USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=14 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 13 SER OG : rot 180:sc= 0.247 USER MOD Set 1.2: A 17 HIS : no HE2:sc= -3.41! K(o=-3.2!,f=-4.7) USER MOD Set 2.1: A 6 LYS NZ :NH3+ -121:sc= -2.89! (180deg=-6.19!) USER MOD Set 2.2: A 9 GLN :FLIP amide:sc= -0.273 F(o=-5.3,f=-3.2) USER MOD Set 3.1: A 5 CYS SG : rot 165:sc= -0.702 USER MOD Set 3.2: A 7 THR OG1 : rot -170:sc= 0 USER MOD Set 3.3: A 8 CYS SG : rot -54:sc= -1.48 USER MOD Set 3.4: A 21 HIS : no HE2:sc= -3.68! C(o=-7.2!,f=-7.6!) USER MOD Set 3.5: A 22 THR OG1 : rot 77:sc= 0.477 USER MOD Set 3.6: A 25 HIS : no HE2:sc= -1.84 X(o=-7.2,f=-7.7) USER MOD Single : A 4 GLN :FLIP amide:sc= -0.674 F(o=-3.6,f=-0.67) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.0451 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 91:sc= 0.786 USER MOD Single : A 24 THR OG1 : rot -42:sc= 0.0768 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -7.185 9.308 -2.447 1.00 0.00 N ATOM 26 CA PRO A 2 -7.214 7.934 -1.864 1.00 0.00 C ATOM 27 C PRO A 2 -6.796 6.884 -2.904 1.00 0.00 C ATOM 28 O PRO A 2 -7.098 6.992 -4.077 1.00 0.00 O ATOM 29 CB PRO A 2 -8.650 7.788 -1.388 1.00 0.00 C ATOM 30 CG PRO A 2 -9.428 8.543 -2.505 1.00 0.00 C ATOM 31 CD PRO A 2 -8.562 9.800 -2.755 1.00 0.00 C ATOM 0 HA PRO A 2 -6.508 7.782 -1.048 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.952 6.744 -1.312 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.804 8.236 -0.407 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.527 7.937 -3.406 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.436 8.806 -2.185 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.647 10.154 -3.783 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.852 10.628 -2.108 1.00 0.00 H new ATOM 39 N PHE A 3 -6.101 5.902 -2.398 1.00 0.00 N ATOM 40 CA PHE A 3 -5.586 4.762 -3.219 1.00 0.00 C ATOM 41 C PHE A 3 -6.090 3.454 -2.606 1.00 0.00 C ATOM 42 O PHE A 3 -6.404 3.423 -1.434 1.00 0.00 O ATOM 43 CB PHE A 3 -4.062 4.793 -3.197 1.00 0.00 C ATOM 44 CG PHE A 3 -3.537 5.987 -3.999 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.272 5.861 -5.349 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.327 7.204 -3.381 1.00 0.00 C ATOM 47 CE1 PHE A 3 -2.801 6.940 -6.070 1.00 0.00 C ATOM 48 CE2 PHE A 3 -2.857 8.282 -4.102 1.00 0.00 C ATOM 49 CZ PHE A 3 -2.594 8.151 -5.444 1.00 0.00 C ATOM 0 H PHE A 3 -5.859 5.839 -1.409 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.934 4.840 -4.249 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.709 4.855 -2.168 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.668 3.866 -3.614 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.434 4.914 -5.843 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.532 7.312 -2.326 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -2.595 6.836 -7.125 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.696 9.230 -3.611 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.226 8.995 -6.008 1.00 0.00 H new ATOM 59 N GLN A 4 -6.142 2.429 -3.415 1.00 0.00 N ATOM 60 CA GLN A 4 -6.613 1.088 -2.941 1.00 0.00 C ATOM 61 C GLN A 4 -5.629 0.021 -3.443 1.00 0.00 C ATOM 62 O GLN A 4 -5.095 0.155 -4.527 1.00 0.00 O ATOM 63 CB GLN A 4 -8.028 0.848 -3.519 1.00 0.00 C ATOM 64 CG GLN A 4 -8.674 -0.444 -2.956 1.00 0.00 C ATOM 65 CD GLN A 4 -8.933 -0.291 -1.449 1.00 0.00 C ATOM 66 OE1 GLN A 4 -8.404 -1.150 -0.627 1.00 0.00 O flip ATOM 67 NE2 GLN A 4 -9.619 0.610 -1.005 1.00 0.00 N flip ATOM 0 H GLN A 4 -5.875 2.462 -4.399 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.656 1.040 -1.853 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.664 1.702 -3.287 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.969 0.780 -4.605 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.611 -0.648 -3.475 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.018 -1.296 -3.136 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -10.040 1.290 -1.638 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.774 0.685 0.000 1.00 0.00 H new ATOM 76 N CYS A 5 -5.414 -1.003 -2.652 1.00 0.00 N ATOM 77 CA CYS A 5 -4.481 -2.092 -3.060 1.00 0.00 C ATOM 78 C CYS A 5 -5.372 -3.104 -3.765 1.00 0.00 C ATOM 79 O CYS A 5 -6.424 -3.455 -3.265 1.00 0.00 O ATOM 80 CB CYS A 5 -3.841 -2.701 -1.821 1.00 0.00 C ATOM 81 SG CYS A 5 -2.720 -4.084 -2.133 1.00 0.00 S ATOM 0 H CYS A 5 -5.848 -1.129 -1.738 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.669 -1.748 -3.701 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.291 -1.920 -1.295 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.632 -3.040 -1.152 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.998 -4.304 -1.075 1.00 0.00 H new ATOM 86 N LYS A 6 -4.914 -3.544 -4.907 1.00 0.00 N ATOM 87 CA LYS A 6 -5.696 -4.536 -5.705 1.00 0.00 C ATOM 88 C LYS A 6 -5.077 -5.920 -5.488 1.00 0.00 C ATOM 89 O LYS A 6 -5.044 -6.750 -6.376 1.00 0.00 O ATOM 90 CB LYS A 6 -5.620 -4.095 -7.191 1.00 0.00 C ATOM 91 CG LYS A 6 -6.848 -4.584 -7.999 1.00 0.00 C ATOM 92 CD LYS A 6 -7.983 -3.513 -8.068 1.00 0.00 C ATOM 93 CE LYS A 6 -8.627 -3.171 -6.698 1.00 0.00 C ATOM 94 NZ LYS A 6 -7.727 -2.342 -5.844 1.00 0.00 N ATOM 0 H LYS A 6 -4.028 -3.258 -5.324 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.742 -4.584 -5.403 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.559 -3.008 -7.245 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.709 -4.489 -7.641 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.534 -4.842 -9.010 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.239 -5.494 -7.545 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.578 -2.600 -8.503 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.761 -3.869 -8.743 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.563 -2.637 -6.862 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.874 -4.094 -6.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.537 -2.842 -4.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.831 -2.175 -6.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.185 -1.431 -5.640 1.00 0.00 H new ATOM 108 N THR A 7 -4.607 -6.104 -4.279 1.00 0.00 N ATOM 109 CA THR A 7 -3.968 -7.386 -3.875 1.00 0.00 C ATOM 110 C THR A 7 -4.624 -7.887 -2.582 1.00 0.00 C ATOM 111 O THR A 7 -4.859 -9.073 -2.459 1.00 0.00 O ATOM 112 CB THR A 7 -2.465 -7.153 -3.661 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.012 -6.552 -4.867 1.00 0.00 O ATOM 114 CG2 THR A 7 -1.716 -8.501 -3.598 1.00 0.00 C ATOM 0 H THR A 7 -4.642 -5.400 -3.541 1.00 0.00 H new ATOM 0 HA THR A 7 -4.101 -8.138 -4.653 1.00 0.00 H new ATOM 0 HB THR A 7 -2.297 -6.575 -2.752 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.033 -6.517 -4.867 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.652 -8.319 -3.446 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.105 -9.095 -2.771 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.862 -9.042 -4.533 1.00 0.00 H new ATOM 122 N CYS A 8 -4.902 -6.993 -1.657 1.00 0.00 N ATOM 123 CA CYS A 8 -5.544 -7.427 -0.370 1.00 0.00 C ATOM 124 C CYS A 8 -6.851 -6.672 -0.144 1.00 0.00 C ATOM 125 O CYS A 8 -7.825 -7.257 0.286 1.00 0.00 O ATOM 126 CB CYS A 8 -4.569 -7.165 0.789 1.00 0.00 C ATOM 127 SG CYS A 8 -4.056 -5.457 1.093 1.00 0.00 S ATOM 0 H CYS A 8 -4.715 -5.993 -1.736 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.773 -8.491 -0.421 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.026 -7.545 1.703 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.671 -7.757 0.611 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.584 -4.944 -0.004 1.00 0.00 H new ATOM 132 N GLN A 9 -6.777 -5.399 -0.443 1.00 0.00 N ATOM 133 CA GLN A 9 -7.875 -4.379 -0.340 1.00 0.00 C ATOM 134 C GLN A 9 -7.674 -3.520 0.910 1.00 0.00 C ATOM 135 O GLN A 9 -8.457 -3.515 1.841 1.00 0.00 O ATOM 136 CB GLN A 9 -9.318 -5.029 -0.280 1.00 0.00 C ATOM 137 CG GLN A 9 -9.643 -5.781 -1.599 1.00 0.00 C ATOM 138 CD GLN A 9 -9.443 -4.848 -2.801 1.00 0.00 C ATOM 139 OE1 GLN A 9 -8.562 -5.173 -3.704 1.00 0.00 O flip ATOM 140 NE2 GLN A 9 -10.079 -3.820 -2.928 1.00 0.00 N flip ATOM 0 H GLN A 9 -5.910 -4.988 -0.789 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.819 -3.772 -1.244 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.375 -5.720 0.561 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.064 -4.253 -0.106 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -8.999 -6.655 -1.696 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -10.671 -6.143 -1.577 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -10.771 -3.558 -2.226 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -9.921 -3.219 -3.737 1.00 0.00 H new ATOM 149 N ARG A 10 -6.582 -2.808 0.857 1.00 0.00 N ATOM 150 CA ARG A 10 -6.160 -1.884 1.955 1.00 0.00 C ATOM 151 C ARG A 10 -6.085 -0.517 1.266 1.00 0.00 C ATOM 152 O ARG A 10 -5.848 -0.484 0.076 1.00 0.00 O ATOM 153 CB ARG A 10 -4.805 -2.397 2.458 1.00 0.00 C ATOM 154 CG ARG A 10 -4.424 -1.791 3.823 1.00 0.00 C ATOM 155 CD ARG A 10 -3.379 -2.745 4.433 1.00 0.00 C ATOM 156 NE ARG A 10 -3.014 -2.300 5.808 1.00 0.00 N ATOM 157 CZ ARG A 10 -1.756 -2.290 6.161 1.00 0.00 C ATOM 158 NH1 ARG A 10 -1.104 -3.421 6.158 1.00 0.00 N ATOM 159 NH2 ARG A 10 -1.199 -1.164 6.505 1.00 0.00 N ATOM 0 H ARG A 10 -5.938 -2.829 0.066 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.819 -1.823 2.821 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.838 -3.483 2.541 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.033 -2.156 1.727 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.014 -0.788 3.704 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.298 -1.704 4.469 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.777 -3.759 4.465 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.489 -2.772 3.804 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.737 -2.007 6.465 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.578 -4.282 5.885 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.121 -3.444 6.429 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.744 -0.302 6.497 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.218 -1.144 6.782 1.00 0.00 H new ATOM 173 N LYS A 11 -6.274 0.565 1.982 1.00 0.00 N ATOM 174 CA LYS A 11 -6.204 1.902 1.300 1.00 0.00 C ATOM 175 C LYS A 11 -4.991 2.719 1.744 1.00 0.00 C ATOM 176 O LYS A 11 -4.383 2.435 2.758 1.00 0.00 O ATOM 177 CB LYS A 11 -7.489 2.713 1.601 1.00 0.00 C ATOM 178 CG LYS A 11 -7.593 3.060 3.114 1.00 0.00 C ATOM 179 CD LYS A 11 -8.774 4.028 3.377 1.00 0.00 C ATOM 180 CE LYS A 11 -8.509 5.410 2.728 1.00 0.00 C ATOM 181 NZ LYS A 11 -9.587 6.368 3.108 1.00 0.00 N ATOM 0 H LYS A 11 -6.469 0.586 2.983 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.110 1.710 0.231 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.489 3.631 1.014 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.364 2.140 1.296 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.730 2.146 3.693 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.662 3.515 3.452 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.694 3.603 2.976 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.920 4.147 4.451 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.541 5.793 3.051 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.466 5.309 1.