USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 201 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 19 LYS NZ :NH3+ -141:sc= -0.173 (180deg=-0.776) USER MOD Set 1.2: A 22 THR OG1 : rot -8:sc= 0.547 USER MOD Set 2.1: A 13 SER OG : rot 123:sc= 0.539 USER MOD Set 2.2: A 17 HIS : no HE2:sc= -2.59! C(o=-2.1!,f=-5.8!) USER MOD Set 3.1: A 5 CYS SG : rot 155:sc= -1.2! USER MOD Set 3.2: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 3.3: A 8 CYS SG : rot -51:sc= -1.87! USER MOD Set 3.4: A 21 HIS : no HE2:sc= -2.49 X(o=-7.3,f=-7.8) USER MOD Set 3.5: A 25 HIS : no HD1:sc= -1.77 K(o=-7.3,f=-8.2) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.146) USER MOD Single : A 9 GLN :FLIP amide:sc= -0.181 F(o=-1.7!,f=-0.18) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.014 USER MOD Single : A 20 THR OG1 : rot 89:sc= 0.611 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -7.410 8.955 -2.377 1.00 0.00 N ATOM 26 CA PRO A 2 -6.767 7.744 -1.789 1.00 0.00 C ATOM 27 C PRO A 2 -6.362 6.764 -2.898 1.00 0.00 C ATOM 28 O PRO A 2 -6.682 6.946 -4.057 1.00 0.00 O ATOM 29 CB PRO A 2 -7.823 7.192 -0.844 1.00 0.00 C ATOM 30 CG PRO A 2 -9.145 7.618 -1.532 1.00 0.00 C ATOM 31 CD PRO A 2 -8.844 9.058 -1.973 1.00 0.00 C ATOM 0 HA PRO A 2 -5.839 7.949 -1.255 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.750 6.109 -0.741 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.732 7.614 0.157 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.386 6.976 -2.380 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.992 7.572 -0.847 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.481 9.375 -2.799 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.991 9.774 -1.164 1.00 0.00 H new ATOM 39 N PHE A 3 -5.664 5.747 -2.478 1.00 0.00 N ATOM 40 CA PHE A 3 -5.171 4.680 -3.403 1.00 0.00 C ATOM 41 C PHE A 3 -5.591 3.315 -2.865 1.00 0.00 C ATOM 42 O PHE A 3 -5.877 3.229 -1.694 1.00 0.00 O ATOM 43 CB PHE A 3 -3.660 4.847 -3.458 1.00 0.00 C ATOM 44 CG PHE A 3 -3.367 6.124 -4.262 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.234 6.070 -5.636 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.253 7.347 -3.622 1.00 0.00 C ATOM 47 CE1 PHE A 3 -2.991 7.217 -6.360 1.00 0.00 C ATOM 48 CE2 PHE A 3 -3.011 8.495 -4.345 1.00 0.00 C ATOM 49 CZ PHE A 3 -2.880 8.430 -5.716 1.00 0.00 C ATOM 0 H PHE A 3 -5.405 5.604 -1.502 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.588 4.757 -4.407 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.246 4.923 -2.453 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.195 3.981 -3.930 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.321 5.122 -6.146 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.355 7.401 -2.548 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -2.887 7.165 -7.434 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.924 9.445 -3.838 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.691 9.329 -6.284 1.00 0.00 H new ATOM 59 N GLN A 4 -5.631 2.293 -3.686 1.00 0.00 N ATOM 60 CA GLN A 4 -6.040 0.943 -3.169 1.00 0.00 C ATOM 61 C GLN A 4 -5.135 -0.190 -3.655 1.00 0.00 C ATOM 62 O GLN A 4 -4.553 -0.127 -4.721 1.00 0.00 O ATOM 63 CB GLN A 4 -7.508 0.660 -3.600 1.00 0.00 C ATOM 64 CG GLN A 4 -7.914 -0.793 -3.203 1.00 0.00 C ATOM 65 CD GLN A 4 -9.409 -1.038 -3.416 1.00 0.00 C ATOM 66 OE1 GLN A 4 -9.943 -0.828 -4.487 1.00 0.00 O ATOM 67 NE2 GLN A 4 -10.121 -1.489 -2.419 1.00 0.00 N ATOM 0 H GLN A 4 -5.402 2.330 -4.679 1.00 0.00 H new ATOM 0 HA GLN A 4 -5.948 0.971 -2.083 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.179 1.376 -3.125 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.611 0.793 -4.677 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.340 -1.506 -3.794 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.661 -0.969 -2.157 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.680 -1.668 -1.517 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -11.119 -1.663 -2.542 1.00 0.00 H new ATOM 76 N CYS A 5 -5.075 -1.199 -2.823 1.00 0.00 N ATOM 77 CA CYS A 5 -4.259 -2.413 -3.104 1.00 0.00 C ATOM 78 C CYS A 5 -5.201 -3.428 -3.744 1.00 0.00 C ATOM 79 O CYS A 5 -6.292 -3.656 -3.260 1.00 0.00 O ATOM 80 CB CYS A 5 -3.701 -2.943 -1.781 1.00 0.00 C ATOM 81 SG CYS A 5 -2.724 -4.463 -1.865 1.00 0.00 S ATOM 0 H CYS A 5 -5.575 -1.229 -1.934 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.420 -2.207 -3.768 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.082 -2.164 -1.336 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.537 -3.112 -1.102 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.907 -4.510 -0.855 1.00 0.00 H new ATOM 86 N LYS A 6 -4.738 -4.014 -4.819 1.00 0.00 N ATOM 87 CA LYS A 6 -5.565 -5.025 -5.546 1.00 0.00 C ATOM 88 C LYS A 6 -5.082 -6.416 -5.139 1.00 0.00 C ATOM 89 O LYS A 6 -4.981 -7.327 -5.938 1.00 0.00 O ATOM 90 CB LYS A 6 -5.390 -4.795 -7.068 1.00 0.00 C ATOM 91 CG LYS A 6 -5.824 -3.359 -7.479 1.00 0.00 C ATOM 92 CD LYS A 6 -7.307 -3.052 -7.118 1.00 0.00 C ATOM 93 CE LYS A 6 -8.275 -4.061 -7.776 1.00 0.00 C ATOM 94 NZ LYS A 6 -8.134 -4.035 -9.260 1.00 0.00 N ATOM 0 H LYS A 6 -3.820 -3.835 -5.226 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.623 -4.933 -5.299 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.348 -4.955 -7.344 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.981 -5.527 -7.618 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.177 -2.633 -6.986 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.683 -3.235 -8.553 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.432 -3.081 -6.036 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.559 -2.042 -7.441 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.070 -5.065 -7.404 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.302 -3.821 -7.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.892 -4.602 -9.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.201 -3.054 -9.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.210 -4.431 -9.528 1.00 0.00 H new ATOM 108 N THR A 7 -4.802 -6.508 -3.863 1.00 0.00 N ATOM 109 CA THR A 7 -4.319 -7.777 -3.259 1.00 0.00 C ATOM 110 C THR A 7 -5.081 -8.013 -1.955 1.00 0.00 C ATOM 111 O THR A 7 -5.560 -9.107 -1.723 1.00 0.00 O ATOM 112 CB THR A 7 -2.807 -7.675 -2.979 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.232 -7.331 -4.234 1.00 0.00 O ATOM 114 CG2 THR A 7 -2.257 -9.083 -2.664 1.00 0.00 C ATOM 0 H THR A 7 -4.892 -5.735 -3.203 1.00 0.00 H new ATOM 0 HA THR A 7 -4.490 -8.609 -3.942 1.00 0.00 H new ATOM 0 HB THR A 7 -2.598 -6.979 -2.166 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.261 -7.245 -4.136 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.187 -9.020 -2.465 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.766 -9.485 -1.788 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.429 -9.740 -3.517 1.00 0.00 H new ATOM 122 N CYS A 8 -5.173 -6.985 -1.141 1.00 0.00 N ATOM 123 CA CYS A 8 -5.900 -7.124 0.163 1.00 0.00 C ATOM 124 C CYS A 8 -6.998 -6.066 0.308 1.00 0.00 C ATOM 125 O CYS A 8 -7.642 -5.984 1.336 1.00 0.00 O ATOM 126 CB CYS A 8 -4.889 -6.988 1.308 1.00 0.00 C ATOM 127 SG CYS A 8 -4.076 -5.387 1.534 1.00 0.00 S ATOM 0 H CYS A 8 -4.779 -6.062 -1.322 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.379 -8.102 0.195 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.401 -7.237 2.237 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.113 -7.739 1.160 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.576 -4.991 0.402 1.00 0.00 H new ATOM 132 N GLN A 9 -7.176 -5.292 -0.734 1.00 0.00 N ATOM 133 CA GLN A 9 -8.211 -4.210 -0.751 1.00 0.00 C ATOM 134 C GLN A 9 -8.037 -3.288 0.460 1.00 0.00 C ATOM 135 O GLN A 9 -8.946 -3.028 1.225 1.00 0.00 O ATOM 136 CB GLN A 9 -9.637 -4.846 -0.737 1.00 0.00 C ATOM 137 CG GLN A 9 -9.781 -5.894 -1.861 1.00 0.00 C ATOM 138 CD GLN A 9 -9.415 -5.294 -3.223 1.00 0.00 C ATOM 139 OE1 GLN A 9 -8.450 -5.847 -3.905 1.00 0.00 O flip ATOM 140 NE2 GLN A 9 -9.996 -4.329 -3.677 1.00 0.00 N flip ATOM 0 H GLN A 9 -6.634 -5.367 -1.595 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.090 -3.619 -1.659 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.821 -5.315 0.229 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.389 -4.067 -0.862 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -9.137 -6.748 -1.651 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -10.805 -6.266 -1.887 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -10.751 -3.893 -3.148 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -9.729 -3.955 -4.587 1.00 0.00 H new ATOM 149 N ARG A 10 -6.820 -2.828 0.568 1.00 0.00 N ATOM 150 CA ARG A 10 -6.415 -1.904 1.666 1.00 0.00 C ATOM 151 C ARG A 10 -6.311 -0.562 0.952 1.00 0.00 C ATOM 152 O ARG A 10 -6.077 -0.549 -0.238 1.00 0.00 O ATOM 153 CB ARG A 10 -5.071 -2.393 2.225 1.00 0.00 C ATOM 154 CG ARG A 10 -4.557 -1.454 3.332 1.00 0.00 C ATOM 155 CD ARG A 10 -3.353 -2.140 3.998 1.00 0.00 C ATOM 156 NE ARG A 10 -2.659 -1.157 4.886 1.00 0.00 N ATOM 157 CZ ARG A 10 -2.513 -1.372 6.169 1.00 0.00 C ATOM 158 NH1 ARG A 10 -2.395 -2.592 6.622 1.00 0.00 N ATOM 159 NH2 ARG A 10 -2.488 -0.340 6.965 1.00 0.00 N ATOM 0 H ARG A 10 -6.067 -3.062 -0.079 1.00 0.00 H new ATOM 0 HA ARG A 10 -7.094 -1.846 2.516 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.184 -3.402 2.623 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.337 -2.448 1.421 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.266 -0.491 2.913 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.341 -1.259 4.064 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.684 -3.002 4.578 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.665 -2.512 3.239 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.290 -0.297 4.481 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.416 -3.380 5.975 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.281 -2.756 7.622 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.581 0.601 6.583 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.376 -0.474 7.970 1.00 0.00 H new ATOM 173 N LYS A 11 -6.477 0.516 1.669 1.00 0.00 N ATOM 174 CA LYS A 11 -6.396 1.857 1.014 1.00 0.00 C ATOM 175 C LYS A 11 -5.223 2.674 1.580 1.00 0.00 C ATOM 176 O LYS A 11 -4.756 2.399 2.667 1.00 0.00 O ATOM 177 CB LYS A 11 -7.767 2.521 1.265 1.00 0.00 C ATOM 178 CG LYS A 11 -7.959 3.820 0.459 1.00 0.00 C ATOM 179 CD LYS A 11 -9.366 4.412 0.733 1.00 0.00 C ATOM 180 CE LYS A 11 -10.461 3.511 0.124 1.00 0.00 C ATOM 181 NZ LYS A 11 -11.792 4.154 0.306 1.00 0.00 N ATOM 0 H LYS A 11 -6.664 0.529 2.672 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.198 1.786 -0.056 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.559 1.818 1.006 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.870 2.740 2.328 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.191 4.544 0.732 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.842 3.618 -0.606 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.523 4.509 1.807 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.434 5.414 0.309 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.266 3.349 -0.936 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.450 2.532 0.