USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 300 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 18 THR OG1 : rot 180:sc= 0.46 USER MOD Set 1.2: A 20 THR OG1 : rot -8:sc= 0.109 USER MOD Set 2.1: A 13 CYS SG : rot 167:sc= -0.486! USER MOD Set 2.2: A 15 ASN : amide:sc= 1.01 K(o=-14,f=-16) USER MOD Set 2.3: A 16 CYS SG : rot -32:sc= -8.29! USER MOD Set 2.4: A 34 CYS SG : rot -137:sc= -1.05! USER MOD Set 2.5: A 37 CYS SG : rot 74:sc= -5.08! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -121:sc= 0.34 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -1.87 K(o=-1.9,f=-9.1!) USER MOD Single : A 35 ASN : amide:sc= -0.401 K(o=-0.4,f=-3.2) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl 154:sc= -0.0833 (180deg=-1.41) USER MOD Single : A 42 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0885) USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 151 N LEU A 11 -14.581 3.017 2.202 1.00 40.33 N ATOM 152 CA LEU A 11 -13.483 2.198 2.765 1.00 13.51 C ATOM 153 C LEU A 11 -12.459 3.093 3.493 1.00 22.42 C ATOM 154 O LEU A 11 -12.356 4.280 3.200 1.00 51.55 O ATOM 155 CB LEU A 11 -12.764 1.398 1.635 1.00 21.32 C ATOM 156 CG LEU A 11 -13.625 0.351 0.862 1.00 41.04 C ATOM 157 CD1 LEU A 11 -12.821 -0.280 -0.300 1.00 43.20 C ATOM 158 CD2 LEU A 11 -14.173 -0.729 1.813 1.00 33.43 C ATOM 0 HA LEU A 11 -13.916 1.497 3.479 1.00 13.51 H new ATOM 0 HB2 LEU A 11 -12.366 2.111 0.913 1.00 21.32 H new ATOM 0 HB3 LEU A 11 -11.911 0.880 2.074 1.00 21.32 H new ATOM 0 HG LEU A 11 -14.478 0.874 0.430 1.00 41.04 H new ATOM 0 HD11 LEU A 11 -13.445 -1.006 -0.822 1.00 43.20 H new ATOM 0 HD12 LEU A 11 -12.513 0.501 -0.996 1.00 43.20 H new ATOM 0 HD13 LEU A 11 -11.938 -0.780 0.098 1.00 43.20 H new ATOM 0 HD21 LEU A 11 -14.769 -1.444 1.246 1.00 33.43 H new ATOM 0 HD22 LEU A 11 -13.342 -1.247 2.292 1.00 33.43 H new ATOM 0 HD23 LEU A 11 -14.796 -0.261 2.575 1.00 33.43 H new ATOM 170 N SER A 12 -11.708 2.506 4.431 1.00 25.32 N ATOM 171 CA SER A 12 -10.585 3.189 5.111 1.00 4.21 C ATOM 172 C SER A 12 -9.260 2.510 4.712 1.00 44.45 C ATOM 173 O SER A 12 -9.226 1.286 4.553 1.00 1.52 O ATOM 174 CB SER A 12 -10.789 3.146 6.644 1.00 24.35 C ATOM 175 OG SER A 12 -11.065 1.832 7.098 1.00 13.11 O ATOM 0 H SER A 12 -11.855 1.547 4.745 1.00 25.32 H new ATOM 0 HA SER A 12 -10.550 4.234 4.805 1.00 4.21 H new ATOM 0 HB2 SER A 12 -9.895 3.523 7.141 1.00 24.35 H new ATOM 0 HB3 SER A 12 -11.610 3.807 6.921 1.00 24.35 H new ATOM 0 HG SER A 12 -11.187 1.841 8.070 1.00 13.11 H new ATOM 181 N CYS A 13 -8.202 3.322 4.509 1.00 13.14 N ATOM 182 CA CYS A 13 -6.842 2.834 4.223 1.00 1.54 C ATOM 183 C CYS A 13 -6.327 1.977 5.384 1.00 3.34 C ATOM 184 O CYS A 13 -6.257 2.454 6.520 1.00 12.23 O ATOM 185 CB CYS A 13 -5.892 4.036 3.983 1.00 54.31 C ATOM 186 SG CYS A 13 -4.141 3.610 3.639 1.00 12.43 S ATOM 0 H CYS A 13 -8.270 4.339 4.540 1.00 13.14 H new ATOM 0 HA CYS A 13 -6.871 2.217 3.325 1.00 1.54 H new ATOM 0 HB2 CYS A 13 -6.277 4.618 3.145 1.00 54.31 H new ATOM 0 HB3 CYS A 13 -5.924 4.682 4.861 1.00 54.31 H new ATOM 0 HG CYS A 13 -3.520 4.659 3.187 1.00 12.43 H new ATOM 191 N ALA A 14 -5.985 0.713 5.099 1.00 34.21 N ATOM 192 CA ALA A 14 -5.457 -0.237 6.094 1.00 2.14 C ATOM 193 C ALA A 14 -3.943 -0.003 6.330 1.00 2.40 C ATOM 194 O ALA A 14 -3.115 -0.912 6.168 1.00 14.43 O ATOM 195 CB ALA A 14 -5.761 -1.669 5.634 1.00 41.41 C ATOM 0 H ALA A 14 -6.067 0.315 4.163 1.00 34.21 H new ATOM 0 HA ALA A 14 -5.947 -0.077 7.054 1.00 2.14 H new ATOM 0 HB1 ALA A 14 -5.373 -2.377 6.366 1.00 41.41 H new ATOM 0 HB2 ALA A 14 -6.839 -1.800 5.539 1.00 41.41 H new ATOM 0 HB3 ALA A 14 -5.288 -1.849 4.669 1.00 41.41 H new ATOM 201 N ASN A 15 -3.623 1.244 6.726 1.00 53.12 N ATOM 202 CA ASN A 15 -2.271 1.716 7.032 1.00 42.40 C ATOM 203 C ASN A 15 -2.368 3.151 7.582 1.00 11.34 C ATOM 204 O ASN A 15 -1.991 3.417 8.727 1.00 51.43 O ATOM 205 CB ASN A 15 -1.335 1.669 5.784 1.00 24.22 C ATOM 206 CG ASN A 15 0.040 2.282 6.056 1.00 0.23 C ATOM 207 OD1 ASN A 15 0.957 1.617 6.531 1.00 73.35 O ATOM 208 ND2 ASN A 15 0.199 3.565 5.757 1.00 52.44 N ATOM 0 H ASN A 15 -4.328 1.971 6.844 1.00 53.12 H new ATOM 0 HA ASN A 15 -1.829 1.054 7.777 1.00 42.40 H new ATOM 0 HB2 ASN A 15 -1.211 0.634 5.467 1.00 24.22 H new ATOM 0 HB3 ASN A 15 -1.809 2.201 4.959 1.00 24.22 