USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 231 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.588 K(o=-0.59,f=-3.8!) USER MOD Single : A 11 GLN : amide:sc= -0.31 K(o=-0.31,f=-2.5!) USER MOD Single : A 12 ASN : amide:sc= -0.987 K(o=-0.99,f=-3.3!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.149 K(o=-0.15,f=-2.2!) USER MOD Single : A 24 GLN : amide:sc= -0.207 K(o=-0.21,f=-6.3!) USER MOD Single : A 28 MET CE :methyl -114:sc= -1.16 (180deg=-3.46!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot -88:sc= 0.976 USER MOD ----------------------------------------------------------------- ATOM 43 N GLU A 4 -4.565 3.500 0.671 1.00 0.00 N ATOM 44 CA GLU A 4 -3.123 3.376 0.482 1.00 0.00 C ATOM 45 C GLU A 4 -2.509 2.482 1.555 1.00 0.00 C ATOM 46 O GLU A 4 -2.229 1.308 1.314 1.00 0.00 O ATOM 47 CB GLU A 4 -2.452 4.755 0.498 1.00 0.00 C ATOM 48 CG GLU A 4 -3.199 5.799 1.316 1.00 0.00 C ATOM 49 CD GLU A 4 -2.266 6.777 2.002 1.00 0.00 C ATOM 50 OE1 GLU A 4 -1.312 7.248 1.347 1.00 0.00 O ATOM 51 OE2 GLU A 4 -2.489 7.073 3.196 1.00 0.00 O ATOM 0 HA GLU A 4 -2.952 2.916 -0.491 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.442 4.652 0.895 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.356 5.113 -0.527 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.879 6.347 0.665 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.811 5.298 2.067 1.00 0.00 H new ATOM 58 N CYS A 5 -2.303 3.044 2.741 1.00 0.00 N ATOM 59 CA CYS A 5 -1.723 2.298 3.851 1.00 0.00 C ATOM 60 C CYS A 5 -2.375 2.693 5.172 1.00 0.00 C ATOM 61 O CYS A 5 -1.819 3.474 5.944 1.00 0.00 O ATOM 62 CB CYS A 5 -0.211 2.532 3.916 1.00 0.00 C ATOM 63 SG CYS A 5 0.774 1.004 4.041 1.00 0.00 S ATOM 0 H CYS A 5 -2.529 4.015 2.958 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.909 1.237 3.682 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.100 3.080 3.026 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.011 3.166 4.774 1.00 0.00 H new ATOM 68 N ILE A 6 -3.561 2.149 5.426 1.00 0.00 N ATOM 69 CA ILE A 6 -4.290 2.443 6.654 1.00 0.00 C ATOM 70 C ILE A 6 -4.284 1.248 7.597 1.00 0.00 C ATOM 71 O ILE A 6 -3.701 1.300 8.680 1.00 0.00 O ATOM 72 CB ILE A 6 -5.746 2.844 6.362 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.803 3.867 5.226 1.00 0.00 C ATOM 74 CG2 ILE A 6 -6.405 3.398 7.616 1.00 0.00 C ATOM 75 CD1 ILE A 6 -5.142 5.185 5.566 1.00 0.00 C ATOM 0 H ILE A 6 -4.037 1.502 4.797 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.779 3.280 7.130 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.294 1.955 6.049 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.322 3.445 4.344 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.845 4.049 4.964 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.435 3.677 7.393 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -6.396 2.638 8.398 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.857 4.276 7.957 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.220 5.862 4.715 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.638 5.629 6.429 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.091 5.015 5.799 1.00 0.00 H new ATOM 87 N SER A 7 -4.939 0.172 7.178 1.00 0.00 N ATOM 88 CA SER A 7 -5.013 -1.041 7.982 1.00 0.00 C ATOM 89 C SER A 7 -4.156 -2.148 7.374 1.00 0.00 C ATOM 90 O SER A 7 -4.638 -3.252 7.118 1.00 0.00 O ATOM 91 CB SER A 7 -6.464 -1.507 8.106 1.00 0.00 C ATOM 92 OG SER A 7 -6.628 -2.375 9.215 1.00 0.00 O ATOM 0 H SER A 7 -5.427 0.115 6.284 1.00 0.00 H new ATOM 0 HA SER A 7 -4.628 -0.815 8.976 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.119 -0.643 8.217 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.764 -2.019 7.192 1.00 0.00 H new ATOM 