USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 185 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 13 CYS SG : rot -165:sc= -0.103 USER MOD Set 1.2: A 16 CYS SG : rot -125:sc= -0.53 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -5.03! C(o=-5.8!,f=-13!) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -0.152 X(o=-5.8,f=-6) USER MOD Set 2.1: A 11 HIS : no HD1:sc= -3.59 K(o=-9.3,f=-10!) USER MOD Set 2.2: A 23 HIS : no HE2:sc= -5.72 K(o=-9.3,f=-16!) USER MOD Single : A 14 SER OG : rot 180:sc=-0.00655 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.00163 USER MOD Single : A 21 SER OG : rot 110:sc= 0.587 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.055) USER MOD Single : A 30 GLN : amide:sc= -0.44 X(o=-0.44,f=-0.77) USER MOD ----------------------------------------------------------------- ATOM 122 N HIS A 11 -0.707 -6.488 -4.967 1.00 0.00 N ATOM 123 CA HIS A 11 -0.740 -5.033 -5.062 1.00 0.00 C ATOM 124 C HIS A 11 0.185 -4.400 -4.027 1.00 0.00 C ATOM 125 O HIS A 11 0.540 -5.030 -3.032 1.00 0.00 O ATOM 126 CB HIS A 11 -2.168 -4.520 -4.869 1.00 0.00 C ATOM 127 CG HIS A 11 -2.987 -4.545 -6.123 1.00 0.00 C ATOM 128 ND1 HIS A 11 -2.847 -3.616 -7.132 1.00 0.00 N ATOM 129 CD2 HIS A 11 -3.959 -5.395 -6.528 1.00 0.00 C ATOM 130 CE1 HIS A 11 -3.699 -3.892 -8.103 1.00 0.00 C ATOM 131 NE2 HIS A 11 -4.385 -4.968 -7.762 1.00 0.00 N ATOM 0 HA HIS A 11 -0.392 -4.750 -6.056 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.663 -5.125 -4.109 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.131 -3.499 -4.489 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.331 -6.250 -5.983 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.815 -3.333 -9.020 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.113 -5.410 -8.324 1.00 0.00 H new ATOM 139 N GLU A 12 0.570 -3.151 -4.270 1.00 0.00 N ATOM 140 CA GLU A 12 1.454 -2.434 -3.359 1.00 0.00 C ATOM 141 C GLU A 12 1.255 -0.926 -3.481 1.00 0.00 C ATOM 142 O GLU A 12 0.692 -0.440 -4.462 1.00 0.00 O ATOM 143 CB GLU A 12 2.915 -2.792 -3.644 1.00 0.00 C ATOM 144 CG GLU A 12 3.508 -2.037 -4.821 1.00 0.00 C ATOM 145 CD GLU A 12 4.886 -2.539 -5.202 1.00 0.00 C ATOM 146 OE1 GLU A 12 5.707 -2.767 -4.289 1.00 0.00 O ATOM 147 OE2 GLU A 12 5.145 -2.705 -6.413 1.00 0.00 O ATOM 0 H GLU A 12 0.284 -2.615 -5.089 1.00 0.00 H new ATOM 0 HA GLU A 12 1.205 -2.734 -2.341 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.511 -2.587 -2.754 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.987 -3.862 -3.836 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.842 -2.129 -5.679 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.567 -0.977 -4.575 1.00 0.00 H new ATOM 154 N CYS A 13 1.721 -0.191 -2.477 1.00 0.00 N ATOM 155 CA CYS A 13 1.594 1.261 -2.469 1.00 0.00 C ATOM 156 C CYS A 13 2.527 1.894 -3.499 1.00 0.00 C ATOM 157 O CYS A 13 3.401 1.227 -4.053 1.00 0.00 O ATOM 158 CB CYS A 13 1.904 1.814 -1.077 1.00 0.00 C ATOM 159 SG CYS A 13 1.284 3.503 -0.792 1.00 0.00 S ATOM 0 H CYS A 13 2.190 -0.578 -1.658 1.00 0.00 H new ATOM 0 HA CYS A 13 0.566 1.512 -2.732 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.472 1.149 -0.329 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.983 1.805 -0.926 1.00 0.00 H new ATOM 0 HG CYS A 13 1.848 3.999 0.269 1.00 0.00 H new ATOM 164 N SER A 14 2.333 3.185 -3.749 1.00 0.00 N ATOM 165 CA SER A 14 3.154 3.908 -4.714 1.00 0.00 C ATOM 