USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 375 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 16 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= 0.994 K(o=0.99,f=-0.25) USER MOD Single : A 23 GLN : amide:sc= 0.802 K(o=0.8,f=-0.075) USER MOD Single : A 24 GLN : amide:sc= 0.829 K(o=0.83,f=0) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 35 GLN : amide:sc= 0.368 K(o=0.37,f=-0.99) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 GLN : amide:sc= 0.793 K(o=0.79,f=0) USER MOD Single : A 46 GLN : amide:sc= 0.407 X(o=0.41,f=0) USER MOD Single : A 48 SER OG : rot 71:sc= 0.0816 USER MOD Single : A 49 GLN : amide:sc= 0.708 K(o=0.71,f=0) USER MOD Single : A 50 HIS : no HE2:sc= 0.653 K(o=0.65,f=-2.7!) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN : amide:sc= 0.763 K(o=0.76,f=-0.044) USER MOD Single : A 57 MET CE :methyl 179:sc= -0.0297 (180deg=-0.0339) USER MOD ----------------------------------------------------------------- ATOM 228 N PHE A 15 5.805 -2.340 -7.027 1.00 10.00 N ATOM 229 CA PHE A 15 6.430 -1.662 -5.880 1.00 10.00 C ATOM 230 C PHE A 15 7.479 -0.627 -6.314 1.00 10.00 C ATOM 231 O PHE A 15 7.754 0.324 -5.584 1.00 10.00 O ATOM 232 CB PHE A 15 7.017 -2.710 -4.920 1.00 10.00 C ATOM 233 CG PHE A 15 5.963 -3.389 -4.057 1.00 10.00 C ATOM 234 CD1 PHE A 15 5.085 -4.344 -4.610 1.00 10.00 C ATOM 235 CD2 PHE A 15 5.840 -3.043 -2.697 1.00 10.00 C ATOM 236 CE1 PHE A 15 4.074 -4.921 -3.820 1.00 10.00 C ATOM 237 CE2 PHE A 15 4.841 -3.634 -1.903 1.00 10.00 C ATOM 238 CZ PHE A 15 3.947 -4.561 -2.468 1.00 10.00 C ATOM 0 HA PHE A 15 5.660 -1.098 -5.353 1.00 10.00 H new ATOM 0 HB2 PHE A 15 7.547 -3.467 -5.498 1.00 10.00 H new ATOM 0 HB3 PHE A 15 7.752 -2.230 -4.274 1.00 10.00 H new ATOM 0 HD1 PHE A 15 5.189 -4.634 -5.645 1.00 10.00 H new ATOM 0 HD2 PHE A 15 6.516 -2.321 -2.262 1.00 10.00 H new ATOM 0 HE1 PHE A 15 3.395 -5.641 -4.253 1.00 10.00 H new ATOM 0 HE2 PHE A 15 4.760 -3.376 -0.858 1.00 10.00 H new ATOM 0 HZ PHE A 15 3.164 -4.995 -1.864 1.00 10.00 H new ATOM 248 N GLN A 16 7.998 -0.741 -7.539 1.00 10.00 N ATOM 249 CA GLN A 16 8.730 0.321 -8.240 1.00 10.00 C ATOM 250 C GLN A 16 7.855 1.550 -8.594 1.00 10.00 C ATOM 251 O GLN A 16 8.399 2.583 -8.985 1.00 10.00 O ATOM 252 CB GLN A 16 9.346 -0.276 -9.517 1.00 10.00 C ATOM 253 CG GLN A 16 10.504 -1.254 -9.247 1.00 10.00 C ATOM 254 CD GLN A 16 11.003 -1.922 -10.532 1.00 10.00 C ATOM 255 OE1 GLN A 16 11.095 -1.320 -11.594 1.00 10.00 O ATOM 256 NE2 GLN A 16 11.326 -3.198 -10.503 1.00 10.00 N ATOM 0 H GLN A 16 7.919 -1.598 -8.087 1.00 10.00 H new ATOM 0 HA GLN A 16 9.501 0.691 -7.564 1.00 10.00 H new ATOM 0 HB2 GLN A 16 8.568 -0.794 -10.077 1.00 10.00 H new ATOM 0 HB3 GLN A 16 9.707 0.535 -10.149 1.00 10.00 H new ATOM 0 HG2 GLN A 16 11.327 -0.719 -8.773 1.00 10.00 H new ATOM 0 HG3 GLN A 16 10.175 -2.020 -8.544 1.00 10.00 H new ATOM 0 HE21 GLN A 16 11.258 -3.722 -9.630 1.00 10.00 H new ATOM 0 HE22 GLN A 16 11.644 -3.663 -11.353 1.00 10.00 H new ATOM 265 N GLN A 17 6.519 1.472 -8.469 1.00 10.00 N ATOM 266 CA GLN A 17 5.578 2.485 -8.980 1.00 10.00 C ATOM 267 C GLN A 17 4.586 3.009 -7.932 1.00 10.00 C ATOM 268 O GLN A 17 4.468 4.223 -7.789 1.00 10.00 O ATOM 269 CB GLN A 17 4.817 1.906 -10.186 1.00 10.00 C ATOM 270 CG GLN A 17 5.753 1.575 -11.359 1.00 10.00 C ATOM 271 CD GLN A 17 4.985 1.042 -12.565 1.00 10.00 C ATOM 272 OE1 GLN A 17 4.397 1.782 -13.346 1.00 10.00 O ATOM 273 NE2 GLN A 17 4.953 -0.258 -12.762 1.00 10.00 N ATOM 0 H GLN A 17 6.055 0.692 -8.003 1.00 10.00 H new ATOM 0 HA GLN A 17 6.177 3.347 -9.273 1.00 10.00 H new ATOM 0 HB2 GLN A 17 4.288 1.004 -9.880 1.00 10.00 H new ATOM 0 HB3 GLN A 17 4.064 2.621 -10.515 1.00 10.00 H new ATOM 0 HG2 GLN A 17 6.305 2.470 -11.647 1.00 10.00 H new ATOM 0 HG3 GLN A 17 6.487 0.835 -11.040 1.00 10.00 H new ATOM 0 HE21 GLN A 17 5.438 -0.883 -12.119 1.00 10.00 H new ATOM 0 HE22 GLN A 17 4.443 -0.641 -13.558 1.00 10.00 H new ATOM 282 N MET A 18 3.899 2.157 -7.163 1.00 10.00 N ATOM 283 CA MET A 18 2.845 2.589 -6.231 1.00 10.00 C ATOM 284 C MET A 18 3.324 3.577 -5.159 1.00 10.00 C ATOM 285 O MET A 18 2.609 4.507 -4.799 1.00 10.00 O ATOM 286 CB MET A 18 2.182 1.350 -5.617 1.00 10.00 C ATOM 287 CG MET A 18 3.092 0.530 -4.683 1.00 10.00 C ATOM 288 SD MET A 18 2.325 -0.887 -3.843 1.00 10.00 S ATOM 289 CE MET A 18 2.131 -2.051 -5.216 1.00 10.00 C ATOM 0 H MET A 18 4.056 1.149 -7.167 1.00 10.00 H new ATOM 0 HA MET A 18 2.110 3.153 -6.805 1.00 10.00 H new ATOM 0 HB2 MET A 18 1.301 1.665 -5.059 1.00 10.00 H new ATOM 0 HB3 MET A 18 1.834 0.704 -6.423 1.00 10.00 H new ATOM 0 HG2 MET A 18 3.938 0.164 -5.265 1.00 10.00 H new ATOM 0 HG3 MET A 18 3.494 1.200 -3.923 1.00 10.00 H new ATOM 0 HE1 MET A 18 1.672 -2.970 -4.852 1.00 10.00 H new ATOM 0 HE2 MET A 18 1.496 -1.607 -5.982 1.00 10.00 H new ATOM 0 HE3 MET A 18 3.109 -2.278 -5.642 1.00 10.00 H new ATOM 299 N ARG A 19 4.568 3.435 -4.698 1.00 10.00 N ATOM 300 CA ARG A 19 5.202 4.323 -3.711 1.00 10.00 C ATOM 301 C ARG A 19 5.469 5.721 -4.265 1.00 10.00 C ATOM 302 O ARG A 19 5.363 6.691 -3.521 1.00 10.00 O ATOM 303 CB ARG A 19 6.515 3.678 -3.234 1.00 10.00 C ATOM 304 CG ARG A 19 6.325 2.213 -2.812 1.00 10.00 C ATOM 305 CD ARG A 19 7.577 1.672 -2.096 1.00 10.00 C ATOM 306 NE ARG A 19 8.603 1.195 -3.045 1.00 10.00 N