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.401 7.292 2.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.505 6.006 2.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.608 6.475 4.142 1.00 0.00 H new ATOM 195 N PHE A 12 -4.698 3.715 0.944 1.00 0.00 N ATOM 196 CA PHE A 12 -3.542 4.625 1.212 1.00 0.00 C ATOM 197 C PHE A 12 -3.931 6.055 0.827 1.00 0.00 C ATOM 198 O PHE A 12 -5.012 6.287 0.321 1.00 0.00 O ATOM 199 CB PHE A 12 -2.337 4.092 0.388 1.00 0.00 C ATOM 200 CG PHE A 12 -2.087 2.663 0.894 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.394 2.451 2.071 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.592 1.578 0.202 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.212 1.173 2.550 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.411 0.302 0.681 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.722 0.101 1.855 1.00 0.00 C ATOM 0 H PHE A 12 -5.223 3.939 0.099 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.266 4.644 2.266 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.560 4.096 -0.679 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.456 4.718 0.532 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.993 3.292 2.618 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.132 1.734 -0.720 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.670 1.012 3.470 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.809 -0.541 0.137 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.581 -0.901 2.232 1.00 0.00 H new ATOM 215 N SER A 13 -3.023 6.961 1.075 1.00 0.00 N ATOM 216 CA SER A 13 -3.242 8.410 0.768 1.00 0.00 C ATOM 217 C SER A 13 -2.408 8.855 -0.438 1.00 0.00 C ATOM 218 O SER A 13 -2.762 9.804 -1.110 1.00 0.00 O ATOM 219 CB SER A 13 -2.865 9.223 2.016 1.00 0.00 C ATOM 220 OG SER A 13 -1.530 8.845 2.337 1.00 0.00 O ATOM 0 H SER A 13 -2.114 6.754 1.488 1.00 0.00 H new ATOM 0 HA SER A 13 -4.288 8.576 0.511 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.932 10.293 1.820 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.542 9.007 2.843 1.00 0.00 H new ATOM 0 HG SER A 13 -1.233 9.337 3.131 1.00 0.00 H new ATOM 226 N ARG A 14 -1.320 8.164 -0.667 1.00 0.00 N ATOM 227 CA ARG A 14 -0.424 8.499 -1.818 1.00 0.00 C ATOM 228 C ARG A 14 -0.236 7.275 -2.716 1.00 0.00 C ATOM 229 O ARG A 14 -0.521 6.158 -2.329 1.00 0.00 O ATOM 230 CB ARG A 14 0.933 8.951 -1.288 1.00 0.00 C ATOM 231 CG ARG A 14 0.771 10.280 -0.544 1.00 0.00 C ATOM 232 CD ARG A 14 2.072 10.613 0.193 1.00 0.00 C ATOM 233 NE ARG A 14 1.940 11.999 0.727 1.00 0.00 N ATOM 234 CZ ARG A 14 1.798 12.189 2.011 1.00 0.00 C ATOM 235 NH1 ARG A 14 0.598 12.133 2.521 1.00 0.00 N ATOM 236 NH2 ARG A 14 2.852 12.429 2.741 1.00 0.00 N ATOM 0 H ARG A 14 -1.010 7.374 -0.101 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.879 9.300 -2.401 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.345 8.195 -0.619 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.638 9.066 -2.112 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.525 11.075 -1.247 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.055 10.214 0.165 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.246 9.905 1.003 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.925 10.541 -0.482 1.00 0.00 H new ATOM 0 HE ARG A 14 1.961 12.796 0.091 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.204 11.944 1.919 