USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 302 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= -0.0144 K(o=-0.5,f=-1.6) USER MOD Set 1.2: A 12 SER OG : rot -5:sc= -0.476! USER MOD Set 1.3: A 15 GLN :FLIP amide:sc=-0.00918 F(o=-1.7,f=-0.5) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.209 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot -7:sc= -5.02! USER MOD Single : A 21 ASN : amide:sc= -0.223 K(o=-0.22,f=-1.4!) USER MOD Single : B 5 HIS : no HE2:sc= -2.79 K(o=-2.8,f=-3.4!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS :FLIP no HE2:sc= 0.284 F(o=-2.3!,f=0.28) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 12:sc= -7.19! USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.510 3.435 1.414 1.00 0.00 N ATOM 11 CA ILE A 2 -5.336 4.241 1.848 1.00 0.00 C ATOM 12 C ILE A 2 -4.874 5.137 0.696 1.00 0.00 C ATOM 13 O ILE A 2 -3.846 5.780 0.771 1.00 0.00 O ATOM 14 CB ILE A 2 -4.199 3.305 2.262 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.154 4.093 3.055 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.544 2.702 1.017 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.597 4.203 4.515 1.00 0.00 C ATOM 0 HA ILE A 2 -5.617 4.864 2.697 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.601 2.503 2.881 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.186 3.596 2.994 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.030 5.087 2.626 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.735 2.036 1.318 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.287 2.139 0.452 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.143 3.501 0.393 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.853 4.764 5.080 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.556 4.718 4.566 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.698 3.205 4.941 1.00 0.00 H new ATOM 29 N VAL A 3 -5.626 5.184 -0.369 1.00 0.00 N ATOM 30 CA VAL A 3 -5.238 6.036 -1.524 1.00 0.00 C ATOM 31 C VAL A 3 -4.740 7.393 -1.016 1.00 0.00 C ATOM 32 O VAL A 3 -3.949 8.055 -1.657 1.00 0.00 O ATOM 33 CB VAL A 3 -6.459 6.238 -2.424 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.206 7.396 -3.385 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.717 4.963 -3.228 1.00 0.00 C ATOM 0 H VAL A 3 -6.496 4.666 -0.488 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.441 5.553 -2.089 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.327 6.464 -1.805 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.078 7.536 -4.024 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.023 8.308 -2.816 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.336 7.173 -4.003 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.587 5.107 -3.869 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.846 4.738 -3.843 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.903 4.134 -2.545 1.00 0.00 H new ATOM 45 N GLU A 4 -5.202 7.812 0.131 1.00 0.00 N ATOM 46 CA GLU A 4 -4.760 9.127 0.678 1.00 0.00 C ATOM 47 C GLU A 4 -3.277 9.064 1.048 1.00 0.00 C ATOM 48 O GLU A 4 -2.608 10.075 1.139 1.00 0.00 O ATOM 49 CB GLU A 4 -5.584 9.457 1.926 1.00 0.00 C ATOM 50 CG GLU A 4 -5.585 10.970 2.153 1.00 0.00 C ATOM 51 CD GLU A 4 -6.335 11.292 3.448 1.00 0.00 C ATOM 52 OE1 GLU A 4 -7.178 10.498 3.832 1.00 0.00 O ATOM 53 OE2 GLU A 4 -6.051 12.325 4.031 1.00 0.00 O ATOM 0 H GLU A 4 -5.866 7.301 0.713 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.908 9.900 -0.076 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.606 9.096 1.806 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.166 8.949 2.795 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.561 11.340 2.211 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.059 11.474 1.311 1.00 0.00 H new ATOM 60 N GLN A 5 -2.753 7.890 1.270 1.00 0.00 N ATOM 61 CA GLN A 5 -1.313 7.781 1.640 1.00 0.00 C ATOM 62 C GLN A 5 -0.506 7.256 0.450 1.00 0.00 C ATOM 63 O GLN A 5 0.662 7.554 0.303 1.00 0.00 O ATOM 64 CB GLN A 5 -1.159 6.822 2.823 1.00 0.00 C ATOM 65 CG GLN A 5 0.190 7.067 3.501 1.00 0.00 C ATOM 66 CD GLN A 5 0.165 6.488 4.918 1.00 0.00 C ATOM 67 OE1 GLN A 5 0.836 5.516 5.201 1.00 0.00 O ATOM 68 NE2 GLN A 5 -0.586 7.049 5.826 1.00 0.00 N ATOM 0 H GLN A 5 -3.257 7.005 1.212 1.00 0.00 H new ATOM 0 HA GLN A 5 -0.941 8.767 1.918 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.970 6.973 3.536 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.224 5.790 2.480 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.989 6.604 2.922 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.401 8.136 3.538 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.150 7.865 5.589 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.609 6.671 6.773 1.00 0.00 H new ATOM 77 N CYS A 6 -1.112 6.471 -0.400 1.00 0.00 N ATOM 