USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 284 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 5 GLN : amide:sc= 1.22 K(o=2,f=-0.031) USER MOD Set 1.2: A 15 GLN : amide:sc= 0.781 K(o=2,f=0.52) USER MOD Set 1.3: A 19 TYR OH : rot 130:sc= 0 USER MOD Single : A 8 THR OG1 : rot 170:sc= -0.108 USER MOD Single : A 9 SER OG : rot 180:sc= 0.00606 USER MOD Single : A 12 SER OG : rot -126:sc= 0.00571 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.809 K(o=0.81,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.508 K(o=0.51,f=-1.8!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 2.834 1.512 -5.327 1.00 0.00 N ATOM 11 CA ILE A 2 4.188 1.048 -5.685 1.00 0.00 C ATOM 12 C ILE A 2 4.990 2.066 -6.510 1.00 0.00 C ATOM 13 O ILE A 2 6.217 2.058 -6.457 1.00 0.00 O ATOM 14 CB ILE A 2 4.160 -0.341 -6.358 1.00 0.00 C ATOM 15 CG1 ILE A 2 5.609 -0.813 -6.607 1.00 0.00 C ATOM 16 CG2 ILE A 2 3.329 -0.317 -7.647 1.00 0.00 C ATOM 17 CD1 ILE A 2 5.788 -2.232 -7.116 1.00 0.00 C ATOM 0 HA ILE A 2 4.723 0.948 -4.741 1.00 0.00 H new ATOM 0 HB ILE A 2 3.674 -1.056 -5.695 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.069 -0.134 -7.325 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.164 -0.714 -5.674 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.328 -1.309 -8.098 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.305 -0.023 -7.415 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.762 0.399 -8.346 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.850 -2.439 -7.250 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.370 -2.933 -6.394 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.273 -2.344 -8.070 1.00 0.00 H new ATOM 29 N VAL A 3 4.358 2.981 -7.245 1.00 0.00 N ATOM 30 CA VAL A 3 5.080 4.008 -8.025 1.00 0.00 C ATOM 31 C VAL A 3 5.967 4.864 -7.104 1.00 0.00 C ATOM 32 O VAL A 3 7.123 5.141 -7.431 1.00 0.00 O ATOM 33 CB VAL A 3 4.081 4.855 -8.837 1.00 0.00 C ATOM 34 CG1 VAL A 3 4.762 5.997 -9.597 1.00 0.00 C ATOM 35 CG2 VAL A 3 3.350 3.986 -9.870 1.00 0.00 C ATOM 0 H VAL A 3 3.343 3.039 -7.322 1.00 0.00 H new ATOM 0 HA VAL A 3 5.746 3.520 -8.737 1.00 0.00 H new ATOM 0 HB VAL A 3 3.384 5.273 -8.111 1.00 0.00 H new ATOM 0 HG11 VAL A 3 4.013 6.562 -10.152 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.263 6.657 -8.889 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.495 5.586 -10.291 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.649 4.602 -10.433 1.00 0.00 H new ATOM 0 HG22 VAL A 3 4.076 3.545 -10.553 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.805 3.193 -9.358 1.00 0.00 H new ATOM 45 N GLU A 4 5.487 5.162 -5.893 1.00 0.00 N ATOM 46 CA GLU A 4 6.220 5.856 -4.824 1.00 0.00 C ATOM 47 C GLU A 4 7.223 4.949 -4.067 1.00 0.00 C ATOM 48 O GLU A 4 7.980 5.432 -3.224 1.00 0.00 O ATOM 49 CB GLU A 4 5.214 6.478 -3.835 1.00 0.00 C ATOM 50 CG GLU A 4 4.282 7.546 -4.440 1.00 0.00 C ATOM 51 CD GLU A 4 3.191 7.003 -5.388 1.00 0.00 C ATOM 52 OE1 GLU A 4 2.715 5.859 -5.190 1.00 0.00 O ATOM 53 OE2 GLU A 4 2.790 7.732 -6.326 1.00 0.00 O ATOM 0 H GLU A 4 4.536 4.917 -5.617 1.00 0.00 H new ATOM 0 HA GLU A 4 6.818 6.632 -5.302 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.602 5.681 -3.413 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.768 6.926 -3.010 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.798 8.086 -3.626 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.889 8.268 -4.986 1.00 0.00 H new ATOM 60 N GLN A 5 7.249 3.641 -4.358 1.00 0.00 N ATOM 61 CA GLN A 5 8.207 2.665 -3.825 1.00 0.00 C ATOM 62 C GLN A 5 9.336 2.340 -4.811 1.00 0.00 C ATOM 63 O GLN A 5 10.484 2.253 -4.378 1.00 0.00 O ATOM 64 CB GLN A 5 7.480 1.369 -3.403 1.00 0.00 C ATOM 65 CG GLN A 5 8.410 0.308 -2.784 1.00 0.00 C ATOM 66 CD GLN A 5 9.105 0.718 -1.488 1.00 0.00 C ATOM 67 OE1 GLN A 5 8.678 0.395 -0.386 1.00 0.00 O ATOM 68 NE2 GLN A 5 10.237 1.382 -1.562 1.00 0.00 N ATOM 0 H GLN A 5 6.576 3.218 -4.997 1.00 0.00 H new ATOM 0 HA GLN A 5 8.669 3.125 -2.951 1.00 0.00 H new ATOM 0 HB2 GLN A 5 6.700 1.619 -2.684 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.985 0.941 -4.275 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.828 -0.594 -2.594 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.173 0.046 -3.518 1.00 0.00 H new ATOM 0 HE21 GLN A 5 