USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 222 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 6 HIS : no HD1:sc= -0.756 K(o=-1.9,f=-1.4) USER MOD Set 1.2: A 14 HIS : no HD1:sc= -0.207 X(o=-1.9,f=-2.2) USER MOD Set 1.3: B 6 HIS : no HD1:sc= -0.0429 X(o=-1.9,f=-1.6) USER MOD Set 1.4: B 14 HIS : no HE2:sc= -0.894 X(o=-1.9,f=-1.4) USER MOD Single : A 1 ASP N :NH3+ -122:sc= 0.0963 (180deg=-0.0989) USER MOD Single : A 8 SER OG : rot 180:sc= 0.0965 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 164:sc= -0.0688 (180deg=-0.372) USER MOD Single : B 1 ASP N :NH3+ -145:sc= 0.221 (180deg=0.0106) USER MOD Single : B 8 SER OG : rot 10:sc= 0.335 USER MOD Single : B 15 GLN : amide:sc=-0.00558 X(o=-0.0056,f=0) USER MOD Single : B 16 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0164) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 31.286 12.990 22.559 1.00 0.00 N ATOM 8 CA ASP A 1 30.012 12.945 21.831 1.00 0.00 C ATOM 9 C ASP A 1 28.898 13.701 22.585 1.00 0.00 C ATOM 10 O ASP A 1 29.123 14.238 23.672 1.00 0.00 O ATOM 11 CB ASP A 1 29.624 11.508 21.420 1.00 0.00 C ATOM 12 CG ASP A 1 30.686 10.872 20.522 1.00 0.00 C ATOM 13 OD1 ASP A 1 30.658 11.160 19.306 1.00 0.00 O ATOM 14 OD2 ASP A 1 31.524 10.115 21.060 1.00 0.00 O ATOM 0 H1 ASP A 1 32.016 13.420 21.956 1.00 0.00 H new ATOM 0 H2 ASP A 1 31.172 13.558 23.423 1.00 0.00 H new ATOM 0 H3 ASP A 1 31.574 12.024 22.815 1.00 0.00 H new ATOM 0 HA ASP A 1 30.150 13.481 20.892 1.00 0.00 H new ATOM 0 HB2 ASP A 1 29.489 10.898 22.313 1.00 0.00 H new ATOM 0 HB3 ASP A 1 28.668 11.524 20.898 1.00 0.00 H new ATOM 19 N ALA A 2 27.694 13.762 21.994 1.00 0.00 N ATOM 20 CA ALA A 2 26.579 14.554 22.515 1.00 0.00 C ATOM 21 C ALA A 2 25.200 14.120 22.004 1.00 0.00 C ATOM 22 O ALA A 2 24.206 14.551 22.583 1.00 0.00 O ATOM 23 CB ALA A 2 26.820 16.029 22.166 1.00 0.00 C ATOM 0 H ALA A 2 27.470 13.258 21.136 1.00 0.00 H new ATOM 0 HA ALA A 2 26.556 14.393 23.593 1.00 0.00 H new ATOM 0 HB1 ALA A 2 25.997 16.633 22.548 1.00 0.00 H new ATOM 0 HB2 ALA A 2 27.754 16.362 22.618 1.00 0.00 H new ATOM 0 HB3 ALA A 2 26.881 16.142 21.084 1.00 0.00 H new ATOM 29 N GLU A 3 25.120 13.301 20.942 1.00 0.00 N ATOM 30 CA GLU A 3 23.873 13.008 20.228 1.00 0.00 C ATOM 31 C GLU A 3 22.954 12.027 20.974 1.00 0.00 C ATOM 32 O GLU A 3 21.780 11.905 20.626 1.00 0.00 O ATOM 33 CB GLU A 3 24.138 12.511 18.795 1.00 0.00 C ATOM 34 CG GLU A 3 25.132 13.363 17.988 1.00 0.00 C ATOM 35 CD GLU A 3 26.539 12.765 18.008 1.00 0.00 C ATOM 36 OE1 GLU A 3 27.221 12.937 19.040 1.00 0.00 O ATOM 37 OE2 GLU A 3 26.907 12.130 16.997 1.00 0.00 O ATOM 0 H GLU A 3 25.931 12.820 20.553 1.00 0.00 H new ATOM 0 HA GLU A 3 23.343 13.959 20.176 1.00 0.00 H new ATOM 0 HB2 GLU A 3 24.514 11.489 18.844 1.00 0.00 H new ATOM 0 HB3 GLU A 3 23.191 12.477 18.257 1.00 0.00 H new ATOM 0 HG2 GLU A 3 24.787 13.446 16.957 1.00 0.00 H new ATOM 0 HG3 GLU A 3 25.160 14.373 18.397 1.00 0.00 H new ATOM 44 N PHE A 4 23.463 11.376 22.030 1.00 0.00 N ATOM 45 CA PHE A 4 22.668 10.648 23.016 1.00 0.00 C ATOM 46 C PHE A 4 21.696 11.580 23.768 1.00 0.00 C ATOM 47 O PHE A 4 20.704 11.102 24.315 1.00 0.00 O ATOM 48 CB PHE A 4 23.625 9.933 23.989 1.00 0.00 C ATOM 49 CG PHE A 4 24.770 10.787 24.516 1.00 0.00 C ATOM 50 CD1 PHE A 4 24.536 11.780 25.487 1.00 0.00 C ATOM 51 CD2 PHE A 4 26.071 10.609 24.007 1.00 0.00 C ATOM 52 CE1 PHE A 4 25.589 12.599 25.929 1.00 0.00 C ATOM 53 CE2 PHE A 4 27.127 11.411 24.469 1.00 0.00 C ATOM 54 CZ PHE A 4 26.888 