5.904 -5.582 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.179 5.697 -3.932 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.415 4.325 -4.770 1.00 0.00 H new ATOM 168 N THR A 13 -8.829 5.033 -7.817 1.00 0.00 N ATOM 169 CA THR A 13 -8.631 4.580 -9.189 1.00 0.00 C ATOM 170 C THR A 13 -7.611 3.444 -9.246 1.00 0.00 C ATOM 171 O THR A 13 -6.908 3.182 -8.271 1.00 0.00 O ATOM 172 CB THR A 13 -8.169 5.743 -10.069 1.00 0.00 C ATOM 173 OG1 THR A 13 -7.494 6.719 -9.296 1.00 0.00 O ATOM 174 CG2 THR A 13 -9.305 6.433 -10.792 1.00 0.00 C ATOM 0 H THR A 13 -8.644 6.025 -7.670 1.00 0.00 H new ATOM 0 HA THR A 13 -9.584 4.206 -9.564 1.00 0.00 H new ATOM 0 HB THR A 13 -7.505 5.299 -10.811 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.205 7.454 -9.877 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.909 7.248 -11.398 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.815 5.716 -11.436 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.011 6.833 -10.064 1.00 0.00 H new ATOM 182 N PRO A 14 -7.519 2.753 -10.396 1.00 0.00 N ATOM 183 CA PRO A 14 -6.581 1.640 -10.576 1.00 0.00 C ATOM 184 C PRO A 14 -5.170 1.979 -10.105 1.00 0.00 C ATOM 185 O PRO A 14 -4.465 1.129 -9.563 1.00 0.00 O ATOM 186 CB PRO A 14 -6.600 1.410 -12.087 1.00 0.00 C ATOM 187 CG PRO A 14 -7.955 1.857 -12.516 1.00 0.00 C ATOM 188 CD PRO A 14 -8.322 3.001 -11.609 1.00 0.00 C ATOM 0 HA PRO A 14 -6.868 0.767 -9.990 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.817 1.982 -12.585 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.433 0.361 -12.331 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.949 2.173 -13.559 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.678 1.046 -12.432 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -8.081 3.964 -12.060 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.389 3.011 -11.388 1.00 0.00 H new ATOM 196 N GLU A 15 -4.760 3.224 -10.316 1.00 0.00 N ATOM 197 CA GLU A 15 -3.429 3.665 -9.915 1.00 0.00 C ATOM 198 C GLU A 15 -3.272 3.645 -8.395 1.00 0.00 C ATOM 199 O GLU A 15 -2.647 2.744 -7.837 1.00 0.00 O ATOM 200 CB GLU A 15 -3.150 5.071 -10.456 1.00 0.00 C ATOM 201 CG GLU A 15 -1.900 5.152 -11.318 1.00 0.00 C ATOM 202 CD GLU A 15 -1.946 4.207 -12.503 1.00 0.00 C ATOM 203 OE1 GLU A 15 -1.601 3.019 -12.328 1.00 0.00 O ATOM 204 OE2 GLU A 15 -2.328 4.654 -13.605 1.00 0.00 O ATOM 0 H GLU A 15 -5.328 3.945 -10.761 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.704 2.970 -10.338 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.007 5.403 -11.041 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.049 5.761 -9.618 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.777 6.174 -11.677 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.027 4.921 -10.708 1.00 0.00 H new ATOM 211 N GLN A 16 -3.839 4.647 -7.731 1.00 0.00 N ATOM 212 CA GLN A 16 -3.760 4.758 -6.274 1.00 0.00 C ATOM 213 C GLN A 16 -3.887 3.398 -5.587 1.00 0.00 C ATOM 214 O GLN A 16 -3.215 3.130 -4.589 1.00 0.00 O ATOM 215 CB GLN A 16 -4.851 5.698 -5.762 1.00 0.00 C ATOM 216 CG GLN A 16 -4.524 7.171 -5.952 1.00 0.00 C ATOM 217 CD GLN A 16 -4.546 7.948 -4.650 1.00 0.00 C ATOM 218 OE1 GLN A 16 -5.090 7.486 -3.647 1.00 0.00 O ATOM 219 NE2 GLN A 16 -3.954 9.137 -4.660 1.00 0.00 N ATOM 0 H GLN A 16 -4.362 5.399 -8.180 