10.607 1.659 -2.471 1.00 0.00 H new ATOM 0 HE22 GLN A 5 10.745 1.620 -0.710 1.00 0.00 H new ATOM 77 N CYS A 6 9.026 2.123 -6.096 1.00 0.00 N ATOM 78 CA CYS A 6 9.987 1.591 -7.070 1.00 0.00 C ATOM 79 C CYS A 6 10.343 2.523 -8.238 1.00 0.00 C ATOM 80 O CYS A 6 11.411 2.359 -8.825 1.00 0.00 O ATOM 81 CB CYS A 6 9.500 0.229 -7.584 1.00 0.00 C ATOM 82 SG CYS A 6 10.898 -0.882 -7.902 1.00 0.00 S ATOM 0 H CYS A 6 8.104 2.311 -6.489 1.00 0.00 H new ATOM 0 HA CYS A 6 10.924 1.487 -6.523 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.831 -0.222 -6.851 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.924 0.366 -8.499 1.00 0.00 H new ATOM 87 N CYS A 7 9.504 3.508 -8.588 1.00 0.00 N ATOM 88 CA CYS A 7 9.860 4.460 -9.646 1.00 0.00 C ATOM 89 C CYS A 7 10.629 5.665 -9.071 1.00 0.00 C ATOM 90 O CYS A 7 11.692 6.032 -9.581 1.00 0.00 O ATOM 91 CB CYS A 7 8.619 4.831 -10.462 1.00 0.00 C ATOM 92 SG CYS A 7 8.961 5.861 -11.919 1.00 0.00 S ATOM 0 H CYS A 7 8.590 3.664 -8.162 1.00 0.00 H new ATOM 0 HA CYS A 7 10.551 3.991 -10.346 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.125 3.915 -10.787 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.918 5.359 -9.815 1.00 0.00 H new ATOM 97 N THR A 8 10.155 6.232 -7.956 1.00 0.00 N ATOM 98 CA THR A 8 10.810 7.354 -7.250 1.00 0.00 C ATOM 99 C THR A 8 11.911 6.934 -6.261 1.00 0.00 C ATOM 100 O THR A 8 12.698 7.777 -5.825 1.00 0.00 O ATOM 101 CB THR A 8 9.776 8.215 -6.507 1.00 0.00 C ATOM 102 OG1 THR A 8 9.134 7.441 -5.524 1.00 0.00 O ATOM 103 CG2 THR A 8 8.704 8.784 -7.436 1.00 0.00 C ATOM 0 H THR A 8 9.293 5.924 -7.507 1.00 0.00 H new ATOM 0 HA THR A 8 11.296 7.928 -8.039 1.00 0.00 H new ATOM 0 HB THR A 8 10.323 9.048 -6.065 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.597 8.024 -4.948 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.001 9.383 -6.857 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.175 9.409 -8.195 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.170 7.966 -7.920 1.00 0.00 H new ATOM 111 N SER A 9 11.995 5.642 -5.918 1.00 0.00 N ATOM 112 CA SER A 9 12.994 5.042 -5.015 1.00 0.00 C ATOM 113 C SER A 9 13.320 3.595 -5.434 1.00 0.00 C ATOM 114 O SER A 9 12.775 3.091 -6.414 1.00 0.00 O ATOM 115 CB SER A 9 12.472 5.101 -3.573 1.00 0.00 C ATOM 116 OG SER A 9 13.516 4.862 -2.645 1.00 0.00 O ATOM 0 H SER A 9 11.338 4.951 -6.279 1.00 0.00 H new ATOM 0 HA SER A 9 13.922 5.610 -5.079 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.028 6.078 -3.383 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.683 4.361 -3.437 1.00 0.00 H new ATOM 0 HG SER A 9 13.160 4.906 -1.733 1.00 0.00 H new ATOM 122 N ILE A 10 14.201 2.905 -4.707 1.00 0.00 N ATOM 123 CA ILE A 10 14.505 1.477 -4.905 1.00 0.00 C ATOM 124 C ILE A 10 13.426 0.588 -4.258 1.00 0.00 C ATOM 125 O ILE A 10 12.961 0.872 -3.150 1.00 0.00 O ATOM 126 CB ILE A 10 15.926 1.151 -4.375 1.00 0.00 C ATOM 127 CG1 ILE A 10 16.972 1.801 -5.311 1.00 0.00 C ATOM 128 CG2 ILE A 10 16.160 -0.364 -4.234 1.00 0.00 C ATOM 129 CD1 ILE A 10 18.442 1.538 -4.952 1.00 0.00 C ATOM 0 H ILE A 10 14.736 3.327 -3.948 1.00 0.00 H new ATOM 0 HA ILE A 10 14.494 1.260 -5.973 1.00 0.00 H new ATOM 0 HB ILE A 10 16.029 1.566 -3.372 1.00 0.00 H new ATOM 0 HG12 ILE A 10 16.796 1.444 -6.326 1.00 0.00 H new ATOM 0 HG13 ILE A 10 16.806 2.878 -5.318 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.168 -0.543 -3.860 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.434 -0.781 -3.536 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.044 -0.842 -5.207 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.088 2.040 -5.673 1.00 0.00 H new ATOM 0 HD12 ILE A 10 18.647 1.922 -3.953 1.00 0.00 H new ATOM 0 HD13 ILE A 10 18.636 0.466 -4.976 1.00 0.00 H new ATOM 141 N CYS A 11 13.082 -0.531 -4.910 1.00 0.00 N ATOM 142 CA CYS A 11 12.254 -1.595 -4.338 1.00 0.00 C ATOM 143 C CYS A 11 12.947 -2.966 -4.396 1.00 0.00 C ATOM 144 O CYS A 11 14.006 -3.124 -5.010 1.00 0.00 O ATOM 145 CB CYS A 11 10.853 -1.589 -4.966 1.00 0.00 C ATOM 146 SG CYS A 11 10.619 -2.390 -6.574 1.00 0.00 S ATOM 0 H CYS A 11 13.378 -0.723 -5.867 1.00 0.00 H new ATOM 0 HA CYS A 11 12.122 -1.390 -3.276 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.171 -2.062 -4.259 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.539 -0.550 -5.065 1.00 0.00 H new ATOM 151 N SER A 12 12.348 -3.948 -3.722 1.00 0.00 N ATOM 152 CA SER A 12 12.850 -5.320 -3.580 1.00 0.00 C ATOM 153 C SER A 12 11.694 -6.325 -3.564 1.00 0.00 C ATOM 154 O SER A 12 10.544 -5.933 -3.361 1.00 0.00 O ATOM 155 CB SER A 12 13.627 -5.426 -2.259 1.00 0.00 C ATOM 156 OG SER A 12 14.266 -6.685 -2.142 1.00 0.00 O ATOM 0 H SER A 12 11.461 -3.806 -3.238 1.00 0.00 H new ATOM 0 HA SER A 12 13.497 -5.549 -4.427 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.371 -4.631 -2.206 1.00 0.00 H new ATOM 0 HB3 SER A 12 12.946 -5.281 -1.420 1.00 0.00 H new ATOM 0 HG SER A 12 14.010 -7.104 -1.294 1.00 0.00 H new ATOM 162 N LEU A 13 11.991 -7.622 -3.682 1.00 0.00 N ATOM 163 CA LEU A 13 11.085 -8.762 -3.483 1.00 0.00 C ATOM 164 C LEU A 13 10.164 -8.574 -2.261 1.00 0.00 C ATOM 165 O LEU A 13 8.959 -8.822 -2.342 1.00 0.00 O ATOM 166 CB LEU A 13 11.981 -10.009 -3.301 1.00 0.00 C ATOM 167 CG LEU A 13 11.247 -11.309 -2.924 1.00 0.00 C ATOM 168 CD1 LEU A 13 10.346 -11.780 -4.061 1.00 0.00 C ATOM 169 CD2 LEU A 13 12.256 -12.410 -2.605 1.00 0.00 C ATOM 0 H LEU A 13 12.931 -7.926 -3.935 1.00 0.00 H new ATOM 0 HA LEU A 13 10.422 -8.863 -4.342 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.529 -10.178 -4.228 1.00 0.00 H new ATOM 0 HB3 LEU A 13 12.720 -9.793 -2.529 1.00 0.00 H new ATOM 0 HG LEU A 13 10.634 -11.101 -2.047 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.840 -12.700 -3.767 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.604 -11.012 -4.279 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.949 -11.965 -4.950 1.00 0.00 H new ATOM 0 HD21 LEU A 13 11.725 -13.324 -2.340 1.00 0.00 H new ATOM 0 HD22 LEU A 13 12.882 -12.594 -3.478 1.00 0.00 H new ATOM 0 HD23 LEU A 13 12.882 -12.099 -1.769 1.00 0.00 H new ATOM 181 N TYR A 14 10.727 -8.086 -1.153 1.00 0.00 N ATOM 182 CA TYR A 14 10.002 -7.917 0.112 1.00 0.00 C ATOM 183 C TYR A 14 8.963 -6.784 0.056 1.00 0.00 C ATOM 184 O TYR A 14 7.934 -6.846 0.733 1.00 0.00 O ATOM 185 CB TYR A 14 11.018 -7.673 1.237 1.00 0.00 C ATOM 186 CG TYR A 14 12.110 -8.731 1.312 1.00 0.00 C ATOM 187 CD1 TYR A 14 11.792 -10.047 1.704 1.00 0.00 C ATOM 188 CD2 TYR A 14 13.432 -8.405 0.949 1.00 0.00 C ATOM 189 CE1 TYR A 14 12.793 -11.037 1.726 1.00 0.00 C ATOM 190 CE2 TYR A 14 14.439 -9.393 0.975 1.00 0.00 C ATOM 191 CZ TYR A 14 14.116 -10.714 1.367 1.00 0.00 C ATOM 192 OH TYR A 14 15.079 -11.678 1.398 1.00 0.00 O ATOM 0 H TYR A 14 11.704 -7.795 -1.106 1.00 0.00 H new ATOM 0 HA TYR A 14 9.440 -8.830 0.306 1.00 0.00 H new ATOM 0 HB2 TYR A 14 11.480 -6.696 1.093 1.00 0.00 H new ATOM 0 HB3 TYR A 14 10.491 -7.639 2.190 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.780 -10.296 1.988 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.675 -7.396 0.650 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.546 -12.047 2.019 1.00 0.00 H new ATOM 0 HE2 TYR A 14 15.452 -9.142 0.697 1.00 0.00 H new ATOM 0 HH TYR A 14 15.937 -11.293 1.121 1.00 0.00 H new ATOM 202 N GLN A 15 9.189 -5.786 -0.802 1.00 0.00 N ATOM 203 CA GLN A 15 8.224 -4.723 -1.089 1.00 0.00 C ATOM 204 C GLN A 15 7.207 -5.210 -2.131 1.00 0.00 C ATOM 205 O GLN A 15 6.003 -5.071 -1.942 1.00 0.00 O ATOM 206 CB GLN A 15 8.940 -3.447 -1.563 1.00 0.00 C ATOM 207 CG GLN A 15 10.169 -3.038 -0.730 1.00 0.00 C ATOM 208 CD GLN A 15 9.904 -2.980 0.771 1.00 0.00 C ATOM 209 OE1 GLN A 15 10.253 -3.875 1.533 1.00 0.00 O ATOM 210 NE2 GLN A 15 9.273 -1.939 1.267 1.00 0.00 N ATOM 0 H GLN A 15 10.060 -5.693 -1.324 1.00 0.00 H new ATOM 0 HA GLN A 15 7.688 -4.475 -0.173 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.253 -3.588 -2.598 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.225 -2.624 -1.555 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.977 -3.745 -0.920 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.515 -2.061 -1.066 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.974 -1.183 0.651 1.00 0.00 H new ATOM 0 HE22 GLN A 15 9.083 -1.887 2.268 1.00 0.00 H new ATOM 219 N LEU A 16 7.698 -5.850 -3.198 1.00 0.00 N ATOM 220 CA LEU A 16 6.931 -6.320 -4.353 1.00 0.00 C ATOM 221 C LEU A 16 5.804 -7.295 -3.960 1.00 0.00 C ATOM 222 O LEU A 16 4.661 -7.094 -4.369 1.00 0.00 O ATOM 223 CB LEU A 16 7.927 -6.911 -5.374 1.00 0.00 C ATOM 224 CG LEU A 16 8.761 -5.850 -6.125 1.00 