ATOM 307 CZ ARG A 19 9.868 0.911 -2.784 1.00 10.00 C ATOM 308 NH1 ARG A 19 10.455 1.180 -1.662 1.00 10.00 N ATOM 309 NH2 ARG A 19 10.619 0.306 -3.650 1.00 10.00 N ATOM 0 H ARG A 19 5.182 2.681 -5.006 1.00 10.00 H new ATOM 0 HA ARG A 19 4.513 4.447 -2.876 1.00 10.00 H new ATOM 0 HB2 ARG A 19 7.254 3.731 -4.033 1.00 10.00 H new ATOM 0 HB3 ARG A 19 6.913 4.247 -2.394 1.00 10.00 H new ATOM 0 HG2 ARG A 19 5.462 2.131 -2.152 1.00 10.00 H new ATOM 0 HG3 ARG A 19 6.113 1.603 -3.690 1.00 10.00 H new ATOM 0 HD2 ARG A 19 8.002 2.456 -1.469 1.00 10.00 H new ATOM 0 HD3 ARG A 19 7.290 0.855 -1.434 1.00 10.00 H new ATOM 0 HE ARG A 19 8.302 1.070 -4.012 1.00 10.00 H new ATOM 0 HH11 ARG A 19 9.937 1.639 -0.913 1.00 10.00 H new ATOM 0 HH12 ARG A 19 11.435 0.933 -1.527 1.00 10.00 H new ATOM 0 HH21 ARG A 19 10.237 0.038 -4.557 1.00 10.00 H new ATOM 0 HH22 ARG A 19 11.592 0.098 -3.425 1.00 10.00 H new ATOM 323 N GLN A 20 5.717 5.843 -5.574 1.00 10.00 N ATOM 324 CA GLN A 20 5.846 7.142 -6.261 1.00 10.00 C ATOM 325 C GLN A 20 4.566 7.977 -6.135 1.00 10.00 C ATOM 326 O GLN A 20 4.622 9.202 -6.041 1.00 10.00 O ATOM 327 CB GLN A 20 6.131 6.990 -7.768 1.00 10.00 C ATOM 328 CG GLN A 20 7.400 6.204 -8.124 1.00 10.00 C ATOM 329 CD GLN A 20 7.698 6.240 -9.628 1.00 10.00 C ATOM 330 OE1 GLN A 20 7.587 7.260 -10.298 1.00 10.00 O ATOM 331 NE2 GLN A 20 8.090 5.139 -10.236 1.00 10.00 N ATOM 0 H GLN A 20 5.835 5.041 -6.194 1.00 10.00 H new ATOM 0 HA GLN A 20 6.685 7.637 -5.772 1.00 10.00 H new ATOM 0 HB2 GLN A 20 5.277 6.498 -8.234 1.00 10.00 H new ATOM 0 HB3 GLN A 20 6.205 7.984 -8.208 1.00 10.00 H new ATOM 0 HG2 GLN A 20 8.247 6.617 -7.577 1.00 10.00 H new ATOM 0 HG3 GLN A 20 7.287 5.169 -7.802 1.00 10.00 H new ATOM 0 HE21 GLN A 20 8.192 4.273 -9.707 1.00 10.00 H new ATOM 0 HE22 GLN A 20 8.291 5.153 -11.236 1.00 10.00 H new ATOM 340 N ILE A 21 3.410 7.310 -6.137 1.00 10.00 N ATOM 341 CA ILE A 21 2.088 7.929 -6.014 1.00 10.00 C ATOM 342 C ILE A 21 1.939 8.552 -4.617 1.00 10.00 C ATOM 343 O ILE A 21 1.545 9.709 -4.465 1.00 10.00 O ATOM 344 CB ILE A 21 0.979 6.876 -6.288 1.00 10.00 C ATOM 345 CG1 ILE A 21 1.314 6.025 -7.536 1.00 10.00 C ATOM 346 CG2 ILE A 21 -0.374 7.592 -6.431 1.00 10.00 C ATOM 347 CD1 ILE A 21 0.259 4.986 -7.935 1.00 10.00 C ATOM 0 H ILE A 21 3.366 6.295 -6.227 1.00 10.00 H new ATOM 0 HA ILE A 21 1.983 8.722 -6.754 1.00 10.00 H new ATOM 0 HB ILE A 21 0.920 6.186 -5.447 1.00 10.00 H new ATOM 0 HG12 ILE A 21 1.473 6.697 -8.379 1.00 10.00 H new ATOM 0 HG13 ILE A 21 2.257 5.508 -7.358 1.00 10.00 H new ATOM 0 HG21 ILE A 21 -1.156 6.857 -6.623 1.00 10.00 H new ATOM 0 HG22 ILE A 21 -0.600 8.130 -5.510 1.00 10.00 H new ATOM 0 HG23 ILE A 21 -0.327 8.297 -7.261 1.00 10.00 H new ATOM 0 HD11 ILE A 21 0.596 4.447 -8.821 1.00 10.00 H new ATOM 0 HD12 ILE A 21 0.114 4.282 -7.116 1.00 10.00 H new ATOM 0 HD13 ILE A 21 -0.683 5.489 -8.153 1.00 10.00 H new ATOM 359 N ILE A 22 2.334 7.791 -3.594 1.00 10.00 N ATOM 360 CA ILE A 22 2.170 8.151 -2.174 1.00 10.00 C ATOM 361 C ILE A 22 3.198 9.203 -1.735 1.00 10.00 C ATOM 362 O ILE A 22 2.890 10.095 -0.950 1.00 10.00 O ATOM 363 CB ILE A 22 2.240 6.878 -1.298 1.00 10.00 C ATOM 364 CG1 ILE A 22 1.266 5.766 -1.756 1.00 10.00 C ATOM 365 CG2 ILE A 22 1.956 7.194 0.179 1.00 10.00 C ATOM 366 CD1 ILE A 22 -0.112 6.236 -2.223 1.00 10.00 C ATOM 0 H ILE A 22 2.787 6.887 -3.727 1.00 10.00 H new ATOM 0 HA ILE A 22 1.188 8.605 -2.042 1.00 10.00 H new ATOM 0 HB ILE A 22 3.259 6.510 -1.415 1.00 10.00 H new ATOM 0 HG12 ILE A 22 1.734 5.212 -2.569 1.00 10.00 H new ATOM 0 HG13 ILE A 22 1.130 5.067 -0.931 1.00 10.00 H new ATOM 0 HG21 ILE A 22 2.014 6.277 0.765 1.00 10.00 H new ATOM 0 HG22 ILE A 22 2.694 7.907 0.547 1.00 10.00 H new ATOM 0 HG23 ILE A 22 0.959 7.623 0.274 1.00 10.00 H new ATOM 0 HD11 ILE A 22 -0.709 5.374 -2.520 1.00 10.00 H new ATOM 0 HD12 ILE A 22 -0.612 6.761 -1.409 1.00 10.00 H new ATOM 0 HD13 ILE A 22 0.002 6.909 -3.073 1.00 10.00 H new ATOM 378 N GLN A 23 4.401 9.160 -2.305 1.00 10.00 N ATOM 379 CA GLN A 23 5.484 10.129 -2.091 1.00 10.00 C ATOM 380 C GLN A 23 5.235 11.513 -2.741 1.00 10.00 C ATOM 381 O GLN A 23 6.085 12.403 -2.653 1.00 10.00 O ATOM 382 CB GLN A 23 6.791 9.462 -2.557 1.00 10.00 C ATOM 383 CG GLN A 23 7.228 8.392 -1.535 1.00 10.00 C ATOM 384 CD GLN A 23 8.372 7.498 -2.009 1.00 10.00 C ATOM 385 OE1 GLN A 23 9.198 7.852 -2.842 1.00 10.00 O ATOM 386 NE2 GLN A 23 8.470 6.299 -1.480 1.00 10.00 N ATOM 0 H GLN A 23 4.662 8.420 -2.956 1.00 10.00 H new ATOM 0 HA GLN A 23 5.544 10.373 -1.030 1.00 10.00 H new ATOM 0 HB2 GLN A 23 6.647 9.005 -3.536 1.00 10.00 H new ATOM 0 HB3 GLN A 23 7.573 10.213 -2.667 1.00 10.00 H new ATOM 0 HG2 GLN A 23 7.529 8.889 -0.613 1.00 10.00 H new ATOM 0 HG3 GLN A 23 6.369 7.765 -1.293 1.00 10.00 H new ATOM 0 HE21 GLN A 23 7.790 5.991 -0.785 1.00 10.00 H new ATOM 0 HE22 GLN A 23 9.227 5.677 -1.764 1.00 10.00 H new ATOM 395 N GLN A 24 4.057 11.721 -3.345 1.00 10.00 N ATOM 396 CA GLN A 24 3.554 13.011 -3.860 1.00 10.00 C ATOM 397 C GLN A 24 2.166 13.333 -3.289 1.00 10.00 C ATOM 398 O GLN A 24 1.868 14.484 -2.965 1.00 10.00 O ATOM 399 CB GLN A 24 3.456 12.973 -5.395 1.00 10.00 C ATOM 400 CG GLN A 24 4.780 12.604 -6.060 1.00 10.00 C ATOM 401 CD GLN A 24 4.641 12.471 -7.574 1.00 10.00 C ATOM 402 OE1 GLN A 24 4.630 13.442 -8.321 1.00 10.00 O ATOM 403 NE2 GLN A 24 4.525 11.262 -8.082 1.00 10.00 N ATOM 0 H GLN A 24 3.394 10.961 -3.497 1.00 10.00 H new ATOM 0 HA GLN A 24 4.258 13.783 -3.549 1.00 10.00 H new ATOM 0 HB2 GLN A 24 2.693 12.252 -5.689 1.00 10.00 H new ATOM 0 HB3 GLN A 24 3.130 13.948 -5.759 1.00 10.00 H new ATOM 0 HG2 GLN A 24 5.526 13.365 -5.830 1.00 10.00 H new ATOM 0 HG3 GLN A 24 5.145 11.664 -5.645 1.00 10.00 H new ATOM 0 HE21 GLN A 24 4.533 10.448 -7.468 1.00 10.00 H new ATOM 0 HE22 GLN A 24 4.427 11.140 -9.090 1.00 10.00 H new ATOM 412 N ASN A 25 1.345 12.295 -3.113 1.00 10.00 N ATOM 413 CA ASN A 25 0.016 12.348 -2.499 1.00 10.00 C ATOM 414 C ASN A 25 -0.137 11.299 -1.375 1.00 10.00 C ATOM 415 O ASN A 25 -0.719 10.232 -1.594 1.00 10.00 O ATOM 416 CB ASN A 25 -1.070 12.237 -3.590 1.00 10.00 C ATOM 417 CG ASN A 25 -1.475 13.600 -4.117 1.00 10.00 C ATOM 418 OD1 ASN A 25 -1.140 14.003 -5.223 1.00 10.00 O ATOM 419 ND2 ASN A 25 -2.213 14.352 -3.329 1.00 10.00 N ATOM 0 H ASN A 25 1.600 11.352 -3.408 1.00 10.00 H new ATOM 0 HA ASN A 25 -0.112 13.314 -2.010 1.00 10.00 H new ATOM 0 HB2 ASN A 25 -0.699 11.624 -4.412 1.00 10.00 H new ATOM 0 HB3 ASN A 25 -1.945 11.729 -3.183 1.00 10.00 H new ATOM 0 HD21 ASN A 25 -2.510 15.277 -3.639 1.00 10.00 H new ATOM 0 HD22 ASN A 25 -2.488 14.009 -2.409 1.00 10.00 H new ATOM 426 N PRO A 26 0.350 11.584 -0.148 1.00 10.00 N ATOM 427 CA PRO A 26 0.228 10.668 0.991 1.00 10.00 C ATOM 428 C PRO A 26 -1.228 10.441 1.431 1.00 10.00 C ATOM 429 O PRO A 26 -1.550 9.402 2.009 1.00 10.00 O ATOM 430 CB PRO A 26 1.083 11.285 2.101 1.00 10.00 C ATOM 431 CG PRO A 26 1.076 12.774 1.775 1.00 10.00 C ATOM 432 CD PRO A 26 1.063 12.791 0.252 1.00 10.00 C ATOM 0 HA PRO A 26 0.574 9.669 0.725 1.00 10.00 H new ATOM 0 HB2 PRO A 26 0.662 11.089 3.087 1.00 10.00 H new ATOM 0 HB3 PRO A 26 2.095 10.879 2.100 1.00 10.00 H new ATOM 0 HG2 PRO A 26 0.202 13.274 2.192 1.00 10.00 H new ATOM 0 HG3 PRO A 26 1.954 13.279 2.177 1.00 10.00 H new ATOM 0 HD2 PRO A 26 0.565 13.684 -0.126 1.00 10.00 H new ATOM 0 HD3 PRO A 26 2.077 12.798 -0.149 1.00 10.00 H new ATOM 440 N SER A 27 -2.133 11.363 1.079 1.00 10.00 N ATOM 441 CA SER A 27 -3.592 11.218 1.176 1.00 10.00 C ATOM 442 C SER A 27 -4.166 10.004 0.426 1.00 10.00 C ATOM 443 O SER A 27 -5.277 9.567 0.735 1.00 10.00 O ATOM 444 CB SER A 27 -4.259 12.502 0.664 1.00 10.00 C ATOM 445 OG SER A 27 -3.774 12.856 -0.627 1.00 10.00 O ATOM 0 H SER A 27 -1.857 12.270 0.702 1.00 10.00 H new ATOM 0 HA SER A 27 -3.812 11.045 2.229 1.00 10.00 H new ATOM 0 HB2 SER A 27 -5.339 12.362 0.624 1.00 10.00 H new ATOM 0 HB3 SER A 27 -4.069 13.317 1.363 1.00 10.00 H new ATOM 0 HG SER A 27 -4.217 13.676 -0.929 1.00 10.00 H new ATOM 451 N LEU A 28 -3.414 9.420 -0.519 1.00 10.00 N ATOM 452 CA LEU A 28 -3.808 8.239 -1.296 1.00 10.00 C ATOM 453 C LEU A 28 -3.184 6.926 -0.787 1.00 10.00 C ATOM 454 O LEU A 28 -3.391 5.886 -1.409 1.00 10.00 O ATOM 455 CB LEU A 28 -3.493 8.472 -2.788 1.00 10.00 C ATOM 456 CG LEU A 28 -4.225 9.664 -3.433 1.00 10.00 C ATOM 457 CD1 LEU A 28 -3.883 9.697 -4.921 1.00 10.00 C ATOM 458 CD2 LEU A 28 -5.748 9.588 -3.307 1.00 10.00 C ATOM 0 H LEU A 28 -2.488 9.768 -0.770 1.00 10.00 H new ATOM 0 HA LEU A 28 -4.883 8.112 -1.165 1.00 10.00 H new ATOM 0 HB2 LEU A 28 -2.419 8.623 -2.897 1.00 10.00 H new ATOM 0 HB3 LEU A 28 -3.746 7.568 -3.342 1.00 10.00 H new ATOM 0 HG LEU A 28 -3.895 10.559 -2.905 1.00 10.00 H new ATOM 0 HD11 LEU A 28 -4.394 10.536 -5.393 1.00 10.00 H new ATOM 0 HD12 LEU A 28 -2.806 9.812 -5.044 1.00 10.00 H new ATOM 0 HD13 LEU A 28 -4.205 8.767 -5.389 1.00 10.00 H new ATOM 0 HD21 LEU A 28 -6.196 10.460 -3.783 1.00 10.00 H new ATOM 0 HD22 LEU A 28 -6.109 8.682 -3.795 1.00 10.00 H new ATOM 0 HD23 LEU A 28 -6.025 9.568 -2.253 1.00 10.00 H new ATOM 470 N LEU A 29 -2.464 6.922 0.342 1.00 10.00 N ATOM 471 CA LEU A 29 -2.032 5.683 1.009 1.00 10.00 C ATOM 472 C LEU A 29 -3.210 4.714 1.282 1.00 10.00 C ATOM 473 O LEU A 29 -3.146 3.570 0.822 1.00 10.00 O ATOM 474 CB LEU A 29 -1.217 6.044 2.267 1.00 10.00 C ATOM 475 CG LEU A 29 -0.727 4.845 3.100 1.00 10.00 C ATOM 476 CD1 LEU A 29 0.113 3.869 2.278 1.00 10.00 C ATOM 477 CD2 LEU A 29 0.124 5.347 4.266 1.00 10.00 C ATOM 0 H LEU A 29 -2.165 7.773 0.819 1.00 10.00 H new ATOM 0 HA LEU A 29 -1.379 5.123 0.339 1.00 10.00 H new ATOM 0 HB2 LEU A 29 -0.351 6.632 1.963 1.00 10.00 H new ATOM 0 HB3 LEU A 29 -1.828 6.683 2.905 1.00 10.00 H new ATOM 0 HG LEU A 29 -1.613 4.319 3.455 1.00 10.00 H new ATOM 0 HD11 LEU A 29 0.434 3.042 2.911 1.00 10.00 H new ATOM 0 HD12 LEU A 29 -0.483 3.483 1.451 1.00 10.00 H new ATOM 0 HD13 LEU A 29 0.989 4.385 1.884 1.00 10.00 H new ATOM 0 HD21 LEU A 29 0.471 4.498 4.855 1.00 10.00 H new ATOM 0 HD22 LEU A 29 0.983 5.896 3.880 1.00 10.00 H new ATOM 0 HD23 LEU A 29 -0.474 6.006 4.896 1.00 10.00 H new ATOM 489 N PRO A 30 -4.322 5.154 1.915 1.00 10.00 N ATOM 490 CA PRO A 30 -5.564 4.381 1.991 1.00 10.00 C ATOM 491 C PRO A 30 -6.034 3.856 0.637 1.00 10.00 C ATOM 492 O PRO A 30 -6.339 2.677 0.478 1.00 10.00 O ATOM 493 CB PRO A 30 -6.621 5.339 2.551 1.00 10.00 C ATOM 494 CG PRO A 30 -5.855 6.464 3.230 1.00 10.00 C ATOM 495 CD PRO A 30 -4.434 6.392 2.676 1.00 10.00 C ATOM 0 HA PRO A 30 -5.401 3.502 2.614 1.00 10.00 H new ATOM 0 HB2 PRO A 30 -7.257 5.726 1.755 1.00 10.00 H