USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 290 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= -3.97! C(o=-4!,f=-3.8!) USER MOD Set 1.2: A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 18 ASN : amide:sc= -0.0897 X(o=-0.09,f=-0.32) USER MOD Single : A 26 LYS NZ :NH3+ -168:sc= -0.0198 (180deg=-0.228) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HE2:sc= -12! C(o=-12!,f=-13!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -167:sc=-0.00714 (180deg=-0.134) USER MOD Single : A 39 GLN : amide:sc= -0.0101 X(o=-0.01,f=-0.14) USER MOD Single : A 40 GLN : amide:sc= -0.0533 K(o=-0.053,f=-1.8!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 11 9.016 2.612 4.389 1.00 0.00 N ATOM 125 CA PRO A 11 8.403 3.682 3.596 1.00 0.00 C ATOM 126 C PRO A 11 6.894 3.761 3.797 1.00 0.00 C ATOM 127 O PRO A 11 6.298 4.833 3.689 1.00 0.00 O ATOM 128 CB PRO A 11 8.732 3.288 2.154 1.00 0.00 C ATOM 129 CG PRO A 11 8.913 1.810 2.197 1.00 0.00 C ATOM 130 CD PRO A 11 9.500 1.504 3.547 1.00 0.00 C ATOM 0 HA PRO A 11 8.778 4.665 3.879 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.928 3.569 1.474 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.635 3.787 1.803 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.962 1.296 2.060 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.575 1.474 1.399 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.163 0.538 3.922 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.589 1.471 3.513 1.00 0.00 H new ATOM 138 N CYS A 12 6.280 2.619 4.089 1.00 0.00 N ATOM 139 CA CYS A 12 4.840 2.558 4.305 1.00 0.00 C ATOM 140 C CYS A 12 4.372 3.713 5.186 1.00 0.00 C ATOM 141 O CYS A 12 3.222 4.142 5.106 1.00 0.00 O ATOM 142 CB CYS A 12 4.455 1.224 4.947 1.00 0.00 C ATOM 143 SG CYS A 12 4.150 -0.117 3.751 1.00 0.00 S ATOM 0 H CYS A 12 6.758 1.723 4.181 1.00 0.00 H new ATOM 0 HA CYS A 12 4.349 2.642 3.335 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.251 0.917 5.626 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.559 1.369 5.551 1.00 0.00 H new ATOM 148 N ASN A 13 5.273 4.211 6.026 1.00 0.00 N ATOM 149 CA ASN A 13 4.954 5.316 6.923 1.00 0.00 C ATOM 150 C ASN A 13 5.875 6.505 6.671 1.00 0.00 C ATOM 151 O ASN A 13 5.518 7.650 6.948 1.00 0.00 O ATOM 152 CB ASN A 13 5.070 4.866 8.381 1.00 0.00 C ATOM 153 CG ASN A 13 3.829 4.139 8.862 1.00 0.00 C ATOM 154 OD1 ASN A 13 2.876 4.759 9.334 1.00 0.00 O ATOM 155 ND2 ASN A 13 3.837 2.816 8.745 1.00 0.00 N ATOM 0 H ASN A 13 6.230 3.867 6.105 1.00 0.00 H new ATOM 0 HA ASN A 13 3.928 5.627 6.726 1.00 0.00 H new ATOM 0 HB2 ASN A 13 5.935 4.212 8.489 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.247 5.736 9.014 1.00 0.00 H new ATOM 0 HD21 ASN A 13 3.031 2.272 9.053 1.00 0.00 H new ATOM 0 HD22 ASN A 13 4.649 2.344 8.348 1.00 0.00 H new ATOM 162 N ALA A 14 7.062 6.225 6.143 1.00 0.00 N ATOM 163 CA ALA A 14 8.034 7.272 5.851 1.00 0.00 C ATOM 164 C ALA A 14 7.520 8.211 4.765 1.00 0.00 C ATOM 165 O ALA A 14 7.212 9.372 5.031 1.00 0.00 O ATOM 166 CB ALA A 14 9.362 6.657 5.435 1.00 0.00 C ATOM 0 H ALA A 14 7.374 5.282 5.909 1.00 0.00 H new ATOM 0 HA ALA A 14 8.185 7.857 6.758 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.079 7.450 5.220 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.743 6.033 6.243 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.217 6.047 4.543 1.00 0.00 H new ATOM 172 N GLU A 15 7.431 7.700 3.541 1.00 0.00 N ATOM 173 CA GLU A 15 6.955 8.495 2.415 1.00 0.00 C ATOM 174 C GLU A 15 5.620 7.965 1.900 1.00 0.00 C ATOM 175 O GLU A 15 4.765 8.732 1.456 1.00 0.00 O ATOM 176 CB GLU A 15 7.988 8.489 1.286 1.00 0.00 C ATOM 177 CG GLU A 15 9.089 9.520 1.463 1.00 0.00 C ATOM 178 CD GLU A 15 8.632 10.926 1.126 1.00 0.00 C ATOM 179 OE1 GLU A 15 8.611 11.271 -0.074 1.00 0.00 O ATOM 180 OE2 GLU A 15 8.295 11.681 2.062 1.00 0.00 O ATOM 0 H GLU A 15 7.682 6.740 3.304 1.00 0.00 H new ATOM 0 HA GLU A 15 6.811 9.518 2.761 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.437 7.498 1.221 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.480 8.671 0.339 1.00 0.00 H new ATOM 0 HG2 GLU A 15 9.443 9.494 2.494 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.935 9.255 0.829 1.00 0.00 H new ATOM 187 N PHE A 16 5.448 6.649 1.964 1.00 0.00 N ATOM 188 CA PHE A 16 4.218 6.015 1.503 1.00 0.00 C ATOM 189 C PHE A 16 3.139 6.076 2.580 1.00 0.00 C ATOM 190 O PHE A 16 2.151 5.344 2.525 1.00 0.00 O ATOM 191 CB PHE A 16 4.484 4.560 1.113 1.00 0.00 C ATOM 192 CG PHE A 16 5.352 4.414 -0.104 1.00 0.00 C ATOM 193 CD1 PHE A 16 6.665 4.857 -0.092 1.00 0.00 C ATOM 194 CD2 PHE A 16 4.854 3.835 -1.260 1.00 0.00 C ATOM 