USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 205 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 12 ASN : amide:sc= 0.00125 X(o=0.0012,f=0) USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.0347 K(o=-0.035,f=-1.5) USER MOD Single : A 11 GLN : amide:sc= -0.145 K(o=-0.15,f=-1.5!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= -1.29 USER MOD Single : A 19 GLN : amide:sc= -0.0182 X(o=-0.018,f=-0.45) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 28 MET CE :methyl 176:sc= -0.311 (180deg=-0.389) USER MOD Single : A 35 TYR OH : rot -24:sc= 0.0311 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 8 -3.956 -1.263 6.553 1.00 0.00 N ATOM 99 CA ASN A 8 -3.537 -2.064 5.408 1.00 0.00 C ATOM 100 C ASN A 8 -4.728 -2.390 4.504 1.00 0.00 C ATOM 101 O ASN A 8 -5.687 -3.029 4.937 1.00 0.00 O ATOM 102 CB ASN A 8 -2.872 -3.358 5.882 1.00 0.00 C ATOM 103 CG ASN A 8 -1.556 -3.622 5.176 1.00 0.00 C ATOM 104 OD1 ASN A 8 -0.483 -3.433 5.747 1.00 0.00 O ATOM 105 ND2 ASN A 8 -1.634 -4.061 3.925 1.00 0.00 N ATOM 0 HA ASN A 8 -2.817 -1.482 4.833 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.700 -3.303 6.957 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.548 -4.195 5.710 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.782 -4.255 3.399 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.546 -4.204 3.491 1.00 0.00 H new ATOM 112 N PRO A 9 -4.684 -1.959 3.229 1.00 0.00 N ATOM 113 CA PRO A 9 -5.768 -2.218 2.274 1.00 0.00 C ATOM 114 C PRO A 9 -5.929 -3.703 1.975 1.00 0.00 C ATOM 115 O PRO A 9 -7.047 -4.218 1.914 1.00 0.00 O ATOM 116 CB PRO A 9 -5.331 -1.462 1.015 1.00 0.00 C ATOM 117 CG PRO A 9 -3.854 -1.322 1.146 1.00 0.00 C ATOM 118 CD PRO A 9 -3.583 -1.194 2.617 1.00 0.00 C ATOM 0 HA PRO A 9 -6.735 -1.897 2.661 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.597 -2.011 0.112 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.816 -0.488 0.951 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.341 -2.188 0.728 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.495 -0.447 0.605 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.610 -1.605 2.885 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.589 -0.153 2.939 1.00 0.00 H new ATOM 126 N CYS A 10 -4.806 -4.388 1.787 1.00 0.00 N ATOM 127 CA CYS A 10 -4.819 -5.814 1.495 1.00 0.00 C ATOM 128 C CYS A 10 -5.505 -6.596 2.610 1.00 0.00 C ATOM 129 O CYS A 10 -5.307 -6.312 3.791 1.00 0.00 O ATOM 130 CB CYS A 10 -3.387 -6.322 1.305 1.00 0.00 C ATOM 131 SG CYS A 10 -2.603 -5.776 -0.248 1.00 0.00 S ATOM 0 H CYS A 10 -3.874 -3.976 1.832 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.382 -5.968 0.575 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.779 -5.985 2.144 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.393 -7.412 1.333 1.00 0.00 H new ATOM 136 N GLN A 11 -6.306 -7.588 2.228 1.00 0.00 N ATOM 137 CA GLN A 11 -7.011 -8.415 3.202 1.00 0.00 C ATOM 138 C GLN A 11 -6.196 -9.654 3.537 1.00 0.00 C ATOM 139 O GLN A 11 -6.718 -10.766 3.606 1.00 0.00 O ATOM 140 CB GLN A 11 -8.391 -8.813 2.673 1.00 0.00 C ATOM 141 CG GLN A 11 -9.173 -7.654 2.078 1.00 0.00 C ATOM 142 CD GLN A 11 -10.671 -7.885 2.107 1.00 0.00 C ATOM 143 OE1 GLN A 11 -11.192 -8.537 3.011 1.00 0.00 O ATOM 144 NE2 GLN A 11 -11.370 -7.351 1.113 1.00 0.00 N ATOM 0 H GLN A 11 -6.482 -7.837 1.255 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.146 -7.831 4.113 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.271 -9.586 1.914 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -8.970 -9.251 3.486 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.939 -6.742 2.628 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -8.853 -7.496 1.048 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -10.895 -6.818 0.385 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -12.382 -7.474 1.078 1.00 0.00 H new ATOM 153 N ASN A 12 -4.907 -9.437 3.744 1.00 0.00 N ATOM 154 CA ASN A 12 -3.981 -10.506 4.076 1.00 0.00 C ATOM 155 C ASN A 12 -2.841 -9.957 4.931 1.00 0.00 C ATOM 156 O ASN A 12 -2.963 -8.880 5.514 1.00 0.00 O ATOM 157 CB ASN A 12 -3.443 -11.138 2.789 1.00 0.00 C ATOM 158 CG ASN A 12 -4.299 -12.294 2.311 1.00 0.00 C ATOM 159 OD1 ASN A 12 -4.150 -13.425 2.774 1.00 0.00 O ATOM 160 ND2 ASN A 12 -5.202 -12.016 1.377 1.00 0.00 N ATOM 0 H ASN A 12 -4.474 -8.515 3.686 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.499 -11.275 4.649 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.393 -10.379 2.008 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.425 -11.489 2.958 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.806 -12.754 1.016 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.291 -11.064 1.021 1.00 0.00 H new ATOM 167 N ASP A 13 -1.730 -10.683 4.998 1.00 0.00 N ATOM 168 CA ASP A 13 -0.581 -10.239 5.777 1.00 0.00 C ATOM 169 C ASP A 13 0.360 -9.395 4.917 1.00 0.00 C ATOM 170 O ASP A 13 1.580 -9.485 5.045 1.00 0.00 O ATOM 171 CB ASP A 13 0.170 -11.444 6.348 1.00 0.00 C ATOM 172 CG ASP A 13 0.407 -11.323 7.840 1.00 0.00 C ATOM 173 OD1 ASP A 13 1.064 -10.345 8.258 1.00 0.00 O ATOM 174 OD2 ASP A 13 -0.061 -12.203 8.592 1.00 0.00 O ATOM 0 H ASP A 13 -1.601 -11.577 4.525 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.943 -9.624 6.601 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.398 -12.352 6.146 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.128 -11.547 5.838 1.00 0.00 H new ATOM 179 N ALA A 14 -0.219 -8.576 4.038 1.00 0.00 N ATOM 180 CA ALA A 14 0.557 -7.724 3.157 1.00 0.00 C ATOM 181 C ALA A 14 1.085 -6.497 3.894 1.00 0.00 C ATOM 182 O ALA A 14 0.887 -6.349 5.100 1.00 0.00 O ATOM 183 CB ALA A 14 -0.303 -7.308 1.978 1.00 0.00 C ATOM 0 H ALA A 14 -1.229 -8.490 3.922 1.00 0.00 H new ATOM 0 HA ALA A 14 1.420 -8.285 2.799 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.276 -6.667 1.313 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.629 -8.195 1.434 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.175 -6.763 2.338 1.00 0.00 H new ATOM 189 N THR A 15 1.754 -5.620 3.156 1.00 0.00 N ATOM 190 CA THR A 15 2.311 -4.399 3.728 1.00 0.00 C ATOM 191 C THR A 15 1.721 -3.170 3.046 1.00 0.00 C ATOM 192 O THR A 15 1.508 -3.163 1.834 1.00 0.00 O ATOM 193 CB THR A 15 3.836 -4.403 3.591 1.00 0.00 C ATOM 194 OG1 THR A 15 4.401 -5.480 4.311 1.00 0.00 O ATOM 195 CG2 THR A 15 4.493 -3.133 4.089 1.00 0.00 C ATOM 0 H THR A 15 1.925 -5.732 2.157 1.00 0.00 H new ATOM 0 HA THR A 15 2.052 -4.361 4.786 1.00 0.00 H new ATOM 0 HB THR A 15 4.023 -4.495 2.521 1.00 0.00 H new ATOM 0 HG1 THR A 15 5.376 -5.466 4.209 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.573 -3.208 3.961 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.118 -2.282 3.520 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.262 -2.994 5.145 1.00 0.00 H new