USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 250 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 5 GLN : amide:sc= 1.13 K(o=1.1,f=-0.015) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0165 USER MOD Single : A 9 SER OG : rot 180:sc= 0.00533 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.0918 K(o=0.092,f=-1.8) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 105 HIS : no HE2:sc= 0.776 K(o=0.78,f=-2.6!) USER MOD Single : B 109 SER OG : rot 180:sc= 0 USER MOD Single : B 110 HIS : no HD1:sc= -0.0794 X(o=-0.079,f=-0.082) USER MOD Single : B 116 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 15.089 22.322 8.198 1.00 0.00 N ATOM 11 CA ILE A 2 15.933 21.397 7.410 1.00 0.00 C ATOM 12 C ILE A 2 16.976 22.142 6.559 1.00 0.00 C ATOM 13 O ILE A 2 18.168 21.845 6.643 1.00 0.00 O ATOM 14 CB ILE A 2 15.050 20.435 6.568 1.00 0.00 C ATOM 15 CG1 ILE A 2 15.917 19.401 5.823 1.00 0.00 C ATOM 16 CG2 ILE A 2 14.085 21.146 5.600 1.00 0.00 C ATOM 17 CD1 ILE A 2 15.109 18.349 5.055 1.00 0.00 C ATOM 0 HA ILE A 2 16.506 20.788 8.109 1.00 0.00 H new ATOM 0 HB ILE A 2 14.414 19.918 7.286 1.00 0.00 H new ATOM 0 HG12 ILE A 2 16.569 19.925 5.124 1.00 0.00 H new ATOM 0 HG13 ILE A 2 16.561 18.896 6.543 1.00 0.00 H new ATOM 0 HG21 ILE A 2 13.507 20.403 5.051 1.00 0.00 H new ATOM 0 HG22 ILE A 2 13.409 21.787 6.166 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.656 21.752 4.897 1.00 0.00 H new ATOM 0 HD11 ILE A 2 15.790 17.658 4.558 1.00 0.00 H new ATOM 0 HD12 ILE A 2 14.476 17.797 5.750 1.00 0.00 H new ATOM 0 HD13 ILE A 2 14.485 18.842 4.310 1.00 0.00 H new ATOM 29 N VAL A 3 16.564 23.153 5.782 1.00 0.00 N ATOM 30 CA VAL A 3 17.464 23.914 4.893 1.00 0.00 C ATOM 31 C VAL A 3 18.494 24.705 5.706 1.00 0.00 C ATOM 32 O VAL A 3 19.675 24.717 5.375 1.00 0.00 O ATOM 33 CB VAL A 3 16.671 24.844 3.951 1.00 0.00 C ATOM 34 CG1 VAL A 3 17.587 25.544 2.939 1.00 0.00 C ATOM 35 CG2 VAL A 3 15.615 24.073 3.148 1.00 0.00 C ATOM 0 H VAL A 3 15.595 23.470 5.749 1.00 0.00 H new ATOM 0 HA VAL A 3 18.000 23.197 4.272 1.00 0.00 H new ATOM 0 HB VAL A 3 16.192 25.578 4.599 1.00 0.00 H new ATOM 0 HG11 VAL A 3 16.991 26.190 2.294 1.00 0.00 H new ATOM 0 HG12 VAL A 3 18.325 26.144 3.471 1.00 0.00 H new ATOM 0 HG13 VAL A 3 18.097 24.796 2.332 1.00 0.00 H new ATOM 0 HG21 VAL A 3 15.078 24.763 2.497 1.00 0.00 H new ATOM 0 HG22 VAL A 3 16.104 23.309 2.543 1.00 0.00 H new ATOM 0 HG23 VAL A 3 14.912 23.599 3.833 1.00 0.00 H new ATOM 45 N GLU A 4 18.083 25.275 6.837 1.00 0.00 N ATOM 46 CA GLU A 4 18.950 26.016 7.758 1.00 0.00 C ATOM 47 C GLU A 4 19.882 25.119 8.607 1.00 0.00 C ATOM 48 O GLU A 4 20.661 25.623 9.419 1.00 0.00 O ATOM 49 CB GLU A 4 18.093 26.989 8.585 1.00 0.00 C ATOM 50 CG GLU A 4 17.382 26.402 9.817 1.00 0.00 C ATOM 51 CD GLU A 4 16.459 25.199 9.554 1.00 0.00 C ATOM 52 OE1 GLU A 4 15.806 25.111 8.487 1.00 0.00 O ATOM 53 OE2 GLU A 4 16.370 24.325 10.447 1.00 0.00 O ATOM 0 H GLU A 4 17.113 25.235 7.149 1.00 0.00 H new ATOM 0 HA GLU A 4 19.655 26.600 7.167 1.00 0.00 H new ATOM 0 HB2 GLU A 4 18.731 27.808 8.917 1.00 0.00 H new ATOM 0 HB3 GLU A 4 17.337 27.420 7.929 1.00 0.00 H new ATOM 0 HG2 GLU A 4 18.140 26.102 10.540 1.00 0.00 H new ATOM 0 HG3 GLU A 4 16.793 27.192 10.282 1.00 0.00 H new ATOM 60 N GLN A 5 19.829 23.791 8.410 1.00 0.00 N ATOM 61 CA GLN A 5 20.778 22.827 8.975 1.00 0.00 C ATOM 62 C GLN A 5 21.875 22.439 7.969 1.00 0.00 C ATOM 63 O GLN A 5 23.041 22.350 8.357 1.00 0.00 O ATOM 64 CB GLN A 5 20.031 21.573 9.472 1.00 0.00 C ATOM 65 CG GLN A 5 18.875 21.865 10.442 1.00 0.00 C ATOM 66 CD GLN A 5 19.298 22.648 11.688 