USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 313 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 Single : A 11 THR OG1 : rot -5:sc= 0.752 USER MOD Single : A 13 GLN : amide:sc= -2.35! C(o=-2.3!,f=-2.3!) USER MOD Single : A 15 ASN :FLIP amide:sc= -15.9! C(o=-19!,f=-16!) USER MOD Single : A 19 SER OG : rot -55:sc= 1 USER MOD Single : A 20 GLN :FLIP amide:sc= -0.0801 F(o=-1.4,f=-0.08) USER MOD Single : A 27 GLN : amide:sc= -0.0474 X(o=-0.047,f=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 20:sc= 0.00158 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.228 K(o=-0.23,f=-2!) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 MET CE :methyl -163:sc= -4.25! (180deg=-5.92!) USER MOD Single : A 75 LYS NZ :NH3+ -166:sc= 0.169 (180deg=-0.41) USER MOD Single : A 78 ASN : amide:sc= -12.8! C(o=-13!,f=-19!) USER MOD Single : A 79 HIS : no HD1:sc= -13.9! C(o=-14!,f=-19!) USER MOD Single : A 80 THR OG1 : rot 106:sc= -3.57! USER MOD Single : A 83 HIS :FLIP no HD1:sc= -2.6 F(o=-3.4!,f=-2.6) USER MOD ----------------------------------------------------------------- ATOM 133 N THR A 11 -0.279 -3.824 -2.413 1.00 0.00 N ATOM 134 CA THR A 11 0.781 -4.201 -1.485 1.00 0.00 C ATOM 135 C THR A 11 2.141 -3.743 -1.982 1.00 0.00 C ATOM 136 O THR A 11 2.344 -3.557 -3.178 1.00 0.00 O ATOM 137 CB THR A 11 0.808 -5.716 -1.289 1.00 0.00 C ATOM 138 OG1 THR A 11 -0.048 -6.363 -2.212 1.00 0.00 O ATOM 139 CG2 THR A 11 0.397 -6.147 0.096 1.00 0.00 C ATOM 0 HA THR A 11 0.569 -3.710 -0.535 1.00 0.00 H new ATOM 0 HB THR A 11 1.847 -6.004 -1.449 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.543 -5.691 -2.726 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.439 -7.234 0.166 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.075 -5.710 0.829 1.00 0.00 H new ATOM 0 HG23 THR A 11 -0.620 -5.809 0.295 1.00 0.00 H new ATOM 147 N LEU A 12 3.071 -3.580 -1.052 1.00 0.00 N ATOM 148 CA LEU A 12 4.421 -3.155 -1.389 1.00 0.00 C ATOM 149 C LEU A 12 5.008 -4.014 -2.488 1.00 0.00 C ATOM 150 O LEU A 12 5.105 -5.234 -2.356 1.00 0.00 O ATOM 151 CB LEU A 12 5.318 -3.225 -0.168 1.00 0.00 C ATOM 152 CG LEU A 12 5.207 -2.033 0.767 1.00 0.00 C ATOM 153 CD1 LEU A 12 4.185 -2.307 1.862 1.00 0.00 C ATOM 154 CD2 LEU A 12 6.568 -1.733 1.357 1.00 0.00 C ATOM 0 H LEU A 12 2.914 -3.736 -0.056 1.00 0.00 H new ATOM 0 HA LEU A 12 4.363 -2.125 -1.742 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.081 -4.131 0.390 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.353 -3.316 -0.498 1.00 0.00 H new ATOM 0 HG LEU A 12 4.865 -1.163 0.207 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.119 -1.442 2.522 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.210 -2.495 1.411 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.493 -3.180 2.437 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.493 -0.878 2.029 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.923 -2.601 1.913 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.270 -1.504 0.555 1.00 0.00 H new ATOM 166 N GLN A 13 5.412 -3.371 -3.568 1.00 0.00 N ATOM 167 CA GLN A 13 6.004 -4.085 -4.679 1.00 0.00 C ATOM 168 C GLN A 13 7.371 -3.549 -4.994 1.00 0.00 C ATOM 169 O GLN A 13 7.642 -3.040 -6.080 1.00 0.00 O ATOM 170 CB GLN A 13 5.114 -4.022 -5.885 1.00 0.00 C ATOM 171 CG GLN A 13 3.681 -4.362 -5.548 1.00 0.00 C ATOM 172 CD GLN A 13 3.216 -5.655 -6.187 1.00 0.00 C ATOM 173 OE1 GLN A 13 3.070 -5.742 -7.406 1.00 0.00 O ATOM 174 NE2 GLN A 13 2.981 -6.669 -5.360 1.00 0.00 N ATOM 0 H GLN A 13 5.341 -2.362 -3.697 1.00 0.00 H new ATOM 0 HA GLN A 13 6.112 -5.131 -4.391 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.158 -3.022 -6.316 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.482 -4.713 -6.644 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.576 -4.439 -4.466 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.033 -3.548 -5.874 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.116 -6.550 -4.356 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.666 -7.566 -5.730 1.00 0.00 H new ATOM 183 N GLU A 14 8.202 -3.683 -3.996 1.00 0.00 N ATOM 184 CA GLU A 14 9.592 -3.245 -4.026 1.00 0.00 C ATOM 185 C GLU A 14 9.914 -2.437 -5.267 1.00 0.00 C ATOM 186 O GLU A 14 9.686 -2.863 -6.398 1.00 0.00 O ATOM 187 CB GLU A 14 10.545 -4.428 -3.924 1.00 0.00 C ATOM 188 CG GLU A 14 12.011 -4.025 -3.857 1.00 0.00 C ATOM 189 CD GLU A 14 12.939 -5.121 -4.344 1.00 0.00 C ATOM 190 OE1 GLU A 14 12.624 -5.751 -5.377 1.00 0.00 O ATOM 191 OE2 GLU A 14 13.980 -5.352 -3.694 1.00 0.00 O ATOM 0 H GLU A 14 7.934 -4.111 -3.110 1.00 0.00 H new ATOM 0 HA GLU A 14 9.729 -2.599 -3.158 