USER MOD reduce.3.24.130724 H: found=0, std=0, add=398, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 392 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 36 CYS SG : rot 136:sc= -0.866! USER MOD Set 1.2: A 39 CYS SG : rot 138:sc= 0.0591 USER MOD Set 1.3: A 66 CYS SG : rot -15:sc= 0.0321! USER MOD Set 1.4: A 69 CYS SG : rot -20:sc= -0.474 USER MOD Set 1.5: A 70 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 19 CYS SG : rot -110:sc= 0.873 USER MOD Set 2.2: A 22 CYS SG : rot 180:sc= -1.19 USER MOD Set 2.3: A 24 GLN : amide:sc= 0 X(o=-8.8,f=-9.1) USER MOD Set 2.4: A 44 HIS : no HD1:sc= -7.46! C(o=-8.8!,f=-16!) USER MOD Set 2.5: A 47 CYS SG : rot 180:sc= -1.04 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.988 K(o=-0.99,f=0) USER MOD Single : A 37 GLN : amide:sc= -0.067 X(o=-0.067,f=-0.067) USER MOD Single : A 40 HIS : no HD1:sc= -3.89! C(o=-3.9!,f=-3.3!) USER MOD Single : A 41 ASN : amide:sc= -0.319 K(o=-0.32,f=-4.1!) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -3.91! C(o=-3.9!,f=-2.6!) USER MOD Single : A 48 HIS : no HE2:sc= -5.71 K(o=-5.7,f=-8.2!) USER MOD Single : A 49 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.026) USER MOD Single : A 51 GLN : amide:sc= -0.144 K(o=-0.14,f=-2.1!) USER MOD Single : A 53 THR OG1 : rot -110:sc= -0.48 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 ASN : amide:sc= -1.38! X(o=-1.4!,f=-1.6) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 186 N LEU A 17 -1.776 15.775 -0.228 1.00 0.00 N ATOM 187 CA LEU A 17 -0.632 15.134 -0.869 1.00 0.00 C ATOM 188 C LEU A 17 0.419 14.740 0.163 1.00 0.00 C ATOM 189 O LEU A 17 1.596 14.587 -0.163 1.00 0.00 O ATOM 190 CB LEU A 17 -0.015 16.070 -1.910 1.00 0.00 C ATOM 191 CG LEU A 17 0.223 17.512 -1.460 1.00 0.00 C ATOM 192 CD1 LEU A 17 1.382 18.126 -2.228 1.00 0.00 C ATOM 193 CD2 LEU A 17 -1.039 18.342 -1.640 1.00 0.00 C ATOM 0 HA LEU A 17 -0.984 14.230 -1.366 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.938 15.648 -2.229 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.665 16.086 -2.785 1.00 0.00 H new ATOM 0 HG LEU A 17 0.480 17.504 -0.401 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.537 19.152 -1.894 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.287 17.545 -2.047 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.155 18.121 -3.294 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.851 19.365 -1.315 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.327 18.343 -2.691 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.844 17.914 -1.043 1.00 0.00 H new ATOM 205 N ALA A 18 -0.014 14.575 1.409 1.00 0.00 N ATOM 206 CA ALA A 18 0.889 14.194 2.488 1.00 0.00 C ATOM 207 C ALA A 18 0.470 12.867 3.111 1.00 0.00 C ATOM 208 O ALA A 18 -0.720 12.585 3.255 1.00 0.00 O ATOM 209 CB ALA A 18 0.936 15.285 3.547 1.00 0.00 C ATOM 0 H ALA A 18 -0.985 14.699 1.696 1.00 0.00 H new ATOM 0 HA ALA A 18 1.887 14.069 2.067 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.614 14.987 4.347 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.290 16.213 3.098 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.063 15.438 3.956 1.00 0.00 H new ATOM 215 N CYS A 19 1.455 12.054 3.479 1.00 0.00 N ATOM 216 CA CYS A 19 1.189 10.755 4.086 1.00 0.00 C ATOM 217 C CYS A 19 0.475 10.917 5.425 1.00 0.00 C ATOM 218 O CYS A 19 0.198 12.034 5.863 1.00 0.00 O ATOM 219 CB CYS A 19 2.495 9.984 4.282 1.00 0.00 C ATOM 220 SG CYS A 19 3.376 10.392 5.823 1.00 0.00 S ATOM 0 H CYS A 19 2.445 12.272 3.367 1.00 0.00 H new ATOM 0 HA CYS A 19 0.541 10.193 3.414 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.279 8.916 4.272 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.153 10.184 3.436 1.00 0.00 H new ATOM 0 HG CYS A 19 4.462 11.048 5.541 1.00 0.00 H new ATOM 225 N VAL A 20 0.180 9.794 6.072 1.00 0.00 N ATOM 226 CA VAL A 20 -0.500 9.810 7.361 1.00 0.00 C ATOM 227 C VAL A 20 0.470 9.511 8.498 1.00 0.00 C ATOM 228 O VAL A 20 0.171 9.760 9.666 1.00 0.00 O ATOM 229 CB VAL A 20 -1.652 8.787 7.401 1.00 0.00 C ATOM 230 CG1 VAL A 20 -1.262 7.515 6.664 1.00 0.00 C ATOM 231 CG2 VAL A 20 -2.042 8.482 8.839 1.00 0.00 C ATOM 0 H VAL A 20 0.402 8.861 5.724 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.909 10.812 7.490 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.517 9.219 6.898 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.088 6.804 6.703 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.035 7.752 5.624 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.383 7.076 7.136 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.857 7.758 8.849 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.183 8.070 9.369 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.366 9.399 9.331 1.00 0.00 H new ATOM 241 N VAL A 21 1.635 8.974 8.149 1.00 0.00 N ATOM 242 CA VAL A 21 2.652 8.642 9.140 1.00 0.00 C ATOM 243 C VAL A 21 3.275 9.902 9.731 1.00 0.00 C ATOM 244 O VAL A 21 2.977 10.281 10.864 1.00 0.00 O ATOM 245 CB VAL A 21 3.765 7.769 8.531 1.00 0.00 C ATOM 246 CG1 VAL A 21 4.848 7.489 9.561 1.00 0.00 C ATOM 247 CG2 VAL A 21 3.187 6.472 7.986 1.00 0.00 C ATOM 0 H VAL A 21 1.898 8.760 7.187 1.00 0.00 H new ATOM 0 HA VAL A 21 2.153 8.082 9.931 1.00 0.00 H new ATOM 0 HB VAL A 21 4.218 8.314 7.703 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.626 6.871 9.112 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.282 8.430 9.898 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.414 6.965 10.412 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.988 5.868 7.560 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.707 5.920 8.794 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.452 6.698 7.213 1.00 0.00 H new ATOM 257 N CYS A 22 4.141 10.546 8.957 1.00 0.00 N ATOM 258 CA CYS A 22 4.807 11.764 9.404 1.00 0.00 C ATOM 259 C CYS A 22 3.998 12.999 9.018 1.00 0.00 C ATOM 260 O CYS A 22 4.268 14.103 9.491 1.00 0.00 O ATOM 261 CB CYS A 22 6.211 11.852 8.802 1.00 0.00 C ATOM 262 SG CYS A 22 6.233 12.166 7.008 1.00 0.00 S ATOM 0 H CYS A 22 4.398 