H new ATOM 0 HD21 ASN A 15 1.097 4.019 5.921 1.00 52.44 H new ATOM 0 HD22 ASN A 15 -0.577 4.097 5.363 1.00 52.44 H new ATOM 215 N CYS A 16 -2.897 4.076 6.750 1.00 51.14 N ATOM 216 CA CYS A 16 -2.916 5.519 7.061 1.00 3.03 C ATOM 217 C CYS A 16 -4.334 6.025 7.390 1.00 72.20 C ATOM 218 O CYS A 16 -4.536 7.236 7.562 1.00 23.32 O ATOM 219 CB CYS A 16 -2.304 6.312 5.892 1.00 33.24 C ATOM 220 SG CYS A 16 -3.254 6.256 4.344 1.00 44.11 S ATOM 0 H CYS A 16 -3.319 3.844 5.851 1.00 51.14 H new ATOM 0 HA CYS A 16 -2.313 5.677 7.955 1.00 3.03 H new ATOM 0 HB2 CYS A 16 -2.196 7.353 6.196 1.00 33.24 H new ATOM 0 HB3 CYS A 16 -1.301 5.930 5.699 1.00 33.24 H new ATOM 0 HG CYS A 16 -3.861 5.110 4.249 1.00 44.11 H new ATOM 225 N GLN A 17 -5.321 5.086 7.427 1.00 20.30 N ATOM 226 CA GLN A 17 -6.704 5.312 7.954 1.00 11.31 C ATOM 227 C GLN A 17 -7.583 6.232 7.061 1.00 11.10 C ATOM 228 O GLN A 17 -8.787 6.352 7.317 1.00 21.35 O ATOM 229 CB GLN A 17 -6.669 5.850 9.419 1.00 64.54 C ATOM 230 CG GLN A 17 -5.931 4.940 10.436 1.00 3.42 C ATOM 231 CD GLN A 17 -5.797 5.580 11.828 1.00 53.11 C ATOM 232 OE1 GLN A 17 -5.712 6.804 11.960 1.00 12.22 O ATOM 233 NE2 GLN A 17 -5.779 4.764 12.873 1.00 21.12 N ATOM 0 H GLN A 17 -5.179 4.135 7.087 1.00 20.30 H new ATOM 0 HA GLN A 17 -7.179 4.331 7.939 1.00 11.31 H new ATOM 0 HB2 GLN A 17 -6.192 6.830 9.419 1.00 64.54 H new ATOM 0 HB3 GLN A 17 -7.694 5.995 9.761 1.00 64.54 H new ATOM 0 HG2 GLN A 17 -6.468 3.996 10.526 1.00 3.42 H new ATOM 0 HG3 GLN A 17 -4.938 4.707 10.052 1.00 3.42 H new ATOM 0 HE21 GLN A 17 -5.851 3.756 12.734 1.00 21.12 H new ATOM 0 HE22 GLN A 17 -5.693 5.144 13.816 1.00 21.12 H new ATOM 242 N THR A 18 -7.001 6.869 6.018 1.00 64.24 N ATOM 243 CA THR A 18 -7.723 7.871 5.201 1.00 20.52 C ATOM 244 C THR A 18 -8.756 7.199 4.277 1.00 74.45 C ATOM 245 O THR A 18 -8.484 6.156 3.670 1.00 51.23 O ATOM 246 CB THR A 18 -6.757 8.785 4.362 1.00 21.44 C ATOM 247 OG1 THR A 18 -7.511 9.828 3.716 1.00 42.25 O ATOM 248 CG2 THR A 18 -5.962 8.016 3.295 1.00 35.41 C ATOM 0 H THR A 18 -6.038 6.707 5.724 1.00 64.24 H new ATOM 0 HA THR A 18 -8.246 8.516 5.907 1.00 20.52 H new ATOM 0 HB THR A 18 -6.038 9.199 5.068 1.00 21.44 H new ATOM 0 HG1 THR A 18 -6.905 10.396 3.196 1.00 42.25 H new ATOM 0 HG21 THR A 18 -5.316 8.707 2.754 1.00 35.41 H new ATOM 0 HG22 THR A 18 -5.352 7.251 3.776 1.00 35.41 H new ATOM 0 HG23 THR A 18 -6.653 7.543 2.597 1.00 35.41 H new ATOM 256 N THR A 19 -9.948 7.794 4.218 1.00 65.52 N ATOM 257 CA THR A 19 -11.047 7.343 3.353 1.00 11.51 C ATOM 258 C THR A 19 -11.009 8.097 2.003 1.00 61.13 C ATOM 259 O THR A 19 -11.567 7.630 0.999 1.00 11.41 O ATOM 260 CB THR A 19 -12.420 7.573 4.080 1.00 71.05 C ATOM 261 OG1 THR A 19 -12.577 8.972 4.399 1.00 42.35 O ATOM 262 CG2 THR A 19 -12.524 6.750 5.386 1.00 43.22 C ATOM 0 H THR A 19 -10.184 8.614 4.776 1.00 65.52 H new ATOM 0 HA THR A 19 -10.932 6.278 3.151 1.00 11.51 H new ATOM 0 HB THR A 19 -13.207 7.245 3.401 1.00 71.05 H new ATOM 0 HG1 THR A 19 -13.436 9.110 4.851 1.00 42.35 H new ATOM 0 HG21 THR A 19 -13.488 6.937 5.858 1.00 43.22 H new ATOM 0 HG22 THR A 19 -12.433 5.689 5.155 1.00 43.22 H new ATOM 0 HG23 THR A 19 -11.724 7.044 6.066 1.00 43.22 H new ATOM 270 N THR A 20 -10.324 9.259 1.996 1.00 4.40 N ATOM 271 CA THR A 20 -10.269 10.167 0.842 1.00 1.45 C ATOM 272 C THR A 20 -9.133 9.773 -0.136 1.00 32.54 C ATOM 273 O THR A 20 -7.970 10.165 0.042 1.00 14.44 O ATOM 274 CB THR A 20 -10.107 11.659 1.324 1.00 54.10 C ATOM 275 OG1 THR A 20 -8.984 11.780 2.220 1.00 74.22 O ATOM 276 CG2 THR A 20 -11.378 12.166 2.039 1.00 0.24 C ATOM 0 H THR A 20 -9.791 9.592 2.799 1.00 4.40 H new ATOM 0 HA THR A 20 -11.210 10.079 0.299 1.00 1.45 H new ATOM 0 HB THR A 20 -9.939 12.268 0.436 1.00 54.10 H new ATOM 0 HG1 THR A 20 -8.637 10.888 2.432 1.00 74.22 H new ATOM 0 HG21 THR A 20 -11.229 13.198 2.357 1.00 0.24 H new ATOM 0 HG22 THR A 20 -12.225 12.116 1.355 1.00 0.24 H new ATOM 0 HG23 THR A 20 -11.578 11.543 2.911 1.00 0.24 H new ATOM 284 N THR A 21 -9.490 8.933 -1.126 1.00 12.33 N ATOM 285 CA THR A 21 -8.639 8.596 -2.283 1.00 11.14 C ATOM 286 C THR A 21 -9.534 8.039 -3.408 1.00 65.21 C ATOM 287 O THR A 21 -10.563 7.401 -3.136 1.00 70.20 O ATOM 288 CB THR A 21 -7.508 7.565 -1.921 1.00 52.25 C ATOM 289 OG1 THR A 21 -6.691 7.278 -3.076 