USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=5 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 15 CYS SG : rot -170:sc= -4.62! USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.176 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -5.08 K(o=-10,f=-19!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.244 K(o=-10,f=-11) USER MOD Single : A 14 LYS NZ :NH3+ 159:sc= -0.0544 (180deg=-0.341) USER MOD Single : A 16 ASN : amide:sc= -0.67 K(o=-0.67,f=-1.4) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -4.32! C(o=-4.3!,f=-2.4!) USER MOD Single : A 36 SER OG : rot -4:sc= 0.326 USER MOD ----------------------------------------------------------------- ATOM 99 N ARG A 11 15.366 -1.572 0.052 1.00 0.00 N ATOM 100 CA ARG A 11 15.154 -0.239 -0.500 1.00 0.00 C ATOM 101 C ARG A 11 15.452 0.835 0.542 1.00 0.00 C ATOM 102 O ARG A 11 15.379 0.601 1.749 1.00 0.00 O ATOM 103 CB ARG A 11 13.715 -0.094 -1.000 1.00 0.00 C ATOM 104 CG ARG A 11 13.423 -0.899 -2.255 1.00 0.00 C ATOM 105 CD ARG A 11 13.919 -0.186 -3.503 1.00 0.00 C ATOM 106 NE ARG A 11 15.307 -0.522 -3.810 1.00 0.00 N ATOM 107 CZ ARG A 11 15.680 -1.668 -4.368 1.00 0.00 C ATOM 108 NH1 ARG A 11 14.773 -2.584 -4.678 1.00 0.00 N ATOM 109 NH2 ARG A 11 16.962 -1.900 -4.616 1.00 0.00 N ATOM 0 HA ARG A 11 15.838 -0.107 -1.338 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.032 -0.407 -0.211 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.512 0.959 -1.198 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.899 -1.877 -2.180 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.350 -1.072 -2.336 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.286 -0.453 -4.349 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.829 0.891 -3.365 1.00 0.00 H new ATOM 0 HE ARG A 11 16.030 0.161 -3.583 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.786 -2.409 -4.488 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.062 -3.463 -5.107 1.00 0.00 H new ATOM 0 HH21 ARG A 11 17.663 -1.198 -4.378 1.00 0.00 H new ATOM 0 HH22 ARG A 11 17.247 -2.781 -5.045 1.00 0.00 H new ATOM 123 N PRO A 12 15.797 2.041 0.067 1.00 0.00 N ATOM 124 CA PRO A 12 16.113 3.175 0.941 1.00 0.00 C ATOM 125 C PRO A 12 14.884 3.705 1.670 1.00 0.00 C ATOM 126 O PRO A 12 14.946 4.033 2.856 1.00 0.00 O ATOM 127 CB PRO A 12 16.656 4.229 -0.028 1.00 0.00 C ATOM 128 CG PRO A 12 16.040 3.888 -1.341 1.00 0.00 C ATOM 129 CD PRO A 12 15.904 2.391 -1.359 1.00 0.00 C ATOM 0 HA PRO A 12 16.814 2.899 1.729 1.00 0.00 H new ATOM 0 HB2 PRO A 12 16.383 5.236 0.288 1.00 0.00 H new ATOM 0 HB3 PRO A 12 17.744 4.196 -0.080 1.00 0.00 H new ATOM 0 HG2 PRO A 12 15.068 4.369 -1.453 1.00 0.00 H new ATOM 0 HG3 PRO A 12 16.664 4.233 -2.166 1.00 0.00 H new ATOM 0 HD2 PRO A 12 15.023 2.074 -1.918 1.00 0.00 H new ATOM 0 HD3 PRO A 12 16.766 1.915 -1.826 1.00 0.00 H new ATOM 137 N PHE A 13 13.767 3.787 0.955 1.00 0.00 N ATOM 138 CA PHE A 13 12.522 4.279 1.535 1.00 0.00 C ATOM 139 C PHE A 13 11.559 3.128 1.811 1.00 0.00 C ATOM 140 O PHE A 13 11.734 2.020 1.302 1.00 0.00 O ATOM 141 CB PHE A 13 11.865 5.295 0.600 1.00 0.00 