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.778 5.162 -6.030 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.785 5.472 -6.277 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.017 5.505 -4.702 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.539 7.264 -6.409 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.240 7.612 -6.645 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.515 9.481 -5.514 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.938 9.706 -3.814 1.00 0.00 H new ATOM 228 N MET A 17 -4.756 2.546 -6.122 1.00 0.00 N ATOM 229 CA MET A 17 -4.978 1.224 -5.548 1.00 0.00 C ATOM 230 C MET A 17 -3.806 0.278 -5.808 1.00 0.00 C ATOM 231 O MET A 17 -3.447 -0.520 -4.943 1.00 0.00 O ATOM 232 CB MET A 17 -6.282 0.624 -6.084 1.00 0.00 C ATOM 233 CG MET A 17 -6.230 0.202 -7.544 1.00 0.00 C ATOM 234 SD MET A 17 -7.087 -1.354 -7.844 1.00 0.00 S ATOM 235 CE MET A 17 -6.248 -2.418 -6.673 1.00 0.00 C ATOM 0 H MET A 17 -5.317 2.747 -6.950 1.00 0.00 H new ATOM 0 HA MET A 17 -5.058 1.347 -4.468 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.544 -0.243 -5.478 1.00 0.00 H new ATOM 0 HB3 MET A 17 -7.081 1.354 -5.958 1.00 0.00 H new ATOM 0 HG2 MET A 17 -6.675 0.983 -8.161 1.00 0.00 H new ATOM 0 HG3 MET A 17 -5.189 0.106 -7.854 1.00 0.00 H new ATOM 0 HE1 MET A 17 -6.207 -3.433 -7.068 1.00 0.00 H new ATOM 0 HE2 MET A 17 -5.235 -2.051 -6.509 1.00 0.00 H new ATOM 0 HE3 MET A 17 -6.791 -2.419 -5.728 1.00 0.00 H new ATOM 245 N HIS A 18 -3.209 0.363 -6.994 1.00 0.00 N ATOM 246 CA HIS A 18 -2.083 -0.501 -7.332 1.00 0.00 C ATOM 247 C HIS A 18 -0.819 -0.038 -6.619 1.00 0.00 C ATOM 248 O HIS A 18 -0.064 -0.847 -6.080 1.00 0.00 O ATOM 249 CB HIS A 18 -1.868 -0.535 -8.852 1.00 0.00 C ATOM 250 CG HIS A 18 -0.703 0.274 -9.334 1.00 0.00 C ATOM 251 ND1 HIS A 18 0.480 -0.286 -9.765 1.00 0.00 N ATOM 252 CD2 HIS A 18 -0.549 1.611 -9.448 1.00 0.00 C ATOM 253 CE1 HIS A 18 1.314 0.675 -10.124 1.00 0.00 C ATOM 254 NE2 HIS A 18 0.712 1.836 -9.942 1.00 0.00 N ATOM 0 H HIS A 18 -3.483 1.014 -7.730 1.00 0.00 H new ATOM 0 HA HIS A 18 -2.312 -1.512 -6.996 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.728 -1.570 -9.163 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -2.772 -0.174 -9.342 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -1.282 2.364 -9.197 1.00 0.00 H new ATOM 0 HE1 HIS A 18 2.316 0.534 -10.501 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.118 2.751 -10.137 1.00 0.00 H new ATOM 263 N GLN A 19 -0.596 1.270 -6.621 1.00 0.00 N ATOM 264 CA GLN A 19 0.575 1.840 -5.975 1.00 0.00 C ATOM 265 C GLN A 19 0.565 1.538 -4.481 1.00 0.00 C ATOM 266 O GLN A 19 1.570 1.087 -3.927 1.00 0.00 O ATOM 267 CB GLN A 19 0.638 3.347 -6.224 1.00 0.00 C ATOM 268 CG GLN A 19 -0.529 4.116 -5.632 1.00 0.00 C ATOM 269 CD GLN A 19 -0.415 5.610 -5.865 1.00 0.00 C ATOM 270 OE1 GLN A 19 -0.778 6.114 -6.928 1.00 0.00 O ATOM 271 NE2 GLN A 19 0.095 6.328 -4.870 1.00 0.00 N ATOM 0 H GLN A 19 -1.211 1.954 -7.063 1.00 0.00 H new ATOM 0 HA GLN A 19 1.466 1.383 -6.406 1.00 0.00 H new ATOM 0 HB2 GLN A 19 1.567 3.736 -5.806 1.00 0.00 H new ATOM 0 HB3 GLN A 19 0.672 3.527 -7.299 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -1.459 3.753 -6.069 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -0.583 3.921 -4.561 1.00 0.00 H