USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 143 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 40 CYS SG : rot 180:sc= -5.1! USER MOD Set 1.2: A 43 CYS SG : rot 180:sc= -0.115 USER MOD Set 2.1: A 24 GLN : amide:sc= 0.389 K(o=0.86,f=0.086) USER MOD Set 2.2: A 36 THR OG1 : rot 34:sc= 0.47 USER MOD Set 3.1: A 21 THR OG1 : rot -175:sc= 0.868 USER MOD Set 3.2: A 41 ASN :FLIP amide:sc= 0.489 F(o=-8.6!,f=1.4) USER MOD Single : A 19 ASN :FLIP amide:sc=-0.00683 F(o=-1.2,f=-0.0068) USER MOD Single : A 20 CYS SG : rot -165:sc= -1.05! USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 48 LYS NZ :NH3+ -166:sc=-0.00355 (180deg=-0.168) USER MOD ----------------------------------------------------------------- ATOM 278 N ASN A 19 -7.756 5.444 -4.413 1.00 0.00 N ATOM 279 CA ASN A 19 -7.636 6.255 -3.158 1.00 0.00 C ATOM 280 C ASN A 19 -7.164 5.249 -2.108 1.00 0.00 C ATOM 281 O ASN A 19 -7.822 4.902 -1.145 1.00 0.00 O ATOM 282 CB ASN A 19 -9.015 6.849 -2.853 1.00 0.00 C ATOM 283 CG ASN A 19 -8.949 7.791 -1.640 1.00 0.00 C ATOM 284 OD1 ASN A 19 -9.590 7.486 -0.543 1.00 0.00 O flip ATOM 285 ND2 ASN A 19 -8.309 8.823 -1.679 1.00 0.00 N flip ATOM 0 HA ASN A 19 -6.942 7.094 -3.208 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -9.381 7.394 -3.723 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -9.726 6.046 -2.657 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.802 9.077 -2.527 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.278 9.435 -0.864 1.00 0.00 H new ATOM 292 N CYS A 20 -5.969 4.829 -2.413 1.00 0.00 N ATOM 293 CA CYS A 20 -5.200 3.840 -1.614 1.00 0.00 C ATOM 294 C CYS A 20 -3.901 4.498 -1.132 1.00 0.00 C ATOM 295 O CYS A 20 -3.456 5.506 -1.649 1.00 0.00 O ATOM 296 CB CYS A 20 -4.872 2.643 -2.509 1.00 0.00 C ATOM 297 SG CYS A 20 -6.247 1.898 -3.418 1.00 0.00 S ATOM 0 H CYS A 20 -5.466 5.156 -3.238 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.779 3.507 -0.753 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.118 2.956 -3.231 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.417 1.870 -1.889 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.890 0.730 -3.864 1.00 0.00 H new ATOM 303 N THR A 21 -3.348 3.869 -0.136 1.00 0.00 N ATOM 304 CA THR A 21 -2.069 4.321 0.500 1.00 0.00 C ATOM 305 C THR A 21 -1.174 3.098 0.627 1.00 0.00 C ATOM 306 O THR A 21 -1.687 2.025 0.884 1.00 0.00 O ATOM 307 CB THR A 21 -2.359 4.906 1.897 1.00 0.00 C ATOM 308 OG1 THR A 21 -3.057 6.108 1.616 1.00 0.00 O ATOM 309 CG2 THR A 21 -1.080 5.301 2.681 1.00 0.00 C ATOM 0 H THR A 21 -3.742 3.027 0.283 1.00 0.00 H new ATOM 0 HA THR A 21 -1.587 5.093 -0.100 1.00 0.00 H new ATOM 0 HB THR A 21 -2.887 4.172 2.505 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.218 6.595 2.451 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.360 5.705 3.654 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.452 4.421 2.820 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.528 6.055 2.120 1.00 0.00 H new ATOM 317 N TYR A 22 0.116 3.272 0.448 1.00 0.00 N ATOM 318 CA TYR