12.411 25.426 1.00 0.00 C ATOM 0 H PHE A 4 24.464 11.343 22.222 1.00 0.00 H new ATOM 0 HA PHE A 4 22.050 9.911 22.503 1.00 0.00 H new ATOM 0 HB2 PHE A 4 23.047 9.565 24.837 1.00 0.00 H new ATOM 0 HB3 PHE A 4 24.044 9.061 23.486 1.00 0.00 H new ATOM 0 HD1 PHE A 4 23.544 11.912 25.893 1.00 0.00 H new ATOM 0 HD2 PHE A 4 26.257 9.853 23.259 1.00 0.00 H new ATOM 0 HE1 PHE A 4 25.400 13.374 26.657 1.00 0.00 H new ATOM 0 HE2 PHE A 4 28.126 11.259 24.087 1.00 0.00 H new ATOM 0 HZ PHE A 4 27.699 13.033 25.774 1.00 0.00 H new ATOM 64 N GLY A 5 21.973 12.894 23.766 1.00 0.00 N ATOM 65 CA GLY A 5 21.134 13.954 24.307 1.00 0.00 C ATOM 66 C GLY A 5 21.018 15.155 23.364 1.00 0.00 C ATOM 67 O GLY A 5 20.775 16.260 23.843 1.00 0.00 O ATOM 0 H GLY A 5 22.837 13.256 23.363 1.00 0.00 H new ATOM 0 HA2 GLY A 5 20.139 13.557 24.508 1.00 0.00 H new ATOM 0 HA3 GLY A 5 21.544 14.285 25.261 1.00 0.00 H new ATOM 71 N HIS A 6 21.178 14.950 22.046 1.00 0.00 N ATOM 72 CA HIS A 6 21.002 15.970 21.017 1.00 0.00 C ATOM 73 C HIS A 6 20.490 15.306 19.731 1.00 0.00 C ATOM 74 O HIS A 6 21.187 14.511 19.103 1.00 0.00 O ATOM 75 CB HIS A 6 22.314 16.750 20.795 1.00 0.00 C ATOM 76 CG HIS A 6 22.278 17.652 19.588 1.00 0.00 C ATOM 77 ND1 HIS A 6 21.873 18.992 19.575 1.00 0.00 N ATOM 78 CD2 HIS A 6 22.577 17.257 18.315 1.00 0.00 C ATOM 79 CE1 HIS A 6 21.932 19.351 18.279 1.00 0.00 C ATOM 80 NE2 HIS A 6 22.346 18.337 17.506 1.00 0.00 N ATOM 0 H HIS A 6 21.441 14.042 21.664 1.00 0.00 H new ATOM 0 HA HIS A 6 20.259 16.699 21.339 1.00 0.00 H new ATOM 0 HB2 HIS A 6 22.526 17.349 21.681 1.00 0.00 H new ATOM 0 HB3 HIS A 6 23.135 16.041 20.685 1.00 0.00 H new ATOM 0 HD2 HIS A 6 22.927 16.283 18.007 1.00 0.00 H new ATOM 0 HE1 HIS A 6 21.678 20.333 17.908 1.00 0.00 H new ATOM 0 HE2 HIS A 6 22.467 18.365 16.494 1.00 0.00 H new ATOM 88 N ASP A 7 19.269 15.679 19.334 1.00 0.00 N ATOM 89 CA ASP A 7 18.603 15.225 18.113 1.00 0.00 C ATOM 90 C ASP A 7 18.489 16.343 17.066 1.00 0.00 C ATOM 91 O ASP A 7 18.405 16.046 15.877 1.00 0.00 O ATOM 92 CB ASP A 7 17.196 14.727 18.477 1.00 0.00 C ATOM 93 CG ASP A 7 16.287 15.841 19.004 1.00 0.00 C ATOM 94 OD1 ASP A 7 16.510 16.280 20.154 1.00 0.00 O ATOM 95 OD2 ASP A 7 15.392 16.256 18.238 1.00 0.00 O ATOM 0 H ASP A 7 18.698 16.329 19.875 1.00 0.00 H new ATOM 0 HA ASP A 7 19.202 14.426 17.677 1.00 0.00 H new ATOM 0 HB2 ASP A 7 16.737 14.276 17.597 1.00 0.00 H new ATOM 0 HB3 ASP A 7 17.277 13.944 19.231 1.00 0.00 H new ATOM 100 N SER A 8 18.468 17.607 17.515 1.00 0.00 N ATOM 101 CA SER A 8 18.173 18.819 16.750 1.00 0.00 C ATOM 102 C SER A 8 18.374 20.041 17.677 1.00 0.00 C ATOM 103 O SER A 8 19.087 19.925 18.672 1.00 0.00 O ATOM 104 CB SER A 8 16.757 18.729 16.149 1.00 0.00 C ATOM 105 OG SER A 8 16.569 19.715 15.158 1.00 0.00 O ATOM 0 H SER A 8 18.672 17.820 18.492 1.00 0.00 H new ATOM 0 HA SER A 8 18.852 18.931 15.904 1.00 0.00 H new ATOM 0 HB2 SER A 8 16.602 17.740 15.718 1.00 0.00 H new ATOM 0 HB3 SER A 8 16.014 18.853 16.937 1.00 0.00 H new ATOM 0 HG SER A 8 15.664 19.639 14.789 1.00 0.00 H new ATOM 111 N GLY A 9 17.777 21.208 17.381 1.00 0.00 N ATOM 112 CA GLY A 9 17.884 22.409 18.216 1.00 0.00 C ATOM 113 C GLY A 9 18.279 23.683 17.460 1.00 0.00 C ATOM 114 O GLY A 9 18.986 24.507 18.035 1.00 0.00 O ATOM 0 H GLY A 9 17.203 21.342 16.548 1.00 0.00 H new ATOM 0 HA2 GLY A 9 16.927 22.578 18.710 1.00 0.00 H new ATOM 0 HA3 GLY A 9 18.619 22.226 19.000 1.00 0.00 H new ATOM 118 N PHE A 10 17.856 23.845 16.197 1.00 0.00 N ATOM 119 CA