USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=9 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 Set 1.1: A 12 SER OG : rot -49:sc= 1.25 USER MOD Set 1.2: A 15 GLN : amide:sc= 1.4 K(o=2.6,f=-4.2!) USER MOD Set 2.1: A 5 GLN : amide:sc= 0.342 X(o=0.31,f=0.39) USER MOD Set 2.2: A 9 SER OG : rot 180:sc= -0.0337 USER MOD Single : A 8 THR OG1 : 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 180:sc= 0 USER MOD Single : B 105 HIS : no HE2:sc= 0.296 K(o=0.3,f=-1.2) USER MOD Single : B 109 SER OG : rot 180:sc= 0 USER MOD Single : B 110 HIS : no HE2:sc= 0.41 K(o=0.41,f=-1.7) USER MOD Single : B 116 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 15.245 22.281 8.253 1.00 0.00 N ATOM 11 CA ILE A 2 15.949 21.084 7.732 1.00 0.00 C ATOM 12 C ILE A 2 16.924 21.405 6.591 1.00 0.00 C ATOM 13 O ILE A 2 18.070 20.952 6.619 1.00 0.00 O ATOM 14 CB ILE A 2 14.897 20.015 7.328 1.00 0.00 C ATOM 15 CG1 ILE A 2 14.372 19.334 8.612 1.00 0.00 C ATOM 16 CG2 ILE A 2 15.445 18.979 6.331 1.00 0.00 C ATOM 17 CD1 ILE A 2 13.217 18.346 8.392 1.00 0.00 C ATOM 0 HA ILE A 2 16.579 20.684 8.527 1.00 0.00 H new ATOM 0 HB ILE A 2 14.081 20.516 6.807 1.00 0.00 H new ATOM 0 HG12 ILE A 2 15.197 18.806 9.089 1.00 0.00 H new ATOM 0 HG13 ILE A 2 14.043 20.106 9.307 1.00 0.00 H new ATOM 0 HG21 ILE A 2 14.663 18.259 6.088 1.00 0.00 H new ATOM 0 HG22 ILE A 2 15.768 19.485 5.421 1.00 0.00 H new ATOM 0 HG23 ILE A 2 16.292 18.458 6.777 1.00 0.00 H new ATOM 0 HD11 ILE A 2 12.916 17.919 9.349 1.00 0.00 H new ATOM 0 HD12 ILE A 2 12.371 18.869 7.946 1.00 0.00 H new ATOM 0 HD13 ILE A 2 13.543 17.548 7.725 1.00 0.00 H new ATOM 29 N VAL A 3 16.499 22.193 5.596 1.00 0.00 N ATOM 30 CA VAL A 3 17.352 22.530 4.438 1.00 0.00 C ATOM 31 C VAL A 3 18.523 23.414 4.876 1.00 0.00 C ATOM 32 O VAL A 3 19.667 23.134 4.530 1.00 0.00 O ATOM 33 CB VAL A 3 16.541 23.195 3.306 1.00 0.00 C ATOM 34 CG1 VAL A 3 17.417 23.480 2.076 1.00 0.00 C ATOM 35 CG2 VAL A 3 15.378 22.307 2.842 1.00 0.00 C ATOM 0 H VAL A 3 15.570 22.612 5.565 1.00 0.00 H new ATOM 0 HA VAL A 3 17.755 21.600 4.037 1.00 0.00 H new ATOM 0 HB VAL A 3 16.159 24.127 3.723 1.00 0.00 H new ATOM 0 HG11 VAL A 3 16.812 23.948 1.299 1.00 0.00 H new ATOM 0 HG12 VAL A 3 18.230 24.150 2.356 1.00 0.00 H new ATOM 0 HG13 VAL A 3 17.831 22.545 1.699 1.00 0.00 H new ATOM 0 HG21 VAL A 3 14.832 22.810 2.044 1.00 0.00 H new ATOM 0 HG22 VAL A 3 15.769 21.359 2.472 1.00 0.00 H new ATOM 0 HG23 VAL A 3 14.706 22.120 3.680 1.00 0.00 H new ATOM 45 N GLU A 4 18.266 24.432 5.699 1.00 0.00 N ATOM 46 CA GLU A 4 19.285 25.361 6.211 1.00 0.00 C ATOM 47 C GLU A 4 20.388 24.627 6.992 1.00 0.00 C ATOM 48 O GLU A 4 21.571 24.899 6.780 1.00 0.00 O ATOM 49 CB GLU A 4 18.636 26.417 7.122 1.00 0.00 C ATOM 50 CG GLU A 4 17.585 27.283 6.410 1.00 0.00 C ATOM 51 CD GLU A 4 16.885 28.224 7.412 1.00 0.00 C ATOM 52 OE1 GLU A 4 16.152 27.713 8.294 1.00 0.00 O ATOM 53 OE2 GLU A 4 17.062 29.464 7.331 1.00 0.00 O ATOM 0 H GLU A 4 17.327 24.641 6.037 1.00 0.00 H new ATOM 0 HA GLU A 4 19.741 25.846 5.348 1.00 0.00 H new ATOM 0 HB2 GLU A 4 18.168 25.915 7.969 1.00 0.00 H new ATOM 0 HB3 GLU A 4 19.415 27.064 7.526 1.00 0.00 H new ATOM 0 HG2 GLU A 4 18.061 27.870 5.624 1.00 0.00 H new ATOM 0 HG3 GLU A 4 16.846 26.644 5.927 1.00 0.00 H new ATOM 60 N GLN A 5 20.007 23.644 7.817 1.00 0.00 N ATOM 61 CA GLN A 5 20.906 22.851 8.666 1.00 0.00 C ATOM 62 C GLN A 5 21.952 22.040 7.877 1.00 0.00 C ATOM 63 O GLN A 5 22.980 21.658 8.441 1.00 0.00 O ATOM 64 CB GLN A 5 20.030 21.941 9.538 1.00 0.00 C ATOM 65 CG GLN A 5 20.756 21.146 10.635 1.00 0.00 C ATOM 66 CD GLN A 5 21.562 21.996 