C ATOM 142 CG PHE A 13 12.598 6.604 0.526 1.00 0.00 C ATOM 143 CD1 PHE A 13 13.926 6.648 0.132 1.00 0.00 C ATOM 144 CD2 PHE A 13 11.960 7.790 0.852 1.00 0.00 C ATOM 145 CE1 PHE A 13 14.604 7.851 0.064 1.00 0.00 C ATOM 146 CE2 PHE A 13 12.633 8.996 0.785 1.00 0.00 C ATOM 147 CZ PHE A 13 13.956 9.026 0.391 1.00 0.00 C ATOM 0 H PHE A 13 13.698 3.519 -0.027 1.00 0.00 H new ATOM 0 HA PHE A 13 12.759 4.767 2.481 1.00 0.00 H new ATOM 0 HB2 PHE A 13 11.800 4.867 -0.400 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.844 5.478 0.935 1.00 0.00 H new ATOM 0 HD1 PHE A 13 14.437 5.732 -0.125 1.00 0.00 H new ATOM 0 HD2 PHE A 13 10.926 7.772 1.162 1.00 0.00 H new ATOM 0 HE1 PHE A 13 15.639 7.872 -0.244 1.00 0.00 H new ATOM 0 HE2 PHE A 13 12.124 9.914 1.041 1.00 0.00 H new ATOM 0 HZ PHE A 13 14.483 9.967 0.339 1.00 0.00 H new ATOM 157 N LYS A 14 10.541 3.397 2.621 1.00 0.00 N ATOM 158 CA LYS A 14 9.548 2.386 2.965 1.00 0.00 C ATOM 159 C LYS A 14 8.232 3.036 3.381 1.00 0.00 C ATOM 160 O LYS A 14 8.221 4.083 4.029 1.00 0.00 O ATOM 161 CB LYS A 14 10.068 1.496 4.096 1.00 0.00 C ATOM 162 CG LYS A 14 9.394 0.136 4.158 1.00 0.00 C ATOM 163 CD LYS A 14 8.168 0.162 5.056 1.00 0.00 C ATOM 164 CE LYS A 14 7.793 -1.234 5.528 1.00 0.00 C ATOM 165 NZ LYS A 14 8.802 -1.791 6.472 1.00 0.00 N ATOM 0 H LYS A 14 10.382 4.308 3.052 1.00 0.00 H new ATOM 0 HA LYS A 14 9.368 1.774 2.081 1.00 0.00 H new ATOM 0 HB2 LYS A 14 11.142 1.355 3.972 1.00 0.00 H new ATOM 0 HB3 LYS A 14 9.922 2.008 5.047 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.104 -0.174 3.154 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.102 -0.605 4.528 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.361 0.799 5.919 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.330 0.602 4.516 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.818 -1.203 6.015 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.698 -1.895 4.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.368 -2.550 7.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.606 -2.174 5.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.137 -1.038 7.106 1.00 0.00 H new ATOM 179 N CYS A 15 7.123 2.408 3.004 1.00 0.00 N ATOM 180 CA CYS A 15 5.801 2.924 3.338 1.00 0.00 C ATOM 181 C CYS A 15 5.345 2.411 4.701 1.00 0.00 C ATOM 182 O CYS A 15 5.271 1.204 4.929 1.00 0.00 O ATOM 183 CB CYS A 15 4.787 2.521 2.265 1.00 0.00 C ATOM 184 SG CYS A 15 3.096 3.122 2.576 1.00 0.00 S ATOM 0 H CYS A 15 7.114 1.541 2.467 1.00 0.00 H new ATOM 0 HA CYS A 15 5.863 4.011 3.380 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.124 2.901 1.301 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.767 1.434 2.190 1.00 0.00 H new ATOM 0 HG CYS A 15 2.275 2.562 1.737 1.00 0.00 H new ATOM 189 N ASN A 16 5.041 3.337 5.604 1.00 0.00 N ATOM 190 CA ASN A 16 4.592 2.979 6.945 1.00 0.00 C ATOM 191 C ASN A 16 3.114 2.601 6.942 1.00 0.00 C ATOM 192 O ASN A 16 2.601 2.060 7.920 1.00 0.00 O ATOM 193 CB ASN A 16 4.831 4.141 7.912 1.00 0.00 C ATOM 194 CG ASN A 16 4.573 3.754 9.355 1.00 0.00 C ATOM 195 OD1 ASN A 16 3.425 3.605 9.774 1.00 