USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 352 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 26 GLN : amide:sc= -5.59! C(o=-12!,f=-22!) USER MOD Set 1.2: A 55 GLN : amide:sc= -6.04! C(o=-12!,f=-11!) USER MOD Set 2.1: A 21 ASN : amide:sc= -6.43! C(o=-9.4!,f=-2.6!) USER MOD Set 2.2: A 52 ASN : amide:sc= -3! C(o=-9.4!,f=-4.4!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.297 USER MOD Single : A 18 ASN : amide:sc= -2.67! C(o=-2.7!,f=-2.4!) USER MOD Single : A 23 ASN : amide:sc= -2.89! K(o=-2.9!,f=0.0089) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 72:sc= 0.673 USER MOD Single : A 39 SER OG : rot -39:sc= 0.0841 USER MOD Single : A 40 GLN : amide:sc= -0.506 X(o=-0.51,f=-0.066) USER MOD Single : A 41 SER OG : rot 180:sc= -0.0691 USER MOD Single : A 43 ASN : amide:sc= -0.0453 K(o=-0.045,f=-1.4!) USER MOD Single : A 49 LYS NZ :NH3+ 147:sc= -4.52! (180deg=-7.03!) USER MOD Single : A 50 LYS NZ :NH3+ 178:sc= 1.19 (180deg=1.15) USER MOD ----------------------------------------------------------------- ATOM 164 N TRP A 11 7.359 -3.072 2.217 1.00 0.00 N ATOM 165 CA TRP A 11 7.610 -2.494 0.909 1.00 0.00 C ATOM 166 C TRP A 11 6.456 -1.609 0.452 1.00 0.00 C ATOM 167 O TRP A 11 6.649 -0.476 0.035 1.00 0.00 O ATOM 168 CB TRP A 11 7.783 -3.647 -0.093 1.00 0.00 C ATOM 169 CG TRP A 11 8.395 -3.159 -1.344 1.00 0.00 C ATOM 170 CD1 TRP A 11 9.712 -3.008 -1.523 1.00 0.00 C ATOM 171 CD2 TRP A 11 7.752 -2.784 -2.590 1.00 0.00 C ATOM 172 NE1 TRP A 11 9.931 -2.512 -2.797 1.00 0.00 N ATOM 173 CE2 TRP A 11 8.749 -2.373 -3.499 1.00 0.00 C ATOM 174 CE3 TRP A 11 6.411 -2.750 -3.010 1.00 0.00 C ATOM 175 CZ2 TRP A 11 8.432 -1.942 -4.786 1.00 0.00 C ATOM 176 CZ3 TRP A 11 6.085 -2.322 -4.307 1.00 0.00 C ATOM 177 CH2 TRP A 11 7.095 -1.919 -5.193 1.00 0.00 C ATOM 0 HA TRP A 11 8.504 -1.873 0.964 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.408 -4.426 0.344 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.814 -4.098 -0.307 1.00 0.00 H new ATOM 0 HD1 TRP A 11 10.477 -3.235 -0.795 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.851 -2.278 -3.171 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.628 -3.055 -2.332 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 9.213 -1.628 -5.463 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.053 -2.303 -4.624 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.840 -1.591 -6.190 1.00 0.00 H new ATOM 188 N ALA A 12 5.258 -2.149 0.498 1.00 0.00 N ATOM 189 CA ALA A 12 4.095 -1.407 0.046 1.00 0.00 C ATOM 190 C ALA A 12 3.732 -0.228 0.942 1.00 0.00 C ATOM 191 O ALA A 12 3.176 0.752 0.469 1.00 0.00 O ATOM 192 CB ALA A 12 2.900 -2.327 -0.064 1.00 0.00 C ATOM 0 H ALA A 12 5.061 -3.090 0.840 1.00 0.00 H new ATOM 0 HA ALA A 12 4.363 -0.999 -0.928 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.034 -1.759 -0.404 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.117 -3.121 -0.779 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.687 -2.765 0.911 1.00 0.00 H new ATOM 198 N THR A 13 3.988 -0.335 2.236 1.00 0.00 N ATOM 199 CA THR A 13 3.583 0.735 3.147 1.00 0.00 C ATOM 200 C THR A 13 4.207 2.059 2.762 1.00 0.00 C ATOM 201 O THR A 13 3.497 3.056 2.638 1.00 0.00 O ATOM 202 CB THR A 13 3.964 0.385 4.595 1.00 0.00 C ATOM 203 OG1 THR A 13 3.351 -0.845 4.960 1.00 0.00 O ATOM 204 CG2 THR A 13 3.503 1.502 5.547 1.00 0.00 C ATOM 0 H THR A 13 4.460 -1.126 2.674 1.00 0.00 H new ATOM 0 HA THR A 13 2.500 0.833 3.073 1.00 0.00 H new ATOM 0 HB THR A 13 5.047 0.287 4.668 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.594 -1.071 5.882 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.778 1.245 6.570 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.983 2.440 5.267 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.421 1.614 5.479 1.00 0.00 H new ATOM 212 N TRP A 14 5.511 2.067 2.537 1.00 0.00 N ATOM 213 CA TRP A 14 6.177 3.291 2.133 1.00 0.00 C ATOM 214 C TRP A 14 5.773 3.652 0.676 1.00 0.00 C ATOM 215 O TRP A 14 5.586 4.829 0.366 1.00 0.00 O ATOM 216 CB TRP A 14 7.703 3.156 2.337 1.00 0.00 C ATOM 217 CG TRP A 14 8.382 3.357 1.040 1.00 0.00 C ATOM 218 CD1 TRP A 14 8.630 4.542 0.442 1.00 0.00 C ATOM 219 CD2 TRP A 14 8.829 2.340 0.149 1.00 0.00 C ATOM 220 NE1 TRP A 14 9.181 4.293 -0.797 1.00 0.00 N ATOM 221 CE2 TRP A 14 9.323 2.941 -1.016 1.00 0.00 C ATOM 222 CE3 TRP A 14 8.841 0.956 0.246 1.00 0.00 C ATOM 223 CZ2 TRP A 14 9.802 2.182 -2.060 1.00 0.00 C ATOM 224 CZ3 TRP A 14 9.326 0.186 -0.799 1.00 0.00 C ATOM 225 CH2 TRP A 14 9.800 0.794 -1.954 1.00 0.00 C ATOM 0 H TRP A 14 6.120 1.253 2.626 1.00 0.00 H new ATOM 0 HA TRP A 14 5.857 4.123 2.760 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.052 3.891 3.062 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.943 2.172 2.739 1.00 0.00 H new ATOM 0 HD1 TRP A 14 8.431 5.517 0.862 1.00 0.00 H new ATOM 0 HE1 TRP A 14 9.449 5.016 -1.465 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.471 0.477 1.140 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.176 2.659 -2.