ATOM 202 N CYS A 16 1.455 -2.130 3.832 1.00 0.00 N ATOM 203 CA CYS A 16 0.887 -0.898 3.300 1.00 0.00 C ATOM 204 C CYS A 16 1.982 0.072 2.871 1.00 0.00 C ATOM 205 O CYS A 16 2.987 0.237 3.564 1.00 0.00 O ATOM 206 CB CYS A 16 -0.015 -0.237 4.343 1.00 0.00 C ATOM 207 SG CYS A 16 -1.255 0.899 3.639 1.00 0.00 S ATOM 0 H CYS A 16 1.624 -2.117 4.838 1.00 0.00 H new ATOM 0 HA CYS A 16 0.293 -1.154 2.422 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.529 -1.014 4.908 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.607 0.313 5.050 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.972 1.407 4.597 1.00 0.00 H new ATOM 212 N LEU A 17 1.779 0.712 1.724 1.00 0.00 N ATOM 213 CA LEU A 17 2.746 1.670 1.198 1.00 0.00 C ATOM 214 C LEU A 17 2.060 2.691 0.295 1.00 0.00 C ATOM 215 O LEU A 17 2.246 2.686 -0.922 1.00 0.00 O ATOM 216 CB LEU A 17 3.850 0.940 0.428 1.00 0.00 C ATOM 217 CG LEU A 17 5.256 1.514 0.608 1.00 0.00 C ATOM 218 CD1 LEU A 17 6.290 0.399 0.630 1.00 0.00 C ATOM 219 CD2 LEU A 17 5.567 2.513 -0.496 1.00 0.00 C ATOM 0 H LEU A 17 0.953 0.585 1.140 1.00 0.00 H new ATOM 0 HA LEU A 17 3.194 2.201 2.038 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.858 -0.105 0.739 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.602 0.955 -0.633 1.00 0.00 H new ATOM 0 HG LEU A 17 5.296 2.035 1.564 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.284 0.827 0.759 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.077 -0.279 1.457 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.251 -0.152 -0.310 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.571 2.912 -0.353 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.509 2.015 -1.464 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.844 3.328 -0.463 1.00 0.00 H new ATOM 231 N ASP A 18 1.259 3.563 0.902 1.00 0.00 N ATOM 232 CA ASP A 18 0.539 4.587 0.154 1.00 0.00 C ATOM 233 C ASP A 18 1.338 5.885 0.092 1.00 0.00 C ATOM 234 O ASP A 18 2.177 6.152 0.952 1.00 0.00 O ATOM 235 CB ASP A 18 -0.831 4.840 0.792 1.00 0.00 C ATOM 236 CG ASP A 18 -0.725 5.456 2.174 1.00 0.00 C ATOM 237 OD1 ASP A 18 0.357 5.349 2.790 1.00 0.00 O ATOM 238 OD2 ASP A 18 -1.723 6.044 2.641 1.00 0.00 O ATOM 0 H ASP A 18 1.093 3.580 1.908 1.00 0.00 H new ATOM 0 HA ASP A 18 0.397 4.227 -0.865 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.412 5.500 0.147 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.376 3.899 0.859 1.00 0.00 H new ATOM 243 N GLN A 19 1.072 6.689 -0.934 1.00 0.00 N ATOM 244 CA GLN A 19 1.768 7.959 -1.109 1.00 0.00 C ATOM 245 C GLN A 19 0.791 9.075 -1.467 1.00 0.00 C ATOM 246 O GLN A 19 -0.417 8.854 -1.550 1.00 0.00 O ATOM 247 CB GLN A 19 2.837 7.832 -2.197 1.00 0.00 C ATOM 248 CG GLN A 19 3.943 6.848 -1.850 1.00 0.00 C ATOM 249 CD GLN A 19 4.653 6.314 -3.078 1.00 0.00 C ATOM 250 OE1 GLN A 19 4.615 6.923 -4.147 1.00 0.00 O ATOM 251 NE2 GLN A 19 5.306 5.165 -2.932 1.00 0.00 N ATOM 0 H GLN A 19 0.381 6.484 -1.655 1.00 0.00 H new ATOM 0 HA GLN A 19 2.248 8.213 -0.164 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.362 7.519 -3.127 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.278 8.812 -2.378 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.668 7.337 -1.199 1.00 0.00 H new ATOM 0 HG3 GLN A 19 3.520 6.015 -1.288 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.312 4.693 -2.028 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.801 