USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 204 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 26 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -3.91! C(o=-3.9!,f=-3.8!) USER MOD Set 2.1: A 15 CYS SG : rot 149:sc= -2.62 USER MOD Set 2.2: A 18 CYS SG : rot 180:sc= 0.0266 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.94 K(o=-9.8,f=-15!) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -5.24! C(o=-9.8!,f=-9.7!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N ARG A 11 15.344 -1.278 0.459 1.00 0.00 N ATOM 100 CA ARG A 11 15.181 -0.001 -0.225 1.00 0.00 C ATOM 101 C ARG A 11 15.513 1.161 0.707 1.00 0.00 C ATOM 102 O ARG A 11 15.496 1.031 1.931 1.00 0.00 O ATOM 103 CB ARG A 11 13.751 0.143 -0.749 1.00 0.00 C ATOM 104 CG ARG A 11 13.563 -0.387 -2.161 1.00 0.00 C ATOM 105 CD ARG A 11 13.480 -1.905 -2.179 1.00 0.00 C ATOM 106 NE ARG A 11 13.678 -2.447 -3.521 1.00 0.00 N ATOM 107 CZ ARG A 11 12.714 -2.530 -4.430 1.00 0.00 C ATOM 108 NH1 ARG A 11 11.490 -2.108 -4.143 1.00 0.00 N ATOM 109 NH2 ARG A 11 12.972 -3.036 -5.629 1.00 0.00 N ATOM 0 HA ARG A 11 15.873 0.022 -1.067 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.073 -0.385 -0.079 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.468 1.195 -0.725 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.654 0.033 -2.591 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.393 -0.059 -2.787 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.232 -2.317 -1.507 1.00 0.00 H new ATOM 0 HD3 ARG A 11 12.507 -2.220 -1.801 1.00 0.00 H new ATOM 0 HE ARG A 11 14.608 -2.780 -3.774 1.00 0.00 H new ATOM 0 HH11 ARG A 11 11.288 -1.719 -3.222 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.751 -2.173 -4.843 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.912 -3.362 -5.853 1.00 0.00 H new ATOM 0 HH22 ARG A 11 12.230 -3.099 -6.326 1.00 0.00 H new ATOM 123 N PRO A 12 15.821 2.325 0.115 1.00 0.00 N ATOM 124 CA PRO A 12 16.163 3.532 0.874 1.00 0.00 C ATOM 125 C PRO A 12 14.960 4.113 1.610 1.00 0.00 C ATOM 126 O PRO A 12 15.102 4.701 2.683 1.00 0.00 O ATOM 127 CB PRO A 12 16.649 4.503 -0.205 1.00 0.00 C ATOM 128 CG PRO A 12 15.980 4.046 -1.455 1.00 0.00 C ATOM 129 CD PRO A 12 15.861 2.552 -1.339 1.00 0.00 C ATOM 0 HA PRO A 12 16.902 3.331 1.650 1.00 0.00 H new ATOM 0 HB2 PRO A 12 16.378 5.531 0.036 1.00 0.00 H new ATOM 0 HB3 PRO A 12 17.734 4.474 -0.304 1.00 0.00 H new ATOM 0 HG2 PRO A 12 14.999 4.508 -1.564 1.00 0.00 H new ATOM 0 HG3 PRO A 12 16.563 4.324 -2.333 1.00 0.00 H new ATOM 0 HD2 PRO A 12 14.960 2.181 -1.828 1.00 0.00 H new ATOM 0 HD3 PRO A 12 16.707 2.044 -1.802 1.00 0.00 H new ATOM 137 N PHE A 13 13.778 3.945 1.029 1.00 0.00 N ATOM 138 CA PHE A 13 12.550 4.453 1.630 1.00 0.00 C ATOM 139 C PHE A 13 11.551 3.324 1.864 1.00 0.00 C ATOM 140 O PHE A 13 11.714 2.218 1.348 1.00 0.00 O ATOM 141 CB PHE A 13 11.925 5.525 0.735 1.00 0.00 C ATOM 142 CG PHE A 13 12.698 6.813 0.713 1.00 0.00 C ATOM 143 CD1 PHE A 13 13.861 6.925 -0.031 1.00 0.00 C ATOM 144 CD2 PHE A 13 12.262 7.911 1.438 1.00 0.00 C ATOM 145 CE1 PHE A 13 14.575 