new ATOM 0 HB3 PRO A 30 -7.273 4.828 3.260 1.00 10.00 H new ATOM 0 HG2 PRO A 30 -6.310 7.431 3.016 1.00 10.00 H new ATOM 0 HG3 PRO A 30 -5.859 6.342 4.313 1.00 10.00 H new ATOM 0 HD2 PRO A 30 -4.226 7.253 2.040 1.00 10.00 H new ATOM 0 HD3 PRO A 30 -3.705 6.411 3.486 1.00 10.00 H new ATOM 503 N ALA A 31 -6.048 4.745 -0.350 1.00 10.00 N ATOM 504 CA ALA A 31 -6.487 4.475 -1.710 1.00 10.00 C ATOM 505 C ALA A 31 -5.575 3.495 -2.484 1.00 10.00 C ATOM 506 O ALA A 31 -5.996 2.984 -3.522 1.00 10.00 O ATOM 507 CB ALA A 31 -6.651 5.831 -2.403 1.00 10.00 C ATOM 0 H ALA A 31 -5.742 5.709 -0.218 1.00 10.00 H new ATOM 0 HA ALA A 31 -7.439 3.944 -1.688 1.00 10.00 H new ATOM 0 HB1 ALA A 31 -6.981 5.677 -3.430 1.00 10.00 H new ATOM 0 HB2 ALA A 31 -7.393 6.425 -1.869 1.00 10.00 H new ATOM 0 HB3 ALA A 31 -5.696 6.357 -2.403 1.00 10.00 H new ATOM 513 N LEU A 32 -4.370 3.173 -1.984 1.00 10.00 N ATOM 514 CA LEU A 32 -3.479 2.156 -2.558 1.00 10.00 C ATOM 515 C LEU A 32 -3.701 0.806 -1.877 1.00 10.00 C ATOM 516 O LEU A 32 -3.818 -0.216 -2.548 1.00 10.00 O ATOM 517 CB LEU A 32 -2.030 2.637 -2.394 1.00 10.00 C ATOM 518 CG LEU A 32 -0.933 1.616 -2.747 1.00 10.00 C ATOM 519 CD1 LEU A 32 -1.090 1.074 -4.167 1.00 10.00 C ATOM 520 CD2 LEU A 32 0.442 2.277 -2.572 1.00 10.00 C ATOM 0 H LEU A 32 -3.983 3.622 -1.154 1.00 10.00 H new ATOM 0 HA LEU A 32 -3.694 2.019 -3.618 1.00 10.00 H new ATOM 0 HB2 LEU A 32 -1.889 3.521 -3.017 1.00 10.00 H new ATOM 0 HB3 LEU A 32 -1.887 2.950 -1.360 1.00 10.00 H new ATOM 0 HG LEU A 32 -1.025 0.765 -2.072 1.00 10.00 H new ATOM 0 HD11 LEU A 32 -0.295 0.357 -4.373 1.00 10.00 H new ATOM 0 HD12 LEU A 32 -2.057 0.581 -4.263 1.00 10.00 H new ATOM 0 HD13 LEU A 32 -1.030 1.897 -4.879 1.00 10.00 H new ATOM 0 HD21 LEU A 32 1.225 1.560 -2.820 1.00 10.00 H new ATOM 0 HD22 LEU A 32 0.518 3.140 -3.233 1.00 10.00 H new ATOM 0 HD23 LEU A 32 0.561 2.601 -1.538 1.00 10.00 H new ATOM 532 N LEU A 33 -3.853 0.804 -0.553 1.00 10.00 N ATOM 533 CA LEU A 33 -4.269 -0.371 0.215 1.00 10.00 C ATOM 534 C LEU A 33 -5.626 -0.893 -0.298 1.00 10.00 C ATOM 535 O LEU A 33 -5.774 -2.077 -0.603 1.00 10.00 O ATOM 536 CB LEU A 33 -4.306 0.030 1.699 1.00 10.00 C ATOM 537 CG LEU A 33 -2.916 0.401 2.261 1.00 10.00 C ATOM 538 CD1 LEU A 33 -3.063 1.382 3.420 1.00 10.00 C ATOM 539 CD2 LEU A 33 -2.160 -0.837 2.739 1.00 10.00 C ATOM 0 H LEU A 33 -3.689 1.629 0.024 1.00 10.00 H new ATOM 0 HA LEU A 33 -3.565 -1.194 0.093 1.00 10.00 H new ATOM 0 HB2 LEU A 33 -4.980 0.878 1.823 1.00 10.00 H new ATOM 0 HB3 LEU A 33 -4.719 -0.794 2.282 1.00 10.00 H new ATOM 0 HG LEU A 33 -2.346 0.864 1.455 1.00 10.00 H new ATOM 0 HD11 LEU A 33 -2.077 1.637 3.808 1.00 10.00 H new ATOM 0 HD12 LEU A 33 -3.560 2.287 3.070 1.00 10.00 H new ATOM 0 HD13 LEU A 33 -3.657 0.924 4.211 1.00 10.00 H new ATOM 0 HD21 LEU A 33 -1.186 -0.541 3.128 1.00 10.00 H new ATOM 0 HD22 LEU A 33 -2.731 -1.331 3.526 1.00 10.00 H new ATOM 0 HD23 LEU A 33 -2.023 -1.525 1.904 1.00 10.00 H new ATOM 551 N GLN A 34 -6.587 0.007 -0.524 1.00 10.00 N ATOM 552 CA GLN A 34 -7.858 -0.305 -1.183 1.00 10.00 C ATOM 553 C GLN A 34 -7.676 -0.843 -2.615 1.00 10.00 C ATOM 554 O GLN A 34 -8.444 -1.713 -3.023 1.00 10.00 O ATOM 555 CB GLN A 34 -8.756 0.943 -1.195 1.00 10.00 C ATOM 556 CG GLN A 34 -9.315 1.272 0.202 1.00 10.00 C ATOM 557 CD GLN A 34 -10.118 2.575 0.244 1.00 10.00 C ATOM 558 OE1 GLN A 34 -9.947 3.493 -0.551 1.00 10.00 O ATOM 559 NE2 GLN A 34 -11.038 2.715 1.176 1.00 10.00 N ATOM 0 H GLN A 34 -6.503 0.986 -0.251 1.00 10.00 H new ATOM 0 HA GLN A 34 -8.331 -1.101 -0.608 1.00 10.00 H new ATOM 0 HB2 GLN A 34 -8.186 1.795 -1.566 1.00 10.00 H new ATOM 0 HB3 GLN A 34 -9.583 0.787 -1.888 1.00 10.00 H new ATOM 0 HG2 GLN A 34 -9.951 0.451 0.533 1.00 10.00 H new ATOM 0 HG3 GLN A 34 -8.488 1.340 0.909 1.00 10.00 H new ATOM 0 HE21 GLN A 34 -11.200 1.966 1.849 1.00 10.00 H new ATOM 0 HE22 GLN A 34 -11.589 3.572 1.224 1.00 10.00 H new ATOM 568 N GLN A 35 -6.667 -0.388 -3.374 1.00 10.00 N ATOM 569 CA GLN A 35 -6.430 -0.859 -4.740 1.00 10.00 C ATOM 570 C GLN A 35 -5.853 -2.278 -4.754 1.00 10.00 C ATOM 571 O GLN A 35 -6.317 -3.119 -5.522 1.00 10.00 O ATOM 572 CB GLN A 35 -5.516 0.150 -5.454 1.00 10.00 C ATOM 573 CG GLN A 35 -5.467 -0.028 -6.974 1.00 10.00 C ATOM 574 CD GLN A 35 -4.652 -1.234 -7.456 1.00 10.00 C ATOM 575 OE1 GLN A 35 -3.598 -1.564 -6.929 1.00 10.00 O ATOM 576 NE2 GLN A 35 -5.109 -1.933 -8.472 1.00 10.00 N ATOM 0 H GLN A 35 -5.998 0.313 -3.057 1.00 10.00 H new ATOM 0 HA GLN A 35 -7.377 -0.919 -5.277 1.00 10.00 H new ATOM 0 HB2 GLN A 35 -5.858 1.160 -5.227 1.00 10.00 H new ATOM 0 HB3 GLN A 35 -4.506 0.058 -5.054 1.00 10.00 H new ATOM 0 HG2 GLN A 35 -6.487 -0.124 -7.347 1.00 10.00 H new ATOM 0 HG3 GLN A 35 -5.049 0.876 -7.418 1.00 10.00 H new ATOM 0 HE21 GLN A 35 -5.986 -1.668 -8.920 1.00 10.00 H new ATOM 0 HE22 GLN A 35 -4.586 -2.740 -8.812 1.00 10.00 H new ATOM 585 N ILE A 36 -4.918 -2.573 -3.847 1.00 10.00 N ATOM 586 CA ILE A 36 -4.404 -3.928 -3.604 1.00 10.00 C ATOM 587 C ILE A 36 -5.572 -4.878 -3.288 1.00 10.00 C ATOM 588 O ILE A 36 -5.649 -5.960 -3.864 1.00 10.00 O ATOM 589 CB ILE A 36 -3.326 -3.888 -2.498 1.00 10.00 C ATOM 590 CG1 ILE A 36 -2.099 -3.077 -2.981 1.00 10.00 C ATOM 591 CG2 ILE A 36 -2.872 -5.305 -2.088 1.00 10.00 C ATOM 592 CD1 ILE A 36 -1.184 -2.635 -1.837 1.00 10.00 C ATOM 0 H ILE A 36 -4.488 -1.867 -3.250 1.00 10.00 H new ATOM 0 HA ILE A 36 -3.918 -4.319 -4.498 1.00 10.00 H new ATOM 0 HB ILE A 36 -3.771 -3.408 -1.626 1.00 10.00 H new ATOM 0 HG12 ILE A 36 -1.526 -3.681 -3.684 1.00 10.00 H new ATOM 0 HG13 ILE A 36 -2.443 -2.197 -3.524 1.00 10.00 H new ATOM 0 HG21 ILE A 36 -2.114 -5.233 -1.308 1.00 10.00 H new ATOM 0 HG22 ILE A 36 -3.727 -5.866 -1.712 1.00 10.00 H new ATOM 0 HG23 ILE A 36 -2.454 -5.818 -2.954 1.00 10.00 H new ATOM 0 HD11 ILE A 36 -0.343 -2.071 -2.241 1.00 10.00 H new ATOM 0 HD12 ILE A 36 -1.744 -2.006 -1.145 1.00 10.00 H new ATOM 0 HD13 ILE A 36 -0.812 -3.513 -1.309 1.00 10.00 H new ATOM 604 N GLY A 37 -6.551 -4.448 -2.480 1.00 10.00 N ATOM 605 CA GLY A 37 -7.771 -5.210 -2.186 1.00 10.00 C ATOM 606 C GLY A 37 -8.648 -5.574 -3.399 1.00 10.00 C ATOM 607 O GLY A 37 -9.408 -6.541 -3.322 1.00 10.00 O ATOM 0 H GLY A 37 -6.516 -3.546 -2.005 1.00 10.00 H new ATOM 0 HA2 GLY A 37 -7.487 -6.132 -1.679 1.00 10.00 H new ATOM 0 HA3 GLY A 37 -8.375 -4.634 -1.485 1.00 10.00 H new ATOM 611 N ARG A 38 -8.542 -4.851 -4.528 1.00 10.00 N ATOM 612 CA ARG A 38 -9.288 -5.121 -5.776 1.00 10.00 C ATOM 613 C ARG A 38 -8.618 -6.132 -6.720 1.00 10.00 C ATOM 614 O ARG A 38 -9.249 -6.552 -7.690 1.00 10.00 O ATOM 615 CB ARG A 38 -9.573 -3.806 -6.523 1.00 10.00 C ATOM 616 CG ARG A 38 -10.483 -2.834 -5.764 1.00 10.00 C ATOM 617 CD ARG A 38 -11.834 -3.421 -5.341 1.00 10.00 C ATOM 618 NE ARG A 38 -12.595 -3.978 -6.479 1.00 10.00 N ATOM 619 CZ ARG A 38 -13.604 -4.828 -6.418 1.00 10.00 C ATOM 620 NH1 ARG A 38 -14.070 -5.276 -5.285 1.00 10.00 N ATOM 621 NH2 ARG A 38 -14.174 -5.253 -7.510 1.00 10.00 N ATOM 0 H ARG A 38 -7.922 -4.044 -4.603 1.00 10.00 H new ATOM 0 HA ARG A 38 -10.220 -5.589 -5.460 1.00 10.00 H new ATOM 0 HB2 ARG A 38 -8.626 -3.309 -6.734 1.00 10.00 H new ATOM 0 HB3 ARG A 38 -10.032 -4.040 -7.484 1.00 10.00 H new ATOM 0 HG2 ARG A 38 -9.959 -2.486 -4.874 1.00 10.00 H new ATOM 0 HG3 ARG A 38 -10.662 -1.960 -6.391 1.00 10.00 H new ATOM 0 HD2 ARG A 38 -11.670 -4.204 -4.601 1.00 10.00 H new ATOM 0 HD3 ARG A 38 -12.427 -2.645 -4.857 1.00 10.00 H new ATOM 0 HE ARG A 38 -12.311 -3.674 -7.410 1.00 10.00 H new ATOM 0 HH11 ARG A 38 -13.653 -4.970 -4.406 1.00 10.00 H new ATOM 0 HH12 ARG A 38 -14.851 -5.932 -5.278 1.00 10.00 H new ATOM 0 HH21 ARG A 38 -13.841 -4.929 -8.418 1.00 10.00 H new ATOM 0 HH22 ARG A 38 -14.953 -5.909 -7.457 1.00 10.00 H new ATOM 635 N GLU A 39 -7.380 -6.552 -6.447 1.00 10.00 N ATOM 636 CA GLU A 39 -6.630 -7.506 -7.294 1.00 10.00 C ATOM 637 C GLU A 39 -5.933 -8.637 -6.517 1.00 10.00 C ATOM 638 O GLU A 39 -5.814 -9.753 -7.023 1.00 10.00 O ATOM 639 CB GLU A 39 -5.646 -6.750 -8.199 1.00 10.00 C ATOM 640 CG GLU A 39 -4.524 -6.024 -7.450 1.00 10.00 C ATOM 641 CD GLU A 39 -3.532 -5.379 -8.437 1.00 10.00 C ATOM 642 OE1 GLU A 39 -3.899 -4.393 -9.121 1.00 10.00 O ATOM 643 OE2 GLU A 39 -2.376 -5.857 -8.539 1.00 10.00 O ATOM 0 H GLU A 39 -6.859 -6.242 -5.627 1.00 10.00 H new ATOM 0 HA GLU A 39 -7.371 -8.014 -7.911 1.00 10.00 H new ATOM 0 HB2 GLU A 39 -5.200 -7.456 -8.900 1.00 10.00 H new ATOM 0 HB3 GLU A 39 -6.201 -6.022 -8.790 1.00 10.00 H new ATOM 0 HG2 GLU A 39 -4.950 -5.257 -6.803 1.00 10.00 H new ATOM 0 HG3 GLU A 39 -3.997 -6.728 -6.806 1.00 10.00 H new ATOM 650 N ASN A 40 -5.543 -8.368 -5.271 1.00 10.00 N ATOM 651 CA ASN A 40 -4.939 -9.291 -4.311 1.00 10.00 C ATOM 652 C ASN A 40 -5.447 -8.982 -2.882 1.00 10.00 C ATOM 653 O ASN A 40 -4.682 -8.484 -2.051 1.00 10.00 O ATOM 654 CB ASN A 40 -3.402 -9.185 -4.358 1.00 10.00 C ATOM 655 CG ASN A 40 -2.697 -9.850 -5.519 1.00 10.00 C ATOM 656 OD1 ASN A 40 -3.100 -10.875 -6.050 1.00 10.00 O ATOM 657 ND2 ASN A 40 -1.540 -9.339 -5.865 1.00 10.00 N ATOM 0 H ASN A 40 -5.649 -7.432 -4.878 1.00 10.00 H new ATOM 0 HA ASN A 40 -5.228 -10.307 -4.578 1.00 10.00 H new ATOM 0 HB2 ASN A 40 -3.137 -8.128 -4.363 1.00 10.00 H new ATOM 0 HB3 ASN A 40 -3.006 -9.609 -3.435 1.00 10.00 H new ATOM 0 HD21 ASN A 40 -0.973 -9.797 -6.579 1.00 10.00 H new ATOM 0 HD22 ASN A 40 -1.207 -8.484 -5.420 1.00 10.00 H new ATOM 664 N PRO A 41 -6.707 -9.306 -2.530 1.00 10.00 N ATOM 665 CA PRO A 41 -7.184 -9.204 -1.146 1.00 10.00 C ATOM 666 C PRO A 41 -6.367 -10.062 -0.158 1.00 10.00 C ATOM 667 O PRO A 41 -6.356 -9.790 1.043 1.00 10.00 O ATOM 668 CB PRO A 41 -8.665 -9.588 -1.200 1.00 10.00 C ATOM 669 CG PRO A 41 -8.752 -10.500 -2.418 1.00 10.00 C ATOM 670 CD PRO A 41 -7.741 -9.879 -3.379 1.00 10.00 C ATOM 0 HA PRO A 41 -7.054 -8.194 -0.757 1.00 10.00 H new ATOM 0 HB2 PRO A 41 -8.980 -10.101 -0.291 1.00 10.00 H new ATOM 0 HB3 PRO A 41 -9.303 -8.711 -1.309 1.00 10.00 H new ATOM 0 HG2 PRO A 41 -8.495 -11.530 -2.171 1.00 10.00 H new ATOM 0 HG3 PRO A 41 -9.756 -10.515 -2.841 1.00 10.00 H new ATOM 0 HD2 PRO A 41 -7.326 -10.629 -4.052 1.00 10.00 H new ATOM 0 HD3 PRO A 41 -8.207 -9.115 -4.001 1.00 10.00 H new ATOM 678 N GLN A 42 -5.634 -11.063 -0.656 1.00 10.00 N ATOM 679 CA GLN A 42 -4.681 -11.882 0.102 1.00 10.00 C ATOM 680 C GLN A 42 -3.408 -11.107 0.464 1.00 10.00 C ATOM 681 O GLN A 42 -2.974 -11.139 1.616 1.00 10.00 O ATOM 682 CB GLN A 42 -4.302 -13.120 -0.726 1.00 10.00 C ATOM 683 CG GLN A 42 -5.543 -13.884 -1.206 1.00 10.00 C ATOM 684 CD GLN A 42 -5.181 -15.200 -1.896 1.00 10.00 C ATOM 685 OE1 GLN A 