USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 245 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 NoAdj-H: A 21 HIS HE2 : A 21 HIS NE2 : A 30 ZNZN :(H bumps) USER MOD NoAdj-H: A 25 HIS HE2 : A 25 HIS NE2 : A 30 ZNZN :(H bumps) USER MOD Set 1.1: A 13 SER OG : rot 180:sc= 0.283 USER MOD Set 1.2: A 17 HIS : no HE2:sc= -2.73! K(o=-2.4!,f=-4.8) USER MOD Set 2.1: A 6 LYS NZ :NH3+ -109:sc= 0.622 (180deg=-0.00486) USER MOD Set 2.2: A 9 GLN : amide:sc= -1.01 K(o=-0.39,f=-1.5) USER MOD Single : A 1 LYS N :NH3+ -125:sc= -0.796 (180deg=-2.76!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN :FLIP amide:sc= -1.4 F(o=-5.2!,f=-1.4) USER MOD Single : A 7 THR OG1 : rot -134:sc= 0.0027 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0.00053 USER MOD Single : A 19 LYS NZ :NH3+ 171:sc=-0.00791 (180deg=-0.125) USER MOD Single : A 20 THR OG1 : rot 119:sc= 0.792 USER MOD Single : A 22 THR OG1 : rot -88:sc= 0.401 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 94:sc= 0.82 USER MOD Single : A 29 LYS NZ :NH3+ -129:sc= -0.0752 (180deg=-0.523) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.416 11.802 -1.855 1.00 0.00 N ATOM 2 CA LYS A 1 -8.208 11.105 -3.159 1.00 0.00 C ATOM 3 C LYS A 1 -7.322 9.853 -2.914 1.00 0.00 C ATOM 4 O LYS A 1 -6.230 9.753 -3.442 1.00 0.00 O ATOM 5 CB LYS A 1 -7.513 12.075 -4.164 1.00 0.00 C ATOM 6 CG LYS A 1 -8.349 13.373 -4.382 1.00 0.00 C ATOM 7 CD LYS A 1 -9.741 13.097 -5.012 1.00 0.00 C ATOM 8 CE LYS A 1 -9.592 12.490 -6.423 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.934 12.328 -7.052 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.435 11.913 -1.680 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.992 11.240 -1.089 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.966 12.739 -1.886 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.165 10.797 -3.581 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.523 12.338 -3.791 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.370 11.569 -5.119 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.483 13.878 -3.425 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.793 14.053 -5.027 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.305 12.415 -4.375 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -10.310 14.025 -5.068 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.967 13.134 -7.041 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.091 11.524 -6.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.825 11.919 -8.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -11.517 11.696 -6.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -11.397 13.256 -7.126 1.00 0.00 H new ATOM 25 N PRO A 2 -7.816 8.927 -2.118 1.00 0.00 N ATOM 26 CA PRO A 2 -7.058 7.713 -1.689 1.00 0.00 C ATOM 27 C PRO A 2 -6.688 6.776 -2.844 1.00 0.00 C ATOM 28 O PRO A 2 -7.077 6.964 -3.981 1.00 0.00 O ATOM 29 CB PRO A 2 -7.974 7.051 -0.657 1.00 0.00 C ATOM 30 CG PRO A 2 -9.378 7.447 -1.163 1.00 0.00 C ATOM 31 CD PRO A 2 -9.192 8.927 -1.536 1.00 0.00 C ATOM 0 HA PRO A 2 -6.084 7.974 -1.276 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.841 5.969 -0.630 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.785 7.421 0.351 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.684 6.848 -2.020 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.139 7.315 -0.394 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.939 9.264 -2.254 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.268 9.580 -0.667 1.00 0.00 H new ATOM 39 N PHE A 3 -5.926 5.786 -2.463 1.00 0.00 N ATOM 40 CA PHE A 3 -5.427 4.729 -3.395 1.00 0.00 C ATOM 41 C PHE A 3 -5.916 3.386 -2.850 1.00 0.00 C ATOM 42 O PHE A 3 -6.307 3.320 -1.703 1.00 0.00 O ATOM 43 CB PHE A 3 -3.902 4.788 -3.413 1.00 0.00 C ATOM 44 CG PHE A 3 -3.428 6.036 -4.170 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.453 