195 CE1 PHE A 16 7.465 4.725 -1.212 1.00 0.00 C ATOM 196 CE2 PHE A 16 5.650 3.699 -2.382 1.00 0.00 C ATOM 197 CZ PHE A 16 6.957 4.144 -2.357 1.00 0.00 C ATOM 0 H PHE A 16 6.145 6.001 2.331 1.00 0.00 H new ATOM 0 HA PHE A 16 3.864 6.559 0.627 1.00 0.00 H new ATOM 0 HB2 PHE A 16 4.958 4.049 1.951 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.532 4.061 0.932 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.068 5.310 0.802 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.832 3.486 -1.285 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.486 5.076 -1.191 1.00 0.00 H new ATOM 0 HE2 PHE A 16 5.250 3.245 -3.277 1.00 0.00 H new ATOM 0 HZ PHE A 16 7.581 4.038 -3.232 1.00 0.00 H new ATOM 207 N GLN A 17 3.336 6.954 3.558 1.00 0.00 N ATOM 208 CA GLN A 17 2.381 7.109 4.649 1.00 0.00 C ATOM 209 C GLN A 17 0.955 7.201 4.115 1.00 0.00 C ATOM 210 O GLN A 17 0.045 6.557 4.634 1.00 0.00 O ATOM 211 CB GLN A 17 2.712 8.356 5.471 1.00 0.00 C ATOM 212 CG GLN A 17 1.856 8.507 6.719 1.00 0.00 C ATOM 213 CD GLN A 17 1.989 9.876 7.355 1.00 0.00 C ATOM 214 OE1 GLN A 17 2.765 10.714 6.896 1.00 0.00 O ATOM 215 NE2 GLN A 17 1.230 10.111 8.419 1.00 0.00 N ATOM 0 H GLN A 17 4.148 7.569 3.617 1.00 0.00 H new ATOM 0 HA GLN A 17 2.454 6.230 5.290 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.762 8.321 5.763 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.585 9.239 4.844 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.812 8.330 6.462 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.140 7.744 7.444 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.600 9.388 8.766 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.277 11.015 8.889 1.00 0.00 H new ATOM 224 N ASN A 18 0.769 8.007 3.074 1.00 0.00 N ATOM 225 CA ASN A 18 -0.546 8.184 2.470 1.00 0.00 C ATOM 226 C ASN A 18 -0.855 7.050 1.498 1.00 0.00 C ATOM 227 O ASN A 18 -2.014 6.682 1.304 1.00 0.00 O ATOM 228 CB ASN A 18 -0.620 9.529 1.743 1.00 0.00 C ATOM 229 CG ASN A 18 0.162 9.527 0.444 1.00 0.00 C ATOM 230 OD1 ASN A 18 -0.361 9.158 -0.608 1.00 0.00 O ATOM 231 ND2 ASN A 18 1.422 9.940 0.511 1.00 0.00 N ATOM 0 H ASN A 18 1.512 8.547 2.632 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.289 8.168 3.267 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.663 9.770 1.536 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.235 10.313 2.395 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.997 9.960 -0.331 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.815 10.237 1.404 1.00 0.00 H new ATOM 238 N PHE A 19 0.189 6.500 0.888 1.00 0.00 N ATOM 239 CA PHE A 19 0.030 5.407 -0.065 1.00 0.00 C ATOM 240 C PHE A 19 -1.122 4.494 0.343 1.00 0.00 C ATOM 241 O PHE A 19 -2.040 4.247 -0.440 1.00 0.00 O ATOM 242 CB PHE A 19 1.325 4.599 -0.167 1.00 0.00 C ATOM 243 CG PHE A 19 1.343 3.640 -1.324 1.00 0.00 C ATOM 244 CD1 PHE A 19 0.934 4.046 -2.584 1.00 0.00 C ATOM 245 CD2 PHE A 19 1.769 2.333 -1.150 1.00 0.00 C ATOM 246 CE1 PHE A 19 0.950 3.166 -3.650 1.00 0.00 C ATOM 247 CE2 PHE A 19 1.788 1.449 -2.213 1.00 0.00 C ATOM 248 CZ PHE A 19 1.376 1.866 -3.464 1.00 0.00 C ATOM 0 H PHE A 19 1.155 6.793 1.036 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.199 5.838 -1.040 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.166 5.286 -0.261 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.470 4.042 0.759 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.599 5.062 -2.735 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.090 2.001 -0.174 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.630 3.495 -4.627 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.125 0.433 -2.065 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.387 1.176 -4.295 1.00 0.00 H new ATOM 258 N CYS A 20 -1.067 3.994 1.573 1.00 0.00 N ATOM 259 CA CYS A 20 -2.103 3.107 2.086 1.00 0.00 C ATOM 260 C CYS A 20 -3.172 3.896 2.836 1.00 0.00 C ATOM 261 O CYS A 20 -3.065 4.114 4.043 1.00 0.00 O ATOM 262 CB CYS A 20 -1.491 2.052 3.009 1.00 0.00 C ATOM 263 SG CYS A 20 0.171 1.499 2.506 1.00 0.00 S ATOM 0 H CYS A 20 -0.314 4.189 2.233 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.572 2.609 1.237 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.437 2.456 4.020 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.154 1.188 3.046 1.00 0.00 H new ATOM 268 N ILE A 21 -4.202 4.322 2.112 1.00 0.00 N ATOM 269 CA ILE A 21 -5.291 5.086 2.709 1.00 0.00 C ATOM 270 C ILE A 21 -5.995 4.281 3.797 1.00 0.00 C ATOM 271 O ILE A 21 -6.014 4.678 4.963 1.00 0.00 O ATOM 272 CB ILE A 21 -6.326 5.512 1.652 1.00 0.00 C ATOM 273 CG1 ILE A 21 -5.658 6.358 0.565 1.00 0.00 C ATOM 274 CG2 