1.00 0.00 C ATOM 67 OE1 GLN A 5 20.325 22.403 12.306 1.00 0.00 O ATOM 68 NE2 GLN A 5 18.514 23.614 12.115 1.00 0.00 N ATOM 0 H GLN A 5 19.107 23.351 7.840 1.00 0.00 H new ATOM 0 HA GLN A 5 21.271 23.308 9.820 1.00 0.00 H new ATOM 0 HB2 GLN A 5 19.638 21.034 8.610 1.00 0.00 H new ATOM 0 HB3 GLN A 5 20.744 20.912 9.964 1.00 0.00 H new ATOM 0 HG2 GLN A 5 18.104 22.427 9.915 1.00 0.00 H new ATOM 0 HG3 GLN A 5 18.426 20.921 10.752 1.00 0.00 H new ATOM 0 HE21 GLN A 5 17.654 23.832 11.612 1.00 0.00 H new ATOM 0 HE22 GLN A 5 18.766 24.145 12.949 1.00 0.00 H new ATOM 77 N CYS A 6 21.523 22.240 6.687 1.00 0.00 N ATOM 78 CA CYS A 6 22.430 21.666 5.679 1.00 0.00 C ATOM 79 C CYS A 6 22.838 22.609 4.534 1.00 0.00 C ATOM 80 O CYS A 6 23.829 22.335 3.856 1.00 0.00 O ATOM 81 CB CYS A 6 21.818 20.371 5.131 1.00 0.00 C ATOM 82 SG CYS A 6 21.477 19.087 6.366 1.00 0.00 S ATOM 0 H CYS A 6 20.600 22.473 6.320 1.00 0.00 H new ATOM 0 HA CYS A 6 23.367 21.468 6.200 1.00 0.00 H new ATOM 0 HB2 CYS A 6 20.887 20.617 4.621 1.00 0.00 H new ATOM 0 HB3 CYS A 6 22.493 19.959 4.381 1.00 0.00 H new ATOM 87 N CYS A 7 22.132 23.719 4.303 1.00 0.00 N ATOM 88 CA CYS A 7 22.510 24.703 3.283 1.00 0.00 C ATOM 89 C CYS A 7 23.528 25.709 3.845 1.00 0.00 C ATOM 90 O CYS A 7 24.605 25.901 3.280 1.00 0.00 O ATOM 91 CB CYS A 7 21.248 25.382 2.737 1.00 0.00 C ATOM 92 SG CYS A 7 21.519 26.498 1.335 1.00 0.00 S ATOM 0 H CYS A 7 21.284 23.961 4.816 1.00 0.00 H new ATOM 0 HA CYS A 7 23.004 24.200 2.451 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.541 24.610 2.435 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.779 25.945 3.544 1.00 0.00 H new ATOM 97 N THR A 8 23.222 26.304 5.000 1.00 0.00 N ATOM 98 CA THR A 8 24.048 27.314 5.686 1.00 0.00 C ATOM 99 C THR A 8 25.142 26.719 6.593 1.00 0.00 C ATOM 100 O THR A 8 26.065 27.430 6.991 1.00 0.00 O ATOM 101 CB THR A 8 23.152 28.255 6.507 1.00 0.00 C ATOM 102 OG1 THR A 8 22.280 27.499 7.323 1.00 0.00 O ATOM 103 CG2 THR A 8 22.280 29.136 5.608 1.00 0.00 C ATOM 0 H THR A 8 22.362 26.092 5.506 1.00 0.00 H new ATOM 0 HA THR A 8 24.566 27.863 4.900 1.00 0.00 H new ATOM 0 HB THR A 8 23.814 28.882 7.104 1.00 0.00 H new ATOM 0 HG1 THR A 8 21.713 28.105 7.845 1.00 0.00 H new ATOM 0 HG21 THR A 8 21.661 29.787 6.226 1.00 0.00 H new ATOM 0 HG22 THR A 8 22.917 29.744 4.966 1.00 0.00 H new ATOM 0 HG23 THR A 8 21.640 28.505 4.991 1.00 0.00 H new ATOM 111 N SER A 9 25.079 25.416 6.887 1.00 0.00 N ATOM 112 CA SER A 9 26.068 24.658 7.671 1.00 0.00 C ATOM 113 C SER A 9 26.276 23.247 7.100 1.00 0.00 C ATOM 114 O SER A 9 25.555 22.821 6.198 1.00 0.00 O ATOM 115 CB SER A 9 25.639 24.616 9.143 1.00 0.00 C ATOM 116 OG SER A 9 26.724 24.192 9.956 1.00 0.00 O ATOM 0 H SER A 9 24.304 24.832 6.572 1.00 0.00 H new ATOM 0 HA SER A 9 27.030 25.166 7.606 1.00 0.00 H new ATOM 0 HB2 SER A 9 25.301 25.603 9.460 1.00 0.00 H new ATOM 0 HB3 SER A 9 24.796 23.936 9.265 1.00 0.00 H new ATOM 0 HG SER A 9 26.441 24.170 10.894 1.00 0.00 H new ATOM 122 N ILE A 10 27.293 22.530 7.581 1.00 0.00 N ATOM 123 CA ILE A 10 27.749 21.247 7.018 1.00 0.00 C ATOM 124 C ILE A 10 26.840 20.090 7.479 1.00 0.00 C ATOM 125 O ILE A 10 26.492 20.008 8.658 1.00 0.00 O ATOM 126 CB ILE A 10 29.234 20.988 7.384 1.00 0.00 C ATOM 127 CG1 ILE A 10 30.148 22.201 7.073 1.00 0.00 C ATOM 128 CG2 ILE A 10 29.753 19.763 6.616 1.00 0.00 C ATOM 129 CD1 ILE A 10 31.604 22.049 7.535 1.00 0.00 C ATOM 0 H ILE A 10 27.838 22.827 8.390 1.00 0.00 H new ATOM 0 HA ILE A 10 27.680 21.302 5.932 1.00 0.00 H new ATOM 0 HB ILE A 10 29.268 20.814 8.459 1.00 0.00 H new ATOM 0 HG12 ILE A 10 30.140 