7.280 -3.566 1.00 0.00 C ATOM 46 CD2 PHE A 3 -2.970 5.926 -5.469 1.00 0.00 C ATOM 47 CE1 PHE A 3 -3.027 8.397 -4.252 1.00 0.00 C ATOM 48 CE2 PHE A 3 -2.545 7.043 -6.155 1.00 0.00 C ATOM 49 CZ PHE A 3 -2.573 8.279 -5.546 1.00 0.00 C ATOM 0 H PHE A 3 -5.615 5.661 -1.500 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.791 4.868 -4.413 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.520 4.806 -2.392 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.502 3.892 -3.888 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.808 7.377 -2.551 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -2.945 4.959 -5.949 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.049 9.365 -3.774 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.190 6.950 -7.171 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.239 9.154 -6.084 1.00 0.00 H new ATOM 59 N GLN A 4 -5.884 2.367 -3.670 1.00 0.00 N ATOM 60 CA GLN A 4 -6.346 1.015 -3.218 1.00 0.00 C ATOM 61 C GLN A 4 -5.385 -0.080 -3.694 1.00 0.00 C ATOM 62 O GLN A 4 -4.804 0.032 -4.756 1.00 0.00 O ATOM 63 CB GLN A 4 -7.760 0.779 -3.799 1.00 0.00 C ATOM 64 CG GLN A 4 -8.433 -0.509 -3.283 1.00 0.00 C ATOM 65 CD GLN A 4 -8.736 -0.388 -1.787 1.00 0.00 C ATOM 66 OE1 GLN A 4 -8.329 -1.338 -0.998 1.00 0.00 O flip ATOM 67 NE2 GLN A 4 -9.341 0.559 -1.326 1.00 0.00 N flip ATOM 0 H GLN A 4 -5.558 2.411 -4.635 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.369 0.976 -2.129 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.392 1.633 -3.553 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.694 0.734 -4.886 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.356 -0.691 -3.834 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.781 -1.364 -3.461 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.662 1.307 -1.941 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.528 0.606 -0.324 1.00 0.00 H new ATOM 76 N CYS A 5 -5.251 -1.107 -2.892 1.00 0.00 N ATOM 77 CA CYS A 5 -4.364 -2.249 -3.231 1.00 0.00 C ATOM 78 C CYS A 5 -5.380 -3.303 -3.651 1.00 0.00 C ATOM 79 O CYS A 5 -6.337 -3.518 -2.930 1.00 0.00 O ATOM 80 CB CYS A 5 -3.606 -2.715 -1.998 1.00 0.00 C ATOM 81 SG CYS A 5 -2.727 -4.287 -2.187 1.00 0.00 S ATOM 0 H CYS A 5 -5.733 -1.198 -1.998 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.609 -2.023 -3.984 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.886 -1.945 -1.720 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.310 -2.807 -1.171 1.00 0.00 H new ATOM 86 N LYS A 6 -5.157 -3.919 -4.782 1.00 0.00 N ATOM 87 CA LYS A 6 -6.109 -4.965 -5.265 1.00 0.00 C ATOM 88 C LYS A 6 -5.464 -6.340 -5.085 1.00 0.00 C ATOM 89 O LYS A 6 -5.529 -7.205 -5.937 1.00 0.00 O ATOM 90 CB LYS A 6 -6.434 -4.700 -6.757 1.00 0.00 C ATOM 91 CG LYS A 6 -7.204 -3.372 -6.957 1.00 0.00 C ATOM 92 CD LYS A 6 -8.565 -3.413 -6.220 1.00 0.00 C ATOM 93 CE LYS A 6 -9.437 -2.243 -6.715 1.00 0.00 C ATOM 94 NZ LYS A 6 -10.731 -2.210 -5.976 1.00 0.00 N ATOM 0 H LYS A 6 -4.358 -3.744 -5.392 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.037 -4.934 -4.694 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.507 -4.671 -7.330 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.027 -5.525 -7.151 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.607 -2.540 -6.583 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.366 -3.196 -8.020 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.067 -4.362 -6.408 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.413 -3.340 -5.143 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.907 -1.301 -6.575 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.624 -2.347 -7.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.501 -2.500 -6.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.686 -2.862 -5.