11.609 1.00 0.00 C ATOM 67 OE1 GLN A 5 21.074 22.461 12.630 1.00 0.00 O ATOM 68 NE2 GLN A 5 22.829 22.217 11.339 1.00 0.00 N ATOM 0 H GLN A 5 19.030 23.369 7.916 1.00 0.00 H new ATOM 0 HA GLN A 5 21.498 23.531 9.279 1.00 0.00 H new ATOM 0 HB2 GLN A 5 19.263 22.555 10.011 1.00 0.00 H new ATOM 0 HB3 GLN A 5 19.516 21.234 8.887 1.00 0.00 H new ATOM 0 HG2 GLN A 5 20.019 20.573 11.198 1.00 0.00 H new ATOM 0 HG3 GLN A 5 21.425 20.427 10.162 1.00 0.00 H new ATOM 0 HE21 GLN A 5 23.244 21.833 10.490 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.397 22.772 11.978 1.00 0.00 H new ATOM 77 N CYS A 6 21.704 21.788 6.586 1.00 0.00 N ATOM 78 CA CYS A 6 22.683 21.211 5.659 1.00 0.00 C ATOM 79 C CYS A 6 23.145 22.168 4.538 1.00 0.00 C ATOM 80 O CYS A 6 24.018 21.802 3.755 1.00 0.00 O ATOM 81 CB CYS A 6 22.154 19.882 5.109 1.00 0.00 C ATOM 82 SG CYS A 6 23.467 18.710 4.674 1.00 0.00 S ATOM 0 H CYS A 6 20.803 21.983 6.150 1.00 0.00 H new ATOM 0 HA CYS A 6 23.590 21.026 6.234 1.00 0.00 H new ATOM 0 HB2 CYS A 6 21.500 19.425 5.851 1.00 0.00 H new ATOM 0 HB3 CYS A 6 21.546 20.079 4.226 1.00 0.00 H new ATOM 87 N CYS A 7 22.596 23.384 4.439 1.00 0.00 N ATOM 88 CA CYS A 7 22.867 24.332 3.349 1.00 0.00 C ATOM 89 C CYS A 7 23.752 25.523 3.775 1.00 0.00 C ATOM 90 O CYS A 7 24.721 25.834 3.076 1.00 0.00 O ATOM 91 CB CYS A 7 21.526 24.791 2.759 1.00 0.00 C ATOM 92 SG CYS A 7 21.642 26.015 1.427 1.00 0.00 S ATOM 0 H CYS A 7 21.937 23.745 5.128 1.00 0.00 H new ATOM 0 HA CYS A 7 23.451 23.819 2.585 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.996 23.917 2.381 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.919 25.209 3.562 1.00 0.00 H new ATOM 97 N THR A 8 23.464 26.171 4.914 1.00 0.00 N ATOM 98 CA THR A 8 24.325 27.231 5.487 1.00 0.00 C ATOM 99 C THR A 8 25.300 26.668 6.531 1.00 0.00 C ATOM 100 O THR A 8 26.459 27.088 6.609 1.00 0.00 O ATOM 101 CB THR A 8 23.497 28.421 6.007 1.00 0.00 C ATOM 102 OG1 THR A 8 24.352 29.493 6.351 1.00 0.00 O ATOM 103 CG2 THR A 8 22.617 28.129 7.225 1.00 0.00 C ATOM 0 H THR A 8 22.629 25.979 5.468 1.00 0.00 H new ATOM 0 HA THR A 8 24.943 27.627 4.681 1.00 0.00 H new ATOM 0 HB THR A 8 22.828 28.663 5.181 1.00 0.00 H new ATOM 0 HG1 THR A 8 23.817 30.246 6.679 1.00 0.00 H new ATOM 0 HG21 THR A 8 22.078 29.033 7.509 1.00 0.00 H new ATOM 0 HG22 THR A 8 21.904 27.343 6.978 1.00 0.00 H new ATOM 0 HG23 THR A 8 23.243 27.803 8.056 1.00 0.00 H new ATOM 111 N SER A 9 24.867 25.644 7.268 1.00 0.00 N ATOM 112 CA SER A 9 25.679 24.799 8.156 1.00 0.00 C ATOM 113 C SER A 9 25.789 23.373 7.585 1.00 0.00 C ATOM 114 O SER A 9 25.210 23.072 6.537 1.00 0.00 O ATOM 115 CB SER A 9 25.119 24.858 9.585 1.00 0.00 C ATOM 116 OG SER A 9 23.717 24.657 9.611 1.00 0.00 O ATOM 0 H SER A 9 23.886 25.363 7.264 1.00 0.00 H new ATOM 0 HA SER A 9 26.700 25.177 8.210 1.00 0.00 H new ATOM 0 HB2 SER A 9 25.606 24.099 10.198 1.00 0.00 H new ATOM 0 HB3 SER A 9 25.355 25.825 10.028 1.00 0.00 H new ATOM 0 HG SER A 9 23.398 24.700 10.536 1.00 0.00 H new ATOM 122 N ILE A 10 26.618 22.518 8.193 1.00 0.00 N ATOM 123 CA ILE A 10 26.973 21.186 7.657 1.00 0.00 C ATOM 124 C ILE A 10 26.076 20.059 8.201 1.00 0.00 C ATOM 125 O ILE A 10 25.606 20.115 9.341 1.00 0.00 O ATOM 126 CB ILE A 10 28.469 20.864 7.887 1.00 0.00 C ATOM 127 CG1 ILE A 10 28.863 20.884 9.381 1.00 0.00 C ATOM 128 CG2 ILE A 10 29.338 21.831 7.064 1.00 0.00 C ATOM 129 CD1 ILE A 10 30.265 20.333 9.668 1.00 0.00 C ATOM 0 H ILE A 10 27.071 22.728 9.083 1.00 0.00 H new ATOM 0 HA ILE A 10 26.794 21.235 6.583 1.00 0.00 H new ATOM 0 HB ILE A 10 28.646 19.844 7.547 1.00 0.00 H new ATOM 0 HG12 ILE