22.377 5.997 1.00 0.00 H new ATOM 0 HG13 ILE A 10 29.723 23.087 7.544 1.00 0.00 H new ATOM 0 HG21 ILE A 10 30.796 19.585 6.877 1.00 0.00 H new ATOM 0 HG22 ILE A 10 29.159 18.889 6.881 1.00 0.00 H new ATOM 0 HG23 ILE A 10 29.673 19.945 5.544 1.00 0.00 H new ATOM 0 HD11 ILE A 10 32.164 22.947 7.274 1.00 0.00 H new ATOM 0 HD12 ILE A 10 31.630 21.907 8.615 1.00 0.00 H new ATOM 0 HD13 ILE A 10 32.053 21.185 7.045 1.00 0.00 H new ATOM 141 N CYS A 11 26.506 19.165 6.571 1.00 0.00 N ATOM 142 CA CYS A 11 25.771 17.925 6.856 1.00 0.00 C ATOM 143 C CYS A 11 26.452 16.672 6.273 1.00 0.00 C ATOM 144 O CYS A 11 27.279 16.743 5.358 1.00 0.00 O ATOM 145 CB CYS A 11 24.328 18.042 6.345 1.00 0.00 C ATOM 146 SG CYS A 11 23.212 18.961 7.431 1.00 0.00 S ATOM 0 H CYS A 11 26.748 19.262 5.585 1.00 0.00 H new ATOM 0 HA CYS A 11 25.768 17.797 7.938 1.00 0.00 H new ATOM 0 HB2 CYS A 11 24.341 18.525 5.368 1.00 0.00 H new ATOM 0 HB3 CYS A 11 23.927 17.039 6.199 1.00 0.00 H new ATOM 151 N SER A 12 26.039 15.508 6.782 1.00 0.00 N ATOM 152 CA SER A 12 26.412 14.166 6.319 1.00 0.00 C ATOM 153 C SER A 12 25.169 13.284 6.180 1.00 0.00 C ATOM 154 O SER A 12 24.189 13.498 6.887 1.00 0.00 O ATOM 155 CB SER A 12 27.401 13.532 7.303 1.00 0.00 C ATOM 156 OG SER A 12 28.617 14.255 7.300 1.00 0.00 O ATOM 0 H SER A 12 25.398 15.474 7.575 1.00 0.00 H new ATOM 0 HA SER A 12 26.887 14.251 5.342 1.00 0.00 H new ATOM 0 HB2 SER A 12 26.975 13.525 8.306 1.00 0.00 H new ATOM 0 HB3 SER A 12 27.585 12.493 7.028 1.00 0.00 H new ATOM 0 HG SER A 12 29.243 13.845 7.933 1.00 0.00 H new ATOM 162 N LEU A 13 25.203 12.264 5.311 1.00 0.00 N ATOM 163 CA LEU A 13 24.046 11.393 5.011 1.00 0.00 C ATOM 164 C LEU A 13 23.397 10.783 6.271 1.00 0.00 C ATOM 165 O LEU A 13 22.175 10.658 6.342 1.00 0.00 O ATOM 166 CB LEU A 13 24.478 10.288 4.027 1.00 0.00 C ATOM 167 CG LEU A 13 24.922 10.759 2.628 1.00 0.00 C ATOM 168 CD1 LEU A 13 25.197 9.539 1.750 1.00 0.00 C ATOM 169 CD2 LEU A 13 23.875 11.624 1.922 1.00 0.00 C ATOM 0 H LEU A 13 26.042 12.013 4.788 1.00 0.00 H new ATOM 0 HA LEU A 13 23.278 12.019 4.555 1.00 0.00 H new ATOM 0 HB2 LEU A 13 25.299 9.730 4.477 1.00 0.00 H new ATOM 0 HB3 LEU A 13 23.648 9.592 3.907 1.00 0.00 H new ATOM 0 HG LEU A 13 25.815 11.367 2.773 1.00 0.00 H new ATOM 0 HD11 LEU A 13 25.511 9.867 0.759 1.00 0.00 H new ATOM 0 HD12 LEU A 13 25.986 8.937 2.200 1.00 0.00 H new ATOM 0 HD13 LEU A 13 24.290 8.941 1.663 1.00 0.00 H new ATOM 0 HD21 LEU A 13 24.250 11.922 0.943 1.00 0.00 H new ATOM 0 HD22 LEU A 13 22.954 11.054 1.800 1.00 0.00 H new ATOM 0 HD23 LEU A 13 23.674 12.513 2.520 1.00 0.00 H new ATOM 181 N TYR A 14 24.202 10.502 7.297 1.00 0.00 N ATOM 182 CA TYR A 14 23.766 9.986 8.604 1.00 0.00 C ATOM 183 C TYR A 14 22.798 10.926 9.356 1.00 0.00 C ATOM 184 O TYR A 14 22.001 10.473 10.183 1.00 0.00 O ATOM 185 CB TYR A 14 25.011 9.718 9.470 1.00 0.00 C ATOM 186 CG TYR A 14 26.175 9.066 8.734 1.00 0.00 C ATOM 187 CD1 TYR A 14 26.031 7.773 8.189 1.00 0.00 C ATOM 188 CD2 TYR A 14 27.379 9.775 8.549 1.00 0.00 C ATOM 189 CE1 TYR A 14 27.088 7.188 7.464 1.00 0.00 C ATOM 190 CE2 TYR A 14 28.434 9.194 7.820 1.00 0.00 C ATOM 191 CZ TYR A 14 28.293 7.901 7.278 1.00 0.00 C ATOM 192 OH TYR A 14 29.323 7.351 6.579 1.00 0.00 O ATOM 0 H TYR A 14 25.212 10.631 7.243 1.00 0.00 H new ATOM 0 HA TYR A 14 23.208 9.069 8.416 1.00 0.00 H new ATOM 0 HB2 TYR A 14 25.351 10.663 9.894 1.00 0.00 H new ATOM 0 HB3 TYR A 14 24.724 9.079 10.305 1.00 0.00 H new ATOM 0 HD1 TYR A 14 25.108 7.230 8.328 1.00 0.00 H new ATOM 0 HD2 TYR A 14 27.492 10.764 8.967 1.00 0.00 H new ATOM 0 HE1 TYR A 14 26.977 