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 9.335 -0.891 -0.715 1.00 0.00 H new ATOM 0 HH2 TRP A 14 10.167 0.190 -2.770 1.00 0.00 H new ATOM 236 N GLU A 15 5.637 2.634 -0.214 1.00 0.00 N ATOM 237 CA GLU A 15 5.261 2.882 -1.616 1.00 0.00 C ATOM 238 C GLU A 15 3.935 3.625 -1.714 1.00 0.00 C ATOM 239 O GLU A 15 3.802 4.614 -2.438 1.00 0.00 O ATOM 240 CB GLU A 15 5.033 1.532 -2.289 1.00 0.00 C ATOM 241 CG GLU A 15 6.342 0.817 -2.594 1.00 0.00 C ATOM 242 CD GLU A 15 6.778 1.081 -4.041 1.00 0.00 C ATOM 243 OE1 GLU A 15 5.969 0.876 -4.935 1.00 0.00 O ATOM 244 OE2 GLU A 15 7.911 1.480 -4.236 1.00 0.00 O ATOM 0 H GLU A 15 5.781 1.651 0.017 1.00 0.00 H new ATOM 0 HA GLU A 15 6.054 3.469 -2.079 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.419 0.904 -1.643 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.476 1.678 -3.214 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.117 1.157 -1.907 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.223 -0.255 -2.434 1.00 0.00 H new ATOM 251 N ILE A 16 2.972 3.123 -0.975 1.00 0.00 N ATOM 252 CA ILE A 16 1.631 3.685 -0.927 1.00 0.00 C ATOM 253 C ILE A 16 1.683 5.051 -0.275 1.00 0.00 C ATOM 254 O ILE A 16 1.030 5.994 -0.709 1.00 0.00 O ATOM 255 CB ILE A 16 0.788 2.683 -0.142 1.00 0.00 C ATOM 256 CG1 ILE A 16 0.819 1.382 -0.948 1.00 0.00 C ATOM 257 CG2 ILE A 16 -0.670 3.153 0.052 1.00 0.00 C ATOM 258 CD1 ILE A 16 0.147 0.283 -0.151 1.00 0.00 C ATOM 0 H ILE A 16 3.094 2.303 -0.381 1.00 0.00 H new ATOM 0 HA ILE A 16 1.194 3.837 -1.914 1.00 0.00 H new ATOM 0 HB ILE A 16 1.196 2.562 0.862 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.309 1.519 -1.902 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.849 1.105 -1.174 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.222 2.402 0.616 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.679 4.096 0.598 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.140 3.293 -0.922 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.167 -0.645 -0.722 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.676 0.141 0.791 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.887 0.561 0.052 1.00 0.00 H new ATOM 270 N PHE A 17 2.503 5.138 0.751 1.00 0.00 N ATOM 271 CA PHE A 17 2.699 6.393 1.471 1.00 0.00 C ATOM 272 C PHE A 17 3.362 7.459 0.591 1.00 0.00 C ATOM 273 O PHE A 17 3.293 8.649 0.904 1.00 0.00 O ATOM 274 CB PHE A 17 3.586 6.148 2.694 1.00 0.00 C ATOM 275 CG PHE A 17 2.776 6.085 3.974 1.00 0.00 C ATOM 276 CD1 PHE A 17 1.686 6.951 4.192 1.00 0.00 C ATOM 277 CD2 PHE A 17 3.133 5.154 4.956 1.00 0.00 C ATOM 278 CE1 PHE A 17 0.967 6.870 5.390 1.00 0.00 C ATOM 279 CE2 PHE A 17 2.417 5.081 6.151 1.00 0.00 C ATOM 280 CZ PHE A 17 1.333 5.938 6.371 1.00 0.00 C ATOM 0 H PHE A 17 3.049 4.356 1.111 1.00 0.00 H new ATOM 0 HA PHE A 17 1.716 6.756 1.771 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.134 5.215 2.564 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.326 6.944 2.771 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.407 7.673 3.439 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.967 4.489 4.788 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.127 7.528 5.559 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.699 4.363 6.907 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.779 5.881 7.296 1.00 0.00 H new ATOM 290 N ASN A 18 4.000 7.032 -0.501 1.00 0.00 N ATOM 291 CA ASN A 18 4.672 7.968 -1.405 1.00 0.00 C ATOM 292 C ASN A 18 3.685 8.552 -2.402 1.00 0.00 C ATOM 293 O ASN A 18 4.080 9.157 -3.403 1.00 0.00 O ATOM 294 CB ASN A 18 5.821 7.272 -2.151 1.00 0.00 C ATOM 295 CG ASN A 18 7.009 7.042 -1.220 1.00 0.00 C ATOM 296 OD1 ASN A 18 6.914 7.249 -0.009 1.00 0.00 O ATOM 297 ND2 ASN A 18 8.140 6.638 -1.724 1.00 0.00 N ATOM 0 H ASN A 18 4.065 6.053 -0.779 1.00 0.00 H new ATOM 0 HA ASN A 18 5.085 8.779 -0.805 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.476 6.318 -2.551 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.131 7.881 -3.000 1.00 0.00 H new ATOM 0 HD21 ASN A 18 8.946 6.493 -1.116 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.219 6.466 -2.726 1.00 0.00 H new ATOM 304 N LEU A 19 2.397 8.380 -2.116 1.00 0.00 N ATOM 305 CA LEU A 19 1.366 8.898 -2.981 1.00 0.00 C ATOM 306 C LEU A 19 1.044 10.319 -2.586 1.00 0.00 C ATOM 307 O LEU A 19 0.702 10.579 -1.428 1.00 0.00 O ATOM 308 CB LEU A 19 0.118 8.032 -2.894 1.00 0.00 C ATOM 309 CG LEU A 19 0.345 6.711 -3.640 1.00 0.00 C ATOM 310 CD1 LEU A 19 -0.982 5.992 -3.855 1.00 0.00 C ATOM 311 CD2 LEU A 19 0.988 6.981 -4.992 1.00 0.00 C ATOM 0 H LEU A 19 2.053 7.886 -1.292 1.00 0.00 H new ATOM 0 HA LEU A 19 1.723 8.884 -4.011 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.125 7.833 -1.850 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.733 8.561 -3.324 1.00 0.00 H new ATOM 0 HG LEU A 19 1.004 6.084 -3.039 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.807 5.056 -4.385 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.442 5.781 -2.890 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.647 6.624 -4.444 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.146 6.038 -5.515 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.333 7.620 -5.585 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.946 7.479 -4.846 1.00 0.00 H new ATOM 323 N PRO A 20 1.179 11.254 -3.495 1.00 0.00 N ATOM 324 CA PRO A 20 0.932 12.669 -3.182 1.00 0.00 C ATOM 325 C PRO A 20 -0.547 13.048 -3.081 1.00 0.00 C ATOM 326 O PRO A 20 -0.853 14.236 -2.950 1.00 0.00 O ATOM 327 CB PRO A 20 1.609 13.450 -4.325 1.00 0.00 C ATOM 328 CG PRO A 20 2.203 12.437 -5.251 1.00 0.00 C ATOM 329 CD PRO A 20 1.578 11.089 -4.902 1.00 0.00 C ATOM 0 HA PRO A 20 1.331 12.900 -2.194 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.884 14.074 -4.849 1.00 0.00 H new ATOM 0 HB3 PRO A 20 2.379 14.115 -3.935 1.00 0.00 H new ATOM 0 HG2 PRO A 20 2.000 12.698 -6.289 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.286 12.400 -5.138 