USER MOD reduce.3.24.130724 H: found=0, std=0, add=558, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 560 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 23 ASN : amide:sc= -0.224 X(o=-0.3,f=0.14) USER MOD Set 1.2: A 24 ASN : amide:sc= -0.0715! X(o=-0.3!,f=-0.044) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= 1.02 K(o=1,f=-0.00097) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 21:sc= 0.748 USER MOD Single : A 42 GLN : amide:sc= -2.51! C(o=-2.5!,f=-4.8!) USER MOD Single : A 44 THR OG1 : rot -73:sc= 1.06 USER MOD Single : A 48 THR OG1 : rot 90:sc= -2.21! USER MOD Single : A 49 SER OG : rot -81:sc= 0.718 USER MOD Single : A 50 LYS NZ :NH3+ -113:sc= -0.222 (180deg=-3.84!) USER MOD Single : A 53 TYR OH : rot -112:sc= 0.0367 USER MOD Single : A 59 GLN :FLIP amide:sc= -0.336 F(o=-1.5,f=-0.34) USER MOD Single : A 67 GLN : amide:sc= -0.166 X(o=-0.17,f=-0.05) USER MOD Single : A 69 MET CE :methyl -101:sc= -2.3! (180deg=-4.64!) USER MOD Single : B 81 GLN :FLIP amide:sc= -0.0488 F(o=-1.4!,f=-0.049) USER MOD Single : B 84 MET CE :methyl -176:sc= 0 (180deg=-0.0457) USER MOD Single : B 85 GLN : amide:sc= -0.0677 X(o=-0.068,f=-0.21) USER MOD Single : B 86 HIS : no HD1:sc= -0.243 K(o=-0.24,f=-4.5!) USER MOD Single : B 90 HIS :FLIP no HE2:sc= 0.197 F(o=-1.6,f=0.2) USER MOD Single : B 93 GLN :FLIP amide:sc= -0.0161 F(o=-0.84,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 168 N VAL A 12 0.032 11.070 -2.871 1.00 0.00 N ATOM 169 CA VAL A 12 -0.028 10.032 -1.835 1.00 0.00 C ATOM 170 C VAL A 12 1.353 9.772 -1.205 1.00 0.00 C ATOM 171 O VAL A 12 1.518 8.891 -0.358 1.00 0.00 O ATOM 172 CB VAL A 12 -0.626 8.718 -2.402 1.00 0.00 C ATOM 173 CG1 VAL A 12 -0.930 7.714 -1.298 1.00 0.00 C ATOM 174 CG2 VAL A 12 -1.883 9.012 -3.207 1.00 0.00 C ATOM 0 HA VAL A 12 -0.685 10.400 -1.047 1.00 0.00 H new ATOM 0 HB VAL A 12 0.122 8.273 -3.058 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.347 6.807 -1.736 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.011 7.470 -0.765 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.650 8.145 -0.602 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.291 8.080 -3.598 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.623 9.490 -2.565 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.637 9.677 -4.035 1.00 0.00 H new ATOM 184 N GLY A 13 2.337 10.581 -1.583 1.00 0.00 N ATOM 185 CA GLY A 13 3.698 10.350 -1.139 1.00 0.00 C ATOM 186 C GLY A 13 4.243 9.046 -1.685 1.00 0.00 C ATOM 187 O GLY A 13 5.043 8.373 -1.038 1.00 0.00 O ATOM 0 H GLY A 13 2.216 11.392 -2.189 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.333 11.175 -1.462 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.729 10.331 -0.050 1.00 0.00 H new ATOM 191 N TRP A 14 3.789 8.690 -2.880 1.00 0.00 N ATOM 192 CA TRP A 14 4.163 7.434 -3.506 1.00 0.00 C ATOM 193 C TRP A 14 5.043 7.661 -4.732 1.00 0.00 C ATOM 194 O TRP A 14 4.809 8.578 -5.528 1.00 0.00 O ATOM 195 CB TRP A 14 2.899 6.655 -3.895 1.00 0.00 C ATOM 196 CG TRP A 14 3.159 5.461 -4.766 1.00 0.00 C ATOM 197 CD1 TRP A 14 3.687 4.263 -4.384 1.00 0.00 C ATOM 198 CD2 TRP A 14 2.892 5.352 -6.168 1.00 0.00 C ATOM 199 NE1 TRP A 14 3.771 3.419 -5.465 1.00 0.00 N ATOM 200 CE2 TRP A 14 3.287 4.064 -6.572 1.00 0.00 C ATOM 201 CE3 TRP A 14 2.360 6.223 -7.120 1.00 0.00 C ATOM 202 CZ2 TRP A 14 3.160 3.625 -7.886 1.00 0.00 C ATOM 203 CZ3 TRP A 14 2.236 5.787 -8.425 1.00 0.00 C ATOM 204 CH2 TRP A 14 2.634 4.497 -8.798 1.00 0.00 C ATOM 0 H TRP A 14 3.155 9.262 -3.438 1.00 0.00 H new ATOM 0 HA TRP A 14 4.742 6.853 -2.788 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.394 6.326 -2.987 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.216 7.328 -4.413 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.994 4.014 -3.379 1.00 0.00 H new ATOM 0 HE1 TRP A 14 4.135 2.466 -5.446 1.00 0.00 H new ATOM 0 HE3 TRP A 14 2.051 7.220 -6.842 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 3.466 2.631 -8.175 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 1.825 6.452 -9.170 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.523 4.185 -9.826 1.00 0.00 H new ATOM 215 N ASP A 15 6.064 6.829 -4.862 1.00 0.00 N ATOM 216 CA ASP A 15 6.908 6.804 -6.046 1.00 0.00 C ATOM 217 C ASP A 15 6.845 5.415 -6.665 1.00 0.00 C ATOM 218 O ASP A 15 6.964 4.412 -5.967 1.00 0.00 O ATOM 219 CB ASP A 15 8.353 7.158 -5.682 1.00 0.00 C ATOM 220 CG ASP A 15 9.290 7.097 -6.873 1.00 0.00 C ATOM 221 OD1 ASP A 15 9.819 6.008 -7.161 1.00 0.00 O ATOM 222 OD2 ASP A 15 9.502 8.139 -7.531 1.00 0.00 O ATOM 0 H ASP A 15 6.331 6.151 -4.148 1.00 0.00 H new ATOM 0 HA ASP A 15 6.550 7.543 -6.763 1.00 0.00 H new ATOM 0 HB2 ASP A 15 8.380 8.160 -5.255 1.00 0.00 H new ATOM 0 HB3 ASP A 15 8.707 6.473 -4.911 1.00 0.00 H new ATOM 227 N PRO A 16 6.634 5.351 -7.990 1.00 0.00 N ATOM 228 CA PRO A 16 6.441 4.096 -8.730 1.00 0.00 C ATOM 229 C PRO A 16 7.529 3.054 -8.486 1.00 0.00 C ATOM 230 O PRO A 16 7.270 1.854 -8.587 1.00 0.00 O ATOM 231 CB PRO A 16 6.453 4.532 -10.204 1.00 0.00 C ATOM 232 CG PRO A 16 6.953 5.937 -10.202 1.00 0.00 C ATOM 233 CD PRO A 16 6.547 6.513 -8.883 1.00 0.00 C ATOM 0 HA PRO A 16 5.521 3.605 -8.411 1.00 0.00 H new ATOM 0 HB2 PRO A 16 7.100 3.887 -10.799 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.455 4.471 -10.639 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.036 5.967 -10.325 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.523 6.506 -11.026 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.212 7.317 -8.569 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.539 6.927 -8.914 1.00 0.00 H new ATOM 241 N GLN A 17 8.744 3.504 -8.199 1.00 0.00 N ATOM 242 CA GLN A 17 9.851 2.589 -7.960 1.00 0.00 C ATOM 243 C GLN A 17 10.200 2.507 -6.476 1.00 0.00 C ATOM 244 O GLN A 17 10.446 1.427 -5.947 1.00 0.00 O ATOM 245 CB GLN A 17 11.080 3.011 -8.758 1.00 0.00 C ATOM 246 CG GLN A 17 10.831 3.126 -10.254 1.00 0.00 C ATOM 247 CD GLN A 17 12.103 3.392 -11.037 1.00 0.00 C ATOM 248 OE1 GLN A 17 12.776 2.464 -11.487 1.00 0.00 O ATOM 249 NE2 GLN A 17 12.445 4.659 -11.195 1.00 0.00 N ATOM 0 H GLN A 17 8.986 4.492 -8.126 1.00 0.00 H new ATOM 0 HA GLN A 17 9.533 1.600 -8.290 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.433 3.972 -8.383 1.00 0.00 H new ATOM 0 HB3 GLN A 17 11.878 2.289 -8.586 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.372 2.205 -10.614 1.00 0.00 H new ATOM 0 HG3 GLN A 17 10.119 3.930 -10.440 1.00 0.00 H new ATOM 0 HE21 GLN A 17 11.859 5.398 -10.806 1.00 0.00 H new ATOM 0 HE22 GLN A 17 13.295 4.898 -11.706 1.00 0.00 H new ATOM 258 N ASN A 18 10.216 3.658 -5.814 1.00 0.00 N ATOM 259 CA ASN A 18 10.670 3.745 -4.426 1.00 0.00 C ATOM 260 C ASN A 18 9.569 3.400 -3.435 1.00 0.00 C ATOM 261 O ASN A 18 9.832 3.226 -2.247 1.00 0.00 O ATOM 262 CB ASN A 18 11.197 5.142 -4.126 1.00 0.00 C ATOM 263 CG ASN A 18 12.486 5.444 -4.858 1.00 0.00 C ATOM 264 OD1 ASN A 18 13.574 5.221 -4.332 1.00 0.00 O ATOM 265 ND2 ASN A 18 12.380 5.943 -6.078 1.00 0.00 N ATOM 0 H ASN A 18 9.919 4.548 -6.215 1.00 0.00 H new ATOM 0 HA ASN A 18 11.469 3.013 -4.310 1.00 0.00 H new ATOM 0 HB2 ASN A 18 10.443 5.879 -4.405 1.00 0.00 H new ATOM 0 HB3 ASN A 18 11.360 5.243 -3.053 1.00 0.00 H new ATOM 0 HD21 ASN A 18 13.220 6.157 -6.616 1.00 0.00 H new ATOM 0 HD22 ASN A 18 11.459 6.114 -6.481 1.00 0.00 H new ATOM 272 N GLY A 19 8.341 3.334 -3.913 1.00 0.00 N ATOM 273 CA GLY A 19 7.237 2.960 -3.064 1.00 0.00 C ATOM 274 C GLY A 19 6.644 4.135 -2.324 1.00 0.00 C ATOM 275 O GLY A 19 6.849 5.289 -2.703 1.00 0.00 O ATOM 0 H GLY A 19 8.088 3.534 -4.881 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.462 2.489 -3.669 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.575 2.215 -2.343 1.00 0.00 H new ATOM 279 N PHE A 20 5.901 3.834 -1.272 1.00 0.00 N ATOM 280 CA PHE A 20 5.295 4.862 -0.437 1.00 0.00 C ATOM 281 C PHE A 20 6.319 5.389 0.551 1.00 0.00 C ATOM 282 O PHE A 20 7.155 4.634 1.047 1.00 0.00 O ATOM 283 CB PHE A 20 4.099 4.301 0.343 1.00 0.00 C ATOM 284 CG PHE A 20 2.932 3.884 -0.503 1.00 0.00 C ATOM 285 CD1 PHE A 20 2.969 2.695 -1.212 1.00 0.00 C ATOM 286 CD2 PHE A 20 1.812 4.691 -0.610 1.00 0.00 C ATOM 287 CE1 PHE A 20 1.906 2.312 -2.006 1.00 0.00 C ATOM 288 CE2 PHE A 20 0.743 4.312 -1.401 1.00 0.00 C ATOM 289 CZ PHE A 20 0.749 3.106 -2.034 1.00 0.00 C ATOM 0 H PHE A 20 5.701 2.879 -0.973 1.00 0.00 H new ATOM 0 HA PHE A 20 4.950 5.666 -1.087 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.434 