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.910 -1.245 -5.633 1.00 0.00 H new ATOM 108 N THR A 7 -4.854 -6.468 -3.937 1.00 0.00 N ATOM 109 CA THR A 7 -4.160 -7.722 -3.538 1.00 0.00 C ATOM 110 C THR A 7 -4.742 -8.098 -2.173 1.00 0.00 C ATOM 111 O THR A 7 -4.988 -9.261 -1.921 1.00 0.00 O ATOM 112 CB THR A 7 -2.639 -7.487 -3.419 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.210 -7.063 -4.709 1.00 0.00 O ATOM 114 CG2 THR A 7 -1.924 -8.836 -3.207 1.00 0.00 C ATOM 0 H THR A 7 -4.808 -5.727 -3.237 1.00 0.00 H new ATOM 0 HA THR A 7 -4.306 -8.511 -4.276 1.00 0.00 H new ATOM 0 HB THR A 7 -2.428 -6.788 -2.609 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.395 -7.547 -4.958 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.850 -8.669 -3.123 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.291 -9.303 -2.293 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.124 -9.491 -4.055 1.00 0.00 H new ATOM 122 N CYS A 8 -4.946 -7.103 -1.333 1.00 0.00 N ATOM 123 CA CYS A 8 -5.517 -7.383 0.027 1.00 0.00 C ATOM 124 C CYS A 8 -6.803 -6.603 0.187 1.00 0.00 C ATOM 125 O CYS A 8 -7.703 -7.048 0.872 1.00 0.00 O ATOM 126 CB CYS A 8 -4.511 -6.968 1.113 1.00 0.00 C ATOM 127 SG CYS A 8 -4.016 -5.231 1.195 1.00 0.00 S ATOM 0 H CYS A 8 -4.744 -6.122 -1.528 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.719 -8.449 0.130 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.933 -7.241 2.080 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.610 -7.566 0.979 1.00 0.00 H new ATOM 132 N GLN A 9 -6.809 -5.461 -0.452 1.00 0.00 N ATOM 133 CA GLN A 9 -7.956 -4.510 -0.464 1.00 0.00 C ATOM 134 C GLN A 9 -7.824 -3.536 0.713 1.00 0.00 C ATOM 135 O GLN A 9 -8.700 -3.386 1.544 1.00 0.00 O ATOM 136 CB GLN A 9 -9.308 -5.315 -0.410 1.00 0.00 C ATOM 137 CG GLN A 9 -10.348 -4.595 -1.273 1.00 0.00 C ATOM 138 CD GLN A 9 -10.014 -4.701 -2.782 1.00 0.00 C ATOM 139 OE1 GLN A 9 -10.619 -4.049 -3.606 1.00 0.00 O ATOM 140 NE2 GLN A 9 -9.070 -5.500 -3.211 1.00 0.00 N ATOM 0 H GLN A 9 -6.012 -5.134 -0.999 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.953 -3.926 -1.384 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.156 -6.332 -0.772 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -9.660 -5.392 0.619 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -11.333 -5.023 -1.088 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -10.397 -3.545 -0.984 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -8.539 -6.064 -2.548 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -8.865 -5.558 -4.209 1.00 0.00 H new ATOM 149 N ARG A 10 -6.681 -2.898 0.712 1.00 0.00 N ATOM 150 CA ARG A 10 -6.325 -1.888 1.758 1.00 0.00 C ATOM 151 C ARG A 10 -6.213 -0.568 1.002 1.00 0.00 C ATOM 152 O ARG A 10 -5.940 -0.592 -0.181 1.00 0.00 O ATOM 153 CB ARG A 10 -4.967 -2.242 2.402 1.00 0.00 C ATOM 154 CG ARG A 10 -4.667 -1.227 3.529 1.00 0.00 C ATOM 155 CD ARG A 10 -3.340 -1.547 4.221 1.00 0.00 C ATOM 156 NE ARG A 10 -3.210 -0.589 5.357 1.00 0.00 N ATOM 157 CZ ARG A 10 -2.235 0.278 5.390 1.00 0.00 C ATOM 158 NH1 ARG A 10 -2.328 1.384 4.703 1.00 0.00 N ATOM 159 NH2 ARG A 10 -1.188 0.003 6.119 1.00 0.00 N ATOM 0 H ARG A 10 -5.957 -3.040 0.008 1.00 0.00 H new ATOM 0 HA ARG A 10 -7.062 -1.848 2.560 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.993 -3.255 2.804 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.176 -2.217 1.652 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.631 -0.219 3.115 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.475 -1.242 4.261 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.328 -2.576 4.579 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.506 -1.441 3.527 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.891 -0.612 6.116 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.160 1.568 4.143 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.568 2.064 4.726 