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.722 10.866 -5.539 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.289 10.272 -5.025 1.00 0.00 H new ATOM 337 N ASN A 21 -1.471 12.074 -3.162 1.00 0.00 N ATOM 338 CA ASN A 21 -2.882 12.406 -3.099 1.00 0.00 C ATOM 339 C ASN A 21 -3.606 11.601 -2.018 1.00 0.00 C ATOM 340 O ASN A 21 -4.796 11.804 -1.797 1.00 0.00 O ATOM 341 CB ASN A 21 -3.495 12.166 -4.480 1.00 0.00 C ATOM 342 CG ASN A 21 -2.803 13.042 -5.527 1.00 0.00 C ATOM 343 OD1 ASN A 21 -2.542 14.219 -5.283 1.00 0.00 O ATOM 344 ND2 ASN A 21 -2.498 12.536 -6.685 1.00 0.00 N ATOM 0 H ASN A 21 -1.263 11.081 -3.268 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.995 13.455 -2.824 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.396 11.115 -4.752 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.562 12.390 -4.456 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.043 13.115 -7.391 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.714 11.560 -6.888 1.00 0.00 H new ATOM 351 N LEU A 22 -2.884 10.703 -1.331 1.00 0.00 N ATOM 352 CA LEU A 22 -3.486 9.898 -0.271 1.00 0.00 C ATOM 353 C LEU A 22 -3.648 10.659 1.031 1.00 0.00 C ATOM 354 O LEU A 22 -3.040 11.707 1.259 1.00 0.00 O ATOM 355 CB LEU A 22 -2.612 8.693 0.067 1.00 0.00 C ATOM 356 CG LEU A 22 -2.615 7.649 -1.042 1.00 0.00 C ATOM 357 CD1 LEU A 22 -1.844 6.405 -0.565 1.00 0.00 C ATOM 358 CD2 LEU A 22 -4.050 7.251 -1.372 1.00 0.00 C ATOM 0 H LEU A 22 -1.893 10.521 -1.492 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.460 9.606 -0.664 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.590 9.027 0.246 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.966 8.238 0.992 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.141 8.064 -1.931 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.842 5.653 -1.354 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.817 6.683 -0.326 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.326 5.997 0.324 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.047 6.504 -2.166 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.526 6.835 -0.484 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.604 8.129 -1.702 1.00 0.00 H new ATOM 370 N ASN A 23 -4.431 10.035 1.899 1.00 0.00 N ATOM 371 CA ASN A 23 -4.678 10.511 3.240 1.00 0.00 C ATOM 372 C ASN A 23 -4.260 9.385 4.182 1.00 0.00 C ATOM 373 O ASN A 23 -4.341 8.211 3.809 1.00 0.00 O ATOM 374 CB ASN A 23 -6.163 10.836 3.424 1.00 0.00 C ATOM 375 CG ASN A 23 -6.384 11.526 4.765 1.00 0.00 C ATOM 376 OD1 ASN A 23 -6.113 12.717 4.907 1.00 0.00 O ATOM 377 ND2 ASN A 23 -6.854 10.840 5.766 1.00 0.00 N ATOM 0 H ASN A 23 -4.919 9.167 1.680 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.118 11.423 3.444 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.506 11.480 2.614 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.753 9.921 3.375 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.998 11.290 6.670 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.078 9.852 5.647 1.00 0.00 H new ATOM 384 N GLY A 24 -3.802 9.732 5.383 1.00 0.00 N ATOM 385 CA GLY A 24 -3.365 8.726 6.354 1.00 0.00 C ATOM 386 C GLY A 24 -4.373 7.583 6.462 1.00 0.00 C ATOM 387 O GLY A 24 -4.001 6.449 6.751 1.00 0.00 O ATOM 0 H GLY A 24 -3.723 10.696 5.708 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.394 8.330 6.058 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.235 9.193 7.331 1.00 0.00 H new ATOM 391 N VAL A 25 -5.646 7.894 6.208 1.00 0.00 N ATOM 392 CA VAL A 25 -6.707 6.893 6.262 1.00 0.00 C ATOM 393 C VAL A 25 -6.585 5.903 5.100 1.00 0.00 C ATOM 394 O VAL A 25 -6.607 4.691 5.313 1.00 0.00 O ATOM 395 CB VAL A 25 -8.073 7.589 6.212 1.00 0.00 C ATOM 396 CG1 VAL A 25 -9.187 6.535 6.169 1.00 0.00 C ATOM 397 CG2 VAL A 25 -8.244 8.452 7.469 1.00 0.00 C ATOM 0 H VAL A 25 -5.964 8.832 5.963 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.612 6.338 7.195 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.130 8.214 5.321 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.157 7.032 6.134 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.065 5.913 5.282 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.132 5.911 7.061 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.213 8.950 7.440 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.188 7.820 8.355 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.453 9.201 7.507 1.00 0.00 H new ATOM 407 N GLN A 26 -6.464 6.430 3.877 1.00 0.00 N ATOM 408 CA GLN A 26 -6.351 5.604 2.685 1.00 0.00 C ATOM 409 C GLN A 26 -5.089 4.779 2.708 1.00 0.00 C ATOM 410 O GLN A 26 -5.120 3.578 2.438 1.00 0.00 O ATOM 411 CB GLN A 26 -6.341 6.527 1.489 1.00 0.00 C ATOM 412 CG GLN A 26 -7.694 7.218 1.438 1.00 0.00 C ATOM 413 CD GLN A 26 -7.631 8.452 0.575 1.00 0.00 C ATOM 414 OE1 GLN A 26 -6.616 9.145 0.541 1.00 0.00 O ATOM 415 NE2 GLN A 26 -8.673 8.771 -0.113 1.00 0.00 N ATOM 0 H GLN A 26 -6.442 7.433 3.693 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.191 4.911 2.638 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.539 7.260 1.576 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.162 5.966 0.572 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.444 6.531 1.045 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.007 7.489 2.446 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.508 8.186 -0.075 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.663 9.608 -0.696 1.00 0.00 H new ATOM 424 N VAL A 27 -3.984 5.427 