3.441 0.924 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.762 5.055 1.055 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.840 2.060 -1.143 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.773 5.626 -0.070 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.964 1.411 -2.599 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.101 4.976 -1.517 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.132 2.762 -2.555 1.00 0.00 H new ATOM 299 N ASP A 21 6.258 6.677 0.837 1.00 0.00 N ATOM 300 CA ASP A 21 7.139 7.262 1.834 1.00 0.00 C ATOM 301 C ASP A 21 6.726 6.771 3.212 1.00 0.00 C ATOM 302 O ASP A 21 5.748 7.248 3.784 1.00 0.00 O ATOM 303 CB ASP A 21 7.093 8.787 1.783 1.00 0.00 C ATOM 304 CG ASP A 21 8.207 9.421 2.591 1.00 0.00 C ATOM 305 OD1 ASP A 21 8.191 9.306 3.834 1.00 0.00 O ATOM 306 OD2 ASP A 21 9.107 10.038 1.987 1.00 0.00 O ATOM 0 H ASP A 21 5.613 7.334 0.398 1.00 0.00 H new ATOM 0 HA ASP A 21 8.163 6.954 1.623 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.166 9.116 0.747 1.00 0.00 H new ATOM 0 HB3 ASP A 21 6.131 9.133 2.161 1.00 0.00 H new ATOM 311 N VAL A 22 7.471 5.808 3.731 1.00 0.00 N ATOM 312 CA VAL A 22 7.130 5.151 4.989 1.00 0.00 C ATOM 313 C VAL A 22 7.265 6.080 6.195 1.00 0.00 C ATOM 314 O VAL A 22 6.771 5.770 7.279 1.00 0.00 O ATOM 315 CB VAL A 22 7.979 3.885 5.210 1.00 0.00 C ATOM 316 CG1 VAL A 22 7.581 2.804 4.215 1.00 0.00 C ATOM 317 CG2 VAL A 22 9.467 4.196 5.095 1.00 0.00 C ATOM 0 H VAL A 22 8.326 5.459 3.297 1.00 0.00 H new ATOM 0 HA VAL A 22 6.081 4.867 4.904 1.00 0.00 H new ATOM 0 HB VAL A 22 7.790 3.520 6.219 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.188 1.914 4.382 1.00 0.00 H new ATOM 0 HG12 VAL A 22 6.528 2.555 4.350 1.00 0.00 H new ATOM 0 HG13 VAL A 22 7.741 3.167 3.200 1.00 0.00 H new ATOM 0 HG21 VAL A 22 10.043 3.284 5.255 1.00 0.00 H new ATOM 0 HG22 VAL A 22 9.681 4.590 4.101 1.00 0.00 H new ATOM 0 HG23 VAL A 22 9.743 4.936 5.846 1.00 0.00 H new ATOM 327 N ASN A 23 7.922 7.215 6.013 1.00 0.00 N ATOM 328 CA ASN A 23 8.041 8.190 7.088 1.00 0.00 C ATOM 329 C ASN A 23 6.855 9.146 7.054 1.00 0.00 C ATOM 330 O ASN A 23 6.300 9.513 8.090 1.00 0.00 O ATOM 331 CB ASN A 23 9.355 8.968 6.972 1.00 0.00 C ATOM 332 CG ASN A 23 9.516 10.008 8.068 1.00 0.00 C ATOM 333 OD1 ASN A 23 9.989 9.703 9.163 1.00 0.00 O ATOM 334 ND2 ASN A 23 9.143 11.245 7.777 1.00 0.00 N ATOM 0 H ASN A 23 8.377 7.483 5.140 1.00 0.00 H new ATOM 0 HA ASN A 23 8.043 7.660 8.040 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.191 8.270 7.013 1.00 0.00 H new ATOM 0 HB3 ASN A 23 9.397 9.460 6.000 1.00 0.00 H new ATOM 0 HD21 ASN A 23 9.244 11.985 8.472 1.00 0.00 H new ATOM 0 HD22 ASN A 23 8.755 11.458 6.858 1.00 0.00 H new ATOM 341 N ASN A 24 6.462 9.519 5.847 1.00 0.00 N ATOM 342 CA ASN A 24 5.336 10.420 5.630 1.00 0.00 C ATOM 343 C ASN A 24 4.078 9.626 5.304 1.00 0.00 C ATOM 344 O ASN A 24 3.202 10.096 4.577 1.00 0.00 O ATOM 345 CB ASN A 24 5.647 11.388 4.484 1.00 0.00 C ATOM 346 CG ASN A 24 6.771 12.352 4.815 1.00 0.00 C ATOM 347 OD1 ASN A 24 6.535 13.480 5.247 1.00 0.00 O ATOM 348 ND2 ASN A 24 8.007 11.912 4.630 1.00 0.00 N ATOM 0 H ASN A 24 6.914 9.207 4.987 1.00 0.00 H new ATOM 0 HA ASN A 24 5.169 10.990 6.544 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.915 10.817 3.595 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.749 11.955 4.240 1.00 0.00 H new ATOM 0 HD21 ASN A 24 8.801 12.515 4.848 1.00 0.00 H new ATOM 0 HD22 ASN A 24 8.165 10.971 4.270 1.00 0.00 H new ATOM 355 N LEU A 25 4.002 8.415 5.842 1.00 0.00 N ATOM 356 CA LEU A 25 2.870 7.533 5.596 1.00 0.00 C ATOM 357 C LEU A 25 1.593 8.078 6.210 1.00 0.00 C ATOM 358 O LEU A 25 1.579 8.518 7.362 1.00 0.00 O ATOM 359 CB LEU A 25 3.140 6.133 6.154 1.00 0.00 C ATOM 360 CG LEU A 25 3.627 5.104 5.139 1.00 0.00 C ATOM 361 CD1 LEU A 25 3.874 3.769 5.820 1.00 0.00 C ATOM 362 CD2 LEU A 25 2.620 4.941 4.018 1.00 0.00 C ATOM 0 H LEU A 25 4.716 8.020 6.455 1.00 0.00 H new ATOM 0 HA LEU A 25 2.740 7.475 4.515 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.883 6.214 6.948 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.224 5.760 6.612 1.00 0.00 H new ATOM 0 HG LEU A 25 4.564 5.460 4.712 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.221 3.044 5.084 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.631 3.890 6.595 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.947 3.413 6.271 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.986 4.203 3.305 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.668 4.606 4.430 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.481 5.896 3.512 1.00 0.00 H new ATOM 374 N ASP A 26 0.531 8.054 5.418 1.00 0.00 N ATOM 375 CA ASP A 26 -0.802 8.406 5.888 1.00 0.00 C ATOM 376 C ASP A 26 -1.209 7.472 7.018 1.00 0.00 C ATOM 377 O ASP A 26 -1.037 6.258 6.923 1.00 0.00 O ATOM 378 CB ASP A 26 -1.806 8.309 4.735 1.00 0.00 C ATOM 379 CG ASP A 26 -3.237 8.505 5.189 1.00 0.00 C ATOM 380 OD1 ASP A 26 -3.697 9.666 5.223 1.00 0.00 O ATOM 381 OD2 ASP A 26 -3.902 7.496 5.509 1.00 0.00 O ATOM 0 H ASP A 26 0.568 7.791 4.433 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.793 9.431 6.259 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.562 9.058 3.982 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -1.711 7.334 4.257 1.00 0.00 H new ATOM 386 N PRO A 27 -1.725 8.052 8.115 1.00 0.00 N ATOM 387 CA PRO A 27 -2.104 7.316 9.331 1.00 0.00 C ATOM 388 C PRO A 27 -3.018 6.125 9.068 1.00 0.00 C ATOM 389 O PRO A 27 -2.959 5.125 9.788 1.00 0.00 O ATOM 390 CB PRO A 27 -2.838 8.363 10.168 1.00 0.00 C ATOM 391 CG PRO A 27 -2.286 9.668 9.717 1.00 0.00 C ATOM 392 CD PRO A 27 -1.964 9.501 8.260 1.00 0.00 C ATOM 0 HA PRO A 27 -1.226 6.885 9.813 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.915 8.313 10.008 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -2.667 8.208 11.233 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -3.009 10.470 9.867 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -1.394 9.932 10.286 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -2.786 9.836 7.628 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.086 10.081 7.975 1.00 0.00 H new ATOM 400 N ASP A 28 -3.858 6.225 8.047 1.00 0.00 N ATOM 401 CA ASP A 28 -4.770 5.139 7.722 1.00 0.00 C ATOM 402 C ASP A 28 -4.066 4.118 6.849 1.00 0.00 C ATOM 403 O ASP A 28 -4.179 2.916 7.086 1.00 0.00 O ATOM 404 CB ASP A 28 -6.035 5.653 7.030 1.00 0.00 C ATOM 405 CG ASP A 28 -6.945 6.438 7.958 1.00 0.00 C ATOM 406 OD1 ASP A 28 -6.611 6.594 9.150 1.00 0.00 O ATOM 407 OD2 ASP A 28 -8.013 6.901 7.499 1.00 0.00 O ATOM 0 H ASP A 28 -3.927 7.038 7.435 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.077 4.665 8.654 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -5.750 6.286 6.189 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.587 4.807 6.620 1.00 0.00 H new ATOM 412 N LEU A 29 -3.338 4.594 5.839 1.00 0.00 N ATOM 413 CA LEU A 29 -2.468 3.745 5.051 1.00 0.00 C ATOM 414 C LEU A 29 -1.567 2.901 5.941 1.00 0.00 C ATOM 415 O LEU A 29 -1.525 1.679 5.814 1.00 0.00 O ATOM 416 CB LEU A 29 -1.614 4.617 4.140 1.00 0.00 C ATOM 417 CG LEU A 29 -2.171 4.852 2.743 1.00 0.00 C ATOM 418 CD1 LEU A 29 -3.613 5.318 2.780 1.00 0.00 C ATOM 419 CD2 LEU A 29 -1.310 5.856 2.005 1.00 0.00 C ATOM 0 H LEU A 29 -3.340 5.573 5.552 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.085 3.070 4.458 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -1.471 5.584 4.622 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.629 4.159 4.047 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.151 3.900 2.212 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.971 5.474 1.762 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -4.227 4.562 3.269 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.679 6.254 3.335 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.715 6.018 1.006 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.302 6.799 2.551 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.292 5.474 1.926 1.00 0.00 H new ATOM 431 N ARG A 30 -0.866 3.565 6.851 1.00 0.00 N ATOM 432 CA ARG A 30 0.065 2.899 7.750 1.00 0.00 C ATOM 433 C ARG A 30 -0.652 1.794 8.531 1.00 0.00 C ATOM 434 O ARG A 30 -0.136 0.686 8.675 1.00 0.00 O ATOM 435 CB ARG A 30 0.684 3.936 8.695 1.00 0.00 C ATOM 436 CG ARG A 30 1.977 3.497 9.378 1.00 0.00 C ATOM 437 CD ARG A 30 1.740 2.465 10.468 1.00 0.00 C ATOM 438 NE ARG A 30 0.799 2.944 