PHE A 10 18.253 24.963 15.331 1.00 0.00 C ATOM 120 C PHE A 10 17.292 26.167 15.369 1.00 0.00 C ATOM 121 O PHE A 10 17.709 27.272 15.030 1.00 0.00 O ATOM 122 CB PHE A 10 18.411 24.445 13.893 1.00 0.00 C ATOM 123 CG PHE A 10 17.187 23.776 13.290 1.00 0.00 C ATOM 124 CD1 PHE A 10 16.138 24.550 12.756 1.00 0.00 C ATOM 125 CD2 PHE A 10 17.108 22.371 13.246 1.00 0.00 C ATOM 126 CE1 PHE A 10 15.012 23.922 12.196 1.00 0.00 C ATOM 127 CE2 PHE A 10 15.985 21.745 12.679 1.00 0.00 C ATOM 128 CZ PHE A 10 14.938 22.519 12.156 1.00 0.00 C ATOM 0 H PHE A 10 17.218 23.192 15.742 1.00 0.00 H new ATOM 0 HA PHE A 10 19.200 25.342 15.716 1.00 0.00 H new ATOM 0 HB2 PHE A 10 18.695 25.282 13.255 1.00 0.00 H new ATOM 0 HB3 PHE A 10 19.237 23.734 13.872 1.00 0.00 H new ATOM 0 HD1 PHE A 10 16.199 25.628 12.777 1.00 0.00 H new ATOM 0 HD2 PHE A 10 17.912 21.773 13.649 1.00 0.00 H new ATOM 0 HE1 PHE A 10 14.204 24.517 11.797 1.00 0.00 H new ATOM 0 HE2 PHE A 10 15.928 20.667 12.646 1.00 0.00 H new ATOM 0 HZ PHE A 10 14.075 22.036 11.722 1.00 0.00 H new ATOM 138 N GLU A 11 16.034 25.956 15.785 1.00 0.00 N ATOM 139 CA GLU A 11 14.962 26.948 15.918 1.00 0.00 C ATOM 140 C GLU A 11 13.821 26.243 16.650 1.00 0.00 C ATOM 141 O GLU A 11 13.513 26.597 17.789 1.00 0.00 O ATOM 142 CB GLU A 11 14.512 27.493 14.548 1.00 0.00 C ATOM 143 CG GLU A 11 13.396 28.543 14.683 1.00 0.00 C ATOM 144 CD GLU A 11 12.845 28.935 13.316 1.00 0.00 C ATOM 145 OE1 GLU A 11 12.058 28.136 12.774 1.00 0.00 O ATOM 146 OE2 GLU A 11 13.227 30.029 12.836 1.00 0.00 O ATOM 0 H GLU A 11 15.720 25.024 16.055 1.00 0.00 H new ATOM 0 HA GLU A 11 15.304 27.820 16.475 1.00 0.00 H new ATOM 0 HB2 GLU A 11 15.366 27.936 14.036 1.00 0.00 H new ATOM 0 HB3 GLU A 11 14.161 26.668 13.928 1.00 0.00 H new ATOM 0 HG2 GLU A 11 12.592 28.146 15.303 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.783 29.427 15.190 1.00 0.00 H new ATOM 153 N VAL A 12 13.294 25.166 16.047 1.00 0.00 N ATOM 154 CA VAL A 12 12.728 24.069 16.823 1.00 0.00 C ATOM 155 C VAL A 12 13.841 23.539 17.728 1.00 0.00 C ATOM 156 O VAL A 12 14.982 23.372 17.298 1.00 0.00 O ATOM 157 CB VAL A 12 12.125 22.964 15.925 1.00 0.00 C ATOM 158 CG1 VAL A 12 13.172 22.223 15.080 1.00 0.00 C ATOM 159 CG2 VAL A 12 11.327 21.954 16.766 1.00 0.00 C ATOM 0 H VAL A 12 13.251 25.038 15.036 1.00 0.00 H new ATOM 0 HA VAL A 12 11.891 24.425 17.424 1.00 0.00 H new ATOM 0 HB VAL A 12 11.460 23.475 15.229 1.00 0.00 H new ATOM 0 HG11 VAL A 12 12.679 21.462 14.475 1.00 0.00 H new ATOM 0 HG12 VAL A 12 13.681 22.932 14.427 1.00 0.00 H new ATOM 0 HG13 VAL A 12 13.900 21.748 15.737 1.00 0.00 H new ATOM 0 HG21 VAL A 12 10.912 21.185 16.114 1.00 0.00 H new ATOM 0 HG22 VAL A 12 11.986 21.490 17.500 1.00 0.00 H new ATOM 0 HG23 VAL A 12 10.517 22.470 17.281 1.00 0.00 H new ATOM 169 N ARG A 13 13.488 23.295 18.988 1.00 0.00 N ATOM 170 CA ARG A 13 14.386 22.787 20.011 1.00 0.00 C ATOM 171 C ARG A 13 14.645 21.286 19.817 1.00 0.00 C ATOM 172 O ARG A 13 14.271 20.696 18.801 1.00 0.00 O ATOM 173 CB ARG A 13 13.762 23.153 21.370 1.00 0.00 C ATOM 174 CG ARG A 13 14.227 24.557 21.771 1.00 0.00 C ATOM 175 CD ARG A 13 13.504 25.081 23.012 1.00 0.00 C ATOM 176 NE ARG A 13 12.154 25.554 22.685 1.00 0.00 N ATOM 177 CZ ARG A 13 11.158 25.743 23.565 1.00 0.00 C ATOM 178 NH1 ARG A 13 11.302 25.479 24.868 1.00 0.00 N ATOM 179 NH2 ARG A 13 9.990 26.215 23.129 1.00 0.00 N ATOM 0 H ARG A 13 12.540 23.451 19.331 1.00 0.00 H new ATOM 0 HA ARG A 13 15.376 23.239 19.950 1.00 0.00 H new