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.530 3.547 -0.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.978 4.287 1.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.799 5.078 -0.171 1.00 0.00 H new ATOM 195 N PHE A 12 -4.782 3.654 0.823 1.00 0.00 N ATOM 196 CA PHE A 12 -3.647 4.523 1.248 1.00 0.00 C ATOM 197 C PHE A 12 -3.969 5.986 0.955 1.00 0.00 C ATOM 198 O PHE A 12 -5.050 6.304 0.502 1.00 0.00 O ATOM 199 CB PHE A 12 -2.400 4.022 0.484 1.00 0.00 C ATOM 200 CG PHE A 12 -2.137 2.592 0.978 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.424 2.381 2.141 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.632 1.503 0.283 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.212 1.103 2.606 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.421 0.223 0.747 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.710 0.027 1.909 1.00 0.00 C ATOM 0 H PHE A 12 -5.173 3.888 -0.089 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.464 4.466 2.321 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.572 4.036 -0.592 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.541 4.664 0.678 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.030 3.224 2.689 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.188 1.657 -0.630 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.655 0.945 3.518 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.812 -0.623 0.201 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.543 -0.975 2.275 1.00 0.00 H new ATOM 215 N SER A 13 -3.000 6.820 1.219 1.00 0.00 N ATOM 216 CA SER A 13 -3.138 8.291 0.998 1.00 0.00 C ATOM 217 C SER A 13 -2.399 8.707 -0.276 1.00 0.00 C ATOM 218 O SER A 13 -2.901 9.516 -1.034 1.00 0.00 O ATOM 219 CB SER A 13 -2.565 9.009 2.232 1.00 0.00 C ATOM 220 OG SER A 13 -1.281 8.440 2.446 1.00 0.00 O ATOM 0 H SER A 13 -2.093 6.536 1.589 1.00 0.00 H new ATOM 0 HA SER A 13 -4.185 8.563 0.868 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.494 10.083 2.062 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.207 8.866 3.101 1.00 0.00 H new ATOM 0 HG SER A 13 -0.603 9.148 2.434 1.00 0.00 H new ATOM 226 N ARG A 14 -1.234 8.142 -0.470 1.00 0.00 N ATOM 227 CA ARG A 14 -0.414 8.463 -1.680 1.00 0.00 C ATOM 228 C ARG A 14 -0.278 7.218 -2.565 1.00 0.00 C ATOM 229 O ARG A 14 -0.517 6.106 -2.135 1.00 0.00 O ATOM 230 CB ARG A 14 0.983 8.923 -1.244 1.00 0.00 C ATOM 231 CG ARG A 14 0.926 10.233 -0.483 1.00 0.00 C ATOM 232 CD ARG A 14 2.358 10.577 -0.052 1.00 0.00 C ATOM 233 NE ARG A 14 2.406 12.043 0.165 1.00 0.00 N ATOM 234 CZ ARG A 14 3.340 12.763 -0.394 1.00 0.00 C ATOM 235 NH1 ARG A 14 4.590 12.492 -0.132 1.00 0.00 N ATOM 236 NH2 ARG A 14 2.995 13.730 -1.197 1.00 0.00 N ATOM 0 H ARG A 14 -0.811 7.465 0.165 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.907 9.256 -2.243 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.440 8.157 -0.617 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.619 9.038 -2.122 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.514 11.023 -1.110 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.275 10.144 0.386 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.625 10.043 0.860 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.074 10.277 -0.818 1.00 0.00 H new ATOM 0 HE ARG A 14 1.705 12.491 0.755 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.824 11.727 0.501 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.332 