166 C SER A 14 4.066 4.908 -4.010 1.00 0.00 C ATOM 167 O SER A 14 5.000 5.439 -4.609 1.00 0.00 O ATOM 168 CB SER A 14 2.267 4.634 -5.727 1.00 0.00 C ATOM 169 OG SER A 14 3.030 5.513 -6.535 1.00 0.00 O ATOM 0 H SER A 14 1.615 3.752 -3.297 1.00 0.00 H new ATOM 0 HA SER A 14 3.776 3.184 -5.240 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.758 3.905 -6.358 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.495 5.196 -5.202 1.00 0.00 H new ATOM 0 HG SER A 14 2.440 5.964 -7.175 1.00 0.00 H new ATOM 175 N GLU A 15 3.786 5.159 -2.735 1.00 0.00 N ATOM 176 CA GLU A 15 4.581 6.096 -1.950 1.00 0.00 C ATOM 177 C GLU A 15 5.584 5.355 -1.070 1.00 0.00 C ATOM 178 O GLU A 15 6.757 5.723 -1.002 1.00 0.00 O ATOM 179 CB GLU A 15 3.671 6.968 -1.081 1.00 0.00 C ATOM 180 CG GLU A 15 3.194 8.232 -1.777 1.00 0.00 C ATOM 181 CD GLU A 15 4.289 9.272 -1.912 1.00 0.00 C ATOM 182 OE1 GLU A 15 5.395 8.912 -2.369 1.00 0.00 O ATOM 183 OE2 GLU A 15 4.042 10.444 -1.561 1.00 0.00 O ATOM 0 H GLU A 15 3.016 4.727 -2.224 1.00 0.00 H new ATOM 0 HA GLU A 15 5.132 6.734 -2.642 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.804 6.382 -0.776 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.206 7.243 -0.172 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.816 7.977 -2.767 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.361 8.658 -1.218 1.00 0.00 H new ATOM 190 N CYS A 16 5.114 4.309 -0.399 1.00 0.00 N ATOM 191 CA CYS A 16 5.968 3.516 0.477 1.00 0.00 C ATOM 192 C CYS A 16 6.355 2.199 -0.188 1.00 0.00 C ATOM 193 O CYS A 16 7.299 1.531 0.236 1.00 0.00 O ATOM 194 CB CYS A 16 5.257 3.241 1.804 1.00 0.00 C ATOM 195 SG CYS A 16 3.681 2.343 1.631 1.00 0.00 S ATOM 0 H CYS A 16 4.146 3.991 -0.445 1.00 0.00 H new ATOM 0 HA CYS A 16 6.877 4.086 0.671 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.922 2.665 2.448 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.069 4.190 2.307 1.00 0.00 H new ATOM 0 HG CYS A 16 2.732 3.017 2.210 1.00 0.00 H new ATOM 200 N ARG A 17 5.620 1.831 -1.232 1.00 0.00 N ATOM 201 CA ARG A 17 5.885 0.593 -1.956 1.00 0.00 C ATOM 202 C ARG A 17 5.700 -0.618 -1.047 1.00 0.00 C ATOM 203 O ARG A 17 6.527 -1.530 -1.033 1.00 0.00 O ATOM 204 CB ARG A 17 7.305 0.605 -2.525 1.00 0.00 C ATOM 205 CG ARG A 17 7.543 1.706 -3.545 1.00 0.00 C ATOM 206 CD ARG A 17 6.840 1.408 -4.860 1.00 0.00 C ATOM 207 NE ARG A 17 7.688 0.647 -5.775 1.00 0.00 N ATOM 208 CZ ARG A 17 8.576 1.206 -6.589 1.00 0.00 C ATOM 209 NH1 ARG A 17 8.733 2.522 -6.602 1.00 0.00 N ATOM 210 NH2 ARG A 17 9.311 0.447 -7.392 1.00 0.00 N ATOM 0 H ARG A 17 4.836 2.373 -1.596 1.00 0.00 H new ATOM 0 HA ARG A 17 5.172 0.521 -2.777 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.015 0.721 -1.706 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.509 -0.360 -2.990 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.186 2.656 -3.147 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.613 1.816 -3.720 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.926 0.848 -4.663 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.545 2.344 -5.334 1.00 0.00 H new ATOM 0 HE ARG A 17 7.593 -0.368 -5.789 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.171 3.109 -5.985 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.416 2.948 -7.228 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.194 -0.566 -7.384 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.993 