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 4 GLN : amide:sc= 0.299 K(o=0.62,f=-6.9!) USER MOD Set 1.2: A 6 LYS NZ :NH3+ 135:sc= 0.319 (180deg=-0.663) USER MOD Set 2.1: A 5 CYS SG : rot 174:sc= -1.92! USER MOD Set 2.2: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 2.3: A 8 CYS SG : rot -61:sc= 0.084 USER MOD Set 2.4: A 21 HIS : no HE2:sc= -2.6 X(o=-4.4,f=-4.8) USER MOD Set 2.5: A 22 THR OG1 : rot 92:sc= 0.459 USER MOD Set 2.6: A 25 HIS : no HE2:sc= -0.468 K(o=-4.4,f=-5.4) USER MOD Single : A 9 GLN :FLIP amide:sc= -3.11 F(o=-3.9,f=-3.1) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc=-0.00999 USER MOD Single : A 15 SER OG : rot 180:sc=0.000959 USER MOD Single : A 17 HIS : no HD1:sc= -1.65 X(o=-1.6,f=-1.8) USER MOD Single : A 19 LYS NZ :NH3+ 156:sc= -0.14 (180deg=-0.821) USER MOD Single : A 20 THR OG1 : rot 123:sc= 0.379 USER MOD Single : A 24 THR OG1 : rot -37:sc= 0.129 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -7.706 8.989 -2.684 1.00 0.00 N ATOM 26 CA PRO A 2 -7.437 7.600 -2.216 1.00 0.00 C ATOM 27 C PRO A 2 -6.858 6.680 -3.298 1.00 0.00 C ATOM 28 O PRO A 2 -7.113 6.819 -4.479 1.00 0.00 O ATOM 29 CB PRO A 2 -8.790 7.147 -1.711 1.00 0.00 C ATOM 30 CG PRO A 2 -9.738 7.748 -2.786 1.00 0.00 C ATOM 31 CD PRO A 2 -9.133 9.151 -3.091 1.00 0.00 C ATOM 0 HA PRO A 2 -6.661 7.563 -1.452 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.866 6.061 -1.658 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -9.005 7.530 -0.714 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.771 7.126 -3.680 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.760 7.827 -2.416 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.226 9.412 -4.145 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.629 9.938 -2.523 1.00 0.00 H new ATOM 39 N PHE A 3 -6.080 5.766 -2.791 1.00 0.00 N ATOM 40 CA PHE A 3 -5.380 4.724 -3.598 1.00 0.00 C ATOM 41 C PHE A 3 -5.744 3.392 -2.935 1.00 0.00 C ATOM 42 O PHE A 3 -5.888 3.365 -1.731 1.00 0.00 O ATOM 43 CB PHE A 3 -3.869 4.973 -3.518 1.00 0.00 C ATOM 44 CG PHE A 3 -3.472 6.176 -4.384 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.615 7.475 -3.927 1.00 0.00 C ATOM 46 CD2 PHE A 3 -2.963 5.959 -5.650 1.00 0.00 C ATOM 47 CE1 PHE A 3 -3.252 8.539 -4.728 1.00 0.00 C ATOM 48 CE2 PHE A 3 -2.599 7.021 -6.448 1.00 0.00 C ATOM 49 CZ PHE A 3 -2.744 8.311 -5.988 1.00 0.00 C ATOM 0 H PHE A 3 -5.891 5.696 -1.791 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.666 4.733 -4.650 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.579 5.152 -2.483 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.331 4.085 -3.851 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -4.012 7.657 -2.939 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -2.850 4.949 -6.017 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.366 9.550 -4.367 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.200 6.842 -7.435 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.460 9.143 -6.615 1.00 0.00 H new ATOM 59 N GLN A 4 -5.887 2.337 -3.696 1.00 0.00 N ATOM 60 CA GLN A 4 -6.239 1.018 -3.075 1.00 0.00 C ATOM 61 C GLN A 4 -5.328 -0.081 -3.611 1.00 0.00 C ATOM 62 O GLN A 4 -4.865 -0.033 -4.733 1.00 0.00 O ATOM 63 CB GLN A 4 -7.721 0.664 -3.396 1.00 0.00 C ATOM 64 CG GLN A 4 -8.125 -0.678 -2.723 1.00 0.00 C ATOM 65 CD GLN A 4 -9.569 -1.040 -3.100 1.00 0.00 C ATOM 66 OE1 GLN A 4 -9.892 -1.224 -4.258 1.00 0.00 O ATOM 67 NE2 GLN A 4 -10.467 -1.153 -2.162 1.00 0.00 N ATOM 0 H GLN A 4 -5.777 2.328 -4.710 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.106 1.094 -1.996 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.375 1.463 -3.046 