13.045 -0.560 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.008 13.914 -1.380 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.712 14.303 -1.643 1.00 0.00 H new ATOM 250 N SER A 15 0.124 7.453 -3.787 1.00 0.00 N ATOM 251 CA SER A 15 0.301 6.332 -4.760 1.00 0.00 C ATOM 252 C SER A 15 1.633 5.656 -4.428 1.00 0.00 C ATOM 253 O SER A 15 1.778 4.458 -4.563 1.00 0.00 O ATOM 254 CB SER A 15 0.312 6.906 -6.193 1.00 0.00 C ATOM 255 OG SER A 15 1.426 7.787 -6.282 1.00 0.00 O ATOM 0 H SER A 15 0.339 8.379 -4.156 1.00 0.00 H new ATOM 0 HA SER A 15 -0.510 5.606 -4.695 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.394 6.105 -6.928 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.617 7.437 -6.403 1.00 0.00 H new ATOM 0 HG SER A 15 1.468 8.172 -7.182 1.00 0.00 H new ATOM 261 N ASP A 16 2.570 6.456 -3.982 1.00 0.00 N ATOM 262 CA ASP A 16 3.909 5.925 -3.620 1.00 0.00 C ATOM 263 C ASP A 16 3.694 5.091 -2.359 1.00 0.00 C ATOM 264 O ASP A 16 4.343 4.082 -2.175 1.00 0.00 O ATOM 265 CB ASP A 16 4.876 7.116 -3.377 1.00 0.00 C ATOM 266 CG ASP A 16 4.245 8.200 -2.477 1.00 0.00 C ATOM 267 OD1 ASP A 16 4.075 7.925 -1.301 1.00 0.00 O ATOM 268 OD2 ASP A 16 3.964 9.252 -3.025 1.00 0.00 O ATOM 0 H ASP A 16 2.458 7.462 -3.854 1.00 0.00 H new ATOM 0 HA ASP A 16 4.354 5.312 -4.403 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.793 6.750 -2.915 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.155 7.557 -4.334 1.00 0.00 H new ATOM 273 N HIS A 17 2.784 5.532 -1.519 1.00 0.00 N ATOM 274 CA HIS A 17 2.505 4.770 -0.268 1.00 0.00 C ATOM 275 C HIS A 17 1.969 3.409 -0.725 1.00 0.00 C ATOM 276 O HIS A 17 2.540 2.386 -0.400 1.00 0.00 O ATOM 277 CB HIS A 17 1.459 5.538 0.585 1.00 0.00 C ATOM 278 CG HIS A 17 2.134 6.687 1.357 1.00 0.00 C ATOM 279 ND1 HIS A 17 1.519 7.566 2.079 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.470 7.042 1.479 1.00 0.00 C ATOM 281 CE1 HIS A 17 2.372 8.386 2.604 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.598 8.097 2.257 1.00 0.00 N ATOM 0 H HIS A 17 2.230 6.379 -1.648 1.00 0.00 H new ATOM 0 HA HIS A 17 3.391 4.646 0.355 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.676 5.936 -0.060 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.979 4.854 1.285 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.509 7.607 2.215 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.290 6.525 1.003 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.103 9.209 3.250 1.00 0.00 H new ATOM 290 N LEU A 18 0.884 3.438 -1.463 1.00 0.00 N ATOM 291 CA LEU A 18 0.268 2.176 -1.986 1.00 0.00 C ATOM 292 C LEU A 18 1.376 1.234 -2.508 1.00 0.00 C ATOM 293 O LEU A 18 1.449 0.092 -2.107 1.00 0.00 O ATOM 294 CB LEU A 18 -0.710 2.539 -3.124 1.00 0.00 C ATOM 295 CG LEU A 18 -1.239 1.251 -3.815 1.00 0.00 C ATOM 296 CD1 LEU A 18 -2.146 0.463 -2.864 1.00 0.00 C ATOM 297 CD2 LEU A 18 -2.001 1.631 -5.105 1.00 0.00 C ATOM 0 H LEU A 18 0.394 4.292 -1.728 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.274 1.664 -1.191 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.545 3.114 -2.725 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.208 3.172 -3.856 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.393 0.615 -4.077 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.506 -0.435 -3.366 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.583 0.181 -1.975 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.995 1.082 -2.574 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.371 0.727 -5.588 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.841 2.278 -4.854 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.329 2.156 -5.784 1.00 