USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 213 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 32 GLN : amide:sc= -0.849 K(o=-0.85,f=-3.4!) USER MOD Single : A 33 GLN : amide:sc= -0.0958 K(o=-0.096,f=-1.1) USER MOD Single : A 35 SER OG : rot 63:sc= 1.28 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.443 X(o=-0.44,f=0) USER MOD Single : A 44 GLN : amide:sc= -0.417 X(o=-0.42,f=-0.15) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= -1.2 K(o=-1.2,f=-2.8!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 230 N ARG A 29 4.397 1.166 -7.572 1.00 0.00 N ATOM 231 CA ARG A 29 5.587 2.001 -7.434 1.00 0.00 C ATOM 232 C ARG A 29 6.349 1.666 -6.157 1.00 0.00 C ATOM 233 O ARG A 29 7.578 1.604 -6.152 1.00 0.00 O ATOM 234 CB ARG A 29 5.198 3.481 -7.437 1.00 0.00 C ATOM 235 CG ARG A 29 6.270 4.392 -8.014 1.00 0.00 C ATOM 236 CD ARG A 29 5.915 4.852 -9.420 1.00 0.00 C ATOM 237 NE ARG A 29 7.103 5.074 -10.240 1.00 0.00 N ATOM 238 CZ ARG A 29 7.873 6.156 -10.150 1.00 0.00 C ATOM 239 NH1 ARG A 29 7.585 7.115 -9.278 1.00 0.00 N ATOM 240 NH2 ARG A 29 8.936 6.280 -10.934 1.00 0.00 N ATOM 0 HA ARG A 29 6.239 1.800 -8.284 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.280 3.605 -8.011 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.980 3.793 -6.416 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.397 5.260 -7.368 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.224 3.866 -8.033 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.280 4.105 -9.896 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.336 5.774 -9.364 1.00 0.00 H new ATOM 0 HE ARG A 29 7.357 4.359 -10.921 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.770 7.025 -8.672 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.179 7.942 -9.214 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.163 5.546 -11.605 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.526 7.109 -10.865 1.00 0.00 H new ATOM 254 N ARG A 30 5.609 1.457 -5.076 1.00 0.00 N ATOM 255 CA ARG A 30 6.211 1.133 -3.786 1.00 0.00 C ATOM 256 C ARG A 30 6.600 -0.342 -3.708 1.00 0.00 C ATOM 257 O ARG A 30 7.465 -0.720 -2.920 1.00 0.00 O ATOM 258 CB ARG A 30 5.252 1.485 -2.648 1.00 0.00 C ATOM 259 CG ARG A 30 5.533 2.840 -2.016 1.00 0.00 C ATOM 260 CD ARG A 30 6.319 2.701 -0.723 1.00 0.00 C ATOM 261 NE ARG A 30 6.102 3.835 0.173 1.00 0.00 N ATOM 262 CZ ARG A 30 6.910 4.149 1.182 1.00 0.00 C ATOM 263 NH1 ARG A 30 7.990 3.417 1.429 1.00 0.00 N ATOM 264 NH2 ARG A 30 6.638 5.198 1.947 1.00 0.00 N ATOM 0 H ARG A 30 4.590 1.506 -5.065 1.00 0.00 H new ATOM 0 HA ARG A 30 7.119 1.727 -3.684 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.230 1.475 -3.028 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.314 0.714 -1.880 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.091 3.461 -2.717 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.591 3.352 -1.817 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.028 1.779 -0.219 1.00 0.00 H new ATOM 0 HD3 ARG A 30 7.381 2.617 -0.952 1.00 0.00 H new ATOM 0 HE ARG A 30 5.282 4.421 0.015 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.204 2.609 0.844 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.606 