A 10 28.806 21.909 9.747 1.00 0.00 H new ATOM 0 HG13 ILE A 10 28.134 20.303 9.945 1.00 0.00 H new ATOM 0 HG21 ILE A 10 30.391 21.603 7.227 1.00 0.00 H new ATOM 0 HG22 ILE A 10 29.103 21.720 6.005 1.00 0.00 H new ATOM 0 HG23 ILE A 10 29.137 22.856 7.375 1.00 0.00 H new ATOM 0 HD11 ILE A 10 30.463 20.383 10.739 1.00 0.00 H new ATOM 0 HD12 ILE A 10 30.324 19.297 9.336 1.00 0.00 H new ATOM 0 HD13 ILE A 10 31.006 20.928 9.134 1.00 0.00 H new ATOM 141 N CYS A 11 25.894 19.003 7.404 1.00 0.00 N ATOM 142 CA CYS A 11 25.268 17.744 7.830 1.00 0.00 C ATOM 143 C CYS A 11 25.949 16.514 7.191 1.00 0.00 C ATOM 144 O CYS A 11 26.788 16.647 6.297 1.00 0.00 O ATOM 145 CB CYS A 11 23.751 17.787 7.578 1.00 0.00 C ATOM 146 SG CYS A 11 23.137 17.184 5.978 1.00 0.00 S ATOM 0 H CYS A 11 26.182 18.997 6.426 1.00 0.00 H new ATOM 0 HA CYS A 11 25.415 17.634 8.904 1.00 0.00 H new ATOM 0 HB2 CYS A 11 23.265 17.207 8.363 1.00 0.00 H new ATOM 0 HB3 CYS A 11 23.422 18.820 7.695 1.00 0.00 H new ATOM 151 N SER A 12 25.601 15.316 7.665 1.00 0.00 N ATOM 152 CA SER A 12 26.134 14.020 7.217 1.00 0.00 C ATOM 153 C SER A 12 25.025 13.012 6.880 1.00 0.00 C ATOM 154 O SER A 12 23.832 13.298 7.019 1.00 0.00 O ATOM 155 CB SER A 12 27.075 13.460 8.295 1.00 0.00 C ATOM 156 OG SER A 12 26.348 12.956 9.402 1.00 0.00 O ATOM 0 H SER A 12 24.908 15.214 8.406 1.00 0.00 H new ATOM 0 HA SER A 12 26.688 14.184 6.293 1.00 0.00 H new ATOM 0 HB2 SER A 12 27.689 12.666 7.868 1.00 0.00 H new ATOM 0 HB3 SER A 12 27.755 14.243 8.630 1.00 0.00 H new ATOM 0 HG SER A 12 25.685 13.619 9.687 1.00 0.00 H new ATOM 162 N LEU A 13 25.410 11.796 6.476 1.00 0.00 N ATOM 163 CA LEU A 13 24.488 10.682 6.205 1.00 0.00 C ATOM 164 C LEU A 13 23.540 10.398 7.383 1.00 0.00 C ATOM 165 O LEU A 13 22.371 10.069 7.179 1.00 0.00 O ATOM 166 CB LEU A 13 25.300 9.406 5.901 1.00 0.00 C ATOM 167 CG LEU A 13 26.306 9.505 4.742 1.00 0.00 C ATOM 168 CD1 LEU A 13 27.065 8.187 4.598 1.00 0.00 C ATOM 169 CD2 LEU A 13 25.633 9.815 3.408 1.00 0.00 C ATOM 0 H LEU A 13 26.389 11.552 6.325 1.00 0.00 H new ATOM 0 HA LEU A 13 23.878 10.971 5.349 1.00 0.00 H new ATOM 0 HB2 LEU A 13 25.842 9.121 6.803 1.00 0.00 H new ATOM 0 HB3 LEU A 13 24.601 8.599 5.681 1.00 0.00 H new ATOM 0 HG LEU A 13 26.983 10.324 4.985 1.00 0.00 H new ATOM 0 HD11 LEU A 13 27.776 8.264 3.775 1.00 0.00 H new ATOM 0 HD12 LEU A 13 27.602 7.973 5.522 1.00 0.00 H new ATOM 0 HD13 LEU A 13 26.360 7.381 4.394 1.00 0.00 H new ATOM 0 HD21 LEU A 13 26.388 9.874 2.624 1.00 0.00 H new ATOM 0 HD22 LEU A 13 24.921 9.025 3.167 1.00 0.00 H new ATOM 0 HD23 LEU A 13 25.108 10.768 3.478 1.00 0.00 H new ATOM 181 N TYR A 14 24.018 10.600 8.614 1.00 0.00 N ATOM 182 CA TYR A 14 23.252 10.386 9.848 1.00 0.00 C ATOM 183 C TYR A 14 22.147 11.433 10.071 1.00 0.00 C ATOM 184 O TYR A 14 21.210 11.187 10.838 1.00 0.00 O ATOM 185 CB TYR A 14 24.226 10.341 11.037 1.00 0.00 C ATOM 186 CG TYR A 14 25.277 9.248 10.933 1.00 0.00 C ATOM 187 CD1 TYR A 14 24.913 7.903 11.134 1.00 0.00 C ATOM 188 CD2 TYR A 14 26.610 9.571 10.611 1.00 0.00 C ATOM 189 CE1 TYR A 14 25.879 6.884 11.018 1.00 0.00 C ATOM 190 CE2 TYR A 14 27.580 8.557 10.488 1.00 0.00 C ATOM 191 CZ TYR A 14 27.215 7.207 10.695 1.00 0.00 C ATOM 192 OH TYR A 14 28.142 6.215 10.588 1.00 0.00 O ATOM 0 H TYR A 14 24.970 10.924 8.786 1.00 0.00 H new ATOM 0 HA TYR A 14 22.730 9.434 9.755 1.00 0.00 H new ATOM 0 HB2 TYR A 14 24.727 11.306 11.120 1.00 0.00 H new ATOM 0 HB3 TYR A 14 23.656 10.197 11.955 1.00 0.00 H new ATOM 0 HD1 TYR A 14 23.891 7.652 11.378 1.00 0.00 H new ATOM 0 HD2 TYR A 14 26.890 10.603 10.457 1.00 0.00 H new ATOM 0 HE1 TYR