11.479 1.00 0.00 N ATOM 439 CZ ARG A 30 0.413 2.230 12.534 1.00 0.00 C ATOM 440 NH1 ARG A 30 0.907 1.014 12.739 1.00 0.00 N ATOM 441 NH2 ARG A 30 -0.477 2.724 13.384 1.00 0.00 N ATOM 0 H ARG A 30 -0.927 4.574 6.986 1.00 0.00 H new ATOM 0 HA ARG A 30 0.863 2.432 7.173 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.880 4.848 8.131 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.047 4.188 9.463 1.00 0.00 H new ATOM 0 HG2 ARG A 30 2.655 3.083 8.632 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.470 4.368 9.809 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.357 1.547 10.022 1.00 0.00 H new ATOM 0 HD3 ARG A 30 2.688 2.216 10.944 1.00 0.00 H new ATOM 0 HE ARG A 30 0.415 3.882 11.369 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.586 0.623 12.086 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.607 0.472 13.549 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.868 3.654 13.230 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.771 2.174 14.191 1.00 0.00 H new ATOM 455 N SER A 31 -1.854 2.099 9.006 1.00 0.00 N ATOM 456 CA SER A 31 -2.653 1.140 9.759 1.00 0.00 C ATOM 457 C SER A 31 -3.096 -0.012 8.854 1.00 0.00 C ATOM 458 O SER A 31 -2.977 -1.187 9.207 1.00 0.00 O ATOM 459 CB SER A 31 -3.888 1.832 10.344 1.00 0.00 C ATOM 460 OG SER A 31 -4.397 1.119 11.457 1.00 0.00 O ATOM 0 H SER A 31 -2.299 3.009 8.882 1.00 0.00 H new ATOM 0 HA SER A 31 -2.042 0.742 10.569 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.630 2.847 10.646 1.00 0.00 H new ATOM 0 HB3 SER A 31 -4.659 1.914 9.578 1.00 0.00 H new ATOM 0 HG SER A 31 -5.184 1.584 11.811 1.00 0.00 H new ATOM 466 N LEU A 32 -3.589 0.351 7.679 1.00 0.00 N ATOM 467 CA LEU A 32 -4.142 -0.594 6.723 1.00 0.00 C ATOM 468 C LEU A 32 -3.093 -1.579 6.250 1.00 0.00 C ATOM 469 O LEU A 32 -3.275 -2.792 6.340 1.00 0.00 O ATOM 470 CB LEU A 32 -4.700 0.187 5.534 1.00 0.00 C ATOM 471 CG LEU A 32 -5.604 -0.590 4.584 1.00 0.00 C ATOM 472 CD1 LEU A 32 -4.802 -1.358 3.545 1.00 0.00 C ATOM 473 CD2 LEU A 32 -6.511 -1.527 5.365 1.00 0.00 C ATOM 0 H LEU A 32 -3.616 1.320 7.360 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.934 -1.166 7.207 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.258 1.041 5.917 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.862 0.585 4.961 1.00 0.00 H new ATOM 0 HG LEU A 32 -6.222 0.131 4.049 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.482 -1.899 2.887 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.206 -0.660 2.957 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.142 -2.066 4.046 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -7.151 -2.075 4.673 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -5.904 -2.232 5.933 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.130 -0.947 6.050 1.00 0.00 H new ATOM 485 N PHE A 33 -2.004 -1.041 5.738 1.00 0.00 N ATOM 486 CA PHE A 33 -0.919 -1.852 5.207 1.00 0.00 C ATOM 487 C PHE A 33 -0.356 -2.763 6.287 1.00 0.00 C ATOM 488 O PHE A 33 0.045 -3.890 6.010 1.00 0.00 O ATOM 489 CB PHE A 33 0.182 -0.958 4.628 1.00 0.00 C ATOM 490 CG PHE A 33 -0.308 -0.025 3.554 1.00 0.00 C ATOM 491 CD1 PHE A 33 -1.373 -0.382 2.739 1.00 0.00 C ATOM 492 CD2 PHE A 33 0.301 1.207 3.355 1.00 0.00 C ATOM 493 CE1 PHE A 33 -1.820 0.474 1.752 1.00 0.00 C ATOM 494 CE2 PHE A 33 -0.145 2.061 2.370 1.00 0.00 C ATOM 495 CZ PHE A 33 -1.221 1.698 1.577 1.00 0.00 C ATOM 0 H PHE A 33 -1.844 -0.036 5.677 1.00 0.00 H new ATOM 0 HA PHE A 33 -1.314 -2.476 4.405 1.00 0.00 H new ATOM 0 HB2 PHE A 33 0.625 -0.372 5.433 1.00 0.00 H new ATOM 0 HB3 PHE A 33 0.973 -1.587 4.219 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.856 -1.338 2.878 1.00 0.00 H new ATOM 0 HD2 PHE A 33 1.133 1.499 3.979 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.642 0.181 1.116 1.00 0.00 H new ATOM 0 HE2 PHE A 33 0.344 3.012 2.217 1.00 0.00 H new ATOM 0 HZ PHE A 33 -1.589 2.377 0.822 1.00 0.00 H new ATOM 505 N SER A 34 -0.365 -2.278 7.520 1.00 0.00 N ATOM 506 CA SER A 34 0.104 -3.055 8.653 1.00 0.00 C ATOM 507 C SER A 34 -0.804 -4.261 8.911 1.00 0.00 C ATOM 508 O SER A 34 -0.340 -5.299 9.379 1.00 0.00 O ATOM 509 CB SER A 34 0.193 -2.162 9.887 1.00 0.00 C ATOM 510 OG SER A 34 0.688 -2.865 11.015 1.00 0.00 O ATOM 0 H SER A 34 -0.695 -1.343 7.760 1.00 0.00 H new ATOM 0 HA SER A 34 1.098 -3.441 8.425 1.00 0.00 H new ATOM 0 HB2 SER A 34 0.843 -1.313 9.675 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.794 -1.759 10.115 1.00 0.00 H new ATOM 0 HG SER A 34 0.732 -2.260 11.784 1.00 0.00 H new ATOM 516 N ARG A 35 -2.092 -4.121 8.605 1.00 0.00 N ATOM 517 CA ARG A 35 -3.027 -5.238 8.714 1.00 0.00 C ATOM 518 C ARG A 35 -2.893 -6.152 7.507 1.00 0.00 C ATOM 519 O ARG A 35 -2.933 -7.375 7.622 1.00 0.00 O ATOM 520 CB ARG A 35 -4.466 -4.752 8.782 1.00 0.00 C ATOM 521 CG ARG A 35 -4.795 -3.976 10.028 1.00 0.00 C ATOM 522 CD ARG A 35 -6.225 -3.464 9.980 1.00 0.00 C ATOM 523 NE ARG A 35 -6.535 -2.572 11.092 1.00 0.00 N ATOM 524 CZ ARG A 35 -7.640 -1.834 11.162 1.00 0.00 C ATOM 525 NH1 ARG A 35 -8.573 -1.934 10.221 1.00 0.00 N ATOM 526 NH2 ARG A 35 -7.825 -1.008 12.182 1.00 0.00 N ATOM 0 H ARG A 35 -2.511 -3.249 8.281 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.784 -5.775 9.631 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.668 -4.126 7.913 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.132 -5.612 8.716 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.660 -4.611 10.904 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.107 -3.137 10.133 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.388 -2.938 9.040 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.912 -4.310 9.995 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.866 -2.511 11.860 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -8.444 -2.578 9.441 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -9.418 -1.366 10.279 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.120 -0.937 12.915 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.673 -0.443 12.234 1.00 0.00 H new ATOM 540 N ALA A 36 -2.743 -5.527 6.348 1.00 0.00 N ATOM 541 CA ALA A 36 -2.706 -6.237 5.078 1.00 0.00 C ATOM 542 C ALA A 36 -1.419 -7.049 4.924 1.00 0.00 C ATOM 543 O ALA A 36 -1.330 -7.931 4.071 1.00 0.00 O ATOM 544 CB ALA A 36 -2.865 -5.250 3.929 1.00 0.00 C ATOM 0 H ALA A 36 -2.644 -4.516 6.262 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.536 -6.943 5.058 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -2.836 -5.787 2.981 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -3.819 -4.732 4.024 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.053 -4.523 3.959 1.00 0.00 H new ATOM 550 N GLY A 37 -0.421 -6.738 5.740 1.00 0.00 N ATOM 551 CA GLY A 37 0.798 -7.521 5.745 1.00 0.00 C ATOM 552 C GLY A 37 1.960 -6.803 5.095 1.00 0.00 C ATOM 553 O GLY A 37 3.081 -7.312 5.080 1.00 0.00 O ATOM 0 H GLY A 37 -0.434 -5.958 6.398 1.00 0.00 H new ATOM 0 HA2 GLY A 37 1.060 -7.770 6.773 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.622 -8.462 5.224 1.00 0.00 H new ATOM 557 N ILE A 38 1.702 -5.617 4.564 1.00 0.00 N ATOM 558 CA ILE A 38 2.746 -4.843 3.917 1.00 0.00 C ATOM 559 C ILE A 38 3.660 -4.207 4.959 1.00 0.00 C ATOM 560 O ILE A 38 3.226 -3.374 5.757 1.00 0.00 O ATOM 561 CB ILE A 38 2.195 -3.717 3.014 1.00 0.00 C ATOM 562 CG1 ILE A 38 1.256 -4.244 1.923 1.00 0.00 C ATOM 563 CG2 ILE A 38 3.347 -2.964 2.374 1.00 0.00 C ATOM 564 CD1 ILE A 38 -0.172 -4.419 2.367 1.00 0.00 C ATOM 0 H ILE A 38 0.784 -5.173 4.569 1.00 0.00 H new ATOM 0 HA ILE A 38 3.294 -5.547 3.291 1.00 0.00 H new ATOM 0 HB ILE A 38 1.613 -3.050 3.649 1.00 0.00 H new ATOM 0 HG12 ILE A 38 1.280 -3.557 1.077 1.00 0.00 H new ATOM 0 HG13 ILE A 38 1.634 -5.202 1.567 1.00 0.00 H new ATOM 0 HG21 ILE A 38 2.954 -2.171 1.738 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.974 -2.528 3.152 1.00 0.00 H new ATOM 0 HG23 ILE A 38 3.941 -3.651 1.772 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.768 -4.795 1.535 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.212 -5.130 3.193 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.571 -3.459 2.695 1.00 0.00 H new ATOM 576 N SER A 39 4.918 -4.611 4.961 1.00 0.00 N ATOM 577 CA SER A 39 5.907 -3.986 5.820 1.00 0.00 C ATOM 578 C SER A 39 6.588 -2.852 5.060 1.00 0.00 C ATOM 579 O SER A 39 6.464 -2.776 3.839 1.00 0.00 O ATOM 580 CB SER A 39 6.927 -5.016 6.302 1.00 0.00 C ATOM 581 OG SER A 39 7.833 -4.455 7.241 1.00 0.00 O ATOM 0 