3.662 2.204 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.810 5.763 1.761 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.257 5.439 2.721 1.00 0.00 H new ATOM 278 N ARG A 31 5.952 -1.171 -4.521 1.00 0.00 N ATOM 279 CA ARG A 31 6.229 -2.604 -4.531 1.00 0.00 C ATOM 280 C ARG A 31 7.694 -2.875 -4.846 1.00 0.00 C ATOM 281 O ARG A 31 8.330 -3.720 -4.216 1.00 0.00 O ATOM 282 CB ARG A 31 5.341 -3.305 -5.563 1.00 0.00 C ATOM 283 CG ARG A 31 4.338 -4.269 -4.950 1.00 0.00 C ATOM 284 CD ARG A 31 3.257 -4.658 -5.944 1.00 0.00 C ATOM 285 NE ARG A 31 2.996 -6.095 -5.935 1.00 0.00 N ATOM 286 CZ ARG A 31 1.911 -6.656 -6.462 1.00 0.00 C ATOM 287 NH1 ARG A 31 0.984 -5.906 -7.045 1.00 0.00 N ATOM 288 NH2 ARG A 31 1.751 -7.971 -6.407 1.00 0.00 N ATOM 0 H ARG A 31 5.232 -0.876 -5.181 1.00 0.00 H new ATOM 0 HA ARG A 31 6.010 -2.997 -3.538 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.803 -2.552 -6.138 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.974 -3.850 -6.264 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.856 -5.164 -4.606 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.880 -3.810 -4.074 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.338 -4.121 -5.708 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.558 -4.351 -6.946 1.00 0.00 H new ATOM 0 HE ARG A 31 3.687 -6.705 -5.498 1.00 0.00 H new ATOM 0 HH11 ARG A 31 1.101 -4.894 -7.091 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.154 -6.342 -7.447 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.460 -8.553 -5.961 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.919 -8.401 -6.811 1.00 0.00 H new ATOM 302 N GLN A 32 8.220 -2.157 -5.827 1.00 0.00 N ATOM 303 CA GLN A 32 9.611 -2.323 -6.231 1.00 0.00 C ATOM 304 C GLN A 32 10.559 -1.921 -5.107 1.00 0.00 C ATOM 305 O GLN A 32 11.563 -2.588 -4.859 1.00 0.00 O ATOM 306 CB GLN A 32 9.904 -1.492 -7.482 1.00 0.00 C ATOM 307 CG GLN A 32 9.376 -2.116 -8.764 1.00 0.00 C ATOM 308 CD GLN A 32 10.139 -3.364 -9.162 1.00 0.00 C ATOM 309 OE1 GLN A 32 10.133 -4.365 -8.446 1.00 0.00 O ATOM 310 NE2 GLN A 32 10.804 -3.309 -10.311 1.00 0.00 N ATOM 0 H GLN A 32 7.706 -1.454 -6.359 1.00 0.00 H new ATOM 0 HA GLN A 32 9.772 -3.377 -6.456 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.464 -0.502 -7.362 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.981 -1.353 -7.572 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.322 -2.364 -8.636 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.436 -1.385 -9.571 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.781 -2.458 -10.873 1.00 0.00 H new ATOM 0 HE22 GLN A 32 11.337 -4.118 -10.631 1.00 0.00 H new ATOM 319 N GLN A 33 10.235 -0.823 -4.434 1.00 0.00 N ATOM 320 CA GLN A 33 11.062 -0.324 -3.341 1.00 0.00 C ATOM 321 C GLN A 33 10.883 -1.159 -2.075 1.00 0.00 C ATOM 322 O GLN A 33 11.858 -1.489 -1.401 1.00 0.00 O ATOM 323 CB GLN A 33 10.724 1.139 -3.047 1.00 0.00 C ATOM 324 CG GLN A 33 11.251 2.107 -4.094 1.00 0.00 C ATOM 325 CD GLN A 33 10.257 3.203 -4.426 1.00 0.00 C ATOM 326 OE1 GLN A 33 9.362 3.505 -3.638 1.00 0.00 O ATOM 327 NE2 GLN A 33 10.411 3.805 -5.600 1.00 0.00 N ATOM 0 H GLN A 33 9.406 -0.261 -4.626 