42 -4.496 -15.237 -2.911 1.00 10.00 O ATOM 686 NE2 GLN A 42 -5.622 -16.332 -1.386 1.00 10.00 N ATOM 0 H GLN A 42 -5.690 -11.336 -1.637 1.00 10.00 H new ATOM 0 HA GLN A 42 -5.166 -12.175 1.033 1.00 10.00 H new ATOM 0 HB2 GLN A 42 -3.708 -12.814 -1.587 1.00 10.00 H new ATOM 0 HB3 GLN A 42 -3.677 -13.781 -0.126 1.00 10.00 H new ATOM 0 HG2 GLN A 42 -6.193 -14.089 -0.355 1.00 10.00 H new ATOM 0 HG3 GLN A 42 -6.109 -13.258 -1.896 1.00 10.00 H new ATOM 0 HE21 GLN A 42 -6.194 -16.322 -0.541 1.00 10.00 H new ATOM 0 HE22 GLN A 42 -5.392 -17.218 -1.836 1.00 10.00 H new ATOM 695 N LEU A 43 -2.807 -10.385 -0.494 1.00 10.00 N ATOM 696 CA LEU A 43 -1.705 -9.456 -0.218 1.00 10.00 C ATOM 697 C LEU A 43 -2.164 -8.298 0.671 1.00 10.00 C ATOM 698 O LEU A 43 -1.410 -7.832 1.520 1.00 10.00 O ATOM 699 CB LEU A 43 -1.146 -8.911 -1.546 1.00 10.00 C ATOM 700 CG LEU A 43 0.028 -7.930 -1.400 1.00 10.00 C ATOM 701 CD1 LEU A 43 1.182 -8.479 -0.565 1.00 10.00 C ATOM 702 CD2 LEU A 43 0.567 -7.544 -2.778 1.00 10.00 C ATOM 0 H LEU A 43 -3.071 -10.430 -1.478 1.00 10.00 H new ATOM 0 HA LEU A 43 -0.924 -9.998 0.315 1.00 10.00 H new ATOM 0 HB2 LEU A 43 -0.824 -9.752 -2.160 1.00 10.00 H new ATOM 0 HB3 LEU A 43 -1.952 -8.413 -2.085 1.00 10.00 H new ATOM 0 HG LEU A 43 -0.373 -7.062 -0.877 1.00 10.00 H new ATOM 0 HD11 LEU A 43 1.975 -7.733 -0.505 1.00 10.00 H new ATOM 0 HD12 LEU A 43 0.826 -8.712 0.439 1.00 10.00 H new ATOM 0 HD13 LEU A 43 1.570 -9.384 -1.032 1.00 10.00 H new ATOM 0 HD21 LEU A 43 1.398 -6.849 -2.662 1.00 10.00 H new ATOM 0 HD22 LEU A 43 0.912 -8.438 -3.297 1.00 10.00 H new ATOM 0 HD23 LEU A 43 -0.224 -7.070 -3.358 1.00 10.00 H new ATOM 714 N LEU A 44 -3.411 -7.861 0.496 1.00 10.00 N ATOM 715 CA LEU A 44 -3.957 -6.729 1.255 1.00 10.00 C ATOM 716 C LEU A 44 -4.000 -7.045 2.752 1.00 10.00 C ATOM 717 O LEU A 44 -3.353 -6.389 3.564 1.00 10.00 O ATOM 718 CB LEU A 44 -5.352 -6.391 0.711 1.00 10.00 C ATOM 719 CG LEU A 44 -5.947 -5.025 1.107 1.00 10.00 C ATOM 720 CD1 LEU A 44 -7.113 -5.184 2.072 1.00 10.00 C ATOM 721 CD2 LEU A 44 -4.977 -3.991 1.686 1.00 10.00 C ATOM 0 H LEU A 44 -4.067 -8.274 -0.167 1.00 10.00 H new ATOM 0 HA LEU A 44 -3.309 -5.861 1.133 1.00 10.00 H new ATOM 0 HB2 LEU A 44 -5.312 -6.440 -0.377 1.00 10.00 H new ATOM 0 HB3 LEU A 44 -6.041 -7.169 1.040 1.00 10.00 H new ATOM 0 HG LEU A 44 -6.269 -4.624 0.146 1.00 10.00 H new ATOM 0 HD11 LEU A 44 -7.508 -4.202 2.330 1.00 10.00 H new ATOM 0 HD12 LEU A 44 -7.896 -5.778 1.601 1.00 10.00 H new ATOM 0 HD13 LEU A 44 -6.771 -5.686 2.977 1.00 10.00 H new ATOM 0 HD21 LEU A 44 -5.520 -3.076 1.923 1.00 10.00 H new ATOM 0 HD22 LEU A 44 -4.521 -4.388 2.593 1.00 10.00 H new ATOM 0 HD23 LEU A 44 -4.199 -3.772 0.955 1.00 10.00 H new ATOM 733 N GLN A 45 -4.693 -8.128 3.089 1.00 10.00 N ATOM 734 CA GLN A 45 -4.755 -8.672 4.454 1.00 10.00 C ATOM 735 C GLN A 45 -3.369 -8.996 5.049 1.00 10.00 C ATOM 736 O GLN A 45 -3.174 -8.854 6.257 1.00 10.00 O ATOM 737 CB GLN A 45 -5.660 -9.914 4.469 1.00 10.00 C ATOM 738 CG GLN A 45 -7.142 -9.543 4.289 1.00 10.00 C ATOM 739 CD GLN A 45 -8.007 -10.781 4.072 1.00 10.00 C ATOM 740 OE1 GLN A 45 -8.638 -11.312 4.978 1.00 10.00 O ATOM 741 NE2 GLN A 45 -8.061 -11.289 2.859 1.00 10.00 N ATOM 0 H GLN A 45 -5.238 -8.666 2.415 1.00 10.00 H new ATOM 0 HA GLN A 45 -5.176 -7.895 5.092 1.00 10.00 H new ATOM 0 HB2 GLN A 45 -5.356 -10.595 3.674 1.00 10.00 H new ATOM 0 HB3 GLN A 45 -5.530 -10.447 5.411 1.00 10.00 H new ATOM 0 HG2 GLN A 45 -7.492 -9.003 5.169 1.00 10.00 H new ATOM 0 HG3 GLN A 45 -7.249 -8.870 3.438 1.00 10.00 H new ATOM 0 HE21 GLN A 45 -7.538 -10.852 2.100 1.00 10.00 H new ATOM 0 HE22 GLN A 45 -8.625 -12.119 2.678 1.00 10.00 H new ATOM 750 N GLN A 46 -2.386 -9.400 4.237 1.00 10.00 N ATOM 751 CA GLN A 46 -0.998 -9.605 4.679 1.00 10.00 C ATOM 752 C GLN A 46 -0.248 -8.297 4.964 1.00 10.00 C ATOM 753 O GLN A 46 0.471 -8.217 5.961 1.00 10.00 O ATOM 754 CB GLN A 46 -0.256 -10.400 3.601 1.00 10.00 C ATOM 755 CG GLN A 46 -0.553 -11.899 3.734 1.00 10.00 C ATOM 756 CD GLN A 46 0.099 -12.705 2.616 1.00 10.00 C ATOM 757 OE1 GLN A 46 1.188 -13.252 2.747 1.00 10.00 O ATOM 758 NE2 GLN A 46 -0.543 -12.800 1.472 1.00 10.00 N ATOM 0 H GLN A 46 -2.530 -9.596 3.246 1.00 10.00 H new ATOM 0 HA GLN A 46 -1.032 -10.150 5.623 1.00 10.00 H new ATOM 0 HB2 GLN A 46 -0.556 -10.051 2.613 1.00 10.00 H new ATOM 0 HB3 GLN A 46 0.817 -10.227 3.688 1.00 10.00 H new ATOM 0 HG2 GLN A 46 -0.193 -12.257 4.698 1.00 10.00 H new ATOM 0 HG3 GLN A 46 -1.631 -12.059 3.717 1.00 10.00 H new ATOM 0 HE21 GLN A 46 -1.450 -12.347 1.357 1.00 10.00 H new ATOM 0 HE22 GLN A 46 -0.134 -13.327 0.700 1.00 10.00 H new ATOM 767 N ILE A 47 -0.428 -7.261 4.143 1.00 10.00 N ATOM 768 CA ILE A 47 0.077 -5.908 4.412 1.00 10.00 C ATOM 769 C ILE A 47 -0.556 -5.341 5.688 1.00 10.00 C ATOM 770 O ILE A 47 0.153 -4.770 6.513 1.00 10.00 O ATOM 771 CB ILE A 47 -0.130 -5.008 3.175 1.00 10.00 C ATOM 772 CG1 ILE A 47 0.912 -5.423 2.110 1.00 10.00 C ATOM 773 CG2 ILE A 47 0.004 -3.514 3.526 1.00 10.00 C ATOM 774 CD1 ILE A 47 0.653 -4.810 0.736 1.00 10.00 C ATOM 0 H ILE A 47 -0.935 -7.336 3.261 1.00 10.00 H new ATOM 0 HA ILE A 47 1.151 -5.946 4.595 1.00 10.00 H new ATOM 0 HB ILE A 47 -1.141 -5.142 2.790 1.00 10.00 H new ATOM 0 HG12 ILE A 47 1.905 -5.128 2.450 1.00 10.00 H new ATOM 0 HG13 