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.857 0.591 -4.475 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.448 -1.471 -3.039 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.033 -0.594 -1.640 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -10.208 -1.001 -1.187 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -11.429 -1.393 -2.403 1.00 0.00 H new ATOM 76 N CYS A 5 -5.121 -1.046 -2.757 1.00 0.00 N ATOM 77 CA CYS A 5 -4.279 -2.217 -3.069 1.00 0.00 C ATOM 78 C CYS A 5 -5.353 -3.237 -3.381 1.00 0.00 C ATOM 79 O CYS A 5 -5.968 -3.764 -2.474 1.00 0.00 O ATOM 80 CB CYS A 5 -3.493 -2.648 -1.860 1.00 0.00 C ATOM 81 SG CYS A 5 -2.696 -4.244 -2.118 1.00 0.00 S ATOM 0 H CYS A 5 -5.522 -1.062 -1.819 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.542 -2.055 -3.855 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.737 -1.897 -1.630 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.156 -2.708 -0.997 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.935 -4.519 -1.100 1.00 0.00 H new ATOM 86 N LYS A 6 -5.551 -3.490 -4.649 1.00 0.00 N ATOM 87 CA LYS A 6 -6.598 -4.471 -5.048 1.00 0.00 C ATOM 88 C LYS A 6 -5.966 -5.868 -5.064 1.00 0.00 C ATOM 89 O LYS A 6 -6.234 -6.689 -5.920 1.00 0.00 O ATOM 90 CB LYS A 6 -7.129 -4.056 -6.446 1.00 0.00 C ATOM 91 CG LYS A 6 -7.562 -2.557 -6.415 1.00 0.00 C ATOM 92 CD LYS A 6 -8.177 -2.156 -7.778 1.00 0.00 C ATOM 93 CE LYS A 6 -8.305 -0.615 -7.904 1.00 0.00 C ATOM 94 NZ LYS A 6 -9.159 -0.022 -6.834 1.00 0.00 N ATOM 0 H LYS A 6 -5.036 -3.062 -5.419 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.436 -4.487 -4.351 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.356 -4.207 -7.200 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.975 -4.684 -6.727 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.288 -2.396 -5.618 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.701 -1.926 -6.195 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.555 -2.539 -8.587 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.160 -2.615 -7.886 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.312 -0.167 -7.862 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.725 -0.367 -8.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.696 0.826 -6.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.084 0.239 -7.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.294 -0.717 -6.072 1.00 0.00 H new ATOM 108 N THR A 7 -5.131 -6.065 -4.071 1.00 0.00 N ATOM 109 CA THR A 7 -4.403 -7.342 -3.874 1.00 0.00 C ATOM 110 C THR A 7 -4.927 -7.880 -2.538 1.00 0.00 C ATOM 111 O THR A 7 -5.183 -9.063 -2.422 1.00 0.00 O ATOM 112 CB THR A 7 -2.884 -7.073 -3.802 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.581 -6.354 -4.990 1.00 0.00 O ATOM 114 CG2 THR A 7 -2.085 -8.376 -3.956 1.00 0.00 C ATOM 0 H THR A 7 -4.922 -5.358 -3.366 1.00 0.00 H new ATOM 0 HA THR A 7 -4.559 -8.051 -4.687 1.00 0.00 H new ATOM 0 HB THR A 7 -2.644 -6.578 -2.861 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.624 -6.146 -5.011 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.019 -8.157 -3.902 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.355 -9.065 -3.156 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.313 -8.831 -4.920 1.00 0.00 H new ATOM 122 N CYS A 8 -5.067 -6.996 -1.570 1.00 0.00 N ATOM 123 CA CYS A 8 -5.576 -7.420 -0.222 1.00 0.00 C ATOM 124 C CYS A 8 -6.808 -6.598 0.190 1.00 0.00 C ATOM 125 O CYS A 8 -7.597 -7.055 0.992 1.00 0.00 O ATOM 126 CB CYS A 8 -4.469 -7.245 0.825 1.00 0.00 C ATOM 127 SG CYS A 8 -3.931 -5.559 1.193 1.00 0.00 S ATOM 0 H CYS A 8 -4.851 -6.003 -1.657 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.868 -8.468 -0.282 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.810 -7.700 1.755 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.599 -7.811 0.493 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.459 -5.009 0.114 1.00 0.00 H new ATOM 132 N GLN A 9 -6.897 -5.416 -0.376 1.00 0.00 N ATOM 133 CA GLN A 9 -7.987 -4.402 -0.165 1.00 0.00 C ATOM 134 C GLN A 9 -7.706 -3.504 1.041 1.00 0.00 C ATOM 135 O GLN A 9 -8.453 -3.427 1.999 1.00 0.00 O ATOM 136 CB GLN A 9 -9.406 -5.092 0.005 1.00 0.00 C ATOM 137 CG GLN A 9 -9.890 -5.669 -1.354 1.00 0.00 C ATOM 138 CD GLN A 9 -8.991 -6.813 -1.845 1.00 0.00 C ATOM 139 OE1 GLN A 9 -8.208 -6.602 -2.867 1.00 0.00 O flip ATOM 140 NE2 GLN A 9 -8.991 -7.901 -1.303 1.00 0.00 N flip ATOM 0 H GLN A 9 -6.191 -5.088 -1.035 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.004 -3.782 -1.061 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.344 -5.890 0.745 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.129 -4.366 0.378 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -10.913 -6.030 -1.251 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -9.906 -4.875 -2.100 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -9.601 -8.072 -0.504 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -8.381 -8.642 -1.648 1.00 0.00 H new ATOM 149 N ARG A 10 -6.583 -2.848 0.920 1.00 0.00 N ATOM 150 CA ARG A 10 -6.088 -1.894 1.963 1.00 0.00 C ATOM 151 C ARG A 10 -6.040 -0.561 1.214 1.00 0.00 C ATOM 152 O ARG A 10 -5.865 -0.574 0.011 1.00 0.00 O ATOM 153 CB ARG A 10 -4.689 -2.344 2.439 1.00 0.00 C ATOM 154 CG ARG A 10 -4.219 -1.437 3.601 1.00 0.00 C ATOM 155 CD ARG A 10 -2.977 -2.068 4.255 1.00 0.00 C ATOM 156 NE ARG A 10 -2.543 -1.191 5.384 1.00 0.00 N ATOM 157 CZ ARG A 10 -1.304 -0.789 5.479 1.00 0.00 C ATOM 158 NH1 ARG A 10 -0.358 -1.678 5.615 1.00 0.00 N ATOM 159 NH2 ARG A 10 -1.051 0.489 5.441 1.00 0.00 N ATOM 0 H ARG A 10 -5.965 -2.936 0.113 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.707 -1.836 2.859 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.722 -3.383 2.766 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.979 -2.292 1.614 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.984 -0.440 3.229 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.016 -1.323 4.336 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.207 -3.069 4.619 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.175 -2.171 3.525 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.222 -0.903 6.089 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.591 -2.670 5.646 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.615 -1.380 5.690 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.815 1.157 5.338 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.089 0.821 5.514 1.00 0.00 H new ATOM 173 N LYS A 11 -6.187 0.538 1.911 1.00 0.00 N ATOM 174 CA LYS A 11 -6.152 1.857 1.206 1.00 0.00 C ATOM 175 C LYS A 11 -5.003 2.743 1.677 1.00 0.00 C ATOM 176 O LYS A 11 -4.435 2.554 2.736 1.00 0.00 O ATOM 177 CB LYS A 11 -7.518 2.576 1.423 1.00 0.00 C ATOM 178 CG LYS A 11 -7.669 3.268 2.815 1.00 0.00 C ATOM 179 CD LYS A 11 -7.491 2.314 4.024 1.00 0.00 C ATOM 180 CE LYS A 11 -8.537 1.184 4.012 1.00 0.00 C ATOM 181 NZ LYS A 11 -8.386 0.352 5.241 1.00 0.00 N ATOM 0 H LYS A 11 -6.327 0.581 2.920 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.983 1.672 0.145 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.648 3.325 0.642 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.321 1.848 1.304 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.936 4.071 2.890 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.655 3.730 2.873 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.490 1.884 4.005 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.577 2.881 4.951 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.542 1.605 3.966 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.409 0.566 3.