78 CA CYS A 6 -0.365 5.930 -1.572 1.00 0.00 C ATOM 79 C CYS A 6 -0.615 6.808 -2.799 1.00 0.00 C ATOM 80 O CYS A 6 -0.128 6.535 -3.877 1.00 0.00 O ATOM 81 CB CYS A 6 -0.836 4.502 -1.861 1.00 0.00 C ATOM 82 SG CYS A 6 -0.453 3.420 -0.453 1.00 0.00 S ATOM 0 H CYS A 6 -2.088 6.182 -0.334 1.00 0.00 H new ATOM 0 HA CYS A 6 0.701 5.925 -1.347 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.909 4.497 -2.052 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.350 4.126 -2.761 1.00 0.00 H new ATOM 87 N CYS A 7 -1.369 7.862 -2.646 1.00 0.00 N ATOM 88 CA CYS A 7 -1.645 8.756 -3.805 1.00 0.00 C ATOM 89 C CYS A 7 -1.523 10.217 -3.364 1.00 0.00 C ATOM 90 O CYS A 7 -0.770 10.986 -3.928 1.00 0.00 O ATOM 91 CB CYS A 7 -3.059 8.498 -4.313 1.00 0.00 C ATOM 92 SG CYS A 7 -3.075 8.622 -6.117 1.00 0.00 S ATOM 0 H CYS A 7 -1.806 8.142 -1.768 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.927 8.556 -4.600 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.395 7.509 -4.002 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.751 9.221 -3.881 1.00 0.00 H new ATOM 97 N THR A 8 -2.256 10.605 -2.356 1.00 0.00 N ATOM 98 CA THR A 8 -2.181 12.013 -1.878 1.00 0.00 C ATOM 99 C THR A 8 -0.843 12.234 -1.168 1.00 0.00 C ATOM 100 O THR A 8 -0.391 13.348 -1.003 1.00 0.00 O ATOM 101 CB THR A 8 -3.329 12.282 -0.902 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.550 11.839 -1.479 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.413 13.778 -0.609 1.00 0.00 C ATOM 0 H THR A 8 -2.904 10.007 -1.843 1.00 0.00 H new ATOM 0 HA THR A 8 -2.261 12.693 -2.726 1.00 0.00 H new ATOM 0 HB THR A 8 -3.150 11.744 0.029 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.287 12.008 -0.856 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.231 13.967 0.086 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.476 14.115 -0.167 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.592 14.321 -1.537 1.00 0.00 H new ATOM 111 N SER A 9 -0.207 11.173 -0.751 1.00 0.00 N ATOM 112 CA SER A 9 1.103 11.312 -0.056 1.00 0.00 C ATOM 113 C SER A 9 1.999 10.135 -0.439 1.00 0.00 C ATOM 114 O SER A 9 1.725 9.412 -1.378 1.00 0.00 O ATOM 115 CB SER A 9 0.880 11.313 1.457 1.00 0.00 C ATOM 116 OG SER A 9 1.643 12.360 2.042 1.00 0.00 O ATOM 0 H SER A 9 -0.539 10.215 -0.862 1.00 0.00 H new ATOM 0 HA SER A 9 1.579 12.247 -0.351 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.178 11.450 1.680 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.174 10.353 1.880 1.00 0.00 H new ATOM 0 HG SER A 9 1.502 12.365 3.012 1.00 0.00 H new ATOM 122 N ILE A 10 3.069 9.932 0.278 1.00 0.00 N ATOM 123 CA ILE A 10 3.978 8.799 -0.050 1.00 0.00 C ATOM 124 C ILE A 10 3.590 7.581 0.788 1.00 0.00 C ATOM 125 O ILE A 10 3.197 7.699 1.931 1.00 0.00 O ATOM 126 CB ILE A 10 5.419 9.201 0.264 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.842 10.343 -0.663 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.344 8.004 0.048 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.153 11.637 -0.225 1.00 0.00 C ATOM 0 H ILE A 10 3.353 10.501 1.076 1.00 0.00 H new ATOM 0 HA ILE A 10 3.893 8.552 -1.108 1.00 0.00 H new ATOM 0 HB ILE A 10 5.485 9.528 1.302 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.925 10.467 -0.634 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.575 10.107 -1.693 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.371 8.293 0.272 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.044 7.189 0.707 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.278 7.676 -0.989 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.454 12.451 -0.885 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.072 11.509 -0.277 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.442 11.874 0.799 1.00 0.00 H new ATOM 141 N CYS A 11 3.697 6.406 0.228 1.00 0.00 N ATOM 142 CA CYS A 11 3.334 5.182 0.993 1.00 0.00 C ATOM 143 C CYS A 11 4.599 4.376 1.296 1.00 0.00 C ATOM 144 O CYS A 11 5.321 3.979 0.403 1.00 0.00 O ATOM 145 CB CYS A 11 2.372 4.328 0.166 1.00 0.00 C ATOM 146 SG CYS A 11 0.687 4.536 0.791 1.00 0.00 S ATOM 0 H CYS A 11 4.020 6.243 -0.726 1.00 0.00 H new ATOM 0 HA CYS A 11 2.852 5.469 1.928 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.420 4.620 -0.883 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.664 3.279 0.219 1.00 0.00 H new ATOM 151 N SER A 12 4.870 4.127 2.547 1.00 0.00 N ATOM 152 CA SER A 12 6.085 3.342 2.902 1.00 0.00 C ATOM 153 C SER A 12 5.798 1.855 2.695 1.00 0.00 C ATOM 154 O SER A 12 4.923 1.289 3.319 1.00 0.00 O ATOM 155 CB SER A 12 6.444 3.591 4.368 1.00 0.00 C ATOM 156 OG SER A 12 5.581 2.826 5.199 1.00 0.00 O ATOM 0 H SER A 12 4.303 4.433 3.338 1.00 0.00 H new ATOM 0 HA SER A 12 6.918 3.649 2.269 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.483 3.316 4.552 