0.00 O ATOM 196 ND2 ASN A 16 5.643 3.590 10.124 1.00 0.00 N ATOM 0 H ASN A 16 5.097 4.341 5.432 1.00 0.00 H new ATOM 0 HA ASN A 16 5.168 2.115 7.275 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.859 4.489 7.810 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.184 4.975 7.641 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.532 3.330 11.104 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.576 3.724 9.735 1.00 0.00 H new ATOM 203 N GLU A 17 2.438 2.890 5.835 1.00 0.00 N ATOM 204 CA GLU A 17 1.019 2.579 5.705 1.00 0.00 C ATOM 205 C GLU A 17 0.804 1.079 5.527 1.00 0.00 C ATOM 206 O GLU A 17 0.111 0.441 6.321 1.00 0.00 O ATOM 207 CB GLU A 17 0.415 3.336 4.519 1.00 0.00 C ATOM 208 CG GLU A 17 0.829 4.796 4.455 1.00 0.00 C ATOM 209 CD GLU A 17 0.052 5.667 5.423 1.00 0.00 C ATOM 210 OE1 GLU A 17 -1.134 5.364 5.671 1.00 0.00 O ATOM 211 OE2 GLU A 17 0.629 6.650 5.933 1.00 0.00 O ATOM 0 H GLU A 17 2.849 3.338 5.016 1.00 0.00 H new ATOM 0 HA GLU A 17 0.519 2.894 6.621 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.712 2.842 3.594 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.672 3.277 4.577 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.894 4.877 4.673 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.682 5.167 3.441 1.00 0.00 H new ATOM 218 N CYS A 18 1.402 0.521 4.480 1.00 0.00 N ATOM 219 CA CYS A 18 1.277 -0.903 4.196 1.00 0.00 C ATOM 220 C CYS A 18 2.632 -1.598 4.290 1.00 0.00 C ATOM 221 O CYS A 18 2.744 -2.691 4.842 1.00 0.00 O ATOM 222 CB CYS A 18 0.677 -1.116 2.805 1.00 0.00 C ATOM 223 SG CYS A 18 1.689 -0.443 1.448 1.00 0.00 S ATOM 0 H CYS A 18 1.979 1.034 3.813 1.00 0.00 H new ATOM 0 HA CYS A 18 0.613 -1.340 4.942 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.534 -2.184 2.642 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.310 -0.654 2.772 1.00 0.00 H new ATOM 0 HG CYS A 18 1.100 -0.673 0.312 1.00 0.00 H new ATOM 228 N GLY A 19 3.660 -0.954 3.746 1.00 0.00 N ATOM 229 CA GLY A 19 4.994 -1.524 3.778 1.00 0.00 C ATOM 230 C GLY A 19 5.666 -1.506 2.420 1.00 0.00 C ATOM 231 O GLY A 19 6.711 -2.127 2.227 1.00 0.00 O ATOM 0 H GLY A 19 3.593 -0.047 3.284 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.606 -0.969 4.490 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.938 -2.551 4.138 1.00 0.00 H new ATOM 235 N LYS A 20 5.064 -0.794 1.473 1.00 0.00 N ATOM 236 CA LYS A 20 5.609 -0.698 0.124 1.00 0.00 C ATOM 237 C LYS A 20 6.825 0.223 0.093 1.00 0.00 C ATOM 238 O LYS A 20 6.738 1.394 0.462 1.00 0.00 O ATOM 239 CB LYS A 20 4.541 -0.183 -0.844 1.00 0.00 C ATOM 240 CG LYS A 20 4.708 -0.698 -2.263 1.00 0.00 C ATOM 241 CD LYS A 20 6.172 -0.765 -2.664 1.00 0.00 C ATOM 242 CE LYS A 20 6.335 -1.233 -4.102 1.00 0.00 C ATOM 243 NZ LYS A 20 6.454 -2.715 -4.193 1.00 0.00 N ATOM 0 H LYS A 20 4.198 -0.275 1.615 1.00 0.00 H new ATOM 0 HA LYS A 20 5.922 -1.695 -0.187 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.557 -0.473 -0.474 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.568 0.907 -0.856 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.261 -1.689 -2.346 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.170 -0.047 -2.953 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.628 0.218 -2.546 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.702 -1.444 -1.997 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.480 -0.900 -4.691 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.221 -0.770 -4.