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.093 -0.411 5.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.432 -0.060 5.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.529 0.946 6.082 1.00 0.00 H new ATOM 195 N PHE A 12 -4.715 3.693 0.828 1.00 0.00 N ATOM 196 CA PHE A 12 -3.629 4.685 1.056 1.00 0.00 C ATOM 197 C PHE A 12 -4.139 6.042 0.579 1.00 0.00 C ATOM 198 O PHE A 12 -5.221 6.136 0.033 1.00 0.00 O ATOM 199 CB PHE A 12 -2.400 4.203 0.256 1.00 0.00 C ATOM 200 CG PHE A 12 -2.063 2.793 0.770 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.283 2.646 1.899 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.562 1.666 0.134 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.007 1.390 2.388 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.286 0.406 0.626 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.508 0.275 1.754 1.00 0.00 C ATOM 0 H PHE A 12 -5.213 3.825 -0.053 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.344 4.780 2.104 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.617 4.184 -0.812 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.556 4.879 0.398 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.889 3.518 2.399 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.170 1.775 -0.752 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.396 1.278 3.271 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.677 -0.470 0.130 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.289 -0.708 2.144 1.00 0.00 H new ATOM 215 N SER A 13 -3.333 7.047 0.789 1.00 0.00 N ATOM 216 CA SER A 13 -3.695 8.438 0.380 1.00 0.00 C ATOM 217 C SER A 13 -2.803 8.886 -0.783 1.00 0.00 C ATOM 218 O SER A 13 -3.140 9.811 -1.497 1.00 0.00 O ATOM 219 CB SER A 13 -3.516 9.353 1.601 1.00 0.00 C ATOM 220 OG SER A 13 -2.150 9.231 1.973 1.00 0.00 O ATOM 0 H SER A 13 -2.420 6.962 1.236 1.00 0.00 H new ATOM 0 HA SER A 13 -4.729 8.485 0.040 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.765 10.386 1.357 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.173 9.051 2.417 1.00 0.00 H new ATOM 0 HG SER A 13 -1.971 9.798 2.752 1.00 0.00 H new ATOM 226 N ARG A 14 -1.689 8.215 -0.929 1.00 0.00 N ATOM 227 CA ARG A 14 -0.729 8.544 -2.024 1.00 0.00 C ATOM 228 C ARG A 14 -0.441 7.278 -2.839 1.00 0.00 C ATOM 229 O ARG A 14 -0.924 6.202 -2.543 1.00 0.00 O ATOM 230 CB ARG A 14 0.598 9.063 -1.445 1.00 0.00 C ATOM 231 CG ARG A 14 0.369 10.078 -0.307 1.00 0.00 C ATOM 232 CD ARG A 14 1.730 10.698 0.067 1.00 0.00 C ATOM 233 NE ARG A 14 1.837 12.010 -0.644 1.00 0.00 N ATOM 234 CZ ARG A 14 2.758 12.200 -1.550 1.00 0.00 C ATOM 235 NH1 ARG A 14 2.536 11.788 -2.768 1.00 0.00 N ATOM 236 NH2 ARG A 14 3.865 12.794 -1.206 1.00 0.00 N ATOM 0 H ARG A 14 -1.401 7.443 -0.328 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.173 9.315 -2.653 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.184 8.224 -1.071 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.182 9.531 -2.237 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.328 10.854 -0.624 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.075 9.585 0.558 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.804 10.839 1.145 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.546 10.036 -0.224 1.00 0.00 H new ATOM 0 HE ARG A 14 1.185 12.762 -0.419 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.656 11.327 -2.998 