10.245 8.017 1.00 0.00 H new ATOM 0 HA CYS A 22 4.886 11.728 10.491 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.761 12.647 9.306 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.740 10.921 9.003 1.00 0.00 H new ATOM 0 HG CYS A 22 7.464 12.225 6.593 1.00 0.00 H new ATOM 267 N ARG A 23 3.005 12.804 8.156 1.00 0.00 N ATOM 268 CA ARG A 23 2.158 13.901 7.705 1.00 0.00 C ATOM 269 C ARG A 23 2.974 14.942 6.945 1.00 0.00 C ATOM 270 O ARG A 23 2.943 16.128 7.272 1.00 0.00 O ATOM 271 CB ARG A 23 1.459 14.557 8.898 1.00 0.00 C ATOM 272 CG ARG A 23 0.431 13.661 9.569 1.00 0.00 C ATOM 273 CD ARG A 23 0.294 13.982 11.049 1.00 0.00 C ATOM 274 NE ARG A 23 1.395 13.427 11.833 1.00 0.00 N ATOM 275 CZ ARG A 23 1.314 13.172 13.134 1.00 0.00 C ATOM 276 NH1 ARG A 23 0.191 13.419 13.794 1.00 0.00 N ATOM 277 NH2 ARG A 23 2.359 12.667 13.778 1.00 0.00 N ATOM 0 H ARG A 23 2.768 11.896 7.756 1.00 0.00 H new ATOM 0 HA ARG A 23 1.406 13.492 7.031 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.209 14.848 9.633 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.969 15.471 8.563 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.535 13.782 9.078 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.721 12.617 9.447 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.261 15.063 11.184 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.651 13.586 11.420 1.00 0.00 H new ATOM 0 HE ARG A 23 2.273 13.224 11.355 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.615 13.806 13.303 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.133 13.222 14.793 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.225 12.475 13.274 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.296 12.471 14.777 1.00 0.00 H new ATOM 291 N GLN A 24 3.704 14.489 5.931 1.00 0.00 N ATOM 292 CA GLN A 24 4.529 15.382 5.126 1.00 0.00 C ATOM 293 C GLN A 24 4.307 15.134 3.637 1.00 0.00 C ATOM 294 O GLN A 24 3.699 14.137 3.248 1.00 0.00 O ATOM 295 CB GLN A 24 6.007 15.194 5.471 1.00 0.00 C ATOM 296 CG GLN A 24 6.353 15.589 6.898 1.00 0.00 C ATOM 297 CD GLN A 24 7.829 15.428 7.206 1.00 0.00 C ATOM 298 OE1 GLN A 24 8.545 14.706 6.512 1.00 0.00 O ATOM 299 NE2 GLN A 24 8.293 16.103 8.252 1.00 0.00 N ATOM 0 H GLN A 24 3.741 13.510 5.648 1.00 0.00 H new ATOM 0 HA GLN A 24 4.238 16.408 5.352 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.278 14.150 5.316 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.610 15.785 4.782 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.062 16.626 7.065 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.772 14.980 7.591 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.664 16.690 8.800 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.278 16.034 8.507 1.00 0.00 H new ATOM 308 N MET A 25 4.804 16.047 2.810 1.00 0.00 N ATOM 309 CA MET A 25 4.661 15.926 1.363 1.00 0.00 C ATOM 310 C MET A 25 6.011 15.665 0.703 1.00 0.00 C ATOM 311 O MET A 25 6.078 15.253 -0.456 1.00 0.00 O ATOM 312 CB MET A 25 4.033 17.195 0.784 1.00 0.00 C ATOM 313 CG MET A 25 2.658 17.507 1.351 1.00 0.00 C ATOM 314 SD MET A 25 2.736 18.236 2.999 1.00 0.00 S ATOM 315 CE MET A 25 1.836 19.763 2.736 1.00 0.00 C ATOM 0 H MET A 25 5.309 16.879 3.116 1.00 0.00 H new ATOM 0 HA MET A 25 4.007 15.079 1.157 1.00 0.00 H new ATOM 0 HB2 MET A 25 4.696 18.039 0.976 1.00 0.00 H new ATOM 0 HB3 MET A 25 3.955 17.091 -0.298 1.00 0.00 H new ATOM 0 HG2 MET A 25 2.139 18.191 0.680 1.00 0.00 H new ATOM 0 HG3 MET A 25 2.069 16.591 1.391 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.798 20.328 3.667 1.00 0.00 H new ATOM 0 HE2 MET A 25 2.340 20.356 1.973 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.822 19.536 2.408 1.00 0.00 H new ATOM 325 N THR A 26 7.086 15.907 1.447 1.00 0.00 N ATOM 326 CA THR A 26 8.433 15.699 0.933 1.00 0.00 C ATOM 327 C THR A 26 8.567 14.330 0.277 1.00 0.00 C ATOM 328 O THR A 26 7.989 13.348 0.742 1.00 0.00 O ATOM 329 CB THR A 26 9.486 15.825 2.051 1.00 0.00 C ATOM 330 OG1 THR A 26 10.798 15.896 1.482 1.00 0.00 O ATOM 331 CG2 THR A 26 9.405 14.643 3.006 1.00 0.00 C ATOM 0 H THR A 26 7.049 16.247 2.408 1.00 0.00 H new ATOM 0 HA THR A 26 8.610 16.474 0.187 1.00 0.00 H new ATOM 0 HB THR A 26 9.283 16.738 2.610 1.00 0.00 H new ATOM 0 HG1 THR A 26 11.461 15.978 2.199 1.00 0.00 H new ATOM 0 HG21 THR A 26 10.158 14.754 3.787 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.414 14.609 3.459 1.00 0.00 H new ATOM 0 HG23 THR A 26 9.585 13.719 2.457 1.00 0.00 H new ATOM 339 N VAL A 27 9.333 14.271 -0.808 1.00 0.00 N ATOM 340 CA VAL A 27 9.544 13.021 -1.528 1.00 0.00 C ATOM 341 C VAL A 27 10.862 13.043 -2.294 1.00 0.00 C ATOM 342 O VAL A 27 11.554 14.060 -2.328 1.00 0.00 O ATOM 343 CB VAL A 27 8.395 12.741 -2.514 1.00 0.00 C ATOM 344 CG1 VAL A 27 7.110 12.427 -1.763 1.00 0.00 C ATOM 345 CG2 VAL A 27 8.198 13.922 -3.453 1.00 0.00 C ATOM 0 H VAL A 27 9.818 15.075 -1.208 1.00 0.00 H new ATOM 0 HA VAL A 27 9.574 12.227 -0.782 1.00 0.00 H new ATOM 0 HB VAL A 27 8.659 11.870 -3.113 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.310 12.232 -2.477 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.260 11.547 -1.137 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.838 13.276 -1.136 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.382 13.706 -4.143 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.957 14.812 -2.872 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.114 14.095 -4.018 1.00 0.00 H new ATOM 355 N ALA A 28 11.203 11.914 -2.907 1.00 0.00 N ATOM 356 CA ALA A 28 12.437 11.805 -3.675 1.00 0.00 C ATOM 357 C ALA A 28 12.531 10.453 -4.373 1.00 0.00 C ATOM 358 O ALA A 28 11.765 9.536 -4.077 1.00 0.00 O ATOM 359 CB ALA A 28 13.642 12.019 -2.771 1.00 0.00 C ATOM 0 H ALA A 28 10.642 11.062 -2.887 1.00 0.00 H new ATOM 0 HA ALA A 28 12.429 12.580 -4.441 1.00 0.00 H new ATOM 0 HB1 ALA A 28 14.557 11.935 -3.358 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.589 13.011 -2.322 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.645 11.265 -1.984 1.00 0.00 H new ATOM 