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.147 -0.871 6.644 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.411 0.662 6.164 1.00 0.00 H new ATOM 173 N LYS A 11 -6.414 0.535 1.680 1.00 0.00 N ATOM 174 CA LYS A 11 -6.313 1.845 0.971 1.00 0.00 C ATOM 175 C LYS A 11 -5.133 2.651 1.510 1.00 0.00 C ATOM 176 O LYS A 11 -4.557 2.320 2.532 1.00 0.00 O ATOM 177 CB LYS A 11 -7.639 2.637 1.158 1.00 0.00 C ATOM 178 CG LYS A 11 -7.788 3.336 2.541 1.00 0.00 C ATOM 179 CD LYS A 11 -7.762 2.334 3.715 1.00 0.00 C ATOM 180 CE LYS A 11 -8.070 3.083 5.025 1.00 0.00 C ATOM 181 NZ LYS A 11 -8.063 2.128 6.171 1.00 0.00 N ATOM 0 H LYS A 11 -6.639 0.585 2.674 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.148 1.666 -0.092 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.709 3.392 0.375 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.477 1.954 1.019 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.983 4.060 2.667 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.724 3.893 2.564 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.496 1.545 3.552 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.786 1.853 3.777 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.330 3.866 5.189 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.041 3.572 4.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.272 2.641 7.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.785 1.396 6.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.127 1.681 6.244 1.00 0.00 H new ATOM 195 N PHE A 12 -4.814 3.692 0.782 1.00 0.00 N ATOM 196 CA PHE A 12 -3.679 4.588 1.158 1.00 0.00 C ATOM 197 C PHE A 12 -4.077 6.040 0.893 1.00 0.00 C ATOM 198 O PHE A 12 -5.173 6.306 0.440 1.00 0.00 O ATOM 199 CB PHE A 12 -2.447 4.137 0.317 1.00 0.00 C ATOM 200 CG PHE A 12 -2.174 2.663 0.678 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.346 2.343 1.736 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.786 1.639 -0.030 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.137 1.027 2.082 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.577 0.322 0.321 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.754 0.023 1.375 1.00 0.00 C ATOM 0 H PHE A 12 -5.302 3.963 -0.072 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.427 4.521 2.216 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.648 4.243 -0.749 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.579 4.757 0.541 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.860 3.129 2.295 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.432 1.875 -0.863 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.488 0.783 2.910 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.060 -0.470 -0.232 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.589 -1.008 1.652 1.00 0.00 H new ATOM 215 N SER A 13 -3.161 6.925 1.179 1.00 0.00 N ATOM 216 CA SER A 13 -3.383 8.393 0.984 1.00 0.00 C ATOM 217 C SER A 13 -2.640 8.876 -0.264 1.00 0.00 C ATOM 218 O SER A 13 -3.187 9.613 -1.062 1.00 0.00 O ATOM 219 CB SER A 13 -2.876 9.123 2.244 1.00 0.00 C ATOM 220 OG SER A 13 -1.554 8.648 2.456 1.00 0.00 O ATOM 0 H SER A 13 -2.241 6.687 1.550 1.00 0.00 H new ATOM 0 HA SER A 13 -4.443 8.604 0.839 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.886 10.204 2.101 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.512 8.909 3.103 1.00 0.00 H new ATOM 0 HG SER A 13 -1.174 9.081 3.249 1.00 0.00 H new ATOM 226 N ARG A 14 -1.414 8.435 -0.384 1.00 0.00 N ATOM 227 CA ARG A 14 -0.552 8.813 -1.548 1.00 0.00 C ATOM 228 C ARG A 14 -0.346 7.589 -2.449 1.00 0.00 C ATOM 229 O ARG A 14 -0.899 6.534 -2.203 1.00 0.00 O ATOM 230 CB ARG A 14 0.801 9.307 -1.020 1.00 0.00 C ATOM 231 CG ARG A 14 0.660 10.609 -0.245 1.00 0.00 C ATOM 232 CD ARG A 14 2.032 10.927 0.364 1.00 0.00 C ATOM 233 NE ARG A 14 2.112 12.395 0.559 1.00 0.00 N ATOM 