4.756 -3.724 1.00 0.00 H new ATOM 260 N ILE A 20 1.323 10.277 -1.673 1.00 0.00 N ATOM 261 CA ILE A 20 0.499 11.431 -2.018 1.00 0.00 C ATOM 262 C ILE A 20 -0.313 11.181 -3.286 1.00 0.00 C ATOM 263 O ILE A 20 0.122 11.505 -4.391 1.00 0.00 O ATOM 264 CB ILE A 20 1.341 12.718 -2.201 1.00 0.00 C ATOM 265 CG1 ILE A 20 2.746 12.405 -2.735 1.00 0.00 C ATOM 266 CG2 ILE A 20 1.433 13.478 -0.888 1.00 0.00 C ATOM 267 CD1 ILE A 20 2.755 11.532 -3.972 1.00 0.00 C ATOM 0 H ILE A 20 2.321 10.477 -1.607 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.180 11.577 -1.178 1.00 0.00 H new ATOM 0 HB ILE A 20 0.838 13.341 -2.940 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.255 13.342 -2.961 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.320 11.912 -1.951 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.028 14.380 -1.031 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.432 13.752 -0.555 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.906 12.847 -0.135 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.784 11.357 -4.286 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.277 10.578 -3.748 1.00 0.00 H new ATOM 0 HD13 ILE A 20 2.211 12.031 -4.774 1.00 0.00 H new ATOM 279 N GLY A 21 -1.502 10.610 -3.118 1.00 0.00 N ATOM 280 CA GLY A 21 -2.359 10.333 -4.257 1.00 0.00 C ATOM 281 C GLY A 21 -2.612 8.851 -4.448 1.00 0.00 C ATOM 282 O GLY A 21 -3.536 8.291 -3.857 1.00 0.00 O ATOM 0 H GLY A 21 -1.887 10.334 -2.215 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.311 10.846 -4.124 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.901 10.739 -5.159 1.00 0.00 H new ATOM 286 N GLU A 22 -1.791 8.215 -5.276 1.00 0.00 N ATOM 287 CA GLU A 22 -1.931 6.789 -5.545 1.00 0.00 C ATOM 288 C GLU A 22 -1.111 5.969 -4.555 1.00 0.00 C ATOM 289 O GLU A 22 0.025 6.318 -4.234 1.00 0.00 O ATOM 290 CB GLU A 22 -1.491 6.472 -6.976 1.00 0.00 C ATOM 291 CG GLU A 22 -2.497 6.905 -8.031 1.00 0.00 C ATOM 292 CD GLU A 22 -1.832 7.434 -9.286 1.00 0.00 C ATOM 293 OE1 GLU A 22 -0.720 7.993 -9.179 1.00 0.00 O ATOM 294 OE2 GLU A 22 -2.425 7.291 -10.377 1.00 0.00 O ATOM 0 H GLU A 22 -1.022 8.664 -5.772 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.982 6.523 -5.429 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.538 6.963 -7.172 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.321 5.399 -7.066 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.133 6.059 -8.290 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.146 7.676 -7.615 1.00 0.00 H new ATOM 301 N PHE A 23 -1.695 4.877 -4.072 1.00 0.00 N ATOM 302 CA PHE A 23 -1.017 4.010 -3.115 1.00 0.00 C ATOM 303 C PHE A 23 -0.728 2.643 -3.727 1.00 0.00 C ATOM 304 O PHE A 23 -1.259 2.301 -4.783 1.00 0.00 O ATOM 305 CB PHE A 23 -1.865 3.852 -1.851 1.00 0.00 C ATOM 306 CG PHE A 23 -3.153 3.115 -2.074 1.00 0.00 C ATOM 307 CD1 PHE A 23 -4.221 3.734 -2.701 1.00 0.00 C ATOM 308 CD2 PHE A 23 -3.295 1.802 -1.654 1.00 0.00 C ATOM 309 CE1 PHE A 23 -5.408 3.059 -2.906 1.00 0.00 C ATOM 310 CE2 PHE A 23 -4.479 1.121 -1.854 1.00 0.00 C ATOM 311 CZ PHE A 23 -5.538 1.749 -2.482 1.00 0.00 C ATOM 0 H PHE A 23 -2.634 4.572 -4.327 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.067 4.474 -2.850 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.281 3.324 -1.097 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.088 4.840 -1.448 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -4.125 