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.348 4.651 4.603 1.00 0.00 H new ATOM 0 HG SER A 12 4.901 2.386 4.647 1.00 0.00 H new ATOM 162 N LEU A 13 6.521 1.216 1.815 1.00 0.00 N ATOM 163 CA LEU A 13 6.278 -0.233 1.567 1.00 0.00 C ATOM 164 C LEU A 13 6.098 -0.956 2.899 1.00 0.00 C ATOM 165 O LEU A 13 5.401 -1.947 2.989 1.00 0.00 O ATOM 166 CB LEU A 13 7.462 -0.834 0.810 1.00 0.00 C ATOM 167 CG LEU A 13 8.729 -0.692 1.652 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.200 -2.075 2.106 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.821 -0.030 0.813 1.00 0.00 C ATOM 0 H LEU A 13 7.267 1.634 1.259 1.00 0.00 H new ATOM 0 HA LEU A 13 5.375 -0.349 0.968 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.273 -1.885 0.593 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.590 -0.329 -0.147 1.00 0.00 H new ATOM 0 HG LEU A 13 8.518 -0.078 2.527 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.104 -1.973 2.707 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.420 -2.547 2.703 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.413 -2.692 1.233 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.727 0.073 1.411 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.031 -0.646 -0.062 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.485 0.956 0.491 1.00 0.00 H new ATOM 181 N TYR A 14 6.720 -0.472 3.937 1.00 0.00 N ATOM 182 CA TYR A 14 6.573 -1.136 5.260 1.00 0.00 C ATOM 183 C TYR A 14 5.095 -1.151 5.648 1.00 0.00 C ATOM 184 O TYR A 14 4.530 -2.183 5.947 1.00 0.00 O ATOM 185 CB TYR A 14 7.371 -0.364 6.312 1.00 0.00 C ATOM 186 CG TYR A 14 7.789 -1.305 7.416 1.00 0.00 C ATOM 187 CD1 TYR A 14 8.986 -2.025 7.306 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.982 -1.456 8.551 1.00 0.00 C ATOM 189 CE1 TYR A 14 9.374 -2.898 8.331 1.00 0.00 C ATOM 190 CE2 TYR A 14 7.371 -2.329 9.577 1.00 0.00 C ATOM 191 CZ TYR A 14 8.566 -3.050 9.465 1.00 0.00 C ATOM 192 OH TYR A 14 8.949 -3.910 10.475 1.00 0.00 O ATOM 0 H TYR A 14 7.322 0.352 3.926 1.00 0.00 H new ATOM 0 HA TYR A 14 6.949 -2.157 5.203 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.250 0.092 5.856 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.767 0.447 6.720 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.609 -1.907 6.432 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.060 -0.900 8.636 1.00 0.00 H new ATOM 0 HE1 TYR A 14 10.296 -3.454 8.247 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.750 -2.445 10.453 1.00 0.00 H new ATOM 0 HH TYR A 14 8.277 -3.897 11.188 1.00 0.00 H new ATOM 202 N GLN A 15 4.459 -0.013 5.636 1.00 0.00 N ATOM 203 CA GLN A 15 3.015 0.036 6.000 1.00 0.00 C ATOM 204 C GLN A 15 2.207 -0.675 4.917 1.00 0.00 C ATOM 205 O GLN A 15 1.193 -1.289 5.183 1.00 0.00 O ATOM 206 CB GLN A 15 2.562 1.493 6.106 1.00 0.00 C ATOM 207 CG GLN A 15 3.312 2.179 7.250 1.00 0.00 C ATOM 208 CD GLN A 15 2.653 3.524 7.564 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.888 4.549 6.792 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 1.915 3.641 8.522 1.00 0.00 N flip ATOM 0 H GLN A 15 4.876 0.885 5.390 1.00 0.00 H new ATOM 0 HA GLN A 15 2.859 -0.457 6.960 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.754 2.014 5.168 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.487 1.539 6.282 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.304 1.544 8.136 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.356 2.330 6.975 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.732 2.839 9.125 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.479 4.541 8.723 1.00 0.00 H new ATOM 219 N LEU A 16 2.654 -0.599 3.696 1.00 0.00 N ATOM 220 CA LEU A 16 1.925 -1.268 2.589 1.00 0.00 C ATOM 221 C LEU A 16 1.831 -2.764 2.856 1.00 0.00 C ATOM 222 O LEU A 16 0.817 -3.387 2.614 1.00 0.00 O ATOM 223 CB LEU A 16 2.695 -1.065 1.293 1.00 0.00 C ATOM 224 CG LEU A 16 2.338 0.283 0.690 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.125 0.453 -0.601 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.840 0.332 0.389 1.00 0.00 C ATOM 0 H LEU A 16 3.498 -0.099 3.417 1.00 0.00 H new ATOM 0 HA LEU A 16 0.925 -0.842 2.515 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.767 -1.116 1.484 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.458 -1.863 0.589 1.00 0.00 H new ATOM 0 HG LEU A 16 2.583 1.083 1.388 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.883 1.416 -1.051 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.192 0.412 -0.384 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.864 -0.347 -1.294 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.587 1.300 -0.043 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.585 -0.458 -0.317 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.279 0.189 1.312 1.00 0.00 H new ATOM 238 N GLU