6.196 7.051 1.00 0.00 H new ATOM 0 HE2 TYR A 14 29.354 9.741 7.676 1.00 0.00 H new ATOM 0 HH TYR A 14 30.072 7.982 6.550 1.00 0.00 H new ATOM 202 N GLN A 15 22.850 12.233 9.064 1.00 0.00 N ATOM 203 CA GLN A 15 21.954 13.269 9.596 1.00 0.00 C ATOM 204 C GLN A 15 20.685 13.420 8.741 1.00 0.00 C ATOM 205 O GLN A 15 19.613 13.696 9.280 1.00 0.00 O ATOM 206 CB GLN A 15 22.701 14.613 9.659 1.00 0.00 C ATOM 207 CG GLN A 15 23.919 14.594 10.594 1.00 0.00 C ATOM 208 CD GLN A 15 24.706 15.894 10.478 1.00 0.00 C ATOM 209 OE1 GLN A 15 25.653 15.998 9.716 1.00 0.00 O ATOM 210 NE2 GLN A 15 24.338 16.935 11.196 1.00 0.00 N ATOM 0 H GLN A 15 23.547 12.613 8.424 1.00 0.00 H new ATOM 0 HA GLN A 15 21.646 12.965 10.596 1.00 0.00 H new ATOM 0 HB2 GLN A 15 23.028 14.885 8.655 1.00 0.00 H new ATOM 0 HB3 GLN A 15 22.010 15.388 9.991 1.00 0.00 H new ATOM 0 HG2 GLN A 15 23.591 14.452 11.624 1.00 0.00 H new ATOM 0 HG3 GLN A 15 24.562 13.750 10.345 1.00 0.00 H new ATOM 0 HE21 GLN A 15 23.548 16.859 11.836 1.00 0.00 H new ATOM 0 HE22 GLN A 15 24.843 17.817 11.112 1.00 0.00 H new ATOM 219 N LEU A 16 20.777 13.214 7.421 1.00 0.00 N ATOM 220 CA LEU A 16 19.646 13.373 6.500 1.00 0.00 C ATOM 221 C LEU A 16 18.559 12.303 6.697 1.00 0.00 C ATOM 222 O LEU A 16 17.383 12.576 6.460 1.00 0.00 O ATOM 223 CB LEU A 16 20.132 13.394 5.041 1.00 0.00 C ATOM 224 CG LEU A 16 20.747 14.709 4.514 1.00 0.00 C ATOM 225 CD1 LEU A 16 19.976 15.975 4.889 1.00 0.00 C ATOM 226 CD2 LEU A 16 22.177 14.945 4.976 1.00 0.00 C ATOM 0 H LEU A 16 21.642 12.931 6.961 1.00 0.00 H new ATOM 0 HA LEU A 16 19.185 14.332 6.734 1.00 0.00 H new ATOM 0 HB2 LEU A 16 20.874 12.604 4.922 1.00 0.00 H new ATOM 0 HB3 LEU A 16 19.288 13.137 4.401 1.00 0.00 H new ATOM 0 HG LEU A 16 20.702 14.550 3.437 1.00 0.00 H new ATOM 0 HD11 LEU A 16 20.484 16.846 4.475 1.00 0.00 H new ATOM 0 HD12 LEU A 16 18.965 15.918 4.485 1.00 0.00 H new ATOM 0 HD13 LEU A 16 19.929 16.064 5.974 1.00 0.00 H new ATOM 0 HD21 LEU A 16 22.541 15.887 4.566 1.00 0.00 H new ATOM 0 HD22 LEU A 16 22.205 14.988 6.065 1.00 0.00 H new ATOM 0 HD23 LEU A 16 22.811 14.129 4.629 1.00 0.00 H new ATOM 238 N GLU A 17 18.922 11.129 7.220 1.00 0.00 N ATOM 239 CA GLU A 17 17.988 10.076 7.661 1.00 0.00 C ATOM 240 C GLU A 17 16.906 10.563 8.652 1.00 0.00 C ATOM 241 O GLU A 17 15.835 9.957 8.736 1.00 0.00 O ATOM 242 CB GLU A 17 18.771 8.924 8.313 1.00 0.00 C ATOM 243 CG GLU A 17 19.606 8.122 7.308 1.00 0.00 C ATOM 244 CD GLU A 17 20.284 6.914 7.990 1.00 0.00 C ATOM 245 OE1 GLU A 17 19.650 5.834 8.091 1.00 0.00 O ATOM 246 OE2 GLU A 17 21.456 7.027 8.424 1.00 0.00 O ATOM 0 H GLU A 17 19.900 10.872 7.354 1.00 0.00 H new ATOM 0 HA GLU A 17 17.468 9.747 6.761 1.00 0.00 H new ATOM 0 HB2 GLU A 17 19.429 9.329 9.082 1.00 0.00 H new ATOM 0 HB3 GLU A 17 18.071 8.254 8.812 1.00 0.00 H new ATOM 0 HG2 GLU A 17 18.968 7.774 6.495 1.00 0.00 H new ATOM 0 HG3 GLU A 17 20.365 8.766 6.864 1.00 0.00 H new ATOM 253 N ASN A 18 17.142 11.670 9.364 1.00 0.00 N ATOM 254 CA ASN A 18 16.172 12.301 10.263 1.00 0.00 C ATOM 255 C ASN A 18 14.896 12.762 9.522 1.00 0.00 C ATOM 256 O ASN A 18 13.778 12.541 9.994 1.00 0.00 O ATOM 257 CB ASN A 18 16.889 13.491 10.932 1.00 0.00 C ATOM 258 CG ASN A 18 16.086 14.196 12.015 1.00 0.00 C ATOM 259 OD1 ASN A 18 15.118 13.690 12.566 1.00 0.00 O ATOM 260 ND2 ASN A 18 16.487 15.394 12.378 1.00 0.00 N ATOM 0 H ASN A 18 18.034 12.163 9.330 1.00 0.00 H new ATOM 0 HA ASN A 18 15.832 11.580 11.006 1.00 0.00 H new ATOM 0 HB2 ASN A 18 17.824 13.136 11.366 1.00 0.00 H new ATOM 0 HB3 ASN A 18 17.151 14.218 10.163 1.00 0.00 H new ATOM 0 HD21 ASN