0 HG SER A 7 -7.565 -2.658 9.273 1.00 0.00 H new ATOM 98 N ASN A 8 -2.882 -1.845 7.150 1.00 0.00 N ATOM 99 CA ASN A 8 -1.953 -2.813 6.575 1.00 0.00 C ATOM 100 C ASN A 8 -2.492 -3.380 5.262 1.00 0.00 C ATOM 101 O ASN A 8 -3.182 -4.400 5.256 1.00 0.00 O ATOM 102 CB ASN A 8 -1.695 -3.948 7.569 1.00 0.00 C ATOM 103 CG ASN A 8 -0.722 -4.974 7.041 1.00 0.00 C ATOM 104 OD1 ASN A 8 -0.217 -4.858 5.925 1.00 0.00 O ATOM 105 ND2 ASN A 8 -0.456 -5.989 7.848 1.00 0.00 N ATOM 0 H ASN A 8 -2.468 -0.936 7.358 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.015 -2.299 6.364 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -1.308 -3.531 8.499 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.639 -4.438 7.808 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.193 -6.719 7.553 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.900 -6.041 8.765 1.00 0.00 H new ATOM 112 N PRO A 9 -2.186 -2.724 4.129 1.00 0.00 N ATOM 113 CA PRO A 9 -2.647 -3.173 2.811 1.00 0.00 C ATOM 114 C PRO A 9 -2.094 -4.545 2.440 1.00 0.00 C ATOM 115 O PRO A 9 -2.797 -5.369 1.854 1.00 0.00 O ATOM 116 CB PRO A 9 -2.111 -2.107 1.849 1.00 0.00 C ATOM 117 CG PRO A 9 -1.004 -1.434 2.586 1.00 0.00 C ATOM 118 CD PRO A 9 -1.371 -1.501 4.042 1.00 0.00 C ATOM 0 HA PRO A 9 -3.731 -3.281 2.782 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.751 -2.557 0.924 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.891 -1.396 1.575 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.053 -1.933 2.401 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.891 -0.400 2.260 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.487 -1.560 4.677 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.931 -0.621 4.357 1.00 0.00 H new ATOM 126 N CYS A 10 -0.833 -4.783 2.783 1.00 0.00 N ATOM 127 CA CYS A 10 -0.190 -6.058 2.480 1.00 0.00 C ATOM 128 C CYS A 10 -0.959 -7.215 3.108 1.00 0.00 C ATOM 129 O CYS A 10 -1.676 -7.036 4.092 1.00 0.00 O ATOM 130 CB CYS A 10 1.258 -6.057 2.973 1.00 0.00 C ATOM 131 SG CYS A 10 2.194 -4.559 2.521 1.00 0.00 S ATOM 0 H CYS A 10 -0.237 -4.113 3.269 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.192 -6.190 1.398 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.262 -6.162 4.058 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.770 -6.929 2.567 1.00 0.00 H new ATOM 136 N GLN A 11 -0.814 -8.402 2.525 1.00 0.00 N ATOM 137 CA GLN A 11 -1.505 -9.585 3.020 1.00 0.00 C ATOM 138 C GLN A 11 -0.521 -10.693 3.385 1.00 0.00 C ATOM 139 O GLN A 11 -0.860 -11.876 3.331 1.00 0.00 O ATOM 140 CB GLN A 11 -2.491 -10.092 1.966 1.00 0.00 C ATOM 141 CG GLN A 11 -3.918 -9.622 2.190 1.00 0.00 C ATOM 142 CD GLN A 11 -4.590 -10.327 3.352 1.00 0.00 C ATOM 143 OE1 GLN A 11 -4.209 -10.143 4.509 1.00 0.00 O ATOM 144 NE2 GLN A 11 -5.595 -11.140 3.049 1.00 0.00 N ATOM 0 H GLN A 11 -0.224 -8.568 1.710 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.048 -9.305 3.923 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.159 -9.762 0.982 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.473 -11.182 1.959 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.918 -8.547 2.373 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.498 -9.791 1.283 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.877 -11.262 2.076 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.085 -11.642 3.789 1.00 0.00 H new ATOM 153 N ASN A 12 0.697 -10.311 3.753 1.00 0.00 N ATOM 154 CA ASN A 12 1.717 -11.290 4.118 1.00 0.00 C ATOM 155 C ASN A 12 2.694 -10.730 5.153 1.00 0.00 C ATOM 156 O ASN A 12 3.780 -11.276 5.347 1.00 0.00 O ATOM 157 CB ASN A 12 2.477 -11.744 2.872 1.00 0.00 C ATOM 158 CG ASN A 12 1.970 -13.060 2.334 1.00 0.00 C ATOM 159 OD1 ASN A 12 1.126 -13.715 2.945 1.00 