0.00 C ATOM 225 CD1 LEU A 16 9.957 -6.476 -6.843 1.00 0.00 C ATOM 226 CD2 LEU A 16 7.934 -5.137 -7.194 1.00 0.00 C ATOM 0 H LEU A 16 8.692 -6.064 -3.282 1.00 0.00 H new ATOM 0 HA LEU A 16 6.404 -5.484 -4.814 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.604 -7.589 -4.855 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.375 -7.506 -6.102 1.00 0.00 H new ATOM 0 HG LEU A 16 9.095 -5.147 -5.362 1.00 0.00 H new ATOM 0 HD11 LEU A 16 10.519 -5.698 -7.360 1.00 0.00 H new ATOM 0 HD12 LEU A 16 10.602 -6.967 -6.115 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.603 -7.210 -7.567 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.554 -4.398 -7.701 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.571 -5.865 -7.919 1.00 0.00 H new ATOM 0 HD23 LEU A 16 7.086 -4.638 -6.725 1.00 0.00 H new ATOM 238 N GLU A 17 6.055 -8.278 -3.090 1.00 0.00 N ATOM 239 CA GLU A 17 4.993 -9.188 -2.620 1.00 0.00 C ATOM 240 C GLU A 17 3.908 -8.499 -1.771 1.00 0.00 C ATOM 241 O GLU A 17 2.780 -8.990 -1.705 1.00 0.00 O ATOM 242 CB GLU A 17 5.592 -10.359 -1.823 1.00 0.00 C ATOM 243 CG GLU A 17 6.353 -11.335 -2.724 1.00 0.00 C ATOM 244 CD GLU A 17 6.594 -12.680 -2.011 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.510 -12.779 -1.158 1.00 0.00 O ATOM 246 OE2 GLU A 17 5.853 -13.649 -2.309 1.00 0.00 O ATOM 0 H GLU A 17 6.977 -8.468 -2.696 1.00 0.00 H new ATOM 0 HA GLU A 17 4.505 -9.552 -3.524 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.265 -9.971 -1.059 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.794 -10.891 -1.305 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.789 -11.503 -3.641 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.309 -10.897 -3.013 1.00 0.00 H new ATOM 253 N ASN A 18 4.199 -7.345 -1.159 1.00 0.00 N ATOM 254 CA ASN A 18 3.227 -6.573 -0.374 1.00 0.00 C ATOM 255 C ASN A 18 2.258 -5.730 -1.240 1.00 0.00 C ATOM 256 O ASN A 18 1.343 -5.108 -0.696 1.00 0.00 O ATOM 257 CB ASN A 18 3.957 -5.754 0.714 1.00 0.00 C ATOM 258 CG ASN A 18 4.235 -6.597 1.948 1.00 0.00 C ATOM 259 OD1 ASN A 18 3.363 -6.819 2.778 1.00 0.00 O ATOM 260 ND2 ASN A 18 5.433 -7.107 2.123 1.00 0.00 N ATOM 0 H ASN A 18 5.124 -6.917 -1.195 1.00 0.00 H new ATOM 0 HA ASN A 18 2.570 -7.282 0.129 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.896 -5.370 0.314 1.00 0.00 H new ATOM 0 HB3 ASN A 18 3.351 -4.891 0.990 1.00 0.00 H new ATOM 0 HD21 ASN A 18 5.628 -7.681 2.943 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.168 -6.929 1.438 1.00 0.00 H new ATOM 267 N TYR A 19 2.394 -5.760 -2.574 1.00 0.00 N ATOM 268 CA TYR A 19 1.472 -5.119 -3.528 1.00 0.00 C ATOM 269 C TYR A 19 0.561 -6.117 -4.266 1.00 0.00 C ATOM 270 O TYR A 19 -0.040 -5.771 -5.284 1.00 0.00 O ATOM 271 CB TYR A 19 2.256 -4.199 -4.476 1.00 0.00 C ATOM 272 CG TYR A 19 3.101 -3.166 -3.757 1.00 0.00 C ATOM 273 CD1 TYR A 19 2.501 -2.236 -2.885 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.497 -3.180 -3.911 1.00 0.00 C ATOM 275 CE1 TYR A 19 3.290 -1.347 -2.137 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.295 -2.282 -3.178 1.00 0.00 C ATOM 277 CZ TYR A 19 4.695 -1.381 -2.273 1.00 0.00 C ATOM 278 OH TYR A 19 5.463 -0.562 -1.511 1.00 0.00 O ATOM 0 H TYR A 19 3.167 -6.242 -3.032 1.00 0.00 H new ATOM 0 HA TYR A 19 0.779 -4.502 -2.956 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.902 -4.808 -5.109 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.555 -3.688 -5.135 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.425 -2.207 -2.791 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.958 -3.880 -4.592 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.826 -0.643 -1.463 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.367 -2.283 -3.308 1.00 0.00 H new ATOM 0 HH TYR A 19 6.172 -1.084 -1.082 1.00 0.00 H new ATOM 288 N CYS A 20 0.448 -7.352 -3.762 1.00 0.00 N ATOM 289 CA CYS A 20 -0.298 -8.448 -4.390 1.00 0.00 C ATOM 290 C CYS A 20 -1.461 -8.975 -3.530 1.00 0.00 C ATOM 291 O CYS A 20 -1.567 -8.681 -2.334 1.00 0.00 O ATOM 292 CB CYS A 20 0.698 -9.525 -4.817 1.00 0.00 C ATOM 293 SG CYS A 20 1.826 -8.879 -6.078 1.00 0.00 S ATOM 0 H CYS A 20 0.885 -7.623 -2.881 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.806 -8.071 -5.278 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.267 -9.867 -3.952 