0.877 -8.017 1.00 0.00 H new ATOM 224 N LYS A 18 4.610 -0.620 -0.287 1.00 0.00 N ATOM 225 CA LYS A 18 4.315 -1.719 0.625 1.00 0.00 C ATOM 226 C LYS A 18 3.232 -2.627 0.050 1.00 0.00 C ATOM 227 O LYS A 18 2.223 -2.154 -0.474 1.00 0.00 O ATOM 228 CB LYS A 18 3.870 -1.175 1.984 1.00 0.00 C ATOM 229 CG LYS A 18 4.061 -2.159 3.125 1.00 0.00 C ATOM 230 CD LYS A 18 3.459 -1.636 4.419 1.00 0.00 C ATOM 231 CE LYS A 18 3.542 -2.671 5.531 1.00 0.00 C ATOM 232 NZ LYS A 18 3.469 -2.044 6.879 1.00 0.00 N ATOM 0 H LYS A 18 3.916 0.128 -0.285 1.00 0.00 H new ATOM 0 HA LYS A 18 5.225 -2.305 0.755 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.429 -0.265 2.203 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.818 -0.897 1.928 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.599 -3.112 2.866 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.125 -2.349 3.268 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.982 -0.730 4.724 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.417 -1.362 4.252 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.729 -3.389 5.420 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.474 -3.228 5.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.529 -2.782 7.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.259 -1.377 6.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.568 -1.534 6.976 1.00 0.00 H new ATOM 246 N THR A 19 3.447 -3.935 0.153 1.00 0.00 N ATOM 247 CA THR A 19 2.490 -4.909 -0.356 1.00 0.00 C ATOM 248 C THR A 19 1.383 -5.173 0.657 1.00 0.00 C ATOM 249 O THR A 19 1.576 -5.005 1.862 1.00 0.00 O ATOM 250 CB THR A 19 3.178 -6.242 -0.707 1.00 0.00 C ATOM 251 OG1 THR A 19 3.964 -6.694 0.401 1.00 0.00 O ATOM 252 CG2 THR A 19 4.064 -6.087 -1.934 1.00 0.00 C ATOM 0 H THR A 19 4.276 -4.344 0.585 1.00 0.00 H new ATOM 0 HA THR A 19 2.057 -4.483 -1.261 1.00 0.00 H new ATOM 0 HB THR A 19 2.405 -6.978 -0.927 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.397 -7.543 0.171 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.539 -7.041 -2.163 1.00 0.00 H new ATOM 0 HG22 THR A 19 3.458 -5.771 -2.783 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.831 -5.338 -1.737 1.00 0.00 H new ATOM 260 N PHE A 20 0.221 -5.589 0.163 1.00 0.00 N ATOM 261 CA PHE A 20 -0.918 -5.877 1.026 1.00 0.00 C ATOM 262 C PHE A 20 -1.601 -7.177 0.611 1.00 0.00 C ATOM 263 O PHE A 20 -1.649 -7.515 -0.571 1.00 0.00 O ATOM 264 CB PHE A 20 -1.923 -4.723 0.982 1.00 0.00 C ATOM 265 CG PHE A 20 -1.369 -3.426 1.497 1.00 0.00 C ATOM 266 CD1 PHE A 20 -0.467 -2.693 0.742 1.00 0.00 C ATOM 267 CD2 PHE A 20 -1.750 -2.939 2.738 1.00 0.00 C ATOM 268 CE1 PHE A 20 0.044 -1.499 1.214 1.00 0.00 C ATOM 269 CE2 PHE A 20 -1.242 -1.745 3.214 1.00 0.00 C ATOM 270 CZ PHE A 20 -0.343 -1.025 2.452 1.00 0.00 C ATOM 0 H PHE A 20 0.044 -5.734 -0.831 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.549 -5.991 2.045 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -2.259 -4.583 -0.046 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -2.800 -4.993 1.570 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.160 -3.059 -0.226 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.451 -3.499 3.339 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.745 -0.937 0.615 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.548 -1.375 4.181 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.057 -0.093 2.824 1.00 0.00 