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.296 -5.009 -3.036 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.395 -5.080 -4.784 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.166 -3.129 -4.458 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.267 -3.767 -2.829 1.00 0.00 H new ATOM 198 N ASN A 15 10.463 -1.272 -5.023 1.00 0.00 N ATOM 199 CA ASN A 15 10.851 -0.354 -6.073 1.00 0.00 C ATOM 200 C ASN A 15 11.685 -1.054 -7.138 1.00 0.00 C ATOM 201 O ASN A 15 12.674 -1.717 -6.828 1.00 0.00 O ATOM 202 CB ASN A 15 11.645 0.788 -5.473 1.00 0.00 C ATOM 203 CG ASN A 15 11.139 2.139 -5.908 1.00 0.00 C ATOM 204 OD1 ASN A 15 11.735 3.181 -5.355 1.00 0.00 O flip ATOM 205 ND2 ASN A 15 10.230 2.246 -6.730 1.00 0.00 N flip ATOM 0 H ASN A 15 10.656 -0.929 -4.082 1.00 0.00 H new ATOM 0 HA ASN A 15 9.947 0.028 -6.548 1.00 0.00 H new ATOM 0 HB2 ASN A 15 11.604 0.722 -4.386 1.00 0.00 H new ATOM 0 HB3 ASN A 15 12.692 0.687 -5.759 1.00 0.00 H new ATOM 0 HD21 ASN A 15 9.802 1.410 -7.128 1.00 0.00 H new ATOM 0 HD22 ASN A 15 9.905 3.170 -7.013 1.00 0.00 H new ATOM 212 N PRO A 16 11.305 -0.901 -8.412 1.00 0.00 N ATOM 213 CA PRO A 16 12.026 -1.504 -9.523 1.00 0.00 C ATOM 214 C PRO A 16 13.174 -0.620 -9.989 1.00 0.00 C ATOM 215 O PRO A 16 13.565 -0.648 -11.157 1.00 0.00 O ATOM 216 CB PRO A 16 10.948 -1.611 -10.595 1.00 0.00 C ATOM 217 CG PRO A 16 10.058 -0.436 -10.351 1.00 0.00 C ATOM 218 CD PRO A 16 10.148 -0.117 -8.874 1.00 0.00 C ATOM 0 HA PRO A 16 12.489 -2.458 -9.269 1.00 0.00 H new ATOM 0 HB2 PRO A 16 11.379 -1.581 -11.596 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.398 -2.549 -10.513 1.00 0.00 H new ATOM 0 HG2 PRO A 16 10.373 0.418 -10.951 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.031 -0.664 -10.635 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.295 0.950 -8.704 1.00 0.00 H new ATOM 0 HD3 PRO A 16 9.237 -0.401 -8.348 1.00 0.00 H new ATOM 226 N PHE A 17 13.702 0.173 -9.062 1.00 0.00 N ATOM 227 CA PHE A 17 14.799 1.081 -9.360 1.00 0.00 C ATOM 228 C PHE A 17 15.764 1.170 -8.188 1.00 0.00 C ATOM 229 O PHE A 17 16.974 0.996 -8.342 1.00 0.00 O ATOM 230 CB PHE A 17 14.259 2.476 -9.659 1.00 0.00 C ATOM 231 CG PHE A 17 15.323 3.436 -10.102 1.00 0.00 C ATOM 232 CD1 PHE A 17 16.047 4.168 -9.175 1.00 0.00 C ATOM 233 CD2 PHE A 17 15.602 3.596 -11.447 1.00 0.00 C ATOM 234 CE1 PHE A 17 17.032 5.047 -9.587 1.00 0.00 C ATOM 235 CE2 PHE A 17 16.585 4.472 -11.865 1.00 0.00 C ATOM 236 CZ PHE A 17 17.301 5.199 -10.934 1.00 0.00 C ATOM 0 H PHE A 17 13.384 0.203 -8.093 1.00 0.00 H new ATOM 0 HA PHE A 17 15.328 0.692 -10.230 1.00 0.00 H new ATOM 0 HB2 PHE A 17 13.496 2.405 -10.434 1.00 0.00 H new ATOM 0 HB3 PHE A 17 13.772 2.869 -8.767 1.00 0.00 H new ATOM 0 HD1 PHE A 17 15.840 4.051 -8.121 1.00 0.00 H new ATOM 0 HD2 PHE A 17 15.045 3.030 -12.179 1.00 0.00 H new ATOM 0 HE1 PHE A 17 17.590 5.614 -8.857 1.00 0.00 H new ATOM 0 HE2 PHE A 17 16.793 4.588 -12.918 1.00 0.00 H new ATOM 0 HZ PHE A 17 18.070 5.885 -11.258 1.00 0.00 H new ATOM 246 N PHE A 18 15.212 1.459 -7.017 1.00 0.00 N ATOM 247 CA PHE A 18 16.003 1.597 -5.804 1.00 0.00 C ATOM 248 C PHE A 18 16.453 0.241 -5.281 1.00 0.00 C ATOM 249 O PHE A 18 17.344 0.157 -4.437 1.00 0.00 O ATOM 250 CB PHE A 18 15.187 2.312 -4.730 1.00 0.00 C ATOM 251 CG PHE A 18 15.958 3.379 -4.010 1.00 0.00 C ATOM 252 CD1 PHE A 18 17.108 3.060 -3.313 1.00 0.00 C ATOM 253 CD2 PHE A 18 15.539 4.697 -4.042 1.00 0.00 C ATOM 254 CE1 PHE A 18 17.834 4.038 -2.659 1.00 0.00 C ATOM 255 CE2 PHE A 18 16.258 5.682 -3.390 1.00 0.00 C ATOM 256 CZ PHE A 18 17.408 5.352 -2.699 1.00 0.00 C ATOM 0 H PHE A 18 14.211 1.603 -6.883 1.00 0.00 H new ATOM 0 HA PHE A 18 16.889 2.184 -6.046 1.00 0.00 H new ATOM 0 HB2 PHE A 18 14.306 2.759 -5.190 1.00 0.00 H new ATOM 0 HB3 PHE A 18 14.832 1.579 -4.006 1.00 0.00 H new ATOM 0 HD1 PHE A 18 17.444 2.034 -3.279 1.00 0.00 H new ATOM 0 HD2 PHE A 18 14.641 4.959 -4.582 1.00 0.00 H new ATOM 0 HE1 PHE A 18 18.731 3.776 -2.118 1.00 0.00 H new ATOM 0 HE2 PHE A 18 15.921 6.708 -3.421 1.00 0.00 H new ATOM 0 HZ PHE A 18 17.973 6.120 -2.191 1.00 0.00 H new ATOM 266 N SER A 19 15.826 -0.814 -5.778 1.00 0.00 N ATOM 267 CA SER A 19 16.157 -2.166 -5.352 1.00 0.00 C ATOM 268 C SER A 19 17.641 -2.460 -5.544 1.00 0.00 C ATOM 269 O SER A 19 18.059 -2.897 -6.616 1.00 0.00 O ATOM 270 CB SER A 19 15.320 -3.183 -6.129 1.00 0.00 C ATOM 271 OG SER A 19 16.141 -4.189 -6.697 1.00 0.00 O ATOM 0 H SER A 19 15.085 -0.761 -6.477 1.00 0.00 H new ATOM 0 HA SER A 19 15.929 -2.247 -4.289 1.00 0.00 H new ATOM 0 HB2 SER A 19 14.587 -3.640 -5.464 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.763 -2.675 -6.917 1.00 0.00 H new ATOM 0 HG SER A 19 16.832 -3.772 -7.253 1.00 0.00 H new ATOM 277 N GLN A 20 18.437 -2.224 -4.503 1.00 0.00 N ATOM 278 CA GLN A 20 19.873 -2.476 -4.581 1.00 0.00 C ATOM 279 C GLN A 20 20.314 -3.483 -3.521 1.00 0.00 C ATOM 280 O GLN A 20 19.570 -3.786 -2.588 1.00 0.00 O ATOM 281 CB GLN A 20 20.653 -1.172 -4.414 1.00 0.00 C ATOM 282 CG GLN A 20 20.339 -0.132 -5.477 1.00 0.00 C ATOM 283 CD GLN A 20 21.463 0.030 -6.483 1.00 0.00 C ATOM 284 OE1 GLN A 20 22.114 -1.076 -6.824 1.00 0.00 O flip ATOM 285 NE2 GLN A 20 21.743 1.136 -6.946 1.00 0.00 N flip ATOM 0 H GLN A 20 18.116 -1.862 -3.605 1.00 0.00 H new ATOM 0 HA GLN A 20 20.085 -2.896 -5.564 1.00 0.00 H new ATOM 0 HB2 GLN A 20 20.435 -0.752 -3.432 1.00 0.00 H new ATOM 0 HB3 GLN A 20 21.720 -1.392 -4.437 1.00 0.00 H new ATOM 0 HG2 GLN A 20 19.426 -0.416 -6.000 1.00 0.00 H new ATOM 0 HG3 GLN A 20 20.145 0.827 -4.996 1.00 0.00 H new ATOM 0 HE21 GLN A 20 21.215 1.959 -6.655 1.00 0.00 H new ATOM 0 HE22 GLN A 20 22.502 1.229 -7.621 1.00 0.00 H new ATOM 294 N PRO A 21 21.541 -4.012 -3.657 1.00 0.00 N ATOM 295 CA PRO A 21 22.100 -4.990 -2.713 1.00 0.00 C ATOM 296 C PRO A 21 22.175 -4.442 -1.294 1.00 0.00 C ATOM 297 O PRO A 21 23.262 -4.272 -0.740 1.00 0.00 O ATOM 298 CB PRO A 21 23.511 -5.251 -3.251 1.00 0.00 C ATOM 299 CG PRO A 21 23.467 -4.827 -4.678 1.00 0.00 C ATOM 300 CD PRO A 21 22.480 -3.697 -4.744 1.00 0.00 C ATOM 0 HA PRO A 21 21.482 -5.886 -2.648 1.00 0.00 H new ATOM 0 HB2 PRO A 21 24.256 -4.683 -2.694 1.00 0.00 H new ATOM 0 HB3 PRO A 21 23.779 -6.304 -3.161 1.00 0.00 H new ATOM 0 HG2 PRO A 21 24.451 -4.506 -5.020 1.00 0.00 H new ATOM 0 HG3 PRO A 21 23.159 -5.652 -5.321 1.00 0.00 H new ATOM 0 HD2 PRO A 21 22.962 -2.731 -4.593 1.00 0.00 H new ATOM 0 HD3 PRO A 21 21.978 -3.655 -5.711 1.00 0.00 H new ATOM 308 N GLY A 22 21.016 -4.162 -0.714 1.00 0.00 N ATOM 309 CA GLY A 22 20.972 -3.630 0.633 1.00 0.00 C ATOM 310 C GLY A 22 19.844 -2.640 0.824 1.00 0.00 C ATOM 311 O GLY A 22 19.555 -2.230 1.948 1.00 0.00 O ATOM 0 H GLY A 22 20.105 -4.294 -1.153 1.00 0.00 H new ATOM 0 HA2 GLY A 22 20.856 -4.450 1.341 1.00 0.00 H new ATOM 0 HA3 GLY A 22 21.921 -3.144 0.860 1.00 0.00 H new ATOM 315 N ALA A 23 19.208 -2.252 -0.274 1.00 0.00 N ATOM 316 CA ALA A 23 18.108 -1.298 -0.212 1.00 0.00 C ATOM 317 C ALA A 23 17.146 -1.476 -1.362 1.00 0.00 C ATOM 318 O ALA A 23 17.384 -1.036 -2.485 1.00 0.00 O ATOM 319 CB ALA A 23 18.642 0.119 -0.173 1.00 0.00 C ATOM 0 H ALA A 23 19.433 -2.581 -1.213 1.00 0.00 H new ATOM 0 HA ALA A 23 17.553 -1.490 0.706 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.809 0.821 -0.127 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.273 0.246 0.707 1.00 0.00 H new ATOM 0 HB3 ALA A 23 19.229 0.311 -1.071 1.00 0.00 H new ATOM 325 N PRO A 24 16.054 -2.168 -1.071 1.00 0.00 N ATOM 326 CA PRO A 24 15.013 -2.494 -2.005 1.00 0.00 C ATOM 327 C PRO A 24 13.738 -1.706 -1.779 1.00 0.00 C ATOM 328 O PRO A 24 12.739 -2.249 -1.309 1.00 0.00 O ATOM 329 CB PRO A 24 14.807 -3.961 -1.654 1.00 0.00 C ATOM 330 CG PRO A 24 15.069 -4.040 -0.170 1.00 0.00 C ATOM 331 CD PRO A 24 15.750 -2.758 0.224 1.00 0.00 C ATOM 0 HA PRO A 24 15.266 -2.276 -3.042 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.796 -4.288 -1.896 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.491 -4.601 -2.211 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.137 -4.167 0.380 1.00 0.00 H new ATOM 0 HG3 PRO A 24 15.697 -4.899 0.066 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.101 -2.118 0.822 1.00 0.00 H new ATOM 0 HD3 PRO A 24 16.650 -2.938 0.812 1.00 0.00 H new ATOM 339 N ILE A 25 13.777 -0.426 -2.122 1.00 0.00 N ATOM 340 CA ILE A 25 12.636 0.437 -1.975 1.00 0.00 C ATOM 341 C ILE A 25 11.338 -0.258 -2.357 1.00 0.00 C ATOM 342 O ILE A 25 11.317 -1.457 -2.626 1.00 0.00 O ATOM 343 CB ILE A 25 12.835 1.690 -2.816 1.00 0.00 C ATOM 344 CG1 ILE A 25 13.957 2.491 -2.208 1.00 0.00 C ATOM 345 CG2 ILE A 25 11.568 2.513 -2.820 1.00 0.00 C ATOM 346 CD1 ILE A 25 13.696 2.748 -0.753 1.00 0.00 C ATOM 0 H ILE A 25 14.602 0.033 -2.508 1.00 0.00 H new ATOM 0 HA ILE A 25 12.554 0.709 -0.923 1.00 0.00 H new ATOM 0 HB ILE A 25 13.077 1.417 -3.843 1.00 0.00 H new ATOM 0 HG12 ILE A 25 14.899 1.954 -2.325 1.00 0.00 H new ATOM 0 HG13 ILE A 25 14.062 3.438 -2.737 1.00 0.00 H new ATOM 0 HG21 ILE A 25 11.718 3.408 -3.424 1.00 0.00 H new ATOM 0 HG22 ILE A 25 10.753 1.924 -3.240 1.00 0.00 H new ATOM 0 HG23 ILE A 25 11.318 2.802 -1.799 1.00 0.00 H new ATOM 0 HD11 ILE A 25 14.518 3.328 -0.333 1.00 0.00 H new ATOM 0 HD12 ILE A 25 12.766 3.305 -0.643 1.00 0.00 