0.00 O ATOM 160 ND2 ASN A 12 2.489 -13.453 1.182 1.00 0.00 N ATOM 0 H ASN A 12 1.002 -9.339 3.807 1.00 0.00 H new ATOM 0 HA ASN A 12 1.211 -12.145 4.567 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.389 -10.981 2.099 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.537 -11.836 3.110 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.192 -14.334 0.763 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.186 -12.875 0.713 1.00 0.00 H new ATOM 167 N ASP A 13 2.307 -9.642 5.816 1.00 0.00 N ATOM 168 CA ASP A 13 3.156 -9.019 6.828 1.00 0.00 C ATOM 169 C ASP A 13 4.335 -8.313 6.172 1.00 0.00 C ATOM 170 O ASP A 13 5.494 -8.639 6.428 1.00 0.00 O ATOM 171 CB ASP A 13 3.658 -10.065 7.830 1.00 0.00 C ATOM 172 CG ASP A 13 3.740 -9.520 9.242 1.00 0.00 C ATOM 173 OD1 ASP A 13 4.623 -8.676 9.502 1.00 0.00 O ATOM 174 OD2 ASP A 13 2.922 -9.937 10.087 1.00 0.00 O ATOM 0 H ASP A 13 1.412 -9.175 5.671 1.00 0.00 H new ATOM 0 HA ASP A 13 2.561 -8.281 7.366 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.992 -10.928 7.815 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.643 -10.417 7.521 1.00 0.00 H new ATOM 179 N ALA A 14 4.025 -7.347 5.318 1.00 0.00 N ATOM 180 CA ALA A 14 5.046 -6.592 4.610 1.00 0.00 C ATOM 181 C ALA A 14 5.264 -5.225 5.249 1.00 0.00 C ATOM 182 O ALA A 14 4.451 -4.767 6.052 1.00 0.00 O ATOM 183 CB ALA A 14 4.653 -6.445 3.149 1.00 0.00 C ATOM 0 H ALA A 14 3.069 -7.068 5.099 1.00 0.00 H new ATOM 0 HA ALA A 14 5.987 -7.138 4.673 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.420 -5.879 2.621 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.555 -7.432 2.697 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.701 -5.919 3.079 1.00 0.00 H new ATOM 189 N THR A 15 6.366 -4.577 4.885 1.00 0.00 N ATOM 190 CA THR A 15 6.692 -3.261 5.421 1.00 0.00 C ATOM 191 C THR A 15 6.097 -2.159 4.548 1.00 0.00 C ATOM 192 O THR A 15 6.164 -2.222 3.320 1.00 0.00 O ATOM 193 CB THR A 15 8.211 -3.090 5.524 1.00 0.00 C ATOM 194 OG1 THR A 15 8.756 -4.010 6.454 1.00 0.00 O ATOM 195 CG2 THR A 15 8.634 -1.701 5.957 1.00 0.00 C ATOM 0 H THR A 15 7.048 -4.942 4.221 1.00 0.00 H new ATOM 0 HA THR A 15 6.260 -3.182 6.418 1.00 0.00 H new ATOM 0 HB THR A 15 8.588 -3.269 4.517 1.00 0.00 H new ATOM 0 HG1 THR A 15 9.727 -3.887 6.505 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.722 -1.651 6.009 1.00 0.00 H new ATOM 0 HG22 THR A 15 8.271 -0.969 5.236 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.214 -1.482 6.939 1.00 0.00 H new ATOM 202 N CYS A 16 5.516 -1.151 5.190 1.00 0.00 N ATOM 203 CA CYS A 16 4.910 -0.035 4.473 1.00 0.00 C ATOM 204 C CYS A 16 5.810 1.195 4.521 1.00 0.00 C ATOM 205 O CYS A 16 6.416 1.494 5.550 1.00 0.00 O ATOM 206 CB CYS A 16 3.541 0.298 5.067 1.00 0.00 C ATOM 207 SG CYS A 16 2.681 1.671 4.234 1.00 0.00 S ATOM 0 H CYS A 16 5.452 -1.084 6.206 1.00 0.00 H new ATOM 0 HA CYS A 16 4.784 -0.331 3.432 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.912 -0.591 5.022 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.665 0.548 6.121 1.00 0.00 H new ATOM 212 N LEU A 17 5.893 1.906 3.401 1.00 0.00 N ATOM 213 CA LEU A 17 6.718 3.105 3.316 1.00 0.00 C ATOM 214 C LEU A 17 6.018 4.192 2.505 1.00 0.00 C ATOM 215 O LEU A 17 5.427 3.916 1.460 1.00 0.00 O ATOM 216 CB LEU A 17 8.074 2.771 2.687 1.00 0.00 C ATOM 217 CG LEU A 17 9.288 3.322 3.437 1.00 0.00 C ATOM 218 CD1 LEU A 17 9.262 4.843 3.448 1.00 0.00 C ATOM 219 CD2 LEU A 17 9.328 2.778 4.856 1.00 0.00 C ATOM 0 H LEU A 17 5.399 1.672 2.540 1.00 0.00 H new ATOM 0 HA LEU A 17 6.877 3.480 4.327 1.00 0.00 H new ATOM 0 HB2 LEU A 17 8.169 1.687 2.619 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.090 3.157 1.668 1.00 0.00 H new ATOM 0 HG LEU A 17 