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.564 -2.994 -5.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.284 -3.030 -3.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.598 -3.157 -3.802 1.00 0.00 H new ATOM 257 N GLY A 21 7.957 -0.314 -0.350 1.00 0.00 N ATOM 258 CA GLY A 21 9.174 0.474 -0.422 1.00 0.00 C ATOM 259 C GLY A 21 9.651 0.675 -1.847 1.00 0.00 C ATOM 260 O GLY A 21 9.461 -0.191 -2.701 1.00 0.00 O ATOM 0 H GLY A 21 8.054 -1.281 -0.660 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.002 1.446 0.041 1.00 0.00 H new ATOM 0 HA3 GLY A 21 9.957 -0.019 0.154 1.00 0.00 H new ATOM 264 N PHE A 22 10.271 1.822 -2.105 1.00 0.00 N ATOM 265 CA PHE A 22 10.774 2.136 -3.437 1.00 0.00 C ATOM 266 C PHE A 22 12.232 2.581 -3.377 1.00 0.00 C ATOM 267 O PHE A 22 12.796 2.754 -2.297 1.00 0.00 O ATOM 268 CB PHE A 22 9.922 3.230 -4.083 1.00 0.00 C ATOM 269 CG PHE A 22 8.449 2.935 -4.059 1.00 0.00 C ATOM 270 CD1 PHE A 22 7.773 2.817 -2.855 1.00 0.00 C ATOM 271 CD2 PHE A 22 7.741 2.778 -5.239 1.00 0.00 C ATOM 272 CE1 PHE A 22 6.418 2.545 -2.830 1.00 0.00 C ATOM 273 CE2 PHE A 22 6.386 2.506 -5.220 1.00 0.00 C ATOM 274 CZ PHE A 22 5.723 2.391 -4.013 1.00 0.00 C ATOM 0 H PHE A 22 10.437 2.549 -1.409 1.00 0.00 H new ATOM 0 HA PHE A 22 10.713 1.232 -4.043 1.00 0.00 H new ATOM 0 HB2 PHE A 22 10.104 4.173 -3.568 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.241 3.365 -5.117 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.311 2.939 -1.926 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.254 2.869 -6.185 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.903 2.453 -1.885 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.846 2.383 -6.147 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.664 2.181 -3.995 1.00 0.00 H new ATOM 284 N GLY A 23 12.838 2.763 -4.546 1.00 0.00 N ATOM 285 CA GLY A 23 14.226 3.185 -4.605 1.00 0.00 C ATOM 286 C GLY A 23 14.378 4.690 -4.510 1.00 0.00 C ATOM 287 O GLY A 23 15.276 5.188 -3.830 1.00 0.00 O ATOM 0 H GLY A 23 12.393 2.626 -5.453 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.780 2.715 -3.793 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.669 2.836 -5.538 1.00 0.00 H new ATOM 291 N ARG A 24 13.500 5.417 -5.193 1.00 0.00 N ATOM 292 CA ARG A 24 13.543 6.874 -5.184 1.00 0.00 C ATOM 293 C ARG A 24 12.494 7.444 -4.233 1.00 0.00 C ATOM 294 O ARG A 24 11.477 6.805 -3.960 1.00 0.00 O ATOM 295 CB ARG A 24 13.318 7.421 -6.595 1.00 0.00 C ATOM 296 CG ARG A 24 14.588 7.501 -7.426 1.00 0.00 C ATOM 297 CD ARG A 24 15.110 6.118 -7.781 1.00 0.00 C ATOM 298 NE ARG A 24 14.606 5.657 -9.072 1.00 0.00 N ATOM 299 CZ ARG A 24 15.190 4.705 -9.791 1.00 0.00 C ATOM 300 NH1 ARG A 24 16.292 4.116 -9.348 1.00 0.00 N ATOM 301 NH2 