H new ATOM 0 HD13 ILE A 25 13.615 1.798 -0.225 1.00 0.00 H new ATOM 358 N LEU A 26 10.240 0.487 -2.312 1.00 0.00 N ATOM 359 CA LEU A 26 8.938 -0.080 -2.577 1.00 0.00 C ATOM 360 C LEU A 26 7.972 0.885 -3.208 1.00 0.00 C ATOM 361 O LEU A 26 8.341 1.897 -3.797 1.00 0.00 O ATOM 362 CB LEU A 26 8.385 -0.508 -1.245 1.00 0.00 C ATOM 363 CG LEU A 26 9.409 -0.413 -0.143 1.00 0.00 C ATOM 364 CD1 LEU A 26 8.787 0.160 1.111 1.00 0.00 C ATOM 365 CD2 LEU A 26 10.054 -1.766 0.119 1.00 0.00 C ATOM 0 H LEU A 26 10.233 1.483 -2.094 1.00 0.00 H new ATOM 0 HA LEU A 26 9.057 -0.899 -3.286 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.526 0.114 -0.994 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.025 -1.535 -1.316 1.00 0.00 H new ATOM 0 HG LEU A 26 10.199 0.266 -0.463 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.541 0.221 1.896 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.399 1.157 0.902 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.972 -0.485 1.440 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.789 -1.670 0.918 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.288 -2.483 0.414 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.548 -2.115 -0.788 1.00 0.00 H new ATOM 377 N GLN A 27 6.719 0.526 -3.057 1.00 0.00 N ATOM 378 CA GLN A 27 5.614 1.316 -3.581 1.00 0.00 C ATOM 379 C GLN A 27 4.353 0.467 -3.707 1.00 0.00 C ATOM 380 O GLN A 27 3.969 0.061 -4.803 1.00 0.00 O ATOM 381 CB GLN A 27 5.992 1.921 -4.933 1.00 0.00 C ATOM 382 CG GLN A 27 4.819 2.544 -5.670 1.00 0.00 C ATOM 383 CD GLN A 27 4.629 4.009 -5.330 1.00 0.00 C ATOM 384 OE1 GLN A 27 3.609 4.397 -4.761 1.00 0.00 O ATOM 385 NE2 GLN A 27 5.612 4.832 -5.677 1.00 0.00 N ATOM 0 H GLN A 27 6.430 -0.321 -2.568 1.00 0.00 H new ATOM 0 HA GLN A 27 5.407 2.126 -2.882 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.759 2.680 -4.780 1.00 0.00 H new ATOM 0 HB3 GLN A 27 6.432 1.145 -5.559 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.973 2.441 -6.744 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.909 1.997 -5.425 1.00 0.00 H new ATOM 0 HE21 GLN A 27 6.440 4.467 -6.147 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.539 5.829 -5.473 1.00 0.00 H new ATOM 394 N CYS A 28 3.726 0.198 -2.565 1.00 0.00 N ATOM 395 CA CYS A 28 2.510 -0.610 -2.511 1.00 0.00 C ATOM 396 C CYS A 28 1.776 -0.614 -3.853 1.00 0.00 C ATOM 397 O CYS A 28 1.228 0.405 -4.273 1.00 0.00 O ATOM 398 CB CYS A 28 1.566 -0.102 -1.420 1.00 0.00 C ATOM 399 SG CYS A 28 1.858 -0.841 0.221 1.00 0.00 S ATOM 0 H CYS A 28 4.044 0.532 -1.655 1.00 0.00 H new ATOM 0 HA CYS A 28 2.816 -1.630 -2.279 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.667 0.981 -1.342 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.538 -0.305 -1.720 1.00 0.00 H new ATOM 404 N MET A 29 1.764 -1.766 -4.517 1.00 0.00 N ATOM 405 CA MET A 29 1.091 -1.903 -5.805 1.00 0.00 C ATOM 406 C MET A 29 0.466 -3.290 -5.941 1.00 0.00 C ATOM 407 O MET A 29 1.124 -4.299 -5.698 1.00 0.00 O ATOM 408 CB MET A 29 2.080 -1.665 -6.949 1.00 0.00 C ATOM 409 CG MET A 29 1.936 -0.307 -7.616 1.00 0.00 C ATOM 410 SD MET A 29 3.104 -0.075 -8.973 1.00 0.00 S ATOM 411 CE MET A 29 2.007 0.443 -10.290 1.00 0.00 C ATOM 0 H MET A 29 2.213 -2.619 -4.184 1.00 0.00 H new ATOM 0 HA MET A 29 0.299 -1.156 -5.857 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.095 -1.764 -6.565 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.946 -2.444 -7.700 1.00 0.00 H new ATOM 0 HG2 MET A 29 0.919 -0.197 -7.993 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.087 0.477 -6.873 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.586 0.624 -11.196 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.272 -0.339 -10.480 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.495 1.360 -9.997 1.00 0.00 H new ATOM 894 N VAL A 61 -2.043 3.883 0.761 1.00 0.00 N ATOM 895 CA VAL A 61 -1.143 4.998 1.010 1.00 0.00 C ATOM 896 C VAL A 61 -0.183 4.628 2.117 1.00 0.00 C ATOM 897 O VAL A 61 0.112 5.428 3.003 1.00 0.00 O ATOM 898 CB VAL A 61 -1.881 6.303 1.378 1.00 0.00 C ATOM 899 CG1 VAL A 61 -2.348 6.266 2.825 1.00 0.00 C ATOM 900 CG2 VAL A 61 -0.988 7.510 1.130 1.00 0.00 C ATOM 0 HA VAL A 61 -0.607 5.191 0.081 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.760 6.392 0.740 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.866 7.195 3.064 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -3.027 5.425 2.967 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -1.486 6.151 3.483 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -1.525 8.421 1.395 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.089 7.429 