10.191 2.998 2.919 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.133 5.218 3.986 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.280 5.215 2.423 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.354 5.188 3.943 1.00 0.00 H new ATOM 0 HD21 LEU A 17 10.198 3.180 5.375 1.00 0.00 H new ATOM 0 HD22 LEU A 17 8.421 3.073 5.384 1.00 0.00 H new ATOM 0 HD23 LEU A 17 9.393 1.690 4.827 1.00 0.00 H new ATOM 231 N ASP A 18 6.089 5.425 2.993 1.00 0.00 N ATOM 232 CA ASP A 18 5.462 6.552 2.314 1.00 0.00 C ATOM 233 C ASP A 18 6.485 7.331 1.493 1.00 0.00 C ATOM 234 O ASP A 18 7.553 7.686 1.990 1.00 0.00 O ATOM 235 CB ASP A 18 4.794 7.481 3.332 1.00 0.00 C ATOM 236 CG ASP A 18 3.450 7.993 2.853 1.00 0.00 C ATOM 237 OD1 ASP A 18 2.517 7.175 2.715 1.00 0.00 O ATOM 238 OD2 ASP A 18 3.331 9.214 2.616 1.00 0.00 O ATOM 0 H ASP A 18 6.574 5.669 3.856 1.00 0.00 H new ATOM 0 HA ASP A 18 4.703 6.159 1.637 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.662 6.948 4.274 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.451 8.327 3.534 1.00 0.00 H new ATOM 243 N GLN A 19 6.150 7.590 0.233 1.00 0.00 N ATOM 244 CA GLN A 19 7.040 8.327 -0.657 1.00 0.00 C ATOM 245 C GLN A 19 6.439 9.677 -1.035 1.00 0.00 C ATOM 246 O GLN A 19 6.825 10.713 -0.495 1.00 0.00 O ATOM 247 CB GLN A 19 7.324 7.508 -1.919 1.00 0.00 C ATOM 248 CG GLN A 19 8.318 6.380 -1.701 1.00 0.00 C ATOM 249 CD GLN A 19 8.139 5.246 -2.691 1.00 0.00 C ATOM 250 OE1 GLN A 19 7.123 5.163 -3.380 1.00 0.00 O ATOM 251 NE2 GLN A 19 9.130 4.363 -2.767 1.00 0.00 N ATOM 0 H GLN A 19 5.270 7.301 -0.194 1.00 0.00 H new ATOM 0 HA GLN A 19 7.977 8.505 -0.129 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.388 7.090 -2.289 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.705 8.172 -2.695 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.331 6.773 -1.783 1.00 0.00 H new ATOM 0 HG3 GLN A 19 8.207 5.994 -0.688 1.00 0.00 H new ATOM 0 HE21 GLN A 19 9.955 4.470 -2.177 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.065 3.578 -3.416 1.00 0.00 H new ATOM 260 N ILE A 20 5.492 9.656 -1.966 1.00 0.00 N ATOM 261 CA ILE A 20 4.836 10.874 -2.419 1.00 0.00 C ATOM 262 C ILE A 20 3.364 10.885 -2.025 1.00 0.00 C ATOM 263 O ILE A 20 2.933 11.698 -1.207 1.00 0.00 O ATOM 264 CB ILE A 20 4.949 11.041 -3.946 1.00 0.00 C ATOM 265 CG1 ILE A 20 6.396 10.835 -4.397 1.00 0.00 C ATOM 266 CG2 ILE A 20 4.447 12.413 -4.368 1.00 0.00 C ATOM 267 CD1 ILE A 20 7.351 11.879 -3.861 1.00 0.00 C ATOM 0 H ILE A 20 5.162 8.806 -2.422 1.00 0.00 H new ATOM 0 HA ILE A 20 5.346 11.706 -1.933 1.00 0.00 H new ATOM 0 HB ILE A 20 4.327 10.286 -4.426 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.731 9.849 -4.076 1.00 0.00 H new ATOM 0 HG13 ILE A 20 6.433 10.845 -5.486 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.534 12.515 -5.450 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.403 12.524 -4.075 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.044 13.184 -3.882 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.358 11.670 -4.221 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.041 12.866 -4.204 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.343 11.854 -2.771 1.00 0.00 H new ATOM 279 N GLY A 21 2.598 9.977 -2.616 1.00 0.00 N ATOM 280 CA GLY A 21 1.180 9.895 -2.319 1.00 0.00 C ATOM 281 C GLY A 21 0.599 8.533 -2.645 1.00 0.00 C ATOM 282 O GLY A 21 -0.589 8.413 -2.946 1.00 0.00 O ATOM 0 H GLY A 21 2.933 9.295 -3.296 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.020 10.112 -1.263 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.648 10.659 -2.886 1.00 0.00 H new ATOM 286 N GLU A 22 1.437 7.503 -2.585 1.00 0.00 N ATOM 287 CA GLU A 22 1.000 6.143 -2.876 1.00 0.00 C ATOM 