A 14 25.597 5.854 11.176 1.00 0.00 H new ATOM 0 HE2 TYR A 14 28.599 8.810 10.236 1.00 0.00 H new ATOM 0 HH TYR A 14 29.012 6.604 10.359 1.00 0.00 H new ATOM 202 N GLN A 15 22.214 12.580 9.382 1.00 0.00 N ATOM 203 CA GLN A 15 21.152 13.591 9.366 1.00 0.00 C ATOM 204 C GLN A 15 20.210 13.405 8.168 1.00 0.00 C ATOM 205 O GLN A 15 18.999 13.566 8.317 1.00 0.00 O ATOM 206 CB GLN A 15 21.764 14.998 9.357 1.00 0.00 C ATOM 207 CG GLN A 15 22.332 15.442 10.715 1.00 0.00 C ATOM 208 CD GLN A 15 23.660 14.775 11.058 1.00 0.00 C ATOM 209 OE1 GLN A 15 24.639 14.905 10.339 1.00 0.00 O ATOM 210 NE2 GLN A 15 23.756 14.044 12.147 1.00 0.00 N ATOM 0 H GLN A 15 23.021 12.834 8.812 1.00 0.00 H new ATOM 0 HA GLN A 15 20.557 13.467 10.271 1.00 0.00 H new ATOM 0 HB2 GLN A 15 22.560 15.032 8.613 1.00 0.00 H new ATOM 0 HB3 GLN A 15 21.003 15.712 9.042 1.00 0.00 H new ATOM 0 HG2 GLN A 15 22.467 16.524 10.709 1.00 0.00 H new ATOM 0 HG3 GLN A 15 21.607 15.216 11.496 1.00 0.00 H new ATOM 0 HE21 GLN A 15 22.946 13.927 12.756 1.00 0.00 H new ATOM 0 HE22 GLN A 15 24.640 13.594 12.383 1.00 0.00 H new ATOM 219 N LEU A 16 20.719 12.991 7.003 1.00 0.00 N ATOM 220 CA LEU A 16 19.886 12.711 5.826 1.00 0.00 C ATOM 221 C LEU A 16 18.950 11.502 6.053 1.00 0.00 C ATOM 222 O LEU A 16 17.819 11.503 5.569 1.00 0.00 O ATOM 223 CB LEU A 16 20.790 12.548 4.588 1.00 0.00 C ATOM 224 CG LEU A 16 21.610 13.804 4.213 1.00 0.00 C ATOM 225 CD1 LEU A 16 22.637 13.419 3.151 1.00 0.00 C ATOM 226 CD2 LEU A 16 20.768 14.954 3.670 1.00 0.00 C ATOM 0 H LEU A 16 21.716 12.841 6.848 1.00 0.00 H new ATOM 0 HA LEU A 16 19.221 13.557 5.650 1.00 0.00 H new ATOM 0 HB2 LEU A 16 21.478 11.722 4.765 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.169 12.269 3.737 1.00 0.00 H new ATOM 0 HG LEU A 16 22.076 14.157 5.133 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.223 14.296 2.877 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.299 12.649 3.547 1.00 0.00 H new ATOM 0 HD13 LEU A 16 22.123 13.036 2.269 1.00 0.00 H new ATOM 0 HD21 LEU A 16 21.415 15.797 3.430 1.00 0.00 H new ATOM 0 HD22 LEU A 16 20.246 14.630 2.770 1.00 0.00 H new ATOM 0 HD23 LEU A 16 20.039 15.258 4.422 1.00 0.00 H new ATOM 238 N GLU A 17 19.368 10.509 6.854 1.00 0.00 N ATOM 239 CA GLU A 17 18.491 9.428 7.345 1.00 0.00 C ATOM 240 C GLU A 17 17.560 9.843 8.510 1.00 0.00 C ATOM 241 O GLU A 17 16.693 9.063 8.910 1.00 0.00 O ATOM 242 CB GLU A 17 19.305 8.184 7.734 1.00 0.00 C ATOM 243 CG GLU A 17 19.844 7.408 6.524 1.00 0.00 C ATOM 244 CD GLU A 17 19.889 5.892 6.810 1.00 0.00 C ATOM 245 OE1 GLU A 17 18.848 5.211 6.625 1.00 0.00 O ATOM 246 OE2 GLU A 17 20.952 5.376 7.233 1.00 0.00 O ATOM 0 H GLU A 17 20.330 10.431 7.183 1.00 0.00 H new ATOM 0 HA GLU A 17 17.839 9.190 6.505 1.00 0.00 H new ATOM 0 HB2 GLU A 17 20.141 8.488 8.364 1.00 0.00 H new ATOM 0 HB3 GLU A 17 18.680 7.522 8.332 1.00 0.00 H new ATOM 0 HG2 GLU A 17 19.213 7.599 5.656 1.00 0.00 H new ATOM 0 HG3 GLU A 17 20.844 7.764 6.276 1.00 0.00 H new ATOM 253 N ASN A 18 17.696 11.063 9.048 1.00 0.00 N ATOM 254 CA ASN A 18 16.796 11.620 10.067 1.00 0.00 C ATOM 255 C ASN A 18 15.696 12.498 9.441 1.00 0.00 C ATOM 256 O ASN A 18 14.519 12.343 9.771 1.00 0.00 O ATOM 257 CB ASN A 18 17.627 12.375 11.120 1.00 0.00 C ATOM 258 CG ASN A 18 16.762 12.935 12.234 1.00 0.00 C ATOM 259 OD1 ASN A 18 16.235 12.216 13.069 1.00 0.00 O ATOM 260 ND2 ASN A 18 16.568 14.234 12.277 1.00 0.00 N ATOM 0 H ASN A 18 18.447 11.701 8.783 1.00 0.00 H new ATOM 0 HA ASN A 18 16.271 10.804 10.565 1.00 0.00 H new ATOM 0 HB2 ASN A 18 18.373 11.702 11.544 1.00 0.00 H new ATOM 0 HB3 ASN A 18 18.169 