3.047 1.00 0.00 N ATOM 425 CA VAL A 27 -2.713 4.736 3.113 1.00 0.00 C ATOM 426 C VAL A 27 -2.818 3.611 4.127 1.00 0.00 C ATOM 427 O VAL A 27 -2.499 2.460 3.828 1.00 0.00 O ATOM 428 CB VAL A 27 -1.597 5.698 3.524 1.00 0.00 C ATOM 429 CG1 VAL A 27 -0.263 4.955 3.427 1.00 0.00 C ATOM 430 CG2 VAL A 27 -1.586 6.921 2.596 1.00 0.00 C ATOM 0 H VAL A 27 -3.945 6.420 3.278 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.473 4.333 2.129 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.760 6.044 4.545 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.548 5.624 3.716 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.277 4.093 4.094 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.108 4.619 2.402 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.788 7.599 2.897 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.418 6.597 1.569 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.544 7.436 2.662 1.00 0.00 H new ATOM 440 N LYS A 28 -3.317 3.961 5.312 1.00 0.00 N ATOM 441 CA LYS A 28 -3.514 2.991 6.376 1.00 0.00 C ATOM 442 C LYS A 28 -4.402 1.866 5.875 1.00 0.00 C ATOM 443 O LYS A 28 -4.219 0.724 6.253 1.00 0.00 O ATOM 444 CB LYS A 28 -4.149 3.659 7.604 1.00 0.00 C ATOM 445 CG LYS A 28 -4.239 2.652 8.758 1.00 0.00 C ATOM 446 CD LYS A 28 -4.879 3.319 9.980 1.00 0.00 C ATOM 447 CE LYS A 28 -4.810 2.365 11.175 1.00 0.00 C ATOM 448 NZ LYS A 28 -5.353 3.045 12.386 1.00 0.00 N ATOM 0 H LYS A 28 -3.591 4.913 5.555 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.546 2.585 6.670 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.555 4.521 7.908 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.143 4.029 7.354 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.829 1.788 8.453 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.244 2.286 9.012 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.361 4.249 10.213 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.916 3.577 9.766 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.382 1.461 10.966 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.779 2.057 11.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.306 2.397 13.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.790 3.895 12.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.342 3.317 12.217 1.00 0.00 H new ATOM 462 N ALA A 29 -5.362 2.215 5.019 1.00 0.00 N ATOM 463 CA ALA A 29 -6.287 1.245 4.454 1.00 0.00 C ATOM 464 C ALA A 29 -5.558 0.253 3.559 1.00 0.00 C ATOM 465 O ALA A 29 -5.858 -0.943 3.575 1.00 0.00 O ATOM 466 CB ALA A 29 -7.352 1.970 3.627 1.00 0.00 C ATOM 0 H ALA A 29 -5.516 3.172 4.702 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.753 0.702 5.276 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.044 1.241 3.205 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.900 2.662 4.266 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.872 2.524 2.820 1.00 0.00 H new ATOM 472 N PHE A 30 -4.601 0.754 2.776 1.00 0.00 N ATOM 473 CA PHE A 30 -3.853 -0.091 1.890 1.00 0.00 C ATOM 474 C PHE A 30 -2.892 -0.931 2.701 1.00 0.00 C ATOM 475 O PHE A 30 -2.763 -2.136 2.485 1.00 0.00 O ATOM 476 CB PHE A 30 -3.169 0.779 0.842 1.00 0.00 C ATOM 477 CG PHE A 30 -4.255 1.504 0.066 1.00 0.00 C ATOM 478 CD1 PHE A 30 -5.326 0.772 -0.471 1.00 0.00 C ATOM 479 CD2 PHE A 30 -4.226 2.898 -0.086 1.00 0.00 C ATOM 480 CE1 PHE A 30 -6.349 1.425 -1.146 1.00 0.00 C ATOM 481 CE2 PHE A 30 -5.252 3.542 -0.769 1.00 0.00 C ATOM 482 CZ PHE A 30 -6.311 2.805 -1.296 1.00 0.00 C ATOM 0 H PHE A 30 -4.338 1.739 2.749 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.500 -0.786 1.354 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.496 1.493 1.317 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.564 0.168 0.173 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.354 -0.302 -0.359 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.408 3.470 0.327 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.174 0.860 -1.554 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.228 4.615 -0.891 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.106 3.310 -1.824 1.00 0.00 H new ATOM 492 N ILE A 31 -2.279 -0.289 3.682 1.00 0.00 N ATOM 493 CA ILE A 31 -1.385 -0.967 4.599 1.00 0.00 C ATOM 494 C ILE A 31 -2.188 -1.934 5.463 1.00 0.00 C ATOM 495 O ILE A 31 -1.711 -3.013 5.821 1.00 0.00 O ATOM 496 CB ILE A 31 -0.623 0.069 5.420 1.00 0.00 C ATOM 497 CG1 ILE A 31 0.341 0.782 4.470 1.00 0.00 C ATOM 498 CG2 ILE A 31 0.179 -0.596 6.547 1.00 0.00 C ATOM 499 CD1 ILE A 31 0.439 2.248 4.833 1.00 0.00 C ATOM 0 H ILE A 31 -2.387 0.709 3.862 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.645 -1.556 4.057 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.326 0.765 5.877 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.326 0.319 4.524 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.005 0.676 3.442 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.711 0.168 7.114 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.500 -1.133 7.209 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.897 -1.296 6.119 1.00 0.00 H new ATOM 0 HD11 ILE A 31 1.128 2.747 4.151 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.546 2.709 4.755 1.00 0.00 H new ATOM 0 HD13 ILE A 31 0.806 2.346 5.855 1.00 0.00 H new ATOM 511 N ASP A 32 -3.431 -1.550 5.770 1.00 0.00 N ATOM 512 CA ASP A 32 -4.310 -2.419 6.556 1.00 0.00 C ATOM 513 C ASP A 32 -4.492 -3.730 5.798 1.00 0.00 C ATOM 514 O ASP A 32 -4.575 -4.802 6.389 1.00 0.00 O