H SER A 39 5.278 -5.367 4.379 1.00 0.00 H new ATOM 0 HA SER A 39 5.415 -3.575 6.701 1.00 0.00 H new ATOM 0 HB2 SER A 39 6.407 -5.859 6.757 1.00 0.00 H new ATOM 0 HB3 SER A 39 7.482 -5.406 5.449 1.00 0.00 H new ATOM 0 HG SER A 39 7.439 -3.648 7.634 1.00 0.00 H new ATOM 587 N GLU A 40 7.291 -1.983 5.778 1.00 0.00 N ATOM 588 CA GLU A 40 7.915 -0.796 5.194 1.00 0.00 C ATOM 589 C GLU A 40 8.702 -1.132 3.929 1.00 0.00 C ATOM 590 O GLU A 40 8.561 -0.460 2.907 1.00 0.00 O ATOM 591 CB GLU A 40 8.839 -0.122 6.213 1.00 0.00 C ATOM 592 CG GLU A 40 8.183 0.153 7.560 1.00 0.00 C ATOM 593 CD GLU A 40 8.272 -1.025 8.515 1.00 0.00 C ATOM 594 OE1 GLU A 40 7.456 -1.958 8.380 1.00 0.00 O ATOM 595 OE2 GLU A 40 9.150 -1.019 9.406 1.00 0.00 O ATOM 0 H GLU A 40 7.446 -2.079 6.782 1.00 0.00 H new ATOM 0 HA GLU A 40 7.113 -0.110 4.920 1.00 0.00 H new ATOM 0 HB2 GLU A 40 9.713 -0.754 6.369 1.00 0.00 H new ATOM 0 HB3 GLU A 40 9.197 0.819 5.796 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.656 1.021 8.018 1.00 0.00 H new ATOM 0 HG3 GLU A 40 7.135 0.407 7.402 1.00 0.00 H new ATOM 602 N ALA A 41 9.520 -2.180 3.997 1.00 0.00 N ATOM 603 CA ALA A 41 10.295 -2.620 2.840 1.00 0.00 C ATOM 604 C ALA A 41 9.374 -2.992 1.681 1.00 0.00 C ATOM 605 O ALA A 41 9.508 -2.473 0.581 1.00 0.00 O ATOM 606 CB ALA A 41 11.188 -3.796 3.207 1.00 0.00 C ATOM 0 H ALA A 41 9.663 -2.739 4.838 1.00 0.00 H new ATOM 0 HA ALA A 41 10.929 -1.792 2.523 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.757 -4.108 2.331 1.00 0.00 H new ATOM 0 HB2 ALA A 41 11.875 -3.498 3.999 1.00 0.00 H new ATOM 0 HB3 ALA A 41 10.572 -4.626 3.555 1.00 0.00 H new ATOM 612 N GLN A 42 8.416 -3.866 1.955 1.00 0.00 N ATOM 613 CA GLN A 42 7.460 -4.321 0.942 1.00 0.00 C ATOM 614 C GLN A 42 6.751 -3.122 0.309 1.00 0.00 C ATOM 615 O GLN A 42 6.516 -3.076 -0.896 1.00 0.00 O ATOM 616 CB GLN A 42 6.419 -5.250 1.578 1.00 0.00 C ATOM 617 CG GLN A 42 5.692 -6.137 0.581 1.00 0.00 C ATOM 618 CD GLN A 42 4.494 -6.846 1.182 1.00 0.00 C ATOM 619 OE1 GLN A 42 3.379 -6.338 1.152 1.00 0.00 O ATOM 620 NE2 GLN A 42 4.711 -8.028 1.737 1.00 0.00 N ATOM 0 H GLN A 42 8.276 -4.280 2.877 1.00 0.00 H new ATOM 0 HA GLN A 42 8.006 -4.865 0.171 1.00 0.00 H new ATOM 0 HB2 GLN A 42 6.913 -5.881 2.317 1.00 0.00 H new ATOM 0 HB3 GLN A 42 5.686 -4.646 2.113 1.00 0.00 H new ATOM 0 HG2 GLN A 42 5.363 -5.531 -0.263 1.00 0.00 H new ATOM 0 HG3 GLN A 42 6.387 -6.879 0.189 1.00 0.00 H new ATOM 0 HE21 GLN A 42 5.652 -8.423 1.745 1.00 0.00 H new ATOM 0 HE22 GLN A 42 3.938 -8.544 2.156 1.00 0.00 H new ATOM 629 N LEU A 43 6.443 -2.141 1.146 1.00 0.00 N ATOM 630 CA LEU A 43 5.725 -0.945 0.729 1.00 0.00 C ATOM 631 C LEU A 43 6.605 -0.047 -0.132 1.00 0.00 C ATOM 632 O LEU A 43 6.120 0.886 -0.776 1.00 0.00 O ATOM 633 CB LEU A 43 5.265 -0.190 1.975 1.00 0.00 C ATOM 634 CG LEU A 43 4.327 0.984 1.741 1.00 0.00 C ATOM 635 CD1 LEU A 43 2.988 0.492 1.222 1.00 0.00 C ATOM 636 CD2 LEU A 43 4.145 1.759 3.029 1.00 0.00 C ATOM 0 H LEU A 43 6.685 -2.153 2.137 1.00 0.00 H new ATOM 0 HA LEU A 43 4.864 -1.238 0.128 1.00 0.00 H new ATOM 0 HB2 LEU A 43 4.770 -0.897 2.640 1.00 0.00 H new ATOM 0 HB3 LEU A 43 6.148 0.176 2.499 1.00 0.00 H new ATOM 0 HG LEU A 43 4.763 1.645 0.992 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.326 1.343 1.059 1.00 0.00 H new ATOM 0 HD12 LEU A 43 3.135 -0.039 0.281 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.540 -0.181 1.953 1.00 0.00 H new ATOM 0 HD21 LEU A 43 3.472 2.599 2.856 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.720 1.105 3.790 1.00 0.00 H new ATOM 0 HD23 LEU A 43 5.111 2.132 3.369 1.00 0.00 H new ATOM 648 N THR A 44 7.895 -0.331 -0.139 1.00 0.00 N ATOM 649 CA THR A 44 8.839 0.452 -0.907 1.00 0.00 C ATOM 650 C THR A 44 9.523 -0.406 -1.967 1.00 0.00 C ATOM 651 O THR A 44 10.600 -0.067 -2.464 1.00 0.00 O ATOM 652 CB THR A 44 9.882 1.121 0.014 1.00 0.00 C ATOM 653 OG1 THR A 44 10.440 0.157 0.917 1.00 0.00 O ATOM 654 CG2 THR A 44 9.240 2.249 0.809 1.00 0.00 C ATOM 0 H THR A 44 8.312 -1.102 0.382 1.00 0.00 H new ATOM 0 HA THR A 44 8.284 1.240 -1.416 1.00 0.00 H new ATOM 0 HB THR A 44 10.677 1.530 -0.610 1.00 0.00 H new ATOM 0 HG1 THR A 44 9.778 -0.069 1.604 1.00 0.00 H new ATOM 0 HG21 THR A 44 9.988 2.711 1.454 1.00 0.00 H new ATOM 0 HG22 THR A 44 8.841 2.996 0.123 1.00 0.00 H new ATOM 0 HG23 THR A 44 8.431 1.849 1.420 1.00 0.00 H new ATOM 662 N ASP A 45 8.892 -1.531 -2.295 1.00 0.00 N ATOM 663 CA ASP A 45 9.348 -2.376 -3.393 1.00 0.00 C ATOM 664 C ASP A 45 8.670 -1.962 -4.693 1.00 0.00 C ATOM 665 O ASP A 45 7.536 -1.472 -4.675 1.00 0.00 O ATOM 666 CB ASP A 45 9.079 -3.860 -3.109 1.00 0.00 C ATOM 667 CG ASP A 45 10.208 -4.520 -2.338 1.00 0.00 C ATOM 668 OD1 ASP A 45 11.266 -4.793 -2.944 1.00 0.00 O ATOM 669 OD2 ASP A 45 10.055 -4.759 -1.122 1.00 0.00 O ATOM 0 H ASP A 45 8.062 -1.878 -1.814 1.00 0.00 H new ATOM 0 HA ASP A 45 10.425 -2.242 -3.491 1.00 0.00 H new ATOM 0 HB2 ASP A 45 8.153 -3.956 -2.543 1.00 0.00 H new ATOM 0 HB3 ASP A 45 8.932 -4.386 -4.052 1.00 0.00 H new ATOM 674 N ALA A 46 9.365 -2.164 -5.808 1.00 0.00 N ATOM 675 CA ALA A 46 8.937 -1.655 -7.112 1.00 0.00 C ATOM 676 C ALA A 46 7.514 -2.071 -7.479 1.00 0.00 C ATOM 677 O ALA A 46 6.621 -1.227 -7.623 1.00 0.00 O ATOM 678 CB ALA A 46 9.896 -2.133 -8.189 1.00 0.00 C ATOM 0 H ALA A 46 10.241 -2.685 -5.836 1.00 0.00 H new ATOM 0 HA ALA A 46 8.946 -0.567 -7.044 1.00 0.00 H new ATOM 0 HB1 ALA A 46 9.574 -1.752 -9.158 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.900 -1.768 -7.971 1.00 0.00 H new ATOM 0 HB3 ALA A 46 9.904 -3.223 -8.212 1.00 0.00 H new ATOM 684 N GLU A 47 7.308 -3.370 -7.624 1.00 0.00 N ATOM 685 CA GLU A 47 6.031 -3.892 -8.082 1.00 0.00 C ATOM 686 C GLU A 47 4.992 -3.819 -6.973 1.00 0.00 C ATOM 687 O GLU A 47 3.822 -3.519 -7.223 1.00 0.00 O ATOM 688 CB GLU A 47 6.177 -5.340 -8.582 1.00 0.00 C ATOM 689 CG GLU A 47 6.775 -6.305 -7.564 1.00 0.00 C ATOM 690 CD GLU A 47 8.288 -6.260 -7.512 1.00 0.00 C ATOM 691 OE1 GLU A 47 8.833 -5.358 -6.846 1.00 0.00 O ATOM 692 OE2 GLU A 47 8.933 -7.119 -8.141 1.00 0.00 O ATOM 0 H GLU A 47 8.011 -4.084 -7.431 1.00 0.00 H new ATOM 0 HA GLU A 47 5.695 -3.274 -8.914 1.00 0.00 H new ATOM 0 HB2 GLU A 47 5.195 -5.709 -8.880 1.00 0.00 H new ATOM 0 HB3 GLU A 47 6.802 -5.341 -9.475 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.377 -6.072 -6.576 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.457 -7.319 -7.805 1.00 0.00 H new ATOM 699 N THR A 48 5.432 -4.063 -5.749 1.00 0.00 N ATOM 700 CA THR A 48 4.538 -4.111 -4.607 1.00 0.00 C ATOM 701 C THR A 48 3.832 -2.782 -4.385 1.00 0.00 C ATOM 702 O THR A 48 2.605 -2.724 -4.390 1.00 0.00 O ATOM 703 CB THR A 48 5.293 -4.510 -3.334 1.00 0.00 C ATOM 704 OG1 THR A 48 6.090 -5.672 -3.595 1.00 0.00 O ATOM 705 CG2 THR A 48 4.315 -4.796 -2.207 1.00 0.00 C ATOM 0 H THR A 48 6.412 -4.232 -5.522 1.00 0.00 H new ATOM 0 HA THR A 48 3.784 -4.867 -4.828 1.00 0.00 H new ATOM 0 HB THR A 48 5.940 -3.686 -3.032 1.00 0.00 H new ATOM 0 HG1 THR A 48 6.978 -5.397 -3.906 1.00 0.00 H new ATOM 0 HG21 THR A 48 4.866 -5.078 -1.310 1.00 0.00 H new ATOM 0 HG22 THR A 48 3.723 -3.904 -2.004 1.00 0.00 H new ATOM 0 HG23 THR A 48 3.653 -5.612 -2.498 1.00 0.00 H new ATOM 713 N SER A 49 4.604 -1.719 -4.224 1.00 0.00 N ATOM 714 CA SER A 49 4.043 -0.408 -3.931 1.00 0.00 C ATOM 715 C SER A 49 3.117 0.050 -5.048 1.00 0.00 C ATOM 716 O SER A 49 2.055 0.620 -4.799 1.00 0.00 O ATOM 717 CB SER A 49 5.163 0.606 -3.741 1.00 0.00 C ATOM 718 OG SER A 49 5.974 0.692 -4.900 1.00 0.00 O ATOM 0 H SER A 49 5.622 -1.738 -4.291 1.00 0.00 H new ATOM 0 HA SER A 49 3.462 -0.483 -3.012 1.00 0.00 H new ATOM 0 HB2 SER A 49 4.738 1.584 -3.517 1.00 0.00 H new ATOM 0 HB3 SER A 49 5.775 0.321 -2.885 1.00 0.00 H new ATOM 0 HG SER A 49 6.618 -0.047 -4.904 1.00 0.00 H new ATOM 724 N LYS A 50 3.531 -0.211 -6.280 1.00 0.00 N ATOM 725 CA LYS A 50 2.760 0.173 -7.446 1.00 0.00 C ATOM 726 C LYS A 50 1.413 -0.539 -7.453 1.00 0.00 C ATOM 727 O LYS A 50 0.381 0.068 -7.741 1.00 0.00 O ATOM 728 CB LYS A 50 3.543 -0.154 -8.716 1.00 0.00 C ATOM 729 CG LYS A 50 2.934 0.430 -9.979 1.00 0.00 C ATOM 730 CD LYS A 50 3.758 0.105 -11.215 1.00 0.00 C ATOM 731 CE LYS A 50 5.108 0.797 -11.185 1.00 0.00 C ATOM 732 NZ LYS A 50 6.111 0.073 -10.355 1.00 0.00 N ATOM 0 H LYS A 50 4.405 -0.691 -6.495 1.00 0.00 H new ATOM 0 HA LYS A 50 2.578 1.247 -7.410 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.562 0.218 -8.609 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.609 -1.237 -8.823 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.923 0.043 -10.106 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.850 1.512 -9.874 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.903 -0.973 -11.283 1.00 0.00 H new ATOM 0 HD3 LYS A 50 3.212 0.410 -12.108 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.486 0.890 -12.203 1.00 0.00 H new ATOM 0 HE3 LYS A 50 4.984 1.808 -10.