USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=3 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 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.11 X(o=-0.11,f=-0.0072) USER MOD Single : A 35 SER OG : rot 48:sc= 1.17 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -1.79 K(o=-1.8,f=-4.5!) USER MOD Single : A 44 GLN : amide:sc= -0.386 X(o=-0.39,f=-0.21) 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= -0.249 K(o=-0.25,f=-2.7!) USER MOD Single : A 52 LYS NZ :NH3+ -113:sc= 0.147 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 230 N ARG A 29 4.456 1.109 -7.270 1.00 0.00 N ATOM 231 CA ARG A 29 5.563 2.016 -6.982 1.00 0.00 C ATOM 232 C ARG A 29 6.259 1.655 -5.671 1.00 0.00 C ATOM 233 O ARG A 29 7.485 1.563 -5.617 1.00 0.00 O ATOM 234 CB ARG A 29 5.061 3.460 -6.921 1.00 0.00 C ATOM 235 CG ARG A 29 6.160 4.494 -7.105 1.00 0.00 C ATOM 236 CD ARG A 29 6.565 5.121 -5.780 1.00 0.00 C ATOM 237 NE ARG A 29 7.765 5.945 -5.907 1.00 0.00 N ATOM 238 CZ ARG A 29 7.776 7.159 -6.453 1.00 0.00 C ATOM 239 NH1 ARG A 29 6.655 7.694 -6.921 1.00 0.00 N ATOM 240 NH2 ARG A 29 8.911 7.840 -6.531 1.00 0.00 N ATOM 0 HA ARG A 29 6.289 1.917 -7.789 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.304 3.606 -7.691 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.574 3.626 -5.960 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.029 4.025 -7.567 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.818 5.272 -7.787 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.745 5.731 -5.402 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.741 4.335 -5.046 1.00 0.00 H new ATOM 0 HE ARG A 29 8.646 5.568 -5.557 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.779 7.175 -6.863 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.669 8.625 -7.338 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.775 7.434 -6.173 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.920 8.770 -6.949 1.00 0.00 H new ATOM 254 N ARG A 30 5.474 1.459 -4.617 1.00 0.00 N ATOM 255 CA ARG A 30 6.026 1.116 -3.308 1.00 0.00 C ATOM 256 C ARG A 30 6.373 -0.368 -3.220 1.00 0.00 C ATOM 257 O ARG A 30 7.294 -0.758 -2.502 1.00 0.00 O ATOM 258 CB ARG A 30 5.038 1.487 -2.201 1.00 0.00 C ATOM 259 CG ARG A 30 5.706 2.042 -0.953 1.00 0.00 C ATOM 260 CD ARG A 30 4.708 2.754 -0.052 1.00 0.00 C ATOM 261 NE ARG A 30 5.174 4.082 0.340 1.00 0.00 N ATOM 262 CZ ARG A 30 5.135 5.147 -0.459 1.00 0.00 C ATOM 263 NH1 ARG A 30 4.655 5.044 -1.691 1.00 0.00 N ATOM 264 NH2 ARG A 30 5.578 6.318 -0.023 1.00 0.00 N ATOM 0 H ARG A 30 4.457 1.531 -4.641 1.00 0.00 H new ATOM 0 HA ARG A 30 6.945 1.687 -3.176 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.334 2.225 -2.586 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.458 0.604 -1.931 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.180 1.230 -0.402 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.496 2.735 -1.241 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.753 2.843 -0.569 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.533 2.153 0.841 1.00 0.00 H new ATOM 0 HE ARG A 30 5.551 4.201 1.280 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.313 