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.462 12.278 3.521 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.775 12.467 2.308 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.754 12.579 3.745 1.00 0.00 H new ATOM 250 N SER A 15 0.260 7.537 -3.896 1.00 0.00 N ATOM 251 CA SER A 15 0.503 6.447 -4.885 1.00 0.00 C ATOM 252 C SER A 15 1.802 5.760 -4.463 1.00 0.00 C ATOM 253 O SER A 15 1.956 4.565 -4.617 1.00 0.00 O ATOM 254 CB SER A 15 0.632 7.070 -6.285 1.00 0.00 C ATOM 255 OG SER A 15 1.734 7.966 -6.207 1.00 0.00 O ATOM 0 H SER A 15 0.510 8.471 -4.220 1.00 0.00 H new ATOM 0 HA SER A 15 -0.311 5.722 -4.915 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.803 6.303 -7.041 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.281 7.595 -6.565 1.00 0.00 H new ATOM 0 HG SER A 15 1.868 8.396 -7.077 1.00 0.00 H new ATOM 261 N ASP A 16 2.697 6.550 -3.921 1.00 0.00 N ATOM 262 CA ASP A 16 4.007 6.024 -3.460 1.00 0.00 C ATOM 263 C ASP A 16 3.721 5.180 -2.222 1.00 0.00 C ATOM 264 O ASP A 16 4.399 4.201 -1.989 1.00 0.00 O ATOM 265 CB ASP A 16 4.944 7.223 -3.146 1.00 0.00 C ATOM 266 CG ASP A 16 4.255 8.269 -2.246 1.00 0.00 C ATOM 267 OD1 ASP A 16 4.067 7.967 -1.080 1.00 0.00 O ATOM 268 OD2 ASP A 16 3.951 9.322 -2.783 1.00 0.00 O ATOM 0 H ASP A 16 2.567 7.552 -3.779 1.00 0.00 H new ATOM 0 HA ASP A 16 4.506 5.412 -4.212 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.847 6.860 -2.655 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.256 7.694 -4.078 1.00 0.00 H new ATOM 273 N HIS A 17 2.723 5.580 -1.466 1.00 0.00 N ATOM 274 CA HIS A 17 2.368 4.811 -0.241 1.00 0.00 C ATOM 275 C HIS A 17 1.858 3.452 -0.742 1.00 0.00 C ATOM 276 O HIS A 17 2.441 2.427 -0.445 1.00 0.00 O ATOM 277 CB HIS A 17 1.256 5.555 0.553 1.00 0.00 C ATOM 278 CG HIS A 17 1.834 6.698 1.408 1.00 0.00 C ATOM 279 ND1 HIS A 17 1.127 7.516 2.119 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.139 7.111 1.636 1.00 0.00 C ATOM 281 CE1 HIS A 17 1.900 8.353 2.732 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.161 8.139 2.460 1.00 0.00 N ATOM 0 H HIS A 17 2.146 6.401 -1.648 1.00 0.00 H new ATOM 0 HA HIS A 17 3.219 4.696 0.431 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.520 5.957 -0.143 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.733 4.848 1.197 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.109 7.503 2.186 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.014 6.654 1.199 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.547 9.134 3.389 1.00 0.00 H new ATOM 290 N LEU A 18 0.780 3.501 -1.492 1.00 0.00 N ATOM 291 CA LEU A 18 0.159 2.269 -2.073 1.00 0.00 C ATOM 292 C LEU A 18 1.249 1.303 -2.574 1.00 0.00 C ATOM 293 O LEU A 18 1.303 0.159 -2.175 1.00 0.00 O ATOM 294 CB LEU A 18 -0.763 2.705 -3.233 1.00 0.00 C ATOM 295 CG LEU A 18 -1.353 1.467 -3.960 1.00 0.00 C ATOM 296 CD1 LEU A 18 -2.356 0.736 -3.068 1.00 0.00 C ATOM 297 CD2 LEU A 18 -2.037 1.906 -5.271 1.00 0.00 C ATOM 0 H LEU A 18 0.295 4.366 -1.730 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.420 1.742 -1.315 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.572 3.326 -2.848 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.202 3.315 -3.941 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.537 0.782 -4.189 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.755 -0.127 -3.601 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.858 0.402 -2.158 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.172 1.411 -2.809 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.449 1.033 -5.777 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.840 2.607 -5.045 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.306 