ARG A 24 14.671 4.340 -10.957 1.00 0.00 N ATOM 0 H ARG A 24 12.750 5.021 -5.760 1.00 0.00 H new ATOM 0 HA ARG A 24 14.529 7.181 -4.835 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.596 6.788 -7.110 1.00 0.00 H new ATOM 0 HB3 ARG A 24 12.877 8.415 -6.524 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.392 8.062 -8.339 1.00 0.00 H new ATOM 0 HG3 ARG A 24 15.352 8.048 -6.873 1.00 0.00 H new ATOM 0 HD2 ARG A 24 16.200 6.137 -7.803 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.819 5.410 -7.005 1.00 0.00 H new ATOM 0 HE ARG A 24 13.759 6.090 -9.442 1.00 0.00 H new ATOM 0 HH11 ARG A 24 16.694 4.394 -8.453 1.00 0.00 H new ATOM 0 HH12 ARG A 24 16.738 3.385 -9.903 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.823 4.791 -11.301 1.00 0.00 H new ATOM 0 HH22 ARG A 24 15.120 3.609 -11.509 1.00 0.00 H new ATOM 315 N ARG A 25 12.749 8.648 -3.732 1.00 0.00 N ATOM 316 CA ARG A 25 11.827 9.302 -2.810 1.00 0.00 C ATOM 317 C ARG A 25 10.484 9.568 -3.482 1.00 0.00 C ATOM 318 O ARG A 25 9.476 8.945 -3.148 1.00 0.00 O ATOM 319 CB ARG A 25 12.426 10.616 -2.304 1.00 0.00 C ATOM 320 CG ARG A 25 11.383 11.639 -1.885 1.00 0.00 C ATOM 321 CD ARG A 25 10.319 11.017 -0.994 1.00 0.00 C ATOM 322 NE ARG A 25 9.760 11.984 -0.053 1.00 0.00 N ATOM 323 CZ ARG A 25 10.477 12.601 0.880 1.00 0.00 C ATOM 324 NH1 ARG A 25 11.775 12.353 0.995 1.00 0.00 N ATOM 325 NH2 ARG A 25 9.897 13.468 1.699 1.00 0.00 N ATOM 0 H ARG A 25 13.585 9.190 -3.948 1.00 0.00 H new ATOM 0 HA ARG A 25 11.664 8.635 -1.964 1.00 0.00 H new ATOM 0 HB2 ARG A 25 13.078 10.406 -1.456 1.00 0.00 H new ATOM 0 HB3 ARG A 25 13.051 11.046 -3.087 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.868 12.459 -1.356 1.00 0.00 H new ATOM 0 HG3 ARG A 25 10.913 12.065 -2.771 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.520 10.610 -1.614 1.00 0.00 H new ATOM 0 HD3 ARG A 25 10.751 10.182 -0.442 1.00 0.00 H new ATOM 0 HE ARG A 25 8.765 12.197 -0.116 1.00 0.00 H new ATOM 0 HH11 ARG A 25 12.225 11.687 0.366 1.00 0.00 H new ATOM 0 HH12 ARG A 25 12.323 12.828 1.712 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.899 13.662 1.613 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.449 13.941 2.415 1.00 0.00 H new ATOM 339 N SER A 26 10.477 10.499 -4.432 1.00 0.00 N ATOM 340 CA SER A 26 9.257 10.851 -5.148 1.00 0.00 C ATOM 341 C SER A 26 8.527 9.600 -5.626 1.00 0.00 C ATOM 342 O SER A 26 7.303 9.594 -5.761 1.00 0.00 O ATOM 343 CB SER A 26 9.582 11.753 -6.340 1.00 0.00 C ATOM 344 OG SER A 26 9.919 10.985 -7.483 1.00 0.00 O ATOM 0 H SER A 26 11.303 11.022 -4.723 1.00 0.00 H new ATOM 0 HA SER A 26 8.605 11.390 -4.461 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.725 12.388 -6.564 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.410 12.414 -6.085 1.00 0.00 H new ATOM 0 HG SER A 26 10.121 11.584 -8.232 1.00 0.00 H new ATOM 350 N HIS A 27 9.288 8.540 -5.882 1.00 0.00 N ATOM 351 CA HIS A 27 8.715 7.282 -6.345 1.00 0.00 C ATOM 352 C HIS A 27 7.764 6.701 -5.302 1.00 0.00 C ATOM 353 O HIS A 27 6.733 6.118 -5.642 1.00 0.00 O ATOM 354 CB HIS A 27 9.823 6.276 -6.657 1.00 