H new ATOM 280 N SER A 21 -2.126 -7.902 1.593 1.00 0.00 N ATOM 281 CA SER A 21 -2.802 -9.167 1.332 1.00 0.00 C ATOM 282 C SER A 21 -3.843 -9.009 0.227 1.00 0.00 C ATOM 283 O SER A 21 -3.950 -9.850 -0.666 1.00 0.00 O ATOM 284 CB SER A 21 -3.470 -9.686 2.607 1.00 0.00 C ATOM 285 OG SER A 21 -4.583 -8.884 2.962 1.00 0.00 O ATOM 0 H SER A 21 -2.096 -7.635 2.577 1.00 0.00 H new ATOM 0 HA SER A 21 -2.054 -9.889 1.003 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.793 -10.716 2.459 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.747 -9.693 3.423 1.00 0.00 H new ATOM 0 HG SER A 21 -5.410 -9.387 2.810 1.00 0.00 H new ATOM 291 N PHE A 22 -4.608 -7.925 0.295 1.00 0.00 N ATOM 292 CA PHE A 22 -5.641 -7.655 -0.698 1.00 0.00 C ATOM 293 C PHE A 22 -5.690 -6.170 -1.043 1.00 0.00 C ATOM 294 O PHE A 22 -5.684 -5.315 -0.157 1.00 0.00 O ATOM 295 CB PHE A 22 -7.006 -8.116 -0.183 1.00 0.00 C ATOM 296 CG PHE A 22 -7.053 -9.576 0.168 1.00 0.00 C ATOM 297 CD1 PHE A 22 -7.166 -10.537 -0.823 1.00 0.00 C ATOM 298 CD2 PHE A 22 -6.983 -9.986 1.490 1.00 0.00 C ATOM 299 CE1 PHE A 22 -7.210 -11.881 -0.502 1.00 0.00 C ATOM 300 CE2 PHE A 22 -7.026 -11.329 1.817 1.00 0.00 C ATOM 301 CZ PHE A 22 -7.139 -12.277 0.819 1.00 0.00 C ATOM 0 H PHE A 22 -4.532 -7.219 1.027 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.394 -8.211 -1.602 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.270 -7.530 0.698 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.761 -7.909 -0.942 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.220 -10.233 -1.858 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.894 -9.248 2.274 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.300 -12.621 -1.284 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.971 -11.636 2.851 1.00 0.00 H new ATOM 0 HZ PHE A 22 -7.172 -13.327 1.071 1.00 0.00 H new ATOM 311 N HIS A 23 -5.737 -5.870 -2.337 1.00 0.00 N ATOM 312 CA HIS A 23 -5.787 -4.488 -2.800 1.00 0.00 C ATOM 313 C HIS A 23 -6.717 -3.654 -1.924 1.00 0.00 C ATOM 314 O HIS A 23 -6.361 -2.558 -1.492 1.00 0.00 O ATOM 315 CB HIS A 23 -6.252 -4.432 -4.256 1.00 0.00 C ATOM 316 CG HIS A 23 -5.905 -3.149 -4.947 1.00 0.00 C ATOM 317 ND1 HIS A 23 -5.800 -3.037 -6.317 1.00 0.00 N ATOM 318 CD2 HIS A 23 -5.640 -1.919 -4.448 1.00 0.00 C ATOM 319 CE1 HIS A 23 -5.484 -1.793 -6.632 1.00 0.00 C ATOM 320 NE2 HIS A 23 -5.381 -1.094 -5.516 1.00 0.00 N ATOM 0 H HIS A 23 -5.742 -6.565 -3.083 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.782 -4.072 -2.731 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -5.806 -5.262 -4.803 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.332 -4.572 -4.289 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -5.944 -3.796 -6.983 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.633 -1.638 -3.405 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.335 -1.413 -7.632 1.00 0.00 H new ATOM 328 N SER A 24 -7.909 -4.181 -1.667 1.00 0.00 N ATOM 329 CA SER A 24 -8.892 -3.484 -0.846 1.00 0.00 C ATOM 330 C SER A 24 -8.209 -2.697 0.269 1.00 0.00 C ATOM 331 O SER A 24 -8.469 -1.508 0.452 1.00 0.00 O ATOM 332 CB SER A 24 -9.887 -4.480 -0.246 1.00 0.00 C ATOM 333 OG SER A 24 -10.760 -4.989 -1.239 1.00 0.00 O ATOM 0 H SER A 24 -8.218 -5.089 -2.015 1.00 0.00 H new ATOM 0 HA SER A 24 -9.430 -2.784 -1.485 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.346 -5.302 0.223 