A 22 1.007 2.084 0.578 1.00 0.00 C ATOM 319 C TYR A 22 2.042 2.384 1.648 1.00 0.00 C ATOM 320 O TYR A 22 2.402 3.521 1.886 1.00 0.00 O ATOM 321 CB TYR A 22 1.652 1.749 -0.845 1.00 0.00 C ATOM 322 CG TYR A 22 2.900 2.500 -1.377 1.00 0.00 C ATOM 323 CD1 TYR A 22 3.254 3.803 -1.107 1.00 0.00 C ATOM 324 CD2 TYR A 22 3.721 1.776 -2.214 1.00 0.00 C ATOM 325 CE1 TYR A 22 4.391 4.362 -1.657 1.00 0.00 C ATOM 326 CE2 TYR A 22 4.854 2.323 -2.764 1.00 0.00 C ATOM 327 CZ TYR A 22 5.200 3.622 -2.491 1.00 0.00 C ATOM 328 OH TYR A 22 6.340 4.166 -3.045 1.00 0.00 O ATOM 0 H TYR A 22 0.574 4.156 0.225 1.00 0.00 H new ATOM 0 HA TYR A 22 0.455 1.196 0.887 1.00 0.00 H new ATOM 0 HB2 TYR A 22 1.904 0.688 -0.835 1.00 0.00 H new ATOM 0 HB3 TYR A 22 0.865 1.882 -1.587 1.00 0.00 H new ATOM 0 HD1 TYR A 22 2.632 4.398 -0.454 1.00 0.00 H new ATOM 0 HD2 TYR A 22 3.467 0.752 -2.443 1.00 0.00 H new ATOM 0 HE1 TYR A 22 4.648 5.387 -1.432 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.476 1.727 -3.415 1.00 0.00 H new ATOM 0 HH TYR A 22 6.784 3.495 -3.605 1.00 0.00 H new ATOM 338 N THR A 23 2.460 1.300 2.239 1.00 0.00 N ATOM 339 CA THR A 23 3.464 1.310 3.330 1.00 0.00 C ATOM 340 C THR A 23 4.637 0.406 2.977 1.00 0.00 C ATOM 341 O THR A 23 4.479 -0.620 2.346 1.00 0.00 O ATOM 342 CB THR A 23 2.763 0.827 4.620 1.00 0.00 C ATOM 343 OG1 THR A 23 1.763 1.805 4.873 1.00 0.00 O ATOM 344 CG2 THR A 23 3.689 0.890 5.853 1.00 0.00 C ATOM 0 H THR A 23 2.128 0.367 1.995 1.00 0.00 H new ATOM 0 HA THR A 23 3.860 2.315 3.476 1.00 0.00 H new ATOM 0 HB THR A 23 2.419 -0.198 4.480 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.268 1.565 5.684 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.148 0.540 6.732 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.560 0.256 5.687 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.014 1.918 6.012 1.00 0.00 H new ATOM 352 N GLN A 24 5.775 0.852 3.424 1.00 0.00 N ATOM 353 CA GLN A 24 7.060 0.142 3.211 1.00 0.00 C ATOM 354 C GLN A 24 7.489 -0.108 4.664 1.00 0.00 C ATOM 355 O GLN A 24 7.741 0.847 5.376 1.00 0.00 O ATOM 356 CB GLN A 24 8.026 1.083 2.464 1.00 0.00 C ATOM 357 CG GLN A 24 7.372 1.719 1.196 1.00 0.00 C ATOM 358 CD GLN A 24 8.516 2.000 0.210 1.00 0.00 C ATOM 359 OE1 GLN A 24 9.233 2.972 0.336 1.00 0.00 O ATOM 360 NE2 GLN A 24 8.739 1.179 -0.782 1.00 0.00 N ATOM 0 H GLN A 24 5.867 1.720 3.952 1.00 0.00 H new ATOM 0 HA GLN A 24 7.021 -0.770 2.615 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.352 1.875 3.138 1.00 0.00 H new ATOM 0 HB3 GLN A 24 8.917 0.527 2.171 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.639 1.043 0.757 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.845 2.638 1.451 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.149 0.357 -0.906 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.504 1.361 -1.432 1.00 0.00 H new ATOM 533 N THR A 36 6.585 -3.782 0.156 1.00 0.00 N ATOM 534 CA THR A 36 5.640 -2.691 -0.173 1.00 0.00 C ATOM 535 C THR A 36 4.209 -3.264 -0.206 1.00 0.00 C ATOM 536 O THR A 36 3.862 -4.025 -1.086 1.00 