288 C GLU A 22 1.382 5.195 -1.744 1.00 0.00 C ATOM 289 O GLU A 22 2.037 5.593 -0.782 1.00 0.00 O ATOM 290 CB GLU A 22 1.613 5.659 -4.191 1.00 0.00 C ATOM 291 CG GLU A 22 1.376 6.605 -5.357 1.00 0.00 C ATOM 292 CD GLU A 22 1.993 6.104 -6.648 1.00 0.00 C ATOM 293 OE1 GLU A 22 2.987 5.351 -6.579 1.00 0.00 O ATOM 294 OE2 GLU A 22 1.481 6.465 -7.730 1.00 0.00 O ATOM 0 H GLU A 22 2.423 7.585 -2.337 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.086 6.149 -2.970 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.686 5.525 -4.055 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.199 4.681 -4.437 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.304 6.739 -5.499 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.791 7.584 -5.116 1.00 0.00 H new ATOM 301 N PHE A 23 0.967 3.938 -1.867 1.00 0.00 N ATOM 302 CA PHE A 23 1.265 2.933 -0.855 1.00 0.00 C ATOM 303 C PHE A 23 2.351 1.975 -1.338 1.00 0.00 C ATOM 304 O PHE A 23 2.212 1.341 -2.383 1.00 0.00 O ATOM 305 CB PHE A 23 0.002 2.154 -0.494 1.00 0.00 C ATOM 306 CG PHE A 23 -0.527 1.321 -1.623 1.00 0.00 C ATOM 307 CD1 PHE A 23 -1.292 1.896 -2.623 1.00 0.00 C ATOM 308 CD2 PHE A 23 -0.257 -0.035 -1.683 1.00 0.00 C ATOM 309 CE1 PHE A 23 -1.781 1.131 -3.665 1.00 0.00 C ATOM 310 CE2 PHE A 23 -0.742 -0.807 -2.722 1.00 0.00 C ATOM 311 CZ PHE A 23 -1.505 -0.222 -3.714 1.00 0.00 C ATOM 0 H PHE A 23 0.423 3.592 -2.658 1.00 0.00 H new ATOM 0 HA PHE A 23 1.632 3.447 0.033 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.214 1.507 0.357 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.770 2.855 -0.177 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.509 2.953 -2.589 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.339 -0.495 -0.909 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.378 1.590 -4.439 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -0.525 -1.864 -2.758 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.886 -0.822 -4.527 1.00 0.00 H new ATOM 321 N GLN A 24 3.430 1.875 -0.568 1.00 0.00 N ATOM 322 CA GLN A 24 4.537 0.993 -0.917 1.00 0.00 C ATOM 323 C GLN A 24 4.572 -0.225 0.001 1.00 0.00 C ATOM 324 O GLN A 24 4.738 -0.095 1.213 1.00 0.00 O ATOM 325 CB GLN A 24 5.865 1.749 -0.834 1.00 0.00 C ATOM 326 CG GLN A 24 6.853 1.364 -1.922 1.00 0.00 C ATOM 327 CD GLN A 24 7.953 0.452 -1.415 1.00 0.00 C ATOM 328 OE1 GLN A 24 7.818 -0.178 -0.367 1.00 0.00 O ATOM 329 NE2 GLN A 24 9.050 0.378 -2.160 1.00 0.00 N ATOM 0 H GLN A 24 3.561 2.393 0.301 1.00 0.00 H new ATOM 0 HA GLN A 24 4.387 0.649 -1.940 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.669 2.819 -0.895 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.319 1.564 0.140 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.320 0.868 -2.733 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.298 2.267 -2.339 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.118 0.919 -3.022 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.824 -0.219 -1.870 1.00 0.00 H new ATOM 338 N CYS A 25 4.412 -1.406 -0.585 1.00 0.00 N ATOM 339 CA CYS A 25 4.423 -2.648 0.181 1.00 0.00 C ATOM 340 C CYS A 25 5.680 -3.462 -0.115 1.00 0.00 C ATOM 341 O CYS A 25 5.869 -3.944 -1.231 1.00 0.00 O ATOM 342 CB CYS A 25 3.179 -3.479 -0.137 1.00 0.00 C ATOM 343 SG CYS A 25 3.085 -5.057 0.768 1.00 0.00 S ATOM 0 H CYS A 25 4.273 -1.530 -1.588 1.00 0.00 H new ATOM 0 HA CYS A 25 4.420 -2.390 1.240 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.292 -2.888 0.092 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.157 -3.685 -1.207 1.00 0.00 H new ATOM 348 N ILE A 26 6.531 -3.612 0.894 1.00 0.00 N ATOM 349 CA ILE A 26 7.765 -4.373 0.744 1.00 0.00 C ATOM 350 C ILE A 26 7.545 -5.841 1.085 1.00 0.00 C ATOM 351 O ILE