ILE A 21 -7.464 6.282 2.304 1.00 0.00 C ATOM 275 CD1 ILE A 21 -6.503 6.521 -0.678 1.00 0.00 C ATOM 0 H ILE A 21 -4.305 4.151 1.112 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.846 5.978 3.150 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.739 4.616 1.188 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.430 7.343 0.972 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.708 5.899 0.291 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.187 6.576 1.543 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.953 5.650 3.045 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.068 7.173 2.792 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.967 7.131 -1.405 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.709 5.541 -1.109 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.443 7.008 -0.418 1.00 0.00 H new ATOM 287 N HIS A 22 -6.570 3.148 3.409 1.00 0.00 N ATOM 288 CA HIS A 22 -7.273 2.285 4.352 1.00 0.00 C ATOM 289 C HIS A 22 -6.844 0.831 4.182 1.00 0.00 C ATOM 290 O HIS A 22 -7.275 0.151 3.252 1.00 0.00 O ATOM 291 CB HIS A 22 -8.785 2.409 4.159 1.00 0.00 C ATOM 292 CG HIS A 22 -9.284 3.819 4.230 1.00 0.00 C ATOM 293 ND1 HIS A 22 -9.173 4.601 5.360 1.00 0.00 N ATOM 294 CD2 HIS A 22 -9.900 4.588 3.301 1.00 0.00 C ATOM 295 CE1 HIS A 22 -9.699 5.789 5.124 1.00 0.00 C ATOM 296 NE2 HIS A 22 -10.147 5.808 3.882 1.00 0.00 N ATOM 0 H HIS A 22 -6.563 2.806 2.448 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.015 2.605 5.362 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.056 1.985 3.192 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.290 1.815 4.920 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.150 4.297 2.292 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -9.754 6.607 5.828 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -10.602 6.600 3.428 1.00 0.00 H new ATOM 305 N GLY A 23 -5.991 0.361 5.087 1.00 0.00 N ATOM 306 CA GLY A 23 -5.517 -1.009 5.019 1.00 0.00 C ATOM 307 C GLY A 23 -4.165 -1.189 5.681 1.00 0.00 C ATOM 308 O GLY A 23 -3.512 -0.212 6.046 1.00 0.00 O ATOM 0 H GLY A 23 -5.620 0.905 5.866 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.243 -1.665 5.499 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.451 -1.316 3.975 1.00 0.00 H new ATOM 312 N GLU A 24 -3.747 -2.441 5.838 1.00 0.00 N ATOM 313 CA GLU A 24 -2.465 -2.744 6.464 1.00 0.00 C ATOM 314 C GLU A 24 -1.333 -2.686 5.442 1.00 0.00 C ATOM 315 O GLU A 24 -1.370 -3.369 4.418 1.00 0.00 O ATOM 316 CB GLU A 24 -2.506 -4.127 7.118 1.00 0.00 C ATOM 317 CG GLU A 24 -1.396 -4.355 8.130 1.00 0.00 C ATOM 318 CD GLU A 24 -1.553 -3.497 9.370 1.00 0.00 C ATOM 319 OE1 GLU A 24 -1.338 -2.271 9.274 1.00 0.00 O ATOM 320 OE2 GLU A 24 -1.889 -4.052 10.437 1.00 0.00 O ATOM 0 H GLU A 24 -4.276 -3.261 5.541 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.278 -1.993 7.231 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.469 -4.258 7.612 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.440 -4.889 6.341 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.383 -5.406 8.419 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.434 -4.141 7.664 1.00 0.00 H new ATOM 327 N CYS A 25 -0.328 -1.864 5.728 1.00 0.00 N ATOM 328 CA CYS A 25 0.814 -1.714 4.835 1.00 0.00 C ATOM 329 C CYS A 25 1.966 -2.617 5.268 1.00 0.00 C ATOM 330 O CYS A 25 2.189 -2.829 6.461 1.00 0.00 O ATOM 331 CB CYS A 25 1.278 -0.256 4.806 1.00 0.00 C ATOM 332 SG CYS A 25 2.140 0.220 3.274 1.00 0.00 S ATOM 0 H CYS A 25 -0.282 -1.292 6.571 1.00 0.00 H new ATOM 0 HA CYS A 25 0.501 -2.009 3.833 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.412 0.392 4.939 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.941 -0.080 5.653 1.00 0.00 H new ATOM 337 N LYS A 26 2.694 -3.147 4.292 1.00 0.00 N ATOM 338 CA LYS A 26 3.824 -4.026 4.570 1.00 0.00 C ATOM 339 C LYS A 26 4.926 -3.842 3.532 1.00 0.00 C ATOM 340 O LYS A 26 4.728 -4.118 2.348 1.00 0.00 O ATOM 341 CB LYS A 26 3.367 -5.486 4.591 1.00 0.00 C ATOM 342 CG LYS A 26 4.222 -6.378 5.475 1.00 0.00 C ATOM 343 CD LYS A 26 5.397 -6.961 4.708 1.00 0.00 C ATOM 344 CE LYS A 26 5.005 -8.231 3.968 1.00 0.00 C ATOM 345 NZ LYS A 26 6.197 -9.009 3.531 1.00 0.00 N ATOM 0 H LYS A 26 2.522 -2.983 3.300 1.00 0.00 H new ATOM 0 HA LYS A 26 4.225 -3.762 5.549 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.334 -5.530 4.936 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.380 -5.877 3.574 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.590 -5.804 6.325 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.611 -7.187 5.877 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.770 -6.224 3.996 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.212 -7.178 5.399 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.384 -8.851 4.615 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.401 -7.973 3.