0.00 C ATOM 355 CG HIS A 27 10.405 6.432 -8.028 1.00 0.00 C ATOM 356 ND1 HIS A 27 11.226 5.489 -8.610 1.00 0.00 N ATOM 357 CD2 HIS A 27 10.280 7.430 -8.935 1.00 0.00 C ATOM 358 CE1 HIS A 27 11.581 5.900 -9.814 1.00 0.00 C ATOM 359 NE2 HIS A 27 11.020 7.075 -10.035 1.00 0.00 N ATOM 0 H HIS A 27 10.302 8.528 -5.776 1.00 0.00 H new ATOM 0 HA HIS A 27 8.150 7.483 -7.255 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.618 6.383 -5.919 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.426 5.266 -6.553 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.705 8.336 -8.815 1.00 0.00 H new ATOM 0 HE1 HIS A 27 12.221 5.366 -10.501 1.00 0.00 H new ATOM 0 HE2 HIS A 27 11.120 7.629 -10.886 1.00 0.00 H new ATOM 367 N LEU A 28 8.117 6.863 -4.032 1.00 0.00 N ATOM 368 CA LEU A 28 7.295 6.355 -2.939 1.00 0.00 C ATOM 369 C LEU A 28 6.209 7.357 -2.562 1.00 0.00 C ATOM 370 O LEU A 28 5.059 6.984 -2.333 1.00 0.00 O ATOM 371 CB LEU A 28 8.167 6.049 -1.720 1.00 0.00 C ATOM 372 CG LEU A 28 7.450 6.032 -0.369 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.604 4.776 -0.229 1.00 0.00 C ATOM 374 CD2 LEU A 28 8.455 6.130 0.769 1.00 0.00 C ATOM 0 H LEU A 28 8.967 7.342 -3.733 1.00 0.00 H new ATOM 0 HA LEU A 28 6.814 5.436 -3.275 1.00 0.00 H new ATOM 0 HB2 LEU A 28 8.639 5.078 -1.870 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.966 6.789 -1.675 1.00 0.00 H new ATOM 0 HG LEU A 28 6.789 6.897 -0.319 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.102 4.782 0.738 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.859 4.748 -1.024 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.244 3.896 -0.300 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.927 6.117 1.723 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.141 5.285 0.722 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.017 7.059 0.679 1.00 0.00 H new ATOM 386 N ALA A 29 6.581 8.632 -2.503 1.00 0.00 N ATOM 387 CA ALA A 29 5.638 9.688 -2.159 1.00 0.00 C ATOM 388 C ALA A 29 4.299 9.477 -2.857 1.00 0.00 C ATOM 389 O ALA A 29 3.240 9.657 -2.258 1.00 0.00 O ATOM 390 CB ALA A 29 6.215 11.049 -2.520 1.00 0.00 C ATOM 0 H ALA A 29 7.529 8.958 -2.689 1.00 0.00 H new ATOM 0 HA ALA A 29 5.467 9.652 -1.083 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.500 11.829 -2.258 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.143 11.208 -1.971 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.416 11.087 -3.591 1.00 0.00 H new ATOM 396 N GLY A 30 4.354 9.094 -4.129 1.00 0.00 N ATOM 397 CA GLY A 30 3.138 8.865 -4.888 1.00 0.00 C ATOM 398 C GLY A 30 2.381 7.640 -4.416 1.00 0.00 C ATOM 399 O GLY A 30 1.156 7.578 -4.523 1.00 0.00 O ATOM 0 H GLY A 30 5.219 8.938 -4.647 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.493 9.740 -4.807 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.388 8.750 -5.943 1.00 0.00 H new ATOM 403 N HIS A 31 3.112 6.660 -3.893 1.00 0.00 N ATOM 404 CA HIS A 31 2.501 5.429 -3.404 1.00 0.00 C ATOM 405 C HIS A 31 1.585 5.712 -2.217 1.00 0.00 C ATOM 406 O HIS A 31 0.706 4.911 -1.893 1.00 0.00 O ATOM 407 CB HIS A 31 3.581 4.425 -3.001 