397 N GLN A 32 8.877 7.739 -2.783 1.00 0.00 N ATOM 398 CA GLN A 32 7.707 8.488 -3.227 1.00 0.00 C ATOM 399 C GLN A 32 6.521 8.243 -2.300 1.00 0.00 C ATOM 400 O GLN A 32 6.619 7.483 -1.336 1.00 0.00 O ATOM 401 CB GLN A 32 7.340 8.098 -4.659 1.00 0.00 C ATOM 402 CG GLN A 32 8.513 8.151 -5.624 1.00 0.00 C ATOM 403 CD GLN A 32 8.557 9.441 -6.419 1.00 0.00 C ATOM 404 OE1 GLN A 32 8.875 9.441 -7.609 1.00 0.00 O ATOM 405 NE2 GLN A 32 8.238 10.551 -5.764 1.00 0.00 N ATOM 0 HA GLN A 32 7.953 9.549 -3.199 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.927 7.089 -4.657 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.555 8.763 -5.018 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.443 8.041 -5.066 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.452 7.307 -6.311 1.00 0.00 H new ATOM 0 HE21 GLN A 32 7.980 10.505 -4.778 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.250 11.449 -6.247 1.00 0.00 H new ATOM 414 N LEU A 33 5.401 8.891 -2.598 1.00 0.00 N ATOM 415 CA LEU A 33 4.194 8.745 -1.792 1.00 0.00 C ATOM 416 C LEU A 33 3.239 7.734 -2.419 1.00 0.00 C ATOM 417 O LEU A 33 3.319 7.447 -3.613 1.00 0.00 O ATOM 418 CB LEU A 33 3.494 10.096 -1.636 1.00 0.00 C ATOM 419 CG LEU A 33 3.922 10.939 -0.434 1.00 0.00 C ATOM 420 CD1 LEU A 33 3.488 12.385 -0.615 1.00 0.00 C ATOM 421 CD2 LEU A 33 3.348 10.365 0.852 1.00 0.00 C ATOM 0 H LEU A 33 5.303 9.523 -3.392 1.00 0.00 H new ATOM 0 HA LEU A 33 4.487 8.379 -0.808 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.665 10.678 -2.542 1.00 0.00 H new ATOM 0 HB3 LEU A 33 2.420 9.921 -1.568 1.00 0.00 H new ATOM 0 HG LEU A 33 5.010 10.913 -0.365 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.801 12.970 0.250 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.948 12.793 -1.515 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.403 12.430 -0.710 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.663 10.978 1.696 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.260 10.359 0.794 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.709 9.346 0.989 1.00 0.00 H new ATOM 433 N VAL A 34 2.334 7.199 -1.605 1.00 0.00 N ATOM 434 CA VAL A 34 1.362 6.222 -2.081 1.00 0.00 C ATOM 435 C VAL A 34 -0.019 6.491 -1.493 1.00 0.00 C ATOM 436 O VAL A 34 -0.144 7.095 -0.429 1.00 0.00 O ATOM 437 CB VAL A 34 1.788 4.786 -1.725 1.00 0.00 C ATOM 438 CG1 VAL A 34 0.987 3.775 -2.531 1.00 0.00 C ATOM 439 CG2 VAL A 34 3.280 4.601 -1.955 1.00 0.00 C ATOM 0 H VAL A 34 2.254 7.426 -0.614 1.00 0.00 H new ATOM 0 HA VAL A 34 1.319 6.321 -3.166 1.00 0.00 H new ATOM 0 HB VAL A 34 1.582 4.616 -0.668 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.302 2.766 -2.265 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.074 3.893 -2.311 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.158 3.940 -3.595 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.564 3.580 -1.698 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.513 4.790 -3.003 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.834 5.300 -1.329 1.00 0.00 H new ATOM 449 N GLU A 35 -1.054 6.037 -2.194 1.00 0.00 N ATOM 450 CA GLU A 35 -2.426 6.230 -1.741 1.00 0.00 C ATOM 451 C GLU A 35 -3.184 4.906 -1.725 1.00 0.00 C ATOM 452 O GLU A 35 -3.302 4.232 -2.749 1.00 0.00 O ATOM 453 CB GLU A 35 -3.149 7.233 -2.643 1.00 0.00 C ATOM 454 CG GLU A 35 -4.548 7.582 -2.166 1.00 0.00 C ATOM 455 CD GLU A 35 -5.326 8.392 -3.184 1.00 0.00 C ATOM 456 OE1 GLU A 35 -5.350 7.994 -4.368 1.00 0.00 O ATOM 457 OE2 GLU A 35 -5.913 9.425 -2.797 1.00 0.00 O ATOM 0 H GLU A 35 -0.968 5.534 -3.077 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.394 6.624 -0.725 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -2.557 8.146 -2.704 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.210 6.824 -3.652 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -5.092 6.664 -1.945 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.481 8.144 -1.235 1.00 0.00 H new ATOM 464 N CYS A 36 -3.696 4.538 -0.555 1.00 0.00 N ATOM 465 CA CYS A 36 -4.442 3.295 -0.403 1.00 0.00 C ATOM 466 C CYS A 36 -5.782 3.372 -1.128 1.00 0.00 C ATOM 467 O CYS A 36 -6.251 4.457 -1.471 1.00 0.00 O ATOM 468 CB CYS A 36 -4.669 2.990 1.079 1.00 0.00 C ATOM 469 SG CYS A 36 -5.871 1.657 1.389 1.00 0.00 S ATOM 0 H CYS A 36 -3.608 5.084 0.302 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.854 2.492 -0.847 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.716 2.718 1.533 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.012 3.897 1.577 1.00 0.00 H new ATOM 0 HG CYS A 36 -5.410 0.862 2.308 1.00 0.00 H new ATOM 474 N GLN A 37 -6.392 2.214 -1.358 1.00 0.00 N ATOM 475 CA GLN A 37 -7.678 2.151 -2.043 1.00 0.00 C ATOM 476 C GLN A 37 -8.821 2.011 -1.043 1.00 0.00 C ATOM 477 O GLN A 37 -9.877 2.623 -1.205 1.00 0.00 O ATOM 478 CB GLN A 37 -7.699 0.979 -3.027 1.00 0.00 C ATOM 479 CG GLN A 37 -6.663 1.096 -4.133 1.00 0.00 C ATOM 480 CD GLN A 37 -6.870 2.323 -4.999 1.00 0.00 C ATOM 481 OE1 GLN A 37 -7.777 2.366 -5.830 1.00 0.00 O ATOM 482 NE2 GLN A 37 -6.026 3.331 -4.808 1.00 0.00 N ATOM 0 H GLN A 37 -6.017 1.307 -1.080 1.00 0.00 H new ATOM 0 HA GLN A 37 -7.814 3.082 -2.594 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.530 0.052 -2.479 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.690 0.909 -3.475 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -5.667 1.132 -3.691 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -6.702 0.204 -4.758 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.288 3.253 -4.108 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.116 4.183 -5.361 1.00 0.00 H new ATOM 491 N GLU A 38 -8.603 1.202 -0.011 1.00 0.00 N ATOM 492 CA GLU A 38 -9.617 0.982 1.014 1.00 0.00 C ATOM 493 C GLU A 38 -9.736 2.196 1.930 1.00 0.00 C ATOM 494 O GLU A 38 -10.724 2.929 1.884 1.00 0.00 O ATOM 495 CB GLU A 38 -9.279 -0.262 1.838 1.00 0.00 C ATOM 496 CG GLU A 38 -10.499 -0.959 2.416 1.00 0.00 C ATOM 497 CD GLU A 38 -11.370 -0.027 3.234 1.00 0.00 C ATOM 498 OE1 GLU A 38 -12.193 0.697 2.635 1.00 0.00 O ATOM 499 OE2 GLU