8.109 -0.053 1.00 0.00 C ATOM 146 CE2 PHE A 13 12.971 9.097 1.418 1.00 0.00 C ATOM 147 CZ PHE A 13 14.129 9.196 0.673 1.00 0.00 C ATOM 0 H PHE A 13 13.644 3.460 0.142 1.00 0.00 H new ATOM 0 HA PHE A 13 12.803 4.896 2.593 1.00 0.00 H new ATOM 0 HB2 PHE A 13 11.849 5.139 -0.281 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.910 5.726 1.077 1.00 0.00 H new ATOM 0 HD1 PHE A 13 14.214 6.078 -0.600 1.00 0.00 H new ATOM 0 HD2 PHE A 13 11.358 7.839 2.025 1.00 0.00 H new ATOM 0 HE1 PHE A 13 15.480 8.184 -0.637 1.00 0.00 H new ATOM 0 HE2 PHE A 13 12.619 9.946 1.985 1.00 0.00 H new ATOM 0 HZ PHE A 13 14.685 10.122 0.658 1.00 0.00 H new ATOM 157 N LYS A 14 10.516 3.611 2.646 1.00 0.00 N ATOM 158 CA LYS A 14 9.489 2.621 2.950 1.00 0.00 C ATOM 159 C LYS A 14 8.165 3.299 3.290 1.00 0.00 C ATOM 160 O LYS A 14 8.136 4.463 3.688 1.00 0.00 O ATOM 161 CB LYS A 14 9.934 1.734 4.114 1.00 0.00 C ATOM 162 CG LYS A 14 9.027 0.539 4.349 1.00 0.00 C ATOM 163 CD LYS A 14 9.298 -0.111 5.696 1.00 0.00 C ATOM 164 CE LYS A 14 8.650 -1.483 5.794 1.00 0.00 C ATOM 165 NZ LYS A 14 9.495 -2.541 5.173 1.00 0.00 N ATOM 0 H LYS A 14 10.366 4.521 3.081 1.00 0.00 H new ATOM 0 HA LYS A 14 9.344 2.001 2.065 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.947 1.379 3.923 1.00 0.00 H new ATOM 0 HB3 LYS A 14 9.973 2.334 5.023 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.985 0.857 4.300 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.175 -0.193 3.555 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.374 -0.204 5.846 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.919 0.529 6.493 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.474 -1.727 6.842 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.677 -1.461 5.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.019 -3.461 5.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.643 -2.322 4.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.414 -2.580 5.657 1.00 0.00 H new ATOM 179 N CYS A 15 7.071 2.562 3.131 1.00 0.00 N ATOM 180 CA CYS A 15 5.743 3.090 3.422 1.00 0.00 C ATOM 181 C CYS A 15 5.272 2.645 4.804 1.00 0.00 C ATOM 182 O CYS A 15 5.579 1.541 5.249 1.00 0.00 O ATOM 183 CB CYS A 15 4.744 2.632 2.358 1.00 0.00 C ATOM 184 SG CYS A 15 3.000 2.887 2.817 1.00 0.00 S ATOM 0 H CYS A 15 7.078 1.597 2.802 1.00 0.00 H new ATOM 0 HA CYS A 15 5.801 4.178 3.410 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.946 3.167 1.430 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.904 1.573 2.156 1.00 0.00 H new ATOM 0 HG CYS A 15 2.298 3.111 1.746 1.00 0.00 H new ATOM 189 N ASN A 16 4.523 3.514 5.475 1.00 0.00 N ATOM 190 CA ASN A 16 4.009 3.212 6.806 1.00 0.00 C ATOM 191 C ASN A 16 2.586 2.667 6.728 1.00 0.00 C ATOM 192 O ASN A 16 2.152 1.912 7.598 1.00 0.00 O ATOM 193 CB ASN A 16 4.041 4.464 7.685 1.00 0.00 C ATOM 194 CG ASN A 16 5.443 5.014 7.857 1.00 0.00 C ATOM 195 OD1 ASN A 16 6.227 4.505 8.659 1.00 0.00 O ATOM 196 ND2 ASN A 16 5.766 6.058 7.103 1.00 0.00 N ATOM 0 H ASN A 16 4.259 4.433 5.119 1.00 0.00 H new ATOM 0 HA ASN A 16 4.648 2.449 7.251 