A 17 2.892 -3.355 3.332 1.00 0.00 N ATOM 239 CA GLU A 17 2.861 -4.817 3.582 1.00 0.00 C ATOM 240 C GLU A 17 1.674 -5.158 4.485 1.00 0.00 C ATOM 241 O GLU A 17 1.141 -6.249 4.440 1.00 0.00 O ATOM 242 CB GLU A 17 4.170 -5.260 4.247 1.00 0.00 C ATOM 243 CG GLU A 17 4.161 -4.867 5.727 1.00 0.00 C ATOM 244 CD GLU A 17 5.583 -4.515 6.170 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.511 -4.904 5.480 1.00 0.00 O ATOM 246 OE2 GLU A 17 5.719 -3.862 7.191 1.00 0.00 O ATOM 0 H GLU A 17 3.772 -2.890 3.556 1.00 0.00 H new ATOM 0 HA GLU A 17 2.752 -5.342 2.633 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.291 -6.339 4.149 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.019 -4.797 3.744 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.498 -4.016 5.884 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.774 -5.688 6.330 1.00 0.00 H new ATOM 253 N ASN A 18 1.253 -4.232 5.302 1.00 0.00 N ATOM 254 CA ASN A 18 0.098 -4.503 6.202 1.00 0.00 C ATOM 255 C ASN A 18 -1.137 -4.823 5.358 1.00 0.00 C ATOM 256 O ASN A 18 -2.123 -5.335 5.849 1.00 0.00 O ATOM 257 CB ASN A 18 -0.178 -3.270 7.063 1.00 0.00 C ATOM 258 CG ASN A 18 -0.796 -3.704 8.395 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.998 -3.836 8.506 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.017 -3.935 9.417 1.00 0.00 N ATOM 0 H ASN A 18 1.659 -3.300 5.385 1.00 0.00 H new ATOM 0 HA ASN A 18 0.329 -5.351 6.847 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.748 -2.723 7.241 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.853 -2.592 6.540 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.418 -4.226 10.308 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.993 -3.824 9.324 1.00 0.00 H new ATOM 267 N TYR A 19 -1.090 -4.522 4.088 1.00 0.00 N ATOM 268 CA TYR A 19 -2.260 -4.808 3.212 1.00 0.00 C ATOM 269 C TYR A 19 -2.138 -6.222 2.638 1.00 0.00 C ATOM 270 O TYR A 19 -2.991 -6.680 1.903 1.00 0.00 O ATOM 271 CB TYR A 19 -2.295 -3.794 2.066 1.00 0.00 C ATOM 272 CG TYR A 19 -2.578 -2.418 2.620 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.753 -2.185 3.348 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.666 -1.374 2.410 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.016 -0.909 3.864 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.929 -0.098 2.926 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.104 0.134 3.654 1.00 0.00 C ATOM 278 OH TYR A 19 -3.363 1.390 4.164 1.00 0.00 O ATOM 0 H TYR A 19 -0.292 -4.091 3.621 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.178 -4.733 3.795 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.343 -3.795 1.536 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.063 -4.072 1.344 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.456 -2.989 3.511 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.760 -1.553 1.850 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.922 -0.729 4.424 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.227 0.706 2.763 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.266 1.409 4.544 1.00 0.00 H new ATOM 288 N CYS A 20 -1.083 -6.920 2.969 1.00 0.00 N ATOM 289 CA CYS A 20 -0.908 -8.302 2.443 1.00 0.00 C ATOM 290 C CYS A 20 -2.103 -9.163 2.851 1.00 0.00 C ATOM 291 O CYS A 20 -2.955 -8.741 3.605 1.00 0.00 O ATOM 292 CB CYS A 20 0.375 -8.906 3.017 1.00 0.00 C ATOM 293 SG CYS A 20 1.222 -9.855 1.733 1.00 0.00 S ATOM 0 H CYS A 20 -0.336 -6.591 3.581 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.842 -8.269 1.356 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.027 -8.116 3.389 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.139 -9.550 3.864 1.00 0.00 H new ATOM 298 N ASN A 21 -2.173 -10.370 2.356 1.00 0.00 N ATOM 299 CA ASN A 21 -3.313 -11.260 2.712 1.00 0.00 C ATOM 300 C ASN A 21 -2.963 -12.065 3.966 1.00 0.00 C ATOM 301 O ASN A 21 -3.794 -12.130 4.857 1.00 0.00 O ATOM 302 CB ASN A 21 -3.591 -12.217 1.552 1.00 0.00 C ATOM 303 CG ASN A 21 -5.003 -12.793 1.692 1.00 0.00 C ATOM 304 OD1 ASN A 21 -5.407 -13.182 2.769 1.00 0.00 O ATOM 305 ND2 ASN A 21 -5.771 -12.867 0.640 1.00 0.00 N ATOM 306 OXT ASN A 21 -1.869 -12.605 4.012 1.00 0.00 O ATOM 0 H ASN A 21 -1.488 -10.777 1.719 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.199 -10.656 2.906 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.494 -11.692 0.602 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.857 -13.023 1.547 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.712 -13.252 0.722 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.430 -12.540 -0.264 1.00 0.00 H new ATOM 383 N HIS B 5 3.983 8.847 -5.036 1.00 0.00 N ATOM 384 CA HIS B 5 2.501 8.780 -4.870 1.00 0.00 C ATOM 385 C HIS B 5 1.887 8.136 -6.115 1.00 0.00 C ATOM 386 O HIS B 5 1.964 8.675 -7.201 1.00 0.00 O ATOM 387 CB HIS