ATOM 0 HB2 ARG A 13 12.674 23.121 21.306 1.00 0.00 H new ATOM 0 HB3 ARG A 13 14.058 22.428 22.128 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.300 24.541 21.960 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.060 25.243 20.940 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.443 24.291 23.760 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.079 25.895 23.454 1.00 0.00 H new ATOM 0 HE ARG A 13 11.955 25.757 21.705 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.190 25.122 25.221 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.524 25.634 25.509 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.863 26.427 22.139 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.223 26.364 23.785 1.00 0.00 H new ATOM 193 N HIS A 14 15.287 20.663 20.808 1.00 0.00 N ATOM 194 CA HIS A 14 15.340 19.218 20.950 1.00 0.00 C ATOM 195 C HIS A 14 13.915 18.665 21.010 1.00 0.00 C ATOM 196 O HIS A 14 13.048 19.239 21.675 1.00 0.00 O ATOM 197 CB HIS A 14 16.064 18.832 22.248 1.00 0.00 C ATOM 198 CG HIS A 14 17.549 19.085 22.300 1.00 0.00 C ATOM 199 ND1 HIS A 14 18.419 18.483 23.177 1.00 0.00 N ATOM 200 CD2 HIS A 14 18.289 19.950 21.538 1.00 0.00 C ATOM 201 CE1 HIS A 14 19.645 18.969 22.938 1.00 0.00 C ATOM 202 NE2 HIS A 14 19.626 19.854 21.931 1.00 0.00 N ATOM 0 H HIS A 14 15.790 21.162 21.542 1.00 0.00 H new ATOM 0 HA HIS A 14 15.878 18.804 20.097 1.00 0.00 H new ATOM 0 HB2 HIS A 14 15.598 19.374 23.071 1.00 0.00 H new ATOM 0 HB3 HIS A 14 15.894 17.771 22.429 1.00 0.00 H new ATOM 0 HD2 HIS A 14 17.904 20.597 20.764 1.00 0.00 H new ATOM 0 HE1 HIS A 14 20.532 18.685 23.485 1.00 0.00 H new ATOM 0 HE2 HIS A 14 20.422 20.353 21.534 1.00 0.00 H new ATOM 210 N GLN A 15 13.704 17.532 20.337 1.00 0.00 N ATOM 211 CA GLN A 15 12.446 16.799 20.317 1.00 0.00 C ATOM 212 C GLN A 15 12.626 15.352 20.808 1.00 0.00 C ATOM 213 O GLN A 15 11.620 14.657 20.955 1.00 0.00 O ATOM 214 CB GLN A 15 11.824 16.857 18.908 1.00 0.00 C ATOM 215 CG GLN A 15 11.584 18.304 18.437 1.00 0.00 C ATOM 216 CD GLN A 15 10.557 18.396 17.309 1.00 0.00 C ATOM 217 OE1 GLN A 15 9.414 18.784 17.536 1.00 0.00 O ATOM 218 NE2 GLN A 15 10.949 18.045 16.085 1.00 0.00 N ATOM 0 H GLN A 15 14.430 17.089 19.774 1.00 0.00 H new ATOM 0 HA GLN A 15 11.756 17.277 21.012 1.00 0.00 H new ATOM 0 HB2 GLN A 15 12.482 16.351 18.201 1.00 0.00 H new ATOM 0 HB3 GLN A 15 10.878 16.315 18.908 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.245 18.905 19.281 1.00 0.00 H new ATOM 0 HG3 GLN A 15 12.528 18.733 18.099 1.00 0.00 H new ATOM 0 HE21 GLN A 15 11.905 17.727 15.927 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.293 18.095 15.306 1.00 0.00 H new ATOM 227 N LYS A 16 13.862 14.909 21.118 1.00 0.00 N ATOM 228 CA LYS A 16 14.108 13.650 21.820 1.00 0.00 C ATOM 229 C LYS A 16 15.470 13.614 22.534 1.00 0.00 C ATOM 230 O LYS A 16 15.517 13.466 23.752 1.00 0.00 O ATOM 231 CB LYS A 16 13.929 12.453 20.865 1.00 0.00 C ATOM 232 CG LYS A 16 13.515 11.226 21.685 1.00 0.00 C ATOM 233 CD LYS A 16 13.172 10.021 20.803 1.00 0.00 C ATOM 234 CE LYS A 16 12.601 8.864 21.635 1.00 0.00 C ATOM 235 NZ LYS A 16 11.352 9.230 22.329 1.00 0.00 N ATOM 0 H LYS A 16 14.713 15.421 20.885 1.00 0.00 H new ATOM 0 HA LYS A 16 13.361 13.574 22.610 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.171 12.679 20.114 1.00 0.00 H new ATOM 0 HB3 LYS A 16 14.858 12.254 20.331 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.324 10.957 22.364 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.652 11.479 22.301 1.00 0.00 H new ATOM 0 HD2 LYS A 16 12.448 10.318 20.044 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.066 9.687 20.277 1.00 0.00 H new ATOM 0 HE2 LYS A 16 12.414 8.010 20.984 1.00 0.00 H new ATOM 0 HE3 LYS A 16 13.342 8.549 22.