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.405 5.231 7.244 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.624 4.228 8.664 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.696 6.471 7.175 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.084 6.447 6.452 1.00 0.00 H new ATOM 203 N GLU A 17 1.866 3.056 5.681 1.00 0.00 N ATOM 204 CA GLU A 17 0.492 2.607 5.490 1.00 0.00 C ATOM 205 C GLU A 17 0.420 1.083 5.436 1.00 0.00 C ATOM 206 O GLU A 17 -0.285 0.455 6.226 1.00 0.00 O ATOM 207 CB GLU A 17 -0.090 3.201 4.206 1.00 0.00 C ATOM 208 CG GLU A 17 0.088 4.707 4.097 1.00 0.00 C ATOM 209 CD GLU A 17 -0.876 5.473 4.982 1.00 0.00 C ATOM 210 OE1 GLU A 17 -1.993 4.967 5.218 1.00 0.00 O ATOM 211 OE2 GLU A 17 -0.514 6.578 5.438 1.00 0.00 O ATOM 0 H GLU A 17 2.211 3.681 4.952 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.096 2.952 6.340 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.384 2.724 3.348 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.153 2.965 4.155 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.111 4.969 4.368 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.055 5.012 3.060 1.00 0.00 H new ATOM 218 N CYS A 18 1.154 0.495 4.497 1.00 0.00 N ATOM 219 CA CYS A 18 1.175 -0.954 4.338 1.00 0.00 C ATOM 220 C CYS A 18 2.581 -1.505 4.553 1.00 0.00 C ATOM 221 O CYS A 18 2.764 -2.526 5.215 1.00 0.00 O ATOM 222 CB CYS A 18 0.671 -1.341 2.946 1.00 0.00 C ATOM 223 SG CYS A 18 1.678 -0.680 1.580 1.00 0.00 S ATOM 0 H CYS A 18 1.742 1.000 3.834 1.00 0.00 H new ATOM 0 HA CYS A 18 0.516 -1.387 5.090 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.644 -2.428 2.870 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.354 -0.988 2.831 1.00 0.00 H new ATOM 0 HG CYS A 18 1.174 -1.063 0.445 1.00 0.00 H new ATOM 228 N GLY A 19 3.572 -0.821 3.989 1.00 0.00 N ATOM 229 CA GLY A 19 4.949 -1.257 4.131 1.00 0.00 C ATOM 230 C GLY A 19 5.663 -1.365 2.798 1.00 0.00 C ATOM 231 O GLY A 19 6.703 -2.017 2.693 1.00 0.00 O ATOM 0 H GLY A 19 3.446 0.027 3.436 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.485 -0.556 4.771 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.971 -2.225 4.631 1.00 0.00 H new ATOM 235 N LYS A 20 5.105 -0.726 1.776 1.00 0.00 N ATOM 236 CA LYS A 20 5.693 -0.753 0.443 1.00 0.00 C ATOM 237 C LYS A 20 7.088 -0.136 0.451 1.00 0.00 C ATOM 238 O LYS A 20 7.436 0.623 1.355 1.00 0.00 O ATOM 239 CB LYS A 20 4.799 -0.003 -0.548 1.00 0.00 C ATOM 240 CG LYS A 20 5.245 -0.139 -1.993 1.00 0.00 C ATOM 241 CD LYS A 20 5.018 -1.547 -2.517 1.00 0.00 C ATOM 242 CE LYS A 20 3.561 -1.776 -2.888 1.00 0.00 C ATOM 243 NZ LYS A 20 3.378 -3.032 -3.667 1.00 0.00 N ATOM 0 H LYS A 20 4.245 -0.182 1.846 1.00 0.00 H new ATOM 0 HA LYS A 20 5.776 -1.794 0.132 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.778 -0.373 -0.455 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.781 1.053 -0.280 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.699 0.573 -2.612 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.302 0.114 -2.074 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.648 -1.717 -3.390 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.320 -2.271 -1.760 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.958 -1.820 -1.981 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.198 -0.930 -3.