1.00 0.00 C ATOM 408 CG HIS A 31 3.042 3.212 -2.306 1.00 0.00 C ATOM 409 ND1 HIS A 31 2.540 2.119 -2.981 1.00 0.00 N ATOM 410 CD2 HIS A 31 2.931 2.923 -0.989 1.00 0.00 C ATOM 411 CE1 HIS A 31 2.141 1.211 -2.108 1.00 0.00 C ATOM 412 NE2 HIS A 31 2.368 1.674 -0.892 1.00 0.00 N ATOM 0 H HIS A 31 4.127 6.695 -3.797 1.00 0.00 H new ATOM 0 HA HIS A 31 1.902 5.004 -4.210 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.125 4.111 -3.892 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.299 4.919 -2.347 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.230 3.557 -0.167 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.704 0.253 -2.348 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.159 1.184 -0.022 1.00 0.00 H new ATOM 420 N LEU A 32 1.796 6.853 -1.572 1.00 0.00 N ATOM 421 CA LEU A 32 0.989 7.242 -0.420 1.00 0.00 C ATOM 422 C LEU A 32 -0.205 8.088 -0.851 1.00 0.00 C ATOM 423 O LEU A 32 -1.208 8.170 -0.143 1.00 0.00 O ATOM 424 CB LEU A 32 1.841 8.017 0.586 1.00 0.00 C ATOM 425 CG LEU A 32 3.094 7.303 1.096 1.00 0.00 C ATOM 426 CD1 LEU A 32 2.883 5.797 1.107 1.00 0.00 C ATOM 427 CD2 LEU A 32 4.300 7.669 0.243 1.00 0.00 C ATOM 0 H LEU A 32 2.519 7.526 -1.827 1.00 0.00 H new ATOM 0 HA LEU A 32 0.615 6.334 0.053 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.145 8.957 0.126 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.216 8.269 1.443 1.00 0.00 H new ATOM 0 HG LEU A 32 3.285 7.629 2.118 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.785 5.306 1.473 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.046 5.552 1.760 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.667 5.452 0.096 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.183 7.152 0.620 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.119 7.372 -0.790 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.464 8.746 0.287 1.00 0.00 H new ATOM 439 N ARG A 33 -0.089 8.713 -2.018 1.00 0.00 N ATOM 440 CA ARG A 33 -1.159 9.551 -2.545 1.00 0.00 C ATOM 441 C ARG A 33 -2.454 8.756 -2.687 1.00 0.00 C ATOM 442 O ARG A 33 -3.549 9.302 -2.549 1.00 0.00 O ATOM 443 CB ARG A 33 -0.757 10.138 -3.899 1.00 0.00 C ATOM 444 CG ARG A 33 0.333 11.193 -3.807 1.00 0.00 C ATOM 445 CD ARG A 33 0.757 11.678 -5.184 1.00 0.00 C ATOM 446 NE ARG A 33 1.984 12.468 -5.133 1.00 0.00 N ATOM 447 CZ ARG A 33 2.390 13.261 -6.118 1.00 0.00 C ATOM 448 NH1 ARG A 33 1.669 13.371 -7.225 1.00 0.00 N ATOM 449 NH2 ARG A 33 3.519 13.948 -5.996 1.00 0.00 N ATOM 0 H ARG A 33 0.735 8.655 -2.616 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.329 10.365 -1.840 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.416 9.331 -4.548 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.636 10.577 -4.371 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.025 12.037 -3.217 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.196 10.781 -3.283 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.905 10.821 -5.840 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.042 12.278 -5.619 1.00 0.00 H new ATOM 0 HE ARG A 33 2.561 12.407 -4.294 