1.740 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -0.710 7.546 0.077 1.00 0.00 H new ATOM 910 N ALA A 62 0.300 3.397 2.038 1.00 0.00 N ATOM 911 CA ALA A 62 1.240 2.870 3.012 1.00 0.00 C ATOM 912 C ALA A 62 0.921 3.361 4.420 1.00 0.00 C ATOM 913 O ALA A 62 1.048 4.545 4.725 1.00 0.00 O ATOM 914 CB ALA A 62 2.645 3.255 2.607 1.00 0.00 C ATOM 0 H ALA A 62 0.052 2.739 1.299 1.00 0.00 H new ATOM 0 HA ALA A 62 1.156 1.783 3.029 1.00 0.00 H new ATOM 0 HB1 ALA A 62 3.354 2.862 3.335 1.00 0.00 H new ATOM 0 HB2 ALA A 62 2.867 2.840 1.624 1.00 0.00 H new ATOM 0 HB3 ALA A 62 2.728 4.341 2.570 1.00 0.00 H new ATOM 920 N LYS A 63 0.527 2.433 5.284 1.00 0.00 N ATOM 921 CA LYS A 63 0.211 2.764 6.662 1.00 0.00 C ATOM 922 C LYS A 63 1.369 3.529 7.263 1.00 0.00 C ATOM 923 O LYS A 63 1.190 4.500 8.000 1.00 0.00 O ATOM 924 CB LYS A 63 -0.037 1.488 7.461 1.00 0.00 C ATOM 925 CG LYS A 63 -0.558 1.749 8.861 1.00 0.00 C ATOM 926 CD LYS A 63 0.085 0.819 9.878 1.00 0.00 C ATOM 927 CE LYS A 63 -0.670 -0.496 9.995 1.00 0.00 C ATOM 928 NZ LYS A 63 -1.832 -0.393 10.923 1.00 0.00 N ATOM 0 H LYS A 63 0.420 1.446 5.051 1.00 0.00 H new ATOM 0 HA LYS A 63 -0.690 3.377 6.693 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -0.753 0.865 6.925 1.00 0.00 H new ATOM 0 HB3 LYS A 63 0.892 0.922 7.526 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -0.359 2.785 9.137 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -1.640 1.616 8.878 1.00 0.00 H new ATOM 0 HD2 LYS A 63 1.117 0.621 9.589 1.00 0.00 H new ATOM 0 HD3 LYS A 63 0.115 1.309 10.851 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -1.020 -0.802 9.009 1.00 0.00 H new ATOM 0 HE3 LYS A 63 0.008 -1.273 10.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -2.318 -1.311 10.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -1.497 -0.126 11.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -2.493 0.330 10.573 1.00 0.00 H new ATOM 942 N SER A 64 2.561 3.084 6.909 1.00 0.00 N ATOM 943 CA SER A 64 3.788 3.706 7.365 1.00 0.00 C ATOM 944 C SER A 64 4.793 3.713 6.223 1.00 0.00 C ATOM 945 O SER A 64 4.874 2.752 5.460 1.00 0.00 O ATOM 946 CB SER A 64 4.354 2.968 8.579 1.00 0.00 C ATOM 947 OG SER A 64 3.705 3.377 9.771 1.00 0.00 O ATOM 0 H SER A 64 2.704 2.281 6.297 1.00 0.00 H new ATOM 0 HA SER A 64 3.580 4.731 7.672 1.00 0.00 H new ATOM 0 HB2 SER A 64 4.232 1.893 8.445 1.00 0.00 H new ATOM 0 HB3 SER A 64 5.424 3.160 8.659 1.00 0.00 H new ATOM 0 HG SER A 64 2.845 3.791 9.550 1.00 0.00 H new ATOM 953 N TYR A 65 5.532 4.803 6.078 1.00 0.00 N ATOM 954 CA TYR A 65 6.489 4.905 4.986 1.00 0.00 C ATOM 955 C TYR A 65 7.901 5.182 5.457 1.00 0.00 C ATOM 956 O TYR A 65 8.123 5.717 6.544 1.00 0.00 O ATOM 957 CB TYR A 65 6.079 6.020 4.031 1.00 0.00 C ATOM 958 CG TYR A 65 5.610 7.277 4.723 1.00 0.00 C ATOM 959 CD1 TYR A 65 6.521 8.148 5.306 1.00 0.00 C ATOM 960 CD2 TYR A 65 4.260 7.596 4.787 1.00 0.00 C ATOM 961 CE1 TYR A 65 6.099 9.302 5.937 1.00 0.00 C ATOM 962 CE2 TYR A 65 3.830 8.747 5.417 1.00 0.00 C ATOM 963 CZ TYR A 65 4.752 9.598 5.989 1.00 0.00 C ATOM 964 OH TYR A 65 4.327 10.746 6.617 1.00 0.00 O ATOM 0 H TYR A 65 5.490 5.617 6.691 1.00 0.00 H new ATOM 0 HA TYR A 65 6.482 3.936 4.487 1.00 0.00 H new ATOM 0 HB2 TYR A 65 6.925 6.265 3.389 1.00 0.00 H new ATOM 0 HB3 TYR A 65 5.282 5.655 3.383 1.00 0.00 H new ATOM 0 HD1 TYR A 65 7.576 7.920 5.265 1.00 0.00 H new ATOM 0 HD2 TYR A 65 3.535 6.934 4.337 1.00 0.00 H new ATOM 0 HE1 TYR A 65 6.819 9.969 6.387 1.00 0.00 H new ATOM 0 HE2 TYR A 65 2.776 8.980 5.462 1.00 0.00 H new ATOM 0 HH TYR A 65 3.350 10.806 6.564 1.00 0.00 H new ATOM 974 N ASN A 66 8.851 4.865 4.587 1.00 0.00 N ATOM 975 CA ASN A 66 10.260 5.134 4.865 1.00 0.00 C ATOM 976 C ASN A 66 10.820 5.922 3.700 1.00 0.00 C ATOM 977 O ASN A 66 12.009 5.895 3.387 1.00 0.00 O ATOM 978 CB ASN A 66 11.047 3.841 5.085 1.00 0.00 C ATOM 979 CG ASN A 66 11.749 3.804 6.428 1.00 0.00 C ATOM 980 OD1 ASN A 66 11.109 3.852 7.479 1.00 0.00 O ATOM 981 ND2 ASN A 66 13.074 3.714 6.399 1.00 0.00 N ATOM 0 H ASN A 66 8.675 4.423 3.685 1.00 0.00 H new ATOM 0 HA ASN A 66 10.350 5.709 5.787 1.00 0.00 H new ATOM 0 HB2 ASN A 66 10.369 2.991 5.011 1.00 0.00 H new ATOM 0 HB3 ASN A 66 11.785 3.730 4.291 1.00 0.00 H new ATOM 0 HD21 ASN A 66 13.602 3.682 7.271 1.00 0.00 H new ATOM 0 HD22 ASN A 66 13.563 3.677 5.505 1.00 0.00 H new ATOM 988 N ARG A 67 9.887 6.606 3.077 1.00 0.00 N ATOM 989 CA ARG A 67 10.114 7.447 1.910 1.00 0.00 C ATOM 990 C ARG A 67 11.573 7.534 1.492 1.00 0.00 C ATOM 991 O ARG A 67 12.463 7.824 2.290 1.00 0.00 O ATOM 992 CB ARG A 67 9.554 8.841 2.166 1.00 0.00 C ATOM 993 CG ARG A 67 8.834 