B 5 1.927 10.193 -4.694 1.00 0.00 C ATOM 388 CG HIS B 5 3.013 11.145 -4.266 1.00 0.00 C ATOM 389 ND1 HIS B 5 3.557 12.058 -5.146 1.00 0.00 N ATOM 390 CD2 HIS B 5 3.649 11.306 -3.065 1.00 0.00 C ATOM 391 CE1 HIS B 5 4.492 12.736 -4.468 1.00 0.00 C ATOM 392 NE2 HIS B 5 4.585 12.311 -3.191 1.00 0.00 N ATOM 0 HA HIS B 5 2.264 8.187 -3.987 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.483 10.533 -5.630 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.130 10.180 -3.950 1.00 0.00 H new ATOM 0 HD1 HIS B 5 3.297 12.191 -6.123 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.451 10.740 -2.167 1.00 0.00 H new ATOM 0 HE1 HIS B 5 5.096 13.525 -4.891 1.00 0.00 H new ATOM 400 N LEU B 6 1.290 6.981 -5.975 1.00 0.00 N ATOM 401 CA LEU B 6 0.692 6.310 -7.165 1.00 0.00 C ATOM 402 C LEU B 6 -0.795 6.022 -6.932 1.00 0.00 C ATOM 403 O LEU B 6 -1.312 6.168 -5.842 1.00 0.00 O ATOM 404 CB LEU B 6 1.426 4.993 -7.417 1.00 0.00 C ATOM 405 CG LEU B 6 2.526 5.212 -8.457 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.326 6.467 -8.109 1.00 0.00 C ATOM 407 CD2 LEU B 6 3.461 4.004 -8.462 1.00 0.00 C ATOM 0 H LEU B 6 1.191 6.477 -5.094 1.00 0.00 H new ATOM 0 HA LEU B 6 0.790 6.969 -8.028 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.858 4.622 -6.488 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.725 4.235 -7.768 1.00 0.00 H new ATOM 0 HG LEU B 6 2.073 5.335 -9.441 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.108 6.618 -8.853 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.662 7.331 -8.100 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.780 6.348 -7.125 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.247 4.155 -9.202 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.909 3.887 -7.475 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.895 3.107 -8.712 1.00 0.00 H new ATOM 419 N CYS B 7 -1.476 5.602 -7.961 1.00 0.00 N ATOM 420 CA CYS B 7 -2.928 5.280 -7.845 1.00 0.00 C ATOM 421 C CYS B 7 -3.276 4.147 -8.811 1.00 0.00 C ATOM 422 O CYS B 7 -2.411 3.528 -9.395 1.00 0.00 O ATOM 423 CB CYS B 7 -3.766 6.516 -8.184 1.00 0.00 C ATOM 424 SG CYS B 7 -4.432 7.238 -6.666 1.00 0.00 S ATOM 0 H CYS B 7 -1.083 5.466 -8.892 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.146 4.970 -6.823 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.154 7.249 -8.708 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.580 6.242 -8.855 1.00 0.00 H new ATOM 429 N GLY B 8 -4.540 3.870 -8.977 1.00 0.00 N ATOM 430 CA GLY B 8 -4.945 2.775 -9.903 1.00 0.00 C ATOM 431 C GLY B 8 -4.060 1.550 -9.667 1.00 0.00 C ATOM 432 O GLY B 8 -3.476 1.385 -8.614 1.00 0.00 O ATOM 0 H GLY B 8 -5.309 4.354 -8.512 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.992 2.517 -9.741 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.855 3.108 -10.937 1.00 0.00 H new ATOM 436 N SER B 9 -3.958 0.687 -10.642 1.00 0.00 N ATOM 437 CA SER B 9 -3.114 -0.528 -10.472 1.00 0.00 C ATOM 438 C SER B 9 -1.682 -0.112 -10.122 1.00 0.00 C ATOM 439 O SER B 9 -0.924 -0.870 -9.549 1.00 0.00 O ATOM 440 CB SER B 9 -3.109 -1.332 -11.771 1.00 0.00 C ATOM 441 OG SER B 9 -2.762 -0.476 -12.852 1.00 0.00 O ATOM 0 H SER B 9 -4.422 0.772 -11.546 1.00 0.00 H new ATOM 0 HA SER B 9 -3.520 -1.141 -9.668 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.397 -2.154 -11.700 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.091 -1.774 -11.943 1.00 0.00 H new ATOM 0 HG SER B 9 -2.756 -0.989 -13.687 1.00 0.00 H new ATOM 447 N HIS B 10 -1.303 1.088 -10.466 1.00 0.00 N ATOM 448 CA HIS B 10 0.080 1.552 -10.159 1.00 0.00 C ATOM 449 C HIS B 10 0.309 1.531 -8.648 1.00 0.00 C ATOM 450 O HIS B 10 1.233 0.910 -8.161 1.00 0.00 O ATOM 451 CB HIS B 10 0.279 2.982 -10.673 1.00 0.00 C ATOM 452 CG HIS B 10 -0.472 3.170 -11.964 1.00 0.00 C ATOM 453 ND1 HIS B 10 -1.747 3.605 -12.206 1.00 0.00 N flip ATOM 454 CD2 HIS B 10 0.111 2.901 -13.184 1.00 0.00 C flip ATOM 455 CE1 HIS B 10 -1.961 3.610 -13.567 1.00 0.00 C flip ATOM 456 NE2 HIS B 10 -0.809 3.176 -14.119 1.00 0.00 N flip ATOM 0 H HIS B 10 -1.892 1.768 -10.947 1.00 0.00 H new ATOM 0 HA HIS B 10 0.790 0.886 -10.649 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -0.073 3.697 -9.930 1.00 0.00 H new ATOM 0 HB3 HIS B 10 1.340 3.178 -10.827 1.00 0.00 H new ATOM 0 HD1 HIS B 10 -2.426 3.880 -11.496 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.114 2.539 -13.353 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -2.863 3.901 -14.084 1.00 0.00 H new ATOM 464 N LEU B 11 -0.515 2.211 -7.900 1.00 0.00 N ATOM 465 CA LEU B 11 -0.324 2.229 -6.426 1.00 0.00 C ATOM 466 C LEU B 11 -0.313 0.794 -5.890 1.00 0.00 C ATOM 467 O LEU B 11 0.407 0.476 -4.966 1.00 0.00 O ATOM 468 CB LEU B 11 -1.440 3.042 -5.771 1.00 0.00 C ATOM 469 CG LEU B 11 -2.656 2.161 -5.514 1.00 0.00 C