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.243 11.927 -3.490 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.001 13.102 -0.243 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.596 12.951 -1.900 1.00 0.00 H new ATOM 250 N SER A 15 0.370 7.466 -3.846 1.00 0.00 N ATOM 251 CA SER A 15 0.768 6.352 -4.755 1.00 0.00 C ATOM 252 C SER A 15 2.103 5.777 -4.253 1.00 0.00 C ATOM 253 O SER A 15 2.380 4.608 -4.439 1.00 0.00 O ATOM 254 CB SER A 15 0.895 6.926 -6.172 1.00 0.00 C ATOM 255 OG SER A 15 1.932 7.895 -6.092 1.00 0.00 O ATOM 0 H SER A 15 0.783 8.368 -4.082 1.00 0.00 H new ATOM 0 HA SER A 15 0.032 5.548 -4.768 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.141 6.145 -6.892 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.041 7.378 -6.499 1.00 0.00 H new ATOM 0 HG SER A 15 2.067 8.303 -6.973 1.00 0.00 H new ATOM 261 N ASP A 16 2.876 6.621 -3.609 1.00 0.00 N ATOM 262 CA ASP A 16 4.206 6.202 -3.064 1.00 0.00 C ATOM 263 C ASP A 16 4.010 5.550 -1.690 1.00 0.00 C ATOM 264 O ASP A 16 4.943 5.356 -0.934 1.00 0.00 O ATOM 265 CB ASP A 16 5.119 7.441 -2.939 1.00 0.00 C ATOM 266 CG ASP A 16 4.483 8.517 -2.030 1.00 0.00 C ATOM 267 OD1 ASP A 16 3.547 9.142 -2.498 1.00 0.00 O ATOM 268 OD2 ASP A 16 4.964 8.652 -0.917 1.00 0.00 O ATOM 0 H ASP A 16 2.636 7.597 -3.436 1.00 0.00 H new ATOM 0 HA ASP A 16 4.672 5.481 -3.736 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.086 7.144 -2.533 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.304 7.860 -3.928 1.00 0.00 H new ATOM 273 N HIS A 17 2.767 5.235 -1.436 1.00 0.00 N ATOM 274 CA HIS A 17 2.344 4.583 -0.177 1.00 0.00 C ATOM 275 C HIS A 17 1.862 3.242 -0.729 1.00 0.00 C ATOM 276 O HIS A 17 2.401 2.202 -0.404 1.00 0.00 O ATOM 277 CB HIS A 17 1.180 5.358 0.484 1.00 0.00 C ATOM 278 CG HIS A 17 1.645 6.660 1.154 1.00 0.00 C ATOM 279 ND1 HIS A 17 0.874 7.407 1.874 1.00 0.00 N ATOM 280 CD2 HIS A 17 2.866 7.321 1.181 1.00 0.00 C ATOM 281 CE1 HIS A 17 1.534 8.430 2.312 1.00 0.00 C ATOM 282 NE2 HIS A 17 2.777 8.419 1.905 1.00 0.00 N ATOM 0 H HIS A 17 2.000 5.415 -2.084 1.00 0.00 H new ATOM 0 HA HIS A 17 3.112 4.520 0.594 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.428 5.590 -0.270 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.700 4.722 1.228 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.761 6.983 0.680 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.110 9.201 2.938 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.508 9.102 2.102 1.00 0.00 H new ATOM 290 N LEU A 18 0.852 3.327 -1.563 1.00 0.00 N ATOM 291 CA LEU A 18 0.265 2.115 -2.202 1.00 0.00 C ATOM 292 C LEU A 18 1.360 1.162 -2.711 1.00 0.00 C ATOM 293 O LEU A 18 1.338 -0.007 -2.385 1.00 0.00 O ATOM 294 CB LEU A 18 -0.625 2.542 -3.379 1.00 0.00 C ATOM 295 CG LEU A 18 -1.235 1.281 -4.062 1.00 0.00 C ATOM 296 CD1 LEU A 18 -2.201 0.538 -3.134 1.00 0.00 C ATOM 297 CD2 LEU A 18 -1.948 1.696 -5.364 1.00 0.00 C ATOM 0 H LEU A 18 0.405 4.204 -1.830 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.325 1.587 -1.453 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.421 3.197 -3.026 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.040 3.112 -4.101 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.422 0.593 -4.293 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.603 -0.334 -3.650 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.670 0.217 -2.238 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.018 1.202 -2.853 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.375 0.814 -5.842 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.743 2.405 -5.133 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.231 2.163 -6.039 1.00 