1.00 0.00 H new ATOM 0 HA GLN A 33 12.103 -0.401 -3.654 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.642 1.246 -2.977 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.135 1.410 -2.074 1.00 0.00 H new ATOM 0 HG2 GLN A 33 12.176 2.557 -3.735 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.496 1.556 -5.002 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.168 3.522 -6.223 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.773 4.550 -5.879 1.00 0.00 H new ATOM 336 N LEU A 34 9.638 -1.490 -1.750 1.00 0.00 N ATOM 337 CA LEU A 34 9.346 -2.275 -0.554 1.00 0.00 C ATOM 338 C LEU A 34 9.949 -3.670 -0.649 1.00 0.00 C ATOM 339 O LEU A 34 10.484 -4.192 0.329 1.00 0.00 O ATOM 340 CB LEU A 34 7.836 -2.365 -0.331 1.00 0.00 C ATOM 341 CG LEU A 34 7.273 -1.346 0.661 1.00 0.00 C ATOM 342 CD1 LEU A 34 5.791 -1.124 0.414 1.00 0.00 C ATOM 343 CD2 LEU A 34 7.515 -1.805 2.090 1.00 0.00 C ATOM 0 H LEU A 34 8.817 -1.228 -2.295 1.00 0.00 H new ATOM 0 HA LEU A 34 9.799 -1.768 0.298 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.333 -2.235 -1.289 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.594 -3.367 0.022 1.00 0.00 H new ATOM 0 HG LEU A 34 7.790 -0.398 0.513 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.408 -0.396 1.129 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.643 -0.750 -0.599 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.257 -2.067 0.534 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.108 -1.068 2.783 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.025 -2.765 2.252 1.00 0.00 H new ATOM 0 HD23 LEU A 34 8.586 -1.911 2.262 1.00 0.00 H new ATOM 355 N SER A 35 9.864 -4.269 -1.828 1.00 0.00 N ATOM 356 CA SER A 35 10.405 -5.604 -2.040 1.00 0.00 C ATOM 357 C SER A 35 11.925 -5.602 -1.893 1.00 0.00 C ATOM 358 O SER A 35 12.497 -6.481 -1.250 1.00 0.00 O ATOM 359 CB SER A 35 10.015 -6.121 -3.426 1.00 0.00 C ATOM 360 OG SER A 35 10.578 -7.399 -3.671 1.00 0.00 O ATOM 0 H SER A 35 9.427 -3.853 -2.650 1.00 0.00 H new ATOM 0 HA SER A 35 9.984 -6.266 -1.283 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.929 -6.177 -3.504 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.353 -5.419 -4.188 1.00 0.00 H new ATOM 0 HG SER A 35 10.222 -8.043 -3.024 1.00 0.00 H new ATOM 366 N SER A 36 12.570 -4.611 -2.501 1.00 0.00 N ATOM 367 CA SER A 36 14.025 -4.492 -2.448 1.00 0.00 C ATOM 368 C SER A 36 14.516 -4.143 -1.043 1.00 0.00 C ATOM 369 O SER A 36 15.470 -4.742 -0.545 1.00 0.00 O ATOM 370 CB SER A 36 14.503 -3.431 -3.440 1.00 0.00 C ATOM 371 OG SER A 36 15.878 -3.595 -3.741 1.00 0.00 O ATOM 0 H SER A 36 12.108 -3.877 -3.037 1.00 0.00 H new ATOM 0 HA SER A 36 14.443 -5.462 -2.718 1.00 0.00 H new ATOM 0 HB2 SER A 36 13.917 -3.496 -4.357 1.00 0.00 H new ATOM 0 HB3 SER A 36 14.335 -2.438 -3.024 1.00 0.00 H new ATOM 0 HG SER A 36 16.158 -2.905 -4.378 1.00 0.00 H new ATOM 377 N GLU A 37 13.873 -3.162 -0.417 1.00 0.00 N ATOM 378 CA GLU A 37 14.261 -2.723 0.921 1.00 0.00 C ATOM 379 C GLU A 37 14.053 -3.825 1.955 1.00 0.00 C ATOM 380 O GLU A 37 14.919 -4.072 2.794 1.00 0.00 O ATOM 381 CB GLU A 37 13.468 -1.477 1.324 1.00 0.00 C ATOM 382 CG GLU A 37 14.343 -0.311 1.753 1.00 