1.00 73.52 O ATOM 290 CG2 THR A 21 -8.071 6.251 -1.356 1.00 63.21 C ATOM 0 H THR A 21 -10.394 8.461 -1.144 1.00 12.33 H new ATOM 0 HA THR A 21 -8.134 9.505 -2.611 1.00 11.14 H new ATOM 0 HB THR A 21 -6.900 8.031 -1.145 1.00 52.25 H new ATOM 0 HG1 THR A 21 -6.727 6.319 -3.272 1.00 73.52 H new ATOM 0 HG21 THR A 21 -7.249 5.574 -1.122 1.00 63.21 H new ATOM 0 HG22 THR A 21 -8.639 6.459 -0.449 1.00 63.21 H new ATOM 0 HG23 THR A 21 -8.724 5.787 -2.095 1.00 63.21 H new ATOM 298 N THR A 22 -9.156 8.308 -4.668 1.00 62.42 N ATOM 299 CA THR A 22 -9.896 7.821 -5.846 1.00 73.10 C ATOM 300 C THR A 22 -9.478 6.371 -6.174 1.00 70.41 C ATOM 301 O THR A 22 -10.299 5.547 -6.586 1.00 14.44 O ATOM 302 CB THR A 22 -9.644 8.760 -7.077 1.00 11.54 C ATOM 303 OG1 THR A 22 -9.862 10.126 -6.682 1.00 3.12 O ATOM 304 CG2 THR A 22 -10.552 8.434 -8.282 1.00 53.01 C ATOM 0 H THR A 22 -8.334 8.866 -4.899 1.00 62.42 H new ATOM 0 HA THR A 22 -10.962 7.832 -5.620 1.00 73.10 H new ATOM 0 HB THR A 22 -8.614 8.600 -7.396 1.00 11.54 H new ATOM 0 HG1 THR A 22 -9.704 10.717 -7.448 1.00 3.12 H new ATOM 0 HG21 THR A 22 -10.329 9.118 -9.101 1.00 53.01 H new ATOM 0 HG22 THR A 22 -10.372 7.409 -8.606 1.00 53.01 H new ATOM 0 HG23 THR A 22 -11.597 8.544 -7.991 1.00 53.01 H new ATOM 312 N LEU A 23 -8.187 6.069 -5.950 1.00 34.32 N ATOM 313 CA LEU A 23 -7.595 4.757 -6.274 1.00 12.31 C ATOM 314 C LEU A 23 -7.277 3.980 -4.984 1.00 72.03 C ATOM 315 O LEU A 23 -6.496 4.442 -4.140 1.00 11.53 O ATOM 316 CB LEU A 23 -6.308 4.944 -7.134 1.00 35.12 C ATOM 317 CG LEU A 23 -5.561 3.635 -7.565 1.00 72.23 C ATOM 318 CD1 LEU A 23 -6.483 2.689 -8.366 1.00 11.12 C ATOM 319 CD2 LEU A 23 -4.275 3.967 -8.361 1.00 24.35 C ATOM 0 H LEU A 23 -7.524 6.727 -5.539 1.00 34.32 H new ATOM 0 HA LEU A 23 -8.316 4.180 -6.853 1.00 12.31 H new ATOM 0 HB2 LEU A 23 -6.576 5.496 -8.035 1.00 35.12 H new ATOM 0 HB3 LEU A 23 -5.610 5.567 -6.574 1.00 35.12 H new ATOM 0 HG LEU A 23 -5.269 3.110 -6.655 1.00 72.23 H new ATOM 0 HD11 LEU A 23 -5.929 1.793 -8.647 1.00 11.12 H new ATOM 0 HD12 LEU A 23 -7.339 2.409 -7.752 1.00 11.12 H new ATOM 0 HD13 LEU A 23 -6.832 3.197 -9.265 1.00 11.12 H new ATOM 0 HD21 LEU A 23 -3.776 3.042 -8.648 1.00 24.35 H new ATOM 0 HD22 LEU A 23 -4.537 4.531 -9.256 1.00 24.35 H new ATOM 0 HD23 LEU A 23 -3.606 4.563 -7.740 1.00 24.35 H new ATOM 331 N TRP A 24 -7.907 2.810 -4.847 1.00 25.23 N ATOM 332 CA TRP A 24 -7.643 1.860 -3.761 1.00 64.34 C ATOM 333 C TRP A 24 -6.713 0.747 -4.260 1.00 74.04 C ATOM 334 O TRP A 24 -7.074 -0.035 -5.151 1.00 54.30 O ATOM 335 CB TRP A 24 -8.971 1.256 -3.222 1.00 10.51 C ATOM 336 CG TRP A 24 -9.805 2.259 -2.453 1.00 72.32 C ATOM 337 CD1 TRP A 24 -10.918 2.935 -2.878 1.00 45.13 C ATOM 338 CD2 TRP A 24 -9.550 2.714 -1.118 1.00 61.33 C ATOM 339 NE1 TRP A 24 -11.368 3.773 -1.883 1.00 74.21 N ATOM 340 CE2 TRP A 24 -10.547 3.652 -0.792 1.00 71.14 C ATOM 341 CE3 TRP A 24 -8.576 2.407 -0.167 1.00 23.43 C ATOM 342 CZ2 TRP A 24 -10.588 4.292 0.447 1.00 72.14 C ATOM 343 CZ3 TRP A 24 -8.616 3.041 1.053 1.00 52.53 C ATOM 344 CH2 TRP A 24 -9.617 3.972 1.356 1.00 3.22 C ATOM 0 H TRP A 24 -8.626 2.491 -5.497 1.00 25.23 H new ATOM 0 HA TRP A 24 -7.156 2.391 -2.943 1.00 64.34 H new ATOM 0 HB2 TRP A 24 -9.555 0.871 -4.058 1.00 10.51 H new ATOM 0 HB3 TRP A 24 -8.743 0.409 -2.575 1.00 10.51 H new ATOM 0 HD1 TRP A 24 -11.375 2.826 -3.850 1.00 45.13 H new ATOM 0 HE1 TRP A 24 -12.181 4.385 -1.947 1.00 74.21 H new ATOM 0 HE3 TRP A 24 -7.804 1.684 -0.385 1.00 23.43 H new ATOM 0 HZ2 TRP A 24 -11.358 5.013 0.680 1.00 72.14 H new ATOM 0 HZ3 TRP A 24 -7.861 2.816 1.792 1.00 52.53 H new ATOM 0 HH2 TRP A 24 -9.623 4.447 2.326 1.00 3.22 H new ATOM 355 N ARG A 25 -5.504 0.723 -3.699 1.00 72.04 N ATOM 356 CA ARG A 25 -4.523 -0.351 -3.906 1.00 50.33 C ATOM 357 C ARG A 25 -4.614 -1.347 -2.738 1.00 3.13 C ATOM 358 O ARG A 25 -5.448 -1.177 -1.843 1.00 52.22 O ATOM 359 CB ARG A 25 -3.103 0.262 -4.020 1.00 52.55 C ATOM 360 CG ARG A 25 -2.929 1.182 -5.250 1.00 21.43 C ATOM 361 CD ARG A 25 -1.498 1.732 -5.400 1.00 33.25 C ATOM 362 NE ARG A 25 -1.273 2.330 -6.727 1.00 74.20 N ATOM 363 CZ ARG A 25 -0.303 1.955 -7.582 1.00 45.33 C ATOM 364 NH1 ARG A 25 0.548 0.974 -7.255 1.00 62.32 N ATOM 365 NH2 ARG A 25 -0.197 2.547 -8.766 1.00 70.33 N ATOM 0 H ARG A 25 -5.170 1.460 -3.077 1.00 72.04 H new ATOM 0 HA ARG A 25 -4.734 -0.887 -4.832 1.00 50.33 H new ATOM 0 HB2 ARG A 25 -2.887 0.832 -3.116 1.00 52.55 H new ATOM 0 HB3 ARG A 25 -2.371 -0.544 -4.071 1.00 52.55 H new ATOM 0 HG2 ARG A 25 -3.194 0.628 -6.150 1.00 21.43 H new ATOM 0 HG3 ARG A 25 -3.626 2.017 -5.173 1.00 21.43 H new ATOM 0 HD2 ARG A 25 -1.315 2.481 -4.629 1.00 33.25 H new ATOM 0 HD3 ARG A 25 -0.781 0.927 -5.239 1.00 33.25 H new ATOM 0 HE ARG A 25 -1.897 3.082 -7.019 1.00 74.20 H new ATOM 0 HH11 ARG A 25 0.464 0.505 -6.353 1.00 62.32 H new ATOM 0 HH12 ARG A 25 1.280 0.695 -7.908 1.00 62.32 H new ATOM 0 HH21 ARG A 25 -0.850 3.285 -9.027 1.00 70.33 H new ATOM 0 HH22 ARG A 25 0.538 2.263 -9.414 1.00 70.33 H new ATOM 379 N ARG A 26 -3.783 -2.404 -2.747 1.00 14.44 N ATOM 380 CA ARG A 26 -3.760 -3.391 -1.640 1.00 50.41 C ATOM 381 C ARG A 26 -2.323 -3.767 -1.269 1.00 63.13 C ATOM 382 O ARG A 26 -1.457 -3.896 -2.146 1.00 0.02 O ATOM 383 CB ARG A 26 -4.585 -4.666 -1.977 1.00 30.10 C ATOM 384 CG ARG A 26 -6.084 -4.395 -2.240 1.00 42.13 C ATOM 385 CD ARG A 26 -6.945 -5.653 -2.202 1.00 23.24 C ATOM 386 NE ARG A 26 -8.346 -5.361 -2.528 1.00 61.22 N ATOM 387 CZ ARG A 26 -9.386 -6.163 -2.259 1.00 43.43 C ATOM 388 NH1 ARG A 26 -9.207 -7.340 -1.648 1.00 53.43 N ATOM 389 NH2 ARG A 26 -10.614 -5.773 -2.591 1.00 35.41 N ATOM 0 H ARG A 26 -3.122 -2.601 -3.499 1.00 14.44 H new ATOM 0 HA ARG A 26 -4.229 -2.914 -0.780 1.00 50.41 H new ATOM 0 HB2 ARG A 26 -4.153 -5.144 -2.857 1.00 30.10 H new ATOM 0 HB3 ARG A 26 -4.494 -5.374 -1.153 1.00 30.10 H new ATOM 0 HG2 ARG A 26 -6.453 -3.689 -1.496 1.00 42.13 H new ATOM 0 HG3 ARG A 26 -6.194 -3.919 -3.214 1.00 42.13 H new ATOM 0 HD2 ARG A 26 -6.552 -6.385 -2.908 1.00 23.24 H new ATOM 0 HD3 ARG A 26 -6.888 -6.103 -1.211 1.00 23.24 H new ATOM 0 HE ARG A 26 -8.544 -4.477 -2.997 1.00 61.22 H new ATOM 0 HH11 ARG A 26 -8.269 -7.638 -1.380 1.00 53.43 H new ATOM 0 HH12 ARG A 26 -10.009 -7.939 -1.450 1.00 53.43 H new ATOM 0 HH21 ARG A 26 -10.757 -4.871 -3.046 1.00 35.41 H new ATOM 0 HH22 ARG A 26 -11.412 -6.376 -2.391 1.00 35.41 H new ATOM 403 N ASN A 27 -2.092 -3.935 0.050 1.00 2.14 N ATOM 404 CA ASN A 27 -0.780 -4.338 0.603 1.00 32.42 C ATOM 405 C ASN A 27 -0.532 -5.861 0.426 1.00 72.32 C ATOM 406 O ASN A 27 -1.300 -6.546 -0.264 1.00 33.20 O ATOM 407 CB ASN A 27 -0.671 -3.890 2.103 1.00 62.43 C ATOM 408 CG ASN A 27 -1.733 -4.474 3.046 1.00 24.10 C ATOM 409 OD1 ASN A 27 -2.237 -5.575 2.848 1.00 52.03 O ATOM 410 ND2 ASN A 27 -2.079 -3.737 4.094 1.00 43.53 N ATOM 0 H ASN A 27 -2.809 -3.795 0.762 1.00 2.14 H new ATOM 0 HA ASN A 27 0.007 -3.832 0.043 1.00 32.42 H new ATOM 0 HB2 ASN A 27 0.314 -4.169 2.477 1.00 62.43 H new ATOM 0 HB3 ASN A 27 -0.732 -2.802 2.145 1.00 62.43 H new ATOM 0 HD21 ASN A 27 -2.776 -4.083 4.753 1.00 43.53 H new ATOM 0 HD22 ASN A 27 -1.648 -2.824 4.240 1.00 43.53 H new ATOM 417 N ALA A 28 0.544 -6.377 1.060 1.00 1.34 N ATOM 418 CA ALA A 28 0.943 -7.802 0.958 1.00 12.22 C ATOM 419 C ALA A 28 -0.114 -8.752 1.574 1.00 61.53 C ATOM 420 O ALA A 28 -0.284 -9.884 1.113 1.00 13.15 O ATOM 421 CB ALA A 28 2.320 -8.009 1.615 1.00 13.13 C ATOM 0 H ALA A 28 1.159 -5.822 1.655 1.00 1.34 H new ATOM 0 HA ALA A 28 1.011 -8.054 -0.100 1.00 12.22 H new ATOM 0 HB1 ALA A 28 2.607 -9.058 1.536 1.00 13.13 H new ATOM 0 HB2 ALA A 28 3.061 -7.391 1.108 1.00 13.13 H new ATOM 0 HB3 ALA A 28 2.268 -7.725 2.666 1.00 13.13 H new ATOM 427 N GLU A 29 -0.824 -8.267 2.606 1.00 54.10 N ATOM 428 CA GLU A 29 -1.943 -8.998 3.246 1.00 60.44 C ATOM 429 C GLU A 29 -3.195 -9.010 2.339 1.00 53.33 C ATOM 430 O GLU A 29 -4.055 -9.885 2.474 1.00 23.32 O ATOM 431 CB GLU A 29 -2.272 -8.338 4.619 1.00 51.33 C ATOM 432 CG GLU A 29 -1.174 -8.494 5.692 1.00 20.12 C ATOM 433 CD GLU A 29 -1.029 -9.943 6.189 1.00 1.32 C ATOM 434 OE1 GLU A 29 -1.782 -10.342 7.111 1.00 41.11 O ATOM 435 OE2 GLU A 29 -0.185 -10.696 5.656 1.00 53.51 O ATOM 0 H GLU A 29 -0.642 -7.355 3.025 1.00 54.10 H new ATOM 0 HA GLU A 29 -1.640 -10.033 3.403 1.00 60.44 H new ATOM 0 HB2 GLU A 29 -2.457 -7.276 4.460 1.00 51.33 H new ATOM 0 HB3 GLU A 29 -3.197 -8.769 5.001 1.00 51.33 H new ATOM 0 HG2 GLU A 29 -0.221 -8.158 5.282 1.00 20.12 H new ATOM 0 HG3 GLU A 29 -1.404 -7.846 6.538 1.00 20.12 H new ATOM 442 N GLY A 30 -3.276 -8.035 1.419 1.00 1.30 N