A 38 -11.229 -0.021 4.475 1.00 0.00 O ATOM 0 H GLU A 38 -7.734 0.689 0.137 1.00 0.00 H new ATOM 0 HA GLU A 38 -10.574 0.829 0.516 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.732 -0.966 1.210 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.613 0.022 2.653 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -11.090 -1.383 1.604 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -10.175 -1.791 3.042 1.00 0.00 H new ATOM 506 N CYS A 39 -8.722 2.402 2.764 1.00 0.00 N ATOM 507 CA CYS A 39 -8.711 3.526 3.693 1.00 0.00 C ATOM 508 C CYS A 39 -8.535 4.846 2.949 1.00 0.00 C ATOM 509 O CYS A 39 -8.939 5.903 3.433 1.00 0.00 O ATOM 510 CB CYS A 39 -7.591 3.354 4.721 1.00 0.00 C ATOM 511 SG CYS A 39 -7.242 1.620 5.157 1.00 0.00 S ATOM 0 H CYS A 39 -7.897 1.805 2.815 1.00 0.00 H new ATOM 0 HA CYS A 39 -9.670 3.546 4.210 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.681 3.810 4.331 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.857 3.899 5.627 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.956 1.441 5.229 1.00 0.00 H new ATOM 516 N HIS A 40 -7.929 4.777 1.767 1.00 0.00 N ATOM 517 CA HIS A 40 -7.700 5.966 0.955 1.00 0.00 C ATOM 518 C HIS A 40 -6.764 6.938 1.666 1.00 0.00 C ATOM 519 O HIS A 40 -6.907 8.154 1.544 1.00 0.00 O ATOM 520 CB HIS A 40 -9.027 6.657 0.639 1.00 0.00 C ATOM 521 CG HIS A 40 -9.746 6.065 -0.534 1.00 0.00 C ATOM 522 ND1 HIS A 40 -9.653 6.577 -1.811 1.00 0.00 N ATOM 523 CD2 HIS A 40 -10.572 4.996 -0.619 1.00 0.00 C ATOM 524 CE1 HIS A 40 -10.393 5.850 -2.630 1.00 0.00 C ATOM 525 NE2 HIS A 40 -10.960 4.884 -1.931 1.00 0.00 N ATOM 0 H HIS A 40 -7.588 3.910 1.351 1.00 0.00 H new ATOM 0 HA HIS A 40 -7.230 5.653 0.022 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -9.673 6.603 1.515 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -8.840 7.713 0.445 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -10.870 4.351 0.194 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -10.513 6.018 -3.690 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -11.585 4.170 -2.305 1.00 0.00 H new ATOM 534 N ASN A 41 -5.806 6.393 2.409 1.00 0.00 N ATOM 535 CA ASN A 41 -4.847 7.212 3.141 1.00 0.00 C ATOM 536 C ASN A 41 -3.502 7.250 2.421 1.00 0.00 C ATOM 537 O ASN A 41 -3.155 6.327 1.682 1.00 0.00 O ATOM 538 CB ASN A 41 -4.663 6.673 4.561 1.00 0.00 C ATOM 539 CG ASN A 41 -5.898 6.869 5.419 1.00 0.00 C ATOM 540 OD1 ASN A 41 -6.968 6.339 5.117 1.00 0.00 O ATOM 541 ND2 ASN A 41 -5.756 7.634 6.495 1.00 0.00 N ATOM 0 H ASN A 41 -5.673 5.388 2.520 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.240 8.227 3.193 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.421 5.611 4.515 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.815 7.173 5.029 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.552 7.802 7.110 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.851 8.053 6.707 1.00 0.00 H new ATOM 548 N LEU A 42 -2.749 8.321 2.642 1.00 0.00 N ATOM 549 CA LEU A 42 -1.441 8.480 2.016 1.00 0.00 C ATOM 550 C LEU A 42 -0.343 7.881 2.889 1.00 0.00 C ATOM 551 O LEU A 42 -0.256 8.173 4.082 1.00 0.00 O ATOM 552 CB LEU A 42 -1.153 9.960 1.758 1.00 0.00 C ATOM 553 CG LEU A 42 -1.977 10.621 0.652 1.00 0.00 C ATOM 554 CD1 LEU A 42 -1.603 12.088 0.512 1.00 0.00 C ATOM 555 CD2 LEU A 42 -1.782 9.890 -0.668 1.00 0.00 C ATOM 0 H LEU A 42 -3.022 9.093 3.250 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.454 7.948 1.065 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.319 10.509 2.685 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.097 10.066 1.510 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.031 10.561 0.925 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.199 12.542 -0.280 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.796 12.604 1.453 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.545 12.172 0.262 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -2.376 10.374 -1.443 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.729 9.918 -0.947 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -2.102 8.853 -0.561 1.00 0.00 H new ATOM 567 N TYR A 43 0.494 7.044 2.286 1.00 0.00 N ATOM 568 CA TYR A 43 1.587 6.403 3.009 1.00 0.00 C ATOM 569 C TYR A 43 2.889 6.497 2.220 1.00 0.00 C ATOM 570 O TYR A 43 3.006 5.949 1.124 1.00 0.00 O ATOM 571 CB TYR A 43 1.251 4.937 3.288 1.00 0.00 C ATOM 572 CG TYR A 43 0.397 4.736 4.519 1.00 0.00 C ATOM 573 CD1 TYR A 43 0.969 4.671 5.784 1.00 0.00 C ATOM 574 CD2 TYR A 43 -0.983 4.611 4.418 1.00 0.00 C ATOM 575 CE1 TYR A 43 0.193 4.486 6.911 1.00 0.00 C ATOM 576 CE2 TYR A 43 -1.768 4.427 5.540 1.00 0.00 C ATOM 577 CZ TYR A 43 -1.175 4.366 6.784 1.00 0.00 C ATOM 578 OH TYR A 43 -1.954 4.182 7.904 1.00 0.00 O ATOM 0 H TYR A 43 0.437 6.793 1.299 1.00 0.00 H new ATOM 0 HA TYR A 43 1.719 6.925 3.957 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.732 4.521 2.424 1.00 0.00 H new ATOM 0 HB3 TYR A 43 2.178 4.376 3.404 1.00 0.00 H new ATOM 0 HD1 TYR A 43 2.040 4.767 5.887 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.450 4.658 3.445 1.00 0.00 H new ATOM 0 HE1 TYR A 43 0.655 4.436 7.886 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.839 4.332 5.444 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.896 4.117 7.640 1.00 0.00 H new ATOM 588 N HIS A 44 3.868 7.196 2.788 1.00 0.00 N ATOM 589 CA HIS A 44 5.164 7.361 2.140 1.00 0.00 C ATOM 590 C HIS A 44 5.843 6.011 1.930 1.00 0.00 C ATOM 591 O HIS A 44 6.008 5.237 2.872 1.00 0.00 O ATOM 592 CB HIS A 44 6.063 8.273 2.975 1.00 0.00 C ATOM 593 CG HIS A 44 6.043 9.704 2.531 1.00 0.00 C ATOM 594 ND1 HIS A 44 5.592 10.733 3.330 1.00 0.00 N ATOM 595 CD2 HIS A 44 6.424 10.274 1.365 1.00 0.00 C ATOM 596 CE1 HIS A 44 5.694 11.875 2.673 1.00 0.00 C ATOM 597 NE2 HIS A 44 6.197 11.624 1.478 1.00 0.00 N ATOM 0 H HIS A 44 3.788 7.656 3.695 1.00 0.00 H new ATOM 0 HA HIS A 44 4.999 7.820 1.165 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.751 8.220 4.018 1.00 0.00 H new ATOM 0 HB3 HIS A 44 7.087 7.901 2.929 1.00 0.00 H new ATOM 0 HD2 