ILE A 47 0.916 -6.509 2.020 1.00 10.00 H new ATOM 0 HG21 ILE A 47 -0.148 -2.914 2.629 1.00 10.00 H new ATOM 0 HG22 ILE A 47 -0.744 -3.247 4.272 1.00 10.00 H new ATOM 0 HG23 ILE A 47 1.000 -3.322 3.926 1.00 10.00 H new ATOM 0 HD11 ILE A 47 1.421 -5.143 0.038 1.00 10.00 H new ATOM 0 HD12 ILE A 47 -0.326 -5.126 0.376 1.00 10.00 H new ATOM 0 HD13 ILE A 47 0.679 -3.723 0.812 1.00 10.00 H new ATOM 786 N SER A 48 -1.854 -5.562 5.912 1.00 10.00 N ATOM 787 CA SER A 48 -2.555 -5.117 7.133 1.00 10.00 C ATOM 788 C SER A 48 -1.987 -5.759 8.408 1.00 10.00 C ATOM 789 O SER A 48 -1.902 -5.110 9.451 1.00 10.00 O ATOM 790 CB SER A 48 -4.056 -5.423 7.050 1.00 10.00 C ATOM 791 OG SER A 48 -4.668 -4.740 5.968 1.00 10.00 O ATOM 0 H SER A 48 -2.456 -6.056 5.253 1.00 10.00 H new ATOM 0 HA SER A 48 -2.398 -4.040 7.193 1.00 10.00 H new ATOM 0 HB2 SER A 48 -4.203 -6.497 6.934 1.00 10.00 H new ATOM 0 HB3 SER A 48 -4.539 -5.134 7.983 1.00 10.00 H new ATOM 0 HG SER A 48 -4.377 -5.140 5.122 1.00 10.00 H new ATOM 797 N GLN A 49 -1.550 -7.019 8.320 1.00 10.00 N ATOM 798 CA GLN A 49 -0.888 -7.765 9.402 1.00 10.00 C ATOM 799 C GLN A 49 0.555 -7.304 9.705 1.00 10.00 C ATOM 800 O GLN A 49 1.099 -7.671 10.750 1.00 10.00 O ATOM 801 CB GLN A 49 -0.925 -9.263 9.040 1.00 10.00 C ATOM 802 CG GLN A 49 -2.297 -9.876 9.358 1.00 10.00 C ATOM 803 CD GLN A 49 -2.419 -11.292 8.805 1.00 10.00 C ATOM 804 OE1 GLN A 49 -2.120 -12.283 9.459 1.00 10.00 O ATOM 805 NE2 GLN A 49 -2.860 -11.438 7.574 1.00 10.00 N ATOM 0 H GLN A 49 -1.649 -7.569 7.466 1.00 10.00 H new ATOM 0 HA GLN A 49 -1.436 -7.567 10.323 1.00 10.00 H new ATOM 0 HB2 GLN A 49 -0.704 -9.390 7.980 1.00 10.00 H new ATOM 0 HB3 GLN A 49 -0.150 -9.793 9.593 1.00 10.00 H new ATOM 0 HG2 GLN A 49 -2.448 -9.892 10.437 1.00 10.00 H new ATOM 0 HG3 GLN A 49 -3.083 -9.250 8.935 1.00 10.00 H new ATOM 0 HE21 GLN A 49 -3.111 -10.618 7.022 1.00 10.00 H new ATOM 0 HE22 GLN A 49 -2.950 -12.371 7.172 1.00 10.00 H new ATOM 814 N HIS A 50 1.174 -6.496 8.834 1.00 10.00 N ATOM 815 CA HIS A 50 2.593 -6.107 8.902 1.00 10.00 C ATOM 816 C HIS A 50 2.822 -4.632 8.501 1.00 10.00 C ATOM 817 O HIS A 50 3.871 -4.282 7.959 1.00 10.00 O ATOM 818 CB HIS A 50 3.417 -7.065 8.018 1.00 10.00 C ATOM 819 CG HIS A 50 3.241 -8.530 8.333 1.00 10.00 C ATOM 820 ND1 HIS A 50 2.432 -9.406 7.649 1.00 10.00 N ATOM 821 CD2 HIS A 50 3.837 -9.236 9.344 1.00 10.00 C ATOM 822 CE1 HIS A 50 2.537 -10.615 8.223 1.00 10.00 C ATOM 823 NE2 HIS A 50 3.390 -10.564 9.263 1.00 10.00 N ATOM 0 H HIS A 50 0.689 -6.082 8.038 1.00 10.00 H new ATOM 0 HA HIS A 50 2.924 -6.188 9.937 1.00 10.00 H new ATOM 0 HB2 HIS A 50 3.146 -6.897 6.976 1.00 10.00 H new ATOM 0 HB3 HIS A 50 4.472 -6.811 8.118 1.00 10.00 H new ATOM 0 HD1 HIS A 50 1.851 -9.176 6.843 1.00 10.00 H new ATOM 0 HD2 HIS A 50 4.528 -8.841 10.074 1.00 10.00 H new ATOM 0 HE1 HIS A 50 2.013 -11.501 7.897 1.00 10.00 H new ATOM 831 N GLN A 51 1.830 -3.758 8.709 1.00 10.00 N ATOM 832 CA GLN A 51 1.748 -2.447 8.053 1.00 10.00 C ATOM 833 C GLN A 51 2.915 -1.492 8.368 1.00 10.00 C ATOM 834 O GLN A 51 3.298 -0.688 7.519 1.00 10.00 O ATOM 835 CB GLN A 51 0.382 -1.820 8.381 1.00 10.00 C ATOM 836 CG GLN A 51 -0.046 -0.817 7.303 1.00 10.00 C ATOM 837 CD GLN A 51 -1.437 -0.245 7.574 1.00 10.00 C ATOM 838 OE1 GLN A 51 -2.441 -0.948 7.588 1.00 10.00 O ATOM 839 NE2 GLN A 51 -1.561 1.046 7.804 1.00 10.00 N ATOM 0 H GLN A 51 1.053 -3.943 9.344 1.00 10.00 H new ATOM 0 HA GLN A 51 1.841 -2.614 6.980 1.00 10.00 H new ATOM 0 HB2 GLN A 51 -0.369 -2.605 8.468 1.00 10.00 H new ATOM 0 HB3 GLN A 51 0.433 -1.318 9.347 1.00 10.00 H new ATOM 0 HG2 GLN A 51 0.678 -0.003 7.257 1.00 10.00 H new ATOM 0 HG3 GLN A 51 -0.038 -1.306 6.329 1.00 10.00 H new ATOM 0 HE21 GLN A 51 -0.737 1.647 7.796 1.00 10.00 H new ATOM 0 HE22 GLN A 51 -2.481 1.445 7.990 1.00 10.00 H new ATOM 848 N GLU A 52 3.546 -1.602 9.541 1.00 10.00 N ATOM 849 CA GLU A 52 4.774 -0.873 9.863 1.00 10.00 C ATOM 850 C GLU A 52 5.942 -1.260 8.934 1.00 10.00 C ATOM 851 O GLU A 52 6.683 -0.388 8.480 1.00 10.00 O ATOM 852 CB GLU A 52 5.112 -1.132 11.339 1.00 10.00 C ATOM 853 CG GLU A 52 6.248 -0.230 11.822 1.00 10.00 C ATOM 854 CD GLU A 52 6.492 -0.393 13.334 1.00 10.00 C ATOM 855 OE1 GLU A 52 7.292 -1.273 13.736 1.00 10.00 O ATOM 856 OE2 GLU A 52 5.891 0.363 14.138 1.00 10.00 O ATOM 0 H GLU A 52 3.217 -2.203 10.297 1.00 10.00 H new ATOM 0 HA GLU A 52 4.613 0.193 9.702 1.00 10.00 H new ATOM 0 HB2 GLU A 52 4.226 -0.962 11.951 1.00 10.00 H new ATOM 0 HB3 GLU A 52 5.395 -2.176 11.470 1.00 10.00 H new ATOM 0 HG2 GLU A 52 7.161 -0.469 11.277 1.00 10.00 H new ATOM 0 HG3 GLU A 52 6.008 0.810 11.601 1.00 10.00 H new ATOM 863 N HIS A 53 6.074 -2.547 8.592 1.00 10.00 N ATOM 864 CA HIS A 53 7.082 -3.063 7.655 1.00 10.00 C ATOM 865 C HIS A 53 6.767 -2.686 6.200 1.00 10.00 C ATOM 866 O HIS A 53 7.683 -2.392 5.430 1.00 10.00 O ATOM 867 CB HIS A 53 7.211 -4.586 7.799 1.00 10.00 C ATOM 868 CG HIS A 53 7.521 -5.033 9.207 1.00 10.00 C ATOM 869 ND1 HIS A 53 8.770 -5.136 9.777 1.00 10.00 N ATOM 870 CD2 HIS A 53 6.614 -5.429 10.154 1.00 10.00 C ATOM 871 CE1 HIS A 53 8.622 -5.585 11.035 1.00 10.00 C ATOM 872 NE2 HIS A 53 7.319 -5.779 11.313 1.00 10.00 N ATOM 0 H HIS A 53 5.469 -3.277 8.968 1.00 10.00 H new ATOM 0 HA HIS A 53 8.034 -2.597 7.910 1.00 10.00 H new ATOM 