new ATOM 0 HE21 GLN A 19 0.383 5.869 -4.006 1.00 0.00 H new ATOM 0 HE22 GLN A 19 0.198 7.338 -4.971 1.00 0.00 H new ATOM 280 N TYR A 20 -0.574 1.767 -3.829 1.00 0.00 N ATOM 281 CA TYR A 20 -0.686 1.490 -2.406 1.00 0.00 C ATOM 282 C TYR A 20 -0.547 -0.009 -2.156 1.00 0.00 C ATOM 283 O TYR A 20 0.168 -0.434 -1.251 1.00 0.00 O ATOM 284 CB TYR A 20 -2.023 1.999 -1.860 1.00 0.00 C ATOM 285 CG TYR A 20 -2.492 1.269 -0.621 1.00 0.00 C ATOM 286 CD1 TYR A 20 -2.105 1.685 0.645 1.00 0.00 C ATOM 287 CD2 TYR A 20 -3.320 0.159 -0.722 1.00 0.00 C ATOM 288 CE1 TYR A 20 -2.530 1.015 1.776 1.00 0.00 C ATOM 289 CE2 TYR A 20 -3.749 -0.513 0.402 1.00 0.00 C ATOM 290 CZ TYR A 20 -3.353 -0.083 1.650 1.00 0.00 C ATOM 291 OH TYR A 20 -3.779 -0.752 2.773 1.00 0.00 O ATOM 0 H TYR A 20 -1.420 2.139 -4.261 1.00 0.00 H new ATOM 0 HA TYR A 20 0.116 2.013 -1.885 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.932 3.061 -1.632 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.782 1.904 -2.636 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.461 2.546 0.748 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.633 -0.183 -1.697 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.219 1.350 2.754 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.394 -1.374 0.305 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.353 -1.501 2.509 1.00 0.00 H new ATOM 301 N ALA A 21 -1.234 -0.803 -2.971 1.00 0.00 N ATOM 302 CA ALA A 21 -1.185 -2.254 -2.845 1.00 0.00 C ATOM 303 C ALA A 21 0.250 -2.754 -2.962 1.00 0.00 C ATOM 304 O ALA A 21 0.625 -3.749 -2.342 1.00 0.00 O ATOM 305 CB ALA A 21 -2.066 -2.905 -3.901 1.00 0.00 C ATOM 0 H ALA A 21 -1.831 -0.465 -3.726 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.563 -2.529 -1.860 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.020 -3.989 -3.795 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.096 -2.571 -3.772 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.714 -2.622 -4.893 1.00 0.00 H new ATOM 311 N HIS A 22 1.053 -2.045 -3.750 1.00 0.00 N ATOM 312 CA HIS A 22 2.452 -2.404 -3.936 1.00 0.00 C ATOM 313 C HIS A 22 3.227 -2.144 -2.648 1.00 0.00 C ATOM 314 O HIS A 22 3.829 -3.055 -2.076 1.00 0.00 O ATOM 315 CB HIS A 22 3.052 -1.605 -5.098 1.00 0.00 C ATOM 316 CG HIS A 22 4.548 -1.648 -5.160 1.00 0.00 C ATOM 317 ND1 HIS A 22 5.246 -2.604 -5.868 1.00 0.00 N ATOM 318 CD2 HIS A 22 5.479 -0.844 -4.598 1.00 0.00 C ATOM 319 CE1 HIS A 22 6.542 -2.385 -5.738 1.00 0.00 C ATOM 320 NE2 HIS A 22 6.710 -1.322 -4.972 1.00 0.00 N ATOM 0 H HIS A 22 0.757 -1.219 -4.269 1.00 0.00 H new ATOM 0 HA HIS A 22 2.521 -3.465 -4.178 1.00 0.00 H new ATOM 0 HB2 HIS A 22 2.649 -1.988 -6.035 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.732 -0.566 -5.015 1.00 0.00 H new ATOM 0 HD2 HIS A 22 5.289 0.015 -3.971 1.00 0.00 H new ATOM 0 HE1 HIS A 22 7.330 -2.975 -6.182 1.00 0.00 H new ATOM 0 HE2 HIS A 22 7.608 -0.922 -4.702 1.00 0.00 H new ATOM 329 N GLN A 23 3.191 -0.897 -2.186 1.00 0.00 N ATOM 330 CA GLN A 23 3.874 -0.524 -0.954 1.00 0.00 C ATOM 331 C GLN A 23 3.345 -1.356 0.209 1.00 0.00 C ATOM 332 O GLN A 23 4.073 -1.665 1.151 1.00 0.00 O ATOM 333 CB GLN A 23 3.680 0.966 -0.667 1.00 0.00 C ATOM 334 CG GLN A 23 4.760 1.848 -1.272 1.00 0.00 C ATOM 335 CD GLN A 23 4.385 2.369 -2.646 1.00 0.00 C ATOM 336 OE1 