ATOM 515 CB ASP A 32 -5.677 -1.760 6.791 1.00 0.00 C ATOM 516 CG ASP A 32 -6.526 -2.629 7.718 1.00 0.00 C ATOM 517 OD1 ASP A 32 -7.236 -3.483 7.214 1.00 0.00 O ATOM 518 OD2 ASP A 32 -6.450 -2.427 8.919 1.00 0.00 O ATOM 0 H ASP A 32 -3.845 -0.660 5.492 1.00 0.00 H new ATOM 0 HA ASP A 32 -3.857 -2.599 7.531 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -5.542 -0.771 7.229 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.190 -1.620 5.840 1.00 0.00 H new ATOM 523 N SER A 33 -4.531 -3.612 4.470 1.00 0.00 N ATOM 524 CA SER A 33 -4.669 -4.768 3.595 1.00 0.00 C ATOM 525 C SER A 33 -3.339 -5.528 3.509 1.00 0.00 C ATOM 526 O SER A 33 -3.326 -6.740 3.294 1.00 0.00 O ATOM 527 CB SER A 33 -5.110 -4.317 2.202 1.00 0.00 C ATOM 528 OG SER A 33 -6.298 -3.543 2.311 1.00 0.00 O ATOM 0 H SER A 33 -4.468 -2.720 3.978 1.00 0.00 H new ATOM 0 HA SER A 33 -5.426 -5.435 4.007 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.322 -3.729 1.731 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.285 -5.184 1.565 1.00 0.00 H new ATOM 0 HG SER A 33 -6.084 -2.668 2.698 1.00 0.00 H new ATOM 534 N LEU A 34 -2.222 -4.797 3.666 1.00 0.00 N ATOM 535 CA LEU A 34 -0.885 -5.406 3.595 1.00 0.00 C ATOM 536 C LEU A 34 -0.739 -6.512 4.634 1.00 0.00 C ATOM 537 O LEU A 34 -0.361 -7.635 4.315 1.00 0.00 O ATOM 538 CB LEU A 34 0.207 -4.344 3.898 1.00 0.00 C ATOM 539 CG LEU A 34 1.106 -4.018 2.696 1.00 0.00 C ATOM 540 CD1 LEU A 34 1.329 -5.241 1.809 1.00 0.00 C ATOM 541 CD2 LEU A 34 0.459 -2.881 1.909 1.00 0.00 C ATOM 0 H LEU A 34 -2.219 -3.792 3.841 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.765 -5.811 2.590 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.275 -3.428 4.238 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.829 -4.700 4.719 1.00 0.00 H new ATOM 0 HG LEU A 34 2.089 -3.712 3.053 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.970 -4.970 0.970 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.807 -6.030 2.390 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.370 -5.597 1.433 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.082 -2.633 1.050 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.527 -3.192 1.565 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.360 -2.005 2.550 1.00 0.00 H new ATOM 553 N ARG A 35 -1.040 -6.169 5.880 1.00 0.00 N ATOM 554 CA ARG A 35 -0.944 -7.124 6.984 1.00 0.00 C ATOM 555 C ARG A 35 -1.933 -8.268 6.780 1.00 0.00 C ATOM 556 O ARG A 35 -1.628 -9.426 7.074 1.00 0.00 O ATOM 557 CB ARG A 35 -1.199 -6.415 8.326 1.00 0.00 C ATOM 558 CG ARG A 35 -2.560 -5.711 8.298 1.00 0.00 C ATOM 559 CD ARG A 35 -2.716 -4.813 9.527 1.00 0.00 C ATOM 560 NE ARG A 35 -4.067 -4.255 9.570 1.00 0.00 N ATOM 561 CZ ARG A 35 -5.109 -4.989 9.947 1.00 0.00 C ATOM 562 NH1 ARG A 35 -5.210 -5.394 11.179 1.00 0.00 N ATOM 563 NH2 ARG A 35 -6.029 -5.300 9.083 1.00 0.00 N ATOM 0 H ARG A 35 -1.353 -5.238 6.154 1.00 0.00 H new ATOM 0 HA ARG A 35 0.063 -7.541 7.003 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.172 -7.139 9.140 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.409 -5.689 8.519 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.651 -5.115 7.390 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.360 -6.451 8.275 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.521 -5.386 10.434 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.982 -4.008 9.495 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.213 -3.281 9.305 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.489 -5.148 11.857 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.010 -5.957 11.467 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.951 -4.981 8.117 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.829 -5.863 9.371 1.00 0.00 H new ATOM 577 N ASP A 36 -3.106 -7.928 6.246 1.00 0.00 N ATOM 578 CA ASP A 36 -4.140 -8.918 5.966 1.00 0.00 C ATOM 579 C ASP A 36 -3.658 -9.881 4.890 1.00 0.00 C ATOM 580 O ASP A 36 -3.931 -11.082 4.940 1.00 0.00 O ATOM 581 CB ASP A 36 -5.423 -8.208 5.509 1.00 0.00 C ATOM 582 CG ASP A 36 -6.045 -7.392 6.652 1.00 0.00 C ATOM 583 OD1 ASP A 36 -5.799 -7.712 7.807 1.00 0.00 O ATOM 584 OD2 ASP A 36 -6.773 -6.459 6.353 1.00 0.00 O ATOM 0 H ASP A 36 -3.362 -6.972 5.999 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.352 -9.485 6.872 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.198 -7.550 4.670 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.142 -8.945 5.152 1.00 0.00 H new ATOM 589 N ASP A 37 -2.924 -9.330 3.934 1.00 0.00 N ATOM 590 CA ASP A 37 -2.366 -10.111 2.837 1.00 0.00 C ATOM 591 C ASP A 37 -1.164 -9.389 2.229 1.00 0.00 C ATOM 592 O ASP A 37 -1.305 -8.555 1.329 1.00 0.00 O ATOM 593 CB ASP A 37 -3.434 -10.385 1.763 1.00 0.00 C ATOM 594 CG ASP A 37 -3.035 -11.589 0.895 1.00 0.00 C ATOM 595 OD1 ASP A 37 -1.853 -11.741 0.610 1.00 0.00 O ATOM 596 OD2 ASP A 37 -3.921 -12.337 0.518 1.00 0.00 O ATOM 0 H ASP A 37 -2.699 -8.336 3.896 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.031 -11.070 3.233 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.395 -10.577 2.240 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.560 -9.503 1.135 1.00 0.00 H new ATOM 601 N PRO A 38 0.014 -9.708 2.712 1.00 0.00 N ATOM 602 CA PRO A 38 1.284 -9.105 2.225 1.00 0.00 C ATOM 603 C PRO A 38 1.644 -9.470 0.785 1.00 0.00 C ATOM 604 O PRO A 38 2.489 -8.812 0.172 1.00 0.00 O ATOM 605 CB PRO A 38 2.342 -9.574 3.227 1.00 0.00 C ATOM 606 CG PRO A 38 1.640 -10.330 4.301 1.00 0.00 C ATOM 607 CD PRO