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.372 -3.152 -3.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.933 -2.980 -4.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.701 -3.842 -3.100 1.00 0.00 H new ATOM 257 N GLY A 21 7.883 -0.466 -0.562 1.00 0.00 N ATOM 258 CA GLY A 21 9.231 0.065 -0.652 1.00 0.00 C ATOM 259 C GLY A 21 9.576 0.537 -2.051 1.00 0.00 C ATOM 260 O GLY A 21 9.153 -0.064 -3.038 1.00 0.00 O ATOM 0 H GLY A 21 7.618 -1.092 -1.322 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.338 0.896 0.045 1.00 0.00 H new ATOM 0 HA3 GLY A 21 9.942 -0.702 -0.345 1.00 0.00 H new ATOM 264 N PHE A 22 10.346 1.616 -2.136 1.00 0.00 N ATOM 265 CA PHE A 22 10.746 2.170 -3.425 1.00 0.00 C ATOM 266 C PHE A 22 12.198 2.637 -3.389 1.00 0.00 C ATOM 267 O PHE A 22 12.795 2.762 -2.321 1.00 0.00 O ATOM 268 CB PHE A 22 9.832 3.336 -3.808 1.00 0.00 C ATOM 269 CG PHE A 22 8.376 2.968 -3.850 1.00 0.00 C ATOM 270 CD1 PHE A 22 7.661 2.783 -2.677 1.00 0.00 C ATOM 271 CD2 PHE A 22 7.723 2.808 -5.061 1.00 0.00 C ATOM 272 CE1 PHE A 22 6.322 2.444 -2.713 1.00 0.00 C ATOM 273 CE2 PHE A 22 6.383 2.470 -5.103 1.00 0.00 C ATOM 274 CZ PHE A 22 5.682 2.288 -3.927 1.00 0.00 C ATOM 0 H PHE A 22 10.706 2.125 -1.328 1.00 0.00 H new ATOM 0 HA PHE A 22 10.654 1.384 -4.175 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.973 4.147 -3.094 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.131 3.716 -4.785 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.156 2.905 -1.725 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.267 2.949 -5.983 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.776 2.301 -1.792 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.885 2.349 -6.054 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.635 2.024 -3.957 1.00 0.00 H new ATOM 284 N GLY A 23 12.760 2.894 -4.566 1.00 0.00 N ATOM 285 CA GLY A 23 14.137 3.344 -4.649 1.00 0.00 C ATOM 286 C GLY A 23 14.267 4.846 -4.490 1.00 0.00 C ATOM 287 O GLY A 23 15.103 5.326 -3.725 1.00 0.00 O ATOM 0 H GLY A 23 12.286 2.798 -5.464 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.725 2.848 -3.877 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.556 3.046 -5.610 1.00 0.00 H new ATOM 291 N ARG A 24 13.439 5.590 -5.216 1.00 0.00 N ATOM 292 CA ARG A 24 13.467 7.046 -5.154 1.00 0.00 C ATOM 293 C ARG A 24 12.391 7.571 -4.208 1.00 0.00 C ATOM 294 O ARG A 24 11.356 6.933 -4.013 1.00 0.00 O ATOM 295 CB ARG A 24 13.267 7.641 -6.550 1.00 0.00 C ATOM 296 CG ARG A 24 14.375 7.284 -7.528 1.00 0.00 C ATOM 297 CD ARG A 24 13.956 7.551 -8.965 1.00 0.00 C ATOM 298 NE ARG A 24 13.828 8.979 -9.242 1.00 0.00 N ATOM 299 CZ ARG A 24 14.849 9.755 -9.589 1.00 0.00 C ATOM 300 NH1 ARG A 24 16.067 9.243 -9.701 1.00 0.00 N ATOM 301 NH2 ARG A 24 14.653 11.046 -9.824 1.00 0.00 N ATOM 0 H ARG A 24 12.741 5.208 -5.854 1.00 0.00 H new ATOM 0 