0.00 H new ATOM 309 N LYS A 19 2.205 1.733 -3.395 1.00 0.00 N ATOM 310 CA LYS A 19 3.306 0.884 -3.946 1.00 0.00 C ATOM 311 C LYS A 19 4.162 0.269 -2.820 1.00 0.00 C ATOM 312 O LYS A 19 4.291 -0.936 -2.754 1.00 0.00 O ATOM 313 CB LYS A 19 4.214 1.728 -4.868 1.00 0.00 C ATOM 314 CG LYS A 19 5.231 0.780 -5.569 1.00 0.00 C ATOM 315 CD LYS A 19 4.521 -0.087 -6.652 1.00 0.00 C ATOM 316 CE LYS A 19 5.433 -1.259 -7.051 1.00 0.00 C ATOM 317 NZ LYS A 19 5.384 -2.326 -6.006 1.00 0.00 N ATOM 0 H LYS A 19 2.166 2.685 -3.758 1.00 0.00 H new ATOM 0 HA LYS A 19 2.846 0.075 -4.514 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.614 2.254 -5.610 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.741 2.486 -4.289 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.025 1.367 -6.030 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.702 0.133 -4.829 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.574 -0.464 -6.267 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.290 0.522 -7.526 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.117 -1.665 -8.012 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.457 -0.907 -7.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.335 -2.726 -5.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.052 -1.918 -5.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.731 -3.077 -6.307 1.00 0.00 H new ATOM 331 N THR A 20 4.732 1.097 -1.978 1.00 0.00 N ATOM 332 CA THR A 20 5.579 0.589 -0.846 1.00 0.00 C ATOM 333 C THR A 20 4.926 -0.644 -0.210 1.00 0.00 C ATOM 334 O THR A 20 5.563 -1.650 0.039 1.00 0.00 O ATOM 335 CB THR A 20 5.735 1.727 0.182 1.00 0.00 C ATOM 336 OG1 THR A 20 6.359 2.754 -0.574 1.00 0.00 O ATOM 337 CG2 THR A 20 6.775 1.391 1.264 1.00 0.00 C ATOM 0 H THR A 20 4.647 2.112 -2.025 1.00 0.00 H new ATOM 0 HA THR A 20 6.562 0.288 -1.209 1.00 0.00 H new ATOM 0 HB THR A 20 4.776 1.948 0.651 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.673 3.311 -0.997 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.851 2.221 1.966 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.467 0.492 1.798 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.745 1.221 0.796 1.00 0.00 H new ATOM 345 N HIS A 21 3.651 -0.485 0.017 1.00 0.00 N ATOM 346 CA HIS A 21 2.824 -1.561 0.623 1.00 0.00 C ATOM 347 C HIS A 21 2.687 -2.819 -0.278 1.00 0.00 C ATOM 348 O HIS A 21 3.031 -3.896 0.158 1.00 0.00 O ATOM 349 CB HIS A 21 1.429 -0.963 0.934 1.00 0.00 C ATOM 350 CG HIS A 21 0.473 -2.106 1.249 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.309 -2.657 2.406 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.379 -2.793 0.403 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.561 -3.608 2.308 1.00 0.00 C ATOM 354 NE2 HIS A 21 -1.006 -3.722 1.084 1.00 0.00 N ATOM 0 H HIS A 21 3.137 0.369 -0.199 1.00 0.00 H new ATOM 0 HA HIS A 21 3.322 -1.907 1.529 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.491 -0.277 1.779 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.065 -0.388 0.083 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.791 -2.384 3.263 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.507 -2.596 -0.651 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.880 -4.229 3.132 1.00 0.00 H new ATOM 362 N THR A 22 2.202 -2.663 -1.488 1.00 0.00 N ATOM 363 CA THR A 22 2.016 -3.800 -2.432 1.00 0.00 C ATOM 364 C THR A 22 3.279 -4.631 -2.602 1.00 0.00 C ATOM 365 O THR A 22 3.210 -5.817 -2.870 1.00 0.00 O ATOM 366 CB THR A 22 1.557 -3.233 -3.787 1.00 0.00 C ATOM 367 OG1 THR A 22 2.510 -2.266 -4.197 1.00 0.00 O ATOM 368 CG2 THR A 22 0.198 -2.511 -3.695 1.00 0.00 C ATOM 0 H THR A 22 1.919 -1.760 -1.868 1.00 0.00 H new