A 38 0.261 -10.693 3.777 1.00 0.00 C ATOM 0 HA PRO A 38 1.201 -8.019 2.180 1.00 0.00 H new ATOM 0 HB2 PRO A 38 3.082 -10.205 2.735 1.00 0.00 H new ATOM 0 HB3 PRO A 38 2.878 -8.722 3.646 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.198 -11.228 4.565 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.560 -9.727 5.205 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.236 -11.712 3.392 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.493 -10.630 4.561 1.00 0.00 H new ATOM 615 N SER A 39 0.996 -10.499 0.246 1.00 0.00 N ATOM 616 CA SER A 39 1.254 -10.919 -1.131 1.00 0.00 C ATOM 617 C SER A 39 0.594 -9.955 -2.119 1.00 0.00 C ATOM 618 O SER A 39 0.914 -9.959 -3.309 1.00 0.00 O ATOM 619 CB SER A 39 0.718 -12.335 -1.355 1.00 0.00 C ATOM 620 OG SER A 39 1.193 -12.828 -2.602 1.00 0.00 O ATOM 0 H SER A 39 0.294 -11.054 0.735 1.00 0.00 H new ATOM 0 HA SER A 39 2.331 -10.910 -1.299 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.041 -12.990 -0.546 1.00 0.00 H new ATOM 0 HB3 SER A 39 -0.372 -12.329 -1.345 1.00 0.00 H new ATOM 0 HG SER A 39 1.186 -12.105 -3.264 1.00 0.00 H new ATOM 626 N GLN A 40 -0.342 -9.147 -1.613 1.00 0.00 N ATOM 627 CA GLN A 40 -1.071 -8.190 -2.449 1.00 0.00 C ATOM 628 C GLN A 40 -0.449 -6.809 -2.413 1.00 0.00 C ATOM 629 O GLN A 40 -0.995 -5.899 -3.008 1.00 0.00 O ATOM 630 CB GLN A 40 -2.531 -8.074 -1.974 1.00 0.00 C ATOM 631 CG GLN A 40 -3.112 -9.455 -1.657 1.00 0.00 C ATOM 632 CD GLN A 40 -2.990 -10.389 -2.860 1.00 0.00 C ATOM 633 OE1 GLN A 40 -3.352 -10.020 -3.977 1.00 0.00 O ATOM 634 NE2 GLN A 40 -2.499 -11.585 -2.693 1.00 0.00 N ATOM 0 H GLN A 40 -0.612 -9.137 -0.630 1.00 0.00 H new ATOM 0 HA GLN A 40 -1.026 -8.567 -3.471 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.580 -7.442 -1.088 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -3.131 -7.590 -2.744 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.590 -9.886 -0.803 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -4.160 -9.356 -1.373 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.200 -11.889 -1.766 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -2.414 -12.217 -3.489 1.00 0.00 H new ATOM 643 N SER A 41 0.672 -6.655 -1.716 1.00 0.00 N ATOM 644 CA SER A 41 1.319 -5.355 -1.567 1.00 0.00 C ATOM 645 C SER A 41 1.297 -4.523 -2.850 1.00 0.00 C ATOM 646 O SER A 41 1.044 -3.323 -2.793 1.00 0.00 O ATOM 647 CB SER A 41 2.775 -5.602 -1.140 1.00 0.00 C ATOM 648 OG SER A 41 3.511 -6.129 -2.237 1.00 0.00 O ATOM 0 H SER A 41 1.154 -7.419 -1.243 1.00 0.00 H new ATOM 0 HA SER A 41 0.768 -4.784 -0.820 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.228 -4.671 -0.799 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.806 -6.297 -0.301 1.00 0.00 H new ATOM 0 HG SER A 41 4.439 -6.284 -1.964 1.00 0.00 H new ATOM 654 N ALA A 42 1.520 -5.157 -3.993 1.00 0.00 N ATOM 655 CA ALA A 42 1.500 -4.452 -5.267 1.00 0.00 C ATOM 656 C ALA A 42 0.084 -4.013 -5.637 1.00 0.00 C ATOM 657 O ALA A 42 -0.119 -2.969 -6.255 1.00 0.00 O ATOM 658 CB ALA A 42 2.048 -5.367 -6.350 1.00 0.00 C ATOM 0 H ALA A 42 1.716 -6.155 -4.064 1.00 0.00 H new ATOM 0 HA ALA A 42 2.118 -3.559 -5.178 1.00 0.00 H new ATOM 0 HB1 ALA A 42 2.036 -4.846 -7.307 1.00 0.00 H new ATOM 0 HB2 ALA A 42 3.071 -5.650 -6.104 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.430 -6.262 -6.417 1.00 0.00 H new ATOM 664 N ASN A 43 -0.885 -4.828 -5.247 1.00 0.00 N ATOM 665 CA ASN A 43 -2.285 -4.556 -5.506 1.00 0.00 C ATOM 666 C ASN A 43 -2.758 -3.407 -4.629 1.00 0.00 C ATOM 667 O ASN A 43 -3.513 -2.548 -5.050 1.00 0.00 O ATOM 668 CB ASN A 43 -3.104 -5.808 -5.218 1.00 0.00 C ATOM 669 CG ASN A 43 -4.481 -5.735 -5.878 1.00 0.00 C ATOM 670 OD1 ASN A 43 -4.939 -4.662 -6.278 1.00 0.00 O ATOM 671 ND2 ASN A 43 -5.170 -6.829 -6.016 1.00 0.00 N ATOM 0 H ASN A 43 -0.719 -5.698 -4.741 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.415 -4.275 -6.551 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.570 -6.686 -5.582 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.221 -5.929 -4.141 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.090 -6.800 -6.455 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -4.790 -7.716 -5.685 1.00 0.00 H new ATOM 678 N LEU A 44 -2.270 -3.418 -3.402 1.00 0.00 N ATOM 679 CA LEU A 44 -2.576 -2.404 -2.412 1.00 0.00 C ATOM 680 C LEU A 44 -2.019 -1.116 -2.927 1.00 0.00 C ATOM 681 O LEU A 44 -2.652 -0.071 -2.849 1.00 0.00 O ATOM 682 CB LEU A 44 -1.966 -2.848 -1.077 1.00 0.00 C ATOM 683 CG LEU A 44 -2.415 -4.300 -0.854 1.00 0.00 C ATOM 684 CD1 LEU A 44 -1.955 -4.869 0.467 1.00 0.00 C ATOM 685 CD2 LEU A 44 -3.919 -4.381 -0.953 1.00 0.00 C ATOM 0 H LEU A 44 -1.640 -4.144 -3.061 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.644 -2.266 -2.241 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.879 -2.778 -1.105 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.306 -2.207 -0.263 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.947 -4.903 -1.632 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.305 -5.897 0.562 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.866 -4.851 0.511 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.361 -4.270 1.282 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.239 -5.411 -0.795 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.369 -3.741 -0.194 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.237 -4.050 -1.942 1.00 0.00 H new ATOM 697 N LEU A 45 -0.863 -1.257 -3.552 1.00 0.00 N ATOM 698 CA LEU