13.189 10.638 1.00 0.00 H new ATOM 0 HD21 ASN A 18 15.979 14.638 13.006 1.00 0.00 H new ATOM 0 HD22 ASN A 18 17.006 14.838 11.582 1.00 0.00 H new ATOM 267 N TYR A 19 16.056 13.379 8.502 1.00 0.00 N ATOM 268 CA TYR A 19 15.130 14.337 7.876 1.00 0.00 C ATOM 269 C TYR A 19 14.006 13.685 7.049 1.00 0.00 C ATOM 270 O TYR A 19 12.920 14.251 6.933 1.00 0.00 O ATOM 271 CB TYR A 19 15.935 15.291 6.986 1.00 0.00 C ATOM 272 CG TYR A 19 17.061 16.072 7.644 1.00 0.00 C ATOM 273 CD1 TYR A 19 16.973 16.495 8.990 1.00 0.00 C ATOM 274 CD2 TYR A 19 18.193 16.415 6.874 1.00 0.00 C ATOM 275 CE1 TYR A 19 18.023 17.236 9.561 1.00 0.00 C ATOM 276 CE2 TYR A 19 19.236 17.171 7.441 1.00 0.00 C ATOM 277 CZ TYR A 19 19.152 17.579 8.787 1.00 0.00 C ATOM 278 OH TYR A 19 20.183 18.263 9.346 1.00 0.00 O ATOM 0 H TYR A 19 17.010 13.450 8.149 1.00 0.00 H new ATOM 0 HA TYR A 19 14.632 14.867 8.688 1.00 0.00 H new ATOM 0 HB2 TYR A 19 16.360 14.711 6.167 1.00 0.00 H new ATOM 0 HB3 TYR A 19 15.242 16.006 6.544 1.00 0.00 H new ATOM 0 HD1 TYR A 19 16.101 16.250 9.579 1.00 0.00 H new ATOM 0 HD2 TYR A 19 18.259 16.096 5.844 1.00 0.00 H new ATOM 0 HE1 TYR A 19 17.965 17.543 10.595 1.00 0.00 H new ATOM 0 HE2 TYR A 19 20.097 17.437 6.847 1.00 0.00 H new ATOM 0 HH TYR A 19 20.878 18.415 8.672 1.00 0.00 H new ATOM 288 N CYS A 20 14.237 12.481 6.514 1.00 0.00 N ATOM 289 CA CYS A 20 13.214 11.677 5.834 1.00 0.00 C ATOM 290 C CYS A 20 12.135 11.097 6.777 1.00 0.00 C ATOM 291 O CYS A 20 11.071 10.696 6.302 1.00 0.00 O ATOM 292 CB CYS A 20 13.912 10.552 5.066 1.00 0.00 C ATOM 293 SG CYS A 20 14.950 9.499 6.108 1.00 0.00 S ATOM 0 H CYS A 20 15.152 12.031 6.541 1.00 0.00 H new ATOM 0 HA CYS A 20 12.676 12.342 5.158 1.00 0.00 H new ATOM 0 HB2 CYS A 20 13.158 9.935 4.577 1.00 0.00 H new ATOM 0 HB3 CYS A 20 14.526 10.988 4.278 1.00 0.00 H new ATOM 390 N HIS B 105 28.088 20.697 2.419 1.00 0.00 N ATOM 391 CA HIS B 105 26.769 21.326 2.313 1.00 0.00 C ATOM 392 C HIS B 105 25.999 20.883 1.057 1.00 0.00 C ATOM 393 O HIS B 105 26.597 20.672 0.000 1.00 0.00 O ATOM 394 CB HIS B 105 26.927 22.852 2.276 1.00 0.00 C ATOM 395 CG HIS B 105 27.724 23.453 3.406 1.00 0.00 C ATOM 396 ND1 HIS B 105 27.231 23.909 4.606 1.00 0.00 N ATOM 397 CD2 HIS B 105 29.063 23.741 3.380 1.00 0.00 C ATOM 398 CE1 HIS B 105 28.243 24.480 5.281 1.00 0.00 C ATOM 399 NE2 HIS B 105 29.386 24.395 4.578 1.00 0.00 N ATOM 0 HA HIS B 105 26.198 21.011 3.186 1.00 0.00 H new ATOM 0 HB2 HIS B 105 27.402 23.127 1.334 1.00 0.00 H new ATOM 0 HB3 HIS B 105 25.934 23.302 2.276 1.00 0.00 H new ATOM 0 HD1 HIS B 105 26.266 23.828 4.927 1.00 0.00 H new ATOM 0 HD2 HIS B 105 29.748 23.506 2.579 1.00 0.00 H new ATOM 0 HE1 HIS B 105 28.151 24.943 6.253 1.00 0.00 H new ATOM 407 N LEU B 106 24.667 20.816 1.157 1.00 0.00 N ATOM 408 CA LEU B 106 23.711 20.639 0.055 1.00 0.00 C ATOM 409 C LEU B 106 22.440 21.468 0.311 1.00 0.00 C ATOM 410 O LEU B 106 21.993 21.598 1.453 1.00 0.00 O ATOM 411 CB LEU B 106 23.352 19.148 -0.135 1.00 0.00 C ATOM 412 CG LEU B 106 24.481 18.251 -0.682 1.00 0.00 C ATOM 413 CD1 LEU B 106 23.990 16.810 -0.770 1.00 0.00 C ATOM 414 CD2 LEU B 106 24.933 18.657 -2.089 1.00 0.00 C ATOM 0 H LEU B 106 24.199 20.888 2.060 1.00 0.00 H new ATOM 0 HA LEU B 106 24.182 20.992 -0.862 1.00 0.00 H new ATOM 0 HB2 LEU B 106 23.027 18.747 0.825 1.00 0.00 H new ATOM 0 HB3 LEU B 106 22.501 19.082 -0.812 1.00 0.00 H new ATOM 0 HG LEU B 106 25.320 18.360 0.005 1.00 0.00 H new ATOM 0 HD11 LEU B 106 24.788 16.177 -1.157 1.00 0.00 H new ATOM 0 HD12 LEU B 106 23.700 16.463 0.222 1.00 0.00 H new ATOM 0 HD13 LEU B 106 23.130 16.759 -1.438 1.00 0.00 H