4.757 -3.034 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.470 1.306 -1.165 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.234 3.553 -3.397 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.578 0.099 -1.520 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.465 1.218 -2.641 1.00 0.00 H new ATOM 321 N GLN A 24 0.116 1.868 -3.056 1.00 0.00 N ATOM 322 CA GLN A 24 0.475 0.539 -3.533 1.00 0.00 C ATOM 323 C GLN A 24 0.679 -0.423 -2.367 1.00 0.00 C ATOM 324 O GLN A 24 1.454 -0.150 -1.451 1.00 0.00 O ATOM 325 CB GLN A 24 1.745 0.607 -4.383 1.00 0.00 C ATOM 326 CG GLN A 24 1.477 0.852 -5.858 1.00 0.00 C ATOM 327 CD GLN A 24 2.631 1.546 -6.554 1.00 0.00 C ATOM 328 OE1 GLN A 24 3.793 1.359 -6.189 1.00 0.00 O ATOM 329 NE2 GLN A 24 2.317 2.352 -7.562 1.00 0.00 N ATOM 0 H GLN A 24 0.564 2.137 -2.180 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.346 0.166 -4.146 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.385 1.402 -4.002 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.296 -0.327 -4.273 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.281 -0.100 -6.351 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.577 1.457 -5.964 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.341 2.477 -7.830 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.052 2.846 -8.068 1.00 0.00 H new ATOM 338 N CYS A 25 -0.019 -1.553 -2.413 1.00 0.00 N ATOM 339 CA CYS A 25 0.086 -2.560 -1.366 1.00 0.00 C ATOM 340 C CYS A 25 1.065 -3.656 -1.771 1.00 0.00 C ATOM 341 O CYS A 25 1.083 -4.091 -2.922 1.00 0.00 O ATOM 342 CB CYS A 25 -1.288 -3.168 -1.074 1.00 0.00 C ATOM 343 SG CYS A 25 -1.312 -4.322 0.337 1.00 0.00 S ATOM 0 H CYS A 25 -0.664 -1.794 -3.166 1.00 0.00 H new ATOM 0 HA CYS A 25 0.459 -2.077 -0.463 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.996 -2.362 -0.881 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.637 -3.693 -1.964 1.00 0.00 H new ATOM 348 N ILE A 26 1.881 -4.099 -0.820 1.00 0.00 N ATOM 349 CA ILE A 26 2.861 -5.144 -1.084 1.00 0.00 C ATOM 350 C ILE A 26 2.265 -6.522 -0.826 1.00 0.00 C ATOM 351 O ILE A 26 2.299 -7.027 0.295 1.00 0.00 O ATOM 352 CB ILE A 26 4.122 -4.974 -0.214 1.00 0.00 C ATOM 353 CG1 ILE A 26 4.548 -3.503 -0.171 1.00 0.00 C ATOM 354 CG2 ILE A 26 5.252 -5.842 -0.745 1.00 0.00 C ATOM 355 CD1 ILE A 26 4.922 -2.943 -1.526 1.00 0.00 C ATOM 0 H ILE A 26 1.882 -3.751 0.139 1.00 0.00 H new ATOM 0 HA ILE A 26 3.143 -5.056 -2.133 1.00 0.00 H new ATOM 0 HB ILE A 26 3.889 -5.294 0.802 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.735 -2.910 0.247 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.398 -3.399 0.504 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.136 -5.711 -0.120 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.947 -6.888 -0.727 1.00 0.00 H new ATOM 0 HG23 ILE A 26 5.485 -5.550 -1.769 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.213 -1.898 -1.420 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.756 -3.512 -1.937 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.067 -3.015 -2.198 1.00 0.00 H new ATOM 367 N CYS A 27 1.714 -7.124 -1.875 1.00 0.00 N ATOM 368 CA CYS A 27 1.102 -8.442 -1.765 1.00 0.00 C ATOM 369 C CYS A 27 2.144 -9.504 -1.431 1.00 0.00 C ATOM 370 O CYS A 27 3.295 -9.189 -1.126 1.00 0.00 O ATOM 371 CB CYS A 27 0.385 -8.803 -3.068 1.00 0.00 C ATOM 372 SG CYS A 27 -1.428 -8.902 -2.916 1.00 