0 HB2 HIS A 53 6.282 -5.054 7.474 1.00 10.00 H new ATOM 0 HB3 HIS A 53 7.997 -4.941 7.132 1.00 10.00 H new ATOM 0 HD2 HIS A 53 5.542 -5.465 10.029 1.00 10.00 H new ATOM 0 HE1 HIS A 53 9.433 -5.765 11.725 1.00 10.00 H new ATOM 0 HE2 HIS A 53 6.924 -6.114 12.192 1.00 10.00 H new ATOM 880 N PHE A 54 5.481 -2.612 5.830 1.00 10.00 N ATOM 881 CA PHE A 54 5.054 -2.002 4.566 1.00 10.00 C ATOM 882 C PHE A 54 5.471 -0.530 4.502 1.00 10.00 C ATOM 883 O PHE A 54 6.076 -0.137 3.510 1.00 10.00 O ATOM 884 CB PHE A 54 3.541 -2.177 4.375 1.00 10.00 C ATOM 885 CG PHE A 54 2.985 -1.561 3.103 1.00 10.00 C ATOM 886 CD1 PHE A 54 3.247 -2.155 1.853 1.00 10.00 C ATOM 887 CD2 PHE A 54 2.179 -0.406 3.168 1.00 10.00 C ATOM 888 CE1 PHE A 54 2.712 -1.595 0.677 1.00 10.00 C ATOM 889 CE2 PHE A 54 1.636 0.144 1.992 1.00 10.00 C ATOM 890 CZ PHE A 54 1.905 -0.447 0.747 1.00 10.00 C ATOM 0 H PHE A 54 4.712 -2.972 6.396 1.00 10.00 H new ATOM 0 HA PHE A 54 5.554 -2.513 3.743 1.00 10.00 H new ATOM 0 HB2 PHE A 54 3.309 -3.242 4.378 1.00 10.00 H new ATOM 0 HB3 PHE A 54 3.028 -1.737 5.230 1.00 10.00 H new ATOM 0 HD1 PHE A 54 3.860 -3.042 1.796 1.00 10.00 H new ATOM 0 HD2 PHE A 54 1.978 0.058 4.122 1.00 10.00 H new ATOM 0 HE1 PHE A 54 2.922 -2.049 -0.280 1.00 10.00 H new ATOM 0 HE2 PHE A 54 1.011 1.023 2.047 1.00 10.00 H new ATOM 0 HZ PHE A 54 1.492 -0.020 -0.155 1.00 10.00 H new ATOM 900 N ILE A 55 5.274 0.262 5.563 1.00 10.00 N ATOM 901 CA ILE A 55 5.786 1.644 5.648 1.00 10.00 C ATOM 902 C ILE A 55 7.321 1.702 5.502 1.00 10.00 C ATOM 903 O ILE A 55 7.815 2.587 4.806 1.00 10.00 O ATOM 904 CB ILE A 55 5.222 2.385 6.872 1.00 10.00 C ATOM 905 CG1 ILE A 55 3.716 2.636 6.626 1.00 10.00 C ATOM 906 CG2 ILE A 55 5.955 3.712 7.164 1.00 10.00 C ATOM 907 CD1 ILE A 55 2.968 3.119 7.865 1.00 10.00 C ATOM 0 H ILE A 55 4.755 -0.033 6.390 1.00 10.00 H new ATOM 0 HA ILE A 55 5.411 2.200 4.789 1.00 10.00 H new ATOM 0 HB ILE A 55 5.374 1.763 7.754 1.00 10.00 H new ATOM 0 HG12 ILE A 55 3.604 3.375 5.833 1.00 10.00 H new ATOM 0 HG13 ILE A 55 3.256 1.714 6.270 1.00 10.00 H new ATOM 0 HG21 ILE A 55 5.511 4.188 8.039 1.00 10.00 H new ATOM 0 HG22 ILE A 55 7.009 3.511 7.356 1.00 10.00 H new ATOM 0 HG23 ILE A 55 5.863 4.375 6.304 1.00 10.00 H new ATOM 0 HD11 ILE A 55 1.918 3.274 7.618 1.00 10.00 H new ATOM 0 HD12 ILE A 55 3.049 2.371 8.654 1.00 10.00 H new ATOM 0 HD13 ILE A 55 3.402 4.057 8.209 1.00 10.00 H new ATOM 919 N GLN A 56 8.087 0.734 6.030 1.00 10.00 N ATOM 920 CA GLN A 56 9.548 0.673 5.807 1.00 10.00 C ATOM 921 C GLN A 56 9.957 0.418 4.337 1.00 10.00 C ATOM 922 O GLN A 56 11.132 0.582 3.997 1.00 10.00 O ATOM 923 CB GLN A 56 10.247 -0.357 6.722 1.00 10.00 C ATOM 924 CG GLN A 56 9.991 -0.249 8.234 1.00 10.00 C ATOM 925 CD GLN A 56 9.860 1.180 8.761 1.00 10.00 C ATOM 926 OE1 GLN A 56 10.815 1.942 8.829 1.00 10.00 O ATOM 927 NE2 GLN A 56 8.674 1.592 9.155 1.00 10.00 N ATOM 0 H GLN A 56 7.723 -0.019 6.615 1.00 10.00 H new ATOM 0 HA GLN A 56 9.891 1.674 6.069 1.00 10.00 H new ATOM 0 HB2 GLN A 56 9.945 -1.353 6.400 1.00 10.00 H new ATOM 0 HB3 GLN A 56 11.322 -0.280 6.556 1.00 10.00 H new ATOM 0 HG2 GLN A 56 9.079 -0.795 8.474 1.00 10.00 H new ATOM 0 HG3 GLN A 56 10.806 -0.743 8.763 1.00 10.00 H new ATOM 0 HE21 GLN A 56 7.872 0.964 9.102 1.00 10.00 H new ATOM 0 HE22 GLN A 56 8.556 2.540 9.513 1.00 10.00 H new ATOM 936 N MET A 57 9.021 0.033 3.460 1.00 10.00 N ATOM 937 CA MET A 57 9.191 -0.003 1.998 1.00 10.00 C ATOM 938 C MET A 57 8.593 1.261 1.356 1.00 10.00 C ATOM 939 O MET A 57 9.286 2.034 0.699 1.00 10.00 O ATOM 940 CB MET A 57 8.501 -1.260 1.424 1.00 10.00 C ATOM 941 CG MET A 57 9.095 -2.575 1.939 1.00 10.00 C ATOM 942 SD MET A 57 8.541 -4.065 1.057 1.00 10.00 S ATOM 943 CE MET A 57 6.767 -4.060 1.428 1.00 10.00 C ATOM 0 H MET A 57 8.094 -0.272 3.756 1.00 10.00 H new ATOM 0 HA MET A 57 10.256 -0.039 1.769 1.00 10.00 H new ATOM 0 HB2 MET A 57 7.440 -1.228 1.673 1.00 10.00 H new ATOM 0 HB3 MET A 57 8.574 -1.239 0.337 1.00 10.00 H new ATOM 0 HG2 MET A 57 10.181 -2.516 1.874 1.00 10.00 H new ATOM 0 HG3 MET A 57 8.844 -2.681 2.994 1.00 10.00 H new ATOM 0 HE1 MET A 57 6.290 -4.909 0.937 1.00 10.00 H new ATOM 0 HE2 MET A 57 6.620 -4.135 2.506 1.00 10.00 H new ATOM 0 HE3 MET A 57 6.322 -3.134 1.065 1.00 10.00 H new ATOM 953 N LEU A 58 7.301 1.493 1.579 1.00 10.00 N ATOM 954 CA LEU A 58 6.454 2.576 1.084 1.00 10.00 C ATOM 955 C LEU A 58 7.023 3.992 1.305 1.00 10.00 C ATOM 956 O LEU A 58 6.879 4.859 0.442 1.00 10.00 O ATOM 957 CB LEU A 58 5.117 2.275 1.768 1.00 10.00 C ATOM 958 CG LEU A 58 3.942 3.233 1.657 1.00 10.00 C ATOM 959 CD1 LEU A 58 4.037 4.359 2.694 1.00 10.00 C ATOM 960 CD2 LEU A 58 3.713 3.730 0.231 1.00 10.00 C ATOM 0 H LEU A 58 6.766 0.860 2.173 1.00 10.00 H new ATOM 0 HA LEU A 58 6.365 2.599 -0.002 1.00 10.00 H new ATOM 0 HB2 LEU A 58 4.777 1.310 1.392 1.00 10.00 H new ATOM 0 HB3 LEU A 58 5.325 2.148 2.830 1.00 10.00 H new ATOM 0 HG LEU A 58 3.042 2.669 1.899 1.00 10.00 H new ATOM 0 HD11 LEU A 58 3.181 5.026 2.587 1.00 10.00 H new ATOM 0 HD12 LEU A 58 4.040 3.931 3.696 1.00 10.00 H new ATOM 0 HD13 LEU A 58 4.957 4.922 2.537 1.00 10.00 H new ATOM 0 HD21 LEU A 58 2.861 4.410 0.215 1.00 10.00 H new ATOM 0 HD22 LEU A 58 4.602 4.254 -0.119 1.00 10.00 H new ATOM 0 HD23 LEU A 58 3.512 2.881 -0.422 1.00 10.00 H new