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.162 -10.390 -5.208 1.00 0.00 H new ATOM 383 N HIS B 5 15.748 0.953 -9.158 1.00 0.00 N ATOM 384 CA HIS B 5 14.540 1.654 -9.619 1.00 0.00 C ATOM 385 C HIS B 5 13.927 0.906 -10.815 1.00 0.00 C ATOM 386 O HIS B 5 14.642 0.419 -11.694 1.00 0.00 O ATOM 387 CB HIS B 5 14.836 3.104 -10.041 1.00 0.00 C ATOM 388 CG HIS B 5 15.085 4.074 -8.915 1.00 0.00 C ATOM 389 ND1 HIS B 5 14.412 5.253 -8.690 1.00 0.00 N ATOM 390 CD2 HIS B 5 16.086 3.998 -7.989 1.00 0.00 C ATOM 391 CE1 HIS B 5 15.004 5.883 -7.662 1.00 0.00 C ATOM 392 NE2 HIS B 5 16.027 5.149 -7.188 1.00 0.00 N ATOM 0 HA HIS B 5 13.842 1.677 -8.782 1.00 0.00 H new ATOM 0 HB2 HIS B 5 15.709 3.102 -10.694 1.00 0.00 H new ATOM 0 HB3 HIS B 5 13.996 3.470 -10.632 1.00 0.00 H new ATOM 0 HD1 HIS B 5 13.604 5.590 -9.213 1.00 0.00 H new ATOM 0 HD2 HIS B 5 16.799 3.193 -7.890 1.00 0.00 H new ATOM 0 HE1 HIS B 5 14.701 6.843 -7.271 1.00 0.00 H new ATOM 400 N LEU B 6 12.598 0.859 -10.868 1.00 0.00 N ATOM 401 CA LEU B 6 11.784 0.301 -11.949 1.00 0.00 C ATOM 402 C LEU B 6 10.546 1.197 -12.143 1.00 0.00 C ATOM 403 O LEU B 6 9.792 1.434 -11.198 1.00 0.00 O ATOM 404 CB LEU B 6 11.351 -1.139 -11.597 1.00 0.00 C ATOM 405 CG LEU B 6 12.487 -2.142 -11.298 1.00 0.00 C ATOM 406 CD1 LEU B 6 11.882 -3.402 -10.682 1.00 0.00 C ATOM 407 CD2 LEU B 6 13.237 -2.582 -12.555 1.00 0.00 C ATOM 0 H LEU B 6 12.024 1.232 -10.112 1.00 0.00 H new ATOM 0 HA LEU B 6 12.363 0.268 -12.872 1.00 0.00 H new ATOM 0 HB2 LEU B 6 10.695 -1.096 -10.728 1.00 0.00 H new ATOM 0 HB3 LEU B 6 10.759 -1.530 -12.424 1.00 0.00 H new ATOM 0 HG LEU B 6 13.185 -1.637 -10.630 1.00 0.00 H new ATOM 0 HD11 LEU B 6 12.675 -4.118 -10.466 1.00 0.00 H new ATOM 0 HD12 LEU B 6 11.365 -3.143 -9.758 1.00 0.00 H new ATOM 0 HD13 LEU B 6 11.173 -3.845 -11.382 1.00 0.00 H new ATOM 0 HD21 LEU B 6 14.023 -3.286 -12.282 1.00 0.00 H new ATOM 0 HD22 LEU B 6 12.542 -3.063 -13.244 1.00 0.00 H new ATOM 0 HD23 LEU B 6 13.681 -1.711 -13.037 1.00 0.00 H new ATOM 419 N CYS B 7 10.310 1.680 -13.364 1.00 0.00 N ATOM 420 CA CYS B 7 9.157 2.510 -13.732 1.00 0.00 C ATOM 421 C CYS B 7 8.314 1.844 -14.829 1.00 0.00 C ATOM 422 O CYS B 7 8.847 1.153 -15.702 1.00 0.00 O ATOM 423 CB CYS B 7 9.643 3.894 -14.189 1.00 0.00 C ATOM 424 SG CYS B 7 10.466 4.922 -12.941 1.00 0.00 S ATOM 0 H CYS B 7 10.934 1.500 -14.150 1.00 0.00 H new ATOM 0 HA CYS B 7 8.520 2.624 -12.855 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.331 3.755 -15.023 1.00 0.00 H new ATOM 0 HB3 CYS B 7 8.785 4.446 -14.573 1.00 0.00 H new ATOM 429 N GLY B 8 6.999 2.085 -14.806 1.00 0.00 N ATOM 430 CA GLY B 8 6.067 1.699 -15.880 1.00 0.00 C ATOM 431 C GLY B 8 6.132 0.212 -16.254 1.00 0.00 C ATOM 432 O GLY B 8 5.840 -0.661 -15.435 1.00 0.00 O ATOM 0 H GLY B 8 6.541 2.562 -14.029 1.00 0.00 H new ATOM 0 HA2 GLY B 8 5.050 1.942 -15.570 1.00 0.00 H new ATOM 0 HA3 GLY B 8 6.282 2.296 -16.766 1.00 0.00 H new ATOM 436 N SER B 9 6.556 -0.086 -17.486 1.00 0.00 N ATOM 437 CA SER B 9 6.709 -1.455 -18.004 1.00 0.00 C ATOM 438 C SER B 9 7.690 -2.321 -17.201 1.00 0.00 C ATOM 439 O SER B 9 7.448 -3.516 -17.020 1.00 0.00 O ATOM 440 CB SER B 9 7.149 -1.410 -19.470 1.00 0.00 C ATOM 441 OG SER B 9 8.322 -0.618 -19.623 1.00 0.00 O ATOM 0 H SER B 9 6.808 0.630 -18.167 1.00 0.00 H new ATOM 0 HA SER B 9 5.731 -1.926 -17.906 1.00 0.00 H new ATOM 0 HB2 SER B 9 7.339 -2.422 -19.828 1.00 0.00 H new ATOM 0 HB3 SER B 9 6.346 -1.000 -20.083 1.00 0.00 H new ATOM 0 HG SER B 9 8.587 -0.604 -20.566 1.00 0.00 H new ATOM 447 N HIS B 10 8.764 -1.732 -16.659 1.00 0.00 N ATOM 448 CA HIS B 10 9.728 -2.436 -15.807 1.00 0.00 C ATOM 449 C HIS B 10 9.119 -2.802 -14.448 1.00 0.00 C ATOM 450 O HIS B 10 9.349 -3.896 -13.930 1.00 0.00 O ATOM 451 CB HIS B 10 10.970 -1.561 -15.591 1.00 0.00 C ATOM 452 CG HIS B 10 11.810 -1.333 -16.818 1.00 0.00 C ATOM 453 ND1 HIS B 10 12.995 -1.970 -17.106 1.00 0.00 N ATOM 454 CD2 HIS B 10 11.589 -0.414 -17.810 1.00 0.00 C ATOM 455 CE1 HIS B 10 13.482 -1.451 -18.245 1.00 0.00 C ATOM 456 NE2 HIS B 10 12.659 -0.495 -18.717 1.00 0.00 N ATOM 0 H HIS B 10 8.989 -0.747 -16.801 1.00 0.00 H new ATOM 0 HA HIS B 10 10.007 -3.359 -16.314 1.00 0.00 H new ATOM 0 HB2 HIS B 10 10.651 -0.594 -15.203 1.00 0.00 H new ATOM 0 HB3 HIS B 10 11.592 -2.023 -14.824 1.00 0.00 