0.00 H new ATOM 309 N LYS A 19 2.277 1.674 -3.503 1.00 0.00 N ATOM 310 CA LYS A 19 3.372 0.801 -4.033 1.00 0.00 C ATOM 311 C LYS A 19 4.142 0.167 -2.879 1.00 0.00 C ATOM 312 O LYS A 19 4.085 -1.035 -2.713 1.00 0.00 O ATOM 313 CB LYS A 19 4.310 1.663 -4.919 1.00 0.00 C ATOM 314 CG LYS A 19 3.953 1.476 -6.411 1.00 0.00 C ATOM 315 CD LYS A 19 2.481 1.855 -6.716 1.00 0.00 C ATOM 316 CE LYS A 19 2.204 1.574 -8.202 1.00 0.00 C ATOM 317 NZ LYS A 19 2.422 0.128 -8.507 1.00 0.00 N ATOM 0 H LYS A 19 2.313 2.649 -3.801 1.00 0.00 H new ATOM 0 HA LYS A 19 2.951 -0.005 -4.634 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.218 2.714 -4.644 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.348 1.378 -4.747 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.617 2.088 -7.021 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.125 0.438 -6.696 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.803 1.277 -6.088 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.306 2.907 -6.490 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.179 1.854 -8.447 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.858 2.186 -8.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.870 -0.137 -9.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.432 -0.040 -8.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.116 -0.448 -7.697 1.00 0.00 H new ATOM 331 N THR A 20 4.835 0.992 -2.129 1.00 0.00 N ATOM 332 CA THR A 20 5.641 0.529 -0.949 1.00 0.00 C ATOM 333 C THR A 20 4.962 -0.664 -0.260 1.00 0.00 C ATOM 334 O THR A 20 5.575 -1.670 0.038 1.00 0.00 O ATOM 335 CB THR A 20 5.785 1.719 0.023 1.00 0.00 C ATOM 336 OG1 THR A 20 6.450 2.715 -0.742 1.00 0.00 O ATOM 337 CG2 THR A 20 6.739 1.403 1.198 1.00 0.00 C ATOM 0 H THR A 20 4.877 1.998 -2.290 1.00 0.00 H new ATOM 0 HA THR A 20 6.625 0.193 -1.275 1.00 0.00 H new ATOM 0 HB THR A 20 4.809 1.989 0.425 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.907 3.531 -0.760 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.808 2.271 1.854 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.354 0.552 1.760 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.729 1.163 0.809 1.00 0.00 H new ATOM 345 N HIS A 21 3.687 -0.469 -0.044 1.00 0.00 N ATOM 346 CA HIS A 21 2.838 -1.498 0.606 1.00 0.00 C ATOM 347 C HIS A 21 2.704 -2.787 -0.231 1.00 0.00 C ATOM 348 O HIS A 21 3.057 -3.849 0.237 1.00 0.00 O ATOM 349 CB HIS A 21 1.424 -0.887 0.858 1.00 0.00 C ATOM 350 CG HIS A 21 0.463 -2.052 1.095 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.310 -2.672 2.219 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.380 -2.703 0.208 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.544 -3.630 2.068 1.00 0.00 C ATOM 354 NE2 HIS A 21 -0.987 -3.680 0.840 1.00 0.00 N ATOM 0 H HIS A 21 3.191 0.385 -0.300 1.00 0.00 H new ATOM 0 HA HIS A 21 3.319 -1.783 1.542 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.441 -0.221 1.721 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.104 -0.292 0.002 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.789 -2.441 3.090 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.515 -2.448 -0.833 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.852 -4.302 2.855 1.00 0.00 H new ATOM 362 N THR A 22 2.204 -2.651 -1.437 1.00 0.00 N ATOM 363 CA THR A 22 2.007 -3.822 -2.349 1.00 0.00 C ATOM 364 C THR A 22 3.286 -4.638 -2.504 1.00 0.00 C ATOM 365 O THR A 22 3.253 -5.794 -2.885 1.00 0.00 O ATOM 366 CB THR A 22 1.509 -3.292 -3.695 1.00 0.00 C ATOM 367 OG1 THR A 22 0.312 -2.620 -3.333 1.00 0.00 O ATOM 368 CG2 THR A 22 1.045 -4.401 -4.665 1.00 0.00 C ATOM 0 H THR A 22 1.918 -1.757 -1.835 1.00 0.00 H new ATOM 0 HA