GLN A 23 3.254 2.800 -2.871 1.00 0.00 O ATOM 337 NE2 GLN A 23 5.335 2.332 -3.573 1.00 0.00 N ATOM 0 H GLN A 23 2.698 -0.131 -2.645 1.00 0.00 H new ATOM 0 HA GLN A 23 4.940 -0.719 -1.073 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.709 1.278 -1.052 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.659 1.120 0.412 1.00 0.00 H new ATOM 0 HG2 GLN A 23 4.950 2.691 -0.607 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.689 1.282 -1.343 1.00 0.00 H new ATOM 0 HE21 GLN A 23 6.259 1.966 -3.342 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.141 2.669 -4.516 1.00 0.00 H new ATOM 346 N LEU A 24 2.069 -1.724 0.122 1.00 0.00 N ATOM 347 CA LEU A 24 1.430 -2.533 1.151 1.00 0.00 C ATOM 348 C LEU A 24 2.065 -3.917 1.204 1.00 0.00 C ATOM 349 O LEU A 24 2.474 -4.385 2.267 1.00 0.00 O ATOM 350 CB LEU A 24 -0.070 -2.653 0.870 1.00 0.00 C ATOM 351 CG LEU A 24 -0.927 -3.052 2.072 1.00 0.00 C ATOM 352 CD1 LEU A 24 -0.991 -1.917 3.083 1.00 0.00 C ATOM 353 CD2 LEU A 24 -2.325 -3.446 1.620 1.00 0.00 C ATOM 0 H LEU A 24 1.457 -1.473 -0.654 1.00 0.00 H new ATOM 0 HA LEU A 24 1.570 -2.046 2.116 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.430 -1.697 0.489 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.218 -3.388 0.079 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.465 -3.914 2.554 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.605 -2.219 3.931 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.015 -1.681 3.429 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.429 -1.036 2.614 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.922 -3.727 2.487 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.795 -2.603 1.114 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.261 -4.291 0.934 1.00 0.00 H new ATOM 365 N ARG A 25 2.158 -4.562 0.044 1.00 0.00 N ATOM 366 CA ARG A 25 2.758 -5.887 -0.045 1.00 0.00 C ATOM 367 C ARG A 25 4.175 -5.859 0.513 1.00 0.00 C ATOM 368 O ARG A 25 4.600 -6.781 1.209 1.00 0.00 O ATOM 369 CB ARG A 25 2.774 -6.370 -1.497 1.00 0.00 C ATOM 370 CG ARG A 25 1.402 -6.758 -2.026 1.00 0.00 C ATOM 371 CD ARG A 25 1.444 -8.081 -2.774 1.00 0.00 C ATOM 372 NE ARG A 25 0.127 -8.472 -3.272 1.00 0.00 N ATOM 373 CZ ARG A 25 -0.439 -7.953 -4.359 1.00 0.00 C ATOM 374 NH1 ARG A 25 0.193 -7.024 -5.066 1.00 0.00 N ATOM 375 NH2 ARG A 25 -1.640 -8.365 -4.741 1.00 0.00 N ATOM 0 H ARG A 25 1.826 -4.188 -0.845 1.00 0.00 H new ATOM 0 HA ARG A 25 2.159 -6.580 0.546 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.188 -5.584 -2.128 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.441 -7.228 -1.578 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.699 -6.831 -1.196 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.033 -5.976 -2.689 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.139 -8.002 -3.610 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.827 -8.859 -2.113 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.389 -9.185 -2.756 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.117 -6.704 -4.777 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.246 -6.630 -5.898 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.130 -9.079 -4.202 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.074 -7.968 -5.574 1.00 0.00 H new ATOM 389 N ARG A 26 4.897 -4.784 