4.145 -2.032 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.628 5.863 -2.298 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.948 6.403 0.924 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.549 7.134 -0.634 1.00 0.00 H new ATOM 278 N ARG A 31 5.626 -1.192 -3.947 1.00 0.00 N ATOM 279 CA ARG A 31 5.851 -2.634 -3.943 1.00 0.00 C ATOM 280 C ARG A 31 7.232 -2.979 -4.488 1.00 0.00 C ATOM 281 O ARG A 31 7.934 -3.827 -3.935 1.00 0.00 O ATOM 282 CB ARG A 31 4.774 -3.340 -4.771 1.00 0.00 C ATOM 283 CG ARG A 31 3.438 -3.465 -4.057 1.00 0.00 C ATOM 284 CD ARG A 31 2.550 -4.512 -4.712 1.00 0.00 C ATOM 285 NE ARG A 31 2.487 -4.348 -6.162 1.00 0.00 N ATOM 286 CZ ARG A 31 1.687 -5.060 -6.953 1.00 0.00 C ATOM 287 NH1 ARG A 31 0.880 -5.979 -6.439 1.00 0.00 N ATOM 288 NH2 ARG A 31 1.694 -4.850 -8.262 1.00 0.00 N ATOM 0 H ARG A 31 4.859 -0.887 -4.547 1.00 0.00 H new ATOM 0 HA ARG A 31 5.796 -2.978 -2.910 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.628 -2.793 -5.703 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.128 -4.336 -5.038 1.00 0.00 H new ATOM 0 HG2 ARG A 31 3.606 -3.731 -3.013 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.930 -2.501 -4.063 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.928 -5.507 -4.476 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.545 -4.446 -4.296 1.00 0.00 H new ATOM 0 HE ARG A 31 3.090 -3.648 -6.593 1.00 0.00 H new ATOM 0 HH11 ARG A 31 0.870 -6.143 -5.432 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.270 -6.521 -7.050 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.312 -4.144 -8.662 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.082 -5.395 -8.869 1.00 0.00 H new ATOM 302 N GLN A 32 7.615 -2.322 -5.576 1.00 0.00 N ATOM 303 CA GLN A 32 8.911 -2.565 -6.197 1.00 0.00 C ATOM 304 C GLN A 32 10.050 -2.144 -5.273 1.00 0.00 C ATOM 305 O GLN A 32 11.048 -2.853 -5.139 1.00 0.00 O ATOM 306 CB GLN A 32 9.012 -1.812 -7.525 1.00 0.00 C ATOM 307 CG GLN A 32 9.666 -2.619 -8.635 1.00 0.00 C ATOM 308 CD GLN A 32 9.585 -1.929 -9.982 1.00 0.00 C ATOM 309 OE1 GLN A 32 9.053 -2.482 -10.944 1.00 0.00 O ATOM 310 NE2 GLN A 32 10.115 -0.714 -10.058 1.00 0.00 N ATOM 0 H GLN A 32 7.047 -1.617 -6.046 1.00 0.00 H new ATOM 0 HA GLN A 32 8.999 -3.635 -6.384 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.012 -1.517 -7.843 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.581 -0.895 -7.371 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.712 -2.795 -8.383 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.185 -3.595 -8.701 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.546 -0.293 -9.235 1.00 0.00 H new ATOM 0 HE22 GLN A 32 10.091 -0.201 -10.939 1.00 0.00 H new ATOM 319 N GLN A 33 9.896 -0.985 -4.642 1.00 0.00 N ATOM 320 CA GLN A 33 10.914 -0.466 -3.736 1.00 0.00 C ATOM 321 C GLN A 33 10.902 -1.208 -2.402 1.00 0.00 C ATOM 322 O GLN A 33 11.956 -1.506 -1.840 1.00 0.00 O ATOM 323 CB GLN A 33 10.703 1.032 -3.504 1.00 0.00 C ATOM 324 CG GLN A 33 11.976 1.853 -3.631 1.00 0.00 C ATOM 325 CD GLN A 33 12.185 2.790 -2.457 1.00 0.00 C ATOM 326 OE1 GLN A 33 13.275 2.857 -1.888 1.00 0.00 O ATOM 327 NE2 GLN A 33 11.139 3.519 -2.087 