H new ATOM 0 HD2 HIS B 10 10.743 0.254 -17.882 1.00 0.00 H new ATOM 0 HE1 HIS B 10 14.404 -1.757 -18.716 1.00 0.00 H new ATOM 0 HE2 HIS B 10 12.787 0.059 -19.564 1.00 0.00 H new ATOM 464 N LEU B 11 8.312 -1.891 -13.893 1.00 0.00 N ATOM 465 CA LEU B 11 7.628 -2.055 -12.613 1.00 0.00 C ATOM 466 C LEU B 11 6.589 -3.176 -12.678 1.00 0.00 C ATOM 467 O LEU B 11 6.593 -4.056 -11.815 1.00 0.00 O ATOM 468 CB LEU B 11 7.045 -0.686 -12.217 1.00 0.00 C ATOM 469 CG LEU B 11 6.244 -0.620 -10.902 1.00 0.00 C ATOM 470 CD1 LEU B 11 6.223 0.833 -10.409 1.00 0.00 C ATOM 471 CD2 LEU B 11 4.788 -1.068 -11.083 1.00 0.00 C ATOM 0 H LEU B 11 8.113 -0.995 -14.338 1.00 0.00 H new ATOM 0 HA LEU B 11 8.322 -2.371 -11.834 1.00 0.00 H new ATOM 0 HB2 LEU B 11 7.868 0.025 -12.148 1.00 0.00 H new ATOM 0 HB3 LEU B 11 6.397 -0.347 -13.025 1.00 0.00 H new ATOM 0 HG LEU B 11 6.729 -1.289 -10.191 1.00 0.00 H new ATOM 0 HD11 LEU B 11 5.659 0.893 -9.478 1.00 0.00 H new ATOM 0 HD12 LEU B 11 7.244 1.174 -10.237 1.00 0.00 H new ATOM 0 HD13 LEU B 11 5.751 1.466 -11.161 1.00 0.00 H new ATOM 0 HD21 LEU B 11 4.266 -1.003 -10.128 1.00 0.00 H new ATOM 0 HD22 LEU B 11 4.296 -0.422 -11.810 1.00 0.00 H new ATOM 0 HD23 LEU B 11 4.766 -2.098 -11.440 1.00 0.00 H new ATOM 483 N VAL B 12 5.735 -3.190 -13.711 1.00 0.00 N ATOM 484 CA VAL B 12 4.674 -4.204 -13.822 1.00 0.00 C ATOM 485 C VAL B 12 5.234 -5.589 -14.127 1.00 0.00 C ATOM 486 O VAL B 12 4.755 -6.569 -13.568 1.00 0.00 O ATOM 487 CB VAL B 12 3.571 -3.830 -14.826 1.00 0.00 C ATOM 488 CG1 VAL B 12 2.848 -2.553 -14.382 1.00 0.00 C ATOM 489 CG2 VAL B 12 4.055 -3.643 -16.265 1.00 0.00 C ATOM 0 H VAL B 12 5.756 -2.517 -14.477 1.00 0.00 H new ATOM 0 HA VAL B 12 4.205 -4.234 -12.839 1.00 0.00 H new ATOM 0 HB VAL B 12 2.896 -4.685 -14.828 1.00 0.00 H new ATOM 0 HG11 VAL B 12 2.071 -2.305 -15.105 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.395 -2.713 -13.403 1.00 0.00 H new ATOM 0 HG13 VAL B 12 3.563 -1.732 -14.321 1.00 0.00 H new ATOM 0 HG21 VAL B 12 3.210 -3.381 -16.902 1.00 0.00 H new ATOM 0 HG22 VAL B 12 4.796 -2.844 -16.299 1.00 0.00 H new ATOM 0 HG23 VAL B 12 4.504 -4.570 -16.621 1.00 0.00 H new ATOM 499 N GLU B 13 6.282 -5.683 -14.951 1.00 0.00 N ATOM 500 CA GLU B 13 6.917 -6.961 -15.282 1.00 0.00 C ATOM 501 C GLU B 13 7.580 -7.589 -14.050 1.00 0.00 C ATOM 502 O GLU B 13 7.351 -8.764 -13.765 1.00 0.00 O ATOM 503 CB GLU B 13 7.906 -6.762 -16.439 1.00 0.00 C ATOM 504 CG GLU B 13 8.515 -8.084 -16.926 1.00 0.00 C ATOM 505 CD GLU B 13 9.397 -7.864 -18.168 1.00 0.00 C ATOM 506 OE1 GLU B 13 10.614 -7.601 -18.015 1.00 0.00 O ATOM 507 OE2 GLU B 13 8.882 -7.965 -19.308 1.00 0.00 O ATOM 0 H GLU B 13 6.712 -4.878 -15.406 1.00 0.00 H new ATOM 0 HA GLU B 13 6.152 -7.665 -15.610 1.00 0.00 H new ATOM 0 HB2 GLU B 13 7.396 -6.273 -17.269 1.00 0.00 H new ATOM 0 HB3 GLU B 13 8.705 -6.094 -16.119 1.00 0.00 H new ATOM 0 HG2 GLU B 13 9.109 -8.530 -16.128 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.718 -8.790 -17.162 1.00 0.00 H new ATOM 514 N ALA B 14 8.332 -6.804 -13.268 1.00 0.00 N ATOM 515 CA ALA B 14 8.957 -7.277 -12.033 1.00 0.00 C ATOM 516 C ALA B 14 7.937 -7.706 -10.961 1.00 0.00 C ATOM 517 O ALA B 14 8.075 -8.770 -10.358 1.00 0.00 O ATOM 518 CB ALA B 14 9.852 -6.155 -11.514 1.00 0.00 C ATOM 0 H ALA B 14 8.522 -5.824 -13.476 1.00 0.00 H new ATOM 0 HA ALA B 14 9.535 -8.174 -12.253 1.00 0.00 H new ATOM 0 HB1 ALA B 14 10.336 -6.473 -10.591 1.00 0.00 H new ATOM 0 HB2 ALA B 14 10.612 -5.921 -12.260 1.00 0.00 H new ATOM 0 HB3 ALA B 14 9.248 -5.268 -11.320 1.00 0.00 H new ATOM 524 N LEU B 15 6.886 -6.906 -10.747 1.00 0.00 N ATOM 525 CA LEU B 15 5.830 -7.178 -9.772 1.00 0.00 C ATOM 526 C LEU B 15 4.994 -8.410 -10.170 1.00 0.00 C ATOM 527 O LEU B 15 4.724 -9.269 -9.332 1.00 0.00 O ATOM 528 CB LEU B 15 5.021 -5.877 -9.618 1.00 0.00 C ATOM 529 CG LEU B 15 3.768 -5.986 -8.755 1.00 0.00 C ATOM 530 CD1 LEU B 15 4.084 -6.426 -7.329 1.00 0.00 C ATOM 531 CD2 LEU B 15 3.078 -4.622 -8.672 1.00 0.00 C ATOM 0 H LEU B 15 6.745 -6.035 -11.258 1.00 0.00 H new ATOM 0 HA LEU B 15 6.238 -7.451 -8.799 1.00 0.00 H new ATOM 0 HB2 LEU B 15 5.671 -5.113 -9.191 1.00 0.00 H new ATOM 0 HB3 LEU B 15 4.730 -5.530 -10.610 1.00 0.00 H new ATOM 0 HG LEU B 15 3.128 -6.733 -9.224 1.00 0.00 H new ATOM 0 HD11 LEU B 15 3.160 -6.489 -6.754 1.00 0.00 H new ATOM 0 HD12 LEU B 15 4.566 -7.403 -7.348 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.752 -5.701 -6.864 1.00 0.00 H new ATOM 0 HD21 LEU B 15 2.183 -4.704 -8.055 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.759 -3.896 -8.229 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.799 -4.294 -9.673 1.00 0.00 H new ATOM 543 N TYR B 16 4.665 -8.554 -11.454 1.00 0.00 N ATOM 544 CA TYR B 16 3.959 -9.723 -11.985 1.00 0.00 C ATOM 545 C TYR B 16 4.812 -10.999 -11.901 1.00 0.00 C ATOM 546 O TYR B 16 4.314 -12.052 -11.498 1.00 0.00 O ATOM 547 CB TYR B 16 3.567 -9.425 -13.436 1.00 0.00 C ATOM 548 CG TYR B 16 2.823 -10.520 -14.174 1.00 0.00 C ATOM 549 CD1 TYR B 16 1.789 -11.245 -13.548 1.00 0.00 C ATOM 550 CD2 TYR B 16 3.161 -10.790 -15.514 1.00 0.00 C ATOM 551 CE1 TYR B 16 1.098 -12.243 -14.262 1.00 0.00 C ATOM 552 CE2 TYR B 16 2.477 -11.791 -16.226 1.00 0.00 C ATOM 553 CZ TYR B 16 1.441 -12.520 -15.601 1.00 0.00 C ATOM 554 OH TYR B 16 0.767 -13.482 -16.287 1.00 0.00 O ATOM 0 H TYR B 16 4.883 -7.855 -12.164 1.00 0.00 H new ATOM 0 HA TYR B 16 3.070 -9.908 -11.382 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.949 -8.527 -13.445 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.474 -9.193 -13.994 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.527 -11.035 -12.522 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.947 -10.227 -15.996 1.00 0.00 H new ATOM 0 HE1 TYR B 16 0.304 -12.797 -13.783 1.00 0.00 H new ATOM 0 HE2 TYR B 16 2.744 -12.003 -17.251 1.00 0.00 H new ATOM 0 HH TYR B 16 1.126 -13.547 -17.197 1.00 0.00 H new ATOM 564 N LEU B 17 6.116 -10.907 -12.202 1.00 0.00 N ATOM 565 CA LEU B 17 7.074 -12.018 -12.094 1.00 0.00 C ATOM 566 C LEU B 17 7.264 -12.469 -10.636 1.00 0.00 C ATOM 567 O LEU B 17 7.297 -13.669 -10.363 1.00 0.00 O ATOM 568 CB LEU B 17 8.385 -11.583 -12.775 1.00 0.00 C ATOM 569 CG LEU B 17 9.512 -12.627 -12.931 1.00 0.00 C ATOM 570 CD1 LEU B 17 10.358 -12.813 -11.670 1.00 0.00 C ATOM 571 CD2 LEU B 17 9.023 -13.989 -13.430 1.00 0.00 C ATOM 0 H LEU B 17 6.542 -10.042 -12.534 1.00 0.00 H new ATOM 0 HA LEU B 17 6.691 -12.900 -12.606 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.136 -11.212 -13.769 1.00 0.00 H new ATOM 0 HB3 LEU B 17 8.788 -10.741 -12.213 1.00 0.00 H new ATOM 0 HG LEU B 17 10.150 -12.196 -13.702 1.00 0.00 H new ATOM 0 HD11 LEU B 17 11.129 -13.561 -11.856 1.00 0.00 H new ATOM 0 HD12 LEU B 17 10.828 -11.866 -11.404 1.00 0.00 H new ATOM 0 HD13 LEU B 17 9.721 -13.144 -10.850 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.869 -14.671 -13.515 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.299 -14.396 -12.725 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.552 -13.871 -14.406 1.00 0.00 H new ATOM 583 N VAL B 18 7.307 -11.525 -9.686 1.00 0.00 N ATOM 584 CA VAL B 18 7.398 -11.826 -8.248 1.00 0.00 C ATOM 585 C VAL B 18 6.119 -12.504 -7.762 1.00 0.00 C ATOM 586 O VAL B 18 6.180 -13.494 -7.027 1.00 0.00 O ATOM 587 CB VAL B 18 7.713 -10.545 -7.442 1.00 0.00 C ATOM 588 CG1 VAL B 18 7.338 -10.652 -5.960 1.00 0.00 C ATOM 589 CG2 VAL B 18 9.213 -10.257 -7.522 1.00 0.00 C ATOM 0 H VAL B 18 7.280 -10.527 -9.893 1.00 0.00 H new ATOM 0 HA VAL B 18 8.221 -12.523 -8.086 1.00 0.00 H new ATOM 0 HB VAL B 18 7.115 -9.748 -7.884 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.586 -9.719 -5.454 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.269 -10.842 -5.868 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.893 -11.471 -5.503 1.00 0.00 H new ATOM 0 HG21 VAL B 18 9.441 -9.354 -6.955 1.00 0.00 H new ATOM 0 HG22 VAL B 18 9.768 -11.097 -7.105 1.00 0.00 H new ATOM 0 HG23 VAL B 18 9.501 -10.114 -8.563 1.00 0.00 H new ATOM 599 N CYS B 19 4.951 -12.018 -8.184 1.00 0.00 N ATOM 600 CA CYS B 19 3.686 -12.535 -7.697 1.00 0.00 C ATOM 601 C CYS B 19 3.198 -13.790 -8.435 1.00 0.00 C ATOM 602 O CYS B 19 2.360 -14.501 -7.889 1.00 0.00 O ATOM 603 CB CYS B 19 2.710 -11.367 -7.592 1.00 0.00 C ATOM 604 SG CYS B 19 3.273 -10.268 -6.260 1.00 0.00 S ATOM 0 H CYS B 19 4.862 -11.264 -8.865 1.00 0.00 H new ATOM 0 HA CYS B 19 3.801 -12.944 -6.693 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.664 -10.825 -8.537 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.704 -11.731 -7.384 1.00 0.00 H new ATOM 609 N GLY