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.467 -3.992 0.537 1.00 0.00 H new ATOM 0 HG SER A 24 -11.385 -5.624 -0.831 1.00 0.00 H new ATOM 339 N GLN A 25 -7.334 -3.370 1.009 1.00 0.00 N ATOM 340 CA GLN A 25 -6.614 -2.734 2.106 1.00 0.00 C ATOM 341 C GLN A 25 -5.670 -1.655 1.585 1.00 0.00 C ATOM 342 O GLN A 25 -5.673 -0.524 2.073 1.00 0.00 O ATOM 343 CB GLN A 25 -5.826 -3.778 2.899 1.00 0.00 C ATOM 344 CG GLN A 25 -6.621 -4.410 4.030 1.00 0.00 C ATOM 345 CD GLN A 25 -6.553 -3.605 5.313 1.00 0.00 C ATOM 346 OE1 GLN A 25 -5.470 -3.340 5.836 1.00 0.00 O ATOM 347 NE2 GLN A 25 -7.712 -3.211 5.827 1.00 0.00 N ATOM 0 H GLN A 25 -7.107 -4.354 0.869 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.345 -2.264 2.763 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.491 -4.562 2.219 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.932 -3.310 3.312 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -7.662 -4.512 3.724 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.244 -5.416 4.216 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -8.586 -3.453 5.360 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -7.729 -2.666 6.689 1.00 0.00 H new ATOM 356 N LEU A 26 -4.864 -2.012 0.591 1.00 0.00 N ATOM 357 CA LEU A 26 -3.914 -1.074 0.003 1.00 0.00 C ATOM 358 C LEU A 26 -4.554 0.296 -0.199 1.00 0.00 C ATOM 359 O LEU A 26 -4.139 1.283 0.409 1.00 0.00 O ATOM 360 CB LEU A 26 -3.398 -1.610 -1.333 1.00 0.00 C ATOM 361 CG LEU A 26 -2.747 -0.585 -2.262 1.00 0.00 C ATOM 362 CD1 LEU A 26 -1.549 0.064 -1.585 1.00 0.00 C ATOM 363 CD2 LEU A 26 -2.332 -1.239 -3.572 1.00 0.00 C ATOM 0 H LEU A 26 -4.849 -2.943 0.176 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.076 -0.965 0.692 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.673 -2.398 -1.130 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.231 -2.072 -1.862 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.479 0.192 -2.483 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.098 0.791 -2.261 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.874 0.568 -0.675 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.815 -0.701 -1.333 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.871 -0.494 -4.220 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.617 -2.037 -3.370 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.210 -1.655 -4.065 1.00 0.00 H new ATOM 375 N VAL A 27 -5.570 0.348 -1.055 1.00 0.00 N ATOM 376 CA VAL A 27 -6.271 1.595 -1.335 1.00 0.00 C ATOM 377 C VAL A 27 -6.508 2.391 -0.056 1.00 0.00 C ATOM 378 O VAL A 27 -6.361 3.613 -0.037 1.00 0.00 O ATOM 379 CB VAL A 27 -7.623 1.337 -2.024 1.00 0.00 C ATOM 380 CG1 VAL A 27 -8.230 2.642 -2.517 1.00 0.00 C ATOM 381 CG2 VAL A 27 -7.456 0.351 -3.171 1.00 0.00 C ATOM 0 H VAL A 27 -5.926 -0.460 -1.567 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.635 2.172 -2.006 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.305 0.900 -1.295 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.185 2.439 -3.001 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.387 3.312 -1.672 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.554 3.111 -3.232 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.421 0.180 -3.647 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.758 0.758 -3.902 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.069 -0.593 -2.786 1.00 0.00 H new ATOM 391 N ILE A 28 -6.876 1.689 1.011 1.00 