A 18 15.992 15.896 13.115 1.00 0.00 H new ATOM 0 HD22 ASN A 18 17.293 15.822 11.923 1.00 0.00 H new ATOM 267 N TYR A 19 15.052 13.353 8.333 1.00 0.00 N ATOM 268 CA TYR A 19 13.971 14.033 7.602 1.00 0.00 C ATOM 269 C TYR A 19 13.085 13.083 6.772 1.00 0.00 C ATOM 270 O TYR A 19 11.993 13.462 6.345 1.00 0.00 O ATOM 271 CB TYR A 19 14.580 15.165 6.760 1.00 0.00 C ATOM 272 CG TYR A 19 15.527 16.056 7.549 1.00 0.00 C ATOM 273 CD1 TYR A 19 15.023 16.880 8.577 1.00 0.00 C ATOM 274 CD2 TYR A 19 16.912 16.006 7.306 1.00 0.00 C ATOM 275 CE1 TYR A 19 15.902 17.638 9.371 1.00 0.00 C ATOM 276 CE2 TYR A 19 17.797 16.752 8.111 1.00 0.00 C ATOM 277 CZ TYR A 19 17.295 17.566 9.149 1.00 0.00 C ATOM 278 OH TYR A 19 18.153 18.267 9.938 1.00 0.00 O ATOM 0 H TYR A 19 15.946 13.374 7.842 1.00 0.00 H new ATOM 0 HA TYR A 19 13.282 14.456 8.333 1.00 0.00 H new ATOM 0 HB2 TYR A 19 15.117 14.733 5.916 1.00 0.00 H new ATOM 0 HB3 TYR A 19 13.776 15.775 6.348 1.00 0.00 H new ATOM 0 HD1 TYR A 19 13.959 16.929 8.755 1.00 0.00 H new ATOM 0 HD2 TYR A 19 17.297 15.396 6.502 1.00 0.00 H new ATOM 0 HE1 TYR A 19 15.512 18.275 10.151 1.00 0.00 H new ATOM 0 HE2 TYR A 19 18.861 16.700 7.933 1.00 0.00 H new ATOM 0 HH TYR A 19 19.074 18.102 9.647 1.00 0.00 H new ATOM 288 N CYS A 20 13.506 11.823 6.619 1.00 0.00 N ATOM 289 CA CYS A 20 12.780 10.747 5.929 1.00 0.00 C ATOM 290 C CYS A 20 11.565 10.178 6.701 1.00 0.00 C ATOM 291 O CYS A 20 11.042 9.125 6.337 1.00 0.00 O ATOM 292 CB CYS A 20 13.789 9.639 5.616 1.00 0.00 C ATOM 293 SG CYS A 20 15.230 10.160 4.657 1.00 0.00 S ATOM 0 H CYS A 20 14.403 11.509 6.989 1.00 0.00 H new ATOM 0 HA CYS A 20 12.344 11.172 5.025 1.00 0.00 H new ATOM 0 HB2 CYS A 20 14.134 9.208 6.556 1.00 0.00 H new ATOM 0 HB3 CYS A 20 13.277 8.846 5.071 1.00 0.00 H new ATOM 390 N HIS B 105 27.923 20.758 2.130 1.00 0.00 N ATOM 391 CA HIS B 105 26.714 21.588 2.087 1.00 0.00 C ATOM 392 C HIS B 105 25.710 21.032 1.059 1.00 0.00 C ATOM 393 O HIS B 105 26.092 20.587 -0.025 1.00 0.00 O ATOM 394 CB HIS B 105 27.074 23.048 1.778 1.00 0.00 C ATOM 395 CG HIS B 105 27.769 23.756 2.913 1.00 0.00 C ATOM 396 ND1 HIS B 105 27.199 24.677 3.764 1.00 0.00 N ATOM 397 CD2 HIS B 105 29.076 23.614 3.295 1.00 0.00 C ATOM 398 CE1 HIS B 105 28.137 25.075 4.641 1.00 0.00 C ATOM 399 NE2 HIS B 105 29.306 24.460 4.390 1.00 0.00 N ATOM 0 HA HIS B 105 26.239 21.559 3.067 1.00 0.00 H new ATOM 0 HB2 HIS B 105 27.716 23.076 0.897 1.00 0.00 H new ATOM 0 HB3 HIS B 105 26.163 23.592 1.526 1.00 0.00 H new ATOM 0 HD1 HIS B 105 26.232 25.001 3.734 1.00 0.00 H new ATOM 0 HD2 HIS B 105 29.804 22.963 2.833 1.00 0.00 H new ATOM 0 HE1 HIS B 105 27.974 25.788 5.435 1.00 0.00 H new ATOM 407 N LEU B 106 24.420 21.055 1.405 1.00 0.00 N ATOM 408 CA LEU B 106 23.304 20.506 0.628 1.00 0.00 C ATOM 409 C LEU B 106 22.104 21.458 0.716 1.00 0.00 C ATOM 410 O LEU B 106 21.600 21.722 1.807 1.00 0.00 O ATOM 411 CB LEU B 106 22.929 19.120 1.189 1.00 0.00 C ATOM 412 CG LEU B 106 23.994 18.023 1.016 1.00 0.00 C ATOM 413 CD1 LEU B 106 23.653 16.842 1.924 1.00 0.00 C ATOM 414 CD2 LEU B 106 24.079 17.535 -0.424 1.00 0.00 C ATOM 0 H LEU B 106 24.109 21.479 2.279 1.00 0.00 H new ATOM 0 HA LEU B 106 23.595 20.401 -0.417 1.00 0.00 H new ATOM 0 HB2 LEU B 106 22.710 19.225 2.252 1.00 0.00 H new ATOM 0 HB3 LEU B 106 22.010 18.789 0.706 1.00 0.00 H new ATOM 0 HG LEU B 106 24.960 18.450 1.285 1.00 0.00 H new ATOM 0 HD11 LEU B 106 24.405 16.062 1.805 1.00 0.00 H new ATOM 0 HD12 LEU B 106 23.636 17.174 2.962 1.00 0.00 H new ATOM 0 HD13 LEU B 106 22.674 16.446 1.654 1.00 0.00 H new ATOM 0 HD21 LEU B 106 24.843 16.761 -0.501 1.00 0.00 H new ATOM 0 HD22 LEU B 106 23.115 17.125 -0.727 1.00 0.00 H new ATOM 0 HD23 LEU B 106 24.340 18.369 -1.076 1.00 0.00 H new ATOM 426 N CYS B 107 21.635 21.968 -0.424 1.00 0.00 N ATOM 427 CA CYS B 107 20.579 22.982 -0.492 1.00 0.00 C ATOM 428 C CYS B 107 19.534 22.639 -1.567 1.00 0.00 C ATOM 429 O CYS B 107 19.879 22.062 -2.604 1.00 0.00 O ATOM 430 CB CYS B 107 21.240 24.345 -0.749 1.00 0.00 C ATOM 431 SG CYS B 107 20.299 25.758 -0.127 1.00 0.00 S ATOM 0 H CYS B 107 21.983 21.685 -1.340 1.00 0.00 H new ATOM 0 HA CYS B 107 20.036 23.014 0.453 1.00 0.00 H new ATOM 0 HB2 CYS B 107 22.227 24.350 -0.287 1.00 0.00 H new ATOM 0 HB3 CYS B 107 21.389 24.467 -1.822 1.00 0.00 H new ATOM 436 N GLY B 108 18.264 22.987 -1.329 1.00 0.00 N ATOM 437 CA GLY B 108 17.158 22.770 -2.274 1.00 0.00 C ATOM 438 C GLY B 108 17.076 21.327 -2.786 1.00 0.00 C ATOM 439 O GLY B 108 17.072 20.375 -1.999 1.00 0.00 O ATOM 0 H GLY B 108 17.969 23.435 -0.461 1.00 0.00 H new ATOM 0 HA2 GLY B 108 16.217 23.031 -1.789 1.00 0.00 H new ATOM 0 HA3 GLY B 108 17.276 23.444 -3.123 1.00 0.00 H new ATOM 443 N SER B 109 17.069 21.158 -4.111 1.00 0.00 N ATOM 444 CA SER B 109 17.025 19.849 -4.777 1.00 0.00 C ATOM 445 C SER B 109 18.183 18.914 -4.395 1.00 0.00 C ATOM 446 O SER B 109 17.987 17.702 -4.365 1.00 0.00 O ATOM 447 CB SER B 109 17.011 20.026 -6.299 1.00 0.00 C ATOM 448 OG SER B 109 15.951 20.889 -6.695 1.00 0.00 O ATOM 0 H SER B 109 17.094 21.940 -4.765 1.00 0.00 H new ATOM 0 HA SER B 109 16.106 19.377 -4.431 1.00 0.00 H new ATOM 0 HB2 SER B 109 17.964 20.437 -6.631 1.00 0.00 H new ATOM 0 HB3 SER B 109 16.896 19.056 -6.782 1.00 0.00 H new ATOM 0 HG SER B 109 15.959 20.991 -7.670 1.00 0.00 H new ATOM 454 N HIS B 110 19.368 19.435 -4.043 1.00 0.00 N ATOM 455 CA HIS B 110 20.504 18.614 -3.605 1.00 0.00 C ATOM 456 C HIS B 110 20.269 18.019 -2.205 1.00 0.00 C ATOM 457 O HIS B 110 20.658 16.884 -1.933 1.00 0.00 O ATOM 458 CB HIS B 110 21.792 19.462 -3.632 1.00 0.00 C ATOM 459 CG HIS B 110 23.081 18.681 -3.746 1.00 0.00 C ATOM 460 ND1 HIS B 110 24.344 19.231 -3.724 1.00 0.00 N ATOM 461 CD2 HIS B 110 23.239 17.332 -3.931 1.00 0.00 C ATOM 462 CE1 HIS B 110 25.239 18.242 -3.880 1.00 0.00 C ATOM 463 NE2 HIS B 110 24.613 17.060 -4.017 1.00 0.00 N ATOM 0 H HIS B 110 19.564 20.436 -4.054 1.00 0.00 H new ATOM 0 HA HIS B 110 20.610 17.776 -4.294 1.00 0.00 H new ATOM 0 HB2 HIS B 110 21.732 20.156 -4.470 1.00 0.00 H new ATOM 0 HB3 HIS B 110 21.830 20.063 -2.723 1.00 0.00 H new ATOM 0 HD2 HIS B 110 22.444 16.604 -3.999 1.00 0.00 H new ATOM 0 HE1 HIS B 110 26.310 18.377 -3.894 1.00 0.00 H new ATOM 0 HE2 HIS B 110 25.049 16.148 -4.156 1.00 0.00 H new ATOM 471 N LEU B 111 19.578 18.760 -1.333 1.00 0.00 N ATOM 472 CA LEU B 111 19.168 18.302 -0.001 1.00 0.00 C ATOM 473 C LEU B 111 18.101 17.203 -0.123 1.00 0.00 C ATOM 474 O LEU B 111 18.246 16.135 0.469 1.00 0.00 O ATOM 475 CB LEU B 111 18.705 19.532 0.809 1.00 0.00 C ATOM 476 CG LEU B 111 18.880 19.428 2.337 1.00 0.00 C ATOM 477 CD1 LEU B 111 18.434 20.741 2.981 1.00 0.00 C ATOM 478 CD2 LEU B 111 18.065 18.304 2.969 1.00 0.00 C ATOM 0 H LEU B 111 19.282 19.714 -1.537 1.00 0.00 H new ATOM 0 HA LEU B 111 19.999 17.845 0.537 1.00 0.00 H new ATOM 0 HB2 LEU B 111 19.255 20.405 0.457 1.00 0.00 H new ATOM 0 HB3 LEU B 111 17.652 19.711 0.593 1.00 0.00 H new ATOM 0 HG LEU B 111 19.935 19.215 2.512 1.00 0.00 H new ATOM 0 HD11 LEU B 111 18.555 20.675 4.062 1.00 0.00 H new ATOM 0 HD12 LEU B 111 19.042 21.560 2.597 1.00 0.00 H new ATOM 0 HD13 LEU B 111 17.386 20.925 2.743 1.00 0.00 H new ATOM 0 HD21 LEU B 111 18.237 