HA ARG A 24 14.442 7.349 -4.772 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.314 7.294 -6.951 1.00 0.00 H new ATOM 0 HB3 ARG A 24 13.202 8.726 -6.468 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.268 7.863 -7.295 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.638 6.232 -7.414 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.689 7.115 -9.643 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.005 7.057 -9.163 1.00 0.00 H new ATOM 0 HE ARG A 24 12.904 9.404 -9.165 1.00 0.00 H new ATOM 0 HH11 ARG A 24 16.222 8.251 -9.521 1.00 0.00 H new ATOM 0 HH12 ARG A 24 16.849 9.841 -9.968 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.718 11.444 -9.738 1.00 0.00 H new ATOM 0 HH22 ARG A 24 15.438 11.641 -10.090 1.00 0.00 H new ATOM 315 N ARG A 25 12.644 8.737 -3.622 1.00 0.00 N ATOM 316 CA ARG A 25 11.698 9.347 -2.694 1.00 0.00 C ATOM 317 C ARG A 25 10.374 9.651 -3.389 1.00 0.00 C ATOM 318 O ARG A 25 9.317 9.187 -2.962 1.00 0.00 O ATOM 319 CB ARG A 25 12.284 10.631 -2.106 1.00 0.00 C ATOM 320 CG ARG A 25 11.693 11.009 -0.758 1.00 0.00 C ATOM 321 CD ARG A 25 10.341 11.686 -0.913 1.00 0.00 C ATOM 322 NE ARG A 25 10.470 13.124 -1.136 1.00 0.00 N ATOM 323 CZ ARG A 25 10.606 14.010 -0.156 1.00 0.00 C ATOM 324 NH1 ARG A 25 10.630 13.608 1.108 1.00 0.00 N ATOM 325 NH2 ARG A 25 10.718 15.302 -0.439 1.00 0.00 N ATOM 0 H ARG A 25 13.495 9.278 -3.773 1.00 0.00 H new ATOM 0 HA ARG A 25 11.511 8.638 -1.887 1.00 0.00 H new ATOM 0 HB2 ARG A 25 13.362 10.513 -2.000 1.00 0.00 H new ATOM 0 HB3 ARG A 25 12.120 11.449 -2.807 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.585 10.115 -0.143 1.00 0.00 H new ATOM 0 HG3 ARG A 25 12.377 11.676 -0.234 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.804 11.237 -1.749 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.743 11.510 -0.019 1.00 0.00 H new ATOM 0 HE ARG A 25 10.455 13.466 -2.097 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.544 12.616 1.329 1.00 0.00 H new ATOM 0 HH12 ARG A 25 10.735 14.291 1.858 1.00 0.00 H new ATOM 0 HH21 ARG A 25 10.700 15.615 -1.410 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.822 15.982 0.314 1.00 0.00 H new ATOM 339 N SER A 26 10.441 10.432 -4.463 1.00 0.00 N ATOM 340 CA SER A 26 9.247 10.802 -5.214 1.00 0.00 C ATOM 341 C SER A 26 8.478 9.560 -5.657 1.00 0.00 C ATOM 342 O SER A 26 7.249 9.574 -5.741 1.00 0.00 O ATOM 343 CB SER A 26 9.627 11.642 -6.435 1.00 0.00 C ATOM 344 OG SER A 26 10.362 10.876 -7.373 1.00 0.00 O ATOM 0 H SER A 26 11.309 10.820 -4.832 1.00 0.00 H new ATOM 0 HA SER A 26 8.605 11.393 -4.561 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.725 12.032 -6.907 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.219 12.501 -6.119 1.00 0.00 H new ATOM 0 HG SER A 26 10.591 11.435 -8.144 1.00 0.00 H new ATOM 350 N HIS A 27 9.210 8.488 -5.939 1.00 0.00 N ATOM 351 CA HIS A 27 8.598 7.237 -6.373 1.00 0.00 C ATOM 352 C HIS A 27 7.680 6.677 -5.291 1.00 0.00 C ATOM 353 O HIS A 27 6.623 6.118 -5.587 1.00 0.00 O ATOM 354 CB HIS A 27 9.676 6.211 -6.723 1.00 0.00 C ATOM 355 CG HIS A 27 10.224 