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 6.348 0.645 -9.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.716 -0.839 -10.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.971 -0.093 -10.916 1.00 0.00 H new ATOM 746 N LEU A 51 1.422 -1.824 -7.119 1.00 0.00 N ATOM 747 CA LEU A 51 0.195 -2.603 -7.073 1.00 0.00 C ATOM 748 C LEU A 51 -0.635 -2.258 -5.843 1.00 0.00 C ATOM 749 O LEU A 51 -1.859 -2.341 -5.885 1.00 0.00 O ATOM 750 CB LEU A 51 0.489 -4.103 -7.123 1.00 0.00 C ATOM 751 CG LEU A 51 0.930 -4.617 -8.495 1.00 0.00 C ATOM 752 CD1 LEU A 51 1.184 -6.110 -8.453 1.00 0.00 C ATOM 753 CD2 LEU A 51 -0.115 -4.293 -9.548 1.00 0.00 C ATOM 0 H LEU A 51 2.264 -2.346 -6.877 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.389 -2.343 -7.956 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.268 -4.332 -6.396 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.405 -4.646 -6.815 1.00 0.00 H new ATOM 0 HG LEU A 51 1.860 -4.115 -8.761 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.496 -6.454 -9.439 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.969 -6.325 -7.728 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.270 -6.627 -8.162 1.00 0.00 H new ATOM 0 HD21 LEU A 51 0.217 -4.666 -10.517 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -1.060 -4.766 -9.281 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -0.253 -3.213 -9.603 1.00 0.00 H new ATOM 765 N ILE A 52 0.020 -1.881 -4.747 1.00 0.00 N ATOM 766 CA ILE A 52 -0.699 -1.385 -3.583 1.00 0.00 C ATOM 767 C ILE A 52 -1.455 -0.105 -3.920 1.00 0.00 C ATOM 768 O ILE A 52 -2.622 0.041 -3.569 1.00 0.00 O ATOM 769 CB ILE A 52 0.230 -1.118 -2.385 1.00 0.00 C ATOM 770 CG1 ILE A 52 0.889 -2.416 -1.925 1.00 0.00 C ATOM 771 CG2 ILE A 52 -0.549 -0.485 -1.242 1.00 0.00 C ATOM 772 CD1 ILE A 52 1.785 -2.238 -0.723 1.00 0.00 C ATOM 0 H ILE A 52 1.034 -1.910 -4.643 1.00 0.00 H new ATOM 0 HA ILE A 52 -1.401 -2.169 -3.300 1.00 0.00 H new ATOM 0 HB ILE A 52 1.011 -0.425 -2.698 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.114 -3.144 -1.687 1.00 0.00 H new ATOM 0 HG13 ILE A 52 1.473 -2.830 -2.747 1.00 0.00 H new ATOM 0 HG21 ILE A 52 0.121 -0.302 -0.402 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -0.980 0.459 -1.575 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -1.347 -1.158 -0.929 1.00 0.00 H new ATOM 0 HD11 ILE A 52 2.221 -3.199 -0.449 1.00 0.00 H new ATOM 0 HD12 ILE A 52 2.581 -1.534 -0.964 1.00 0.00 H new ATOM 0 HD13 ILE A 52 1.201 -1.853 0.113 1.00 0.00 H new ATOM 784 N TYR A 53 -0.801 0.822 -4.611 1.00 0.00 N ATOM 785 CA TYR A 53 -1.476 2.043 -5.019 1.00 0.00 C ATOM 786 C TYR A 53 -2.552 1.725 -6.053 1.00 0.00 C ATOM 787 O TYR A 53 -3.646 2.288 -6.021 1.00 0.00 O ATOM 788 CB TYR A 53 -0.502 3.086 -5.572 1.00 0.00 C ATOM 789 CG TYR A 53 -1.223 4.331 -6.020 1.00 0.00 C ATOM 790 CD1 TYR A 53 -1.743 5.228 -5.097 1.00 0.00 C ATOM 791 CD2 TYR A 53 -1.334 4.637 -7.372 1.00 0.00 C ATOM 792 CE1 TYR A 53 -2.361 6.392 -5.508 1.00 0.00 C ATOM 793 CE2 TYR A 53 -1.938 5.804 -7.788 1.00 0.00 C ATOM 794 CZ TYR A 53 -2.645 6.571 -6.834 1.00 0.00 C ATOM 795 OH TYR A 53 -3.030 7.850 -7.268 1.00 0.00 O ATOM 0 H TYR A 53 0.176 0.753 -4.895 1.00 0.00 H new ATOM 0 HA TYR A 53 -1.939 2.473 -4.131 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.230 3.344 -4.807 1.00 0.00 H new ATOM 0 HB3 TYR A 53 0.050 2.662 -6.411 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -1.663 5.012 -4.042 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -0.941 3.950 -8.107 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -2.618 7.155 -4.788 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -1.873 6.124 -8.817 1.00 0.00 H new ATOM 0 HH TYR A 53 -3.969 7.832 -7.547 1.00 0.00 H new ATOM 805 N ASP A 54 -2.236 0.805 -6.958 1.00 0.00 N ATOM 806 CA ASP A 54 -3.203 0.320 -7.940 1.00 0.00 C ATOM 807 C ASP A 54 -4.421 -0.258 -7.229 1.00 0.00 C ATOM 808 O ASP A 54 -5.557 -0.107 -7.678 1.00 0.00 O ATOM 809 CB ASP A 54 -2.556 -0.745 -8.830 1.00 0.00 C ATOM 810 CG ASP A 54 -3.538 -1.395 -9.779 1.00 0.00 C ATOM 811 OD1 ASP A 54 -3.839 -0.795 -10.829 1.00 0.00 O ATOM 812 OD2 ASP A 54 -4.021 -2.506 -9.475 1.00 0.00 O ATOM 0 H ASP A 54 -1.313 0.377 -7.033 1.00 0.00 H new ATOM 0 HA ASP A 54 -3.523 1.153 -8.565 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -1.750 -0.290 -9.405 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -2.105 -1.512 -8.201 1.00 0.00 H new ATOM 817 N PHE A 55 -4.152 -0.912 -6.111 1.00 0.00 N ATOM 818 CA PHE A 55 -5.183 -1.428 -5.228 1.00 0.00 C ATOM 819 C PHE A 55 -6.070 -0.297 -4.729 1.00 0.00 C ATOM 820 O PHE A 55 -7.289 -0.342 -4.872 1.00 0.00 O ATOM 821 CB PHE A 55 -4.526 -2.142 -4.042 1.00 0.00 C ATOM 822 CG PHE A 55 -5.464 -2.436 -2.914 1.00 0.00 C ATOM 823 CD1 PHE A 55 -6.309 -3.543 -2.952 1.00 0.00 C ATOM 824 CD2 PHE A 55 -5.498 -1.609 -1.808 1.00 0.00 C ATOM 825 CE1 PHE A 55 -7.159 -3.808 -1.901 1.00 0.00 C ATOM 826 CE2 PHE A 55 -6.348 -1.871 -0.760 1.00 0.00 C ATOM 827 CZ PHE A 55 -7.224 -2.987 -0.848 1.00 0.00 C ATOM 0 H PHE A 55 -3.203 -1.101 -5.789 1.00 0.00 H new ATOM 0 HA PHE A 55 -5.803 -2.134 -5.779 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.089 -3.078 -4.391 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -3.707 -1.527 -3.669 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -6.298 -4.198 -3.811 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -4.849 -0.747 -1.766 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -7.781 -4.690 -1.928 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -6.350 -1.239 0.116 1.00 0.00 H new ATOM 0 HZ PHE A 55 -7.943 -3.172 -0.063 1.00 0.00 H new ATOM 837 N ILE A 56 -5.432 0.709 -4.149 1.00 0.00 N ATOM 838 CA ILE A 56 -6.121 1.866 -3.604 1.00 0.00 C ATOM 839 C ILE A 56 -6.975 2.541 -4.675 1.00 0.00 C ATOM 840 O ILE A 56 -8.119 2.924 -4.426 1.00 0.00 O ATOM 841 CB ILE A 56 -5.094 2.858 -3.022 1.00 0.00 C ATOM 842 CG1 ILE A 56 -4.275 2.153 -1.936 1.00 0.00 C ATOM 843 CG2 ILE A 56 -5.780 4.091 -2.459 1.00 0.00 C ATOM 844 CD1 ILE A 56 -3.180 3.003 -1.336 1.00 0.00 C ATOM 0 H ILE A 56 -4.418 0.744 -4.044 1.00 0.00 H new ATOM 0 HA ILE A 56 -6.785 1.536 -2.805 1.00 0.00 H new ATOM 0 HB ILE A 56 -4.431 3.190 -3.821 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -4.948 1.832 -1.140 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.830 1.253 -2.359 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -5.031 4.772 -2.056 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -6.336 4.592 -3.251 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -6.466 3.795 -1.665 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -2.649 2.429 -0.576 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -2.482 3.303 -2.118 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -3.617 3.891 -0.880 1.00 0.00 H new ATOM 856 N GLU A 57 -6.411 2.657 -5.867 1.00 0.00 N ATOM 857 CA GLU A 57 -7.139 3.150 -7.029 1.00 0.00 C ATOM 858 C GLU A 57 -8.381 2.299 -7.295 1.00 0.00 C ATOM 859 O GLU A 57 -9.489 2.818 -7.414 1.00 0.00 O ATOM 860 CB GLU A 57 -6.226 3.113 -8.251 1.00 0.00 C ATOM 861 CG GLU A 57 -5.272 4.291 -8.357 1.00 0.00 C ATOM 862 CD GLU A 57 -5.982 5.596 -8.653 1.00 0.00 C ATOM 863 OE1 GLU A 57 -6.702 5.676 -9.671 1.00 0.00 O ATOM 864 OE2 GLU A 57 -5.848 6.543 -7.850 1.00 0.00 O ATOM 0 H GLU A 57 -5.439 2.413 -6.057 1.00 0.00 H new ATOM 0 HA GLU A 57 -7.457 4.174 -6.831 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -5.645 2.191 -8.227 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -6.842 3.078 -9.149 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -4.717 4.388 -7.424 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -4.543 4.093 -9.143 1.00 0.00 H new ATOM 871 N ASP A 58 -8.176 0.988 -7.363 1.00 0.00 N ATOM 872 CA ASP A 58 -9.247 0.033 -7.662 1.00 0.00 C ATOM 873 C ASP A 58 -10.384 0.102 -6.641 1.00 0.00 C ATOM 874 O ASP A 58 -11.542 -0.141 -6.979 1.00 0.00 O ATOM 875 CB ASP A 58 -8.683 -1.391 -7.713 1.00 0.00 C ATOM 876 CG