HIS A 44 6.831 9.763 0.505 1.00 0.00 H new ATOM 0 HE1 HIS A 44 5.414 12.848 3.049 1.00 0.00 H new ATOM 0 HE2 HIS A 44 6.386 12.320 0.756 1.00 0.00 H new ATOM 605 N GLN A 45 6.234 5.737 0.690 1.00 0.00 N ATOM 606 CA GLN A 45 6.893 4.479 0.358 1.00 0.00 C ATOM 607 C GLN A 45 7.774 4.006 1.509 1.00 0.00 C ATOM 608 O GLN A 45 7.920 2.805 1.739 1.00 0.00 O ATOM 609 CB GLN A 45 7.733 4.639 -0.911 1.00 0.00 C ATOM 610 CG GLN A 45 6.919 4.572 -2.193 1.00 0.00 C ATOM 611 CD GLN A 45 7.785 4.406 -3.426 1.00 0.00 C ATOM 612 OE1 GLN A 45 8.891 3.871 -3.354 1.00 0.00 O ATOM 613 NE2 GLN A 45 7.284 4.866 -4.567 1.00 0.00 N ATOM 0 H GLN A 45 6.106 6.368 -0.101 1.00 0.00 H new ATOM 0 HA GLN A 45 6.122 3.729 0.183 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.256 5.595 -0.872 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.495 3.860 -0.933 1.00 0.00 H new ATOM 0 HG2 GLN A 45 6.218 3.739 -2.131 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.326 5.481 -2.290 1.00 0.00 H new ATOM 0 HE21 GLN A 45 6.362 5.303 -4.580 1.00 0.00 H new ATOM 0 HE22 GLN A 45 7.821 4.783 -5.430 1.00 0.00 H new ATOM 622 N ASP A 46 8.359 4.957 2.229 1.00 0.00 N ATOM 623 CA ASP A 46 9.226 4.637 3.357 1.00 0.00 C ATOM 624 C ASP A 46 8.419 4.527 4.648 1.00 0.00 C ATOM 625 O ASP A 46 8.323 3.453 5.242 1.00 0.00 O ATOM 626 CB ASP A 46 10.313 5.702 3.511 1.00 0.00 C ATOM 627 CG ASP A 46 11.210 5.445 4.705 1.00 0.00 C ATOM 628 OD1 ASP A 46 11.417 4.263 5.050 1.00 0.00 O ATOM 629 OD2 ASP A 46 11.707 6.427 5.295 1.00 0.00 O ATOM 0 H ASP A 46 8.249 5.955 2.052 1.00 0.00 H new ATOM 0 HA ASP A 46 9.697 3.674 3.160 1.00 0.00 H new ATOM 0 HB2 ASP A 46 10.919 5.732 2.605 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.846 6.681 3.615 1.00 0.00 H new ATOM 634 N CYS A 47 7.842 5.644 5.076 1.00 0.00 N ATOM 635 CA CYS A 47 7.045 5.674 6.296 1.00 0.00 C ATOM 636 C CYS A 47 6.275 4.369 6.476 1.00 0.00 C ATOM 637 O CYS A 47 6.133 3.867 7.591 1.00 0.00 O ATOM 638 CB CYS A 47 6.071 6.854 6.265 1.00 0.00 C ATOM 639 SG CYS A 47 6.875 8.485 6.382 1.00 0.00 S ATOM 0 H CYS A 47 7.911 6.541 4.596 1.00 0.00 H new ATOM 0 HA CYS A 47 7.724 5.794 7.140 1.00 0.00 H new ATOM 0 HB2 CYS A 47 5.494 6.811 5.341 1.00 0.00 H new ATOM 0 HB3 CYS A 47 5.364 6.749 7.088 1.00 0.00 H new ATOM 0 HG CYS A 47 5.971 9.418 6.345 1.00 0.00 H new ATOM 644 N HIS A 48 5.780 3.824 5.369 1.00 0.00 N ATOM 645 CA HIS A 48 5.024 2.577 5.403 1.00 0.00 C ATOM 646 C HIS A 48 5.901 1.424 5.883 1.00 0.00 C ATOM 647 O HIS A 48 7.124 1.460 5.745 1.00 0.00 O ATOM 648 CB HIS A 48 4.459 2.260 4.018 1.00 0.00 C ATOM 649 CG HIS A 48 3.171 1.498 4.057 1.00 0.00 C ATOM 650 ND1 HIS A 48 2.948 0.358 3.314 1.00 0.00 N ATOM 651 CD2 HIS A 48 2.033 1.716 4.758 1.00 0.00 C ATOM 652 CE1 HIS A 48 1.729 -0.091 3.554 1.00 0.00 C ATOM 653 NE2 HIS A 48 1.153 0.715 4.428 1.00 0.00 N ATOM 0 H HIS A 48 5.889 4.226 4.438 1.00 0.00 H new ATOM 0 HA HIS A 48 4.199 2.700 6.104 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.304 3.193 3.476 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.195 1.684 3.457 1.00 0.00 H new ATOM 0 HD1 HIS A 48 3.620 -0.072 2.678 1.00 0.00 H new ATOM 0 HD2 HIS A 48 1.851 2.527 5.448 1.00 0.00 H new ATOM 0 HE1 HIS A 48 1.280 -0.968 3.111 1.00 0.00 H new ATOM 662 N LYS A 49 5.268 0.402 6.450 1.00 0.00 N ATOM 663 CA LYS A 49 5.989 -0.762 6.950 1.00 0.00 C ATOM 664 C LYS A 49 6.758 -1.450 5.827 1.00 0.00 C ATOM 665 O LYS A 49 7.988 -1.434 5.784 1.00 0.00 O ATOM 666 CB LYS A 49 5.016 -1.751 7.597 1.00 0.00 C ATOM 667 CG LYS A 49 4.919 -1.609 9.106 1.00 0.00 C ATOM 668 CD LYS A 49 6.201 -2.051 9.792 1.00 0.00 C ATOM 669 CE LYS A 49 6.165 -3.531 10.141 1.00 0.00 C ATOM 670 NZ LYS A 49 5.310 -3.800 11.330 1.00 0.00 N ATOM 0 H LYS A 49 4.257 0.357 6.575 1.00 0.00 H new ATOM 0 HA LYS A 49 6.703 -0.421 7.699 1.00 0.00 H new ATOM 0 HB2 LYS A 49 4.026 -1.611 7.163 1.00 0.00 H new ATOM 0 HB3 LYS A 49 5.329 -2.767 7.355 1.00 0.00 H new ATOM 0 HG2 LYS A 49 4.708 -0.571 9.362 1.00 0.00 H new ATOM 0 HG3 LYS A 49 4.084 -2.204 9.475 1.00 0.00 H new ATOM 0 HD2 LYS A 49 7.051 -1.850 9.140 1.00 0.00 H new ATOM 0 HD3 LYS A 49 6.350 -1.466 10.699 1.00 0.00 H new ATOM 0 HE2 LYS A 49 5.789 -4.096 9.288 1.00 0.00 H new ATOM 0 HE3 LYS A 49 7.178 -3.883 10.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 5.418 -4.794 11.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 5.599 -3.180 12.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 4.315 -3.615 11.091 1.00 0.00 H new ATOM 684 N PRO A 50 6.019 -2.069 4.895 1.00 0.00 N ATOM 685 CA PRO A 50 6.611 -2.773 3.754 1.00 0.00 C ATOM 686 C PRO A 50 7.250 -1.818 2.752 1.00 0.00 C ATOM 687 O PRO A 50 6.558 -1.049 2.085 1.00 0.00 O ATOM 688 CB PRO A 50 5.415 -3.490 3.120 1.00 0.00 C ATOM 689 CG PRO A 50 4.232 -2.678 3.520 1.00 0.00 C ATOM 690 CD PRO A 50 4.547 -2.129 4.884 1.00 0.00 C ATOM 0 HA PRO A 50 7.414 -3.443 4.061 1.00 0.00 H new ATOM 0 HB2 PRO A 50 5.513 -3.540 2.036 1.00 0.00 H new ATOM 0 HB3 PRO A 50 5.332 -4.515 3.480 1.00 0.00 H new ATOM 0 HG2 PRO A 50 4.053 -1.873 2.807 1.00 0.00 H new ATOM 0 HG3 PRO A 50 3.330 -3.289 3.544 1.00 0.00 H new ATOM 0 HD2 PRO A 50 4.103 -1.145 5.033 1.00 0.00 H new ATOM 0 HD3 PRO A 50 4.165 -2.774 5.675 1.00 0.00 H new ATOM 698 N GLN A 51 8.575 -1.872 2.652 1.00 0.00 N ATOM 699 CA GLN A 51 9.307 -1.011 1.731 1.00 0.00 C ATOM 700 C GLN A 51 8.666 -1.024 0.347 1.00 0.00 C ATOM 701 O GLN A 51 8.822 -1.980 -0.412 1.00 0.00 O ATOM 702 CB GLN A 51 10.767 -1.456 1.634 1.00 0.00 C ATOM 703 CG GLN A 51 11.670 -0.811 2.673 1.00 0.00 C ATOM 704 CD GLN A 51 12.872 -1.669 3.014 1.00 0.00 C ATOM 705 OE1 GLN A 51 13.033 -2.771 2.488 1.00 0.00 O ATOM 706 NE2 GLN A 51 13.726 -1.168 3.899 1.00 0.00 N ATOM 0 H GLN A 51 9.163 -2.503 3.197 1.00 0.00 H new ATOM 0 HA GLN A 51 9.270 0.007 2.119 1.00 0.00 H new ATOM 0 HB2 GLN A 51 10.816 -2.539 1.744 1.00 0.00 H new ATOM 0 HB3 GLN A 51 11.145 -1.220 0.639 1.00 0.00 H new ATOM 0 HG2 GLN A 51 12.012 0.155 2.302 1.00 0.00 H new ATOM 0 HG3 GLN A 51 11.096 -0.620 3.580 