0.00 O ATOM 537 CB THR A 36 6.052 -2.112 -1.565 1.00 0.00 C ATOM 538 OG1 THR A 36 7.301 -1.474 -1.327 1.00 0.00 O ATOM 539 CG2 THR A 36 5.129 -0.994 -2.045 1.00 0.00 C ATOM 0 HA THR A 36 5.668 -1.895 0.571 1.00 0.00 H new ATOM 0 HB THR A 36 6.042 -2.915 -2.302 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.799 -1.974 -0.647 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.468 -0.634 -3.016 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.112 -1.375 -2.134 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.148 -0.174 -1.328 1.00 0.00 H new ATOM 547 N PHE A 37 3.424 -2.867 0.764 1.00 0.00 N ATOM 548 CA PHE A 37 2.011 -3.299 0.923 1.00 0.00 C ATOM 549 C PHE A 37 1.129 -2.097 0.570 1.00 0.00 C ATOM 550 O PHE A 37 1.510 -0.983 0.854 1.00 0.00 O ATOM 551 CB PHE A 37 1.808 -3.655 2.364 1.00 0.00 C ATOM 552 CG PHE A 37 3.009 -4.442 2.888 1.00 0.00 C ATOM 553 CD1 PHE A 37 3.371 -5.644 2.310 1.00 0.00 C ATOM 554 CD2 PHE A 37 3.749 -3.934 3.943 1.00 0.00 C ATOM 555 CE1 PHE A 37 4.460 -6.332 2.779 1.00 0.00 C ATOM 556 CE2 PHE A 37 4.840 -4.626 4.415 1.00 0.00 C ATOM 557 CZ PHE A 37 5.191 -5.822 3.826 1.00 0.00 C ATOM 0 H PHE A 37 3.732 -2.222 1.492 1.00 0.00 H new ATOM 0 HA PHE A 37 1.767 -4.151 0.288 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.672 -2.749 2.954 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.900 -4.247 2.475 1.00 0.00 H new ATOM 0 HD1 PHE A 37 2.795 -6.042 1.488 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.469 -2.994 4.395 1.00 0.00 H new ATOM 0 HE1 PHE A 37 4.743 -7.271 2.328 1.00 0.00 H new ATOM 0 HE2 PHE A 37 5.417 -4.236 5.240 1.00 0.00 H new ATOM 0 HZ PHE A 37 6.050 -6.365 4.191 1.00 0.00 H new ATOM 567 N VAL A 38 -0.011 -2.339 -0.013 1.00 0.00 N ATOM 568 CA VAL A 38 -0.948 -1.243 -0.395 1.00 0.00 C ATOM 569 C VAL A 38 -2.299 -1.626 0.180 1.00 0.00 C ATOM 570 O VAL A 38 -2.778 -2.716 -0.070 1.00 0.00 O ATOM 571 CB VAL A 38 -1.062 -1.149 -1.922 1.00 0.00 C ATOM 572 CG1 VAL A 38 -1.792 0.151 -2.327 1.00 0.00 C ATOM 573 CG2 VAL A 38 0.319 -1.212 -2.586 1.00 0.00 C ATOM 0 H VAL A 38 -0.342 -3.275 -0.247 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.598 -0.281 -0.021 1.00 0.00 H new ATOM 0 HB VAL A 38 -1.643 -2.004 -2.269 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.865 0.204 -3.413 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -2.793 0.156 -1.895 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.234 1.012 -1.959 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.206 -1.143 -3.668 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.931 -0.383 -2.232 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.803 -2.155 -2.331 1.00 0.00 H new ATOM 583 N VAL A 39 -2.866 -0.715 0.925 1.00 0.00 N ATOM 584 CA VAL A 39 -4.191 -0.982 1.537 1.00 0.00 C ATOM 585 C VAL A 39 -5.098 0.160 1.088 1.00 0.00 C ATOM 586 O VAL A 39 -4.694 1.303 0.980 1.00 0.00 O ATOM 587 CB VAL A 39 -4.101 -1.002 3.099 1.00 0.00 C ATOM 588 CG1 VAL A 39 -5.470 -1.441 3.694 1.00 0.00 C ATOM 589 CG2 VAL A 39 -3.019 -1.982 3.595 1.00 0.00 