ASP A 58 -9.761 -2.449 -7.873 1.00 0.00 C ATOM 877 OD1 ASP A 58 -10.305 -2.582 -8.990 1.00 0.00 O ATOM 878 OD2 ASP A 58 -10.069 -3.150 -6.892 1.00 0.00 O ATOM 0 H ASP A 58 -7.265 0.554 -7.213 1.00 0.00 H new ATOM 0 HA ASP A 58 -9.659 0.303 -8.634 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -7.980 -1.468 -8.542 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -8.122 -1.587 -6.799 1.00 0.00 H new ATOM 883 N GLN A 59 -10.052 0.440 -5.397 1.00 0.00 N ATOM 884 CA GLN A 59 -11.053 0.511 -4.331 1.00 0.00 C ATOM 885 C GLN A 59 -11.962 1.726 -4.518 1.00 0.00 C ATOM 886 O GLN A 59 -13.033 1.819 -3.917 1.00 0.00 O ATOM 887 CB GLN A 59 -10.386 0.582 -2.949 1.00 0.00 C ATOM 888 CG GLN A 59 -9.393 -0.539 -2.667 1.00 0.00 C ATOM 889 CD GLN A 59 -9.978 -1.926 -2.852 1.00 0.00 C ATOM 890 OE1 GLN A 59 -9.812 -2.476 -4.039 1.00 0.00 O flip ATOM 891 NE2 GLN A 59 -10.535 -2.512 -1.930 1.00 0.00 N flip ATOM 0 H GLN A 59 -9.103 0.668 -5.102 1.00 0.00 H new ATOM 0 HA GLN A 59 -11.653 -0.397 -4.387 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -9.871 1.538 -2.857 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -11.162 0.564 -2.184 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -8.532 -0.425 -3.326 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -9.027 -0.441 -1.645 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -10.644 -2.053 -1.026 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -10.889 -3.459 -2.067 1.00 0.00 H new ATOM 900 N GLY A 60 -11.538 2.652 -5.370 1.00 0.00 N ATOM 901 CA GLY A 60 -12.300 3.864 -5.585 1.00 0.00 C ATOM 902 C GLY A 60 -11.515 5.109 -5.216 1.00 0.00 C ATOM 903 O GLY A 60 -12.068 6.207 -5.161 1.00 0.00 O ATOM 0 H GLY A 60 -10.679 2.583 -5.916 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -12.599 3.922 -6.632 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -13.215 3.825 -4.994 1.00 0.00 H new ATOM 907 N GLY A 61 -10.228 4.933 -4.950 1.00 0.00 N ATOM 908 CA GLY A 61 -9.367 6.062 -4.665 1.00 0.00 C ATOM 909 C GLY A 61 -8.848 6.057 -3.242 1.00 0.00 C ATOM 910 O GLY A 61 -9.150 5.150 -2.466 1.00 0.00 O ATOM 0 H GLY A 61 -9.764 4.025 -4.927 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -8.523 6.054 -5.355 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -9.916 6.987 -4.844 1.00 0.00 H new ATOM 914 N LEU A 62 -8.081 7.088 -2.899 1.00 0.00 N ATOM 915 CA LEU A 62 -7.406 7.167 -1.606 1.00 0.00 C ATOM 916 C LEU A 62 -8.397 7.154 -0.441 1.00 0.00 C ATOM 917 O LEU A 62 -8.141 6.536 0.593 1.00 0.00 O ATOM 918 CB LEU A 62 -6.545 8.431 -1.547 1.00 0.00 C ATOM 919 CG LEU A 62 -5.599 8.518 -0.347 1.00 0.00 C ATOM 920 CD1 LEU A 62 -4.613 7.358 -0.355 1.00 0.00 C ATOM 921 CD2 LEU A 62 -4.858 9.845 -0.350 1.00 0.00 C ATOM 0 H LEU A 62 -7.910 7.889 -3.506 1.00 0.00 H new ATOM 0 HA LEU A 62 -6.773 6.285 -1.508 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -5.954 8.492 -2.461 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -7.203 9.300 -1.535 1.00 0.00 H new ATOM 0 HG LEU A 62 -6.194 8.455 0.564 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -3.950 7.438 0.506 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.159 6.416 -0.306 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -4.023 7.388 -1.271 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -4.190 9.890 0.510 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -4.276 9.935 -1.267 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -5.576 10.663 -0.295 1.00 0.00 H new ATOM 933 N GLU A 63 -9.529 7.829 -0.614 1.00 0.00 N ATOM 934 CA GLU A 63 -10.527 7.928 0.446 1.00 0.00 C ATOM 935 C GLU A 63 -11.153 6.575 0.760 1.00 0.00 C ATOM 936 O GLU A 63 -11.517 6.310 1.904 1.00 0.00 O ATOM 937 CB GLU A 63 -11.634 8.912 0.069 1.00 0.00 C ATOM 938 CG GLU A 63 -11.202 10.363 0.067 1.00 0.00 C ATOM 939 CD GLU A 63 -12.376 11.301 -0.116 1.00 0.00 C ATOM 940 OE1 GLU A 63 -13.106 11.545 0.867 1.00 0.00 O ATOM 941 OE2 GLU A 63 -12.594 11.766 -1.248 1.00 0.00 O ATOM 0 H GLU A 63 -9.778 8.315 -1.476 1.00 0.00 H new ATOM 0 HA GLU A 63 -10.005 8.289 1.333 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -12.011 8.656 -0.921 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -12.463 8.793 0.766 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -10.697 10.593 1.005 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -10.479 10.526 -0.733 1.00 0.00 H new ATOM 948 N ALA A 64 -11.272 5.725 -0.252 1.00 0.00 N ATOM 949 CA ALA A 64 -11.960 4.450 -0.106 1.00 0.00 C ATOM 950 C ALA A 64 -11.286 3.568 0.937 1.00 0.00 C ATOM 951 O ALA A 64 -11.911 3.174 1.917 1.00 0.00 O ATOM 952 CB ALA A 64 -12.028 3.730 -1.441 1.00 0.00 C ATOM 0 H ALA A 64 -10.899 5.897 -1.186 1.00 0.00 H new ATOM 0 HA ALA A 64 -12.974 4.657 0.237 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -12.545 2.779 -1.315 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -12.570 4.345 -2.159 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -11.018 3.548 -1.808 1.00 0.00 H new ATOM 958 N VAL A 65 -9.996 3.314 0.749 1.00 0.00 N ATOM 959 CA VAL A 65 -9.264 2.366 1.588 1.00 0.00 C ATOM 960 C VAL A 65 -9.277 2.808 3.046 1.00 0.00 C ATOM 961 O VAL A 65 -9.343 1.990 3.963 1.00 0.00 O ATOM 962 CB VAL A 65 -7.807 2.216 1.109 1.00 0.00 C ATOM 963 CG1 VAL A 65 -7.069 1.158 1.914 1.00 0.00 C ATOM 964 CG2 VAL A 65 -7.769 1.881 -0.372 1.00 0.00 C ATOM 0 H VAL A 65 -9.432 3.752 0.021 1.00 0.00 H new ATOM 0 HA VAL A 65 -9.765 1.401 1.505 1.00 0.00 H new ATOM 0 HB VAL A 65 -7.301 3.169 1.266 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -6.044 1.075 1.553 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -7.061 1.441 2.966 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -7.572 0.198 1.801 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -6.733 1.778 -0.695 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -8.298 0.944 -0.547 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -8.248 2.680 -0.938 1.00 0.00 H new ATOM 974 N ARG A 66 -9.242 4.114 3.244 1.00 0.00 N ATOM 975 CA ARG A 66 -9.256 4.693 4.577 1.00 0.00 C ATOM 976 C ARG A 66 -10.589 4.428 5.276 1.00 0.00 C ATOM 977 O ARG A 66 -10.646 4.259 6.496 1.00 0.00 O ATOM 978 CB ARG A 66 -9.011 6.199 4.490 1.00 0.00 C ATOM 979 CG ARG A 66 -7.654 6.567 3.915 1.00 0.00 C ATOM 980 CD ARG A 66 -7.384 8.058 4.042 1.00 0.00 C ATOM 981 NE ARG A 66 -7.392 8.494 5.438 1.00 0.00 N ATOM 982 CZ ARG A 66 -7.074 9.720 5.848 1.00 0.00 C ATOM 983 NH1 ARG A 66 -6.775 10.664 4.963 1.00 0.00 N ATOM 984 NH2 ARG A 66 -7.064 9.998 7.147 1.00 0.00 N ATOM 0 H ARG A 66 -9.203 4.800 2.490 1.00 0.00 H new ATOM 0 HA ARG A 66 -8.463 4.226 5.161 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -9.790 6.650 3.875 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -9.102 6.631 5.487 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -6.874 6.009 4.433 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -7.611 6.276 2.865 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -6.419 8.292 3.594 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -8.138 8.613 3.483 1.00 0.00 H new ATOM 0 HE ARG A 66 -7.660 7.811 6.147 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -6.789 10.451 3.966 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -6.532 11.602 5.281 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -7.299 9.274 7.825 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -6.821 10.936 7.466 1.00 0.00 H new ATOM 998 N GLN A 67 -11.656 4.376 4.494 1.00 0.00 N ATOM 999 CA GLN A 67 -12.999 4.255 5.038 1.00 0.00 C ATOM 1000 C GLN A 67 -13.466 2.806 5.108 1.00 0.00 C ATOM 1001 O GLN A 67 -14.275 2.461 5.972 1.00 0.00 O ATOM 1002 CB GLN A 67 -13.981 5.081 4.214 1.00 0.00 C ATOM 1003 CG GLN A 67 -13.699 6.573 4.275 1.00 0.00 C ATOM 1004 CD GLN A 67 -14.599 7.381 3.369 1.00 0.00 C ATOM 1005 OE1 GLN A 67 -15.675 7.823 3.770 1.00 0.00 O ATOM 1006 NE2 GLN A 67 -14.158 7.584 2.141 1.00 0.00 N ATOM 0 H GLN A 67 -11.617 4.416 3.476 1.00 0.00 H new ATOM 0 HA GLN A 67 -12.968 4.638 6.058 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -13.942 4.752 3.176 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -14.994 4.893 4.571 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -13.821 6.919 5.302 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -12.660 6.752 4.000 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -13.259 7.198 1.852 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -14.716 8.127 1.482 1.00 0.00 