1.00 0.00 H new ATOM 0 HE21 GLN A 51 13.554 -0.251 4.311 1.00 0.00 H new ATOM 0 HE22 GLN A 51 14.554 -1.701 4.167 1.00 0.00 H new ATOM 715 N VAL A 52 7.943 0.045 0.025 1.00 0.00 N ATOM 716 CA VAL A 52 7.278 0.156 -1.268 1.00 0.00 C ATOM 717 C VAL A 52 8.272 0.518 -2.367 1.00 0.00 C ATOM 718 O VAL A 52 9.334 1.080 -2.099 1.00 0.00 O ATOM 719 CB VAL A 52 6.159 1.214 -1.234 1.00 0.00 C ATOM 720 CG1 VAL A 52 5.538 1.378 -2.613 1.00 0.00 C ATOM 721 CG2 VAL A 52 5.104 0.839 -0.205 1.00 0.00 C ATOM 0 H VAL A 52 7.803 0.846 0.641 1.00 0.00 H new ATOM 0 HA VAL A 52 6.840 -0.818 -1.484 1.00 0.00 H new ATOM 0 HB VAL A 52 6.594 2.170 -0.942 1.00 0.00 H new ATOM 0 HG11 VAL A 52 4.749 2.129 -2.570 1.00 0.00 H new ATOM 0 HG12 VAL A 52 6.303 1.695 -3.321 1.00 0.00 H new ATOM 0 HG13 VAL A 52 5.116 0.427 -2.937 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.321 1.597 -0.194 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.670 -0.127 -0.464 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.564 0.778 0.781 1.00 0.00 H new ATOM 731 N THR A 53 7.919 0.193 -3.606 1.00 0.00 N ATOM 732 CA THR A 53 8.779 0.483 -4.747 1.00 0.00 C ATOM 733 C THR A 53 8.209 1.617 -5.591 1.00 0.00 C ATOM 734 O THR A 53 7.184 2.206 -5.246 1.00 0.00 O ATOM 735 CB THR A 53 8.968 -0.760 -5.637 1.00 0.00 C ATOM 736 OG1 THR A 53 7.694 -1.312 -5.986 1.00 0.00 O ATOM 737 CG2 THR A 53 9.805 -1.812 -4.926 1.00 0.00 C ATOM 0 H THR A 53 7.043 -0.271 -3.846 1.00 0.00 H new ATOM 0 HA THR A 53 9.747 0.784 -4.346 1.00 0.00 H new ATOM 0 HB THR A 53 9.491 -0.454 -6.543 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.572 -2.169 -5.526 1.00 0.00 H new ATOM 0 HG21 THR A 53 9.925 -2.680 -5.574 1.00 0.00 H new ATOM 0 HG22 THR A 53 10.785 -1.398 -4.689 1.00 0.00 H new ATOM 0 HG23 THR A 53 9.306 -2.113 -4.005 1.00 0.00 H new ATOM 745 N ASP A 54 8.878 1.918 -6.698 1.00 0.00 N ATOM 746 CA ASP A 54 8.437 2.981 -7.593 1.00 0.00 C ATOM 747 C ASP A 54 7.534 2.427 -8.692 1.00 0.00 C ATOM 748 O ASP A 54 6.653 3.124 -9.196 1.00 0.00 O ATOM 749 CB ASP A 54 9.643 3.687 -8.215 1.00 0.00 C ATOM 750 CG ASP A 54 9.330 5.112 -8.629 1.00 0.00 C ATOM 751 OD1 ASP A 54 8.592 5.796 -7.890 1.00 0.00 O ATOM 752 OD2 ASP A 54 9.824 5.542 -9.692 1.00 0.00 O ATOM 0 H ASP A 54 9.728 1.441 -6.997 1.00 0.00 H new ATOM 0 HA ASP A 54 7.866 3.702 -7.007 1.00 0.00 H new ATOM 0 HB2 ASP A 54 10.466 3.692 -7.500 1.00 0.00 H new ATOM 0 HB3 ASP A 54 9.980 3.125 -9.086 1.00 0.00 H new ATOM 757 N LYS A 55 7.761 1.170 -9.058 1.00 0.00 N ATOM 758 CA LYS A 55 6.969 0.521 -10.097 1.00 0.00 C ATOM 759 C LYS A 55 5.549 0.251 -9.609 1.00 0.00 C ATOM 760 O LYS A 55 4.589 0.373 -10.369 1.00 0.00 O ATOM 761 CB LYS A 55 7.630 -0.790 -10.526 1.00 0.00 C ATOM 762 CG LYS A 55 8.565 -0.639 -11.713 1.00 0.00 C ATOM 763 CD LYS A 55 8.614 -1.907 -12.549 1.00 0.00 C ATOM 764 CE LYS A 55 9.707 -1.838 -13.604 1.00 0.00 C ATOM 765 NZ LYS A 55 9.952 -3.163 -14.238 1.00 0.00 N ATOM 0 H LYS A 55 8.487 0.580 -8.651 1.00 0.00 H new ATOM 0 HA LYS A 55 6.919 1.193 -10.954 1.00 0.00 H new ATOM 0 HB2 LYS A 55 8.189 -1.198 -9.684 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.854 -1.514 -10.775 1.00 0.00 H new ATOM 0 HG2 LYS A 55 8.235 0.194 -12.333 1.00 0.00 H new ATOM 0 HG3 LYS A 55 9.567 -0.396 -11.359 1.00 0.00 H new ATOM 0 HD2 LYS A 55 8.787 -2.765 -11.900 1.00 0.00 H new ATOM 0 HD3 LYS A 55 7.650 -2.063 -13.033 1.00 0.00 H new ATOM 0 HE2 LYS A 55 9.427 -1.115 -14.370 1.00 0.00 H new ATOM 0 HE3 LYS A 55 10.629 -1.478 -13.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 10.704 -3.073 -14.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 10.244 -3.847 -13.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 9.079 -3.496 -14.695 1.00 0.00 H new ATOM 779 N GLU A 56 5.424 -0.114 -8.337 1.00 0.00 N ATOM 780 CA GLU A 56 4.121 -0.401 -7.749 1.00 0.00 C ATOM 781 C GLU A 56 3.237 0.844 -7.753 1.00 0.00 C ATOM 782 O GLU A 56 2.165 0.856 -8.358 1.00 0.00 O ATOM 783 CB GLU A 56 4.284 -0.920 -6.319 1.00 0.00 C ATOM 784 CG GLU A 56 4.710 -2.376 -6.246 1.00 0.00 C ATOM 785 CD GLU A 56 3.839 -3.282 -7.095 1.00 0.00 C ATOM 786 OE1 GLU A 56 4.069 -3.349 -8.320 1.00 0.00 O ATOM 787 OE2 GLU A 56 2.928 -3.925 -6.532 1.00 0.00 O ATOM 0 H GLU A 56 6.209 -0.218 -7.694 1.00 0.00 H new ATOM 0 HA GLU A 56 3.640 -1.170 -8.353 1.00 0.00 H new ATOM 0 HB2 GLU A 56 5.022 -0.308 -5.801 1.00 0.00 H new ATOM 0 HB3 GLU A 56 3.340 -0.799 -5.788 1.00 0.00 H new ATOM 0 HG2 GLU A 56 5.746 -2.464 -6.572 1.00 0.00 H new ATOM 0 HG3 GLU A 56 4.673 -2.710 -5.209 1.00 0.00 H new ATOM 794 N VAL A 57 3.696 1.889 -7.072 1.00 0.00 N ATOM 795 CA VAL A 57 2.949 3.139 -6.995 1.00 0.00 C ATOM 796 C VAL A 57 2.626 3.672 -8.387 1.00 0.00 C ATOM 797 O VAL A 57 1.583 4.289 -8.600 1.00 0.00 O ATOM 798 CB VAL A 57 3.729 4.213 -6.215 1.00 0.00 C ATOM 799 CG1 VAL A 57 4.081 3.711 -4.823 1.00 0.00 C ATOM 800 CG2 VAL A 57 4.982 4.619 -6.976 1.00 0.00 C ATOM 0 H VAL A 57 4.581 1.895 -6.566 1.00 0.00 H new ATOM 0 HA VAL A 57 2.021 2.921 -6.467 1.00 0.00 H new ATOM 0 HB VAL A 57 3.095 5.093 -6.109 1.00 0.00 H new ATOM 0 HG11 VAL A 57 4.632 4.483 -4.286 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.166 3.474 -4.280 1.00 0.00 H new ATOM 0 HG13 VAL A 57 4.697 2.816 -4.904 1.00 0.00 H new ATOM 0 HG21 VAL A 57 5.521 5.379 -6.410 1.00 0.00 H new ATOM 0 HG22 VAL A 57 5.622 3.748 -7.115 1.00 0.00 H new ATOM 0 HG23 VAL A 57 4.702 5.022 -7.949 1.00 0.00 H new ATOM 810 N ASN A 58 3.529 3.429 -9.332 1.00 0.00 N ATOM 811 CA ASN A 58 3.340 3.885 -10.704 1.00 0.00 C ATOM 812 C ASN A 58 2.197 3.130 -11.376 1.00 0.00 C ATOM 813 O ASN A 58 1.411 3.711 -12.124 1.00 0.00 O ATOM 814 CB ASN A 58 4.630 3.699 -11.507 1.00 0.00 C ATOM 815 CG ASN A 58 5.552 4.899 -11.405 1.00 0.00 C ATOM 816 OD1 ASN A 58 5.130 6.038 -11.603 1.00 0.00 O ATOM 817 ND2 ASN A 58 6.818 4.647 -11.094 1.00 0.00 N ATOM 0 H ASN A 58 4.398 2.919 -9.173 1.00 0.00 H new ATOM 0 HA ASN A 58 3.085 4.945 -10.677 1.00 0.00 H new ATOM 0 HB2 ASN A 58 5.152 2.811 -11.150 1.00 0.00 H new ATOM 0 