1.00 0.00 N ATOM 0 H GLN A 33 9.076 -0.387 -4.741 1.00 0.00 H new ATOM 0 HA GLN A 33 11.887 -0.624 -4.202 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.969 1.402 -4.220 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.282 1.181 -2.510 1.00 0.00 H new ATOM 0 HG2 GLN A 33 12.831 1.181 -3.712 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.939 2.434 -4.553 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.254 3.432 -2.587 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.220 4.166 -1.303 1.00 0.00 H new ATOM 336 N LEU A 34 9.708 -1.501 -1.896 1.00 0.00 N ATOM 337 CA LEU A 34 9.574 -2.203 -0.624 1.00 0.00 C ATOM 338 C LEU A 34 10.155 -3.608 -0.713 1.00 0.00 C ATOM 339 O LEU A 34 10.762 -4.100 0.238 1.00 0.00 O ATOM 340 CB LEU A 34 8.105 -2.270 -0.199 1.00 0.00 C ATOM 341 CG LEU A 34 7.568 -1.009 0.481 1.00 0.00 C ATOM 342 CD1 LEU A 34 6.159 -1.245 1.001 1.00 0.00 C ATOM 343 CD2 LEU A 34 8.486 -0.577 1.615 1.00 0.00 C ATOM 0 H LEU A 34 8.823 -1.265 -2.345 1.00 0.00 H new ATOM 0 HA LEU A 34 10.133 -1.645 0.127 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.497 -2.476 -1.080 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.977 -3.113 0.480 1.00 0.00 H new ATOM 0 HG LEU A 34 7.536 -0.209 -0.259 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.792 -0.338 1.482 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.503 -1.506 0.170 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.170 -2.060 1.724 1.00 0.00 H new ATOM 0 HD21 LEU A 34 8.086 0.321 2.085 1.00 0.00 H new ATOM 0 HD22 LEU A 34 8.551 -1.375 2.354 1.00 0.00 H new ATOM 0 HD23 LEU A 34 9.480 -0.367 1.219 1.00 0.00 H new ATOM 355 N SER A 35 9.965 -4.250 -1.859 1.00 0.00 N ATOM 356 CA SER A 35 10.475 -5.599 -2.066 1.00 0.00 C ATOM 357 C SER A 35 11.994 -5.628 -1.934 1.00 0.00 C ATOM 358 O SER A 35 12.550 -6.462 -1.220 1.00 0.00 O ATOM 359 CB SER A 35 10.060 -6.118 -3.443 1.00 0.00 C ATOM 360 OG SER A 35 10.574 -7.417 -3.676 1.00 0.00 O ATOM 0 H SER A 35 9.463 -3.860 -2.657 1.00 0.00 H new ATOM 0 HA SER A 35 10.048 -6.246 -1.300 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.973 -6.136 -3.515 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.420 -5.438 -4.215 1.00 0.00 H new ATOM 0 HG SER A 35 10.387 -7.987 -2.901 1.00 0.00 H new ATOM 366 N SER A 36 12.661 -4.712 -2.630 1.00 0.00 N ATOM 367 CA SER A 36 14.117 -4.631 -2.593 1.00 0.00 C ATOM 368 C SER A 36 14.613 -4.176 -1.221 1.00 0.00 C ATOM 369 O SER A 36 15.637 -4.653 -0.732 1.00 0.00 O ATOM 370 CB SER A 36 14.621 -3.672 -3.674 1.00 0.00 C ATOM 371 OG SER A 36 15.121 -4.382 -4.793 1.00 0.00 O ATOM 0 H SER A 36 12.216 -4.015 -3.227 1.00 0.00 H new ATOM 0 HA SER A 36 14.512 -5.629 -2.784 1.00 0.00 H new ATOM 0 HB2 SER A 36 13.810 -3.015 -3.989 1.00 0.00 H new ATOM 0 HB3 SER A 36 15.405 -3.036 -3.263 1.00 0.00 H new ATOM 0 HG SER A 36 15.435 -3.747 -5.470 1.00 0.00 H new ATOM 377 N GLU A 37 13.889 -3.243 -0.613 1.00 0.00 N ATOM 378 CA GLU A 37 14.261 -2.713 0.696 1.00 0.00 C ATOM 379 C GLU A 37 14.140 -3.777 1.783 1.00 0.00 C ATOM 380 O GLU A 37 15.057 -3.967 2.582 1.00 0.00 O ATOM 381 CB GLU A 37 13.388 -1.507 1.047 1.00 0.00 C ATOM 382 