18.290 4.045 1.00 0.00 H new ATOM 0 HD22 LEU B 111 17.005 18.468 2.773 1.00 0.00 H new ATOM 0 HD23 LEU B 111 18.369 17.349 2.541 1.00 0.00 H new ATOM 490 N VAL B 112 17.088 17.409 -0.970 1.00 0.00 N ATOM 491 CA VAL B 112 16.065 16.394 -1.297 1.00 0.00 C ATOM 492 C VAL B 112 16.707 15.136 -1.889 1.00 0.00 C ATOM 493 O VAL B 112 16.425 14.028 -1.431 1.00 0.00 O ATOM 494 CB VAL B 112 15.004 16.974 -2.256 1.00 0.00 C ATOM 495 CG1 VAL B 112 13.978 15.924 -2.701 1.00 0.00 C ATOM 496 CG2 VAL B 112 14.235 18.122 -1.589 1.00 0.00 C ATOM 0 H VAL B 112 16.948 18.294 -1.457 1.00 0.00 H new ATOM 0 HA VAL B 112 15.566 16.110 -0.371 1.00 0.00 H new ATOM 0 HB VAL B 112 15.553 17.329 -3.128 1.00 0.00 H new ATOM 0 HG11 VAL B 112 13.255 16.384 -3.374 1.00 0.00 H new ATOM 0 HG12 VAL B 112 14.489 15.112 -3.218 1.00 0.00 H new ATOM 0 HG13 VAL B 112 13.460 15.528 -1.827 1.00 0.00 H new ATOM 0 HG21 VAL B 112 13.493 18.515 -2.284 1.00 0.00 H new ATOM 0 HG22 VAL B 112 13.734 17.753 -0.694 1.00 0.00 H new ATOM 0 HG23 VAL B 112 14.931 18.915 -1.315 1.00 0.00 H new ATOM 506 N GLU B 113 17.624 15.285 -2.847 1.00 0.00 N ATOM 507 CA GLU B 113 18.360 14.167 -3.448 1.00 0.00 C ATOM 508 C GLU B 113 19.187 13.394 -2.403 1.00 0.00 C ATOM 509 O GLU B 113 19.220 12.169 -2.449 1.00 0.00 O ATOM 510 CB GLU B 113 19.226 14.682 -4.608 1.00 0.00 C ATOM 511 CG GLU B 113 19.952 13.560 -5.358 1.00 0.00 C ATOM 512 CD GLU B 113 20.636 14.098 -6.635 1.00 0.00 C ATOM 513 OE1 GLU B 113 21.744 14.674 -6.539 1.00 0.00 O ATOM 514 OE2 GLU B 113 20.068 13.942 -7.745 1.00 0.00 O ATOM 0 H GLU B 113 17.880 16.194 -3.232 1.00 0.00 H new ATOM 0 HA GLU B 113 17.641 13.452 -3.848 1.00 0.00 H new ATOM 0 HB2 GLU B 113 18.596 15.231 -5.308 1.00 0.00 H new ATOM 0 HB3 GLU B 113 19.961 15.387 -4.220 1.00 0.00 H new ATOM 0 HG2 GLU B 113 20.698 13.106 -4.706 1.00 0.00 H new ATOM 0 HG3 GLU B 113 19.242 12.777 -5.624 1.00 0.00 H new ATOM 521 N ALA B 114 19.776 14.067 -1.409 1.00 0.00 N ATOM 522 CA ALA B 114 20.475 13.402 -0.309 1.00 0.00 C ATOM 523 C ALA B 114 19.541 12.551 0.574 1.00 0.00 C ATOM 524 O ALA B 114 19.944 11.455 0.970 1.00 0.00 O ATOM 525 CB ALA B 114 21.224 14.453 0.509 1.00 0.00 C ATOM 0 H ALA B 114 19.781 15.085 -1.346 1.00 0.00 H new ATOM 0 HA ALA B 114 21.186 12.695 -0.736 1.00 0.00 H new ATOM 0 HB1 ALA B 114 21.749 13.968 1.332 1.00 0.00 H new ATOM 0 HB2 ALA B 114 21.944 14.965 -0.129 1.00 0.00 H new ATOM 0 HB3 ALA B 114 20.514 15.177 0.908 1.00 0.00 H new ATOM 531 N LEU B 115 18.294 12.983 0.825 1.00 0.00 N ATOM 532 CA LEU B 115 17.296 12.142 1.513 1.00 0.00 C ATOM 533 C LEU B 115 17.012 10.891 0.676 1.00 0.00 C ATOM 534 O LEU B 115 17.055 9.768 1.173 1.00 0.00 O ATOM 535 CB LEU B 115 15.946 12.851 1.769 1.00 0.00 C ATOM 536 CG LEU B 115 15.968 14.306 2.231 1.00 0.00 C ATOM 537 CD1 LEU B 115 14.565 14.763 2.615 1.00 0.00 C ATOM 538 CD2 LEU B 115 16.886 14.547 3.424 1.00 0.00 C ATOM 0 H LEU B 115 17.952 13.908 0.563 1.00 0.00 H new ATOM 0 HA LEU B 115 17.733 11.900 2.482 1.00 0.00 H new ATOM 0 HB2 LEU B 115 15.366 12.804 0.847 1.00 0.00 H new ATOM 0 HB3 LEU B 115 15.404 12.273 2.517 1.00 0.00 H new ATOM 0 HG LEU B 115 16.352 14.878 1.386 1.00 0.00 H new ATOM 0 HD11 LEU B 115 14.598 15.802 2.942 1.00 0.00 H new ATOM 0 HD12 LEU B 115 13.905 14.675 1.752 1.00 0.00 H new ATOM 0 HD13 LEU B 115 14.188 14.139 3.426 1.00 0.00 H new ATOM 0 HD21 LEU B 115 16.854 15.601 3.700 1.00 0.00 H new ATOM 0 HD22 LEU B 115 16.554 13.941 4.267 1.00 0.00 H new ATOM 0 HD23 LEU B 115 17.907 14.272 3.159 1.00 0.00 H new ATOM 550 N TYR B 116 16.760 11.104 -0.619 1.00 0.00 N ATOM 551 CA TYR B 116 