ATOM 443 CA GLY A 30 -4.435 -7.875 0.529 1.00 51.32 C ATOM 444 C GLY A 30 -5.509 -6.998 1.148 1.00 62.53 C ATOM 445 O GLY A 30 -6.702 -7.149 0.867 1.00 4.42 O ATOM 0 H GLY A 30 -2.544 -7.340 1.272 1.00 1.30 H new ATOM 0 HA2 GLY A 30 -4.110 -7.438 -0.415 1.00 51.32 H new ATOM 0 HA3 GLY A 30 -4.854 -8.855 0.300 1.00 51.32 H new ATOM 449 N GLU A 31 -5.062 -6.082 2.008 1.00 72.11 N ATOM 450 CA GLU A 31 -5.921 -5.120 2.711 1.00 62.14 C ATOM 451 C GLU A 31 -6.020 -3.818 1.890 1.00 31.55 C ATOM 452 O GLU A 31 -4.991 -3.355 1.370 1.00 43.33 O ATOM 453 CB GLU A 31 -5.332 -4.848 4.116 1.00 30.34 C ATOM 454 CG GLU A 31 -5.355 -6.054 5.071 1.00 43.13 C ATOM 455 CD GLU A 31 -6.778 -6.484 5.485 1.00 32.24 C ATOM 456 OE1 GLU A 31 -7.290 -5.975 6.506 1.00 21.24 O ATOM 457 OE2 GLU A 31 -7.387 -7.340 4.801 1.00 30.21 O ATOM 0 H GLU A 31 -4.074 -5.984 2.242 1.00 72.11 H new ATOM 0 HA GLU A 31 -6.926 -5.527 2.826 1.00 62.14 H new ATOM 0 HB2 GLU A 31 -4.301 -4.512 4.003 1.00 30.34 H new ATOM 0 HB3 GLU A 31 -5.886 -4.029 4.574 1.00 30.34 H new ATOM 0 HG2 GLU A 31 -4.854 -6.896 4.593 1.00 43.13 H new ATOM 0 HG3 GLU A 31 -4.783 -5.810 5.966 1.00 43.13 H new ATOM 464 N PRO A 32 -7.247 -3.207 1.763 1.00 25.04 N ATOM 465 CA PRO A 32 -7.466 -2.029 0.897 1.00 43.15 C ATOM 466 C PRO A 32 -6.763 -0.765 1.442 1.00 75.53 C ATOM 467 O PRO A 32 -7.287 -0.045 2.300 1.00 24.11 O ATOM 468 CB PRO A 32 -9.016 -1.896 0.852 1.00 14.31 C ATOM 469 CG PRO A 32 -9.487 -2.494 2.144 1.00 21.45 C ATOM 470 CD PRO A 32 -8.504 -3.611 2.467 1.00 44.41 C ATOM 0 HA PRO A 32 -7.036 -2.145 -0.098 1.00 43.15 H new ATOM 0 HB2 PRO A 32 -9.322 -0.853 0.764 1.00 14.31 H new ATOM 0 HB3 PRO A 32 -9.434 -2.425 -0.005 1.00 14.31 H new ATOM 0 HG2 PRO A 32 -9.504 -1.747 2.937 1.00 21.45 H new ATOM 0 HG3 PRO A 32 -10.501 -2.881 2.049 1.00 21.45 H new ATOM 0 HD2 PRO A 32 -8.346 -3.705 3.541 1.00 44.41 H new ATOM 0 HD3 PRO A 32 -8.867 -4.576 2.113 1.00 44.41 H new ATOM 478 N VAL A 33 -5.527 -0.557 0.979 1.00 52.55 N ATOM 479 CA VAL A 33 -4.742 0.656 1.295 1.00 13.15 C ATOM 480 C VAL A 33 -4.979 1.723 0.209 1.00 11.30 C ATOM 481 O VAL A 33 -5.360 1.401 -0.917 1.00 31.20 O ATOM 482 CB VAL A 33 -3.197 0.349 1.452 1.00 63.10 C ATOM 483 CG1 VAL A 33 -2.948 -0.635 2.618 1.00 61.45 C ATOM 484 CG2 VAL A 33 -2.573 -0.178 0.138 1.00 2.20 C ATOM 0 H VAL A 33 -5.037 -1.218 0.376 1.00 52.55 H new ATOM 0 HA VAL A 33 -5.085 1.034 2.258 1.00 13.15 H new ATOM 0 HB VAL A 33 -2.702 1.291 1.686 1.00 63.10 H new ATOM 0 HG11 VAL A 33 -1.879 -0.831 2.707 1.00 61.45 H new ATOM 0 HG12 VAL A 33 -3.315 -0.199 3.547 1.00 61.45 H new ATOM 0 HG13 VAL A 33 -3.474 -1.570 2.424 1.00 61.45 H new ATOM 0 HG21 VAL A 33 -1.512 -0.375 0.292 1.00 2.20 H new ATOM 0 HG22 VAL A 33 -3.074 -1.100 -0.159 1.00 2.20 H new ATOM 0 HG23 VAL A 33 -2.693 0.569 -0.647 1.00 2.20 H new ATOM 494 N CYS A 34 -4.781 3.001 0.568 1.00 2.33 N ATOM 495 CA CYS A 34 -4.894 4.122 -0.385 1.00 52.11 C ATOM 496 C CYS A 34 -3.759 4.076 -1.423 1.00 53.24 C ATOM 497 O CYS A 34 -2.760 3.365 -1.229 1.00 34.25 O ATOM 498 CB CYS A 34 -4.871 5.463 0.372 1.00 34.12 C ATOM 499 SG CYS A 34 -3.339 5.755 1.312 1.00 55.21 S ATOM 0 H CYS A 34 -4.540 3.287 1.517 1.00 2.33 H new ATOM 0 HA CYS A 34 -5.842 4.029 -0.914 1.00 52.11 H new ATOM 0 HB2 CYS A 34 -5.007 6.275 -0.343 1.00 34.12 H new ATOM 0 HB3 CYS A 34 -5.718 5.496 1.057 1.00 34.12 H new ATOM 0 HG CYS A 34 -3.633 6.241 2.481 1.00 55.21 H new ATOM 504 N ASN A 35 -3.926 4.853 -2.512 1.00 44.25 N ATOM 505 CA ASN A 35 -2.914 4.995 -3.580 1.00 20.31 C ATOM 506 C ASN A 35 -1.548 5.417 -2.987 1.00 24.03 C ATOM 507 O ASN A 35 -0.529 4.790 -3.270 1.00 3.31 O ATOM 508 CB ASN A 35 -3.390 6.035 -4.632 1.00 43.13 C ATOM 509 CG ASN A 35 -2.449 6.177 -5.839 1.00 40.24 C ATOM 510 OD1 ASN A 35 -1.851 5.205 -6.306 1.00 24.44 O ATOM 511 ND2 ASN A 35 -2.313 7.391 -6.350 1.00 23.33 N ATOM 0 H ASN A 35 -4.770 5.402 -2.677 1.00 44.25 H new ATOM 0 HA ASN A 35 -2.790 4.029 -4.070 1.00 20.31 H new ATOM 0 HB2 ASN A 35 -4.380 5.750 -4.988 1.00 43.13 H new ATOM 0 HB3 ASN A 35 -3.492 7.006 -4.148 1.00 43.13 H new ATOM 0 HD21 ASN A 35 -1.700 7.541 -7.152 1.00 23.33 H new ATOM 0 HD22 ASN A 35 -2.821 8.176 -5.942 1.00 23.33 H new ATOM 518 N ALA A 36 -1.579 6.438 -2.100 1.00 33.25 N ATOM 519 CA ALA A 36 -0.378 