0.00 N ATOM 392 CA ILE A 28 -7.133 2.330 2.295 1.00 0.00 C ATOM 393 C ILE A 28 -5.851 2.905 2.888 1.00 0.00 C ATOM 394 O ILE A 28 -5.864 3.966 3.512 1.00 0.00 O ATOM 395 CB ILE A 28 -7.754 1.344 3.302 1.00 0.00 C ATOM 396 CG1 ILE A 28 -9.030 0.729 2.725 1.00 0.00 C ATOM 397 CG2 ILE A 28 -8.046 2.047 4.619 1.00 0.00 C ATOM 398 CD1 ILE A 28 -9.519 -0.479 3.493 1.00 0.00 C ATOM 0 H ILE A 28 -7.003 0.677 1.012 1.00 0.00 H new ATOM 0 HA ILE A 28 -7.839 3.139 2.109 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.041 0.542 3.491 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.815 1.485 2.714 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.849 0.442 1.689 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.485 1.338 5.321 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -7.119 2.442 5.034 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -8.744 2.866 4.447 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -10.427 -0.863 3.028 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.751 -1.252 3.482 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.732 -0.193 4.523 1.00 0.00 H new ATOM 410 N HIS A 29 -4.743 2.198 2.688 1.00 0.00 N ATOM 411 CA HIS A 29 -3.451 2.639 3.201 1.00 0.00 C ATOM 412 C HIS A 29 -3.023 3.947 2.542 1.00 0.00 C ATOM 413 O HIS A 29 -2.724 4.926 3.225 1.00 0.00 O ATOM 414 CB HIS A 29 -2.390 1.564 2.964 1.00 0.00 C ATOM 415 CG HIS A 29 -0.986 2.070 3.087 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.238 1.942 4.238 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.194 2.707 2.193 1.00 0.00 C ATOM 418 CE1 HIS A 29 0.954 2.480 4.048 1.00 0.00 C ATOM 419 NE2 HIS A 29 1.006 2.951 2.815 1.00 0.00 N ATOM 0 H HIS A 29 -4.714 1.317 2.174 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.552 2.808 4.273 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -2.539 0.754 3.678 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.529 1.141 1.969 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -0.555 1.501 5.101 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.457 2.974 1.180 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.750 2.527 4.777 1.00 0.00 H new ATOM 427 N GLN A 30 -2.995 3.953 1.214 1.00 0.00 N ATOM 428 CA GLN A 30 -2.602 5.140 0.464 1.00 0.00 C ATOM 429 C GLN A 30 -3.153 6.404 1.117 1.00 0.00 C ATOM 430 O GLN A 30 -2.587 7.487 0.970 1.00 0.00 O ATOM 431 CB GLN A 30 -3.093 5.042 -0.981 1.00 0.00 C ATOM 432 CG GLN A 30 -2.452 3.910 -1.767 1.00 0.00 C ATOM 433 CD GLN A 30 -3.006 3.788 -3.173 1.00 0.00 C ATOM 434 OE1 GLN A 30 -3.605 4.725 -3.700 1.00 0.00 O ATOM 435 NE2 GLN A 30 -2.807 2.628 -3.789 1.00 0.00 N ATOM 0 H GLN A 30 -3.240 3.150 0.635 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.513 5.197 0.467 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.174 4.905 -0.980 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.892 5.985 -1.489 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.375 4.072 -1.818 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.608 2.971 -1.236 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.305 1.878 -3.314 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.156 2.487 -4.737 1.00 0.00 H new ATOM 444 N ARG A 31 -4.260 6.257 1.837 1.00 0.00 N ATOM 445 CA ARG A 31 -4.888 7.387 2.511 1.00 0.00 C ATOM 446 C ARG A 31 -3.923 8.036 3.499 1.00 0.00 C ATOM 447 O ARG A 31 -3.650 9.234 3.418 1.00 0.00 O ATOM 