6.366 -8.108 1.00 0.00 C ATOM 356 ND1 HIS A 27 10.825 5.336 -8.800 1.00 0.00 N ATOM 357 CD2 HIS A 27 10.257 7.440 -8.932 1.00 0.00 C ATOM 358 CE1 HIS A 27 11.205 5.770 -9.989 1.00 0.00 C ATOM 359 NE2 HIS A 27 10.872 7.043 -10.094 1.00 0.00 N ATOM 0 H HIS A 27 10.228 8.460 -5.875 1.00 0.00 H new ATOM 0 HA HIS A 27 8.001 7.443 -7.261 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.493 6.296 -6.006 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.261 5.209 -6.616 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.871 8.425 -8.716 1.00 0.00 H new ATOM 0 HE1 HIS A 27 11.703 5.183 -10.746 1.00 0.00 H new ATOM 0 HE2 HIS A 27 11.044 7.636 -10.906 1.00 0.00 H new ATOM 367 N LEU A 28 8.089 6.831 -4.036 1.00 0.00 N ATOM 368 CA LEU A 28 7.303 6.341 -2.909 1.00 0.00 C ATOM 369 C LEU A 28 6.206 7.333 -2.538 1.00 0.00 C ATOM 370 O LEU A 28 5.038 6.964 -2.413 1.00 0.00 O ATOM 371 CB LEU A 28 8.209 6.089 -1.702 1.00 0.00 C ATOM 372 CG LEU A 28 7.522 6.092 -0.336 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.692 4.831 -0.153 1.00 0.00 C ATOM 374 CD2 LEU A 28 8.551 6.222 0.778 1.00 0.00 C ATOM 0 H LEU A 28 8.961 7.291 -3.773 1.00 0.00 H new ATOM 0 HA LEU A 28 6.833 5.403 -3.205 1.00 0.00 H new ATOM 0 HB2 LEU A 28 8.701 5.126 -1.837 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.991 6.848 -1.695 1.00 0.00 H new ATOM 0 HG LEU A 28 6.854 6.952 -0.289 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.211 4.851 0.825 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.931 4.780 -0.931 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.339 3.956 -0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.044 6.222 1.743 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.244 5.382 0.733 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.102 7.155 0.657 1.00 0.00 H new ATOM 386 N ALA A 29 6.589 8.594 -2.365 1.00 0.00 N ATOM 387 CA ALA A 29 5.637 9.640 -2.013 1.00 0.00 C ATOM 388 C ALA A 29 4.305 9.434 -2.727 1.00 0.00 C ATOM 389 O ALA A 29 3.240 9.600 -2.135 1.00 0.00 O ATOM 390 CB ALA A 29 6.210 11.010 -2.346 1.00 0.00 C ATOM 0 H ALA A 29 7.552 8.916 -2.463 1.00 0.00 H new ATOM 0 HA ALA A 29 5.456 9.585 -0.940 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.488 11.781 -2.078 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.132 11.165 -1.785 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.421 11.066 -3.414 1.00 0.00 H new ATOM 396 N GLY A 30 4.374 9.071 -4.004 1.00 0.00 N ATOM 397 CA GLY A 30 3.166 8.849 -4.778 1.00 0.00 C ATOM 398 C GLY A 30 2.392 7.633 -4.309 1.00 0.00 C ATOM 399 O GLY A 30 1.161 7.629 -4.319 1.00 0.00 O ATOM 0 H GLY A 30 5.244 8.927 -4.516 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.528 9.730 -4.711 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.429 8.725 -5.829 1.00 0.00 H new ATOM 403 N HIS A 31 3.115 6.595 -3.898 1.00 0.00 N ATOM 404 CA HIS A 31 2.488 5.367 -3.424 1.00 0.00 C ATOM 405 C HIS A 31 1.545 5.652 -2.260 1.00 0.00 C ATOM 406 O HIS A 31 0.637 4.869 -1.976 1.00 0.00 O ATOM 407 CB HIS A 31 3.554 4.358 -2.996 1.00 0.00 C ATOM 408 CG