0.00 C ATOM 383 CD GLU A 37 13.710 1.033 1.453 1.00 0.00 C ATOM 384 OE1 GLU A 37 12.488 1.177 1.670 1.00 0.00 O ATOM 385 OE2 GLU A 37 14.435 1.944 0.999 1.00 0.00 O ATOM 0 H GLU A 37 13.081 -2.656 -0.814 1.00 0.00 H new ATOM 0 HA GLU A 37 15.324 -2.481 0.892 1.00 0.00 H new ATOM 0 HB2 GLU A 37 12.847 -1.165 0.484 1.00 0.00 H new ATOM 0 HB3 GLU A 37 12.794 -1.734 2.141 1.00 0.00 H new ATOM 0 HG2 GLU A 37 14.542 -0.385 2.822 1.00 0.00 H new ATOM 0 HG3 GLU A 37 15.305 -0.377 1.245 1.00 0.00 H new ATOM 392 N LEU A 38 12.899 -4.477 1.896 1.00 0.00 N ATOM 393 CA LEU A 38 12.581 -5.545 2.838 1.00 0.00 C ATOM 394 C LEU A 38 13.152 -6.883 2.377 1.00 0.00 C ATOM 395 O LEU A 38 13.329 -7.800 3.179 1.00 0.00 O ATOM 396 CB LEU A 38 11.067 -5.656 3.021 1.00 0.00 C ATOM 397 CG LEU A 38 10.436 -4.550 3.869 1.00 0.00 C ATOM 398 CD1 LEU A 38 9.000 -4.301 3.436 1.00 0.00 C ATOM 399 CD2 LEU A 38 10.496 -4.913 5.345 1.00 0.00 C ATOM 0 H LEU A 38 12.169 -4.287 1.209 1.00 0.00 H new ATOM 0 HA LEU A 38 13.041 -5.294 3.794 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.596 -5.653 2.038 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.841 -6.619 3.480 1.00 0.00 H new ATOM 0 HG LEU A 38 11.003 -3.631 3.718 1.00 0.00 H new ATOM 0 HD11 LEU A 38 8.567 -3.511 4.050 1.00 0.00 H new ATOM 0 HD12 LEU A 38 8.983 -3.998 2.389 1.00 0.00 H new ATOM 0 HD13 LEU A 38 8.419 -5.215 3.558 1.00 0.00 H new ATOM 0 HD21 LEU A 38 10.043 -4.116 5.934 1.00 0.00 H new ATOM 0 HD22 LEU A 38 9.952 -5.843 5.513 1.00 0.00 H new ATOM 0 HD23 LEU A 38 11.536 -5.041 5.646 1.00 0.00 H new ATOM 411 N GLY A 39 13.442 -6.992 1.084 1.00 0.00 N ATOM 412 CA GLY A 39 13.991 -8.224 0.551 1.00 0.00 C ATOM 413 C GLY A 39 12.980 -9.351 0.550 1.00 0.00 C ATOM 414 O GLY A 39 13.345 -10.522 0.655 1.00 0.00 O ATOM 0 H GLY A 39 13.307 -6.250 0.397 1.00 0.00 H new ATOM 0 HA2 GLY A 39 14.341 -8.052 -0.467 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.859 -8.518 1.142 1.00 0.00 H new ATOM 418 N LEU A 40 11.705 -8.997 0.429 1.00 0.00 N ATOM 419 CA LEU A 40 10.636 -9.988 0.414 1.00 0.00 C ATOM 420 C LEU A 40 10.032 -10.112 -0.978 1.00 0.00 C ATOM 421 O LEU A 40 10.206 -9.236 -1.825 1.00 0.00 O ATOM 422 CB LEU A 40 9.540 -9.625 1.422 1.00 0.00 C ATOM 423 CG LEU A 40 9.337 -8.127 1.660 1.00 0.00 C ATOM 424 CD1 LEU A 40 8.671 -7.482 0.455 1.00 0.00 C ATOM 425 CD2 LEU A 40 8.508 -7.897 2.915 1.00 0.00 C ATOM 0 H LEU A 40 11.387 -8.032 0.340 1.00 0.00 H new ATOM 0 HA LEU A 40 11.071 -10.947 0.697 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.598 -10.052 1.078 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.775 -10.098 2.375 1.00 0.00 H new ATOM 0 HG LEU A 40 10.313 -7.664 1.802 1.00 0.00 H new ATOM 0 HD11 LEU A 40 8.534 -6.417 0.642 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.300 -7.619 -0.425 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.701 -7.948 0.283 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.373 -6.827 3.070 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.534 -8.373 2.800 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.023 -8.326 3.775 1.00 0.00 H new ATOM 437 N ASN A 41 9.317 -11.206 -1.204 1.00 0.00 N ATOM 438 CA