0.00 S ATOM 0 H CYS A 27 1.679 -6.720 -2.811 1.00 0.00 H new ATOM 0 HA CYS A 27 0.375 -8.410 -0.954 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.635 -8.061 -3.826 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.762 -9.762 -3.424 1.00 0.00 H new ATOM 377 N MET A 28 1.729 -10.764 -1.491 1.00 0.00 N ATOM 378 CA MET A 28 2.620 -11.880 -1.195 1.00 0.00 C ATOM 379 C MET A 28 3.327 -12.361 -2.462 1.00 0.00 C ATOM 380 O MET A 28 2.823 -12.174 -3.570 1.00 0.00 O ATOM 381 CB MET A 28 1.832 -13.029 -0.565 1.00 0.00 C ATOM 382 CG MET A 28 1.097 -12.634 0.706 1.00 0.00 C ATOM 383 SD MET A 28 -0.407 -13.594 0.966 1.00 0.00 S ATOM 384 CE MET A 28 0.229 -15.264 0.828 1.00 0.00 C ATOM 0 H MET A 28 0.779 -11.039 -1.742 1.00 0.00 H new ATOM 0 HA MET A 28 3.376 -11.537 -0.489 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.111 -13.405 -1.290 1.00 0.00 H new ATOM 0 HB3 MET A 28 2.515 -13.848 -0.341 1.00 0.00 H new ATOM 0 HG2 MET A 28 1.760 -12.767 1.561 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.844 -11.575 0.660 1.00 0.00 H new ATOM 0 HE1 MET A 28 -0.570 -15.976 1.036 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.607 -15.427 -0.181 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.037 -15.406 1.545 1.00 0.00 H new ATOM 394 N PRO A 29 4.507 -12.987 -2.315 1.00 0.00 N ATOM 395 CA PRO A 29 5.280 -13.494 -3.453 1.00 0.00 C ATOM 396 C PRO A 29 4.491 -14.500 -4.283 1.00 0.00 C ATOM 397 O PRO A 29 4.612 -15.710 -4.091 1.00 0.00 O ATOM 398 CB PRO A 29 6.496 -14.169 -2.803 1.00 0.00 C ATOM 399 CG PRO A 29 6.116 -14.373 -1.376 1.00 0.00 C ATOM 400 CD PRO A 29 5.180 -13.252 -1.033 1.00 0.00 C ATOM 0 HA PRO A 29 5.547 -12.696 -4.146 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.726 -15.118 -3.288 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.385 -13.544 -2.888 1.00 0.00 H new ATOM 0 HG2 PRO A 29 5.634 -15.341 -1.235 1.00 0.00 H new ATOM 0 HG3 PRO A 29 6.995 -14.358 -0.732 1.00 0.00 H new ATOM 0 HD2 PRO A 29 4.472 -13.540 -0.256 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.715 -12.375 -0.668 1.00 0.00 H new ATOM 408 N GLY A 30 3.682 -13.991 -5.208 1.00 0.00 N ATOM 409 CA GLY A 30 2.885 -14.859 -6.054 1.00 0.00 C ATOM 410 C GLY A 30 1.447 -14.963 -5.587 1.00 0.00 C ATOM 411 O GLY A 30 0.925 -16.063 -5.402 1.00 0.00 O ATOM 0 H GLY A 30 3.565 -12.993 -5.386 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.905 -14.483 -7.077 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.331 -15.853 -6.071 1.00 0.00 H new ATOM 415 N TYR A 31 0.804 -13.814 -5.397 1.00 0.00 N ATOM 416 CA TYR A 31 -0.583 -13.782 -4.948 1.00 0.00 C ATOM 417 C TYR A 31 -1.459 -13.060 -5.968 1.00 0.00 C ATOM 418 O TYR A 31 -0.977 -12.223 -6.732 1.00 0.00 O ATOM 419 CB TYR A 31 -0.681 -13.089 -3.588 1.00 0.00 C ATOM 420 CG TYR A 31 -1.810 -13.603 -2.723 1.00 0.00 C ATOM 421 CD1 TYR A 31 -1.626 -14.698 -1.889 1.00 0.00 C ATOM 422 CD2 TYR A 31 -3.060 -12.995 -2.741 1.00 0.00 C ATOM 423 CE1 TYR A 31 -2.653 -15.175 -1.097 1.00 0.00 C ATOM 424 CE2 TYR A 31 -4.093 -13.466 -1.952 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.885 -14.555 -1.133 1.00 0.00 C ATOM 426 OH TYR A 31 -4.910 -15.027 -0.347 1.00 0.00 O ATOM 0 H TYR A 31 1.221 -12.895 -5.547 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.938 -14.808 -4.849 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.261 -13.219 -3.055 