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.902 -9.750 2.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.875 -8.373 3.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.647 -9.449 4.359 1.00 0.00 H new ATOM 359 N TYR A 27 6.085 -3.375 3.982 1.00 0.00 N ATOM 360 CA TYR A 27 7.218 -3.154 3.091 1.00 0.00 C ATOM 361 C TYR A 27 7.933 -4.466 2.782 1.00 0.00 C ATOM 362 O TYR A 27 8.314 -5.206 3.690 1.00 0.00 O ATOM 363 CB TYR A 27 8.198 -2.160 3.716 1.00 0.00 C ATOM 364 CG TYR A 27 9.525 -2.083 2.994 1.00 0.00 C ATOM 365 CD1 TYR A 27 9.605 -1.588 1.698 1.00 0.00 C ATOM 366 CD2 TYR A 27 10.697 -2.504 3.609 1.00 0.00 C ATOM 367 CE1 TYR A 27 10.815 -1.516 1.035 1.00 0.00 C ATOM 368 CE2 TYR A 27 11.912 -2.435 2.954 1.00 0.00 C ATOM 369 CZ TYR A 27 11.965 -1.941 1.667 1.00 0.00 C ATOM 370 OH TYR A 27 13.173 -1.870 1.010 1.00 0.00 O ATOM 0 H TYR A 27 6.265 -3.142 4.959 1.00 0.00 H new ATOM 0 HA TYR A 27 6.838 -2.741 2.157 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.742 -1.170 3.726 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.374 -2.441 4.754 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.706 -1.254 1.201 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.658 -2.892 4.616 1.00 0.00 H new ATOM 0 HE1 TYR A 27 10.860 -1.129 0.028 1.00 0.00 H new ATOM 0 HE2 TYR A 27 12.814 -2.766 3.447 1.00 0.00 H new ATOM 0 HH TYR A 27 13.884 -2.207 1.595 1.00 0.00 H new ATOM 380 N ILE A 28 8.113 -4.745 1.496 1.00 0.00 N ATOM 381 CA ILE A 28 8.784 -5.966 1.067 1.00 0.00 C ATOM 382 C ILE A 28 10.254 -5.706 0.757 1.00 0.00 C ATOM 383 O ILE A 28 10.582 -4.852 -0.066 1.00 0.00 O ATOM 384 CB ILE A 28 8.108 -6.572 -0.177 1.00 0.00 C ATOM 385 CG1 ILE A 28 6.614 -6.242 -0.186 1.00 0.00 C ATOM 386 CG2 ILE A 28 8.323 -8.078 -0.216 1.00 0.00 C ATOM 387 CD1 ILE A 28 5.890 -6.685 1.066 1.00 0.00 C ATOM 0 H ILE A 28 7.804 -4.143 0.733 1.00 0.00 H new ATOM 0 HA ILE A 28 8.709 -6.674 1.893 1.00 0.00 H new ATOM 0 HB ILE A 28 8.562 -6.136 -1.067 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.489 -5.166 -0.307 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.151 -6.716 -1.051 1.00 0.00 H new ATOM 0 HG21 ILE A 28 7.839 -8.492 -1.101 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.391 -8.292 -0.253 1.00 0.00 H new ATOM 0 HG23 ILE A 28 7.893 -8.530 0.678 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.836 -6.419 0.990 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.984 -7.765 1.178 1.00 0.00 H new ATOM 0 HD13 ILE A 28 6.327 -6.191 1.933 1.00 0.00 H new ATOM 399 N GLU A 29 11.134 -6.448 1.421 1.00 0.00 N ATOM 400 CA GLU A 29 12.569 -6.298 1.216 1.00 0.00 C ATOM 401 C GLU A 29 13.048 -7.173 0.061 1.00 0.00 C ATOM 402 O GLU A 29 13.530 -6.670 -0.955 1.00 0.00 O ATOM 403 CB GLU A 29 13.331 -6.658 2.493 1.00 0.00 C ATOM 404 CG GLU A 29 13.523 -5.485 3.438 1.00 0.00 C ATOM 405 CD GLU A 29 13.856 -5.923 4.852 1.00 0.00 C ATOM 406 OE1 GLU A 29 13.427 -7.027 5.246 1.00 0.00 O ATOM 407 OE2 GLU A 29 14.545 -5.161 5.563 1.00 0.00 O ATOM 0 H GLU A 29 10.878 -7.159 2.106 1.00 0.00 H new ATOM 0 HA GLU A 29 12.767 -5.256 0.966 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.794 -7.450 3.015 1.00 0.00 H new ATOM 0 HB3 GLU A 29 14.308 -7.059 2.222 1.00 0.00 H new ATOM 0 HG2 GLU A 29 14.323 -4.847 3.061 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.615 -4.883 3.453 1.00 0.00 H new ATOM 414 N HIS A 30 12.912 -8.485 0.224 1.00 0.00 N ATOM 415 CA HIS A 30 13.331 -9.431 -0.804 1.00 0.00 C ATOM 416 C HIS A 30 12.808 -9.010 -2.174 1.00 0.00 C ATOM 417 O HIS A 30 13.329 -9.435 -3.206 1.00 0.00 O ATOM 418 CB HIS A 30 12.834 -10.837 -0.466 1.00 0.00 C ATOM 419 CG HIS A 30 11.343 -10.938 -0.370 1.00 0.00 C ATOM 420 ND1 HIS A 30 10.605 -11.865 -1.076 1.00 0.00 N ATOM 421 CD2 HIS A 30 10.452 -10.224 0.356 1.00 0.00 C ATOM 422 CE1 HIS A 30 9.324 -11.715 -0.789 1.00 0.00 C ATOM 423 NE2 HIS A 30 9.204 -10.726 0.078 1.00 0.00 N ATOM 0 H HIS A 30 12.515 -8.917 1.058 1.00 0.00 H new ATOM 0 HA HIS A 30 14.421 -9.437 -0.836 1.00 0.00 H new ATOM 0 HB2 HIS A 30 13.189 -11.532 -1.227 1.00 0.00 H new ATOM 0 HB3 HIS A 30 13.273 -11.151 0.481 1.00 0.00 H new ATOM 0 HD1 HIS A 30 10.988 -12.558 -1.719 1.00 0.00 H new ATOM 0 HD2 HIS A 30 10.680 -9.411 1.029 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.513 -12.302 -1.195 1.00 0.00 H new ATOM 432 N LEU A 31 11.777 -8.173 -2.177 1.00 0.00 N ATOM 433 