CG GLU A 37 14.173 -0.328 1.599 1.00 0.00 C ATOM 383 CD GLU A 37 13.821 -0.015 3.040 1.00 0.00 C ATOM 384 OE1 GLU A 37 12.670 0.398 3.294 1.00 0.00 O ATOM 385 OE2 GLU A 37 14.696 -0.182 3.915 1.00 0.00 O ATOM 0 H GLU A 37 13.040 -2.837 -1.005 1.00 0.00 H new ATOM 0 HA GLU A 37 15.304 -2.400 0.644 1.00 0.00 H new ATOM 0 HB2 GLU A 37 12.848 -1.188 0.155 1.00 0.00 H new ATOM 0 HB3 GLU A 37 12.641 -1.811 1.780 1.00 0.00 H new ATOM 0 HG2 GLU A 37 15.240 -0.541 1.528 1.00 0.00 H new ATOM 0 HG3 GLU A 37 13.982 0.551 0.983 1.00 0.00 H new ATOM 392 N LEU A 38 13.002 -4.463 1.813 1.00 0.00 N ATOM 393 CA LEU A 38 12.765 -5.500 2.812 1.00 0.00 C ATOM 394 C LEU A 38 13.347 -6.840 2.370 1.00 0.00 C ATOM 395 O LEU A 38 13.590 -7.722 3.194 1.00 0.00 O ATOM 396 CB LEU A 38 11.266 -5.645 3.081 1.00 0.00 C ATOM 397 CG LEU A 38 10.659 -4.557 3.971 1.00 0.00 C ATOM 398 CD1 LEU A 38 10.018 -3.469 3.123 1.00 0.00 C ATOM 399 CD2 LEU A 38 9.642 -5.157 4.929 1.00 0.00 C ATOM 0 H LEU A 38 12.232 -4.321 1.160 1.00 0.00 H new ATOM 0 HA LEU A 38 13.267 -5.198 3.731 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.740 -5.648 2.126 1.00 0.00 H new ATOM 0 HB3 LEU A 38 11.088 -6.615 3.546 1.00 0.00 H new ATOM 0 HG LEU A 38 11.460 -4.107 4.558 1.00 0.00 H new ATOM 0 HD11 LEU A 38 9.592 -2.705 3.773 1.00 0.00 H new ATOM 0 HD12 LEU A 38 10.773 -3.018 2.479 1.00 0.00 H new ATOM 0 HD13 LEU A 38 9.229 -3.904 2.509 1.00 0.00 H new ATOM 0 HD21 LEU A 38 9.221 -4.369 5.553 1.00 0.00 H new ATOM 0 HD22 LEU A 38 8.844 -5.634 4.360 1.00 0.00 H new ATOM 0 HD23 LEU A 38 10.131 -5.899 5.561 1.00 0.00 H new ATOM 411 N GLY A 39 13.571 -6.989 1.068 1.00 0.00 N ATOM 412 CA GLY A 39 14.123 -8.225 0.548 1.00 0.00 C ATOM 413 C GLY A 39 13.130 -9.369 0.594 1.00 0.00 C ATOM 414 O GLY A 39 13.516 -10.529 0.736 1.00 0.00 O ATOM 0 H GLY A 39 13.380 -6.275 0.365 1.00 0.00 H new ATOM 0 HA2 GLY A 39 14.446 -8.070 -0.481 1.00 0.00 H new ATOM 0 HA3 GLY A 39 15.009 -8.494 1.123 1.00 0.00 H new ATOM 418 N LEU A 40 11.848 -9.042 0.473 1.00 0.00 N ATOM 419 CA LEU A 40 10.796 -10.052 0.501 1.00 0.00 C ATOM 420 C LEU A 40 10.163 -10.215 -0.875 1.00 0.00 C ATOM 421 O LEU A 40 10.319 -9.363 -1.749 1.00 0.00 O ATOM 422 CB LEU A 40 9.719 -9.690 1.529 1.00 0.00 C ATOM 423 CG LEU A 40 9.621 -8.206 1.883 1.00 0.00 C ATOM 424 CD1 LEU A 40 9.005 -7.425 0.732 1.00 0.00 C ATOM 425 CD2 LEU A 40 8.806 -8.017 3.154 1.00 0.00 C ATOM 0 H LEU A 40 11.512 -8.086 0.355 1.00 0.00 H new ATOM 0 HA LEU A 40 11.253 -10.998 0.791 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.752 -10.020 1.148 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.910 -10.252 2.443 1.00 0.00 H new ATOM 0 HG LEU A 40 10.627 -7.824 2.058 1.00 0.00 H new ATOM 0 HD11 LEU A 40 8.942 -6.370 1.000 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.626 -7.537 -0.157 1.00 0.00 H new ATOM 0 HD13 LEU A 40 8.005 -7.807 0.527 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.745 -6.955 3.393 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.802 -8.413 3.004 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.286 -8.547 3.976 1.00 0.00 H new ATOM 437 N ASN A 41 9.445 -11.317 -1.056 1.00 0.00 N ATOM 