ASN A 41 8.679 -11.448 -2.490 1.00 0.00 C ATOM 439 C ASN A 41 7.299 -10.801 -2.538 1.00 0.00 C ATOM 440 O ASN A 41 6.674 -10.573 -1.502 1.00 0.00 O ATOM 441 CB ASN A 41 8.561 -12.951 -2.749 1.00 0.00 C ATOM 442 CG ASN A 41 8.833 -13.311 -4.195 1.00 0.00 C ATOM 443 OD1 ASN A 41 9.904 -13.815 -4.532 1.00 0.00 O ATOM 444 ND2 ASN A 41 7.859 -13.055 -5.061 1.00 0.00 N ATOM 0 H ASN A 41 9.164 -11.940 -0.513 1.00 0.00 H new ATOM 0 HA ASN A 41 9.299 -11.001 -3.268 1.00 0.00 H new ATOM 0 HB2 ASN A 41 9.262 -13.484 -2.107 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.561 -13.287 -2.476 1.00 0.00 H new ATOM 0 HD21 ASN A 41 7.983 -13.277 -6.049 1.00 0.00 H new ATOM 0 HD22 ASN A 41 6.987 -12.636 -4.738 1.00 0.00 H new ATOM 451 N GLU A 42 6.829 -10.509 -3.745 1.00 0.00 N ATOM 452 CA GLU A 42 5.519 -9.892 -3.930 1.00 0.00 C ATOM 453 C GLU A 42 4.441 -10.699 -3.217 1.00 0.00 C ATOM 454 O GLU A 42 3.431 -10.153 -2.771 1.00 0.00 O ATOM 455 CB GLU A 42 5.189 -9.804 -5.416 1.00 0.00 C ATOM 456 CG GLU A 42 6.255 -9.100 -6.239 1.00 0.00 C ATOM 457 CD GLU A 42 7.134 -10.068 -7.005 1.00 0.00 C ATOM 458 OE1 GLU A 42 6.586 -10.892 -7.767 1.00 0.00 O ATOM 459 OE2 GLU A 42 8.371 -10.001 -6.845 1.00 0.00 O ATOM 0 H GLU A 42 7.335 -10.689 -4.612 1.00 0.00 H new ATOM 0 HA GLU A 42 5.549 -8.889 -3.504 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.047 -10.811 -5.808 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.242 -9.278 -5.538 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.775 -8.418 -6.941 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.877 -8.494 -5.580 1.00 0.00 H new ATOM 466 N ALA A 43 4.665 -12.004 -3.107 1.00 0.00 N ATOM 467 CA ALA A 43 3.713 -12.883 -2.437 1.00 0.00 C ATOM 468 C ALA A 43 3.514 -12.421 -1.000 1.00 0.00 C ATOM 469 O ALA A 43 2.405 -12.454 -0.468 1.00 0.00 O ATOM 470 CB ALA A 43 4.200 -14.323 -2.472 1.00 0.00 C ATOM 0 H ALA A 43 5.493 -12.475 -3.471 1.00 0.00 H new ATOM 0 HA ALA A 43 2.758 -12.836 -2.960 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.477 -14.964 -1.967 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.310 -14.645 -3.508 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.163 -14.394 -1.966 1.00 0.00 H new ATOM 476 N GLN A 44 4.600 -11.953 -0.399 1.00 0.00 N ATOM 477 CA GLN A 44 4.566 -11.432 0.960 1.00 0.00 C ATOM 478 C GLN A 44 3.996 -10.022 0.943 1.00 0.00 C ATOM 479 O GLN A 44 3.404 -9.556 1.917 1.00 0.00 O ATOM 480 CB GLN A 44 5.975 -11.403 1.542 1.00 0.00 C ATOM 481 CG GLN A 44 6.458 -12.752 2.048 1.00 0.00 C ATOM 482 CD GLN A 44 5.647 -13.255 3.227 1.00 0.00 C ATOM 483 OE1 GLN A 44 5.192 -14.399 3.240 1.00 0.00 O ATOM 484 NE2 GLN A 44 5.461 -12.399 4.226 1.00 0.00 N ATOM 0 H GLN A 44 5.521 -11.924 -0.836 1.00 0.00 H new ATOM 0 HA GLN A 44 3.939 -12.076 1.576 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.666 -11.043 0.779 1.00 0.00 H new ATOM 0 HB3 GLN A 44 6.004 -10.686 2.362 1.00 0.00 H new ATOM 0 HG2 GLN A 44 6.406 -13.480 1.238 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.506 -12.673 2.339 1.00 0.00 H new ATOM 0 HE21 GLN A 44 5.856 -11.460 4.173 1.00 0.00 H new ATOM 0 HE22 GLN A 44 4.923 -12.681 5.045 1.00 0.00 H new ATOM 