CA LEU A 31 11.183 -7.695 -3.421 1.00 0.00 C ATOM 434 C LEU A 31 11.591 -6.252 -3.700 1.00 0.00 C ATOM 435 O LEU A 31 11.595 -5.810 -4.848 1.00 0.00 O ATOM 436 CB LEU A 31 9.658 -7.802 -3.356 1.00 0.00 C ATOM 437 CG LEU A 31 9.059 -9.138 -3.795 1.00 0.00 C ATOM 438 CD1 LEU A 31 8.838 -9.155 -5.299 1.00 0.00 C ATOM 439 CD2 LEU A 31 9.960 -10.290 -3.374 1.00 0.00 C ATOM 0 H LEU A 31 11.335 -7.811 -1.332 1.00 0.00 H new ATOM 0 HA LEU A 31 11.551 -8.321 -4.234 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.344 -7.605 -2.331 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.232 -7.014 -3.977 1.00 0.00 H new ATOM 0 HG LEU A 31 8.093 -9.260 -3.305 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.411 -10.114 -5.593 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.154 -8.353 -5.575 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.791 -9.010 -5.808 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.518 -11.233 -3.695 1.00 0.00 H new ATOM 0 HD22 LEU A 31 10.940 -10.173 -3.836 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.068 -10.290 -2.289 1.00 0.00 H new ATOM 451 N GLU A 32 11.937 -5.525 -2.642 1.00 0.00 N ATOM 452 CA GLU A 32 12.349 -4.133 -2.775 1.00 0.00 C ATOM 453 C GLU A 32 11.212 -3.280 -3.331 1.00 0.00 C ATOM 454 O GLU A 32 11.428 -2.418 -4.182 1.00 0.00 O ATOM 455 CB GLU A 32 13.575 -4.025 -3.685 1.00 0.00 C ATOM 456 CG GLU A 32 14.807 -4.720 -3.131 1.00 0.00 C ATOM 457 CD GLU A 32 16.064 -4.390 -3.913 1.00 0.00 C ATOM 458 OE1 GLU A 32 16.075 -4.619 -5.141 1.00 0.00 O ATOM 459 OE2 GLU A 32 17.035 -3.903 -3.298 1.00 0.00 O ATOM 0 H GLU A 32 11.940 -5.877 -1.685 1.00 0.00 H new ATOM 0 HA GLU A 32 12.608 -3.761 -1.784 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.334 -4.453 -4.658 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.805 -2.972 -3.848 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.945 -4.431 -2.089 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.648 -5.798 -3.144 1.00 0.00 H new ATOM 466 N ALA A 33 10.001 -3.528 -2.842 1.00 0.00 N ATOM 467 CA ALA A 33 8.831 -2.782 -3.288 1.00 0.00 C ATOM 468 C ALA A 33 7.863 -2.539 -2.135 1.00 0.00 C ATOM 469 O ALA A 33 7.947 -3.189 -1.093 1.00 0.00 O ATOM 470 CB ALA A 33 8.133 -3.523 -4.419 1.00 0.00 C ATOM 0 H ALA A 33 9.805 -4.239 -2.138 1.00 0.00 H new ATOM 0 HA ALA A 33 9.167 -1.813 -3.656 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.261 -2.955 -4.743 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.821 -3.640 -5.256 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.816 -4.506 -4.069 1.00 0.00 H new ATOM 476 N VAL A 34 6.944 -1.599 -2.329 1.00 0.00 N ATOM 477 CA VAL A 34 5.959 -1.270 -1.305 1.00 0.00 C ATOM 478 C VAL A 34 4.555 -1.673 -1.743 1.00 0.00 C ATOM 479 O VAL A 34 4.172 -1.477 -2.897 1.00 0.00 O ATOM 480 CB VAL A 34 5.971 0.235 -0.977 1.00 0.00 C ATOM 481 CG1 VAL A 34 4.951 0.554 0.106 1.00 0.00 C ATOM 482 CG2 VAL A 34 7.364 0.677 -0.557 1.00 0.00 C ATOM 0 H VAL A 34 6.861 -1.052 -3.186 1.00 0.00 H new ATOM 0 HA VAL A 34 6.232 -1.831 -0.411 1.00 0.00 H new ATOM 0 HB VAL A 34 5.695 0.787 -1.875 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.974 1.622 0.324 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.955 0.275 -0.239 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.192 -0.006 1.009 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.354 1.743 -0.329 1.00 0.00 H new ATOM 0 HG22 VAL A 34 7.671 0.119 0.328 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.066 0.486 -1.368 1.00 0.00 H new ATOM 492 N THR A 35 3.790 -2.237 -0.814 1.00 0.00 N ATOM 493 CA THR A 35 2.429 -2.669 -1.103 1.00 0.00 C ATOM 494 C THR A 35 1.510 -2.426 0.089 1.00 0.00 C ATOM 495 O THR A 35 1.961 -2.378 1.234 1.00 0.00 O ATOM 496 CB THR A 35 2.380 -4.162 -1.478 1.00 0.00 C ATOM 497 OG1 THR A 35 1.077 -4.503 -1.962 1.00 0.00 O ATOM 498 CG2 THR A 35 2.726 -5.033 -0.280 1.00 0.00 C ATOM 0 H THR A 35 4.091 -2.405 0.146 1.00 0.00 H new ATOM 0 HA THR A 35 2.084 -2.078 -1.951 1.00 0.00 H new ATOM 0 HB THR A 35 3.116 -4.341 -2.262 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.055 -5.453 -2.200 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.685 -6.083 -0.570 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.731 -4.792 0.067 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.011 -4.849 0.522 1.00 0.00 H new ATOM 506 N CYS A 36 0.219 -2.274 -0.187 1.00 0.00 N ATOM 507 CA CYS A 36 -0.765 -2.036 0.863 1.00 0.00 C ATOM 508 C CYS A 36 -1.927 -3.018 0.752 1.00 0.00 C ATOM 509 O CYS A 36 -2.562 -3.130 -0.297 1.00 0.00 O ATOM 510 CB CYS A 36 -1.287 -0.600 0.786 1.00 0.00 C ATOM 