THR A 22 1.269 -4.501 -1.923 1.00 0.00 H new ATOM 0 HB THR A 22 2.299 -2.722 -4.184 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.509 -1.678 -3.149 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.706 -3.950 -5.598 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.876 -5.076 -4.870 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.226 -4.960 -4.213 1.00 0.00 H new ATOM 376 N ARG A 23 4.399 -4.015 -2.202 1.00 0.00 N ATOM 377 CA ARG A 23 5.693 -4.747 -2.314 1.00 0.00 C ATOM 378 C ARG A 23 5.910 -5.596 -1.032 1.00 0.00 C ATOM 379 O ARG A 23 7.002 -5.722 -0.510 1.00 0.00 O ATOM 380 CB ARG A 23 6.836 -3.717 -2.496 1.00 0.00 C ATOM 381 CG ARG A 23 6.666 -2.850 -3.776 1.00 0.00 C ATOM 382 CD ARG A 23 6.681 -3.683 -5.085 1.00 0.00 C ATOM 383 NE ARG A 23 5.341 -4.324 -5.305 1.00 0.00 N ATOM 384 CZ ARG A 23 4.615 -4.039 -6.357 1.00 0.00 C ATOM 385 NH1 ARG A 23 4.511 -2.803 -6.767 1.00 0.00 N ATOM 386 NH2 ARG A 23 4.002 -5.010 -6.977 1.00 0.00 N ATOM 0 H ARG A 23 4.465 -3.047 -1.888 1.00 0.00 H new ATOM 0 HA ARG A 23 5.683 -5.416 -3.174 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.874 -3.065 -1.623 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.789 -4.243 -2.543 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.726 -2.301 -3.713 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.465 -2.110 -3.815 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.929 -3.041 -5.931 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.454 -4.449 -5.029 1.00 0.00 H new ATOM 0 HE ARG A 23 4.989 -4.995 -4.622 1.00 0.00 H new ATOM 0 HH11 ARG A 23 4.996 -2.057 -6.267 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.945 -2.583 -7.587 1.00 0.00 H new ATOM 0 HH21 ARG A 23 4.094 -5.968 -6.640 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.431 -4.811 -7.799 1.00 0.00 H new ATOM 400 N THR A 24 4.806 -6.145 -0.589 1.00 0.00 N ATOM 401 CA THR A 24 4.685 -7.026 0.610 1.00 0.00 C ATOM 402 C THR A 24 3.941 -8.289 0.103 1.00 0.00 C ATOM 403 O THR A 24 3.838 -9.275 0.802 1.00 0.00 O ATOM 404 CB THR A 24 3.856 -6.322 1.720 1.00 0.00 C ATOM 405 OG1 THR A 24 4.012 -7.182 2.841 1.00 0.00 O ATOM 406 CG2 THR A 24 2.321 -6.368 1.469 1.00 0.00 C ATOM 0 H THR A 24 3.911 -6.001 -1.056 1.00 0.00 H new ATOM 0 HA THR A 24 5.656 -7.265 1.043 1.00 0.00 H new ATOM 0 HB THR A 24 4.183 -5.286 1.803 1.00 0.00 H new ATOM 0 HG1 THR A 24 4.020 -8.114 2.539 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.804 -5.858 2.282 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.092 -5.872 0.526 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.991 -7.406 1.423 1.00 0.00 H new ATOM 414 N HIS A 25 3.447 -8.175 -1.111 1.00 0.00 N ATOM 415 CA HIS A 25 2.692 -9.240 -1.831 1.00 0.00 C ATOM 416 C HIS A 25 3.693 -9.753 -2.874 1.00 0.00 C ATOM 417 O HIS A 25 3.878 -10.941 -3.049 1.00 0.00 O ATOM 418 CB HIS A 25 1.456 -8.634 -2.541 1.00 0.00 C ATOM 419 CG HIS A 25 0.490 -7.973 -1.545 1.00 0.00 C ATOM 420 ND1 HIS A 25 0.088 -8.526 -0.448 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.157 -6.737 -1.566 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.728 -7.737 0.173 1.00 0.00 C ATOM 423 NE2 HIS A 25 -0.909 -6.620 -0.485 1.00 0.00 N ATOM 0 H HIS A 25 3.550 -7.323 -1.662 1.00 0.00 H new ATOM 0 HA HIS A 25 2.326 -10.022 -1.166 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.784 -7.896 -3.273 1.00 0.00 H new ATOM 0 HB3 HIS A 25 0.932 -9.417 -3.090 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.372 -9.449 -0.120 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.059 -5.993 -2.343 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.200 -7.971 1.116 1.00 0.00 H new