new ATOM 0 HD21 LEU B 106 25.729 17.991 -2.422 1.00 0.00 H new ATOM 0 HD22 LEU B 106 24.090 18.587 -2.776 1.00 0.00 H new ATOM 0 HD23 LEU B 106 25.302 19.682 -2.071 1.00 0.00 H new ATOM 426 N CYS B 107 21.852 22.020 -0.752 1.00 0.00 N ATOM 427 CA CYS B 107 20.762 23.002 -0.684 1.00 0.00 C ATOM 428 C CYS B 107 19.556 22.615 -1.559 1.00 0.00 C ATOM 429 O CYS B 107 19.703 21.935 -2.578 1.00 0.00 O ATOM 430 CB CYS B 107 21.314 24.369 -1.119 1.00 0.00 C ATOM 431 SG CYS B 107 22.630 25.068 -0.082 1.00 0.00 S ATOM 0 H CYS B 107 22.125 21.793 -1.708 1.00 0.00 H new ATOM 0 HA CYS B 107 20.398 23.037 0.343 1.00 0.00 H new ATOM 0 HB2 CYS B 107 21.692 24.278 -2.137 1.00 0.00 H new ATOM 0 HB3 CYS B 107 20.487 25.079 -1.148 1.00 0.00 H new ATOM 436 N GLY B 108 18.360 23.095 -1.186 1.00 0.00 N ATOM 437 CA GLY B 108 17.131 23.023 -1.996 1.00 0.00 C ATOM 438 C GLY B 108 16.791 21.621 -2.513 1.00 0.00 C ATOM 439 O GLY B 108 16.845 20.635 -1.774 1.00 0.00 O ATOM 0 H GLY B 108 18.215 23.557 -0.288 1.00 0.00 H new ATOM 0 HA2 GLY B 108 16.296 23.389 -1.399 1.00 0.00 H new ATOM 0 HA3 GLY B 108 17.232 23.696 -2.848 1.00 0.00 H new ATOM 443 N SER B 109 16.480 21.515 -3.808 1.00 0.00 N ATOM 444 CA SER B 109 16.179 20.244 -4.485 1.00 0.00 C ATOM 445 C SER B 109 17.314 19.216 -4.385 1.00 0.00 C ATOM 446 O SER B 109 17.044 18.015 -4.341 1.00 0.00 O ATOM 447 CB SER B 109 15.879 20.493 -5.970 1.00 0.00 C ATOM 448 OG SER B 109 14.841 21.450 -6.121 1.00 0.00 O ATOM 0 H SER B 109 16.429 22.323 -4.429 1.00 0.00 H new ATOM 0 HA SER B 109 15.310 19.831 -3.972 1.00 0.00 H new ATOM 0 HB2 SER B 109 16.780 20.844 -6.474 1.00 0.00 H new ATOM 0 HB3 SER B 109 15.590 19.558 -6.449 1.00 0.00 H new ATOM 0 HG SER B 109 14.666 21.596 -7.074 1.00 0.00 H new ATOM 454 N HIS B 110 18.577 19.649 -4.286 1.00 0.00 N ATOM 455 CA HIS B 110 19.723 18.749 -4.124 1.00 0.00 C ATOM 456 C HIS B 110 19.826 18.161 -2.705 1.00 0.00 C ATOM 457 O HIS B 110 20.297 17.032 -2.544 1.00 0.00 O ATOM 458 CB HIS B 110 21.005 19.499 -4.513 1.00 0.00 C ATOM 459 CG HIS B 110 22.110 18.593 -4.987 1.00 0.00 C ATOM 460 ND1 HIS B 110 22.411 17.335 -4.518 1.00 0.00 N ATOM 461 CD2 HIS B 110 22.976 18.865 -6.009 1.00 0.00 C ATOM 462 CE1 HIS B 110 23.446 16.859 -5.234 1.00 0.00 C ATOM 463 NE2 HIS B 110 23.831 17.762 -6.156 1.00 0.00 N ATOM 0 H HIS B 110 18.832 20.636 -4.316 1.00 0.00 H new ATOM 0 HA HIS B 110 19.580 17.895 -4.786 1.00 0.00 H new ATOM 0 HB2 HIS B 110 20.772 20.217 -5.299 1.00 0.00 H new ATOM 0 HB3 HIS B 110 21.357 20.070 -3.654 1.00 0.00 H new ATOM 0 HD1 HIS B 110 21.933 16.848 -3.760 1.00 0.00 H new ATOM 0 HD2 HIS B 110 22.998 19.769 -6.599 1.00 0.00 H new ATOM 0 HE1 HIS B 110 23.903 15.891 -5.090 1.00 0.00 H new ATOM 471 N LEU B 111 19.336 18.879 -1.687 1.00 0.00 N ATOM 472 CA LEU B 111 19.194 18.356 -0.324 1.00 0.00 C ATOM 473 C LEU B 111 18.078 17.300 -0.280 1.00 0.00 C ATOM 474 O LEU B 111 18.283 16.218 0.264 1.00 0.00 O ATOM 475 CB LEU B 111 18.976 19.535 0.650 1.00 0.00 C ATOM 476 CG LEU B 111 18.972 19.231 2.164 1.00 0.00 C ATOM 477 CD1 LEU B 111 17.654 18.626 2.665 1.00 0.00 C ATOM 478 CD2 LEU B 111 20.120 18.321 2.589 1.00 0.00 C ATOM 0 H LEU B 111 19.025 19.845 -1.787 1.00 0.00 H new ATOM 0 HA LEU B 111 20.103 17.845 -0.005 1.00 0.00 H new ATOM 0 HB2 LEU B 111 19.754 20.274 0.460 1.00 0.00 H new ATOM 0 HB3 LEU B 111 18.024 20.003 0.400 1.00 0.00 H new ATOM 0 HG LEU B 111 19.100 20.210 2.627 1.00 0.00 H new ATOM 0 HD11 LEU B 111 17.724 18.439 3.737 1.00 0.00 H new ATOM 0 HD12 LEU B 111 16.837 19.321 2.471 1.00 0.00 H new ATOM 0 HD13 LEU B 111 17.463 17.688 2.144 1.00 0.00 H new ATOM 0 