511 SG CYS A 36 0.022 0.663 0.690 1.00 0.00 S ATOM 0 H CYS A 36 -0.170 -2.311 -1.129 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.276 -2.186 1.825 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.933 -0.506 -0.087 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.905 -0.402 1.662 1.00 0.00 H new ATOM 516 N LYS A 37 -2.200 -3.729 1.841 1.00 0.00 N ATOM 517 CA LYS A 37 -3.287 -4.701 1.868 1.00 0.00 C ATOM 518 C LYS A 37 -4.631 -4.009 2.067 1.00 0.00 C ATOM 519 O LYS A 37 -4.714 -2.963 2.713 1.00 0.00 O ATOM 520 CB LYS A 37 -3.057 -5.722 2.985 1.00 0.00 C ATOM 521 CG LYS A 37 -2.206 -6.906 2.560 1.00 0.00 C ATOM 522 CD LYS A 37 -3.002 -7.894 1.724 1.00 0.00 C ATOM 523 CE LYS A 37 -2.133 -9.047 1.246 1.00 0.00 C ATOM 524 NZ LYS A 37 -1.104 -8.598 0.269 1.00 0.00 N ATOM 0 H LYS A 37 -1.683 -3.650 2.717 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.303 -5.218 0.908 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.577 -5.224 3.828 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.022 -6.086 3.337 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.348 -6.552 1.988 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -1.814 -7.409 3.444 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -3.833 -8.283 2.312 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -3.433 -7.381 0.864 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.643 -9.511 2.102 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -2.762 -9.809 0.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.682 -9.427 -0.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.548 -7.988 -0.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.362 -8.065 0.766 1.00 0.00 H new ATOM 538 N CYS A 38 -5.683 -4.599 1.509 1.00 0.00 N ATOM 539 CA CYS A 38 -7.025 -4.040 1.626 1.00 0.00 C ATOM 540 C CYS A 38 -7.954 -5.005 2.357 1.00 0.00 C ATOM 541 O CYS A 38 -8.035 -6.184 2.013 1.00 0.00 O ATOM 542 CB CYS A 38 -7.590 -3.722 0.240 1.00 0.00 C ATOM 543 SG CYS A 38 -6.335 -3.194 -0.971 1.00 0.00 S ATOM 0 H CYS A 38 -5.632 -5.464 0.971 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.959 -3.118 2.204 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -8.101 -4.605 -0.144 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.340 -2.937 0.336 1.00 0.00 H new ATOM 548 N GLN A 39 -8.654 -4.494 3.365 1.00 0.00 N ATOM 549 CA GLN A 39 -9.577 -5.310 4.144 1.00 0.00 C ATOM 550 C GLN A 39 -10.750 -5.774 3.287 1.00 0.00 C ATOM 551 O GLN A 39 -10.994 -5.233 2.209 1.00 0.00 O ATOM 552 CB GLN A 39 -10.091 -4.525 5.352 1.00 0.00 C ATOM 553 CG GLN A 39 -9.057 -4.354 6.452 1.00 0.00 C ATOM 554 CD GLN A 39 -8.841 -5.624 7.252 1.00 0.00 C ATOM 555 OE1 GLN A 39 -9.794 -6.240 7.729 1.00 0.00 O ATOM 556 NE2 GLN A 39 -7.583 -6.022 7.402 1.00 0.00 N ATOM 0 H GLN A 39 -8.599 -3.519 3.661 1.00 0.00 H new ATOM 0 HA GLN A 39 -9.037 -6.189 4.495 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -10.423 -3.541 5.021 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -10.963 -5.034 5.761 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.111 -4.042 6.011 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -9.374 -3.556 7.123 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -6.824 -5.480 6.989 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -7.376 -6.870 7.930 1.00 0.00 H new ATOM 565 N GLN A 40 -11.471 -6.779 3.774 1.00 0.00 N ATOM 566 CA GLN A 40 -12.618 -7.316 3.051 1.00 0.00 C ATOM 567 C GLN A 40 -13.448 -6.193 2.435 1.00 0.00 C ATOM 568 O GLN A 40 -13.985 -6.337 1.338 1.00 0.00 O ATOM 569 CB GLN A 40 -13.490 -8.156 3.986 1.00 0.00 C ATOM 570 CG GLN A 40 -14.682 -8.797 3.295 1.00 0.00 C ATOM 571 CD GLN A 40 -15.177 -10.036 4.014 1.00 0.00 C ATOM 572 OE1 GLN A 40 -14.609 -10.450 5.025 1.00 0.00 O ATOM 573 NE2 GLN A 40 -16.241 -10.637 3.495 1.00 0.00 N ATOM 0 H GLN A 40 -11.281 -7.237 4.665 1.00 0.00 H new ATOM 0 HA GLN A 40 -12.244 -7.950 2.247 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -12.878 -8.938 4.435 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -13.848 -7.525 4.799 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -15.493 -8.071 3.230 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -14.407 -9.060 2.274 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -16.681 -10.260 2.656 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -16.619 -11.476 3.936 1.00 0.00 H new ATOM 582 N GLU A 41 -13.547 -5.077 3.150 1.00 0.00 N ATOM 583 CA GLU A 41 -14.312 -3.931 2.673 1.00 0.00 C ATOM 584 C GLU A 41 -13.591 -3.236 1.523 1.00 0.00 C ATOM 585 O GLU A 41 -14.204 -2.875 0.518 1.00 0.00 O ATOM 586 CB GLU A 41 -14.551 -2.939 