HIS A 31 2.997 3.163 -2.286 1.00 0.00 C ATOM 409 ND1 HIS A 31 2.409 2.103 -2.943 1.00 0.00 N ATOM 410 CD2 HIS A 31 2.942 2.863 -0.967 1.00 0.00 C ATOM 411 CE1 HIS A 31 2.015 1.203 -2.059 1.00 0.00 C ATOM 412 NE2 HIS A 31 2.327 1.640 -0.853 1.00 0.00 N ATOM 0 H HIS A 31 4.135 6.581 -3.884 1.00 0.00 H new ATOM 0 HA HIS A 31 1.907 4.945 -4.244 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.101 4.024 -3.878 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.272 4.855 -2.344 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.313 3.472 -0.156 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.522 0.269 -2.285 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.141 1.149 0.022 1.00 0.00 H new ATOM 420 N LEU A 32 1.765 6.777 -1.589 1.00 0.00 N ATOM 421 CA LEU A 32 0.934 7.166 -0.454 1.00 0.00 C ATOM 422 C LEU A 32 -0.236 8.033 -0.908 1.00 0.00 C ATOM 423 O LEU A 32 -1.280 8.074 -0.257 1.00 0.00 O ATOM 424 CB LEU A 32 1.771 7.919 0.581 1.00 0.00 C ATOM 425 CG LEU A 32 2.976 7.167 1.147 1.00 0.00 C ATOM 426 CD1 LEU A 32 2.694 5.673 1.203 1.00 0.00 C ATOM 427 CD2 LEU A 32 4.218 7.446 0.313 1.00 0.00 C ATOM 0 H LEU A 32 2.511 7.436 -1.811 1.00 0.00 H new ATOM 0 HA LEU A 32 0.535 6.259 0.001 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.126 8.844 0.128 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.121 8.199 1.410 1.00 0.00 H new ATOM 0 HG LEU A 32 3.157 7.520 2.162 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.562 5.154 1.608 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.830 5.489 1.842 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.487 5.304 0.199 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.066 6.903 0.730 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.048 7.120 -0.713 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.431 8.515 0.324 1.00 0.00 H new ATOM 439 N ARG A 33 -0.054 8.724 -2.028 1.00 0.00 N ATOM 440 CA ARG A 33 -1.095 9.590 -2.570 1.00 0.00 C ATOM 441 C ARG A 33 -2.407 8.828 -2.728 1.00 0.00 C ATOM 442 O ARG A 33 -3.489 9.389 -2.546 1.00 0.00 O ATOM 443 CB ARG A 33 -0.659 10.164 -3.919 1.00 0.00 C ATOM 444 CG ARG A 33 0.303 11.334 -3.801 1.00 0.00 C ATOM 445 CD ARG A 33 0.698 11.871 -5.168 1.00 0.00 C ATOM 446 NE ARG A 33 1.515 13.077 -5.068 1.00 0.00 N ATOM 447 CZ ARG A 33 1.051 14.246 -4.641 1.00 0.00 C ATOM 448 NH1 ARG A 33 -0.218 14.366 -4.276 1.00 0.00 N ATOM 449 NH2 ARG A 33 1.857 15.298 -4.577 1.00 0.00 N ATOM 0 H ARG A 33 0.805 8.701 -2.578 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.253 10.410 -1.869 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.188 9.375 -4.505 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.543 10.485 -4.470 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.160 12.129 -3.216 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.196 11.019 -3.261 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.249 11.104 -5.713 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.201 12.089 -5.745 1.00 0.00 H new ATOM 0 HE ARG A 33 2.496 13.019 -5.341 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.841 