7.039 -1.463 1.00 0.24 C ATOM 520 C ALA A 36 0.478 6.004 -0.692 1.00 3.04 C ATOM 521 O ALA A 36 1.706 6.126 -0.636 1.00 15.11 O ATOM 522 CB ALA A 36 -0.819 8.177 -0.524 1.00 13.22 C ATOM 0 H ALA A 36 -2.450 6.876 -1.800 1.00 33.25 H new ATOM 0 HA ALA A 36 0.256 7.430 -2.258 1.00 0.24 H new ATOM 0 HB1 ALA A 36 0.058 8.621 -0.054 1.00 13.22 H new ATOM 0 HB2 ALA A 36 -1.348 8.938 -1.098 1.00 13.22 H new ATOM 0 HB3 ALA A 36 -1.480 7.778 0.245 1.00 13.22 H new ATOM 528 N CYS A 37 -0.184 4.991 -0.105 1.00 1.35 N ATOM 529 CA CYS A 37 0.502 3.906 0.644 1.00 54.40 C ATOM 530 C CYS A 37 1.052 2.827 -0.328 1.00 2.42 C ATOM 531 O CYS A 37 2.198 2.372 -0.204 1.00 45.12 O ATOM 532 CB CYS A 37 -0.486 3.262 1.670 1.00 40.11 C ATOM 533 SG CYS A 37 -1.195 4.409 2.895 1.00 34.44 S ATOM 0 H CYS A 37 -1.199 4.895 -0.132 1.00 1.35 H new ATOM 0 HA CYS A 37 1.346 4.336 1.184 1.00 54.40 H new ATOM 0 HB2 CYS A 37 -1.302 2.795 1.119 1.00 40.11 H new ATOM 0 HB3 CYS A 37 0.036 2.466 2.201 1.00 40.11 H new ATOM 0 HG CYS A 37 -2.088 5.159 2.321 1.00 34.44 H new ATOM 538 N GLY A 38 0.218 2.466 -1.312 1.00 2.40 N ATOM 539 CA GLY A 38 0.512 1.380 -2.251 1.00 1.52 C ATOM 540 C GLY A 38 1.622 1.698 -3.258 1.00 41.24 C ATOM 541 O GLY A 38 2.275 0.781 -3.775 1.00 41.23 O ATOM 0 H GLY A 38 -0.680 2.920 -1.478 1.00 2.40 H new ATOM 0 HA2 GLY A 38 0.795 0.493 -1.685 1.00 1.52 H new ATOM 0 HA3 GLY A 38 -0.398 1.132 -2.798 1.00 1.52 H new ATOM 545 N LEU A 39 1.824 3.003 -3.535 1.00 22.12 N ATOM 546 CA LEU A 39 2.930 3.499 -4.388 1.00 12.33 C ATOM 547 C LEU A 39 4.293 3.151 -3.755 1.00 34.04 C ATOM 548 O LEU A 39 5.228 2.720 -4.442 1.00 31.10 O ATOM 549 CB LEU A 39 2.815 5.036 -4.596 1.00 73.22 C ATOM 550 CG LEU A 39 1.626 5.533 -5.483 1.00 50.44 C ATOM 551 CD1 LEU A 39 1.512 7.078 -5.462 1.00 63.13 C ATOM 552 CD2 LEU A 39 1.749 5.006 -6.928 1.00 72.11 C ATOM 0 H LEU A 39 1.225 3.746 -3.174 1.00 22.12 H new ATOM 0 HA LEU A 39 2.858 3.011 -5.360 1.00 12.33 H new ATOM 0 HB2 LEU A 39 2.731 5.507 -3.617 1.00 73.22 H new ATOM 0 HB3 LEU A 39 3.744 5.391 -5.041 1.00 73.22 H new ATOM 0 HG LEU A 39 0.708 5.128 -5.057 1.00 50.44 H new ATOM 0 HD11 LEU A 39 0.676 7.390 -6.088 1.00 63.13 H new ATOM 0 HD12 LEU A 39 1.345 7.417 -4.439 1.00 63.13 H new ATOM 0 HD13 LEU A 39 2.434 7.516 -5.844 1.00 63.13 H new ATOM 0 HD21 LEU A 39 0.909 5.368 -7.520 1.00 72.11 H new ATOM 0 HD22 LEU A 39 2.682 5.361 -7.367 1.00 72.11 H new ATOM 0 HD23 LEU A 39 1.744 3.916 -6.919 1.00 72.11 H new ATOM 564 N TYR A 40 4.366 3.323 -2.424 1.00 15.12 N ATOM 565 CA TYR A 40 5.578 3.055 -1.628 1.00 34.21 C ATOM 566 C TYR A 40 5.879 1.536 -1.630 1.00 14.41 C ATOM 567 O TYR A 40 7.042 1.132 -1.675 1.00 21.32 O ATOM 568 CB TYR A 40 5.375 3.589 -0.170 1.00 32.52 C ATOM 569 CG TYR A 40 6.668 3.887 0.642 1.00 20.40 C ATOM 570 CD1 TYR A 40 7.584 2.887 0.976 1.00 51.14 C ATOM 571 CD2 TYR A 40 6.938 5.176 1.112 1.00 71.01 C ATOM 572 CE1 TYR A 40 8.712 3.161 1.726 1.00 51.31 C ATOM 573 CE2 TYR A 40 8.067 5.453 1.860 1.00 32.43 C ATOM 574 CZ TYR A 40 8.946 4.442 2.168 1.00 32.23 C ATOM 575 OH TYR A 40 10.070 4.720 2.920 1.00 44.22 O ATOM 0 H TYR A 40 3.580 3.655 -1.865 1.00 15.12 H new ATOM 0 HA TYR A 40 6.431 3.571 -2.068 1.00 34.21 H new ATOM 0 HB2 TYR A 40 4.784 4.504 -0.220 1.00 32.52 H new ATOM 0 HB3 TYR A 40 4.785 2.858 0.383 1.00 32.52 H new ATOM 0 HD1 TYR A 40 7.407 1.876 0.640 1.00 51.14 H new ATOM 0 HD2 TYR A 40 6.247 5.975 0.885 1.00 71.01 H new ATOM 0 HE1 TYR A 40 9.408 2.371 1.964 1.00 51.31 H new ATOM 0 HE2 TYR A 40 8.258 6.460 2.201 1.00 32.43 H new ATOM 0 HH TYR A 40 10.083 5.673 3.149 1.00 44.22 H new ATOM 585 N MET A 41 4.804 0.715 -1.628 1.00 33.23 N ATOM 586 CA MET A 41 4.908 -0.761 -1.567 1.00 51.21 C ATOM 587 C MET A 41 5.459 -1.344 -2.874 1.00 64.43 C ATOM 588 O MET A 41 6.180 -2.344 -2.859 1.00 64.23 O ATOM 589 CB MET A 41 3.537 -1.414 -1.242 1.00 52.33 C ATOM 590 CG MET A 41 2.867 -0.889 0.036 1.00 31.45 C ATOM 591 SD MET A 41 1.797 -2.108 0.824 1.00 70.42 S ATOM 592 CE MET A 41 2.995 -3.304 1.430 1.00 35.21 C ATOM 0 H MET A 41 3.843 1.055 -1.668 1.00 33.23 H new ATOM 0 HA MET A 41 5.606 -0.992 -0.762 1.00 51.21 H new ATOM 0 HB2 MET A 41 2.863 -1.251 -2.083 1.00 52.33 H new ATOM 0 HB3 MET A 41 3.675 -2.491 -1.148 1.00 52.33 H new ATOM 0 HG2 MET A 41 