A 45 -0.207 -0.160 -4.223 1.00 0.00 C ATOM 699 C LEU A 45 -1.124 0.324 -5.323 1.00 0.00 C ATOM 700 O LEU A 45 -1.325 1.512 -5.519 1.00 0.00 O ATOM 701 CB LEU A 45 1.046 -0.679 -4.928 1.00 0.00 C ATOM 702 CG LEU A 45 2.322 -0.132 -4.351 1.00 0.00 C ATOM 703 CD1 LEU A 45 2.229 1.385 -4.136 1.00 0.00 C ATOM 704 CD2 LEU A 45 2.538 -0.903 -3.070 1.00 0.00 C ATOM 0 H LEU A 45 -0.355 -2.140 -3.606 1.00 0.00 H new ATOM 0 HA LEU A 45 0.034 0.619 -3.499 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.065 -1.767 -4.867 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.993 -0.420 -5.986 1.00 0.00 H new ATOM 0 HG LEU A 45 3.172 -0.259 -5.021 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.167 1.751 -3.718 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.041 1.877 -5.090 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.414 1.606 -3.447 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.454 -0.560 -2.589 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.693 -0.740 -2.401 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.623 -1.966 -3.295 1.00 0.00 H new ATOM 716 N ALA A 46 -1.647 -0.668 -6.045 1.00 0.00 N ATOM 717 CA ALA A 46 -2.531 -0.444 -7.179 1.00 0.00 C ATOM 718 C ALA A 46 -3.762 0.300 -6.734 1.00 0.00 C ATOM 719 O ALA A 46 -4.174 1.290 -7.337 1.00 0.00 O ATOM 720 CB ALA A 46 -2.959 -1.797 -7.749 1.00 0.00 C ATOM 0 H ALA A 46 -1.465 -1.653 -5.855 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.005 0.141 -7.933 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.622 -1.640 -8.600 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.078 -2.351 -8.073 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.483 -2.366 -6.981 1.00 0.00 H new ATOM 726 N GLU A 47 -4.310 -0.187 -5.642 1.00 0.00 N ATOM 727 CA GLU A 47 -5.464 0.394 -5.037 1.00 0.00 C ATOM 728 C GLU A 47 -5.115 1.776 -4.534 1.00 0.00 C ATOM 729 O GLU A 47 -5.940 2.691 -4.531 1.00 0.00 O ATOM 730 CB GLU A 47 -5.862 -0.494 -3.883 1.00 0.00 C ATOM 731 CG GLU A 47 -6.504 -1.804 -4.380 1.00 0.00 C ATOM 732 CD GLU A 47 -7.620 -1.528 -5.392 1.00 0.00 C ATOM 733 OE1 GLU A 47 -8.528 -0.779 -5.066 1.00 0.00 O ATOM 734 OE2 GLU A 47 -7.549 -2.074 -6.481 1.00 0.00 O ATOM 0 H GLU A 47 -3.954 -1.008 -5.152 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.285 0.480 -5.749 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.985 -0.723 -3.278 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.564 0.036 -3.239 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.742 -2.434 -4.839 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.908 -2.358 -3.533 1.00 0.00 H new ATOM 741 N ALA A 48 -3.864 1.904 -4.126 1.00 0.00 N ATOM 742 CA ALA A 48 -3.350 3.158 -3.630 1.00 0.00 C ATOM 743 C ALA A 48 -3.246 4.149 -4.764 1.00 0.00 C ATOM 744 O ALA A 48 -3.678 5.291 -4.645 1.00 0.00 O ATOM 745 CB ALA A 48 -1.958 2.946 -3.051 1.00 0.00 C ATOM 0 H ALA A 48 -3.184 1.144 -4.131 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.024 3.536 -2.862 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.571 3.894 -2.677 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.010 2.227 -2.233 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.295 2.565 -3.828 1.00 0.00 H new ATOM 751 N LYS A 49 -2.694 3.674 -5.879 1.00 0.00 N ATOM 752 CA LYS A 49 -2.549 4.495 -7.067 1.00 0.00 C ATOM 753 C LYS A 49 -3.929 4.906 -7.512 1.00 0.00 C ATOM 754 O LYS A 49 -4.145 6.015 -7.980 1.00 0.00 O ATOM 755 CB LYS A 49 -1.892 3.701 -8.206 1.00 0.00 C ATOM 756 CG LYS A 49 -0.477 3.201 -7.842 1.00 0.00 C ATOM 757 CD LYS A 49 0.222 4.151 -6.869 1.00 0.00 C ATOM 758 CE LYS A 49 1.679 3.717 -6.674 1.00 0.00 C ATOM 759 NZ LYS A 49 2.202 4.278 -5.394 1.00 0.00 N ATOM 0 H LYS A 49 -2.341 2.722 -5.979 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.923 5.357 -6.835 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.521 2.847 -8.459 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -1.834 4.329 -9.095 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.544 2.208 -7.397 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.120 3.104 -8.749 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.185 5.171 -7.253 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.298 4.152 -5.911 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.746 2.629 -6.660 1.00 0.00 H new ATOM 0 HE3 LYS A 49 2.287 4.063 -7.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.886 3.614 -4.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.671 5.187 -5.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 1.414 4.424 -4.731 1.00 0.00 H new ATOM 773 N LYS A 50 -4.861 3.976 -7.332 1.00 0.00 N ATOM 774 CA LYS A 50 -6.248 4.210 -7.686 1.00 0.00 C ATOM 775 C LYS A 50 -6.845 5.278 -6.789 1.00 0.00 C ATOM 776 O LYS A 50 -7.582 6.149 -7.255 1.00 0.00 O ATOM 777 CB LYS A 50 -7.046 2.904 -7.585 1.00 0.00 C ATOM 778 CG LYS A 50 -6.808 2.051 -8.837 1.00 0.00 C ATOM 779 CD LYS A 50 -7.242 0.609 -8.555 1.00 0.00 C ATOM 780 CE LYS A 50 -8.741 0.566 -8.241 1.00 0.00 C ATOM 781 NZ LYS A 50 -9.230 -0.838 -8.333 1.00 0.00 N ATOM 0 H LYS A 50 -4.676 3.052 -6.942 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.297 4.563 -8.716 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.745 2.351 -6.695 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -8.108 3.124 -7.480 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.371 2.455 -9.679 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.754 2.078 -9.115 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -7.024 -0.021 -9.418 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -6.674 0.207 -7.716 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -8.925 0.961 -7.242 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -9.288 1.199 -8.