13.559 -4.323 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.572 15.265 -3.948 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.834 15.210 -4.856 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.499 16.195 -4.249 1.00 0.00 H new ATOM 463 N LEU A 34 -2.305 7.548 -3.069 1.00 0.00 N ATOM 464 CA LEU A 34 -3.484 6.709 -3.253 1.00 0.00 C ATOM 465 C LEU A 34 -4.070 6.290 -1.908 1.00 0.00 C ATOM 466 O LEU A 34 -5.281 6.117 -1.774 1.00 0.00 O ATOM 467 CB LEU A 34 -3.128 5.469 -4.075 1.00 0.00 C ATOM 468 CG LEU A 34 -1.975 4.618 -3.541 1.00 0.00 C ATOM 469 CD1 LEU A 34 -2.461 3.691 -2.438 1.00 0.00 C ATOM 470 CD2 LEU A 34 -1.336 3.819 -4.668 1.00 0.00 C ATOM 0 H LEU A 34 -1.418 7.069 -3.224 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.233 7.291 -3.790 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -4.015 4.839 -4.148 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.879 5.788 -5.087 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.221 5.284 -3.121 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.626 3.094 -2.071 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.871 4.283 -1.620 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.234 3.031 -2.832 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.517 3.219 -4.270 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.082 3.163 -5.117 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.951 4.502 -5.425 1.00 0.00 H new ATOM 482 N HIS A 35 -3.202 6.132 -0.914 1.00 0.00 N ATOM 483 CA HIS A 35 -3.633 5.737 0.422 1.00 0.00 C ATOM 484 C HIS A 35 -4.623 6.747 0.994 1.00 0.00 C ATOM 485 O HIS A 35 -5.594 6.375 1.654 1.00 0.00 O ATOM 486 CB HIS A 35 -2.427 5.604 1.353 1.00 0.00 C ATOM 487 CG HIS A 35 -1.830 4.231 1.368 1.00 0.00 C ATOM 488 ND1 HIS A 35 -2.555 3.099 1.677 1.00 0.00 N ATOM 489 CD2 HIS A 35 -0.571 3.810 1.107 1.00 0.00 C ATOM 490 CE1 HIS A 35 -1.766 2.041 1.608 1.00 0.00 C ATOM 491 NE2 HIS A 35 -0.556 2.446 1.264 1.00 0.00 N ATOM 0 H HIS A 35 -2.196 6.271 -1.009 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.130 4.770 0.345 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.663 6.320 1.049 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.729 5.871 2.366 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.267 4.431 0.827 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.060 1.020 1.800 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.257 1.843 1.136 1.00 0.00 H new ATOM 499 N SER A 36 -4.371 8.027 0.737 1.00 0.00 N ATOM 500 CA SER A 36 -5.237 9.091 1.230 1.00 0.00 C ATOM 501 C SER A 36 -6.073 9.680 0.098 1.00 0.00 C ATOM 502 O SER A 36 -5.849 10.813 -0.329 1.00 0.00 O ATOM 503 CB SER A 36 -4.404 10.191 1.890 1.00 0.00 C ATOM 504 OG SER A 36 -5.144 10.855 2.900 1.00 0.00 O ATOM 0 H SER A 36 -3.574 8.352 0.190 1.00 0.00 H new ATOM 0 HA SER A 36 -5.912 8.662 1.971 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.501 9.758 2.321 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.084 10.911 1.137 1.00 0.00 H new ATOM 0 HG SER A 36 -4.589 11.552 3.307 1.00 0.00 H new