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.866 8.367 22.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 11.574 9.826 23.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.734 9.755 21.678 1.00 0.00 H new ATOM 259 N ASP B 1 30.024 13.378 17.157 1.00 0.00 N ATOM 260 CA ASP B 1 29.791 14.493 18.082 1.00 0.00 C ATOM 261 C ASP B 1 28.710 15.463 17.563 1.00 0.00 C ATOM 262 O ASP B 1 28.278 15.391 16.411 1.00 0.00 O ATOM 263 CB ASP B 1 31.118 15.183 18.478 1.00 0.00 C ATOM 264 CG ASP B 1 30.973 16.220 19.599 1.00 0.00 C ATOM 265 OD1 ASP B 1 30.307 15.924 20.615 1.00 0.00 O ATOM 266 OD2 ASP B 1 31.512 17.330 19.413 1.00 0.00 O ATOM 0 H1 ASP B 1 30.239 12.517 17.699 1.00 0.00 H new ATOM 0 H2 ASP B 1 29.173 13.221 16.581 1.00 0.00 H new ATOM 0 H3 ASP B 1 30.826 13.605 16.535 1.00 0.00 H new ATOM 0 HA ASP B 1 29.381 14.084 19.005 1.00 0.00 H new ATOM 0 HB2 ASP B 1 31.832 14.421 18.792 1.00 0.00 H new ATOM 0 HB3 ASP B 1 31.538 15.671 17.598 1.00 0.00 H new ATOM 271 N ALA B 2 28.285 16.390 18.434 1.00 0.00 N ATOM 272 CA ALA B 2 27.436 17.527 18.101 1.00 0.00 C ATOM 273 C ALA B 2 27.688 18.747 19.001 1.00 0.00 C ATOM 274 O ALA B 2 27.146 19.804 18.684 1.00 0.00 O ATOM 275 CB ALA B 2 25.965 17.107 18.156 1.00 0.00 C ATOM 0 H ALA B 2 28.536 16.361 19.422 1.00 0.00 H new ATOM 0 HA ALA B 2 27.692 17.838 17.088 1.00 0.00 H new ATOM 0 HB1 ALA B 2 25.334 17.960 17.906 1.00 0.00 H new ATOM 0 HB2 ALA B 2 25.789 16.304 17.441 1.00 0.00 H new ATOM 0 HB3 ALA B 2 25.723 16.758 19.160 1.00 0.00 H new ATOM 281 N GLU B 3 28.489 18.636 20.081 1.00 0.00 N ATOM 282 CA GLU B 3 28.698 19.707 21.067 1.00 0.00 C ATOM 283 C GLU B 3 29.433 20.935 20.497 1.00 0.00 C ATOM 284 O GLU B 3 29.375 22.005 21.096 1.00 0.00 O ATOM 285 CB GLU B 3 29.385 19.148 22.328 1.00 0.00 C ATOM 286 CG GLU B 3 29.158 20.062 23.551 1.00 0.00 C ATOM 287 CD GLU B 3 29.458 19.404 24.899 1.00 0.00 C ATOM 288 OE1 GLU B 3 28.952 18.283 25.132 1.00 0.00 O ATOM 289 OE2 GLU B 3 30.159 20.054 25.705 1.00 0.00 O ATOM 0 H GLU B 3 29.014 17.787 20.292 1.00 0.00 H new ATOM 0 HA GLU B 3 27.712 20.078 21.347 1.00 0.00 H new ATOM 0 HB2 GLU B 3 28.999 18.151 22.541 1.00 0.00 H new ATOM 0 HB3 GLU B 3 30.454 19.044 22.145 1.00 0.00 H new ATOM 0 HG2 GLU B 3 29.783 20.949 23.447 1.00 0.00 H new ATOM 0 HG3 GLU B 3 28.122 20.400 23.549 1.00 0.00 H new ATOM 296 N PHE B 4 30.057 20.813 19.316 1.00 0.00 N ATOM 297 CA PHE B 4 30.587 21.936 18.543 1.00 0.00 C ATOM 298 C PHE B 4 29.512 22.968 18.169 1.00 0.00 C ATOM 299 O PHE B 4 29.832 24.147 18.021 1.00 0.00 O ATOM 300 CB PHE B 4 31.257 21.394 17.273 1.00 0.00 C ATOM 301 CG PHE B 4 30.444 20.408 16.446 1.00 0.00 C ATOM 302 CD1 PHE B 4 29.509 20.853 15.491 1.00 0.00 C ATOM 303 CD2 PHE B 4 30.660 19.029 16.604 1.00 0.00 C ATOM 304 CE1 PHE B 4 28.805 19.921 14.706 1.00 0.00 C ATOM 305 CE2 PHE B 4 30.001 18.102 15.788 1.00 0.00 C ATOM 306 CZ PHE B 4 29.060 18.545 14.845 1.00 0.00 C ATOM 0 H PHE B 4 30.208 19.910 18.866 1.00 0.00 H new ATOM 0 HA PHE B 4 31.311 22.456 19.171 1.00 0.00 H new ATOM 0 HB2 PHE B 4 31.518 22.240 16.637 1.00 0.00 H new ATOM 0 HB3 PHE B 4 32.191 20.911 17.559 1.00 0.00 H new ATOM 0 HD1 PHE B 4 29.332 21.910 15.361 1.00 0.00 H new ATOM 0 HD2 PHE B 4 