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -10.240 -0.871 -8.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -9.099 -1.188 -9.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.693 -1.436 -7.673 1.00 0.00 H new ATOM 795 N LEU A 51 -6.498 5.223 -5.506 1.00 0.00 N ATOM 796 CA LEU A 51 -6.989 6.220 -4.559 1.00 0.00 C ATOM 797 C LEU A 51 -6.329 7.559 -4.838 1.00 0.00 C ATOM 798 O LEU A 51 -6.994 8.595 -4.884 1.00 0.00 O ATOM 799 CB LEU A 51 -6.730 5.787 -3.100 1.00 0.00 C ATOM 800 CG LEU A 51 -8.068 5.459 -2.407 1.00 0.00 C ATOM 801 CD1 LEU A 51 -8.968 6.704 -2.369 1.00 0.00 C ATOM 802 CD2 LEU A 51 -8.779 4.325 -3.167 1.00 0.00 C ATOM 0 H LEU A 51 -5.889 4.511 -5.103 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.067 6.314 -4.689 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.076 4.915 -3.080 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.216 6.583 -2.561 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.868 5.140 -1.384 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -9.909 6.458 -1.877 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.467 7.499 -1.816 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.168 7.040 -3.387 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -9.724 4.095 -2.676 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.970 4.639 -4.193 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.146 3.437 -3.171 1.00 0.00 H new ATOM 814 N ASN A 52 -5.014 7.522 -5.030 1.00 0.00 N ATOM 815 CA ASN A 52 -4.249 8.717 -5.312 1.00 0.00 C ATOM 816 C ASN A 52 -4.654 9.325 -6.651 1.00 0.00 C ATOM 817 O ASN A 52 -4.824 10.534 -6.754 1.00 0.00 O ATOM 818 CB ASN A 52 -2.762 8.355 -5.287 1.00 0.00 C ATOM 819 CG ASN A 52 -2.055 8.686 -6.598 1.00 0.00 C ATOM 820 OD1 ASN A 52 -1.940 7.836 -7.479 1.00 0.00 O ATOM 821 ND2 ASN A 52 -1.577 9.875 -6.772 1.00 0.00 N ATOM 0 H ASN A 52 -4.459 6.667 -4.994 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.451 9.473 -4.553 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.275 8.890 -4.471 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -2.655 7.290 -5.079 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.102 10.111 -7.643 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -1.675 10.577 -6.038 1.00 0.00 H new ATOM 828 N ASP A 53 -4.807 8.472 -7.667 1.00 0.00 N ATOM 829 CA ASP A 53 -5.196 8.931 -8.997 1.00 0.00 C ATOM 830 C ASP A 53 -6.541 9.621 -8.919 1.00 0.00 C ATOM 831 O ASP A 53 -6.749 10.689 -9.497 1.00 0.00 O ATOM 832 CB ASP A 53 -5.273 7.746 -9.971 1.00 0.00 C ATOM 833 CG ASP A 53 -5.735 8.227 -11.347 1.00 0.00 C ATOM 834 OD1 ASP A 53 -4.902 8.712 -12.096 1.00 0.00 O ATOM 835 OD2 ASP A 53 -6.918 8.113 -11.628 1.00 0.00 O ATOM 0 H ASP A 53 -4.667 7.464 -7.592 1.00 0.00 H new ATOM 0 HA ASP A 53 -4.447 9.633 -9.363 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.297 7.268 -10.053 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -5.964 6.995 -9.589 1.00 0.00 H new ATOM 840 N ALA A 54 -7.430 9.002 -8.164 1.00 0.00 N ATOM 841 CA ALA A 54 -8.757 9.536 -7.945 1.00 0.00 C ATOM 842 C ALA A 54 -8.651 10.849 -7.181 1.00 0.00 C ATOM 843 O ALA A 54 -9.451 11.765 -7.381 1.00 0.00 O ATOM 844 CB ALA A 54 -9.588 8.534 -7.144 1.00 0.00 C ATOM 0 H ALA A 54 -7.251 8.118 -7.688 1.00 0.00 H new ATOM 0 HA ALA A 54 -9.243 9.714 -8.904 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -10.587 8.938 -6.980 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -9.662 7.598 -7.697 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -9.109 8.350 -6.182 1.00 0.00 H new ATOM 850 N GLN A 55 -7.639 10.925 -6.311 1.00 0.00 N ATOM 851 CA GLN A 55 -7.399 12.119 -5.511 1.00 0.00 C ATOM 852 C GLN A 55 -6.495 13.101 -6.259 1.00 0.00 C ATOM 853 O GLN A 55 -6.242 14.210 -5.784 1.00 0.00 O ATOM 854 CB GLN A 55 -6.773 11.696 -4.183 1.00 0.00 C ATOM 855 CG GLN A 55 -7.870 11.149 -3.272 1.00 0.00 C ATOM 856 CD GLN A 55 -7.247 10.576 -2.017 1.00 0.00 C ATOM 857 OE1 GLN A 55 -7.365 11.163 -0.942 1.00 0.00 O ATOM 858 NE2 GLN A 55 -6.576 9.463 -2.095 1.00 0.00 N ATOM 0 H GLN A 55 -6.974 10.169 -6.146 1.00 0.00 H new ATOM 0 HA GLN A 55 -8.342 12.632 -5.321 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -6.009 10.937 -4.351 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.280 12.546 -3.711 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -8.571 11.942 -3.013 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -8.439 10.379 -3.793 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.484 8.984 -2.991 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -6.142 9.070 -1.260 1.00 0.00 H new ATOM 867 N ALA A 56 -6.024 12.683 -7.435 1.00 0.00 N ATOM 868 CA ALA A 56 -5.162 13.520 -8.262 1.00 0.00 C ATOM 869 C ALA A 56 -6.003 14.372 -9.197 1.00 0.00 C ATOM 870 O ALA A 56 -7.037 13.920 -9.692 1.00 0.00 O ATOM 871 CB ALA A 56 -4.213 12.650 -9.093 1.00 0.00 C ATOM 0 H ALA A 56 -6.227 11.767 -7.835 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.578 14.165 -7.605 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.576 13.289 -9.705 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.593 12.050 -8.427 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -4.794 11.992 -9.739 1.00 0.00 H new