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.814 -12.018 -3.744 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.663 -15.186 -1.859 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.227 -12.141 -3.381 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.492 -16.028 -0.454 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.059 -12.983 -1.977 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.710 -14.479 -0.489 1.00 0.00 H new ATOM 436 N GLU A 32 -2.746 -13.392 -5.982 1.00 0.00 N ATOM 437 CA GLU A 32 -3.683 -12.775 -6.917 1.00 0.00 C ATOM 438 C GLU A 32 -4.587 -11.769 -6.209 1.00 0.00 C ATOM 439 O GLU A 32 -4.741 -11.806 -4.989 1.00 0.00 O ATOM 440 CB GLU A 32 -4.530 -13.850 -7.602 1.00 0.00 C ATOM 441 CG GLU A 32 -4.006 -14.257 -8.968 1.00 0.00 C ATOM 442 CD GLU A 32 -3.909 -15.763 -9.132 1.00 0.00 C ATOM 443 OE1 GLU A 32 -4.957 -16.437 -9.043 1.00 0.00 O ATOM 444 OE2 GLU A 32 -2.787 -16.265 -9.348 1.00 0.00 O ATOM 0 H GLU A 32 -3.164 -14.083 -5.359 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.105 -12.240 -7.670 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.572 -14.731 -6.961 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.551 -13.484 -7.708 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.661 -13.853 -9.739 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.022 -13.814 -9.122 1.00 0.00 H new ATOM 451 N GLY A 33 -5.185 -10.872 -6.989 1.00 0.00 N ATOM 452 CA GLY A 33 -6.068 -9.868 -6.423 1.00 0.00 C ATOM 453 C GLY A 33 -5.406 -8.511 -6.298 1.00 0.00 C ATOM 454 O GLY A 33 -4.217 -8.420 -5.986 1.00 0.00 O ATOM 0 H GLY A 33 -5.074 -10.823 -8.002 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.957 -9.778 -7.048 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.402 -10.197 -5.439 1.00 0.00 H new ATOM 458 N VAL A 34 -6.173 -7.452 -6.540 1.00 0.00 N ATOM 459 CA VAL A 34 -5.653 -6.092 -6.450 1.00 0.00 C ATOM 460 C VAL A 34 -5.066 -5.822 -5.068 1.00 0.00 C ATOM 461 O VAL A 34 -4.010 -5.203 -4.940 1.00 0.00 O ATOM 462 CB VAL A 34 -6.751 -5.052 -6.750 1.00 0.00 C ATOM 463 CG1 VAL A 34 -6.210 -3.635 -6.613 1.00 0.00 C ATOM 464 CG2 VAL A 34 -7.320 -5.277 -8.141 1.00 0.00 C ATOM 0 H VAL A 34 -7.158 -7.510 -6.800 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.866 -5.999 -7.198 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.552 -5.177 -6.021 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.004 -2.920 -6.830 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.850 -3.480 -5.596 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.389 -3.490 -7.315 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -8.094 -4.537 -8.341 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -6.525 -5.179 -8.880 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.750 -6.277 -8.201 1.00 0.00 H new ATOM 474 N TYR A 35 -5.760 -6.293 -4.037 1.00 0.00 N ATOM 475 CA TYR A 35 -5.310 -6.104 -2.663 1.00 0.00 C ATOM 476 C TYR A 35 -5.213 -7.444 -1.938 1.00 0.00 C ATOM 477 O TYR A 35 -5.712 -7.597 -0.824 1.00 0.00 O ATOM 478 CB TYR A 35 -6.263 -5.169 -1.918 1.00 0.00 C ATOM 479 CG TYR A 35 -6.549 -3.887 -2.662 1.00 0.00 C ATOM 480 CD1 TYR A 35 -5.586 -2.891 -2.764 1.00 0.00 C ATOM 481 CD2 TYR A 35 -7.781 -3.673 -3.265 1.00 0.00 C ATOM 482 CE1 TYR A 35 -5.844 -1.716 -3.444 1.00 0.00 C ATOM 483 CE2 TYR A 35 -8.047 -2.501 -3.947 1.00 0.00 C ATOM 484 CZ TYR A 35 -7.076 -1.526 -4.034 1.00 0.00 C