C ATOM 0 H VAL A 39 -2.466 0.200 1.134 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.570 -1.956 1.227 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.839 0.004 3.426 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.406 -1.455 4.782 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -6.243 -0.738 3.385 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.721 -2.438 3.333 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.987 -1.968 4.684 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -3.256 -2.989 3.252 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.048 -1.683 3.199 1.00 0.00 H new ATOM 599 N CYS A 40 -6.312 -0.226 0.832 1.00 0.00 N ATOM 600 CA CYS A 40 -7.345 0.747 0.386 1.00 0.00 C ATOM 601 C CYS A 40 -7.982 1.413 1.595 1.00 0.00 C ATOM 602 O CYS A 40 -8.678 0.812 2.385 1.00 0.00 O ATOM 603 CB CYS A 40 -8.419 0.033 -0.417 1.00 0.00 C ATOM 604 SG CYS A 40 -9.975 0.927 -0.640 1.00 0.00 S ATOM 0 H CYS A 40 -6.639 -1.189 0.914 1.00 0.00 H new ATOM 0 HA CYS A 40 -6.869 1.503 -0.239 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -8.013 -0.199 -1.402 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -8.637 -0.917 0.071 1.00 0.00 H new ATOM 0 HG CYS A 40 -10.795 0.203 -1.343 1.00 0.00 H new ATOM 610 N ASN A 41 -7.683 2.678 1.656 1.00 0.00 N ATOM 611 CA ASN A 41 -8.140 3.617 2.704 1.00 0.00 C ATOM 612 C ASN A 41 -9.664 3.602 2.814 1.00 0.00 C ATOM 613 O ASN A 41 -10.239 3.946 3.827 1.00 0.00 O ATOM 614 CB ASN A 41 -7.744 5.030 2.334 1.00 0.00 C ATOM 615 CG ASN A 41 -6.284 5.235 1.933 1.00 0.00 C ATOM 616 OD1 ASN A 41 -5.490 4.245 1.654 1.00 0.00 O flip ATOM 617 ND2 ASN A 41 -5.831 6.359 1.852 1.00 0.00 N flip ATOM 0 H ASN A 41 -7.090 3.127 0.958 1.00 0.00 H new ATOM 0 HA ASN A 41 -7.684 3.308 3.645 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -8.376 5.359 1.509 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -7.962 5.680 3.181 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.422 7.163 2.063 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.860 6.499 1.573 1.00 0.00 H new ATOM 624 N GLU A 42 -10.247 3.184 1.724 1.00 0.00 N ATOM 625 CA GLU A 42 -11.712 3.111 1.579 1.00 0.00 C ATOM 626 C GLU A 42 -12.546 1.973 2.164 1.00 0.00 C ATOM 627 O GLU A 42 -13.452 2.243 2.931 1.00 0.00 O ATOM 628 CB GLU A 42 -11.958 3.242 0.047 1.00 0.00 C ATOM 629 CG GLU A 42 -10.774 3.970 -0.714 1.00 0.00 C ATOM 630 CD GLU A 42 -11.163 4.203 -2.187 1.00 0.00 C ATOM 631 OE1 GLU A 42 -12.120 4.926 -2.411 1.00 0.00 O ATOM 632 OE2 GLU A 42 -10.470 3.638 -3.020 1.00 0.00 O ATOM 0 H GLU A 42 -9.735 2.879 0.896 1.00 0.00 H new ATOM 0 HA GLU A 42 -12.087 3.902 2.229 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -12.098 2.248 -0.378 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -12.883 3.794 -0.120 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -10.551 4.922 -0.232 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -9.869 3.366 -0.659 1.00 0.00 H new ATOM 639 N CYS A 43 -12.253 0.754 1.819 1.00 0.00 N ATOM 640 CA CYS A 43 -13.036 -0.394 2.360 1.00 0.00 C ATOM 641 C CYS A 43 -12.048 -1.244 3.107 1.00 0.00 C ATOM 642 O CYS A 43 -12.422 -2.064 3.925 1.00 0.00 O ATOM 643 CB CYS A 43 -13.642 -1.215 1.229 1.00 0.00 C ATOM 644 SG CYS A 43 -12.498 -2.094 0.137 1.00 0.00 S ATOM 0 H CYS A 43 -11.499 0.499 1.181 1.00 0.00 H new ATOM 0 HA CYS A 43 -13.853 -0.046 2.992 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -14.319 -1.948 1.669 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -14.249 -0.549 0.616 1.00 0.00 H new ATOM 0 HG CYS A 43 -13.172 -2.743 -0.766 1.00 0.00 H new ATOM 650 N GLY A 44 -10.800 -1.002 2.789 1.00 0.00 N ATOM 651 CA GLY A 44 -9.747 -1.798 3.467 1.00 0.00 C ATOM 652 C GLY A 44 -9.498 -3.124 2.725 1.00 0.00 C ATOM 653 O GLY A 44 -9.778 -4.188 3.243 1.00 0.00 O ATOM 0 H GLY A 44 -10.478 -0.311 2.112 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.822 -1.222 3.512 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.045 -2.002 4.495 1.00 0.00 H new ATOM 657 N ASN A 45 -8.989 -3.003 1.527 1.00 0.00 N ATOM 658 CA ASN A 45 -8.666 -4.165 0.648 1.00 0.00 C ATOM 659 C ASN A 45 -7.150 -4.097 0.779 1.00 0.00 C ATOM 660 O ASN A 45 -6.611 -3.014 0.743 1.00 0.00 O ATOM 661 CB ASN A 45 -9.132 -3.862 -0.788 1.00 0.00 C ATOM 662 CG ASN A 45 -9.082 -5.043 -1.725 1.00 0.00 C ATOM 663 OD1 ASN A 45 -8.704 -6.150 -1.398 1.00 0.00 O ATOM 664 ND2 ASN A 45 -9.488 -4.793 -2.937 1.00 0.00 N ATOM 0 H ASN A 45 -8.774 -2.100 1.103 1.00 0.00 H new ATOM 0 HA ASN A 45 -9.115 -5.128 0.891 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -10.154 -3.486 -0.753 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.512 -3.064 -1.197 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.493 -5.535 -3.636 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.801 -3.855 -3.187 1.00 0.00 H new ATOM 671 N ARG A 46 -6.493 -5.207 0.929 1.00 0.00 N ATOM 672 CA ARG A 46 -5.007 -5.156 1.070 1.00 0.00 C ATOM 673 C ARG A 46 -4.308 -6.143 0.155 1.00 0.00 C ATOM 674 O ARG A 46 -4.598 -7.323 0.154 1.00 0.00 O ATOM 675 CB ARG A 46 -4.658 -5.421 2.561 1.00 0.00 C ATOM 676 CG ARG A 46 -5.532 -6.550 3.181 1.00 0.00 C ATOM 677 CD ARG A 46 -5.234 -6.626 4.690 1.00 0.00 C ATOM 678 NE ARG A 46 -3.985 -7.417 4.904 1.00 0.00 N ATOM 679 CZ ARG A 46 -3.988 -8.386 5.777 1.00 0.00 C ATOM 680 NH1 ARG A 46 -4.197 -8.093 7.033 1.00 0.00 N ATOM 681 NH2 ARG A 46 -3.781 -9.607 5.365 1.00 0.00 N ATOM 0 H ARG A 46 -6.908 -6.138 0.961 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.651 -4.171 0.769 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -3.606 -5.693 2.643 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.795 -4.503 3.133 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.589 -6.345 3.014 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.312 -7.505 2.703 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -5.119 -5.623 5.101 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.068 -7.092 5.215 1.00 0.00 H new ATOM 0 HE ARG A 46 -3.140 -7.202 4.374 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -4.353 -7.124 