493 N ILE A 45 4.192 -9.354 -0.187 1.00 0.00 N ATOM 494 CA ILE A 45 3.720 -7.993 -0.381 1.00 0.00 C ATOM 495 C ILE A 45 2.192 -7.936 -0.375 1.00 0.00 C ATOM 496 O ILE A 45 1.601 -7.014 0.186 1.00 0.00 O ATOM 497 CB ILE A 45 4.261 -7.413 -1.710 1.00 0.00 C ATOM 498 CG1 ILE A 45 5.779 -7.227 -1.620 1.00 0.00 C ATOM 499 CG2 ILE A 45 3.585 -6.095 -2.056 1.00 0.00 C ATOM 500 CD1 ILE A 45 6.200 -6.070 -0.740 1.00 0.00 C ATOM 0 H ILE A 45 4.682 -9.742 -0.993 1.00 0.00 H new ATOM 0 HA ILE A 45 4.093 -7.391 0.447 1.00 0.00 H new ATOM 0 HB ILE A 45 4.034 -8.121 -2.507 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.226 -8.144 -1.237 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.177 -7.073 -2.623 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.988 -5.715 -2.995 1.00 0.00 H new ATOM 0 HG22 ILE A 45 2.511 -6.253 -2.159 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.771 -5.371 -1.262 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.288 -6.001 -0.725 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.783 -5.143 -1.134 1.00 0.00 H new ATOM 0 HD13 ILE A 45 5.833 -6.231 0.274 1.00 0.00 H new ATOM 512 N LYS A 46 1.551 -8.932 -0.988 1.00 0.00 N ATOM 513 CA LYS A 46 0.092 -8.981 -1.029 1.00 0.00 C ATOM 514 C LYS A 46 -0.466 -8.951 0.389 1.00 0.00 C ATOM 515 O LYS A 46 -1.352 -8.160 0.708 1.00 0.00 O ATOM 516 CB LYS A 46 -0.380 -10.243 -1.756 1.00 0.00 C ATOM 517 CG LYS A 46 -1.530 -9.994 -2.719 1.00 0.00 C ATOM 518 CD LYS A 46 -2.532 -11.136 -2.698 1.00 0.00 C ATOM 519 CE LYS A 46 -3.691 -10.876 -3.646 1.00 0.00 C ATOM 520 NZ LYS A 46 -4.592 -12.056 -3.760 1.00 0.00 N ATOM 0 H LYS A 46 2.016 -9.709 -1.459 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.274 -8.111 -1.574 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.458 -10.671 -2.306 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.688 -10.984 -1.018 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.032 -9.063 -2.455 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.140 -9.870 -3.729 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.033 -12.064 -2.977 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.912 -11.270 -1.685 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.262 -10.016 -3.294 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.303 -10.619 -4.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.369 -11.837 -4.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.054 -12.870 -4.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.983 -12.286 -2.824 1.00 0.00 H new ATOM 534 N ILE A 47 0.089 -9.808 1.236 1.00 0.00 N ATOM 535 CA ILE A 47 -0.312 -9.882 2.635 1.00 0.00 C ATOM 536 C ILE A 47 0.126 -8.620 3.361 1.00 0.00 C ATOM 537 O ILE A 47 -0.587 -8.077 4.204 1.00 0.00 O ATOM 538 CB ILE A 47 0.336 -11.106 3.320 1.00 0.00 C ATOM 539 CG1 ILE A 47 -0.605 -12.311 3.261 1.00 0.00 C ATOM 540 CG2 ILE A 47 0.724 -10.796 4.764 1.00 0.00 C ATOM 541 CD1 ILE A 47 0.114 -13.631 3.088 1.00 0.00 C ATOM 0 H ILE A 47 0.824 -10.466 0.976 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.397 -9.980 2.678 1.00 0.00 H new ATOM 0 HB ILE A 47 1.249 -11.349 2.777 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -1.196 -12.346 4.176 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.304 -12.176 2.435 1.00 0.00 H new ATOM 0 HG21 ILE A 47 1.177 -11.678 5.216 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.438 -9.973 4.780 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.166 -10.516 5.328 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.615 -14.441 3.054 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.683 -13.616 2.158 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.793 -13.788 3.926 1.00 0.00 H new ATOM 553 N TRP A 48 1.323 -8.180 3.015 1.00 0.00 N ATOM 554 CA TRP A 48 1.928 -6.996 3.598 1.00 0.00 C ATOM 555 C TRP A 48 1.037 -5.783 3.393 1.00 0.00 C ATOM 556 O TRP A 48 0.732 -5.054 4.337 1.00 0.00 O ATOM 557 CB TRP A 48 3.286 -6.794 2.920 1.00 0.00 C ATOM 558 CG TRP A 48 4.089 -5.619 3.387 1.00 0.00 C ATOM 559 CD1 TRP A 48 5.227 -5.661 4.135 1.00 0.00 C ATOM 560 CD2 TRP A 48 3.851 -4.236 3.101 1.00 0.00 C ATOM 561 NE1 TRP A 48 5.709 -4.393 4.326 1.00 0.00 N ATOM 562 CE2 TRP A 48 4.882 -3.503 3.708 1.00 0.00 C ATOM 563 CE3 TRP A 48 2.871 -3.546 2.394 1.00 0.00 C ATOM 564 CZ2 TRP A 48 4.962 -2.117 3.628 1.00 0.00 C ATOM 565 CZ3 TRP A 48 2.948 -2.171 2.314 1.00 0.00 C ATOM 566 CH2 TRP A 48 3.988 -1.471 2.927 1.00 0.00 C ATOM 0 H TRP A 48 1.907 -8.638 2.316 1.00 0.00 H new ATOM 0 HA TRP A 48 2.056 -7.122 4.673 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.880 -7.696 3.068 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.122 -6.692 1.847 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.682 -6.561 4.521 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.552 -4.153 4.847 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.063 -4.079 1.915 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.765 -1.573 4.103 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.191 -1.627 1.768 1.00 0.00 H new ATOM 0 HH2 TRP A 48 4.022 -0.395 2.844 1.00 0.00 H new ATOM 577 N PHE A 49 0.617 -5.582 2.156 1.00 0.00 N ATOM 578 CA PHE A 49 -0.252 -4.461 1.824 1.00 0.00 C ATOM 579 C PHE A 49 -1.637 -4.644 2.406 1.00 0.00 C ATOM 580 O PHE A 49 -2.226 -3.707 2.945 1.00 0.00 O ATOM 581 CB PHE A 49 -0.296 -4.235 0.316 1.00 0.00 C ATOM 582 CG PHE A 49 0.827 -3.350 -0.116 1.00 0.00 C ATOM 583 CD1 PHE A 49 2.061 -3.890 -0.416 1.00 0.00 C ATOM 584 CD2 PHE A 49 0.666 -1.978 -0.160 1.00 0.00 C ATOM 585 CE1 PHE A 49 3.122 -3.081 -0.762 1.00 0.00 C ATOM 586 CE2 PHE A 49 1.728 -1.156 -0.495 1.00 0.00 C ATOM 587 CZ PHE A 49 2.959 -1.714 -0.797 1.00 0.00 C ATOM 0 H PHE A 49 0.862 -6.178 1.365 1.00 0.00 H new ATOM 0 HA PHE A 49 0.168 -3.564 2.279 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.232 -5.192 -0.203 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -1.249 -3.784 0.038 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.197 -4.961 -0.379 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -0.296 -1.544 0.069 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.079 -3.518 -1.005 1.00 0.00 H new ATOM 0 HE2 PHE A 49 1.597 -0.084 -0.521 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.791 -1.077 -1.060 1.00 0.00 H new ATOM 597 N GLN A 50 -2.153 -5.856 2.300 1.00 0.00 N ATOM 598 CA