31.343 18.680 17.364 1.00 0.00 H new ATOM 0 HE1 PHE B 4 28.067 20.263 13.995 1.00 0.00 H new ATOM 0 HE2 PHE B 4 30.216 17.048 15.884 1.00 0.00 H new ATOM 0 HZ PHE B 4 28.534 17.831 14.228 1.00 0.00 H new ATOM 316 N GLY B 5 28.256 22.525 18.021 1.00 0.00 N ATOM 317 CA GLY B 5 27.095 23.347 17.708 1.00 0.00 C ATOM 318 C GLY B 5 25.954 23.199 18.718 1.00 0.00 C ATOM 319 O GLY B 5 24.897 23.779 18.489 1.00 0.00 O ATOM 0 H GLY B 5 28.018 21.538 18.122 1.00 0.00 H new ATOM 0 HA2 GLY B 5 27.400 24.393 17.667 1.00 0.00 H new ATOM 0 HA3 GLY B 5 26.729 23.082 16.716 1.00 0.00 H new ATOM 323 N HIS B 6 26.151 22.431 19.801 1.00 0.00 N ATOM 324 CA HIS B 6 25.181 22.196 20.867 1.00 0.00 C ATOM 325 C HIS B 6 25.732 22.740 22.187 1.00 0.00 C ATOM 326 O HIS B 6 26.838 22.402 22.598 1.00 0.00 O ATOM 327 CB HIS B 6 24.843 20.692 20.941 1.00 0.00 C ATOM 328 CG HIS B 6 24.315 20.207 22.268 1.00 0.00 C ATOM 329 ND1 HIS B 6 22.975 20.197 22.658 1.00 0.00 N ATOM 330 CD2 HIS B 6 25.079 19.710 23.284 1.00 0.00 C ATOM 331 CE1 HIS B 6 22.980 19.720 23.916 1.00 0.00 C ATOM 332 NE2 HIS B 6 24.225 19.420 24.317 1.00 0.00 N ATOM 0 H HIS B 6 27.030 21.939 19.959 1.00 0.00 H new ATOM 0 HA HIS B 6 24.251 22.725 20.659 1.00 0.00 H new ATOM 0 HB2 HIS B 6 24.105 20.466 20.172 1.00 0.00 H new ATOM 0 HB3 HIS B 6 25.741 20.124 20.698 1.00 0.00 H new ATOM 0 HD2 HIS B 6 26.150 19.572 23.276 1.00 0.00 H new ATOM 0 HE1 HIS B 6 22.096 19.595 24.524 1.00 0.00 H new ATOM 0 HE2 HIS B 6 24.489 19.044 25.227 1.00 0.00 H new ATOM 340 N ASP B 7 24.910 23.556 22.855 1.00 0.00 N ATOM 341 CA ASP B 7 25.176 24.116 24.177 1.00 0.00 C ATOM 342 C ASP B 7 24.079 23.719 25.173 1.00 0.00 C ATOM 343 O ASP B 7 24.392 23.426 26.325 1.00 0.00 O ATOM 344 CB ASP B 7 25.304 25.644 24.069 1.00 0.00 C ATOM 345 CG ASP B 7 24.068 26.335 23.480 1.00 0.00 C ATOM 346 OD1 ASP B 7 23.962 26.364 22.235 1.00 0.00 O ATOM 347 OD2 ASP B 7 23.236 26.822 24.278 1.00 0.00 O ATOM 0 H ASP B 7 24.012 23.853 22.474 1.00 0.00 H new ATOM 0 HA ASP B 7 26.115 23.710 24.553 1.00 0.00 H new ATOM 0 HB2 ASP B 7 25.498 26.053 25.061 1.00 0.00 H new ATOM 0 HB3 ASP B 7 26.170 25.883 23.451 1.00 0.00 H new ATOM 352 N SER B 8 22.818 23.666 24.712 1.00 0.00 N ATOM 353 CA SER B 8 21.631 23.307 25.486 1.00 0.00 C ATOM 354 C SER B 8 20.550 22.818 24.505 1.00 0.00 C ATOM 355 O SER B 8 20.818 21.886 23.751 1.00 0.00 O ATOM 356 CB SER B 8 21.163 24.484 26.359 1.00 0.00 C ATOM 357 OG SER B 8 22.053 24.774 27.413 1.00 0.00 O ATOM 0 H SER B 8 22.594 23.884 23.741 1.00 0.00 H new ATOM 0 HA SER B 8 21.857 22.500 26.183 1.00 0.00 H new ATOM 0 HB2 SER B 8 21.047 25.370 25.734 1.00 0.00 H new ATOM 0 HB3 SER B 8 20.181 24.255 26.772 1.00 0.00 H new ATOM 0 HG SER B 8 22.882 24.267 27.290 1.00 0.00 H new ATOM 363 N GLY B 9 19.352 23.428 24.476 1.00 0.00 N ATOM 364 CA GLY B 9 18.313 23.143 23.485 1.00 0.00 C ATOM 365 C GLY B 9 17.078 22.428 24.033 1.00 0.00 C ATOM 366 O GLY B 9 16.253 22.012 23.229 1.00 0.00 O ATOM 0 H GLY B 9 19.080 24.142 25.152 1.00 0.00 H new ATOM 0 HA2 GLY B 9 17.999 24.082 23.030 1.00 0.00 H new ATOM 0 HA3 GLY B 9 18.746 22.533 22.692 1.00 0.00 H new ATOM 370 N PHE B 10 16.930 22.286 25.357 1.00 0.00 N ATOM 371 CA PHE B 10 15.816 21.593 26.007 1.00 0.00 C ATOM 372 C PHE B 10 14.724 22.600 26.405 1.00 0.00 C ATOM 373 O PHE B 10 13.832 22.814 25.588 1.00 0.00 O ATOM 374 CB PHE B 10 16.316 20.665 27.132 1.00 0.00 C ATOM 375 CG PHE B 10 17.717 20.953 27.637 1.00 0.00 C ATOM 376 CD1 PHE B 10 18.836 20.497 26.911 