A 26 7.509 -6.218 2.257 1.00 0.00 O ATOM 352 CB ILE A 26 8.886 -3.811 1.639 1.00 0.00 C ATOM 353 CG1 ILE A 26 9.001 -2.296 1.460 1.00 0.00 C ATOM 354 CG2 ILE A 26 10.209 -4.490 1.321 1.00 0.00 C ATOM 355 CD1 ILE A 26 10.064 -1.664 2.332 1.00 0.00 C ATOM 0 H ILE A 26 6.389 -3.217 1.824 1.00 0.00 H new ATOM 0 HA ILE A 26 8.068 -4.285 -0.299 1.00 0.00 H new ATOM 0 HB ILE A 26 8.636 -4.016 2.680 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.222 -2.077 0.415 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.038 -1.837 1.685 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.991 -4.082 1.962 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.119 -5.562 1.496 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.467 -4.313 0.277 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.090 -0.589 2.153 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.833 -1.852 3.381 1.00 0.00 H new ATOM 0 HD13 ILE A 26 11.036 -2.095 2.091 1.00 0.00 H new ATOM 367 N CYS A 27 7.391 -6.667 0.055 1.00 0.00 N ATOM 368 CA CYS A 27 7.167 -8.095 0.247 1.00 0.00 C ATOM 369 C CYS A 27 8.480 -8.825 0.507 1.00 0.00 C ATOM 370 O CYS A 27 9.562 -8.282 0.281 1.00 0.00 O ATOM 371 CB CYS A 27 6.473 -8.692 -0.979 1.00 0.00 C ATOM 372 SG CYS A 27 5.458 -10.161 -0.616 1.00 0.00 S ATOM 0 H CYS A 27 7.417 -6.372 -0.921 1.00 0.00 H new ATOM 0 HA CYS A 27 6.525 -8.221 1.119 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.840 -7.929 -1.433 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.229 -8.959 -1.717 1.00 0.00 H new ATOM 377 N MET A 28 8.376 -10.062 0.984 1.00 0.00 N ATOM 378 CA MET A 28 9.551 -10.872 1.277 1.00 0.00 C ATOM 379 C MET A 28 10.386 -11.094 0.017 1.00 0.00 C ATOM 380 O MET A 28 9.956 -10.765 -1.088 1.00 0.00 O ATOM 381 CB MET A 28 9.130 -12.219 1.872 1.00 0.00 C ATOM 382 CG MET A 28 9.522 -12.388 3.330 1.00 0.00 C ATOM 383 SD MET A 28 9.942 -14.092 3.743 1.00 0.00 S ATOM 384 CE MET A 28 11.650 -13.906 4.252 1.00 0.00 C ATOM 0 H MET A 28 7.488 -10.525 1.176 1.00 0.00 H new ATOM 0 HA MET A 28 10.161 -10.337 2.004 1.00 0.00 H new ATOM 0 HB2 MET A 28 8.049 -12.326 1.780 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.580 -13.022 1.288 1.00 0.00 H new ATOM 0 HG2 MET A 28 10.374 -11.744 3.550 1.00 0.00 H new ATOM 0 HG3 MET A 28 8.700 -12.057 3.964 1.00 0.00 H new ATOM 0 HE1 MET A 28 12.299 -14.424 3.546 1.00 0.00 H new ATOM 0 HE2 MET A 28 11.910 -12.848 4.274 1.00 0.00 H new ATOM 0 HE3 MET A 28 11.782 -14.333 5.246 1.00 0.00 H new ATOM 394 N PRO A 29 11.596 -11.660 0.168 1.00 0.00 N ATOM 395 CA PRO A 29 12.490 -11.926 -0.960 1.00 0.00 C ATOM 396 C PRO A 29 12.077 -13.165 -1.748 1.00 0.00 C ATOM 397 O PRO A 29 12.174 -14.287 -1.253 1.00 0.00 O ATOM 398 CB PRO A 29 13.837 -12.147 -0.284 1.00 0.00 C ATOM 399 CG PRO A 29 13.495 -12.719 1.048 1.00 0.00 C ATOM 400 CD PRO A 29 12.189 -12.085 1.453 1.00 0.00 C ATOM 0 HA PRO A 29 12.487 -11.116 -1.689 1.00 0.00 H new ATOM 0 HB2 PRO A 29 14.463 -12.828 -0.860 1.00 0.00 H new ATOM 0 HB3 PRO A 29 14.390 -11.213 -0.185 1.00 0.00 H new ATOM 0 HG2 PRO A 29 13.401 -13.804 0.994 1.00 0.00 H new ATOM 0 HG3 PRO A 29 14.276 -12.503 1.777 1.00 0.00 H new ATOM 0 HD2 PRO A 29 11.546 -12.792 1.977 1.00 0.00 H new ATOM 0 HD3 PRO A 29 12.345 -11.239 2.122 1.00 0.00 H new ATOM 408 N GLY A 30 11.617 -12.952 -2.976 1.00 0.00 N ATOM 409 CA GLY A 30 11.195 -14.060 -3.813 1.00 0.00 C ATOM 410 C GLY A 30 9.695 -14.276 -3.778 1.00 0.00 C ATOM 411 O GLY A 30 9.216 -15.387 -4.001 1.00 0.00 O ATOM 0 H GLY A 30 11.529 -12.032 -3.407 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.508 -13.875 -4.840 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.698 -14.970 -3.486 1.00 0.00 H new ATOM 415 N TYR A 