ATOM 470 CD1 LEU B 11 -2.556 1.552 -4.120 1.00 0.00 C ATOM 471 CD2 LEU B 11 -3.903 3.017 -5.600 1.00 0.00 C ATOM 0 H LEU B 11 -1.308 2.752 -8.245 1.00 0.00 H new ATOM 0 HA LEU B 11 0.631 2.697 -6.187 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.086 3.468 -4.832 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.717 3.877 -6.415 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.700 1.362 -6.254 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.426 0.921 -3.935 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.650 0.950 -4.050 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.521 2.348 -3.377 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.782 2.399 -5.418 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.854 3.808 -4.851 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.971 3.461 -6.593 1.00 0.00 H new ATOM 483 N VAL B 12 -1.090 -0.084 -6.472 1.00 0.00 N ATOM 484 CA VAL B 12 -1.083 -1.494 -5.985 1.00 0.00 C ATOM 485 C VAL B 12 0.093 -2.225 -6.609 1.00 0.00 C ATOM 486 O VAL B 12 0.705 -3.061 -5.984 1.00 0.00 O ATOM 487 CB VAL B 12 -2.385 -2.232 -6.325 1.00 0.00 C ATOM 488 CG1 VAL B 12 -3.261 -2.292 -5.083 1.00 0.00 C ATOM 489 CG2 VAL B 12 -3.148 -1.503 -7.423 1.00 0.00 C ATOM 0 H VAL B 12 -1.719 0.111 -7.251 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.994 -1.475 -4.899 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.136 -3.235 -6.671 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.188 -2.815 -5.317 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.734 -2.824 -4.291 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.490 -1.280 -4.750 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.067 -2.044 -7.648 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.393 -0.495 -7.088 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.531 -1.448 -8.320 1.00 0.00 H new ATOM 499 N GLU B 13 0.445 -1.901 -7.824 1.00 0.00 N ATOM 500 CA GLU B 13 1.618 -2.580 -8.442 1.00 0.00 C ATOM 501 C GLU B 13 2.743 -2.530 -7.418 1.00 0.00 C ATOM 502 O GLU B 13 3.587 -3.402 -7.347 1.00 0.00 O ATOM 503 CB GLU B 13 2.038 -1.851 -9.717 1.00 0.00 C ATOM 504 CG GLU B 13 1.099 -2.239 -10.862 1.00 0.00 C ATOM 505 CD GLU B 13 1.796 -3.249 -11.775 1.00 0.00 C ATOM 506 OE1 GLU B 13 3.014 -3.222 -11.836 1.00 0.00 O ATOM 507 OE2 GLU B 13 1.100 -4.033 -12.397 1.00 0.00 O ATOM 0 H GLU B 13 -0.021 -1.206 -8.407 1.00 0.00 H new ATOM 0 HA GLU B 13 1.377 -3.608 -8.711 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.009 -0.773 -9.558 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.066 -2.108 -9.973 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.180 -2.668 -10.463 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.817 -1.353 -11.431 1.00 0.00 H new ATOM 514 N ALA B 14 2.716 -1.523 -6.587 1.00 0.00 N ATOM 515 CA ALA B 14 3.730 -1.409 -5.513 1.00 0.00 C ATOM 516 C ALA B 14 3.351 -2.419 -4.437 1.00 0.00 C ATOM 517 O ALA B 14 4.165 -3.199 -3.986 1.00 0.00 O ATOM 518 CB ALA B 14 3.711 0.010 -4.938 1.00 0.00 C ATOM 0 H ALA B 14 2.027 -0.771 -6.611 1.00 0.00 H new ATOM 0 HA ALA B 14 4.733 -1.607 -5.891 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.457 0.092 -4.148 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.938 0.726 -5.728 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.724 0.223 -4.528 1.00 0.00 H new ATOM 524 N LEU B 15 2.099 -2.442 -4.055 1.00 0.00 N ATOM 525 CA LEU B 15 1.655 -3.441 -3.044 1.00 0.00 C ATOM 526 C LEU B 15 1.885 -4.826 -3.638 1.00 0.00 C ATOM 527 O LEU B 15 2.491 -5.692 -3.040 1.00 0.00 O ATOM 528 CB LEU B 15 0.165 -3.257 -2.760 1.00 0.00 C ATOM 529 CG LEU B 15 -0.010 -2.303 -1.584 1.00 0.00 C ATOM 530 CD1 LEU B 15 -1.492 -1.974 -1.416 1.00 0.00 C ATOM 531 CD2 LEU B 15 0.510 -2.969 -0.308 1.00 0.00 C ATOM 0 H LEU B 15 1.371 -1.815 -4.399 1.00 0.00 H new ATOM 0 HA LEU B 15 2.209 -3.317 -2.114 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.339 -2.862 -3.642 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.295 -4.219 -2.534 1.00 0.00 H new ATOM 0 HG LEU B 15 0.549 -1.386 -1.771 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.620 -1.292 -0.576 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.866 -1.504 -2.326 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.049 -2.892 -1.227 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.386 -2.288 0.534 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.051 -3.884 -0.121 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.566 -3.209 -0.428 1.00 0.00 H new ATOM 543 N TYR B 16 1.411 -5.019 -4.836 1.00 0.00 N ATOM 544 CA TYR B 16 1.589 -6.317 -5.532 1.00 0.00 C ATOM 545 C TYR B 16 3.022 -6.808 -5.321 1.00 0.00 C ATOM 546 O TYR B 16 3.282 -7.993 -5.253 1.00 0.00 O ATOM 547 CB TYR B 16 1.330 -6.098 -7.025 1.00 0.00 