0.210 1.00 0.00 N ATOM 390 CA ARG A 26 6.262 -4.621 0.691 1.00 0.00 C ATOM 391 C ARG A 26 6.265 -4.290 2.179 1.00 0.00 C ATOM 392 O ARG A 26 7.194 -4.645 2.904 1.00 0.00 O ATOM 393 CB ARG A 26 6.975 -3.518 -0.094 1.00 0.00 C ATOM 394 CG ARG A 26 8.455 -3.398 0.233 1.00 0.00 C ATOM 395 CD ARG A 26 8.718 -2.272 1.218 1.00 0.00 C ATOM 396 NE ARG A 26 9.111 -1.036 0.545 1.00 0.00 N ATOM 397 CZ ARG A 26 9.121 0.158 1.131 1.00 0.00 C ATOM 398 NH1 ARG A 26 8.758 0.284 2.402 1.00 0.00 N ATOM 399 NH2 ARG A 26 9.493 1.229 0.445 1.00 0.00 N ATOM 0 H ARG A 26 4.558 -4.014 -0.366 1.00 0.00 H new ATOM 0 HA ARG A 26 6.795 -5.560 0.540 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.862 -3.711 -1.161 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.488 -2.565 0.111 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.814 -4.339 0.650 1.00 0.00 H new ATOM 0 HG3 ARG A 26 9.018 -3.220 -0.683 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.821 -2.092 1.811 1.00 0.00 H new ATOM 0 HD3 ARG A 26 9.504 -2.573 1.911 1.00 0.00 H new ATOM 0 HE ARG A 26 9.395 -1.092 -0.433 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.470 -0.537 2.934 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.768 1.202 2.847 1.00 0.00 H new ATOM 0 HH21 ARG A 26 9.771 1.138 -0.532 1.00 0.00 H new ATOM 0 HH22 ARG A 26 9.501 2.145 0.894 1.00 0.00 H new ATOM 413 N TYR A 27 5.213 -3.610 2.629 1.00 0.00 N ATOM 414 CA TYR A 27 5.086 -3.234 4.032 1.00 0.00 C ATOM 415 C TYR A 27 5.065 -4.472 4.918 1.00 0.00 C ATOM 416 O TYR A 27 5.799 -4.557 5.903 1.00 0.00 O ATOM 417 CB TYR A 27 3.809 -2.418 4.251 1.00 0.00 C ATOM 418 CG TYR A 27 3.576 -2.018 5.693 1.00 0.00 C ATOM 419 CD1 TYR A 27 3.206 -2.960 6.645 1.00 0.00 C ATOM 420 CD2 TYR A 27 3.723 -0.698 6.099 1.00 0.00 C ATOM 421 CE1 TYR A 27 2.990 -2.599 7.960 1.00 0.00 C ATOM 422 CE2 TYR A 27 3.509 -0.329 7.414 1.00 0.00 C ATOM 423 CZ TYR A 27 3.143 -1.283 8.340 1.00 0.00 C ATOM 424 OH TYR A 27 2.929 -0.919 9.649 1.00 0.00 O ATOM 0 H TYR A 27 4.436 -3.309 2.041 1.00 0.00 H new ATOM 0 HA TYR A 27 5.948 -2.624 4.301 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.855 -1.518 3.638 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.955 -2.998 3.903 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.085 -3.992 6.351 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.009 0.052 5.376 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.703 -3.344 8.687 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.628 0.701 7.715 1.00 0.00 H new ATOM 0 HH TYR A 27 3.080 0.044 9.750 1.00 0.00 H new ATOM 434 N ILE A 28 4.217 -5.431 4.562 1.00 0.00 N ATOM 435 CA ILE A 28 4.107 -6.666 5.333 1.00 0.00 C ATOM 436 C ILE A 28 5.294 -7.581 5.056 1.00 0.00 C ATOM 437 O ILE A 28 5.762 -8.293 5.945 1.00 0.00 O ATOM 438 CB ILE A 28 2.794 -7.446 5.054 1.00 0.00 C ATOM 439 CG1 ILE A 28 1.799 -6.617 4.234 1.00 0.00 C ATOM 440 CG2 ILE A 28 2.155 -7.867 6.366 1.00 0.00 C ATOM 441 CD1 ILE A 28 1.390 -5.326 4.908 1.00 0.00 C ATOM 0 H ILE A 28 3.600 -5.379 3.751 1.00 0.00 H new ATOM 0 HA ILE A 28 4.097 -6.364 6.380 1.00 0.00 H new ATOM 0 HB ILE A 28 3.052 -8.328 4.468 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.242 -6.387 3.265 1.00 0.00 H new ATOM 0 HG13 ILE A 28 0.909 -7.216 4.044 1.00 0.00 H new ATOM 0 HG21 