HB3 ASN A 58 4.381 3.523 -12.554 1.00 0.00 H new ATOM 0 HD21 ASN A 58 7.485 5.414 -11.011 1.00 0.00 H new ATOM 0 HD22 ASN A 58 7.123 3.686 -10.938 1.00 0.00 H new ATOM 824 N ASP A 59 2.112 1.832 -11.103 1.00 0.00 N ATOM 825 CA ASP A 59 1.064 0.998 -11.679 1.00 0.00 C ATOM 826 C ASP A 59 -0.310 1.623 -11.462 1.00 0.00 C ATOM 827 O ASP A 59 -0.844 1.640 -10.353 1.00 0.00 O ATOM 828 CB ASP A 59 1.103 -0.403 -11.066 1.00 0.00 C ATOM 829 CG ASP A 59 1.989 -1.353 -11.848 1.00 0.00 C ATOM 830 OD1 ASP A 59 1.847 -1.413 -13.087 1.00 0.00 O ATOM 831 OD2 ASP A 59 2.825 -2.036 -11.220 1.00 0.00 O ATOM 0 H ASP A 59 2.756 1.336 -10.487 1.00 0.00 H new ATOM 0 HA ASP A 59 1.243 0.923 -12.752 1.00 0.00 H new ATOM 0 HB2 ASP A 59 1.463 -0.337 -10.039 1.00 0.00 H new ATOM 0 HB3 ASP A 59 0.091 -0.806 -11.024 1.00 0.00 H new ATOM 836 N PRO A 60 -0.898 2.152 -12.546 1.00 0.00 N ATOM 837 CA PRO A 60 -2.218 2.789 -12.499 1.00 0.00 C ATOM 838 C PRO A 60 -3.339 1.783 -12.260 1.00 0.00 C ATOM 839 O PRO A 60 -4.368 2.115 -11.672 1.00 0.00 O ATOM 840 CB PRO A 60 -2.355 3.423 -13.886 1.00 0.00 C ATOM 841 CG PRO A 60 -1.470 2.608 -14.764 1.00 0.00 C ATOM 842 CD PRO A 60 -0.321 2.167 -13.900 1.00 0.00 C ATOM 0 HA PRO A 60 -2.297 3.503 -11.679 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -3.388 3.398 -14.232 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -2.048 4.469 -13.875 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -2.006 1.749 -15.169 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -1.117 3.193 -15.613 1.00 0.00 H new ATOM 0 HD2 PRO A 60 0.046 1.183 -14.191 1.00 0.00 H new ATOM 0 HD3 PRO A 60 0.522 2.855 -13.970 1.00 0.00 H new ATOM 850 N ARG A 61 -3.133 0.554 -12.720 1.00 0.00 N ATOM 851 CA ARG A 61 -4.127 -0.500 -12.557 1.00 0.00 C ATOM 852 C ARG A 61 -3.757 -1.421 -11.398 1.00 0.00 C ATOM 853 O ARG A 61 -4.137 -2.593 -11.377 1.00 0.00 O ATOM 854 CB ARG A 61 -4.257 -1.312 -13.847 1.00 0.00 C ATOM 855 CG ARG A 61 -2.933 -1.850 -14.364 1.00 0.00 C ATOM 856 CD ARG A 61 -2.636 -3.232 -13.804 1.00 0.00 C ATOM 857 NE ARG A 61 -1.410 -3.797 -14.361 1.00 0.00 N ATOM 858 CZ ARG A 61 -1.171 -5.101 -14.441 1.00 0.00 C ATOM 859 NH1 ARG A 61 -2.071 -5.971 -14.002 1.00 0.00 N ATOM 860 NH2 ARG A 61 -0.031 -5.537 -14.961 1.00 0.00 N ATOM 0 H ARG A 61 -2.286 0.263 -13.209 1.00 0.00 H new ATOM 0 HA ARG A 61 -5.085 -0.030 -12.334 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -4.936 -2.147 -13.674 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -4.710 -0.686 -14.616 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -2.958 -1.895 -15.453 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -2.130 -1.166 -14.091 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -2.547 -3.172 -12.719 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -3.472 -3.897 -14.019 1.00 0.00 H new ATOM 0 HE ARG A 61 -0.698 -3.155 -14.708 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -2.949 -5.639 -13.602 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -1.885 -6.972 -14.064 1.00 0.00 H new ATOM 0 HH21 ARG A 61 0.663 -4.871 -15.300 1.00 0.00 H new ATOM 0 HH22 ARG A 61 0.152 -6.539 -15.022 1.00 0.00 H new ATOM 874 N LEU A 62 -3.015 -0.885 -10.436 1.00 0.00 N ATOM 875 CA LEU A 62 -2.593 -1.658 -9.274 1.00 0.00 C ATOM 876 C LEU A 62 -3.306 -1.180 -8.013 1.00 0.00 C ATOM 877 O LEU A 62 -3.406 0.022 -7.762 1.00 0.00 O ATOM 878 CB LEU A 62 -1.078 -1.552 -9.088 1.00 0.00 C ATOM 879 CG LEU A 62 -0.543 -1.930 -7.706 1.00 0.00 C ATOM 880 CD1 LEU A 62 -0.835 -3.391 -7.402 1.00 0.00 C ATOM 881 CD2 LEU A 62 0.950 -1.654 -7.619 1.00 0.00 C ATOM 0 H LEU A 62 -2.693 0.083 -10.438 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.860 -2.701 -9.447 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.596 -2.189 -9.829 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.776 -0.527 -9.304 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.050 -1.317 -6.961 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.447 -3.642 -6.415 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.912 -3.559 -7.422 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.356 -4.021 -8.151 1.00 0.00 H new ATOM 0 HD21 LEU A 62 1.314 -1.929 -6.629 1.00 0.00 H new ATOM 0 HD22 LEU A 62 1.473 -2.241 -8.374 1.00 0.00 H new ATOM 0 HD23 LEU A 62 1.135 -0.594 -7.792 1.00 0.00 H new ATOM 893 N VAL A 63 -3.798 -2.127 -7.222 1.00 0.00 N ATOM 894 CA VAL A 63 -4.499 -1.803 -5.985 1.00 0.00 C ATOM 895 C VAL A 63 -3.562 -1.883 -4.785 1.00 0.00 C ATOM 896 O VAL A 63 -3.252 -2.970 -4.298 1.00 0.00 O ATOM 897 CB VAL A 63 -5.694 -2.746 -5.753 1.00 0.00 C ATOM 898 CG1 VAL A 63 -6.330 -2.479 -4.397 1.00 0.00 C ATOM 899 CG2 VAL A 63 -6.716 -2.595 -6.869 1.00 0.00 C ATOM 0 H VAL A 63 -3.724 -3.126 -7.415 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.866 -0.782 -6.088 1.00 0.00 H new ATOM 0 HB VAL A 63 -5.330 -3.774 -5.761 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -7.173 -3.155 -4.251 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -5.593 -2.643 -3.611 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -6.681 -1.448 -4.356 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -7.554 -3.269 -6.689 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -7.077 -1.567 -6.895 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -6.251 -2.841 -7.824 1.00 0.00 H new ATOM 909 N TRP A 64 -3.115 -0.725 -4.313 1.00 0.00 N ATOM 910 CA TRP A 64 -2.213 -0.664 -3.168 1.00 0.00 C ATOM 911 C TRP A 64 -2.994 -0.542 -1.865 1.00 0.00 C ATOM 912 O TRP A 64 -3.908 0.276 -1.752 1.00 0.00 O ATOM 913 CB TRP A 64 -1.252 0.517 -3.313 1.00 0.00 C ATOM 914 CG TRP A 64 -0.116 0.482 -2.336 1.00 0.00 C ATOM 915 CD1 TRP A 64 1.060 -0.199 -2.471 1.00 0.00 C ATOM 916 CD2 TRP A 64 -0.049 1.155 -1.074 1.00 0.00 C ATOM 917 NE1 TRP A 64 1.854 0.009 -1.368 1.00 0.00 N ATOM 918 CE2 TRP A 64 1.196 0.837 -0.497 1.00 0.00 C ATOM 919 CE3 TRP A 64 -0.920 1.996 -0.376 1.00 0.00 C ATOM 920 CZ2 TRP A 64 1.589 1.331 0.743 1.00 0.00 C ATOM 921 CZ3 TRP A 64 -0.528 2.485 0.856 1.00 