H new ATOM 1015 N GLU A 68 -12.953 1.952 4.219 1.00 0.00 N ATOM 1016 CA GLU A 68 -13.399 0.556 4.162 1.00 0.00 C ATOM 1017 C GLU A 68 -13.081 -0.183 5.452 1.00 0.00 C ATOM 1018 O GLU A 68 -13.656 -1.235 5.725 1.00 0.00 O ATOM 1019 CB GLU A 68 -12.797 -0.185 2.972 1.00 0.00 C ATOM 1020 CG GLU A 68 -13.082 0.487 1.647 1.00 0.00 C ATOM 1021 CD GLU A 68 -13.104 -0.479 0.484 1.00 0.00 C ATOM 1022 OE1 GLU A 68 -12.585 -1.605 0.642 1.00 0.00 O ATOM 1023 OE2 GLU A 68 -13.613 -0.110 -0.593 1.00 0.00 O ATOM 0 H GLU A 68 -12.237 2.198 3.536 1.00 0.00 H new ATOM 0 HA GLU A 68 -14.481 0.580 4.034 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -11.718 -0.263 3.108 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -13.189 -1.202 2.949 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -14.043 0.998 1.705 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -12.326 1.250 1.463 1.00 0.00 H new ATOM 1030 N MET A 69 -12.181 0.389 6.246 1.00 0.00 N ATOM 1031 CA MET A 69 -11.888 -0.124 7.584 1.00 0.00 C ATOM 1032 C MET A 69 -13.171 -0.286 8.398 1.00 0.00 C ATOM 1033 O MET A 69 -13.321 -1.226 9.176 1.00 0.00 O ATOM 1034 CB MET A 69 -10.943 0.814 8.323 1.00 0.00 C ATOM 1035 CG MET A 69 -9.519 0.726 7.827 1.00 0.00 C ATOM 1036 SD MET A 69 -8.379 1.706 8.808 1.00 0.00 S ATOM 1037 CE MET A 69 -6.845 1.028 8.199 1.00 0.00 C ATOM 0 H MET A 69 -11.638 1.213 5.986 1.00 0.00 H new ATOM 0 HA MET A 69 -11.413 -1.098 7.467 1.00 0.00 H new ATOM 0 HB2 MET A 69 -11.298 1.839 8.214 1.00 0.00 H new ATOM 0 HB3 MET A 69 -10.967 0.581 9.387 1.00 0.00 H new ATOM 0 HG2 MET A 69 -9.199 -0.316 7.839 1.00 0.00 H new ATOM 0 HG3 MET A 69 -9.479 1.060 6.790 1.00 0.00 H new ATOM 0 HE1 MET A 69 -6.454 0.309 8.919 1.00 0.00 H new ATOM 0 HE2 MET A 69 -7.021 0.529 7.246 1.00 0.00 H new ATOM 0 HE3 MET A 69 -6.122 1.832 8.060 1.00 0.00 H new ATOM 1047 N ARG A 70 -14.085 0.654 8.207 1.00 0.00 N ATOM 1048 CA ARG A 70 -15.355 0.666 8.907 1.00 0.00 C ATOM 1049 C ARG A 70 -16.512 0.601 7.912 1.00 0.00 C ATOM 1050 O ARG A 70 -17.666 0.859 8.255 1.00 0.00 O ATOM 1051 CB ARG A 70 -15.431 1.935 9.754 1.00 0.00 C ATOM 1052 CG ARG A 70 -15.144 3.204 8.964 1.00 0.00 C ATOM 1053 CD ARG A 70 -14.890 4.397 9.871 1.00 0.00 C ATOM 1054 NE ARG A 70 -16.116 4.923 10.462 1.00 0.00 N ATOM 1055 CZ ARG A 70 -16.281 6.200 10.798 1.00 0.00 C ATOM 1056 NH1 ARG A 70 -15.281 7.063 10.658 1.00 0.00 N ATOM 1057 NH2 ARG A 70 -17.442 6.610 11.288 1.00 0.00 N ATOM 0 H ARG A 70 -13.963 1.432 7.559 1.00 0.00 H new ATOM 0 HA ARG A 70 -15.432 -0.207 9.556 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -16.424 2.008 10.198 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -14.719 1.858 10.576 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -14.276 3.044 8.325 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -15.987 3.421 8.308 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -14.204 4.105 10.666 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -14.399 5.185 9.300 1.00 0.00 H new ATOM 0 HE ARG A 70 -16.888 4.277 10.626 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -14.383 6.748 10.292 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -15.411 8.041 10.917 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -18.208 5.947 11.407 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -17.570 7.589 11.546 1.00 0.00 H new ATOM 1203 N VAL B 79 -10.734 -3.618 4.626 1.00 0.00 N ATOM 1204 CA VAL B 79 -10.080 -3.619 3.317 1.00 0.00 C ATOM 1205 C VAL B 79 -8.686 -4.277 3.345 1.00 0.00 C ATOM 1206 O VAL B 79 -8.149 -4.658 2.305 1.00 0.00 O ATOM 1207 CB VAL B 79 -10.001 -2.169 2.762 1.00 0.00 C ATOM 1208 CG1 VAL B 79 -9.404 -1.221 3.782 1.00 0.00 C ATOM 1209 CG2 VAL B 79 -9.212 -2.092 1.469 1.00 0.00 C ATOM 0 HA VAL B 79 -10.690 -4.227 2.650 1.00 0.00 H new ATOM 0 HB VAL B 79 -11.026 -1.865 2.551 1.00 0.00 H new ATOM 0 HG11 VAL B 79 -9.362 -0.215 3.364 1.00 0.00 H new ATOM 0 HG12 VAL B 79 -10.023 -1.215 4.679 1.00 0.00 H new ATOM 0 HG13 VAL B 79 -8.397 -1.549 4.038 1.00 0.00 H new ATOM 0 HG21 VAL B 79 -9.185 -1.060 1.120 1.00 0.00 H new ATOM 0 HG22 VAL B 79 -8.195 -2.444 1.642 1.00 0.00 H new ATOM 0 HG23 VAL B 79 -9.689 -2.717 0.714 1.00 0.00 H new ATOM 1219 N ALA B 80 -8.118 -4.447 4.532 1.00 0.00 N ATOM 1220 CA ALA B 80 -6.800 -5.068 4.677 1.00 0.00 C ATOM 1221 C ALA B 80 -6.702 -6.416 3.955 1.00 0.00 C ATOM 1222 O ALA B 80 -5.719 -6.692 3.257 1.00 0.00 O ATOM 1223 CB ALA B 80 -6.485 -5.254 6.141 1.00 0.00 C ATOM 0 H ALA B 80 -8.548 -4.164 5.413 1.00 0.00 H new ATOM 0 HA ALA B 80 -6.075 -4.399 4.215 1.00 0.00 H new ATOM 0 HB1 ALA B 80 -5.504 -5.716 6.246 1.00 0.00 H new ATOM 0 HB2 ALA B 80 -6.485 -4.284 6.639 1.00 0.00 H new ATOM 0 HB3 ALA B 80 -7.239 -5.896 6.597 1.00 0.00 H new ATOM 1229 N GLN B 81 -7.724 -7.250 4.119 1.00 0.00 N ATOM 1230 CA GLN B 81 -7.743 -8.578 3.507 1.00 0.00 C ATOM 1231 C GLN B 81 -7.706 -8.466 1.993 1.00 0.00 C ATOM 1232 O GLN B 81 -7.139 -9.314 1.299 1.00 0.00 O ATOM 1233 CB GLN B 81 -9.013 -9.336 3.917 1.00 0.00 C ATOM 1234 CG GLN B 81 -10.295 -8.619 3.504 1.00 0.00 C ATOM 1235 CD GLN B 81 -11.543 -9.467 3.655 1.00 0.00 C ATOM 1236 OE1 GLN B 81 -11.399 -10.767 3.497 1.00 0.00 O flip ATOM 1237 NE2 GLN B 81 -12.634 -8.954 3.899 1.00 0.00 N flip ATOM 0 H GLN B 81 -8.553 -7.031 4.672 1.00 0.00 H new ATOM 0 HA GLN B 81 -6.864 -9.121 3.853 1.00 0.00 H new ATOM 0 HB2 GLN B 81 -8.998 -10.329 3.468 1.00 0.00 H new ATOM 0 HB3 GLN B 81 -9.013 -9.475 4.998 1.00 0.00 H new ATOM 0 HG2 GLN B 81 -10.405 -7.716 4.104 1.00 0.00 H new ATOM 0 HG3 GLN B 81 -10.205 -8.302 2.465 1.00 0.00 H new ATOM 0 HE21 GLN B 81 -12.708 -7.943 4.015 1.00 0.00 H new ATOM 0 HE22 GLN B 81 -13.465 -9.539 3.985 1.00 0.00 H new ATOM 1246 N ARG B 82 -8.287 -7.387 1.503 1.00 0.00 N ATOM 1247 CA ARG B 82 -8.456 -7.169 0.091 1.00 0.00 C ATOM 1248 C ARG B 82 -7.118 -6.872 -0.573 1.00 0.00 C ATOM 1249 O ARG B 82 -6.961 -7.016 -1.786 1.00 0.00 O ATOM 1250 CB ARG B 82 -9.408 -6.014 -0.076 1.00 0.00 C ATOM 1251 CG ARG B 82 -10.484 -6.274 -1.092 1.00 0.00 C ATOM 1252 CD ARG B 82 -10.025 -5.960 -2.503 1.00 0.00 C ATOM 1253 NE ARG B 82 -11.104 -6.102 -3.476 1.00 0.00 N ATOM 1254 CZ ARG B 82 -11.002 -5.747 -4.755 1.00 0.00 C ATOM 1255 NH1 ARG B 82 -9.848 -5.295 -5.233 1.00 0.00 N ATOM 1256 NH2 ARG B 82 -12.049 -5.855 -5.559 1.00 0.00 N ATOM 0 H ARG B 82 -8.656 -6.635 2.085 1.00 0.00 H new ATOM 0 HA ARG B 82 -8.857 -8.062 -0.388 1.00 0.00 H new ATOM 0 HB2 ARG B 82 -9.871 -5.792 0.885 1.00 0.00 H new ATOM 0 HB3 ARG B 82 -8.846 -5.128 -0.371 1.00 0.00 H new ATOM 0 HG2 ARG B 82 -10.791 -7.318 -1.035 1.00 0.00 H new ATOM 0 HG3 ARG B 82 -11.360 -5.671 -0.854 1.00 0.00 H new ATOM 0 HD2 ARG B 82 -9.636 -4.942 -2.539 1.00 0.00 H new ATOM 0 HD3 ARG B 82 -9.204 -6.624 -2.773 1.00 0.00 H new ATOM 0 HE ARG B 82 -11.989 -6.497 -3.157 1.00 0.00 H new ATOM 0 HH11 ARG B 82 -9.037 -5.219 -4.620 1.00 0.00 H new ATOM 0 HH12 ARG B 82 -9.773 -5.024 -6.213 1.00 0.00 H new ATOM 0 HH21 ARG B 82 -12.934 -6.210 -5.198 1.00 0.00 H new ATOM 0 HH22 ARG B 82 -11.970 -5.583 -6.539 1.00 0.00 H new ATOM 1270 N LEU B 83 -6.147 -6.479 0.241 1.00 0.00 N ATOM 1271 CA LEU B 83 -4.841 -6.100 -0.266 1.00 0.00 C ATOM 1272 C LEU B 83 -3.976 -7.334 -0.421 1.00 0.00 C ATOM 1273 O LEU B 83 -3.202 -7.444 -1.370 1.00 0.00 O ATOM 1274 CB LEU B 83 -4.157 -5.103 0.672 1.00 0.00 C ATOM 1275 CG LEU B 83 -3.526 -3.886 -0.007 1.00 0.00 C ATOM 1276 CD1 LEU B 83 -2.878 -2.970 1.013 1.00 0.00 C ATOM 1277 CD2 LEU B 83 -2.518 -4.303 -1.069 1.00 0.00 C ATOM 0 H LEU B 83 -6.242 -6.415 1.255 1.00 0.00 H new ATOM 0 HA LEU B 83 -4.974 -5.621 -1.236 1.00 0.00 H new ATOM 0 HB2 LEU B 83 -4.890 -4.752 1.398 1.00 0.00 H new ATOM 0 HB3 LEU B 83 -3.382 -5.629 1.230 1.00 0.00 H new ATOM 0 HG LEU B 83 -4.326 -3.336 -0.502 1.00 0.00 H new ATOM 0 HD11 LEU B 83 -2.437 -2.113 0.504 1.00 0.00 H new ATOM 0 HD12 LEU B 83 -3.631 -2.624 1.721 1.00 0.00 H new ATOM 0 HD13 LEU B 83 -2.100 -3.514 1.548 1.00 0.00 H new ATOM 0 HD21 LEU B 83 -2.088 -3.414 -1.532 1.00 0.00 H new ATOM 0 HD22 LEU B 83 -1.725 -4.891 -0.607 1.00 0.00 H new ATOM 0 HD23 LEU B 83 -3.018 -4.903 -1.830 1.00 0.00 H new ATOM 1289 N MET B 84 -4.129 -8.272 0.512 1.00 0.00 N ATOM 1290 CA MET B 84 -3.379 -9.519 0.456 1.00 0.00 C ATOM 1291 C MET B 84 -3.631 -10.213 -0.874 1.00 0.00 C ATOM 1292 O MET B 84 -2.711 -10.719 -1.513 1.00 0.00 O ATOM 1293 CB MET B 84 -3.781 -10.440 1.606 1.00 0.00 C ATOM 1294 CG MET B 84 -3.536 -9.851 