3.637 -0.580 0.742 1.00 31.45 H new ATOM 0 HG3 MET A 41 2.281 -0.002 -0.206 1.00 31.45 H new ATOM 0 HE1 MET A 41 2.580 -3.831 2.289 1.00 35.21 H new ATOM 0 HE2 MET A 41 3.225 -4.020 0.641 1.00 35.21 H new ATOM 0 HE3 MET A 41 3.907 -2.787 1.727 1.00 35.21 H new ATOM 602 N LYS A 42 5.107 -0.716 -4.001 1.00 43.44 N ATOM 603 CA LYS A 42 5.577 -1.149 -5.327 1.00 25.20 C ATOM 604 C LYS A 42 7.065 -0.775 -5.525 1.00 41.21 C ATOM 605 O LYS A 42 7.785 -1.426 -6.288 1.00 33.22 O ATOM 606 CB LYS A 42 4.676 -0.536 -6.439 1.00 65.11 C ATOM 607 CG LYS A 42 4.944 -1.078 -7.865 1.00 72.43 C ATOM 608 CD LYS A 42 4.695 -2.603 -7.981 1.00 54.23 C ATOM 609 CE LYS A 42 5.041 -3.155 -9.376 1.00 14.22 C ATOM 610 NZ LYS A 42 6.486 -2.992 -9.712 1.00 25.14 N ATOM 0 H LYS A 42 4.494 0.099 -4.024 1.00 43.44 H new ATOM 0 HA LYS A 42 5.502 -2.234 -5.395 1.00 25.20 H new ATOM 0 HB2 LYS A 42 3.632 -0.722 -6.185 1.00 65.11 H new ATOM 0 HB3 LYS A 42 4.815 0.545 -6.444 1.00 65.11 H new ATOM 0 HG2 LYS A 42 4.304 -0.554 -8.575 1.00 72.43 H new ATOM 0 HG3 LYS A 42 5.975 -0.860 -8.145 1.00 72.43 H new ATOM 0 HD2 LYS A 42 5.291 -3.123 -7.231 1.00 54.23 H new ATOM 0 HD3 LYS A 42 3.649 -2.814 -7.760 1.00 54.23 H new ATOM 0 HE2 LYS A 42 4.778 -4.212 -9.421 1.00 14.22 H new ATOM 0 HE3 LYS A 42 4.437 -2.644 -10.126 1.00 14.22 H new ATOM 0 HZ1 LYS A 42 6.699 -3.511 -10.588 1.00 25.14 H new ATOM 0 HZ2 LYS A 42 6.699 -1.983 -9.846 1.00 25.14 H new ATOM 0 HZ3 LYS A 42 7.067 -3.368 -8.936 1.00 25.14 H new ATOM 624 N LEU A 43 7.519 0.276 -4.816 1.00 74.31 N ATOM 625 CA LEU A 43 8.913 0.752 -4.878 1.00 24.01 C ATOM 626 C LEU A 43 9.843 -0.056 -3.939 1.00 70.12 C ATOM 627 O LEU A 43 10.887 -0.549 -4.367 1.00 23.35 O ATOM 628 CB LEU A 43 8.975 2.267 -4.508 1.00 64.32 C ATOM 629 CG LEU A 43 8.362 3.262 -5.541 1.00 74.35 C ATOM 630 CD1 LEU A 43 8.357 4.709 -4.990 1.00 30.01 C ATOM 631 CD2 LEU A 43 9.103 3.176 -6.897 1.00 5.14 C ATOM 0 H LEU A 43 6.930 0.818 -4.185 1.00 74.31 H new ATOM 0 HA LEU A 43 9.265 0.606 -5.899 1.00 24.01 H new ATOM 0 HB2 LEU A 43 8.464 2.407 -3.555 1.00 64.32 H new ATOM 0 HB3 LEU A 43 10.019 2.538 -4.352 1.00 64.32 H new ATOM 0 HG LEU A 43 7.324 2.974 -5.711 1.00 74.35 H new ATOM 0 HD11 LEU A 43 7.924 5.380 -5.732 1.00 30.01 H new ATOM 0 HD12 LEU A 43 7.764 4.748 -4.076 1.00 30.01 H new ATOM 0 HD13 LEU A 43 9.379 5.019 -4.773 1.00 30.01 H new ATOM 0 HD21 LEU A 43 8.657 3.879 -7.600 1.00 5.14 H new ATOM 0 HD22 LEU A 43 10.155 3.424 -6.753 1.00 5.14 H new ATOM 0 HD23 LEU A 43 9.020 2.164 -7.294 1.00 5.14 H new ATOM 643 N HIS A 44 9.446 -0.187 -2.654 1.00 71.22 N ATOM 644 CA HIS A 44 10.354 -0.636 -1.556 1.00 1.13 C ATOM 645 C HIS A 44 9.799 -1.848 -0.787 1.00 54.10 C ATOM 646 O HIS A 44 10.453 -2.341 0.139 1.00 51.53 O ATOM 647 CB HIS A 44 10.603 0.531 -0.564 1.00 1.42 C ATOM 648 CG HIS A 44 11.183 1.768 -1.199 1.00 34.55 C ATOM 649 ND1 HIS A 44 12.466 1.826 -1.700 1.00 54.40 N ATOM 650 CD2 HIS A 44 10.627 2.969 -1.471 1.00 1.13 C ATOM 651 CE1 HIS A 44 12.673 3.008 -2.244 1.00 44.01 C ATOM 652 NE2 HIS A 44 11.571 3.717 -2.117 1.00 73.30 N ATOM 0 H HIS A 44 8.495 0.012 -2.342 1.00 71.22 H new ATOM 0 HA HIS A 44 11.289 -0.943 -2.024 1.00 1.13 H new ATOM 0 HB2 HIS A 44 9.660 0.791 -0.083 1.00 1.42 H new ATOM 0 HB3 HIS A 44 11.278 0.188 0.221 1.00 1.42 H new ATOM 0 HD2 HIS A 44 9.623 3.280 -1.224 1.00 1.13 H new ATOM 0 HE1 HIS A 44 13.588 3.338 -2.713 1.00 44.01 H new ATOM 0 HE2 HIS A 44 11.442 4.673 -2.448 1.00 73.30 H new ATOM 661 N GLY A 45 8.590 -2.309 -1.143 1.00 73.15 N ATOM 662 CA GLY A 45 7.985 -3.490 -0.509 1.00 41.42 C ATOM 663 C GLY A 45 7.103 -3.150 0.692 1.00 72.20 C ATOM 664 O GLY A 45 6.085 -3.810 0.925 1.00 32.31 O ATOM 0 H GLY A 45 8.012 -1.882 -1.867 1.00 73.15 H new ATOM 0 HA2 GLY A 45 7.389 -4.025 -1.248 1.00 41.42 H new ATOM 0 HA3 GLY A 45 8.777 -4.167 -0.189 1.00 41.42 H new ATOM 668 N VAL A 46 7.516 -2.135 1.471 1.00 61.33 N ATOM 669 CA VAL A 46 6.778 -1.657 2.667 1.00 33.31 C ATOM 670 C VAL A 46 5.886 -0.435 2.307 1.00 45.23 C ATOM 671 O VAL A 46 6.144 0.218 1.300 1.00 22.41 O ATOM 672 CB VAL A 46 7.788 -1.284 3.821 1.00 54.13 C ATOM 673 CG1 VAL A 46 8.617 -2.517 4.255 1.00 25.12 C ATOM 674 CG2 VAL A 46 8.714 -0.107 3.424 1.00 3.10 C ATOM 0 H VAL A 46 8.376 -1.616 1.293 1.00 61.33 H new ATOM 0 