1.00 0.00 C ATOM 377 CD2 PHE B 10 17.902 21.730 28.791 1.00 0.00 C ATOM 378 CE1 PHE B 10 20.129 20.833 27.336 1.00 0.00 C ATOM 379 CE2 PHE B 10 19.199 22.061 29.220 1.00 0.00 C ATOM 380 CZ PHE B 10 20.312 21.612 28.491 1.00 0.00 C ATOM 0 H PHE B 10 17.604 22.663 26.023 1.00 0.00 H new ATOM 0 HA PHE B 10 15.332 20.914 25.305 1.00 0.00 H new ATOM 0 HB2 PHE B 10 15.624 20.734 27.971 1.00 0.00 H new ATOM 0 HB3 PHE B 10 16.281 19.636 26.774 1.00 0.00 H new ATOM 0 HD1 PHE B 10 18.697 19.890 26.029 1.00 0.00 H new ATOM 0 HD2 PHE B 10 17.045 22.075 29.351 1.00 0.00 H new ATOM 0 HE1 PHE B 10 20.986 20.492 26.774 1.00 0.00 H new ATOM 0 HE2 PHE B 10 19.339 22.659 30.108 1.00 0.00 H new ATOM 0 HZ PHE B 10 21.309 21.866 28.818 1.00 0.00 H new ATOM 390 N GLU B 11 14.759 23.227 27.598 1.00 0.00 N ATOM 391 CA GLU B 11 13.794 24.287 27.938 1.00 0.00 C ATOM 392 C GLU B 11 14.234 25.637 27.348 1.00 0.00 C ATOM 393 O GLU B 11 13.419 26.351 26.766 1.00 0.00 O ATOM 394 CB GLU B 11 13.488 24.344 29.449 1.00 0.00 C ATOM 395 CG GLU B 11 14.507 25.025 30.377 1.00 0.00 C ATOM 396 CD GLU B 11 15.823 24.264 30.472 1.00 0.00 C ATOM 397 OE1 GLU B 11 15.849 23.252 31.202 1.00 0.00 O ATOM 398 OE2 GLU B 11 16.787 24.699 29.806 1.00 0.00 O ATOM 0 H GLU B 11 15.436 23.020 28.332 1.00 0.00 H new ATOM 0 HA GLU B 11 12.842 24.036 27.470 1.00 0.00 H new ATOM 0 HB2 GLU B 11 12.532 24.853 29.575 1.00 0.00 H new ATOM 0 HB3 GLU B 11 13.353 23.321 29.799 1.00 0.00 H new ATOM 0 HG2 GLU B 11 14.702 26.035 30.015 1.00 0.00 H new ATOM 0 HG3 GLU B 11 14.076 25.121 31.373 1.00 0.00 H new ATOM 405 N VAL B 12 15.535 25.937 27.427 1.00 0.00 N ATOM 406 CA VAL B 12 16.214 26.981 26.666 1.00 0.00 C ATOM 407 C VAL B 12 16.509 26.453 25.248 1.00 0.00 C ATOM 408 O VAL B 12 16.502 25.243 25.027 1.00 0.00 O ATOM 409 CB VAL B 12 17.484 27.393 27.450 1.00 0.00 C ATOM 410 CG1 VAL B 12 18.577 26.316 27.403 1.00 0.00 C ATOM 411 CG2 VAL B 12 18.068 28.723 26.962 1.00 0.00 C ATOM 0 H VAL B 12 16.167 25.435 28.051 1.00 0.00 H new ATOM 0 HA VAL B 12 15.599 27.873 26.544 1.00 0.00 H new ATOM 0 HB VAL B 12 17.155 27.513 28.482 1.00 0.00 H new ATOM 0 HG11 VAL B 12 19.446 26.654 27.968 1.00 0.00 H new ATOM 0 HG12 VAL B 12 18.197 25.393 27.840 1.00 0.00 H new ATOM 0 HG13 VAL B 12 18.865 26.135 26.368 1.00 0.00 H new ATOM 0 HG21 VAL B 12 18.957 28.966 27.545 1.00 0.00 H new ATOM 0 HG22 VAL B 12 18.336 28.638 25.909 1.00 0.00 H new ATOM 0 HG23 VAL B 12 17.327 29.513 27.085 1.00 0.00 H new ATOM 421 N ARG B 13 16.797 27.342 24.288 1.00 0.00 N ATOM 422 CA ARG B 13 17.301 26.962 22.965 1.00 0.00 C ATOM 423 C ARG B 13 18.819 26.720 22.996 1.00 0.00 C ATOM 424 O ARG B 13 19.475 26.934 24.012 1.00 0.00 O ATOM 425 CB ARG B 13 16.942 28.046 21.931 1.00 0.00 C ATOM 426 CG ARG B 13 15.429 28.164 21.718 1.00 0.00 C ATOM 427 CD ARG B 13 15.116 28.995 20.471 1.00 0.00 C ATOM 428 NE ARG B 13 13.674 28.992 20.185 1.00 0.00 N ATOM 429 CZ ARG B 13 13.115 29.351 19.018 1.00 0.00 C ATOM 430 NH1 ARG B 13 13.851 29.796 17.994 1.00 0.00 N ATOM 431 NH2 ARG B 13 11.790 29.262 18.873 1.00 0.00 N ATOM 0 H ARG B 13 16.686 28.349 24.409 1.00 0.00 H new ATOM 0 HA ARG B 13 16.824 26.026 22.673 1.00 0.00 H new ATOM 0 HB2 ARG B 13 17.337 29.007 22.262 1.00 0.00 H new ATOM 0 HB3 ARG B 13 17.424 27.814 20.981 1.00 0.00 H new ATOM 0 HG2 ARG B 13 14.993 27.170 21.616 1.00 0.00 H new ATOM 0 HG3 ARG B 13 14.970 28.625 22.592 1.00 0.00 H new ATOM 0 HD2 ARG B 13 15.460 30.019 20.616 1.00 0.00 H new ATOM 0 HD3 ARG B 13 15.661 