31 8.951 -13.210 -3.500 1.00 0.00 N ATOM 416 CA TYR A 31 7.497 -13.287 -3.437 1.00 0.00 C ATOM 417 C TYR A 31 6.867 -12.706 -4.699 1.00 0.00 C ATOM 418 O TYR A 31 7.569 -12.322 -5.634 1.00 0.00 O ATOM 419 CB TYR A 31 6.981 -12.545 -2.204 1.00 0.00 C ATOM 420 CG TYR A 31 6.864 -13.417 -0.975 1.00 0.00 C ATOM 421 CD1 TYR A 31 7.994 -13.958 -0.373 1.00 0.00 C ATOM 422 CD2 TYR A 31 5.625 -13.699 -0.415 1.00 0.00 C ATOM 423 CE1 TYR A 31 7.891 -14.757 0.750 1.00 0.00 C ATOM 424 CE2 TYR A 31 5.514 -14.497 0.708 1.00 0.00 C ATOM 425 CZ TYR A 31 6.650 -15.023 1.286 1.00 0.00 C ATOM 426 OH TYR A 31 6.543 -15.817 2.405 1.00 0.00 O ATOM 0 H TYR A 31 9.332 -12.282 -3.315 1.00 0.00 H new ATOM 0 HA TYR A 31 7.215 -14.337 -3.364 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.650 -11.712 -1.986 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.004 -12.118 -2.430 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.969 -13.751 -0.790 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.733 -13.288 -0.864 1.00 0.00 H new ATOM 0 HE1 TYR A 31 8.779 -15.171 1.205 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.543 -14.707 1.131 1.00 0.00 H new ATOM 0 HH TYR A 31 5.599 -15.905 2.655 1.00 0.00 H new ATOM 436 N GLU A 32 5.539 -12.644 -4.719 1.00 0.00 N ATOM 437 CA GLU A 32 4.817 -12.109 -5.867 1.00 0.00 C ATOM 438 C GLU A 32 3.551 -11.382 -5.424 1.00 0.00 C ATOM 439 O GLU A 32 3.241 -11.320 -4.234 1.00 0.00 O ATOM 440 CB GLU A 32 4.458 -13.233 -6.840 1.00 0.00 C ATOM 441 CG GLU A 32 5.656 -13.800 -7.584 1.00 0.00 C ATOM 442 CD GLU A 32 6.065 -12.944 -8.767 1.00 0.00 C ATOM 443 OE1 GLU A 32 5.167 -12.447 -9.479 1.00 0.00 O ATOM 444 OE2 GLU A 32 7.283 -12.771 -8.981 1.00 0.00 O ATOM 0 H GLU A 32 4.942 -12.957 -3.954 1.00 0.00 H new ATOM 0 HA GLU A 32 5.467 -11.395 -6.372 1.00 0.00 H new ATOM 0 HB2 GLU A 32 3.969 -14.037 -6.289 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.735 -12.858 -7.565 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.497 -13.889 -6.897 1.00 0.00 H new ATOM 0 HG3 GLU A 32 5.420 -14.806 -7.932 1.00 0.00 H new ATOM 451 N GLY A 33 2.823 -10.831 -6.391 1.00 0.00 N ATOM 452 CA GLY A 33 1.599 -10.115 -6.083 1.00 0.00 C ATOM 453 C GLY A 33 1.826 -8.627 -5.900 1.00 0.00 C ATOM 454 O GLY A 33 2.965 -8.179 -5.766 1.00 0.00 O ATOM 0 H GLY A 33 3.060 -10.868 -7.383 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.878 -10.273 -6.885 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.160 -10.527 -5.174 1.00 0.00 H new ATOM 458 N VAL A 34 0.740 -7.861 -5.893 1.00 0.00 N ATOM 459 CA VAL A 34 0.826 -6.416 -5.725 1.00 0.00 C ATOM 460 C VAL A 34 0.755 -6.031 -4.251 1.00 0.00 C ATOM 461 O VAL A 34 1.487 -5.152 -3.793 1.00 0.00 O ATOM 462 CB VAL A 34 -0.301 -5.692 -6.487 1.00 0.00 C ATOM 463 CG1 VAL A 34 -0.096 -4.186 -6.443 1.00 0.00 C ATOM 464 CG2 VAL A 34 -0.376 -6.185 -7.925 1.00 0.00 C ATOM 0 H VAL A 34 -0.210 -8.217 -6.002 1.00 0.00 H new ATOM 0 HA VAL A 34 1.787 -6.107 -6.135 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.248 -5.920 -5.998 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.902 -3.693 -6.987 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.098 -3.849 -5.407 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.859 -3.935 -6.904 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.177 -5.663 -8.447 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.572 -5.990 -8.427 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.576 -7.256 -7.932 1.00 0.00 H new ATOM 474 N TYR A 35 -0.131 -6.692 -3.514 1.00 0.00 N ATOM 475 CA TYR A 35 -0.297 -6.418 -2.091 1.00 0.00 C ATOM 476 C TYR A 35 0.421 -7.468 -1.247 1.00 0.00 C ATOM 477 O TYR A 35 0.005 -7.768 -0.129 1.00 0.00 O ATOM 478 