438 CA ASN A 41 8.782 -11.600 -2.321 1.00 0.00 C ATOM 439 C ASN A 41 7.435 -10.886 -2.396 1.00 0.00 C ATOM 440 O ASN A 41 6.772 -10.682 -1.379 1.00 0.00 O ATOM 441 CB ASN A 41 8.587 -13.111 -2.486 1.00 0.00 C ATOM 442 CG ASN A 41 7.816 -13.470 -3.744 1.00 0.00 C ATOM 443 OD1 ASN A 41 6.863 -14.249 -3.699 1.00 0.00 O ATOM 444 ND2 ASN A 41 8.225 -12.904 -4.872 1.00 0.00 N ATOM 0 H ASN A 41 9.307 -12.030 -0.340 1.00 0.00 H new ATOM 0 HA ASN A 41 9.412 -11.232 -3.131 1.00 0.00 H new ATOM 0 HB2 ASN A 41 9.562 -13.598 -2.511 1.00 0.00 H new ATOM 0 HB3 ASN A 41 8.058 -13.502 -1.617 1.00 0.00 H new ATOM 0 HD21 ASN A 41 7.745 -13.108 -5.748 1.00 0.00 H new ATOM 0 HD22 ASN A 41 9.019 -12.264 -4.863 1.00 0.00 H new ATOM 451 N GLU A 42 7.035 -10.514 -3.608 1.00 0.00 N ATOM 452 CA GLU A 42 5.764 -9.830 -3.822 1.00 0.00 C ATOM 453 C GLU A 42 4.622 -10.613 -3.187 1.00 0.00 C ATOM 454 O GLU A 42 3.617 -10.042 -2.764 1.00 0.00 O ATOM 455 CB GLU A 42 5.501 -9.670 -5.317 1.00 0.00 C ATOM 456 CG GLU A 42 6.574 -8.876 -6.043 1.00 0.00 C ATOM 457 CD GLU A 42 6.104 -7.491 -6.444 1.00 0.00 C ATOM 458 OE1 GLU A 42 4.900 -7.335 -6.739 1.00 0.00 O ATOM 459 OE2 GLU A 42 6.939 -6.563 -6.462 1.00 0.00 O ATOM 0 H GLU A 42 7.574 -10.675 -4.459 1.00 0.00 H new ATOM 0 HA GLU A 42 5.821 -8.846 -3.356 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.422 -10.658 -5.771 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.539 -9.177 -5.457 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.451 -8.787 -5.402 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.885 -9.422 -6.934 1.00 0.00 H new ATOM 466 N ALA A 43 4.789 -11.928 -3.116 1.00 0.00 N ATOM 467 CA ALA A 43 3.774 -12.790 -2.520 1.00 0.00 C ATOM 468 C ALA A 43 3.528 -12.372 -1.076 1.00 0.00 C ATOM 469 O ALA A 43 2.404 -12.438 -0.577 1.00 0.00 O ATOM 470 CB ALA A 43 4.204 -14.247 -2.593 1.00 0.00 C ATOM 0 H ALA A 43 5.613 -12.420 -3.462 1.00 0.00 H new ATOM 0 HA ALA A 43 2.844 -12.684 -3.079 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.435 -14.876 -2.144 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.344 -14.533 -3.635 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.141 -14.377 -2.052 1.00 0.00 H new ATOM 476 N GLN A 44 4.587 -11.901 -0.429 1.00 0.00 N ATOM 477 CA GLN A 44 4.504 -11.419 0.943 1.00 0.00 C ATOM 478 C GLN A 44 3.962 -9.995 0.942 1.00 0.00 C ATOM 479 O GLN A 44 3.339 -9.543 1.903 1.00 0.00 O ATOM 480 CB GLN A 44 5.884 -11.435 1.591 1.00 0.00 C ATOM 481 CG GLN A 44 6.340 -12.816 2.031 1.00 0.00 C ATOM 482 CD GLN A 44 5.454 -13.403 3.113 1.00 0.00 C ATOM 483 OE1 GLN A 44 4.984 -14.535 3.001 1.00 0.00 O ATOM 484 NE2 GLN A 44 5.222 -12.632 4.170 1.00 0.00 N ATOM 0 H GLN A 44 5.520 -11.843 -0.837 1.00 0.00 H new ATOM 0 HA GLN A 44 3.839 -12.070 1.511 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.610 -11.030 0.886 1.00 0.00 H new ATOM 0 HB3 GLN A 44 5.876 -10.772 2.457 1.00 0.00 H new ATOM 0 HG2 GLN A 44 6.347 -13.484 1.170 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.365 -12.757 2.397 1.00 0.00 H new ATOM 0 HE21 GLN A 44 5.632 -11.700 4.221 1.00 0.00 H new ATOM 0 HE22 GLN A 44 4.634 -12.973 4.930 1.00 0.00 H new ATOM 