448 CB ARG A 31 -6.154 6.933 3.241 1.00 0.00 C ATOM 449 CG ARG A 31 -7.212 6.348 2.319 1.00 0.00 C ATOM 450 CD ARG A 31 -8.401 5.816 3.104 1.00 0.00 C ATOM 451 NE ARG A 31 -9.284 6.888 3.554 1.00 0.00 N ATOM 452 CZ ARG A 31 -10.087 7.569 2.744 1.00 0.00 C ATOM 453 NH1 ARG A 31 -10.118 7.289 1.448 1.00 0.00 N ATOM 454 NH2 ARG A 31 -10.861 8.531 3.229 1.00 0.00 N ATOM 0 H ARG A 31 -4.740 5.367 1.969 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.157 8.125 1.755 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.884 6.188 3.989 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.579 7.782 3.776 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.549 7.112 1.619 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.776 5.543 1.727 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.964 5.120 2.482 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.043 5.255 3.967 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.284 7.127 4.546 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.525 6.550 1.072 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.735 7.813 0.828 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.840 8.749 4.225 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.477 9.053 2.606 1.00 0.00 H new ATOM 468 N ILE A 32 -3.412 7.237 4.429 1.00 0.00 N ATOM 469 CA ILE A 32 -2.477 7.734 5.432 1.00 0.00 C ATOM 470 C ILE A 32 -1.580 8.823 4.855 1.00 0.00 C ATOM 471 O ILE A 32 -1.298 9.825 5.513 1.00 0.00 O ATOM 472 CB ILE A 32 -1.596 6.601 5.990 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.512 6.223 4.980 1.00 0.00 C ATOM 474 CG2 ILE A 32 -2.449 5.390 6.339 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.317 5.029 5.401 1.00 0.00 C ATOM 0 H ILE A 32 -3.629 6.244 4.509 1.00 0.00 H new ATOM 0 HA ILE A 32 -3.075 8.151 6.242 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.110 6.953 6.900 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.981 6.009 4.019 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.147 7.078 4.830 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.812 4.598 6.732 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.187 5.669 7.091 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.960 5.035 5.444 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.066 4.818 4.637 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.814 5.246 6.346 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.331 4.161 5.523 1.00 0.00 H new ATOM 487 N HIS A 33 -1.134 8.622 3.619 1.00 0.00 N ATOM 488 CA HIS A 33 -0.269 9.588 2.951 1.00 0.00 C ATOM 489 C HIS A 33 -1.023 10.883 2.662 1.00 0.00 C ATOM 490 O HIS A 33 -0.610 11.963 3.087 1.00 0.00 O ATOM 491 CB HIS A 33 0.277 9.002 1.649 1.00 0.00 C ATOM 492 CG HIS A 33 1.172 7.819 1.854 1.00 0.00 C ATOM 493 ND1 HIS A 33 2.330 7.872 2.601 1.00 0.00 N ATOM 494 CD2 HIS A 33 1.074 6.545 1.406 1.00 0.00 C ATOM 495 CE1 HIS A 33 2.905 6.683 2.602 1.00 0.00 C ATOM 496 NE2 HIS A 33 2.163 5.860 1.884 1.00 0.00 N ATOM 0 H HIS A 33 -1.357 7.799 3.060 1.00 0.00 H new ATOM 0 HA HIS A 33 0.564 9.813 3.617 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.559 8.709 1.013 1.00 0.00 H new ATOM 0 HB3 HIS A 33 0.828 9.776 1.115 1.00 0.00 H new ATOM 0 HD1 HIS A 33 2.687 8.700 3.078 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.285 6.143 0.787 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.826 6.427 3.105 1.00 0.00 H new