28.594 19.616 1.00 0.00 H new ATOM 0 HE ARG B 13 13.048 28.693 20.933 1.00 0.00 H new ATOM 0 HH11 ARG B 13 14.864 29.870 18.088 1.00 0.00 H new ATOM 0 HH12 ARG B 13 13.399 30.062 17.119 1.00 0.00 H new ATOM 0 HH21 ARG B 13 11.214 28.924 19.644 1.00 0.00 H new ATOM 0 HH22 ARG B 13 11.354 29.532 17.991 1.00 0.00 H new ATOM 445 N HIS B 14 19.392 26.337 21.846 1.00 0.00 N ATOM 446 CA HIS B 14 20.785 26.663 21.554 1.00 0.00 C ATOM 447 C HIS B 14 20.894 28.193 21.483 1.00 0.00 C ATOM 448 O HIS B 14 20.077 28.819 20.804 1.00 0.00 O ATOM 449 CB HIS B 14 21.213 26.071 20.203 1.00 0.00 C ATOM 450 CG HIS B 14 21.392 24.576 20.114 1.00 0.00 C ATOM 451 ND1 HIS B 14 22.030 23.936 19.083 1.00 0.00 N ATOM 452 CD2 HIS B 14 20.991 23.606 20.993 1.00 0.00 C ATOM 453 CE1 HIS B 14 22.033 22.623 19.347 1.00 0.00 C ATOM 454 NE2 HIS B 14 21.405 22.358 20.505 1.00 0.00 N ATOM 0 H HIS B 14 18.916 25.808 21.115 1.00 0.00 H new ATOM 0 HA HIS B 14 21.430 26.249 22.329 1.00 0.00 H new ATOM 0 HB2 HIS B 14 20.472 26.364 19.459 1.00 0.00 H new ATOM 0 HB3 HIS B 14 22.155 26.539 19.916 1.00 0.00 H new ATOM 0 HD1 HIS B 14 22.432 24.382 18.259 1.00 0.00 H new ATOM 0 HD2 HIS B 14 20.446 23.774 21.910 1.00 0.00 H new ATOM 0 HE1 HIS B 14 22.482 21.874 18.711 1.00 0.00 H new ATOM 462 N GLN B 15 21.883 28.791 22.165 1.00 0.00 N ATOM 463 CA GLN B 15 22.053 30.248 22.232 1.00 0.00 C ATOM 464 C GLN B 15 23.372 30.712 22.872 1.00 0.00 C ATOM 465 O GLN B 15 23.739 31.871 22.674 1.00 0.00 O ATOM 466 CB GLN B 15 20.863 30.916 22.950 1.00 0.00 C ATOM 467 CG GLN B 15 20.616 30.391 24.371 1.00 0.00 C ATOM 468 CD GLN B 15 19.535 31.206 25.075 1.00 0.00 C ATOM 469 OE1 GLN B 15 19.811 32.003 25.965 1.00 0.00 O ATOM 470 NE2 GLN B 15 18.283 31.024 24.666 1.00 0.00 N ATOM 0 H GLN B 15 22.590 28.274 22.688 1.00 0.00 H new ATOM 0 HA GLN B 15 22.090 30.568 21.191 1.00 0.00 H new ATOM 0 HB2 GLN B 15 21.037 31.991 22.996 1.00 0.00 H new ATOM 0 HB3 GLN B 15 19.962 30.764 22.356 1.00 0.00 H new ATOM 0 HG2 GLN B 15 20.317 29.344 24.329 1.00 0.00 H new ATOM 0 HG3 GLN B 15 21.542 30.435 24.945 1.00 0.00 H new ATOM 0 HE21 GLN B 15 18.081 30.354 23.923 1.00 0.00 H new ATOM 0 HE22 GLN B 15 17.524 31.554 25.095 1.00 0.00 H new ATOM 479 N LYS B 16 24.085 29.856 23.622 1.00 0.00 N ATOM 480 CA LYS B 16 25.349 30.232 24.261 1.00 0.00 C ATOM 481 C LYS B 16 26.477 30.316 23.226 1.00 0.00 C ATOM 482 O LYS B 16 26.517 29.554 22.262 1.00 0.00 O ATOM 483 CB LYS B 16 25.730 29.245 25.374 1.00 0.00 C ATOM 484 CG LYS B 16 24.711 29.216 26.519 1.00 0.00 C ATOM 485 CD LYS B 16 25.125 28.237 27.626 1.00 0.00 C ATOM 486 CE LYS B 16 24.018 28.107 28.675 1.00 0.00 C ATOM 487 NZ LYS B 16 23.796 29.359 29.417 1.00 0.00 N ATOM 0 H LYS B 16 23.801 28.892 23.799 1.00 0.00 H new ATOM 0 HA LYS B 16 25.208 31.215 24.711 1.00 0.00 H new ATOM 0 HB2 LYS B 16 25.822 28.245 24.950 1.00 0.00 H new ATOM 0 HB3 LYS B 16 26.709 29.514 25.772 1.00 0.00 H new ATOM 0 HG2 LYS B 16 24.607 30.217 26.939 1.00 0.00 H new ATOM 0 HG3 LYS B 16 23.734 28.931 26.129 1.00 0.00 H new ATOM 0 HD2 LYS B 16 25.339 27.260 27.193 1.00 0.00 H new ATOM 0 HD3 LYS B 16 26.043 28.584 28.100 1.00 0.00 H new ATOM 0 HE2 LYS B 16 23.091 27.809 28.185 1.00 0.00 H new ATOM 0 HE3 LYS B 16 24.277 27.314 29.376 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 23.098 29.197 30.171 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 24.692 29.677 29.838 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 23.440 30.089 28.767 1.00 0.00 H new