234 CZ ARG A 14 3.163 13.056 0.157 1.00 0.00 C ATOM 235 NH1 ARG A 14 4.336 12.724 0.621 1.00 0.00 N ATOM 236 NH2 ARG A 14 3.008 14.028 -0.699 1.00 0.00 N ATOM 0 H ARG A 14 -0.964 7.816 0.290 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.030 9.603 -2.127 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.240 8.546 -0.376 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.487 9.453 -1.855 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.335 11.415 -0.903 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.094 10.512 0.536 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.158 10.408 1.314 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.831 10.585 -0.294 1.00 0.00 H new ATOM 0 HE ARG A 14 1.342 12.890 1.009 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.422 11.957 1.288 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.167 13.231 0.316 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.076 14.261 -1.043 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.818 14.555 -1.024 1.00 0.00 H new ATOM 250 N SER A 15 0.456 7.770 -3.468 1.00 0.00 N ATOM 251 CA SER A 15 0.748 6.663 -4.430 1.00 0.00 C ATOM 252 C SER A 15 2.042 5.967 -4.010 1.00 0.00 C ATOM 253 O SER A 15 2.193 4.786 -4.246 1.00 0.00 O ATOM 254 CB SER A 15 0.897 7.239 -5.849 1.00 0.00 C ATOM 255 OG SER A 15 1.945 8.197 -5.773 1.00 0.00 O ATOM 0 H SER A 15 0.927 8.650 -3.677 1.00 0.00 H new ATOM 0 HA SER A 15 -0.070 5.943 -4.426 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.137 6.454 -6.566 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.032 7.702 -6.182 1.00 0.00 H new ATOM 0 HG SER A 15 2.086 8.598 -6.656 1.00 0.00 H new ATOM 261 N ASP A 16 2.934 6.711 -3.392 1.00 0.00 N ATOM 262 CA ASP A 16 4.233 6.116 -2.937 1.00 0.00 C ATOM 263 C ASP A 16 3.950 5.300 -1.668 1.00 0.00 C ATOM 264 O ASP A 16 4.829 4.646 -1.150 1.00 0.00 O ATOM 265 CB ASP A 16 5.254 7.242 -2.622 1.00 0.00 C ATOM 266 CG ASP A 16 4.858 7.991 -1.332 1.00 0.00 C ATOM 267 OD1 ASP A 16 3.774 8.549 -1.332 1.00 0.00 O ATOM 268 OD2 ASP A 16 5.665 7.961 -0.418 1.00 0.00 O ATOM 0 H ASP A 16 2.817 7.703 -3.184 1.00 0.00 H new ATOM 0 HA ASP A 16 4.655 5.482 -3.717 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.251 6.815 -2.509 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.300 7.942 -3.456 1.00 0.00 H new ATOM 273 N HIS A 17 2.716 5.377 -1.234 1.00 0.00 N ATOM 274 CA HIS A 17 2.233 4.657 -0.023 1.00 0.00 C ATOM 275 C HIS A 17 1.552 3.356 -0.486 1.00 0.00 C ATOM 276 O HIS A 17 1.240 2.496 0.316 1.00 0.00 O ATOM 277 CB HIS A 17 1.213 5.542 0.728 1.00 0.00 C ATOM 278 CG HIS A 17 1.879 6.730 1.436 1.00 0.00 C ATOM 279 ND1 HIS A 17 1.245 7.618 2.134 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.205 7.126 1.524 1.00 0.00 C ATOM 281 CE1 HIS A 17 2.082 8.478 2.614 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.313 8.213 2.260 1.00 0.00 N ATOM 0 H HIS A 17 1.996 5.935 -1.693 1.00 0.00 H new ATOM 0 HA HIS A 17 3.063 4.432 0.647 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.469 5.913 0.023 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.682 4.936 1.462 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.236 7.636 2.283 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.033 6.615 1.055 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.799 9.316 3.234 1.00 0.00 H new ATOM 290 N LEU A 18 1.354 3.268 -1.779 1.00 0.00 N ATOM 291 CA LEU A 18 0.707 2.085 -2.419 1.00 0.00 C ATOM 292 C LEU A 18 1.757 1.238 -3.166 1.00 0.00 C ATOM 293 O LEU A 18 1.876 0.057 -2.920 1.00 0.00 O ATOM 294 CB LEU A 18 -0.368 2.594 -3.405 1.00 0.00 C ATOM 295 CG LEU A 18 -1.092 1.401 -4.093 1.00 0.00 C ATOM 296 CD1 LEU A 18 -2.127 0.774 -3.146 1.00 0.00 C ATOM 297 CD2 LEU A 18 -1.765 1.893 -5.393 1.00 0.00 C ATOM 0 H LEU A 18 1.626 3.997 -2.439 1.00 0.00 H new ATOM 0 HA