16.444 10.028 -1.565 1.00 0.00 C ATOM 552 C TYR B 116 17.615 9.071 -1.856 1.00 0.00 C ATOM 553 O TYR B 116 17.392 7.924 -2.252 1.00 0.00 O ATOM 554 CB TYR B 116 15.860 10.633 -2.848 1.00 0.00 C ATOM 555 CG TYR B 116 14.355 10.814 -2.760 1.00 0.00 C ATOM 556 CD1 TYR B 116 13.524 9.693 -2.939 1.00 0.00 C ATOM 557 CD2 TYR B 116 13.787 12.071 -2.476 1.00 0.00 C ATOM 558 CE1 TYR B 116 12.127 9.819 -2.817 1.00 0.00 C ATOM 559 CE2 TYR B 116 12.390 12.203 -2.361 1.00 0.00 C ATOM 560 CZ TYR B 116 11.556 11.075 -2.519 1.00 0.00 C ATOM 561 OH TYR B 116 10.209 11.209 -2.375 1.00 0.00 O ATOM 0 H TYR B 116 16.769 12.032 -1.043 1.00 0.00 H new ATOM 0 HA TYR B 116 15.698 9.393 -1.088 1.00 0.00 H new ATOM 0 HB2 TYR B 116 16.330 11.597 -3.040 1.00 0.00 H new ATOM 0 HB3 TYR B 116 16.098 9.988 -3.694 1.00 0.00 H new ATOM 0 HD1 TYR B 116 13.959 8.732 -3.171 1.00 0.00 H new ATOM 0 HD2 TYR B 116 14.423 12.934 -2.346 1.00 0.00 H new ATOM 0 HE1 TYR B 116 11.493 8.955 -2.951 1.00 0.00 H new ATOM 0 HE2 TYR B 116 11.955 13.169 -2.151 1.00 0.00 H new ATOM 0 HH TYR B 116 9.993 12.143 -2.170 1.00 0.00 H new ATOM 571 N LEU B 117 18.861 9.491 -1.624 1.00 0.00 N ATOM 572 CA LEU B 117 20.038 8.625 -1.711 1.00 0.00 C ATOM 573 C LEU B 117 20.221 7.762 -0.450 1.00 0.00 C ATOM 574 O LEU B 117 20.504 6.568 -0.573 1.00 0.00 O ATOM 575 CB LEU B 117 21.295 9.471 -1.995 1.00 0.00 C ATOM 576 CG LEU B 117 21.426 9.952 -3.456 1.00 0.00 C ATOM 577 CD1 LEU B 117 22.526 11.009 -3.556 1.00 0.00 C ATOM 578 CD2 LEU B 117 21.784 8.810 -4.410 1.00 0.00 C ATOM 0 H LEU B 117 19.083 10.453 -1.368 1.00 0.00 H new ATOM 0 HA LEU B 117 19.883 7.934 -2.539 1.00 0.00 H new ATOM 0 HB2 LEU B 117 21.288 10.341 -1.339 1.00 0.00 H new ATOM 0 HB3 LEU B 117 22.178 8.885 -1.738 1.00 0.00 H new ATOM 0 HG LEU B 117 20.457 10.361 -3.743 1.00 0.00 H new ATOM 0 HD11 LEU B 117 22.615 11.345 -4.589 1.00 0.00 H new ATOM 0 HD12 LEU B 117 22.275 11.857 -2.919 1.00 0.00 H new ATOM 0 HD13 LEU B 117 23.474 10.579 -3.232 1.00 0.00 H new ATOM 0 HD21 LEU B 117 21.865 9.197 -5.426 1.00 0.00 H new ATOM 0 HD22 LEU B 117 22.736 8.371 -4.111 1.00 0.00 H new ATOM 0 HD23 LEU B 117 21.006 8.048 -4.373 1.00 0.00 H new ATOM 590 N VAL B 118 20.043 8.328 0.753 1.00 0.00 N ATOM 591 CA VAL B 118 20.277 7.596 2.020 1.00 0.00 C ATOM 592 C VAL B 118 19.069 6.759 2.472 1.00 0.00 C ATOM 593 O VAL B 118 19.251 5.677 3.039 1.00 0.00 O ATOM 594 CB VAL B 118 20.816 8.544 3.113 1.00 0.00 C ATOM 595 CG1 VAL B 118 19.757 9.457 3.736 1.00 0.00 C ATOM 596 CG2 VAL B 118 21.500 7.744 4.226 1.00 0.00 C ATOM 0 H VAL B 118 19.737 9.293 0.882 1.00 0.00 H new ATOM 0 HA VAL B 118 21.056 6.858 1.828 1.00 0.00 H new ATOM 0 HB VAL B 118 21.529 9.191 2.602 1.00 0.00 H new ATOM 0 HG11 VAL B 118 20.221 10.089 4.493 1.00 0.00 H new ATOM 0 HG12 VAL B 118 19.316 10.084 2.961 1.00 0.00 H new ATOM 0 HG13 VAL B 118 18.979 8.849 4.198 1.00 0.00 H new ATOM 0 HG21 VAL B 118 21.874 8.428 4.988 1.00 0.00 H new ATOM 0 HG22 VAL B 118 20.782 7.058 4.675 1.00 0.00 H new ATOM 0 HG23 VAL B 118 22.331 7.177 3.808 1.00 0.00 H new ATOM 606 N CYS B 119 17.843 7.204 2.177 1.00 0.00 N ATOM 607 CA CYS B 119 16.585 6.533 2.538 1.00 0.00 C ATOM 608 C CYS B 119 15.918 5.784 1.364 1.00 0.00 C ATOM 609 O CYS B 119 14.808 5.263 1.516 1.00 0.00 O ATOM 610 CB CYS B 119 15.638 7.579 3.139 1.00 0.00 C ATOM 611 SG CYS B 119 16.324 8.458 4.564 1.00 0.00 S ATOM 0 H CYS B 119 17.692 8.072 1.662 1.00 0.00 H new ATOM 0 HA CYS B 119 16.816 5.757 3.268 1.00 0.00 H new ATOM 0 HB2 CYS B 119 15.378 8.304 2.368 1.00 0.00 H new ATOM 0 HB3 CYS B 119 14.713 7.087 3.439 1.00 0.00 H new