ATOM 485 OH TYR A 35 -7.338 -0.359 -4.712 1.00 0.00 O ATOM 0 H TYR A 35 -6.636 -6.808 -4.127 1.00 0.00 H new ATOM 0 HA TYR A 35 -4.318 -5.652 -2.686 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.202 -5.691 -1.734 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -5.836 -4.928 -0.944 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -4.620 -3.037 -2.304 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -8.544 -4.435 -3.200 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -5.085 -0.951 -3.513 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -9.011 -2.349 -4.410 1.00 0.00 H new ATOM 0 HH TYR A 35 -6.752 0.352 -4.378 1.00 0.00 H new ATOM 495 N CYS A 36 -4.570 -8.413 -2.582 1.00 0.00 N ATOM 496 CA CYS A 36 -4.408 -9.743 -2.001 1.00 0.00 C ATOM 497 C CYS A 36 -5.751 -10.320 -1.568 1.00 0.00 C ATOM 498 O CYS A 36 -6.238 -10.034 -0.473 1.00 0.00 O ATOM 499 CB CYS A 36 -3.455 -9.689 -0.805 1.00 0.00 C ATOM 500 SG CYS A 36 -1.714 -10.003 -1.234 1.00 0.00 S ATOM 0 H CYS A 36 -4.152 -8.303 -3.506 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.985 -10.394 -2.766 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.532 -8.708 -0.336 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -3.775 -10.423 -0.065 1.00 0.00 H new ATOM 505 N GLU A 37 -6.346 -11.135 -2.432 1.00 0.00 N ATOM 506 CA GLU A 37 -7.631 -11.754 -2.135 1.00 0.00 C ATOM 507 C GLU A 37 -7.939 -12.879 -3.120 1.00 0.00 C ATOM 508 O GLU A 37 -8.462 -13.925 -2.738 1.00 0.00 O ATOM 509 CB GLU A 37 -8.747 -10.705 -2.171 1.00 0.00 C ATOM 510 CG GLU A 37 -8.999 -10.127 -3.554 1.00 0.00 C ATOM 511 CD GLU A 37 -10.071 -9.054 -3.550 1.00 0.00 C ATOM 512 OE1 GLU A 37 -10.066 -8.213 -2.627 1.00 0.00 O ATOM 513 OE2 GLU A 37 -10.916 -9.056 -4.469 1.00 0.00 O ATOM 0 H GLU A 37 -5.959 -11.382 -3.343 1.00 0.00 H new ATOM 0 HA GLU A 37 -7.576 -12.182 -1.134 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.668 -11.155 -1.802 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.493 -9.894 -1.489 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -8.071 -9.707 -3.943 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.295 -10.929 -4.231 1.00 0.00 H new ATOM 520 N ILE A 38 -7.608 -12.659 -4.390 1.00 0.00 N ATOM 521 CA ILE A 38 -7.850 -13.655 -5.427 1.00 0.00 C ATOM 522 C ILE A 38 -6.654 -14.590 -5.577 1.00 0.00 C ATOM 523 O ILE A 38 -5.678 -14.492 -4.833 1.00 0.00 O ATOM 524 CB ILE A 38 -8.147 -12.991 -6.786 1.00 0.00 C ATOM 525 CG1 ILE A 38 -9.289 -11.980 -6.648 1.00 0.00 C ATOM 526 CG2 ILE A 38 -8.493 -14.045 -7.829 1.00 0.00 C ATOM 527 CD1 ILE A 38 -10.473 -12.507 -5.864 1.00 0.00 C ATOM 0 H ILE A 38 -7.172 -11.800 -4.724 1.00 0.00 H new ATOM 0 HA ILE A 38 -8.722 -14.232 -5.118 1.00 0.00 H new ATOM 0 HB ILE A 38 -7.253 -12.461 -7.115 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -8.911 -11.082 -6.160 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -9.624 -11.685 -7.642 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -8.700 -13.559 -8.783 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -7.654 -14.731 -7.946 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -9.373 -14.601 -7.506 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -11.243 -11.738 -5.807 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -10.877 -13.388 -6.363 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -10.152 -12.775 -4.857 1.00 0.00 H new