LEU A 18 0.247 1.456 -1.657 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.094 3.209 -2.873 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.095 3.229 -4.160 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.360 0.631 -4.339 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.621 -0.058 -3.647 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.626 0.411 -2.248 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.869 1.524 -2.870 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.273 1.059 -5.878 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.490 2.671 -5.155 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.007 2.296 -6.065 1.00 0.00 H new ATOM 309 N LYS A 19 2.509 1.847 -4.056 1.00 0.00 N ATOM 310 CA LYS A 19 3.545 1.070 -4.824 1.00 0.00 C ATOM 311 C LYS A 19 4.696 0.529 -3.966 1.00 0.00 C ATOM 312 O LYS A 19 5.573 -0.144 -4.471 1.00 0.00 O ATOM 313 CB LYS A 19 4.123 1.968 -5.950 1.00 0.00 C ATOM 314 CG LYS A 19 4.859 3.196 -5.378 1.00 0.00 C ATOM 315 CD LYS A 19 5.387 4.051 -6.557 1.00 0.00 C ATOM 316 CE LYS A 19 5.997 5.375 -6.053 1.00 0.00 C ATOM 317 NZ LYS A 19 7.100 5.127 -5.082 1.00 0.00 N ATOM 0 H LYS A 19 2.453 2.840 -4.284 1.00 0.00 H new ATOM 0 HA LYS A 19 3.034 0.197 -5.229 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.810 1.385 -6.564 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.315 2.299 -6.602 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.185 3.785 -4.756 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.685 2.879 -4.741 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.139 3.488 -7.111 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.573 4.263 -7.250 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.376 5.949 -6.899 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.222 5.978 -5.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.590 6.021 -4.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.706 4.738 -4.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.775 4.448 -5.489 1.00 0.00 H new ATOM 331 N THR A 20 4.652 0.845 -2.700 1.00 0.00 N ATOM 332 CA THR A 20 5.691 0.387 -1.726 1.00 0.00 C ATOM 333 C THR A 20 4.995 -0.712 -0.922 1.00 0.00 C ATOM 334 O THR A 20 5.582 -1.729 -0.601 1.00 0.00 O ATOM 335 CB THR A 20 6.094 1.541 -0.798 1.00 0.00 C ATOM 336 OG1 THR A 20 6.672 2.514 -1.653 1.00 0.00 O ATOM 337 CG2 THR A 20 7.239 1.149 0.153 1.00 0.00 C ATOM 0 H THR A 20 3.917 1.419 -2.286 1.00 0.00 H new ATOM 0 HA THR A 20 6.600 0.039 -2.217 1.00 0.00 H new ATOM 0 HB THR A 20 5.224 1.855 -0.221 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.149 3.342 -1.607 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.489 1.997 0.790 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.925 0.309 0.773 1.00 0.00 H new ATOM 0 HG23 THR A 20 8.114 0.862 -0.430 1.00 0.00 H new ATOM 345 N HIS A 21 3.745 -0.446 -0.630 1.00 0.00 N ATOM 346 CA HIS A 21 2.901 -1.398 0.146 1.00 0.00 C ATOM 347 C HIS A 21 2.818 -2.753 -0.575 1.00 0.00 C ATOM 348 O HIS A 21 3.166 -3.772 -0.020 1.00 0.00 O ATOM 349 CB HIS A 21 1.485 -0.800 0.302 1.00 0.00 C ATOM 350 CG HIS A 21 0.529 -1.922 0.708 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.376 -2.389 1.904 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.331 -2.671 -0.077 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.496 -3.346 1.885 1.00 0.00 C ATOM 354 NE2 HIS A 21 -0.951 -3.550 0.677 1.00 0.00 N ATOM 0 H HIS A 21 3.267 0.412 -0.905 1.00 0.00 H new ATOM 0 HA HIS A 21 3.347 -1.557 1.128 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.487 -0.012 1.055 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.160 -0.345 -0.634 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.866 -2.055 2.734 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.470 -2.551 -1.141 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.807 -3.904 2.756 1.00 0.00 H new ATOM 362 N THR A 22 2.355 -2.678 -1.796 1.00 0.00 N ATOM 363 CA THR A 22 2.165 -3.822 -2.712 1.00 0.00 C ATOM 364 C THR A 22 3.266 -4.840 -2.562 1.00 0.00 C ATOM 365 O THR A 22 3.016 -6.028 -2.562 1.00 0.00 O ATOM 366 CB THR A 22 2.107 -3.250 -4.130 1.00 0.00 C ATOM 367 OG1 THR A 22 3.148 -2.283 -4.189 1.00 0.00 O ATOM 368 CG2 THR A 22 0.780 -2.515 -4.395 1.00 0.00 C ATOM 0 H THR A 22 2.082 -1.790 -2.217 1.00 0.00 H new ATOM 0 HA THR A 22 1.242 -4.353 -2.479 1.00 0.00 H new ATOM 0 HB THR A 22 2.201 -4.053 -4.861 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.804 -1.414 -3.893 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.778 -2.123 -5.412 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.051 -3.209 -4.272 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.673 -1.691 -3.689 1.00 0.00 H new ATOM 376 N ARG A 23 4.461 -4.321 -2.419 1.00 0.00 N ATOM 377 CA ARG A 23 5.649 -5.203 -2.267 1.00 0.00 C ATOM 378 C ARG A 23 5.774 -5.809 -0.857 1.00 0.00 C ATOM 379 O ARG A 23 6.851 -5.956 -0.312 1.00 0.00 O ATOM 380 CB ARG A 23 6.920 -4.384 -2.603 1.00 0.00 C ATOM 381 CG ARG A 23 6.747 -3.647 -3.950 1.00 0.00 C ATOM 382 CD ARG A 23 8.052 -2.923 -4.314 1.00 0.00 C ATOM 383 NE ARG A 23 7.730 -1.952 -5.400 1.00 0.00 N ATOM 384 CZ ARG A 23 8.321 -2.023 -6.564 1.00 0.00 C ATOM 385 NH1 ARG A 23 9.582 -1.700 -6.660 1.00 0.00 N ATOM 386 NH2 ARG A 23 7.626 -2.414 -7.597 1.00 0.00 N ATOM 0 H ARG A 23 4.661 -3.321 -2.402 1.00 0.00 H new ATOM 0 HA ARG A 23 5.530 -6.041 -2.954 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.116 -3.663 -1.809 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.784 -5.046 -2.652 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.483 -4.358 -4.733 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.929 -2.930 -3.881 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.461 -2.407 -3.445 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.807 -3.635 -4.646 1.00 0.00 H new ATOM 0 HE ARG A 23 7.038 -1.222 -5.232 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.095 -1.396 -5.832 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.054 -1.751 -7.563 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.642 -2.657 -7.487 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.067 -2.477 -8.514 1.00 0.00 H new ATOM 400 N THR A 24 4.628 -6.144 -0.327 1.00 0.00 N ATOM 401 CA THR A 24 4.485 -6.764 1.018 1.00 0.00 C ATOM 402 C THR A 24 3.903 -8.153 0.715 1.00 0.00 C ATOM 403 O THR A 24 4.049 -9.094 1.469 1.00 0.00 O ATOM 404 CB THR A 24 3.515 -5.920 1.901 1.00 0.00 C ATOM 405 OG1 THR A 24 3.571 -6.567 3.167 1.00 0.00 O ATOM 406 CG2 THR A 24 2.029 -6.039 1.472 1.00 0.00 C ATOM 0 H THR A 24 3.737 -6.003 -0.803 1.00 0.00 H new ATOM 0 HA THR A 24 5.422 -6.820 1.572 1.00 0.00 H new ATOM 0 HB THR A 24 3.805 -4.870 1.855 1.00 0.00 H new ATOM 0 HG1 THR A 24 2.986 -6.100 3.799 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.411 -5.427 2.128 1.00 0.00 H new ATOM 0 HG22 THR A 24 1.918 -5.694 0.444 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.712 -7.080 1.542 1.00 0.00 H new ATOM 414 N HIS A 25 3.255 -8.192 -0.421 1.00 0.00 N ATOM 415 CA HIS A 25 2.602 -9.399 -0.976 1.00 0.00 C ATOM 416 C HIS A 25 3.711 -9.916 -1.923 1.00 0.00 C ATOM 417 O HIS A 25 3.873 -11.106 -2.101 1.00 0.00 O ATOM 418 CB HIS A 25 1.363 -8.990 -1.773 1.00 0.00 C ATOM 419 CG HIS A 25 0.379 -8.179 -0.926 1.00 0.00 C ATOM 420 ND1 HIS A 25 -0.100 -8.542 0.218 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.210 -6.946 -1.174 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.916 -7.635 0.656 1.00 0.00 C ATOM 423 NE2 HIS A 25 -1.014 -6.629 -0.178 1.00 0.00 N ATOM 0 H HIS A 25 3.152 -7.373 -1.019 1.00 0.00 H new ATOM 0 HA HIS A 25 2.264 -10.127 -0.239 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.667 -8.402 -2.639 1.00 0.00 H new ATOM 0 HB3 HIS A 25 0.865 -9.882 -2.153 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.129 -9.410 0.702 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.036 -6.339 -2.050 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.449 -7.700 1.593 1.00 0.00 H new ATOM 431 N THR A 26 4.393 -8.927 -2.477 1.00 0.00 N ATOM 432 CA THR A 26 5.548 -8.970 -3.440 1.00 0.00 C ATOM 433 C THR A 26 5.056 -8.367 -4.740 1.00 0.00 C ATOM 434 O THR A 26 5.280 -8.885 -5.816 1.00 0.00 O ATOM 435 CB THR A 26 6.035 -10.419 -3.682 1.00 0.00 C ATOM 436 OG1 THR A 26 6.423 -10.903 -2.402 1.00 0.00 O ATOM 437 CG2 THR A 26 7.363 -10.488 -4.474 1.00 0.00 C ATOM 0 H THR A 26 4.148 -7.961 -2.259 1.00 0.00 H new ATOM 0 HA THR A 26 6.394 -8.416 -3.033 1.00 0.00 H new ATOM 0 HB THR A 26 5.245 -10.953 -4.209 1.00 0.00 H new ATOM 0 HG1 THR A 26 5.671 -11.377 -1.990 1.00 0.00 H new ATOM 0 HG21 THR A 26 7.651 -11.530 -4.611 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.231 -10.017 -5.448 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.144 -9.965 -3.921 1.00 0.00 H new ATOM 445 N GLY A 27 4.402 -7.250 -4.518 1.00 0.00 N ATOM 446 CA GLY A 27 3.770 -6.382 -5.569 1.00 0.00 C ATOM 447 C GLY A 27 3.591 -7.062 -6.925 1.00 0.00 C ATOM 448 O GLY A 27 3.871 -6.514 -7.973 1.00 0.00 O ATOM 0 H GLY A 27 4.273 -6.879 -3.576 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.795 -6.050 -5.211 1.00 0.00 H new ATOM 0 HA3 GLY A 27 4.381 -5.489 -5.702 1.00 0.00 H new ATOM 452 N GLU A 28 3.114 -8.269 -6.809 1.00 0.00 N ATOM 453 CA GLU A 28 2.844 -9.143 -7.969 1.00 0.00 C ATOM 454 C GLU A 28 1.601 -8.697 -8.743 1.00 0.00 C ATOM 455 O GLU A 28 0.746 -8.007 -8.223 1.00 0.00 O ATOM 456 CB GLU A 28 2.683 -10.564 -7.416 1.00 0.00 C ATOM 457 CG GLU A 28 1.369 -10.757 -6.588 1.00 0.00 C ATOM 458 CD GLU A 28 1.328 -9.839 -5.350 1.00 0.00 C ATOM 459 OE1 GLU A 28 2.197 -10.031 -4.514 1.00 0.00 O ATOM 460 OE2 GLU A 28 0.438 -9.003 -5.311 1.00 0.00 O ATOM 0 H GLU A 28 2.892 -8.698 -5.911 1.00 0.00 H new ATOM 0 HA GLU A 28 3.665 -9.094 -8.685 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.690 -11.272 -8.244 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.540 -10.801 -6.786 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.507 -10.550 -7.222 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.289 -11.797 -6.271 1.00 0.00 H new ATOM 467 N LYS A 29 1.566 -9.128 -9.978 1.00 0.00 N ATOM 468 CA LYS A 29 0.438 -8.803 -10.904 1.00 0.00 C ATOM 469 C LYS A 29 -0.068 -10.090 -11.566 1.00 0.00 C ATOM 470 O LYS A 29 -1.067 -10.117 -12.256 1.00 0.00 O ATOM 471 CB LYS A 29 0.959 -7.801 -11.961 1.00 0.00 C ATOM 472 CG LYS A 29 1.376 -6.458 -11.290 1.00 0.00 C ATOM 473 CD LYS A 29 0.147 -5.669 -10.752 1.00 0.00 C ATOM 474 CE LYS A 29 -0.658 -5.047 -11.918 1.00 0.00 C ATOM 475 NZ LYS A 29 0.178 -4.039 -12.634 1.00 0.00 N ATOM 0 H LYS A 29 2.294 -9.709 -10.395 1.00 0.00 H new ATOM 0 HA LYS A 29 -0.395 -8.355 -10.362 1.00 0.00 H new ATOM 0 HB2 LYS A 29 1.812 -8.230 -12.487 1.00 0.00 H new ATOM 0 HB3 LYS A 29 0.185 -7.616 -12.706 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.064 -6.661 -10.469 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.914 -5.843 -12.012 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -0.495 -6.335 -10.175 1.00 0.00 H new ATOM 0 HD3 LYS A 29 0.481 -4.883 -10.075 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -0.974 -5.828 -12.610 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.563 -4.575 -11.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -0.351 -3.148 -12.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 1.054 -3.872 -12.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 0.414 -4.394 -13.582 1.00 0.00 H new TER 489 LYS A 29 HETATM 490 ZN ZN A 30 -2.122 -4.963 -0.079 1.00 0.00 ZN