HD21 LEU B 111 20.065 18.143 3.663 1.00 0.00 H new ATOM 0 HD22 LEU B 111 20.046 17.371 2.059 1.00 0.00 H new ATOM 0 HD23 LEU B 111 21.070 18.798 2.349 1.00 0.00 H new ATOM 490 N VAL B 112 16.938 17.564 -0.932 1.00 0.00 N ATOM 491 CA VAL B 112 15.850 16.578 -1.094 1.00 0.00 C ATOM 492 C VAL B 112 16.330 15.332 -1.847 1.00 0.00 C ATOM 493 O VAL B 112 16.079 14.212 -1.408 1.00 0.00 O ATOM 494 CB VAL B 112 14.627 17.200 -1.796 1.00 0.00 C ATOM 495 CG1 VAL B 112 13.501 16.179 -1.995 1.00 0.00 C ATOM 496 CG2 VAL B 112 14.070 18.377 -0.985 1.00 0.00 C ATOM 0 H VAL B 112 16.740 18.466 -1.364 1.00 0.00 H new ATOM 0 HA VAL B 112 15.544 16.270 -0.094 1.00 0.00 H new ATOM 0 HB VAL B 112 14.974 17.545 -2.770 1.00 0.00 H new ATOM 0 HG11 VAL B 112 12.659 16.659 -2.493 1.00 0.00 H new ATOM 0 HG12 VAL B 112 13.863 15.353 -2.608 1.00 0.00 H new ATOM 0 HG13 VAL B 112 13.180 15.798 -1.026 1.00 0.00 H new ATOM 0 HG21 VAL B 112 13.208 18.799 -1.501 1.00 0.00 H new ATOM 0 HG22 VAL B 112 13.767 18.028 0.002 1.00 0.00 H new ATOM 0 HG23 VAL B 112 14.839 19.142 -0.879 1.00 0.00 H new ATOM 506 N GLU B 113 17.091 15.504 -2.932 1.00 0.00 N ATOM 507 CA GLU B 113 17.711 14.403 -3.677 1.00 0.00 C ATOM 508 C GLU B 113 18.694 13.596 -2.808 1.00 0.00 C ATOM 509 O GLU B 113 18.760 12.373 -2.931 1.00 0.00 O ATOM 510 CB GLU B 113 18.389 14.953 -4.944 1.00 0.00 C ATOM 511 CG GLU B 113 18.890 13.843 -5.876 1.00 0.00 C ATOM 512 CD GLU B 113 19.374 14.422 -7.219 1.00 0.00 C ATOM 513 OE1 GLU B 113 18.538 14.621 -8.135 1.00 0.00 O ATOM 514 OE2 GLU B 113 20.596 14.664 -7.381 1.00 0.00 O ATOM 0 H GLU B 113 17.297 16.423 -3.323 1.00 0.00 H new ATOM 0 HA GLU B 113 16.928 13.706 -3.974 1.00 0.00 H new ATOM 0 HB2 GLU B 113 17.683 15.584 -5.484 1.00 0.00 H new ATOM 0 HB3 GLU B 113 19.228 15.587 -4.656 1.00 0.00 H new ATOM 0 HG2 GLU B 113 19.705 13.301 -5.396 1.00 0.00 H new ATOM 0 HG3 GLU B 113 18.090 13.124 -6.054 1.00 0.00 H new ATOM 521 N ALA B 114 19.400 14.239 -1.872 1.00 0.00 N ATOM 522 CA ALA B 114 20.271 13.553 -0.921 1.00 0.00 C ATOM 523 C ALA B 114 19.483 12.663 0.061 1.00 0.00 C ATOM 524 O ALA B 114 19.903 11.533 0.313 1.00 0.00 O ATOM 525 CB ALA B 114 21.153 14.588 -0.219 1.00 0.00 C ATOM 0 H ALA B 114 19.381 15.252 -1.755 1.00 0.00 H new ATOM 0 HA ALA B 114 20.917 12.861 -1.462 1.00 0.00 H new ATOM 0 HB1 ALA B 114 21.807 14.085 0.493 1.00 0.00 H new ATOM 0 HB2 ALA B 114 21.757 15.113 -0.959 1.00 0.00 H new ATOM 0 HB3 ALA B 114 20.524 15.304 0.309 1.00 0.00 H new ATOM 531 N LEU B 115 18.311 13.094 0.553 1.00 0.00 N ATOM 532 CA LEU B 115 17.399 12.206 1.309 1.00 0.00 C ATOM 533 C LEU B 115 17.016 11.006 0.441 1.00 0.00 C ATOM 534 O LEU B 115 17.142 9.858 0.856 1.00 0.00 O ATOM 535 CB LEU B 115 16.083 12.896 1.735 1.00 0.00 C ATOM 536 CG LEU B 115 16.199 14.307 2.311 1.00 0.00 C ATOM 537 CD1 LEU B 115 14.825 14.810 2.750 1.00 0.00 C ATOM 538 CD2 LEU B 115 17.135 14.349 3.511 1.00 0.00 C ATOM 0 H LEU B 115 17.969 14.049 0.444 1.00 0.00 H new ATOM 0 HA LEU B 115 17.943 11.913 2.207 1.00 0.00 H new ATOM 0 HB2 LEU B 115 15.425 12.937 0.867 1.00 0.00 H new ATOM 0 HB3 LEU B 115 15.594 12.265 2.477 1.00 0.00 H new ATOM 0 HG LEU B 115 16.605 14.944 1.525 1.00 0.00 H new ATOM 0 HD11 LEU B 115 14.919 15.816 3.159 1.00 0.00 H new ATOM 0 HD12 LEU B 115 14.153 14.829 1.892 1.00 0.00 H new ATOM 0 HD13 LEU B 115 14.421 14.145 3.513 1.00 0.00 H new ATOM 0 HD21 LEU B 115 17.192 15.368 3.893 1.00 0.00 H new ATOM 0 HD22 LEU B 115 16.755 13.690 4.292 1.00 0.00 H new ATOM 0 HD23 LEU B 115 18.129 14.019 3.209 1.00 0.00 H new ATOM 550 N TYR B 116 16.616 11.279 -0.798 1.00 0.00 N ATOM 551 