C ATOM 548 CG TYR B 16 0.398 -7.161 -7.544 1.00 0.00 C ATOM 549 CD1 TYR B 16 0.629 -8.506 -7.232 1.00 0.00 C ATOM 550 CD2 TYR B 16 -0.699 -6.801 -8.338 1.00 0.00 C ATOM 551 CE1 TYR B 16 -0.240 -9.495 -7.713 1.00 0.00 C ATOM 552 CE2 TYR B 16 -1.568 -7.790 -8.819 1.00 0.00 C ATOM 553 CZ TYR B 16 -1.339 -9.137 -8.506 1.00 0.00 C ATOM 554 OH TYR B 16 -2.195 -10.109 -8.980 1.00 0.00 O ATOM 0 H TYR B 16 0.899 -4.317 -5.370 1.00 0.00 H new ATOM 0 HA TYR B 16 0.897 -7.062 -5.139 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.896 -5.111 -7.187 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.271 -6.127 -7.574 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.476 -8.781 -6.621 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.875 -5.763 -8.579 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.063 -10.533 -7.473 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.414 -7.514 -9.431 1.00 0.00 H new ATOM 0 HH TYR B 16 -2.904 -9.690 -9.512 1.00 0.00 H new ATOM 564 N LEU B 17 3.956 -5.902 -5.216 1.00 0.00 N ATOM 565 CA LEU B 17 5.373 -6.307 -5.007 1.00 0.00 C ATOM 566 C LEU B 17 5.618 -6.547 -3.516 1.00 0.00 C ATOM 567 O LEU B 17 6.241 -7.515 -3.126 1.00 0.00 O ATOM 568 CB LEU B 17 6.298 -5.192 -5.500 1.00 0.00 C ATOM 569 CG LEU B 17 7.493 -5.805 -6.227 1.00 0.00 C ATOM 570 CD1 LEU B 17 7.364 -5.549 -7.730 1.00 0.00 C ATOM 571 CD2 LEU B 17 8.786 -5.167 -5.713 1.00 0.00 C ATOM 0 H LEU B 17 3.797 -4.896 -5.266 1.00 0.00 H new ATOM 0 HA LEU B 17 5.576 -7.223 -5.562 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.755 -4.524 -6.169 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.641 -4.590 -4.658 1.00 0.00 H new ATOM 0 HG LEU B 17 7.517 -6.879 -6.041 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.217 -5.987 -8.248 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.444 -6.002 -8.099 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.339 -4.475 -7.915 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.639 -5.605 -6.232 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.760 -4.093 -5.898 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.881 -5.348 -4.642 1.00 0.00 H new ATOM 583 N VAL B 18 5.129 -5.673 -2.678 1.00 0.00 N ATOM 584 CA VAL B 18 5.332 -5.850 -1.212 1.00 0.00 C ATOM 585 C VAL B 18 5.081 -7.315 -0.841 1.00 0.00 C ATOM 586 O VAL B 18 5.856 -7.931 -0.139 1.00 0.00 O ATOM 587 CB VAL B 18 4.365 -4.918 -0.453 1.00 0.00 C ATOM 588 CG1 VAL B 18 3.076 -5.655 -0.070 1.00 0.00 C ATOM 589 CG2 VAL B 18 5.050 -4.404 0.813 1.00 0.00 C ATOM 0 H VAL B 18 4.598 -4.844 -2.946 1.00 0.00 H new ATOM 0 HA VAL B 18 6.355 -5.592 -0.937 1.00 0.00 H new ATOM 0 HB VAL B 18 4.104 -4.085 -1.105 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.413 -4.974 0.464 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.580 -6.013 -0.972 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.318 -6.503 0.571 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.370 -3.745 1.353 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.319 -5.247 1.449 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.950 -3.853 0.541 1.00 0.00 H new ATOM 599 N CYS B 19 4.001 -7.872 -1.313 1.00 0.00 N ATOM 600 CA CYS B 19 3.693 -9.295 -0.997 1.00 0.00 C ATOM 601 C CYS B 19 4.420 -10.205 -1.989 1.00 0.00 C ATOM 602 O CYS B 19 5.334 -10.922 -1.633 1.00 0.00 O ATOM 603 CB CYS B 19 2.186 -9.524 -1.107 1.00 0.00 C ATOM 604 SG CYS B 19 1.341 -8.575 0.177 1.00 0.00 S ATOM 0 H CYS B 19 3.316 -7.402 -1.905 1.00 0.00 H new ATOM 0 HA CYS B 19 4.023 -9.524 0.016 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.832 -9.220 -2.092 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.959 -10.585 -1.000 1.00 0.00 H new ATOM 619 N GLU B 21 3.953 -13.028 -3.064 1.00 0.00 N ATOM 620 CA GLU B 21 3.354 -14.389 -2.975 1.00 0.00 C ATOM 621 C GLU B 21 2.340 -14.427 -1.831 1.00 0.00 C ATOM 622 O GLU B 21 2.666 -14.763 -0.710 1.00 0.00 O ATOM 623 CB GLU B 21 4.458 -15.416 -2.712 1.00 0.00 C ATOM 624 CG GLU B 21 3.874 -16.828 -2.794 1.00 0.00 C ATOM 625 CD GLU B 21 4.839 -17.820 -2.144 1.00 0.00 C ATOM 626 OE1 GLU B 21 5.596 -17.401 -1.283 1.00 0.00 O ATOM 627 OE2 GLU B 21 4.806 -18.980 -2.518 1.00 0.00 O ATOM 0 HA GLU B 21 2.852 -14.626 -3.913 1.00 0.00 H new ATOM 0 HB2 GLU B 21 5.259 -15.300 -3.442 1.00 0.00 H new ATOM 0 HB3 GLU B 21 4.897 -15.249 -1.728 1.00 0.00 H new ATOM 0 HG2 GLU B 21 2.908 -16.863 -2.291 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.702 -17.101 -3.835 1.00 0.00 H new ATOM 634 N ARG B 22 1.111 -14.081 -2.104 1.00 0.00 N ATOM 635 CA ARG B 22 0.076 -14.094 -1.031 1.00 0.00 C ATOM 636 C ARG B 22 -1.266 -13.654 -1.614 1.00 0.00 C ATOM 637 O ARG B 22 -2.257 -14.351 -1.515 1.00 0.00 O ATOM 638 CB ARG B 22 0.488 -13.133 0.085 1.00 0.00 C ATOM 639 CG ARG B 22 