2.980 1.00 0.00 C ATOM 1295 SD MET B 84 -4.082 -10.948 4.301 1.00 0.00 S ATOM 1296 CE MET B 84 -3.584 -10.005 5.739 1.00 0.00 C ATOM 0 H MET B 84 -4.761 -8.191 1.309 1.00 0.00 H new ATOM 0 HA MET B 84 -2.317 -9.291 0.549 1.00 0.00 H new ATOM 0 HB2 MET B 84 -4.839 -10.684 1.510 1.00 0.00 H new ATOM 0 HB3 MET B 84 -3.229 -11.376 1.519 1.00 0.00 H new ATOM 0 HG2 MET B 84 -2.473 -9.643 3.099 1.00 0.00 H new ATOM 0 HG3 MET B 84 -4.058 -8.898 3.063 1.00 0.00 H new ATOM 0 HE1 MET B 84 -3.788 -10.582 6.641 1.00 0.00 H new ATOM 0 HE2 MET B 84 -2.517 -9.788 5.681 1.00 0.00 H new ATOM 0 HE3 MET B 84 -4.143 -9.070 5.772 1.00 0.00 H new ATOM 1306 N GLN B 85 -4.891 -10.196 -1.289 1.00 0.00 N ATOM 1307 CA GLN B 85 -5.300 -10.778 -2.560 1.00 0.00 C ATOM 1308 C GLN B 85 -4.635 -10.066 -3.726 1.00 0.00 C ATOM 1309 O GLN B 85 -4.019 -10.698 -4.579 1.00 0.00 O ATOM 1310 CB GLN B 85 -6.818 -10.681 -2.717 1.00 0.00 C ATOM 1311 CG GLN B 85 -7.587 -11.507 -1.708 1.00 0.00 C ATOM 1312 CD GLN B 85 -7.369 -12.990 -1.905 1.00 0.00 C ATOM 1313 OE1 GLN B 85 -6.449 -13.573 -1.336 1.00 0.00 O ATOM 1314 NE2 GLN B 85 -8.211 -13.606 -2.717 1.00 0.00 N ATOM 0 H GLN B 85 -5.655 -9.780 -0.756 1.00 0.00 H new ATOM 0 HA GLN B 85 -4.992 -11.824 -2.563 1.00 0.00 H new ATOM 0 HB2 GLN B 85 -7.118 -9.637 -2.624 1.00 0.00 H new ATOM 0 HB3 GLN B 85 -7.092 -11.003 -3.722 1.00 0.00 H new ATOM 0 HG2 GLN B 85 -7.280 -11.226 -0.701 1.00 0.00 H new ATOM 0 HG3 GLN B 85 -8.650 -11.283 -1.791 1.00 0.00 H new ATOM 0 HE21 GLN B 85 -8.961 -13.081 -3.168 1.00 0.00 H new ATOM 0 HE22 GLN B 85 -8.111 -14.606 -2.892 1.00 0.00 H new ATOM 1323 N HIS B 86 -4.743 -8.744 -3.728 1.00 0.00 N ATOM 1324 CA HIS B 86 -4.311 -7.934 -4.863 1.00 0.00 C ATOM 1325 C HIS B 86 -2.811 -8.068 -5.114 1.00 0.00 C ATOM 1326 O HIS B 86 -2.337 -7.869 -6.232 1.00 0.00 O ATOM 1327 CB HIS B 86 -4.679 -6.472 -4.622 1.00 0.00 C ATOM 1328 CG HIS B 86 -4.655 -5.638 -5.864 1.00 0.00 C ATOM 1329 ND1 HIS B 86 -5.634 -5.715 -6.828 1.00 0.00 N ATOM 1330 CD2 HIS B 86 -3.778 -4.701 -6.293 1.00 0.00 C ATOM 1331 CE1 HIS B 86 -5.365 -4.864 -7.796 1.00 0.00 C ATOM 1332 NE2 HIS B 86 -4.245 -4.237 -7.497 1.00 0.00 N ATOM 0 H HIS B 86 -5.128 -8.206 -2.952 1.00 0.00 H new ATOM 0 HA HIS B 86 -4.825 -8.297 -5.753 1.00 0.00 H new ATOM 0 HB2 HIS B 86 -5.675 -6.424 -4.181 1.00 0.00 H new ATOM 0 HB3 HIS B 86 -3.987 -6.047 -3.895 1.00 0.00 H new ATOM 0 HD2 HIS B 86 -2.881 -4.380 -5.784 1.00 0.00 H new ATOM 0 HE1 HIS B 86 -5.960 -4.707 -8.683 1.00 0.00 H new ATOM 0 HE2 HIS B 86 -3.797 -3.521 -8.069 1.00 0.00 H new ATOM 1341 N LEU B 87 -2.066 -8.388 -4.070 1.00 0.00 N ATOM 1342 CA LEU B 87 -0.638 -8.600 -4.199 1.00 0.00 C ATOM 1343 C LEU B 87 -0.341 -10.051 -4.573 1.00 0.00 C ATOM 1344 O LEU B 87 0.383 -10.323 -5.536 1.00 0.00 O ATOM 1345 CB LEU B 87 0.061 -8.233 -2.889 1.00 0.00 C ATOM 1346 CG LEU B 87 -0.131 -6.785 -2.443 1.00 0.00 C ATOM 1347 CD1 LEU B 87 0.481 -6.570 -1.069 1.00 0.00 C ATOM 1348 CD2 LEU B 87 0.475 -5.831 -3.462 1.00 0.00 C ATOM 0 H LEU B 87 -2.428 -8.506 -3.124 1.00 0.00 H new ATOM 0 HA LEU B 87 -0.259 -7.959 -4.995 1.00 0.00 H new ATOM 0 HB2 LEU B 87 -0.305 -8.892 -2.102 1.00 0.00 H new ATOM 0 HB3 LEU B 87 1.128 -8.427 -2.997 1.00 0.00 H new ATOM 0 HG LEU B 87 -1.199 -6.578 -2.377 1.00 0.00 H new ATOM 0 HD11 LEU B 87 0.336 -5.533 -0.764 1.00 0.00 H new ATOM 0 HD12 LEU B 87 -0.001 -7.231 -0.348 1.00 0.00 H new ATOM 0 HD13 LEU B 87 1.548 -6.792 -1.107 1.00 0.00 H new ATOM 0 HD21 LEU B 87 0.330 -4.803 -3.129 1.00 0.00 H new ATOM 0 HD22 LEU B 87 1.542 -6.033 -3.560 1.00 0.00 H new ATOM 0 HD23 LEU B 87 -0.012 -5.972 -4.427 1.00 0.00 H new ATOM 1360 N ALA B 88 -0.936 -10.972 -3.823 1.00 0.00 N ATOM 1361 CA ALA B 88 -0.693 -12.404 -3.999 1.00 0.00 C ATOM 1362 C ALA B 88 -1.073 -12.891 -5.395 1.00 0.00 C ATOM 1363 O ALA B 88 -0.446 -13.807 -5.931 1.00 0.00 O ATOM 1364 CB ALA B 88 -1.460 -13.196 -2.949 1.00 0.00 C ATOM 0 H ALA B 88 -1.598 -10.751 -3.079 1.00 0.00 H new ATOM 0 HA ALA B 88 0.378 -12.567 -3.877 1.00 0.00 H new ATOM 0 HB1 ALA B 88 -1.273 -14.261 -3.088 1.00 0.00 H new ATOM 0 HB2 ALA B 88 -1.130 -12.896 -1.954 1.00 0.00 H new ATOM 0 HB3 ALA B 88 -2.527 -12.999 -3.052 1.00 0.00 H new ATOM 1370 N GLU B 89 -2.086 -12.270 -5.983 1.00 0.00 N ATOM 1371 CA GLU B 89 -2.621 -12.713 -7.266 1.00 0.00 C ATOM 1372 C GLU B 89 -1.665 -12.429 -8.428 1.00 0.00 C ATOM 1373 O GLU B 89 -1.774 -13.051 -9.483 1.00 0.00 O ATOM 1374 CB GLU B 89 -3.967 -12.043 -7.549 1.00 0.00 C ATOM 1375 CG GLU B 89 -3.873 -10.534 -7.711 1.00 0.00 C ATOM 1376 CD GLU B 89 -5.151 -9.915 -8.229 1.00 0.00 C ATOM 1377 OE1 GLU B 89 -5.393 -9.992 -9.455 1.00 0.00 O ATOM 1378 OE2 GLU B 89 -5.904 -9.331 -7.427 1.00 0.00 O ATOM 0 H GLU B 89 -2.557 -11.454 -5.591 1.00 0.00 H new ATOM 0 HA GLU B 89 -2.751 -13.793 -7.191 1.00 0.00 H new ATOM 0 HB2 GLU B 89 -4.393 -12.472 -8.456 1.00 0.00 H new ATOM 0 HB3 GLU B 89 -4.655 -12.271 -6.735 1.00 0.00 H new ATOM 0 HG2 GLU B 89 -3.622 -10.086 -6.750 1.00 0.00 H new ATOM 0 HG3 GLU B 89 -3.058 -10.298 -8.395 1.00 0.00 H new ATOM 1385 N HIS B 90 -0.731 -11.500 -8.244 1.00 0.00 N ATOM 1386 CA HIS B 90 0.118 -11.063 -9.352 1.00 0.00 C ATOM 1387 C HIS B 90 1.508 -11.688 -9.299 1.00 0.00 C ATOM 1388 O HIS B 90 1.908 -12.409 -10.215 1.00 0.00 O ATOM 1389 CB HIS B 90 0.242 -9.534 -9.385 1.00 0.00 C ATOM 1390 CG HIS B 90 -0.963 -8.828 -9.933 1.00 0.00 C ATOM 1391 ND1 HIS B 90 -1.931 -8.112 -9.314 1.00 0.00 N flip ATOM 1392 CD2 HIS B 90 -1.278 -8.808 -11.273 1.00 0.00 C flip ATOM 1393 CE1 HIS B 90 -2.803 -7.681 -10.282 1.00 0.00 C flip ATOM 1394 NE2 HIS B 90 -2.386 -8.114 -11.453 1.00 0.00 N flip ATOM 0 H HIS B 90 -0.543 -11.040 -7.353 1.00 0.00 H new ATOM 0 HA HIS B 90 -0.370 -11.404 -10.265 1.00 0.00 H new ATOM 0 HB2 HIS B 90 0.430 -9.175 -8.373 1.00 0.00 H new ATOM 0 HB3 HIS B 90 1.111 -9.265 -9.986 1.00 0.00 H new ATOM 0 HD1 HIS B 90 -1.999 -7.927 -8.313 1.00 0.00 H new ATOM 0 HD2 HIS B 90 -0.707 -9.286 -12.055 1.00 0.00 H new ATOM 0 HE1 HIS B 90 -3.687 -7.084 -10.111 1.00 0.00 H new ATOM 1403 N GLY B 91 2.235 -11.413 -8.229 1.00 0.00 N ATOM 1404 CA GLY B 91 3.617 -11.850 -8.129 1.00 0.00 C ATOM 1405 C GLY B 91 4.461 -10.807 -7.434 1.00 0.00 C ATOM 1406 O GLY B 91 5.372 -10.228 -8.023 1.00 0.00 O ATOM 0 H GLY B 91 1.893 -10.892 -7.421 1.00 0.00 H new ATOM 0 HA2 GLY B 91 3.667 -12.790 -7.579 1.00 0.00 H new ATOM 0 HA3 GLY B 91 4.015 -12.042 -9.125 1.00 0.00 H new ATOM 1410 N ILE B 92 4.145 -10.573 -6.175 1.00 0.00 N ATOM 1411 CA ILE B 92 4.719 -9.471 -5.420 1.00 0.00 C ATOM 1412 C ILE B 92 5.998 -9.864 -4.684 1.00 0.00 C ATOM 1413 O ILE B 92 6.169 -11.013 -4.276 1.00 0.00 O ATOM 1414 CB ILE B 92 3.660 -8.922 -4.432 1.00 0.00 C ATOM 1415 CG1 ILE B 92 2.665 -8.052 -5.195 1.00 0.00 C ATOM 1416 CG2 ILE B 92 4.280 -8.152 -3.276 1.00 0.00 C ATOM 1417 CD1 ILE B 92 3.326 -7.041 -6.101 1.00 0.00 C ATOM 0 H ILE B 92 3.483 -11.140 -5.645 1.00 0.00 H new ATOM 0 HA ILE B 92 5.003 -8.692 -6.128 1.00 0.00 H new ATOM 0 HB ILE B 92 3.143 -9.772 -3.987 1.00 0.00 H new ATOM 0 HG12 ILE B 92 2.015 -8.693 -5.791 1.00 0.00 H new ATOM 0 HG13 ILE B 92 2.029 -7.528 -4.481 1.00 0.00 H new ATOM 0 HG21 ILE B 92 3.492 -7.790 -2.615 1.00 0.00 H new ATOM 0 HG22 ILE B 92 4.948 -8.808 -2.718 1.00 0.00 H new ATOM 0 HG23 ILE B 92 4.845 -7.305 -3.665 1.00 0.00 H new ATOM 0 HD11 ILE B 92 2.562 -6.456 -6.613 1.00 0.00 H new ATOM 0 HD12 ILE B 92 3.954 -6.377 -5.508 1.00 0.00 H new ATOM 0 HD13 ILE B 92 3.940 -7.559 -6.838 1.00 0.00 H new ATOM 1429 N GLN B 93 6.902 -8.893 -4.545 1.00 0.00 N ATOM 1430 CA GLN B 93 8.121 -9.065 -3.767 1.00 0.00 C ATOM 1431 C GLN B 93 7.886 -8.591 -2.336 1.00 0.00 C ATOM 1432 O GLN B 93 7.837 -7.389 -2.067 1.00 0.00 O ATOM 1433 CB GLN B 93 9.272 -8.271 -4.396 1.00 0.00 C ATOM 1434 CG GLN B 93 10.469 -9.127 -4.786 1.00 0.00 C ATOM 1435 CD GLN B 93 10.164 -10.099 -5.911 1.00 0.00 C ATOM 1436 OE1 GLN B 93 9.309 -9.697 -6.838 1.00 0.00 O flip ATOM 1437 NE2 GLN B 93 10.726 -11.193 -5.963 1.00 0.00 N flip ATOM 0 H GLN B 93 6.807 -7.970 -4.968 1.00 0.00 H new ATOM 0 HA GLN B 93 8.389 -10.121 -3.760 1.00 0.00 H new ATOM 0 HB2 GLN B 93 8.903 -7.754 -5.282 1.00 0.00 H new ATOM 0 HB3 GLN B 93 9.599 -7.505 -3.693 1.00 0.00 H new ATOM 0 HG2 GLN B 93 11.290 -8.477 -5.088 1.00 0.00 H new ATOM 0 HG3 GLN B 93 10.809 -9.685 -3.914 1.00 0.00 H new ATOM 0 HE21 GLN B 93 11.379 -11.466 -5.229 1.00 0.00 H new ATOM 0 HE22 GLN B 93 10.539 -11.826 -6.741 1.00 0.00 H new