9.436 0.970 1.00 0.00 C ATOM 994 CD ARG A 67 9.617 10.596 0.373 1.00 0.00 C ATOM 995 NE ARG A 67 8.973 11.884 0.624 1.00 0.00 N ATOM 996 CZ ARG A 67 9.523 12.864 1.340 1.00 0.00 C ATOM 997 NH1 ARG A 67 10.726 12.710 1.878 1.00 0.00 N ATOM 998 NH2 ARG A 67 8.868 14.004 1.516 1.00 0.00 N ATOM 0 H ARG A 67 8.912 6.595 3.375 1.00 0.00 H new ATOM 0 HA ARG A 67 9.591 6.975 1.078 1.00 0.00 H new ATOM 0 HB2 ARG A 67 8.865 8.797 3.009 1.00 0.00 H new ATOM 0 HB3 ARG A 67 10.370 9.504 2.455 1.00 0.00 H new ATOM 0 HG2 ARG A 67 8.686 8.666 0.212 1.00 0.00 H new ATOM 0 HG3 ARG A 67 7.845 9.780 1.273 1.00 0.00 H new ATOM 0 HD2 ARG A 67 10.623 10.607 0.792 1.00 0.00 H new ATOM 0 HD3 ARG A 67 9.721 10.447 -0.702 1.00 0.00 H new ATOM 0 HE ARG A 67 8.047 12.042 0.227 1.00 0.00 H new ATOM 0 HH11 ARG A 67 11.236 11.837 1.745 1.00 0.00 H new ATOM 0 HH12 ARG A 67 11.141 13.465 2.425 1.00 0.00 H new ATOM 0 HH21 ARG A 67 7.944 14.130 1.103 1.00 0.00 H new ATOM 0 HH22 ARG A 67 9.289 14.754 2.064 1.00 0.00 H new ATOM 1012 N VAL A 68 11.781 7.295 0.204 1.00 0.00 N ATOM 1013 CA VAL A 68 13.094 7.348 -0.416 1.00 0.00 C ATOM 1014 C VAL A 68 12.938 7.786 -1.875 1.00 0.00 C ATOM 1015 O VAL A 68 12.769 6.967 -2.778 1.00 0.00 O ATOM 1016 CB VAL A 68 13.834 5.983 -0.308 1.00 0.00 C ATOM 1017 CG1 VAL A 68 13.059 5.020 0.583 1.00 0.00 C ATOM 1018 CG2 VAL A 68 14.085 5.352 -1.676 1.00 0.00 C ATOM 0 H VAL A 68 11.032 7.056 -0.446 1.00 0.00 H new ATOM 0 HA VAL A 68 13.709 8.076 0.114 1.00 0.00 H new ATOM 0 HB VAL A 68 14.806 6.182 0.143 1.00 0.00 H new ATOM 0 HG11 VAL A 68 13.593 4.072 0.645 1.00 0.00 H new ATOM 0 HG12 VAL A 68 12.960 5.447 1.581 1.00 0.00 H new ATOM 0 HG13 VAL A 68 12.068 4.851 0.161 1.00 0.00 H new ATOM 0 HG21 VAL A 68 14.604 4.402 -1.549 1.00 0.00 H new ATOM 0 HG22 VAL A 68 13.133 5.181 -2.178 1.00 0.00 H new ATOM 0 HG23 VAL A 68 14.698 6.022 -2.279 1.00 0.00 H new ATOM 1028 N THR A 69 12.942 9.099 -2.087 1.00 0.00 N ATOM 1029 CA THR A 69 12.762 9.666 -3.409 1.00 0.00 C ATOM 1030 C THR A 69 13.803 9.161 -4.389 1.00 0.00 C ATOM 1031 O THR A 69 15.008 9.244 -4.150 1.00 0.00 O ATOM 1032 CB THR A 69 12.804 11.191 -3.352 1.00 0.00 C ATOM 1033 OG1 THR A 69 11.763 11.692 -2.534 1.00 0.00 O ATOM 1034 CG2 THR A 69 12.668 11.833 -4.714 1.00 0.00 C ATOM 0 H THR A 69 13.070 9.791 -1.349 1.00 0.00 H new ATOM 0 HA THR A 69 11.782 9.345 -3.763 1.00 0.00 H new ATOM 0 HB THR A 69 13.781 11.443 -2.939 1.00 0.00 H new ATOM 0 HG1 THR A 69 11.809 12.671 -2.509 1.00 0.00 H new ATOM 0 HG21 THR A 69 12.705 12.917 -4.610 1.00 0.00 H new ATOM 0 HG22 THR A 69 13.485 11.502 -5.356 1.00 0.00 H new ATOM 0 HG23 THR A 69 11.716 11.543 -5.159 1.00 0.00 H new ATOM 1042 N VAL A 70 13.311 8.650 -5.500 1.00 0.00 N ATOM 1043 CA VAL A 70 14.164 8.129 -6.559 1.00 0.00 C ATOM 1044 C VAL A 70 13.832 8.771 -7.895 1.00 0.00 C ATOM 1045 O VAL A 70 13.068 9.734 -7.969 1.00 0.00 O ATOM 1046 CB VAL A 70 14.028 6.605 -6.714 1.00 0.00 C ATOM 1047 CG1 VAL A 70 15.376 5.932 -6.512 1.00 0.00 C ATOM 1048 CG2 VAL A 70 12.990 6.052 -5.748 1.00 0.00 C ATOM 0 H VAL A 70 12.313 8.583 -5.697 1.00 0.00 H new ATOM 0 HA VAL A 70 15.187 8.370 -6.269 1.00 0.00 H new ATOM 0 HB VAL A 70 13.686 6.389 -7.726 1.00 0.00 H new ATOM 0 HG11 VAL A 70 15.265 4.854 -6.625 1.00 0.00 H new ATOM 0 HG12 VAL A 70 16.083 6.303 -7.254 1.00 0.00 H new ATOM 0 HG13 VAL A 70 15.748 6.156 -5.512 1.00 0.00 H new ATOM 0 HG21 VAL A 70 12.912 4.972 -5.877 1.00 0.00 H new ATOM 0 HG22 VAL A 70 13.291 6.275 -4.724 1.00 0.00 H new ATOM 0 HG23 VAL A 70 12.023 6.512 -5.950 1.00 0.00 H new ATOM 1058 N MET A 71 14.415 8.216 -8.947 1.00 0.00 N ATOM 1059 CA MET A 71 14.197 8.704 -10.303 1.00 0.00 C ATOM 1060 C MET A 71 13.923 10.202 -10.308 1.00 0.00 C ATOM 1061 O MET A 71 14.589 10.969 -9.612 1.00 0.00 O ATOM 1062 CB MET A 71 13.029 7.960 -10.953 1.00 0.00 C ATOM 1063 CG MET A 71 12.773 6.594 -10.352 1.00 0.00 C ATOM 1064 SD MET A 71 12.897 5.266 -11.564 1.00 0.00 S ATOM 1065 CE MET A 71 11.869 4.013 -10.804 1.00 0.00 C ATOM 0 H MET A 71 15.049 7.419 -8.887 1.00 0.00 H new ATOM 0 HA MET A 71 15.105 8.518 -10.877 1.00 0.00 H new ATOM 0 HB2 MET A 71 12.127 8.564 -10.859 1.00 0.00 H new ATOM 0 HB3 MET A 71 13.228 7.848 -12.019 1.00 0.00 H new ATOM 0 HG2 MET A 71 13.488 6.415 -9.549 1.00 0.00 H new ATOM 0 HG3 MET A 71 11.780 6.579 -9.904 1.00 0.00 H new ATOM 0 HE1 MET A 71 12.078 3.045 -11.259 1.00 0.00 H new ATOM 0 HE2 MET A 71 12.083 3.965 -9.736 1.00 0.00 H new ATOM 0 HE3 MET A 71 10.819 4.264 -10.953 1.00 0.00 H new ATOM 1075 N GLY A 72 12.935 10.614 -11.096 1.00 0.00 N ATOM 1076 CA GLY A 72 12.586 12.015 -11.175 1.00 0.00 