ATOM 0 HA THR A 22 1.263 -4.472 -2.021 1.00 0.00 H new ATOM 0 HB THR A 22 1.462 -4.067 -4.482 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.144 -2.102 -3.468 1.00 0.00 H new ATOM 0 HG21 THR A 22 -0.079 -2.130 -4.678 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.563 -3.211 -3.349 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.274 -1.681 -2.993 1.00 0.00 H new ATOM 376 N ARG A 23 4.406 -3.981 -2.443 1.00 0.00 N ATOM 377 CA ARG A 23 5.693 -4.713 -2.586 1.00 0.00 C ATOM 378 C ARG A 23 6.055 -5.447 -1.262 1.00 0.00 C ATOM 379 O ARG A 23 7.179 -5.467 -0.802 1.00 0.00 O ATOM 380 CB ARG A 23 6.766 -3.688 -2.964 1.00 0.00 C ATOM 381 CG ARG A 23 7.993 -4.443 -3.505 1.00 0.00 C ATOM 382 CD ARG A 23 9.128 -3.477 -3.803 1.00 0.00 C ATOM 383 NE ARG A 23 9.521 -2.768 -2.547 1.00 0.00 N ATOM 384 CZ ARG A 23 9.507 -1.463 -2.497 1.00 0.00 C ATOM 385 NH1 ARG A 23 8.398 -0.846 -2.198 1.00 0.00 N ATOM 386 NH2 ARG A 23 10.611 -0.815 -2.749 1.00 0.00 N ATOM 0 H ARG A 23 4.486 -2.988 -2.223 1.00 0.00 H new ATOM 0 HA ARG A 23 5.618 -5.476 -3.360 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.383 -2.999 -3.717 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.042 -3.090 -2.095 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.321 -5.184 -2.776 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.723 -4.985 -4.411 1.00 0.00 H new ATOM 0 HD2 ARG A 23 9.982 -4.017 -4.211 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.817 -2.756 -4.559 1.00 0.00 H new ATOM 0 HE ARG A 23 9.801 -3.305 -1.726 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.552 -1.382 -2.006 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.377 0.173 -2.156 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.462 -1.328 -2.979 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.623 0.204 -2.716 1.00 0.00 H new ATOM 400 N THR A 24 5.028 -6.030 -0.707 1.00 0.00 N ATOM 401 CA THR A 24 5.074 -6.817 0.565 1.00 0.00 C ATOM 402 C THR A 24 4.332 -8.135 0.263 1.00 0.00 C ATOM 403 O THR A 24 4.528 -9.131 0.932 1.00 0.00 O ATOM 404 CB THR A 24 4.365 -6.026 1.715 1.00 0.00 C ATOM 405 OG1 THR A 24 4.822 -6.689 2.886 1.00 0.00 O ATOM 406 CG2 THR A 24 2.832 -6.254 1.807 1.00 0.00 C ATOM 0 H THR A 24 4.093 -5.989 -1.114 1.00 0.00 H new ATOM 0 HA THR A 24 6.096 -7.004 0.895 1.00 0.00 H new ATOM 0 HB THR A 24 4.567 -4.964 1.574 1.00 0.00 H new ATOM 0 HG1 THR A 24 4.431 -6.263 3.677 1.00 0.00 H new ATOM 0 HG21 THR A 24 2.426 -5.667 2.631 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.361 -5.944 0.874 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.631 -7.311 1.981 1.00 0.00 H new ATOM 414 N HIS A 25 3.495 -8.069 -0.748 1.00 0.00 N ATOM 415 CA HIS A 25 2.679 -9.232 -1.209 1.00 0.00 C ATOM 416 C HIS A 25 3.440 -9.792 -2.412 1.00 0.00 C ATOM 417 O HIS A 25 3.662 -10.981 -2.517 1.00 0.00 O ATOM 418 CB HIS A 25 1.309 -8.823 -1.736 1.00 0.00 C ATOM 419 CG HIS A 25 0.376 -8.150 -0.732 1.00 0.00 C ATOM 420 ND1 HIS A 25 0.029 -8.598 0.431 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.306 -6.957 -0.864 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.800 -7.767 0.985 1.00 0.00 C ATOM 423 NE2 HIS A 25 -1.032 -6.736 0.208 1.00 0.00 N ATOM 0 H HIS A 25 3.342 -7.219 -1.291 1.00 0.00 H new ATOM 0 HA HIS A 25 2.533 -9.920 -0.377 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.454 -8.145 -2.577 1.00 0.00 H new ATOM 0 HB3 HIS A 25 0.812 -9.712 -2.124 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.251 -6.303 -1.721 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.242 -7.907 1.960 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -1.641 -5.939 0.395 1.00 0.00 H new