3.814 1.00 0.00 C ATOM 587 CG GLU A 41 -15.272 -3.545 5.006 1.00 0.00 C ATOM 588 CD GLU A 41 -16.471 -4.380 4.601 1.00 0.00 C ATOM 589 OE1 GLU A 41 -16.271 -5.447 3.985 1.00 0.00 O ATOM 590 OE2 GLU A 41 -17.610 -3.965 4.900 1.00 0.00 O ATOM 0 H GLU A 41 -13.108 -4.942 4.061 1.00 0.00 H new ATOM 0 HA GLU A 41 -15.273 -4.294 2.309 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -13.592 -2.540 4.144 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -15.133 -2.098 3.437 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -14.576 -4.166 5.570 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -15.599 -2.747 5.672 1.00 0.00 H new ATOM 597 N TYR A 42 -12.284 -3.050 1.677 1.00 0.00 N ATOM 598 CA TYR A 42 -11.479 -2.395 0.653 1.00 0.00 C ATOM 599 C TYR A 42 -10.921 -3.415 -0.335 1.00 0.00 C ATOM 600 O TYR A 42 -11.111 -4.621 -0.175 1.00 0.00 O ATOM 601 CB TYR A 42 -10.333 -1.614 1.298 1.00 0.00 C ATOM 602 CG TYR A 42 -10.787 -0.648 2.370 1.00 0.00 C ATOM 603 CD1 TYR A 42 -11.415 0.545 2.037 1.00 0.00 C ATOM 604 CD2 TYR A 42 -10.588 -0.931 3.716 1.00 0.00 C ATOM 605 CE1 TYR A 42 -11.830 1.430 3.013 1.00 0.00 C ATOM 606 CE2 TYR A 42 -11.002 -0.053 4.699 1.00 0.00 C ATOM 607 CZ TYR A 42 -11.621 1.127 4.343 1.00 0.00 C ATOM 608 OH TYR A 42 -12.035 2.005 5.318 1.00 0.00 O ATOM 0 H TYR A 42 -11.760 -3.344 2.501 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.121 -1.702 0.109 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -9.623 -2.318 1.732 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -9.800 -1.061 0.524 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -11.582 0.785 0.997 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -10.101 -1.853 3.998 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -12.316 2.354 2.737 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -10.842 -0.289 5.741 1.00 0.00 H new ATOM 0 HH TYR A 42 -11.814 1.642 6.201 1.00 0.00 H new ATOM 618 N PHE A 43 -10.230 -2.921 -1.358 1.00 0.00 N ATOM 619 CA PHE A 43 -9.644 -3.787 -2.374 1.00 0.00 C ATOM 620 C PHE A 43 -8.654 -3.015 -3.241 1.00 0.00 C ATOM 621 O PHE A 43 -8.552 -1.792 -3.148 1.00 0.00 O ATOM 622 CB PHE A 43 -10.741 -4.395 -3.250 1.00 0.00 C ATOM 623 CG PHE A 43 -11.830 -3.425 -3.608 1.00 0.00 C ATOM 624 CD1 PHE A 43 -12.834 -3.126 -2.701 1.00 0.00 C ATOM 625 CD2 PHE A 43 -11.849 -2.811 -4.850 1.00 0.00 C ATOM 626 CE1 PHE A 43 -13.838 -2.234 -3.028 1.00 0.00 C ATOM 627 CE2 PHE A 43 -12.850 -1.918 -5.182 1.00 0.00 C ATOM 628 CZ PHE A 43 -13.845 -1.628 -4.270 1.00 0.00 C ATOM 0 H PHE A 43 -10.063 -1.926 -1.505 1.00 0.00 H new ATOM 0 HA PHE A 43 -9.107 -4.589 -1.867 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -10.292 -4.779 -4.166 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.180 -5.246 -2.729 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -12.832 -3.595 -1.728 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -11.072 -3.033 -5.567 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -14.616 -2.011 -2.313 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -12.854 -1.447 -6.154 1.00 0.00 H new ATOM 0 HZ PHE A 43 -14.627 -0.929 -4.527 1.00 0.00 H new ATOM 638 N GLY A 44 -7.924 -3.740 -4.084 1.00 0.00 N ATOM 639 CA GLY A 44 -6.951 -3.107 -4.955 1.00 0.00 C ATOM 640 C GLY A 44 -5.569 -3.047 -4.334 1.00 0.00 C ATOM 641 O GLY A 44 -5.164 -3.963 -3.619 1.00 0.00 O ATOM 0 H GLY A 44 -7.989 -4.753 -4.179 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.900 -3.655 -5.896 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.284 -2.096 -5.192 1.00 0.00 H new ATOM 645 N GLU A 45 -4.845 -1.967 -4.609 1.00 0.00 N ATOM 646 CA GLU A 45 -3.500 -1.794 -4.074 1.00 0.00 C ATOM 647 C GLU A 45 -3.503 -0.820 -2.899 1.00 0.00 C ATOM 648 O GLU A 45 -3.222 -1.201 -1.763 1.00 0.00 O ATOM 649 CB GLU A 45 -2.553 -1.290 -5.165 1.00 0.00 C ATOM 650 CG GLU A 45 -1.084 -1.504 -4.843 1.00 0.00 C ATOM 651 CD GLU A 45 -0.175 -1.161 -6.008 1.00 0.00 C ATOM 652 OE1 GLU A 45 -0.362 -1.743 -7.097 1.00 0.00 O ATOM 653 OE2 GLU A 45 0.722 -0.311 -5.831 1.00 0.00 O ATOM 0 H GLU A 45 -5.167 -1.199 -5.199 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.151 -2.764 -3.720 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.789 -1.797 -6.101 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.730 -0.226 -5.325 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -0.812 -0.893 -3.982 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.926 -2.544 -4.558 1.00 0.00 H new ATOM 660 N ARG A 46 -3.822 0.438 -3.182 1.00 0.00 N ATOM 661 CA ARG A 46 -3.860 1.468 -2.151 1.00 0.00 C ATOM 662 C ARG A 46 -4.973 1.188 -1.145 1.00 