2.389 -5.919 1.00 0.00 H new ATOM 309 N LYS A 19 2.084 1.808 -3.447 1.00 0.00 N ATOM 310 CA LYS A 19 3.203 1.009 -4.033 1.00 0.00 C ATOM 311 C LYS A 19 4.038 0.326 -2.932 1.00 0.00 C ATOM 312 O LYS A 19 4.058 -0.887 -2.866 1.00 0.00 O ATOM 313 CB LYS A 19 4.046 1.984 -4.878 1.00 0.00 C ATOM 314 CG LYS A 19 5.070 1.235 -5.748 1.00 0.00 C ATOM 315 CD LYS A 19 5.796 2.291 -6.605 1.00 0.00 C ATOM 316 CE LYS A 19 6.769 1.613 -7.577 1.00 0.00 C ATOM 317 NZ LYS A 19 7.453 2.650 -8.402 1.00 0.00 N ATOM 0 H LYS A 19 2.034 2.768 -3.787 1.00 0.00 H new ATOM 0 HA LYS A 19 2.823 0.200 -4.657 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.389 2.576 -5.515 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.566 2.681 -4.221 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.780 0.691 -5.125 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.573 0.500 -6.382 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.067 2.880 -7.162 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.339 2.982 -5.960 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.505 1.030 -7.024 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.231 0.918 -8.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.113 2.190 -9.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.744 3.188 -8.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.979 3.297 -7.780 1.00 0.00 H new ATOM 331 N THR A 20 4.697 1.117 -2.112 1.00 0.00 N ATOM 332 CA THR A 20 5.546 0.581 -0.992 1.00 0.00 C ATOM 333 C THR A 20 4.853 -0.581 -0.283 1.00 0.00 C ATOM 334 O THR A 20 5.458 -1.581 0.045 1.00 0.00 O ATOM 335 CB THR A 20 5.825 1.721 0.003 1.00 0.00 C ATOM 336 OG1 THR A 20 6.515 2.679 -0.781 1.00 0.00 O ATOM 337 CG2 THR A 20 6.847 1.305 1.080 1.00 0.00 C ATOM 0 H THR A 20 4.681 2.135 -2.174 1.00 0.00 H new ATOM 0 HA THR A 20 6.483 0.204 -1.402 1.00 0.00 H new ATOM 0 HB THR A 20 4.900 2.041 0.482 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.871 3.303 -1.177 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.016 2.138 1.762 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.461 0.452 1.638 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.788 1.031 0.602 1.00 0.00 H new ATOM 345 N HIS A 21 3.580 -0.382 -0.073 1.00 0.00 N ATOM 346 CA HIS A 21 2.751 -1.414 0.602 1.00 0.00 C ATOM 347 C HIS A 21 2.553 -2.699 -0.235 1.00 0.00 C ATOM 348 O HIS A 21 2.898 -3.777 0.200 1.00 0.00 O ATOM 349 CB HIS A 21 1.356 -0.802 0.937 1.00 0.00 C ATOM 350 CG HIS A 21 0.397 -1.969 1.187 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.254 -2.605 2.302 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.458 -2.607 0.303 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.607 -3.560 2.147 1.00 0.00 C ATOM 354 NE2 HIS A 21 -1.065 -3.593 0.920 1.00 0.00 N ATOM 0 H HIS A 21 3.076 0.462 -0.345 1.00 0.00 H new ATOM 0 HA HIS A 21 3.287 -1.709 1.504 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.419 -0.161 1.816 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.001 -0.182 0.114 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.743 -2.389 3.170 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.602 -2.335 -0.732 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.909 -4.241 2.929 1.00 0.00 H new ATOM 362 N THR A 22 2.003 -2.532 -1.410 1.00 0.00 N ATOM 363 CA THR A 22 1.726 -3.675 -2.325 1.00 0.00 C ATOM 364 C THR A 22 2.951 -4.540 -2.547 1.00 0.00 C ATOM 365 O THR A 22 2.825 -5.748 -2.611 1.00 0.00 O ATOM 366 CB THR A 22 1.232 -3.159 -3.690 1.00 0.00 C ATOM 367 OG1 THR A 22 0.226 -2.187 -3.427 1.00 0.00 O ATOM 368 CG2 THR A 22 0.470 -4.258 -4.464 1.00 0.00 C ATOM 0 H THR A 22 1.727 -1.623 -1.782 1.00 0.00 H new ATOM 0 