ILE A 28 1.234 -8.414 6.163 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.844 -8.508 6.917 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.928 -6.982 6.961 1.00 0.00 H new ATOM 0 HD11 ILE A 28 0.685 -4.791 4.272 1.00 0.00 H new ATOM 0 HD12 ILE A 28 0.918 -5.549 5.865 1.00 0.00 H new ATOM 0 HD13 ILE A 28 2.272 -4.707 5.074 1.00 0.00 H new ATOM 453 N ASN A 29 5.784 -7.549 3.821 1.00 0.00 N ATOM 454 CA ASN A 29 6.924 -8.371 3.433 1.00 0.00 C ATOM 455 C ASN A 29 8.187 -7.908 4.154 1.00 0.00 C ATOM 456 O ASN A 29 9.080 -8.705 4.439 1.00 0.00 O ATOM 457 CB ASN A 29 7.134 -8.309 1.919 1.00 0.00 C ATOM 458 CG ASN A 29 8.005 -9.442 1.410 1.00 0.00 C ATOM 459 OD1 ASN A 29 7.505 -10.487 0.995 1.00 0.00 O ATOM 460 ND2 ASN A 29 9.317 -9.238 1.439 1.00 0.00 N ATOM 0 H ASN A 29 5.410 -6.964 3.073 1.00 0.00 H new ATOM 0 HA ASN A 29 6.716 -9.402 3.718 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.166 -8.345 1.419 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.593 -7.356 1.657 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.953 -9.964 1.109 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.688 -8.356 1.792 1.00 0.00 H new ATOM 467 N MET A 30 8.249 -6.613 4.448 1.00 0.00 N ATOM 468 CA MET A 30 9.396 -6.037 5.140 1.00 0.00 C ATOM 469 C MET A 30 9.255 -6.205 6.649 1.00 0.00 C ATOM 470 O MET A 30 10.234 -6.456 7.351 1.00 0.00 O ATOM 471 CB MET A 30 9.534 -4.554 4.790 1.00 0.00 C ATOM 472 CG MET A 30 10.940 -4.009 4.982 1.00 0.00 C ATOM 473 SD MET A 30 11.392 -3.849 6.720 1.00 0.00 S ATOM 474 CE MET A 30 10.587 -2.305 7.139 1.00 0.00 C ATOM 0 H MET A 30 7.517 -5.942 4.217 1.00 0.00 H new ATOM 0 HA MET A 30 10.293 -6.565 4.815 1.00 0.00 H new ATOM 0 HB2 MET A 30 9.235 -4.405 3.752 1.00 0.00 H new ATOM 0 HB3 MET A 30 8.843 -3.979 5.406 1.00 0.00 H new ATOM 0 HG2 MET A 30 11.652 -4.668 4.485 1.00 0.00 H new ATOM 0 HG3 MET A 30 11.017 -3.035 4.500 1.00 0.00 H new ATOM 0 HE1 MET A 30 10.804 -2.051 8.177 1.00 0.00 H new ATOM 0 HE2 MET A 30 10.956 -1.513 6.487 1.00 0.00 H new ATOM 0 HE3 MET A 30 9.510 -2.409 7.009 1.00 0.00 H new ATOM 484 N LEU A 31 8.028 -6.064 7.141 1.00 0.00 N ATOM 485 CA LEU A 31 7.753 -6.199 8.566 1.00 0.00 C ATOM 486 C LEU A 31 7.390 -7.639 8.916 1.00 0.00 C ATOM 487 O LEU A 31 6.675 -7.840 9.920 1.00 0.00 O ATOM 488 CB LEU A 31 6.619 -5.260 8.980 1.00 0.00 C ATOM 489 CG LEU A 31 6.986 -3.776 9.006 1.00 0.00 C ATOM 490 CD1 LEU A 31 5.733 -2.918 9.093 1.00 0.00 C ATOM 491 CD2 LEU A 31 7.919 -3.480 10.171 1.00 0.00 C ATOM 492 OXT LEU A 31 7.823 -8.552 8.182 1.00 0.00 O ATOM 0 H LEU A 31 7.207 -5.856 6.572 1.00 0.00 H new ATOM 0 HA LEU A 31 8.657 -5.928 9.112 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.783 -5.400 8.295 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.271 -5.550 9.971 1.00 0.00 H new ATOM 0 HG LEU A 31 7.505 -3.532 8.079 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.014 -1.865 9.110 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.099 -3.110 8.227 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.187 -3.163 10.004 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.171 -2.419 10.175 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.425 -3.740 11.108 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.830 -4.069 10.066 1.00 0.00 H new