C ATOM 1077 C GLY A 72 11.866 12.510 -9.934 1.00 0.00 C ATOM 1078 O GLY A 72 11.164 13.521 -9.978 1.00 0.00 O ATOM 0 H GLY A 72 12.370 9.999 -11.681 1.00 0.00 H new ATOM 0 HA2 GLY A 72 13.492 12.603 -11.323 1.00 0.00 H new ATOM 0 HA3 GLY A 72 11.953 12.179 -12.047 1.00 0.00 H new ATOM 1082 N GLY A 73 12.038 11.799 -8.824 1.00 0.00 N ATOM 1083 CA GLY A 73 11.394 12.187 -7.586 1.00 0.00 C ATOM 1084 C GLY A 73 10.385 11.161 -7.109 1.00 0.00 C ATOM 1085 O GLY A 73 9.365 11.515 -6.520 1.00 0.00 O ATOM 0 H GLY A 73 12.614 10.959 -8.762 1.00 0.00 H new ATOM 0 HA2 GLY A 73 12.152 12.332 -6.816 1.00 0.00 H new ATOM 0 HA3 GLY A 73 10.894 13.146 -7.725 1.00 0.00 H new ATOM 1089 N PHE A 74 10.668 9.887 -7.366 1.00 0.00 N ATOM 1090 CA PHE A 74 9.769 8.812 -6.960 1.00 0.00 C ATOM 1091 C PHE A 74 9.746 8.655 -5.448 1.00 0.00 C ATOM 1092 O PHE A 74 10.718 8.212 -4.841 1.00 0.00 O ATOM 1093 CB PHE A 74 10.179 7.490 -7.601 1.00 0.00 C ATOM 1094 CG PHE A 74 9.606 7.293 -8.977 1.00 0.00 C ATOM 1095 CD1 PHE A 74 9.569 8.342 -9.882 1.00 0.00 C ATOM 1096 CD2 PHE A 74 9.100 6.062 -9.363 1.00 0.00 C ATOM 1097 CE1 PHE A 74 9.040 8.166 -11.146 1.00 0.00 C ATOM 1098 CE2 PHE A 74 8.569 5.881 -10.627 1.00 0.00 C ATOM 1099 CZ PHE A 74 8.540 6.935 -11.519 1.00 0.00 C ATOM 0 H PHE A 74 11.509 9.575 -7.851 1.00 0.00 H new ATOM 0 HA PHE A 74 8.769 9.080 -7.300 1.00 0.00 H new ATOM 0 HB2 PHE A 74 11.267 7.444 -7.658 1.00 0.00 H new ATOM 0 HB3 PHE A 74 9.858 6.669 -6.960 1.00 0.00 H new ATOM 0 HD1 PHE A 74 9.958 9.308 -9.596 1.00 0.00 H new ATOM 0 HD2 PHE A 74 9.121 5.235 -8.669 1.00 0.00 H new ATOM 0 HE1 PHE A 74 9.018 8.992 -11.842 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.178 4.917 -10.916 1.00 0.00 H new ATOM 0 HZ PHE A 74 8.127 6.796 -12.507 1.00 0.00 H new ATOM 1109 N LYS A 75 8.620 9.013 -4.854 1.00 0.00 N ATOM 1110 CA LYS A 75 8.449 8.915 -3.411 1.00 0.00 C ATOM 1111 C LYS A 75 7.753 7.610 -3.035 1.00 0.00 C ATOM 1112 O LYS A 75 6.526 7.549 -2.949 1.00 0.00 O ATOM 1113 CB LYS A 75 7.643 10.106 -2.887 1.00 0.00 C ATOM 1114 CG LYS A 75 7.514 11.244 -3.887 1.00 0.00 C ATOM 1115 CD LYS A 75 7.704 12.597 -3.220 1.00 0.00 C ATOM 1116 CE LYS A 75 7.204 13.742 -4.094 1.00 0.00 C ATOM 1117 NZ LYS A 75 7.065 13.354 -5.528 1.00 0.00 N ATOM 0 H LYS A 75 7.806 9.376 -5.350 1.00 0.00 H new ATOM 0 HA LYS A 75 9.437 8.926 -2.952 1.00 0.00 H new ATOM 0 HB2 LYS A 75 6.646 9.764 -2.608 1.00 0.00 H new ATOM 0 HB3 LYS A 75 8.116 10.483 -1.980 1.00 0.00 H new ATOM 0 HG2 LYS A 75 8.254 11.120 -4.678 1.00 0.00 H new ATOM 0 HG3 LYS A 75 6.533 11.205 -4.360 1.00 0.00 H new ATOM 0 HD2 LYS A 75 7.173 12.609 -2.268 1.00 0.00 H new ATOM 0 HD3 LYS A 75 8.761 12.746 -2.997 1.00 0.00 H new ATOM 0 HE2 LYS A 75 6.239 14.085 -3.720 1.00 0.00 H new ATOM 0 HE3 LYS A 75 7.894 14.582 -4.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 6.956 14.209 -6.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 7.914 12.835 -5.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 6.229 12.747 -5.644 1.00 0.00 H new ATOM 1131 N VAL A 76 8.549 6.570 -2.810 1.00 0.00 N ATOM 1132 CA VAL A 76 8.023 5.259 -2.439 1.00 0.00 C ATOM 1133 C VAL A 76 7.653 5.223 -0.991 1.00 0.00 C ATOM 1134 O VAL A 76 7.462 4.148 -0.423 1.00 0.00 O ATOM 1135 CB VAL A 76 9.080 4.155 -2.659 1.00 0.00 C ATOM 1136 CG1 VAL A 76 9.536 4.133 -4.111 1.00 0.00 C ATOM 1137 CG2 VAL A 76 10.242 4.448 -1.722 1.00 0.00 C ATOM 0 H VAL A 76 9.566 6.609 -2.878 1.00 0.00 H new ATOM 0 HA VAL A 76 7.149 5.085 -3.066 1.00 0.00 H new ATOM 0 HB VAL A 76 8.663 3.171 -2.444 1.00 0.00 H new ATOM 0 HG11 VAL A 76 10.281 3.349 -4.247 1.00 0.00 H new ATOM 0 HG12 VAL A 76 8.681 3.937 -4.758 1.00 0.00 H new ATOM 0 HG13 VAL A 76 9.973 5.097 -4.370 1.00 0.00 H new ATOM 0 HG21 VAL A 76 11.012 3.687 -1.848 1.00 0.00 H new ATOM 0 HG22 VAL A 76 10.659 5.428 -1.954 1.00 0.00 H new ATOM 0 HG23 VAL A 76 9.889 4.439 -0.691 1.00 0.00 H new ATOM 1147 N GLU A 77 7.584 6.390 -0.392 1.00 0.00 N ATOM 1148 CA GLU A 77 7.281 6.473 1.031 1.00 0.00 C ATOM 1149 C GLU A 77 7.687 5.138 1.614 1.00 0.00 C ATOM 1150 O GLU A 77 6.924 4.495 2.329 1.00 0.00 O ATOM 1151 CB GLU A 77 5.791 6.729 1.260 1.00 0.00 C ATOM 1152 CG GLU A 77 5.017 7.002 -0.018 1.00 0.00 C ATOM 1153 CD GLU A 77 5.005 8.472 -0.393 1.00 0.00 C ATOM 1154 OE1 GLU A 77 6.094 9.080 -0.447 1.00 0.00 O ATOM 1155 OE2 GLU A 77 3.905 9.014 -0.632 1.00 0.00 O ATOM 0 H GLU A 77 7.730 7.287 -0.854 1.00 0.00 H new ATOM 0 HA GLU A 77 7.814 7.299 1.503 1.00 0.00 H new ATOM 0 HB2 GLU A 77 5.355 5.865 1.761 1.00 0.00 H new ATOM 0 HB3 GLU A 77 5.676 7.579 1.933 1.00 0.00 H new ATOM 0 HG2 GLU A 