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.800 12.846 -7.322 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.983 13.981 -7.980 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.076 13.867 -5.145 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.830 14.557 -6.753 1.00 0.00 H new ATOM 463 N LEU A 34 -2.320 7.464 -2.964 1.00 0.00 N ATOM 464 CA LEU A 34 -3.479 6.592 -3.126 1.00 0.00 C ATOM 465 C LEU A 34 -4.043 6.179 -1.770 1.00 0.00 C ATOM 466 O LEU A 34 -5.207 5.792 -1.662 1.00 0.00 O ATOM 467 CB LEU A 34 -3.099 5.350 -3.933 1.00 0.00 C ATOM 468 CG LEU A 34 -1.932 4.526 -3.387 1.00 0.00 C ATOM 469 CD1 LEU A 34 -2.408 3.594 -2.282 1.00 0.00 C ATOM 470 CD2 LEU A 34 -1.268 3.735 -4.504 1.00 0.00 C ATOM 0 H LEU A 34 -1.421 6.997 -3.081 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.247 7.146 -3.665 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.974 4.703 -4.001 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.854 5.662 -4.948 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.195 5.210 -2.966 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.564 3.016 -1.905 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.837 4.181 -1.470 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.164 2.917 -2.678 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.440 3.155 -4.097 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.996 3.061 -4.955 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.891 4.422 -5.262 1.00 0.00 H new ATOM 482 N HIS A 35 -3.211 6.267 -0.737 1.00 0.00 N ATOM 483 CA HIS A 35 -3.627 5.904 0.613 1.00 0.00 C ATOM 484 C HIS A 35 -4.576 6.952 1.188 1.00 0.00 C ATOM 485 O HIS A 35 -5.355 6.666 2.097 1.00 0.00 O ATOM 486 CB HIS A 35 -2.407 5.750 1.522 1.00 0.00 C ATOM 487 CG HIS A 35 -1.849 4.361 1.544 1.00 0.00 C ATOM 488 ND1 HIS A 35 -2.556 3.272 2.009 1.00 0.00 N ATOM 489 CD2 HIS A 35 -0.644 3.884 1.153 1.00 0.00 C ATOM 490 CE1 HIS A 35 -1.810 2.187 1.905 1.00 0.00 C ATOM 491 NE2 HIS A 35 -0.645 2.531 1.388 1.00 0.00 N ATOM 0 H HIS A 35 -2.245 6.586 -0.809 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.154 4.951 0.561 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.630 6.440 1.193 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.681 6.039 2.537 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.168 4.460 0.734 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.103 1.188 2.194 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.129 1.895 1.195 1.00 0.00 H new ATOM 499 N SER A 36 -4.503 8.167 0.654 1.00 0.00 N ATOM 500 CA SER A 36 -5.351 9.258 1.117 1.00 0.00 C ATOM 501 C SER A 36 -6.713 9.217 0.430 1.00 0.00 C ATOM 502 O SER A 36 -7.753 9.264 1.086 1.00 0.00 O ATOM 503 CB SER A 36 -4.675 10.605 0.854 1.00 0.00 C ATOM 504 OG SER A 36 -4.286 10.724 -0.503 1.00 0.00 O ATOM 0 H SER A 36 -3.865 8.420 -0.100 1.00 0.00 H new ATOM 0 HA SER A 36 -5.501 9.138 2.190 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.358 11.415 1.112 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.801 10.708 1.497 1.00 0.00 H new ATOM 0 HG SER A 36 -4.476 9.885 -0.973 1.00 0.00 H new