0.00 C ATOM 663 O ARG A 46 -4.857 1.522 0.035 1.00 0.00 O ATOM 664 CB ARG A 46 -4.063 2.846 -2.782 1.00 0.00 C ATOM 665 CG ARG A 46 -2.765 3.541 -3.159 1.00 0.00 C ATOM 666 CD ARG A 46 -2.932 5.052 -3.198 1.00 0.00 C ATOM 667 NE ARG A 46 -3.338 5.523 -4.519 1.00 0.00 N ATOM 668 CZ ARG A 46 -4.599 5.549 -4.935 1.00 0.00 C ATOM 669 NH1 ARG A 46 -5.572 5.131 -4.138 1.00 0.00 N ATOM 670 NH2 ARG A 46 -4.889 5.992 -6.152 1.00 0.00 N ATOM 0 H ARG A 46 -4.058 0.769 -4.117 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.905 1.455 -1.625 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.681 2.740 -3.674 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.614 3.478 -2.085 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -1.989 3.278 -2.441 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -2.431 3.186 -4.134 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.676 5.354 -2.461 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -1.993 5.528 -2.916 1.00 0.00 H new ATOM 0 HE ARG A 46 -2.613 5.850 -5.158 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.353 4.788 -3.203 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -6.540 5.152 -4.460 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.143 6.313 -6.769 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -5.858 6.011 -6.470 1.00 0.00 H new ATOM 684 N CYS A 47 -6.052 0.575 -1.620 1.00 0.00 N ATOM 685 CA CYS A 47 -7.187 0.251 -0.764 1.00 0.00 C ATOM 686 C CYS A 47 -7.905 1.519 -0.310 1.00 0.00 C ATOM 687 O CYS A 47 -8.153 1.712 0.880 1.00 0.00 O ATOM 688 CB CYS A 47 -6.722 -0.549 0.454 1.00 0.00 C ATOM 689 SG CYS A 47 -5.346 -1.693 0.112 1.00 0.00 S ATOM 0 H CYS A 47 -6.164 0.293 -2.594 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.885 -0.354 -1.342 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.417 0.146 1.236 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -7.565 -1.119 0.845 1.00 0.00 H new ATOM 694 N GLY A 48 -8.236 2.380 -1.267 1.00 0.00 N ATOM 695 CA GLY A 48 -8.922 3.618 -0.946 1.00 0.00 C ATOM 696 C GLY A 48 -10.430 3.484 -1.030 1.00 0.00 C ATOM 697 O GLY A 48 -11.161 4.180 -0.326 1.00 0.00 O ATOM 0 H GLY A 48 -8.041 2.243 -2.259 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -8.644 3.934 0.060 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -8.591 4.401 -1.629 1.00 0.00 H new ATOM 701 N GLU A 49 -10.896 2.588 -1.894 1.00 0.00 N ATOM 702 CA GLU A 49 -12.327 2.367 -2.068 1.00 0.00 C ATOM 703 C GLU A 49 -12.789 1.144 -1.281 1.00 0.00 C ATOM 704 O GLU A 49 -12.075 0.146 -1.188 1.00 0.00 O ATOM 705 CB GLU A 49 -12.661 2.190 -3.551 1.00 0.00 C ATOM 706 CG GLU A 49 -12.384 3.426 -4.389 1.00 0.00 C ATOM 707 CD GLU A 49 -13.550 4.395 -4.403 1.00 0.00 C ATOM 708 OE1 GLU A 49 -14.594 4.058 -5.000 1.00 0.00 O ATOM 709 OE2 GLU A 49 -13.420 5.490 -3.817 1.00 0.00 O ATOM 0 H GLU A 49 -10.304 2.004 -2.484 1.00 0.00 H new ATOM 0 HA GLU A 49 -12.853 3.242 -1.686 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -12.083 1.355 -3.948 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -13.713 1.924 -3.648 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -11.500 3.933 -4.001 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -12.155 3.124 -5.411 1.00 0.00 H new ATOM 716 N LYS A 50 -13.988 1.231 -0.716 1.00 0.00 N ATOM 717 CA LYS A 50 -14.548 0.132 0.063 1.00 0.00 C ATOM 718 C LYS A 50 -15.846 -0.370 -0.561 1.00 0.00 C ATOM 719 O LYS A 50 -16.695 -0.941 0.124 1.00 0.00 O ATOM 720 CB LYS A 50 -14.802 0.580 1.504 1.00 0.00 C ATOM 721 CG LYS A 50 -16.010 1.489 1.655 1.00 0.00 C ATOM 722 CD LYS A 50 -15.627 2.952 1.517 1.00 0.00 C ATOM 723 CE LYS A 50 -15.112 3.520 2.831 1.00 0.00 C ATOM 724 NZ LYS A 50 -14.630 4.921 2.679 1.00 0.00 N ATOM 0 H LYS A 50 -14.591 2.051 -0.783 1.00 0.00 H new ATOM 0 HA LYS A 50 -13.826 -0.685 0.065 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -14.940 -0.301 2.130 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -13.918 1.099 1.875 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -16.755 1.234 0.901 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -16.472 1.323 2.628 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -14.861 3.058 0.749 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -16.492 3.526 1.186 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -15.907 3.488 3.577 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -14.300 2.895 3.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -14.287 5.272 3.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -13.855 4.948 1.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -15.411 5.523 2.348 1.00 0.00 H new