GLN A 50 -3.471 -6.153 2.824 1.00 0.00 C ATOM 599 C GLN A 50 -3.474 -6.051 4.346 1.00 0.00 C ATOM 600 O GLN A 50 -4.488 -5.701 4.951 1.00 0.00 O ATOM 601 CB GLN A 50 -3.923 -7.548 2.388 1.00 0.00 C ATOM 602 CG GLN A 50 -4.344 -7.624 0.930 1.00 0.00 C ATOM 603 CD GLN A 50 -5.620 -8.418 0.733 1.00 0.00 C ATOM 604 OE1 GLN A 50 -6.703 -7.850 0.589 1.00 0.00 O ATOM 605 NE2 GLN A 50 -5.499 -9.741 0.727 1.00 0.00 N ATOM 0 H GLN A 50 -1.681 -6.645 1.858 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.171 -5.421 2.422 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.111 -8.254 2.560 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.757 -7.863 3.015 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.485 -6.615 0.543 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.543 -8.080 0.348 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -4.582 -10.170 0.850 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.323 -10.328 0.599 1.00 0.00 H new ATOM 614 N ASN A 51 -2.333 -6.360 4.962 1.00 0.00 N ATOM 615 CA ASN A 51 -2.209 -6.301 6.414 1.00 0.00 C ATOM 616 C ASN A 51 -2.127 -4.856 6.893 1.00 0.00 C ATOM 617 O ASN A 51 -2.713 -4.496 7.914 1.00 0.00 O ATOM 618 CB ASN A 51 -0.973 -7.074 6.873 1.00 0.00 C ATOM 619 CG ASN A 51 -0.887 -7.183 8.383 1.00 0.00 C ATOM 620 OD1 ASN A 51 -1.306 -6.279 9.107 1.00 0.00 O ATOM 621 ND2 ASN A 51 -0.343 -8.294 8.867 1.00 0.00 N ATOM 0 H ASN A 51 -1.485 -6.653 4.477 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.097 -6.760 6.849 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -0.992 -8.074 6.440 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -0.078 -6.580 6.496 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -0.259 -8.424 9.875 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -0.009 -9.018 8.230 1.00 0.00 H new ATOM 628 N LYS A 52 -1.395 -4.033 6.149 1.00 0.00 N ATOM 629 CA LYS A 52 -1.235 -2.626 6.497 1.00 0.00 C ATOM 630 C LYS A 52 -2.567 -1.887 6.402 1.00 0.00 C ATOM 631 O LYS A 52 -2.839 -0.976 7.184 1.00 0.00 O ATOM 632 CB LYS A 52 -0.205 -1.967 5.577 1.00 0.00 C ATOM 633 CG LYS A 52 0.683 -0.955 6.283 1.00 0.00 C ATOM 634 CD LYS A 52 1.835 -0.512 5.396 1.00 0.00 C ATOM 635 CE LYS A 52 2.957 0.114 6.209 1.00 0.00 C ATOM 636 NZ LYS A 52 2.908 1.602 6.170 1.00 0.00 N ATOM 0 H LYS A 52 -0.903 -4.316 5.301 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.882 -2.569 7.527 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.422 -2.741 5.134 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.726 -1.471 4.758 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.090 -0.087 6.571 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.076 -1.392 7.201 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.220 -1.369 4.843 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.473 0.206 4.660 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.889 -0.224 7.243 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.918 -0.228 5.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.689 1.990 6.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.999 1.927 5.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.001 1.930 6.560 1.00 0.00 H new