CA TYR B 116 16.182 10.260 -1.763 1.00 0.00 C ATOM 552 C TYR B 116 17.289 9.298 -2.248 1.00 0.00 C ATOM 553 O TYR B 116 16.975 8.286 -2.876 1.00 0.00 O ATOM 554 CB TYR B 116 15.459 10.950 -2.927 1.00 0.00 C ATOM 555 CG TYR B 116 13.954 11.012 -2.744 1.00 0.00 C ATOM 556 CD1 TYR B 116 13.164 9.909 -3.128 1.00 0.00 C ATOM 557 CD2 TYR B 116 13.342 12.149 -2.182 1.00 0.00 C ATOM 558 CE1 TYR B 116 11.765 9.951 -2.971 1.00 0.00 C ATOM 559 CE2 TYR B 116 11.943 12.190 -2.020 1.00 0.00 C ATOM 560 CZ TYR B 116 11.148 11.091 -2.414 1.00 0.00 C ATOM 561 OH TYR B 116 9.795 11.136 -2.269 1.00 0.00 O ATOM 0 H TYR B 116 16.582 12.228 -1.170 1.00 0.00 H new ATOM 0 HA TYR B 116 15.495 9.599 -1.235 1.00 0.00 H new ATOM 0 HB2 TYR B 116 15.847 11.963 -3.038 1.00 0.00 H new ATOM 0 HB3 TYR B 116 15.684 10.419 -3.852 1.00 0.00 H new ATOM 0 HD1 TYR B 116 13.633 9.029 -3.544 1.00 0.00 H new ATOM 0 HD2 TYR B 116 13.946 12.990 -1.875 1.00 0.00 H new ATOM 0 HE1 TYR B 116 11.163 9.108 -3.278 1.00 0.00 H new ATOM 0 HE2 TYR B 116 11.477 13.065 -1.593 1.00 0.00 H new ATOM 0 HH TYR B 116 9.537 11.992 -1.868 1.00 0.00 H new ATOM 571 N LEU B 117 18.561 9.560 -1.917 1.00 0.00 N ATOM 572 CA LEU B 117 19.701 8.672 -2.181 1.00 0.00 C ATOM 573 C LEU B 117 20.249 7.989 -0.918 1.00 0.00 C ATOM 574 O LEU B 117 20.670 6.832 -0.978 1.00 0.00 O ATOM 575 CB LEU B 117 20.799 9.484 -2.892 1.00 0.00 C ATOM 576 CG LEU B 117 20.475 9.880 -4.347 1.00 0.00 C ATOM 577 CD1 LEU B 117 21.535 10.860 -4.852 1.00 0.00 C ATOM 578 CD2 LEU B 117 20.473 8.668 -5.284 1.00 0.00 C ATOM 0 H LEU B 117 18.833 10.422 -1.444 1.00 0.00 H new ATOM 0 HA LEU B 117 19.354 7.859 -2.819 1.00 0.00 H new ATOM 0 HB2 LEU B 117 20.989 10.391 -2.318 1.00 0.00 H new ATOM 0 HB3 LEU B 117 21.721 8.903 -2.886 1.00 0.00 H new ATOM 0 HG LEU B 117 19.482 10.328 -4.349 1.00 0.00 H new ATOM 0 HD11 LEU B 117 21.309 11.142 -5.880 1.00 0.00 H new ATOM 0 HD12 LEU B 117 21.536 11.750 -4.223 1.00 0.00 H new ATOM 0 HD13 LEU B 117 22.516 10.387 -4.813 1.00 0.00 H new ATOM 0 HD21 LEU B 117 20.240 8.993 -6.298 1.00 0.00 H new ATOM 0 HD22 LEU B 117 21.455 8.196 -5.270 1.00 0.00 H new ATOM 0 HD23 LEU B 117 19.722 7.952 -4.951 1.00 0.00 H new ATOM 590 N VAL B 118 20.237 8.681 0.226 1.00 0.00 N ATOM 591 CA VAL B 118 20.817 8.197 1.498 1.00 0.00 C ATOM 592 C VAL B 118 19.781 7.469 2.363 1.00 0.00 C ATOM 593 O VAL B 118 20.082 6.440 2.969 1.00 0.00 O ATOM 594 CB VAL B 118 21.475 9.367 2.263 1.00 0.00 C ATOM 595 CG1 VAL B 118 22.020 8.930 3.623 1.00 0.00 C ATOM 596 CG2 VAL B 118 22.645 9.939 1.448 1.00 0.00 C ATOM 0 H VAL B 118 19.819 9.608 0.303 1.00 0.00 H new ATOM 0 HA VAL B 118 21.588 7.465 1.258 1.00 0.00 H new ATOM 0 HB VAL B 118 20.700 10.118 2.415 1.00 0.00 H new ATOM 0 HG11 VAL B 118 22.473 9.785 4.125 1.00 0.00 H new ATOM 0 HG12 VAL B 118 21.205 8.541 4.234 1.00 0.00 H new ATOM 0 HG13 VAL B 118 22.771 8.152 3.481 1.00 0.00 H new ATOM 0 HG21 VAL B 118 23.102 10.763 1.996 1.00 0.00 H new ATOM 0 HG22 VAL B 118 23.388 9.159 1.281 1.00 0.00 H new ATOM 0 HG23 VAL B 118 22.277 10.302 0.488 1.00 0.00 H new ATOM 606 N CYS B 119 18.548 7.976 2.379 1.00 0.00 N ATOM 607 CA CYS B 119 17.394 7.375 3.048 1.00 0.00 C ATOM 608 C CYS B 119 16.478 6.613 2.063 1.00 0.00 C ATOM 609 O CYS B 119 15.826 5.638 2.448 1.00 0.00 O ATOM 610 CB CYS B 119 16.655 8.488 3.803 1.00 0.00 C ATOM 611 SG CYS B 119 15.371 7.904 4.934 1.00 0.00 S ATOM 0 H CYS B 119 18.317 8.851 1.908 1.00 0.00 H new ATOM 0 HA CYS B 119 17.730 6.618 3.757 1.00 0.00 H new ATOM 0 HB2 CYS B 119 17.382 9.070 4.369 1.00 0.00 H new ATOM 0 HB3 CYS B 119 16.202 9.163 3.077 1.00 0.00 H new