7.312 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.204 -8.833 7.735 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -3.620 -9.791 4.375 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -3.780 -10.377 6.033 1.00 0.00 H new ATOM 695 N TRP A 47 -3.392 -5.605 -0.603 1.00 0.00 N ATOM 696 CA TRP A 47 -2.606 -6.411 -1.563 1.00 0.00 C ATOM 697 C TRP A 47 -1.163 -5.905 -1.526 1.00 0.00 C ATOM 698 O TRP A 47 -0.893 -4.869 -0.956 1.00 0.00 O ATOM 699 CB TRP A 47 -3.304 -6.242 -2.913 1.00 0.00 C ATOM 700 CG TRP A 47 -3.209 -4.806 -3.438 1.00 0.00 C ATOM 701 CD1 TRP A 47 -2.268 -4.428 -4.330 1.00 0.00 C ATOM 702 CD2 TRP A 47 -4.008 -3.752 -3.135 1.00 0.00 C ATOM 703 NE1 TRP A 47 -2.549 -3.156 -4.532 1.00 0.00 N ATOM 704 CE2 TRP A 47 -3.577 -2.655 -3.858 1.00 0.00 C ATOM 705 CE3 TRP A 47 -5.092 -3.613 -2.277 1.00 0.00 C ATOM 706 CZ2 TRP A 47 -4.223 -1.440 -3.731 1.00 0.00 C ATOM 707 CZ3 TRP A 47 -5.730 -2.397 -2.158 1.00 0.00 C ATOM 708 CH2 TRP A 47 -5.297 -1.315 -2.879 1.00 0.00 C ATOM 0 H TRP A 47 -3.154 -4.613 -0.592 1.00 0.00 H new ATOM 0 HA TRP A 47 -2.558 -7.476 -1.336 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -2.858 -6.922 -3.638 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -4.353 -6.523 -2.816 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -1.480 -5.021 -4.769 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -2.002 -2.584 -5.176 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -5.436 -4.460 -1.702 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -3.885 -0.587 -4.301 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -6.575 -2.296 -1.493 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -5.799 -0.364 -2.779 1.00 0.00 H new ATOM 719 N LYS A 48 -0.274 -6.649 -2.127 1.00 0.00 N ATOM 720 CA LYS A 48 1.176 -6.254 -2.155 1.00 0.00 C ATOM 721 C LYS A 48 1.769 -6.261 -3.549 1.00 0.00 C ATOM 722 O LYS A 48 1.215 -6.761 -4.509 1.00 0.00 O ATOM 723 CB LYS A 48 1.944 -7.234 -1.204 1.00 0.00 C ATOM 724 CG LYS A 48 3.513 -7.258 -1.258 1.00 0.00 C ATOM 725 CD LYS A 48 4.067 -8.129 -2.450 1.00 0.00 C ATOM 726 CE LYS A 48 3.944 -9.630 -2.149 1.00 0.00 C ATOM 727 NZ LYS A 48 4.921 -10.030 -1.096 1.00 0.00 N ATOM 0 H LYS A 48 -0.487 -7.524 -2.606 1.00 0.00 H new ATOM 0 HA LYS A 48 1.272 -5.223 -1.815 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.652 -6.999 -0.181 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.590 -8.244 -1.413 1.00 0.00 H new ATOM 0 HG2 LYS A 48 3.885 -6.238 -1.355 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.899 -7.650 -0.317 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.518 -7.893 -3.362 1.00 0.00 H new ATOM 0 HD3 LYS A 48 5.112 -7.877 -2.632 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.931 -9.860 -1.820 1.00 0.00 H new ATOM 0 HE3 LYS A 48 4.122 -10.206 -3.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 4.997 -11.067 -1.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 5.852 -9.620 -1.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 4.596 -9.683 -0.171 1.00 0.00 H new