B 20 3.752 -14.125 -9.603 1.00 0.00 N ATOM 610 CA GLY B 20 3.545 -15.404 -10.295 1.00 0.00 C ATOM 611 C GLY B 20 2.074 -15.789 -10.483 1.00 0.00 C ATOM 612 O GLY B 20 1.651 -16.867 -10.063 1.00 0.00 O ATOM 0 H GLY B 20 4.376 -13.497 -10.110 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.024 -15.356 -11.273 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.046 -16.193 -9.733 1.00 0.00 H new ATOM 616 N GLU B 21 1.291 -14.884 -11.074 1.00 0.00 N ATOM 617 CA GLU B 21 -0.163 -15.017 -11.297 1.00 0.00 C ATOM 618 C GLU B 21 -1.038 -15.032 -10.018 1.00 0.00 C ATOM 619 O GLU B 21 -2.232 -15.335 -10.099 1.00 0.00 O ATOM 620 CB GLU B 21 -0.498 -16.160 -12.284 1.00 0.00 C ATOM 621 CG GLU B 21 0.199 -16.027 -13.643 1.00 0.00 C ATOM 622 CD GLU B 21 -0.185 -17.196 -14.570 1.00 0.00 C ATOM 623 OE1 GLU B 21 -1.270 -17.149 -15.202 1.00 0.00 O ATOM 624 OE2 GLU B 21 0.589 -18.180 -14.677 1.00 0.00 O ATOM 0 H GLU B 21 1.660 -14.001 -11.427 1.00 0.00 H new ATOM 0 HA GLU B 21 -0.452 -14.082 -11.777 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -0.216 -17.111 -11.833 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -1.576 -16.188 -12.440 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -0.079 -15.081 -14.108 1.00 0.00 H new ATOM 0 HG3 GLU B 21 1.280 -16.008 -13.502 1.00 0.00 H new ATOM 631 N ARG B 22 -0.509 -14.643 -8.843 1.00 0.00 N ATOM 632 CA ARG B 22 -1.327 -14.403 -7.625 1.00 0.00 C ATOM 633 C ARG B 22 -2.260 -13.183 -7.762 1.00 0.00 C ATOM 634 O ARG B 22 -3.253 -13.094 -7.044 1.00 0.00 O ATOM 635 CB ARG B 22 -0.433 -14.245 -6.377 1.00 0.00 C ATOM 636 CG ARG B 22 0.129 -15.589 -5.880 1.00 0.00 C ATOM 637 CD ARG B 22 1.064 -15.436 -4.670 1.00 0.00 C ATOM 638 NE ARG B 22 2.418 -14.993 -5.064 1.00 0.00 N ATOM 639 CZ ARG B 22 3.412 -14.677 -4.250 1.00 0.00 C ATOM 640 NH1 ARG B 22 3.284 -14.631 -2.957 1.00 0.00 N ATOM 641 NH2 ARG B 22 4.605 -14.388 -4.677 1.00 0.00 N ATOM 0 H ARG B 22 0.489 -14.485 -8.705 1.00 0.00 H new ATOM 0 HA ARG B 22 -1.958 -15.284 -7.505 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.393 -13.573 -6.609 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -1.009 -13.778 -5.578 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -0.698 -16.246 -5.613 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.671 -16.073 -6.692 1.00 0.00 H new ATOM 0 HD2 ARG B 22 0.637 -14.716 -3.972 1.00 0.00 H new ATOM 0 HD3 ARG B 22 1.134 -16.388 -4.144 1.00 0.00 H new ATOM 0 HE ARG B 22 2.605 -14.924 -6.064 1.00 0.00 H new ATOM 0 HH11 ARG B 22 2.385 -14.844 -2.526 1.00 0.00 H new ATOM 0 HH12 ARG B 22 4.083 -14.381 -2.374 1.00 0.00 H new ATOM 0 HH21 ARG B 22 4.805 -14.399 -5.677 1.00 0.00 H new ATOM 0 HH22 ARG B 22 5.341 -14.150 -4.012 1.00 0.00 H new ATOM 655 N GLY B 23 -1.963 -12.275 -8.691 1.00 0.00 N ATOM 656 CA GLY B 23 -2.682 -11.019 -8.937 1.00 0.00 C ATOM 657 C GLY B 23 -2.053 -9.840 -8.191 1.00 0.00 C ATOM 658 O GLY B 23 -1.720 -9.940 -7.009 1.00 0.00 O ATOM 0 H GLY B 23 -1.175 -12.399 -9.326 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.688 -10.809 -10.007 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.721 -11.130 -8.628 1.00 0.00 H new ATOM 662 N PHE B 24 -1.869 -8.724 -8.900 1.00 0.00 N ATOM 663 CA PHE B 24 -1.125 -7.545 -8.429 1.00 0.00 C ATOM 664 C PHE B 24 -1.816 -6.200 -8.739 1.00 0.00 C ATOM 665 O PHE B 24 -2.016 -5.382 -7.840 1.00 0.00 O ATOM 666 CB PHE B 24 0.313 -7.609 -8.988 1.00 0.00 C ATOM 667 CG PHE B 24 0.453 -7.484 -10.500 1.00 0.00 C ATOM 668 CD1 PHE B 24 0.141 -8.572 -11.334 1.00 0.00 C ATOM 669 CD2 PHE B 24 0.862 -6.267 -11.078 1.00 0.00 C ATOM 670 CE1 PHE B 24 0.150 -8.413 -12.733 1.00 0.00 C ATOM 671 CE2 PHE B 24 0.903 -6.117 -12.476 1.00 0.00 C ATOM 672 CZ PHE B 24 0.527 -7.186 -13.305 1.00 0.00 C ATOM 0 H PHE B 24 -2.241 -8.609 -9.843 1.00 0.00 H new ATOM 0 HA PHE B 24 -1.098 -7.580 -7.340 1.00 0.00 H new ATOM 0 HB2 PHE B 24 0.897 -6.815 -8.523 1.00 0.00 H new ATOM 0 HB3 PHE B 24 0.759 -8.555 -8.680 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.106 -9.530 -10.901 1.00 0.00 H new ATOM 0 HD2 PHE B 24 1.147 -5.442 -10.442 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -0.134 -9.238 -13.369 1.00 0.00 H new ATOM 0 HE2 PHE B 24 1.223 -5.182 -12.911 1.00 0.00 H new ATOM 0 HZ PHE B 24 0.528 -7.066 -14.378 1.00 0.00 H new