493 N ILE A 45 4.219 -9.301 -0.161 1.00 0.00 N ATOM 494 CA ILE A 45 3.784 -7.925 -0.340 1.00 0.00 C ATOM 495 C ILE A 45 2.259 -7.837 -0.396 1.00 0.00 C ATOM 496 O ILE A 45 1.666 -6.915 0.163 1.00 0.00 O ATOM 497 CB ILE A 45 4.398 -7.327 -1.630 1.00 0.00 C ATOM 498 CG1 ILE A 45 5.914 -7.190 -1.474 1.00 0.00 C ATOM 499 CG2 ILE A 45 3.778 -5.978 -1.969 1.00 0.00 C ATOM 500 CD1 ILE A 45 6.328 -6.088 -0.523 1.00 0.00 C ATOM 0 H ILE A 45 4.735 -9.679 -0.955 1.00 0.00 H new ATOM 0 HA ILE A 45 4.131 -7.348 0.517 1.00 0.00 H new ATOM 0 HB ILE A 45 4.182 -8.008 -2.453 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.321 -8.137 -1.119 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.356 -6.999 -2.452 1.00 0.00 H new ATOM 0 HG21 ILE A 45 4.232 -5.587 -2.880 1.00 0.00 H new ATOM 0 HG22 ILE A 45 2.705 -6.098 -2.121 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.952 -5.281 -1.149 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.416 -6.050 -0.462 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.951 -5.132 -0.887 1.00 0.00 H new ATOM 0 HD13 ILE A 45 5.916 -6.287 0.466 1.00 0.00 H new ATOM 512 N LYS A 46 1.625 -8.803 -1.057 1.00 0.00 N ATOM 513 CA LYS A 46 0.168 -8.820 -1.157 1.00 0.00 C ATOM 514 C LYS A 46 -0.449 -8.833 0.235 1.00 0.00 C ATOM 515 O LYS A 46 -1.326 -8.030 0.553 1.00 0.00 O ATOM 516 CB LYS A 46 -0.300 -10.041 -1.951 1.00 0.00 C ATOM 517 CG LYS A 46 -1.773 -9.996 -2.323 1.00 0.00 C ATOM 518 CD LYS A 46 -2.353 -11.394 -2.470 1.00 0.00 C ATOM 519 CE LYS A 46 -3.872 -11.374 -2.421 1.00 0.00 C ATOM 520 NZ LYS A 46 -4.471 -11.290 -3.782 1.00 0.00 N ATOM 0 H LYS A 46 2.093 -9.578 -1.528 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.156 -7.921 -1.681 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.294 -10.122 -2.861 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.109 -10.940 -1.365 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.326 -9.450 -1.559 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.897 -9.449 -3.258 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.024 -11.828 -3.414 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -1.970 -12.033 -1.674 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.231 -12.274 -1.921 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.205 -10.524 -1.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.508 -11.279 -3.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.149 -10.419 -4.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.175 -12.114 -4.343 1.00 0.00 H new ATOM 534 N ILE A 47 0.042 -9.744 1.067 1.00 0.00 N ATOM 535 CA ILE A 47 -0.424 -9.869 2.443 1.00 0.00 C ATOM 536 C ILE A 47 0.016 -8.657 3.251 1.00 0.00 C ATOM 537 O ILE A 47 -0.737 -8.107 4.053 1.00 0.00 O ATOM 538 CB ILE A 47 0.146 -11.149 3.096 1.00 0.00 C ATOM 539 CG1 ILE A 47 -0.846 -12.305 2.954 1.00 0.00 C ATOM 540 CG2 ILE A 47 0.495 -10.917 4.565 1.00 0.00 C ATOM 541 CD1 ILE A 47 -0.182 -13.662 2.854 1.00 0.00 C ATOM 0 H ILE A 47 0.769 -10.412 0.810 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.512 -9.929 2.432 1.00 0.00 H new ATOM 0 HB ILE A 47 1.067 -11.411 2.575 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -1.521 -12.302 3.810 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.457 -12.142 2.066 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.893 -11.837 4.994 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.243 -10.128 4.641 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.402 -10.621 5.110 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.945 -14.434 2.756 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.471 -13.684 1.982 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.407 -13.846 3.753 1.00 0.00 H new ATOM 553 N TRP A 48 1.259 -8.265 3.021 1.00 0.00 N ATOM 554 CA TRP A 48 1.868 -7.132 3.699 1.00 0.00 C ATOM 555 C TRP A 48 1.041 -5.877 3.486 1.00 0.00 C ATOM 556 O TRP A 48 0.697 -5.174 4.436 1.00 0.00 O ATOM 557 CB TRP A 48 3.282 -6.958 3.135 1.00 0.00 C ATOM 558 CG TRP A 48 4.087 -5.824 3.697 1.00 0.00 C ATOM 559 CD1 TRP A 48 5.171 -5.926 4.515 1.00 0.00 C ATOM 560 CD2 TRP A 48 3.908 -4.423 3.447 1.00 0.00 C ATOM 561 NE1 TRP A 48 5.675 -4.679 4.783 1.00 0.00 N ATOM 562 CE2 TRP A 48 4.917 -3.744 4.149 1.00 0.00 C ATOM 563 CE3 TRP A 48 2.997 -3.678 2.706 1.00 0.00 C ATOM 564 CZ2 TRP A 48 5.042 -2.360 4.127 1.00 0.00 C ATOM 565 CZ3 TRP A 48 3.119 -2.304 2.683 1.00 0.00 C ATOM 566 CH2 TRP A 48 4.135 -1.658 3.389 1.00 0.00 C ATOM 0 H TRP A 48 1.878 -8.727 2.354 1.00 0.00 H new ATOM 0 HA TRP A 48 1.913 -7.310 4.773 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.833 -7.884 3.301 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.206 -6.822 2.056 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.574 -6.852 4.896 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.489 -4.484 5.365 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.206 -4.168 2.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.828 -1.859 4.674 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.416 -1.718 2.109 1.00 0.00 H new ATOM 0 HH2 TRP A 48 4.204 -0.581 3.350 1.00 0.00 H new ATOM 577 N PHE A 49 0.716 -5.612 2.232 1.00 0.00 N ATOM 578 CA PHE A 49 -0.085 -4.445 1.889 1.00 0.00 C ATOM 579 C PHE A 49 -1.512 -4.597 2.370 1.00 0.00 C ATOM 580 O PHE A 49 -2.101 -3.660 2.908 1.00 0.00 O ATOM 581 CB PHE A 49 -0.018 -4.157 0.392 1.00 0.00 C ATOM 582 CG PHE A 49 1.151 -3.281 0.080 1.00 0.00 C ATOM 583 CD1 PHE A 49 2.394 -3.834 -0.161 1.00 0.00 C ATOM 584 CD2 PHE A 49 1.020 -1.905 0.089 1.00 0.00 C ATOM 585 CE1 PHE A 49 3.495 -3.031 -0.381 1.00 0.00 C ATOM 586 CE2 PHE A 49 2.116 -1.092 -0.144 1.00 0.00 C ATOM 587 CZ PHE A 49 3.357 -1.661 -0.374 1.00 0.00 C ATOM 0 H PHE A 49 0.993 -6.186 1.435 1.00 0.00 H new ATOM 0 HA PHE A 49 0.337 -3.583 2.406 1.00 0.00 H new ATOM 0 HB2 PHE A 49 0.063 -5.093 -0.161 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -0.939 -3.674 0.067 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.506 -4.908 -0.177 1.00 0.00 H new ATOM 0 HD2 PHE A 49 0.054 -1.460 0.279 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.463 -3.476 -0.558 1.00 0.00 H new ATOM 0 HE2 PHE A 49 2.003 -0.018 -0.146 1.00 0.00 H new ATOM 0 HZ PHE A 49 4.216 -1.031 -0.548 1.00 0.00 H new ATOM 597 N GLN A 50 -2.065 -5.783 2.181 1.00 0.00 N ATOM 598 CA GLN A 50 -3.423 -6.047 