0.271 -13.805 1.444 1.00 0.00 C ATOM 640 CD ARG B 22 1.614 -13.954 2.161 1.00 0.00 C ATOM 641 NE ARG B 22 2.010 -15.390 2.179 1.00 0.00 N ATOM 642 CZ ARG B 22 3.247 -15.724 2.430 1.00 0.00 C ATOM 643 NH1 ARG B 22 4.203 -15.316 1.643 1.00 0.00 N ATOM 644 NH2 ARG B 22 3.524 -16.463 3.468 1.00 0.00 N ATOM 0 H ARG B 22 0.779 -13.790 -3.024 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.017 -15.102 -0.626 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.535 -12.852 -0.031 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.097 -12.215 0.024 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -0.413 -13.211 2.050 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -0.191 -14.783 1.308 1.00 0.00 H new ATOM 0 HD2 ARG B 22 2.376 -13.362 1.655 1.00 0.00 H new ATOM 0 HD3 ARG B 22 1.539 -13.574 3.180 1.00 0.00 H new ATOM 0 HE ARG B 22 1.314 -16.113 1.995 1.00 0.00 H new ATOM 0 HH11 ARG B 22 3.984 -14.737 0.833 1.00 0.00 H new ATOM 0 HH12 ARG B 22 5.170 -15.576 1.838 1.00 0.00 H new ATOM 0 HH21 ARG B 22 2.775 -16.780 4.083 1.00 0.00 H new ATOM 0 HH22 ARG B 22 4.490 -16.724 3.665 1.00 0.00 H new ATOM 668 N PHE B 24 -2.412 -9.789 -1.852 1.00 0.00 N ATOM 669 CA PHE B 24 -2.891 -8.639 -1.035 1.00 0.00 C ATOM 670 C PHE B 24 -4.272 -8.200 -1.530 1.00 0.00 C ATOM 671 O PHE B 24 -4.893 -8.859 -2.339 1.00 0.00 O ATOM 672 CB PHE B 24 -1.899 -7.476 -1.166 1.00 0.00 C ATOM 673 CG PHE B 24 -2.096 -6.789 -2.499 1.00 0.00 C ATOM 674 CD1 PHE B 24 -1.412 -7.246 -3.633 1.00 0.00 C ATOM 675 CD2 PHE B 24 -2.974 -5.703 -2.598 1.00 0.00 C ATOM 676 CE1 PHE B 24 -1.606 -6.612 -4.868 1.00 0.00 C ATOM 677 CE2 PHE B 24 -3.169 -5.071 -3.832 1.00 0.00 C ATOM 678 CZ PHE B 24 -2.485 -5.526 -4.968 1.00 0.00 C ATOM 0 HA PHE B 24 -2.963 -8.937 0.011 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.048 -6.765 -0.353 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.877 -7.845 -1.083 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.737 -8.085 -3.556 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.501 -5.353 -1.723 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -1.078 -6.961 -5.743 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.846 -4.233 -3.909 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.636 -5.039 -5.920 1.00 0.00 H new ATOM 688 N PHE B 25 -4.750 -7.083 -1.054 1.00 0.00 N ATOM 689 CA PHE B 25 -6.081 -6.588 -1.497 1.00 0.00 C ATOM 690 C PHE B 25 -6.154 -5.076 -1.286 1.00 0.00 C ATOM 691 O PHE B 25 -6.133 -4.593 -0.172 1.00 0.00 O ATOM 692 CB PHE B 25 -7.177 -7.274 -0.680 1.00 0.00 C ATOM 693 CG PHE B 25 -6.927 -7.054 0.792 1.00 0.00 C ATOM 694 CD1 PHE B 25 -5.929 -7.785 1.452 1.00 0.00 C ATOM 695 CD2 PHE B 25 -7.695 -6.119 1.499 1.00 0.00 C ATOM 696 CE1 PHE B 25 -5.701 -7.580 2.819 1.00 0.00 C ATOM 697 CE2 PHE B 25 -7.466 -5.916 2.867 1.00 0.00 C ATOM 698 CZ PHE B 25 -6.469 -6.647 3.526 1.00 0.00 C ATOM 0 H PHE B 25 -4.273 -6.491 -0.375 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.223 -6.815 -2.554 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.153 -6.876 -0.956 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.194 -8.341 -0.900 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -5.337 -8.505 0.907 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.463 -5.555 0.990 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -4.932 -8.142 3.328 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.058 -5.196 3.413 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.293 -6.491 4.580 1.00 0.00 H new ATOM 708 N TYR B 26 -6.238 -4.325 -2.350 1.00 0.00 N ATOM 709 CA TYR B 26 -6.308 -2.845 -2.210 1.00 0.00 C ATOM 710 C TYR B 26 -7.737 -2.366 -2.466 1.00 0.00 C ATOM 711 O TYR B 26 -8.372 -2.757 -3.424 1.00 0.00 O ATOM 712 CB TYR B 26 -5.361 -2.194 -3.214 1.00 0.00 C ATOM 713 CG TYR B 26 -5.274 -0.716 -2.935 1.00 0.00 C ATOM 714 CD1 TYR B 26 -4.364 -0.239 -1.986 1.00 0.00 C ATOM 715 CD2 TYR B 26 -6.106 0.181 -3.622 1.00 0.00 C ATOM 716 CE1 TYR B 26 -4.282 1.133 -1.720 1.00 0.00 C ATOM 717 CE2 TYR B 26 -6.024 1.554 -3.356 1.00 0.00 C ATOM 718 CZ TYR B 26 -5.111 2.030 -2.404 1.00 0.00 C ATOM 719 OH TYR B 26 -5.027 3.381 -2.140 1.00 0.00 O ATOM 0 H TYR B 26 -6.261 -4.673 -3.309 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.014 -2.565 -1.198 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.372 -2.647 -3.144 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.718 -2.363 -4.230 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -3.724 -0.930 -1.458 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.809 -0.187 -4.355 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -3.579 1.500 -0.987 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.664 2.246 -3.884 1.00 0.00 H new ATOM 0 HH TYR B 26 -4.226 3.561 -1.605 1.00 0.00 H new