HA VAL A 46 6.131 -2.461 3.018 1.00 33.31 H new ATOM 0 HB VAL A 46 7.193 -0.955 4.673 1.00 54.13 H new ATOM 0 HG11 VAL A 46 9.305 -2.231 5.051 1.00 25.12 H new ATOM 0 HG12 VAL A 46 7.947 -3.297 4.617 1.00 25.12 H new ATOM 0 HG13 VAL A 46 9.184 -2.892 3.403 1.00 25.12 H new ATOM 0 HG21 VAL A 46 9.392 0.116 4.247 1.00 3.10 H new ATOM 0 HG22 VAL A 46 9.292 -0.381 2.541 1.00 3.10 H new ATOM 0 HG23 VAL A 46 8.110 0.773 3.203 1.00 3.10 H new ATOM 684 N PRO A 47 4.795 -0.129 3.092 1.00 11.25 N ATOM 685 CA PRO A 47 3.946 1.072 2.853 1.00 30.34 C ATOM 686 C PRO A 47 4.533 2.371 3.450 1.00 55.41 C ATOM 687 O PRO A 47 5.664 2.390 3.943 1.00 31.54 O ATOM 688 CB PRO A 47 2.616 0.674 3.534 1.00 50.23 C ATOM 689 CG PRO A 47 3.021 -0.202 4.679 1.00 55.45 C ATOM 690 CD PRO A 47 4.265 -0.948 4.225 1.00 52.42 C ATOM 0 HA PRO A 47 3.850 1.311 1.794 1.00 30.34 H new ATOM 0 HB2 PRO A 47 2.071 1.552 3.881 1.00 50.23 H new ATOM 0 HB3 PRO A 47 1.961 0.144 2.843 1.00 50.23 H new ATOM 0 HG2 PRO A 47 3.227 0.392 5.569 1.00 55.45 H new ATOM 0 HG3 PRO A 47 2.223 -0.898 4.938 1.00 55.45 H new ATOM 0 HD2 PRO A 47 4.995 -1.032 5.030 1.00 52.42 H new ATOM 0 HD3 PRO A 47 4.026 -1.962 3.905 1.00 52.42 H new ATOM 698 N ARG A 48 3.737 3.459 3.362 1.00 0.10 N ATOM 699 CA ARG A 48 4.081 4.798 3.895 1.00 52.34 C ATOM 700 C ARG A 48 3.754 4.876 5.416 1.00 14.22 C ATOM 701 O ARG A 48 2.592 5.082 5.758 1.00 43.04 O ATOM 702 CB ARG A 48 3.280 5.908 3.096 1.00 23.44 C ATOM 703 CG ARG A 48 4.163 6.960 2.384 1.00 22.11 C ATOM 704 CD ARG A 48 3.354 8.150 1.826 1.00 64.45 C ATOM 705 NE ARG A 48 2.885 9.037 2.902 1.00 42.13 N ATOM 706 CZ ARG A 48 2.155 10.154 2.740 1.00 34.30 C ATOM 707 NH1 ARG A 48 1.770 10.570 1.530 1.00 30.24 N ATOM 708 NH2 ARG A 48 1.830 10.868 3.806 1.00 61.12 N ATOM 0 H ARG A 48 2.822 3.432 2.912 1.00 0.10 H new ATOM 0 HA ARG A 48 5.150 4.971 3.768 1.00 52.34 H new ATOM 0 HB2 ARG A 48 2.652 5.418 2.352 1.00 23.44 H new ATOM 0 HB3 ARG A 48 2.613 6.423 3.787 1.00 23.44 H new ATOM 0 HG2 ARG A 48 4.910 7.333 3.085 1.00 22.11 H new ATOM 0 HG3 ARG A 48 4.703 6.480 1.568 1.00 22.11 H new ATOM 0 HD2 ARG A 48 3.972 8.717 1.130 1.00 64.45 H new ATOM 0 HD3 ARG A 48 2.499 7.777 1.262 1.00 64.45 H new ATOM 0 HE ARG A 48 3.136 8.781 3.857 1.00 42.13 H new ATOM 0 HH11 ARG A 48 2.030 10.036 0.701 1.00 30.24 H new ATOM 0 HH12 ARG A 48 1.216 11.421 1.436 1.00 30.24 H new ATOM 0 HH21 ARG A 48 2.133 10.568 4.733 1.00 61.12 H new ATOM 0 HH22 ARG A 48 1.277 11.718 3.701 1.00 61.12 H new ATOM 722 N PRO A 49 4.756 4.744 6.349 1.00 64.32 N ATOM 723 CA PRO A 49 4.484 4.704 7.816 1.00 23.33 C ATOM 724 C PRO A 49 3.999 6.071 8.365 1.00 42.33 C ATOM 725 O PRO A 49 4.514 7.116 7.962 1.00 13.43 O ATOM 726 CB PRO A 49 5.864 4.297 8.437 1.00 42.41 C ATOM 727 CG PRO A 49 6.724 3.874 7.274 1.00 23.03 C ATOM 728 CD PRO A 49 6.215 4.649 6.078 1.00 64.24 C ATOM 0 HA PRO A 49 3.681 4.010 8.065 1.00 23.33 H new ATOM 0 HB2 PRO A 49 6.314 5.132 8.973 1.00 42.41 H new ATOM 0 HB3 PRO A 49 5.747 3.484 9.154 1.00 42.41 H new ATOM 0 HG2 PRO A 49 7.774 4.095 7.464 1.00 23.03 H new ATOM 0 HG3 PRO A 49 6.650 2.800 7.104 1.00 23.03 H new ATOM 0 HD2 PRO A 49 6.679 5.633 6.006 1.00 64.24 H new ATOM 0 HD3 PRO A 49 6.420 4.130 5.142 1.00 64.24 H new ATOM 736 N LEU A 50 2.989 6.055 9.255 1.00 65.55 N ATOM 737 CA LEU A 50 2.523 7.273 9.968 1.00 22.02 C ATOM 738 C LEU A 50 3.269 7.442 11.301 1.00 1.10 C ATOM 739 O LEU A 50 3.764 6.472 11.888 1.00 23.12 O ATOM 740 CB LEU A 50 0.988 7.222 10.272 1.00 21.32 C ATOM 741 CG LEU A 50 0.004 7.445 9.086 1.00 5.45 C ATOM 742 CD1 LEU A 50 -1.456 7.472 9.608 1.00 43.04 C ATOM 743 CD2 LEU A 50 0.327 8.733 8.300 1.00 71.42 C ATOM 0 H LEU A 50 2.474 5.210 9.503 1.00 65.55 H new ATOM 0 HA LEU A 50 2.729 8.115 9.308 1.00 22.02 H new ATOM 0 HB2 LEU A 50 0.766 6.250 10.713 1.00 21.32 H new ATOM 0 HB3 LEU A 50 0.772 7.973 11.032 1.00 21.32 H new ATOM 0 HG LEU A 50 0.122 6.611 8.394 1.00 5.45 H new ATOM 0 HD11 LEU A 50 -2.138 7.628 8.772 1.00 43.04 H new ATOM 0 HD12 LEU A 50 -1.687 6.523 10.092 1.00 43.04 H new ATOM 0 HD13 LEU A 50 -1.570 8.283 10.327 1.00 43.04 H new ATOM 0 HD21 LEU A 50 -0.384 8.848 7.482 1.00 71.42 H new ATOM 0 HD22 LEU A 50 0.257 9.593 8.966 1.00 71.42 H new ATOM 0 HD23 LEU A 50 1.337 8.669 7.896 1.00 71.42 H new