HA THR A 22 0.957 -4.282 -1.847 1.00 0.00 H new ATOM 0 HB THR A 22 2.096 -2.802 -4.250 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.647 -1.347 -3.149 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.135 -3.862 -5.423 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.131 -5.108 -4.634 1.00 0.00 H new ATOM 0 HG23 THR A 22 -0.394 -4.580 -3.882 1.00 0.00 H new ATOM 376 N ARG A 23 4.101 -3.918 -2.652 1.00 0.00 N ATOM 377 CA ARG A 23 5.321 -4.745 -2.874 1.00 0.00 C ATOM 378 C ARG A 23 5.773 -5.569 -1.643 1.00 0.00 C ATOM 379 O ARG A 23 6.931 -5.922 -1.524 1.00 0.00 O ATOM 380 CB ARG A 23 6.495 -3.834 -3.335 1.00 0.00 C ATOM 381 CG ARG A 23 6.882 -2.789 -2.266 1.00 0.00 C ATOM 382 CD ARG A 23 8.281 -2.227 -2.570 1.00 0.00 C ATOM 383 NE ARG A 23 9.270 -3.325 -2.335 1.00 0.00 N ATOM 384 CZ ARG A 23 10.105 -3.710 -3.264 1.00 0.00 C ATOM 385 NH1 ARG A 23 9.671 -4.003 -4.460 1.00 0.00 N ATOM 386 NH2 ARG A 23 11.369 -3.796 -2.958 1.00 0.00 N ATOM 0 H ARG A 23 4.244 -2.910 -2.596 1.00 0.00 H new ATOM 0 HA ARG A 23 5.050 -5.468 -3.643 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.362 -4.452 -3.566 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.215 -3.322 -4.255 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.150 -1.981 -2.252 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.871 -3.246 -1.276 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.337 -1.875 -3.600 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.498 -1.372 -1.929 1.00 0.00 H new ATOM 0 HE ARG A 23 9.293 -3.786 -1.425 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.676 -3.932 -4.673 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.327 -4.303 -5.181 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.682 -3.566 -2.015 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.045 -4.094 -3.662 1.00 0.00 H new ATOM 400 N THR A 24 4.842 -5.852 -0.765 1.00 0.00 N ATOM 401 CA THR A 24 5.125 -6.652 0.465 1.00 0.00 C ATOM 402 C THR A 24 4.340 -7.973 0.283 1.00 0.00 C ATOM 403 O THR A 24 4.428 -8.871 1.096 1.00 0.00 O ATOM 404 CB THR A 24 4.630 -5.875 1.723 1.00 0.00 C ATOM 405 OG1 THR A 24 5.317 -6.524 2.787 1.00 0.00 O ATOM 406 CG2 THR A 24 3.130 -6.112 2.070 1.00 0.00 C ATOM 0 H THR A 24 3.871 -5.553 -0.854 1.00 0.00 H new ATOM 0 HA THR A 24 6.189 -6.841 0.606 1.00 0.00 H new ATOM 0 HB THR A 24 4.787 -4.808 1.565 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.304 -7.493 2.642 1.00 0.00 H new ATOM 0 HG21 THR A 24 2.866 -5.536 2.957 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.508 -5.794 1.233 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.964 -7.172 2.263 1.00 0.00 H new ATOM 414 N HIS A 25 3.598 -8.032 -0.802 1.00 0.00 N ATOM 415 CA HIS A 25 2.769 -9.219 -1.156 1.00 0.00 C ATOM 416 C HIS A 25 3.607 -10.152 -2.034 1.00 0.00 C ATOM 417 O HIS A 25 3.677 -11.341 -1.792 1.00 0.00 O ATOM 418 CB HIS A 25 1.520 -8.780 -1.954 1.00 0.00 C ATOM 419 CG HIS A 25 0.497 -7.988 -1.121 1.00 0.00 C ATOM 420 ND1 HIS A 25 -0.019 -8.412 -0.013 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.103 -6.750 -1.331 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.863 -7.541 0.442 1.00 0.00 C ATOM 423 NE2 HIS A 25 -0.946 -6.499 -0.343 1.00 0.00 N ATOM 0 H HIS A 25 3.536 -7.271 -1.479 1.00 0.00 H new ATOM 0 HA HIS A 25 2.452 -9.723 -0.243 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.837 -8.169 -2.799 1.00 0.00 H new ATOM 0 HB3 HIS A 25 1.033 -9.665 -2.364 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.205 -9.300 0.436 1.00 0.00 H new ATOM 0 HD2 HIS A 25 0.089 -6.097 -2.169 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.427 -7.661 1.355 1.00 0.00 H new