2.606 1.00 0.00 C ATOM 599 C GLN A 50 -3.536 -5.918 4.122 1.00 0.00 C ATOM 600 O GLN A 50 -4.582 -5.531 4.645 1.00 0.00 O ATOM 601 CB GLN A 50 -3.869 -7.440 2.157 1.00 0.00 C ATOM 602 CG GLN A 50 -4.258 -7.511 0.689 1.00 0.00 C ATOM 603 CD GLN A 50 -5.723 -7.848 0.490 1.00 0.00 C ATOM 604 OE1 GLN A 50 -6.595 -6.991 0.632 1.00 0.00 O ATOM 605 NE2 GLN A 50 -6.001 -9.104 0.157 1.00 0.00 N ATOM 0 H GLN A 50 -1.595 -6.573 1.738 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.078 -5.311 2.141 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.063 -8.149 2.345 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.718 -7.754 2.765 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.041 -6.555 0.213 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.645 -8.262 0.190 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -5.247 -9.782 0.050 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.969 -9.390 0.009 1.00 0.00 H new ATOM 614 N ASN A 51 -2.450 -6.239 4.827 1.00 0.00 N ATOM 615 CA ASN A 51 -2.433 -6.149 6.282 1.00 0.00 C ATOM 616 C ASN A 51 -2.199 -4.710 6.730 1.00 0.00 C ATOM 617 O ASN A 51 -2.685 -4.288 7.779 1.00 0.00 O ATOM 618 CB ASN A 51 -1.348 -7.060 6.860 1.00 0.00 C ATOM 619 CG ASN A 51 -1.895 -8.402 7.304 1.00 0.00 C ATOM 620 OD1 ASN A 51 -3.107 -8.579 7.432 1.00 0.00 O ATOM 621 ND2 ASN A 51 -1.003 -9.355 7.541 1.00 0.00 N ATOM 0 H ASN A 51 -1.576 -6.562 4.413 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.404 -6.476 6.655 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -0.572 -7.217 6.110 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -0.876 -6.565 7.708 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -1.312 -10.279 7.842 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -0.008 -9.164 7.422 1.00 0.00 H new ATOM 628 N LYS A 52 -1.452 -3.959 5.925 1.00 0.00 N ATOM 629 CA LYS A 52 -1.155 -2.566 6.236 1.00 0.00 C ATOM 630 C LYS A 52 -2.439 -1.753 6.360 1.00 0.00 C ATOM 631 O LYS A 52 -2.556 -0.888 7.228 1.00 0.00 O ATOM 632 CB LYS A 52 -0.258 -1.962 5.153 1.00 0.00 C ATOM 633 CG LYS A 52 0.667 -0.871 5.668 1.00 0.00 C ATOM 634 CD LYS A 52 2.089 -1.382 5.841 1.00 0.00 C ATOM 635 CE LYS A 52 2.386 -1.726 7.291 1.00 0.00 C ATOM 636 NZ LYS A 52 3.669 -2.469 7.434 1.00 0.00 N ATOM 0 H LYS A 52 -1.042 -4.293 5.053 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.632 -2.535 7.192 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.342 -2.755 4.706 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.885 -1.552 4.361 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.663 -0.031 4.973 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.295 -0.497 6.622 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.237 -2.265 5.219 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.793 -0.626 5.494 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.429 -0.810 7.880 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.572 -2.327 7.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.474 -3.440 7.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 4.158 -2.496 6.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 4.271 -1.990 8.134 1.00 0.00 H new