77 5.456 6.427 -0.833 1.00 0.00 H new ATOM 0 HG3 GLU A 77 3.991 6.654 0.102 1.00 0.00 H new ATOM 1162 N ASN A 78 8.876 4.693 1.190 1.00 0.00 N ATOM 1163 CA ASN A 78 9.378 3.380 1.541 1.00 0.00 C ATOM 1164 C ASN A 78 8.345 2.687 2.373 1.00 0.00 C ATOM 1165 O ASN A 78 8.485 2.563 3.589 1.00 0.00 O ATOM 1166 CB ASN A 78 10.679 3.391 2.305 1.00 0.00 C ATOM 1167 CG ASN A 78 11.050 1.972 2.660 1.00 0.00 C ATOM 1168 OD1 ASN A 78 10.179 1.148 2.929 1.00 0.00 O ATOM 1169 ND2 ASN A 78 12.322 1.671 2.705 1.00 0.00 N ATOM 0 H ASN A 78 9.505 5.236 0.599 1.00 0.00 H new ATOM 0 HA ASN A 78 9.578 2.864 0.602 1.00 0.00 H new ATOM 0 HB2 ASN A 78 11.465 3.847 1.703 1.00 0.00 H new ATOM 0 HB3 ASN A 78 10.580 3.992 3.209 1.00 0.00 H new ATOM 0 HD21 ASN A 78 12.614 0.730 2.969 1.00 0.00 H new ATOM 0 HD22 ASN A 78 13.022 2.377 2.476 1.00 0.00 H new ATOM 1174 N HIS A 79 7.283 2.298 1.726 1.00 0.00 N ATOM 1175 CA HIS A 79 6.196 1.687 2.424 1.00 0.00 C ATOM 1176 C HIS A 79 6.675 0.707 3.465 1.00 0.00 C ATOM 1177 O HIS A 79 7.235 -0.346 3.175 1.00 0.00 O ATOM 1178 CB HIS A 79 5.210 1.073 1.449 1.00 0.00 C ATOM 1179 CG HIS A 79 4.615 2.126 0.595 1.00 0.00 C ATOM 1180 ND1 HIS A 79 3.643 1.918 -0.343 1.00 0.00 N ATOM 1181 CD2 HIS A 79 4.909 3.442 0.556 1.00 0.00 C ATOM 1182 CE1 HIS A 79 3.378 3.093 -0.926 1.00 0.00 C ATOM 1183 NE2 HIS A 79 4.122 4.058 -0.412 1.00 0.00 N ATOM 0 H HIS A 79 7.150 2.394 0.719 1.00 0.00 H new ATOM 0 HA HIS A 79 5.665 2.466 2.971 1.00 0.00 H new ATOM 0 HB2 HIS A 79 5.714 0.332 0.828 1.00 0.00 H new ATOM 0 HB3 HIS A 79 4.425 0.550 1.995 1.00 0.00 H new ATOM 0 HD2 HIS A 79 5.639 3.939 1.178 1.00 0.00 H new ATOM 0 HE1 HIS A 79 2.652 3.235 -1.713 1.00 0.00 H new ATOM 0 HE2 HIS A 79 4.119 5.045 -0.670 1.00 0.00 H new ATOM 1191 N THR A 80 6.450 1.096 4.693 1.00 0.00 N ATOM 1192 CA THR A 80 6.838 0.294 5.830 1.00 0.00 C ATOM 1193 C THR A 80 5.603 -0.376 6.431 1.00 0.00 C ATOM 1194 O THR A 80 5.699 -1.175 7.363 1.00 0.00 O ATOM 1195 CB THR A 80 7.572 1.175 6.842 1.00 0.00 C ATOM 1196 OG1 THR A 80 6.657 1.948 7.598 1.00 0.00 O ATOM 1197 CG2 THR A 80 8.549 2.132 6.175 1.00 0.00 C ATOM 0 H THR A 80 5.994 1.975 4.936 1.00 0.00 H new ATOM 0 HA THR A 80 7.521 -0.499 5.524 1.00 0.00 H new ATOM 0 HB THR A 80 8.124 0.492 7.488 1.00 0.00 H new ATOM 0 HG1 THR A 80 6.587 1.579 8.503 1.00 0.00 H new ATOM 0 HG21 THR A 80 9.044 2.735 6.936 1.00 0.00 H new ATOM 0 HG22 THR A 80 9.295 1.563 5.621 1.00 0.00 H new ATOM 0 HG23 THR A 80 8.008 2.785 5.490 1.00 0.00 H new ATOM 1205 N ALA A 81 4.440 -0.049 5.859 1.00 0.00 N ATOM 1206 CA ALA A 81 3.170 -0.606 6.282 1.00 0.00 C ATOM 1207 C ALA A 81 2.098 -0.170 5.291 1.00 0.00 C ATOM 1208 O ALA A 81 2.106 0.972 4.839 1.00 0.00 O ATOM 1209 CB ALA A 81 2.829 -0.156 7.693 1.00 0.00 C ATOM 0 H ALA A 81 4.362 0.613 5.087 1.00 0.00 H new ATOM 0 HA ALA A 81 3.229 -1.694 6.297 1.00 0.00 H new ATOM 0 HB1 ALA A 81 1.872 -0.585 7.991 1.00 0.00 H new ATOM 0 HB2 ALA A 81 3.606 -0.491 8.380 1.00 0.00 H new ATOM 0 HB3 ALA A 81 2.763 0.932 7.722 1.00 0.00 H new ATOM 1215 N CYS A 82 1.199 -1.073 4.931 1.00 0.00 N ATOM 1216 CA CYS A 82 0.152 -0.741 3.970 1.00 0.00 C ATOM 1217 C CYS A 82 -1.236 -0.934 4.573 1.00 0.00 C ATOM 1218 O CYS A 82 -1.408 -1.693 5.527 1.00 0.00 O ATOM 1219 CB CYS A 82 0.292 -1.597 2.710 1.00 0.00 C ATOM 1220 SG CYS A 82 0.062 -0.672 1.156 1.00 0.00 S ATOM 0 H CYS A 82 1.170 -2.030 5.283 1.00 0.00 H new ATOM 0 HA CYS A 82 0.268 0.310 3.705 1.00 0.00 H new ATOM 0 HB2 CYS A 82 1.280 -2.057 2.704 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -0.437 -2.407 2.750 1.00 0.00 H new ATOM 1225 N HIS A 83 -2.223 -0.248 4.005 1.00 0.00 N ATOM 1226 CA HIS A 83 -3.596 -0.353 4.482 1.00 0.00 C ATOM 1227 C HIS A 83 -4.579 0.236 3.477 1.00 0.00 C ATOM 1228 O HIS A 83 -4.680 1.451 3.329 1.00 0.00 O ATOM 1229 CB HIS A 83 -3.753 0.340 5.833 1.00 0.00 C ATOM 1230 CG HIS A 83 -3.411 1.796 5.810 1.00 0.00 C ATOM 1231 ND1 HIS A 83 -2.788 2.547 4.871 1.00 0.00 N flip ATOM 1232 CD2 HIS A 83 -3.712 2.654 6.846 1.00 0.00 C flip ATOM 1233 CE1 HIS A 83 -2.727 3.831 5.354 1.00 0.00 C flip ATOM 1234 NE2 HIS A 83 -3.291 3.869 6.546 1.00 0.00 N flip ATOM 0 H HIS A 83 -2.097 0.385 3.215 1.00 0.00 H new ATOM 0 HA HIS A 83 -3.822 -1.413 4.600 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -4.782 0.224 6.173 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -3.118 -0.161 6.563 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -4.214 2.376 7.761 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -2.288 4.674 4.841 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -3.386 4.696 7.135 1.00 0.00 H new