0.00 C ATOM 922 CH2 TRP A 64 0.717 2.153 1.405 1.00 0.00 C ATOM 0 H TRP A 64 -3.362 0.184 -4.705 1.00 0.00 H new ATOM 0 HA TRP A 64 -1.639 -1.590 -3.140 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -0.850 0.527 -4.326 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -1.807 1.446 -3.181 1.00 0.00 H new ATOM 0 HD1 TRP A 64 1.327 -0.811 -3.320 1.00 0.00 H new ATOM 0 HE1 TRP A 64 2.782 -0.388 -1.222 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -1.882 2.259 -0.792 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 2.548 1.075 1.168 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -1.194 3.135 1.405 1.00 0.00 H new ATOM 0 HH2 TRP A 64 0.994 2.553 2.369 1.00 0.00 H new ATOM 933 N TYR A 65 -2.631 -1.360 -0.883 1.00 0.00 N ATOM 934 CA TYR A 65 -3.300 -1.345 0.412 1.00 0.00 C ATOM 935 C TYR A 65 -2.308 -1.056 1.534 1.00 0.00 C ATOM 936 O TYR A 65 -1.135 -1.422 1.453 1.00 0.00 O ATOM 937 CB TYR A 65 -3.997 -2.683 0.665 1.00 0.00 C ATOM 938 CG TYR A 65 -5.307 -2.833 -0.076 1.00 0.00 C ATOM 939 CD1 TYR A 65 -6.252 -1.815 -0.070 1.00 0.00 C ATOM 940 CD2 TYR A 65 -5.598 -3.993 -0.783 1.00 0.00 C ATOM 941 CE1 TYR A 65 -7.450 -1.948 -0.745 1.00 0.00 C ATOM 942 CE2 TYR A 65 -6.793 -4.134 -1.462 1.00 0.00 C ATOM 943 CZ TYR A 65 -7.716 -3.109 -1.439 1.00 0.00 C ATOM 944 OH TYR A 65 -8.907 -3.245 -2.114 1.00 0.00 O ATOM 0 H TYR A 65 -1.877 -2.042 -0.960 1.00 0.00 H new ATOM 0 HA TYR A 65 -4.046 -0.551 0.398 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -3.329 -3.493 0.372 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -4.179 -2.792 1.734 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -6.047 -0.904 0.472 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -4.878 -4.798 -0.802 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -8.174 -1.147 -0.729 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -7.003 -5.042 -2.008 1.00 0.00 H new ATOM 0 HH TYR A 65 -8.937 -4.121 -2.552 1.00 0.00 H new ATOM 954 N CYS A 66 -2.788 -0.395 2.583 1.00 0.00 N ATOM 955 CA CYS A 66 -1.946 -0.055 3.723 1.00 0.00 C ATOM 956 C CYS A 66 -2.140 -1.055 4.860 1.00 0.00 C ATOM 957 O CYS A 66 -3.253 -1.515 5.112 1.00 0.00 O ATOM 958 CB CYS A 66 -2.262 1.359 4.214 1.00 0.00 C ATOM 959 SG CYS A 66 -3.938 1.550 4.902 1.00 0.00 S ATOM 0 H CYS A 66 -3.756 -0.084 2.666 1.00 0.00 H new ATOM 0 HA CYS A 66 -0.906 -0.096 3.399 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -1.534 1.639 4.976 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.140 2.056 3.385 1.00 0.00 H new ATOM 0 HG CYS A 66 -4.668 0.532 4.555 1.00 0.00 H new ATOM 964 N ALA A 67 -1.049 -1.385 5.543 1.00 0.00 N ATOM 965 CA ALA A 67 -1.099 -2.327 6.654 1.00 0.00 C ATOM 966 C ALA A 67 -2.431 -2.237 7.391 1.00 0.00 C ATOM 967 O ALA A 67 -3.099 -3.248 7.611 1.00 0.00 O ATOM 968 CB ALA A 67 0.055 -2.074 7.613 1.00 0.00 C ATOM 0 H ALA A 67 -0.120 -1.014 5.346 1.00 0.00 H new ATOM 0 HA ALA A 67 -1.006 -3.334 6.248 1.00 0.00 H new ATOM 0 HB1 ALA A 67 0.005 -2.785 8.438 1.00 0.00 H new ATOM 0 HB2 ALA A 67 1.001 -2.197 7.085 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -0.013 -1.059 8.004 1.00 0.00 H new ATOM 974 N ARG A 68 -2.812 -1.021 7.769 1.00 0.00 N ATOM 975 CA ARG A 68 -4.064 -0.800 8.483 1.00 0.00 C ATOM 976 C ARG A 68 -5.162 -1.715 7.950 1.00 0.00 C ATOM 977 O ARG A 68 -5.846 -2.394 8.717 1.00 0.00 O ATOM 978 CB ARG A 68 -4.496 0.662 8.356 1.00 0.00 C ATOM 979 CG ARG A 68 -4.001 1.544 9.491 1.00 0.00 C ATOM 980 CD ARG A 68 -4.986 1.568 10.649 1.00 0.00 C ATOM 981 NE ARG A 68 -4.530 2.426 11.738 1.00 0.00 N ATOM 982 CZ ARG A 68 -4.972 2.327 12.987 1.00 0.00 C ATOM 983 NH1 ARG A 68 -5.878 1.412 13.302 1.00 0.00 N ATOM 984 NH2 ARG A 68 -4.508 3.145 13.923 1.00 0.00 N ATOM 0 H ARG A 68 -2.272 -0.174 7.593 1.00 0.00 H new ATOM 0 HA ARG A 68 -3.900 -1.033 9.535 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -4.128 1.060 7.411 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -5.584 0.709 8.319 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -3.035 1.180 9.841 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -3.845 2.558 9.123 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -5.955 1.918 10.293 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -5.131 0.554 11.023 1.00 0.00 H new ATOM 0 HE ARG A 68 -3.833 3.141 11.529 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -6.237 0.782 12.585 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -6.216 1.338 14.262 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -3.811 3.851 13.684 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -4.848 3.068 14.882 1.00 0.00 H new ATOM 998 N CYS A 69 -5.326 -1.728 6.631 1.00 0.00 N ATOM 999 CA CYS A 69 -6.342 -2.558 5.995 1.00 0.00 C ATOM 1000 C CYS A 69 -5.789 -3.944 5.674 1.00 0.00 C ATOM 1001 O CYS A 69 -6.396 -4.961 6.010 1.00 0.00 O ATOM 1002 CB CYS A 69 -6.848 -1.890 4.715 1.00 0.00 C ATOM 1003 SG CYS A 69 -5.535 -1.481 3.520 1.00 0.00 S ATOM 0 H CYS A 69 -4.768 -1.173 5.982 1.00 0.00 H new ATOM 0 HA CYS A 69 -7.173 -2.670 6.692 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -7.569 -2.551 4.234 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -7.380 -0.977 4.981 1.00 0.00 H new ATOM 0 HG CYS A 69 -4.389 -1.437 4.132 1.00 0.00 H new ATOM 1008 N THR A 70 -4.631 -3.976 5.020 1.00 0.00 N ATOM 1009 CA THR A 70 -3.996 -5.235 4.653 1.00 0.00 C ATOM 1010 C THR A 70 -4.130 -6.265 5.769 1.00 0.00 C ATOM 1011 O THR A 70 -4.477 -7.420 5.522 1.00 0.00 O ATOM 1012 CB THR A 70 -2.503 -5.038 4.328 1.00 0.00 C ATOM 1013 OG1 THR A 70 -2.355 -4.111 3.247 1.00 0.00 O ATOM 1014 CG2 THR A 70 -1.850 -6.362 3.961 1.00 0.00 C ATOM 0 H THR A 70 -4.115 -3.144 4.734 1.00 0.00 H new ATOM 0 HA THR A 70 -4.509 -5.599 3.763 1.00 0.00 H new ATOM 0 HB THR A 70 -2.010 -4.642 5.216 1.00 0.00 H new ATOM 0 HG1 THR A 70 -1.403 -3.990 3.048 1.00 0.00 H new ATOM 0 HG21 THR A 70 -0.796 -6.198 3.736 1.00 0.00 H new ATOM 0 HG22 THR A 70 -1.938 -7.055 4.797 1.00 0.00 H new ATOM 0 HG23 THR A 70 -2.347 -6.783 3.087 1.00 0.00 H new