CB TYR A 35 -1.783 -6.385 -1.727 1.00 0.00 C ATOM 479 CG TYR A 35 -2.438 -5.044 -1.978 1.00 0.00 C ATOM 480 CD1 TYR A 35 -3.010 -4.749 -3.209 1.00 0.00 C ATOM 481 CD2 TYR A 35 -2.481 -4.073 -0.984 1.00 0.00 C ATOM 482 CE1 TYR A 35 -3.608 -3.525 -3.442 1.00 0.00 C ATOM 483 CE2 TYR A 35 -3.079 -2.848 -1.211 1.00 0.00 C ATOM 484 CZ TYR A 35 -3.640 -2.578 -2.441 1.00 0.00 C ATOM 485 OH TYR A 35 -4.235 -1.359 -2.670 1.00 0.00 O ATOM 0 H TYR A 35 -0.745 -7.421 -3.878 1.00 0.00 H new ATOM 0 HA TYR A 35 0.144 -5.444 -1.880 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.306 -7.149 -2.302 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.897 -6.644 -0.674 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -2.987 -5.488 -3.996 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -2.040 -4.279 -0.020 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -4.049 -3.311 -4.405 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -3.107 -2.105 -0.428 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.576 -0.739 -3.046 1.00 0.00 H new ATOM 495 N CYS A 36 1.502 -8.022 -1.791 1.00 0.00 N ATOM 496 CA CYS A 36 2.279 -9.039 -1.088 1.00 0.00 C ATOM 497 C CYS A 36 1.373 -10.138 -0.537 1.00 0.00 C ATOM 498 O CYS A 36 0.951 -10.088 0.618 1.00 0.00 O ATOM 499 CB CYS A 36 3.077 -8.403 0.052 1.00 0.00 C ATOM 500 SG CYS A 36 4.231 -9.545 0.879 1.00 0.00 S ATOM 0 H CYS A 36 1.859 -7.784 -2.716 1.00 0.00 H new ATOM 0 HA CYS A 36 2.969 -9.488 -1.802 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.640 -7.556 -0.341 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.381 -8.008 0.792 1.00 0.00 H new ATOM 505 N GLU A 37 1.078 -11.127 -1.373 1.00 0.00 N ATOM 506 CA GLU A 37 0.221 -12.236 -0.970 1.00 0.00 C ATOM 507 C GLU A 37 0.448 -13.452 -1.864 1.00 0.00 C ATOM 508 O GLU A 37 0.542 -14.580 -1.380 1.00 0.00 O ATOM 509 CB GLU A 37 -1.249 -11.812 -1.021 1.00 0.00 C ATOM 510 CG GLU A 37 -2.222 -12.936 -0.698 1.00 0.00 C ATOM 511 CD GLU A 37 -3.669 -12.489 -0.755 1.00 0.00 C ATOM 512 OE1 GLU A 37 -3.995 -11.641 -1.611 1.00 0.00 O ATOM 513 OE2 GLU A 37 -4.477 -12.988 0.057 1.00 0.00 O ATOM 0 H GLU A 37 1.419 -11.184 -2.333 1.00 0.00 H new ATOM 0 HA GLU A 37 0.477 -12.511 0.053 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.406 -10.994 -0.318 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.472 -11.425 -2.015 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.071 -13.755 -1.401 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.005 -13.325 0.297 1.00 0.00 H new ATOM 520 N ILE A 38 0.536 -13.216 -3.170 1.00 0.00 N ATOM 521 CA ILE A 38 0.752 -14.294 -4.127 1.00 0.00 C ATOM 522 C ILE A 38 2.244 -14.524 -4.356 1.00 0.00 C ATOM 523 O ILE A 38 2.842 -15.422 -3.764 1.00 0.00 O ATOM 524 CB ILE A 38 0.065 -13.995 -5.480 1.00 0.00 C ATOM 525 CG1 ILE A 38 -1.455 -13.970 -5.309 1.00 0.00 C ATOM 526 CG2 ILE A 38 0.462 -15.026 -6.528 1.00 0.00 C ATOM 527 CD1 ILE A 38 -1.945 -12.880 -4.381 1.00 0.00 C ATOM 0 H ILE A 38 0.461 -12.289 -3.588 1.00 0.00 H new ATOM 0 HA ILE A 38 0.309 -15.195 -3.703 1.00 0.00 H new ATOM 0 HB ILE A 38 0.396 -13.015 -5.823 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.920 -13.839 -6.286 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.785 -14.936 -4.926 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.033 -14.795 -7.471 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.542 -15.003 -6.670 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.161 -16.019 -6.194 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.032 -12.925 -4.309 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.510 -13.022 -3.392 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.647 -11.907 -4.773 1.00 0.00 H new