USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 207 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 Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.0501 X(o=-0.05,f=-0.33) USER MOD Single : A 6 GLN : amide:sc= -0.23 K(o=-0.23,f=-1.8) USER MOD Single : A 7 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0278) USER MOD Single : A 10 GLN : amide:sc= -0.0482 X(o=-0.048,f=-0.023) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot -152:sc= 1.17 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.65 F(o=-6.1!,f=-0.65) USER MOD Single : A 24 ASN :FLIP amide:sc= -0.0952 F(o=-1,f=-0.095) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.760 12.508 -4.725 1.00 0.00 N ATOM 2 CA CYS A 1 -1.234 11.482 -3.757 1.00 0.00 C ATOM 3 C CYS A 1 -1.818 10.331 -4.598 1.00 0.00 C ATOM 4 O CYS A 1 -2.720 10.537 -5.388 1.00 0.00 O ATOM 5 CB CYS A 1 -2.298 12.135 -2.829 1.00 0.00 C ATOM 6 SG CYS A 1 -4.065 11.856 -3.112 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.354 13.313 -4.207 1.00 0.00 H new ATOM 0 H2 CYS A 1 -0.035 12.093 -5.344 1.00 0.00 H new ATOM 0 H3 CYS A 1 -1.560 12.837 -5.302 1.00 0.00 H new ATOM 0 HA CYS A 1 -0.440 11.096 -3.117 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.080 11.809 -1.812 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.134 13.212 -2.861 1.00 0.00 H new ATOM 13 N ARG A 2 -1.283 9.149 -4.402 1.00 0.00 N ATOM 14 CA ARG A 2 -1.754 7.945 -5.162 1.00 0.00 C ATOM 15 C ARG A 2 -3.085 7.417 -4.609 1.00 0.00 C ATOM 16 O ARG A 2 -3.255 7.276 -3.416 1.00 0.00 O ATOM 17 CB ARG A 2 -0.641 6.874 -5.068 1.00 0.00 C ATOM 18 CG ARG A 2 -0.931 5.644 -5.977 1.00 0.00 C ATOM 19 CD ARG A 2 0.067 5.588 -7.165 1.00 0.00 C ATOM 20 NE ARG A 2 0.588 4.192 -7.304 1.00 0.00 N ATOM 21 CZ ARG A 2 1.645 3.821 -6.632 1.00 0.00 C ATOM 22 NH1 ARG A 2 2.807 4.324 -6.940 1.00 0.00 N ATOM 23 NH2 ARG A 2 1.502 2.957 -5.668 1.00 0.00 N ATOM 0 H ARG A 2 -0.530 8.964 -3.739 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.941 8.207 -6.204 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.313 7.318 -5.353 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.543 6.544 -4.034 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.857 4.728 -5.391 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.952 5.699 -6.356 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.427 5.898 -8.086 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.891 6.281 -6.997 1.00 0.00 H new ATOM 0 HE ARG A 2 0.118 3.531 -7.923 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.885 5.001 -7.699 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.639 4.041 -6.422 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.578 2.584 -5.451 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.314 2.654 -5.131 1.00 0.00 H new ATOM 37 N ILE A 3 -3.991 7.140 -5.514 1.00 0.00 N ATOM 38 CA ILE A 3 -5.343 6.620 -5.150 1.00 0.00 C ATOM 39 C ILE A 3 -5.286 5.283 -4.370 1.00 0.00 C ATOM 40 O ILE A 3 -4.298 4.578 -4.454 1.00 0.00 O ATOM 41 CB ILE A 3 -6.149 6.453 -6.466 1.00 0.00 C ATOM 42 CG1 ILE A 3 -5.421 5.470 -7.438 1.00 0.00 C ATOM 43 CG2 ILE A 3 -6.316 7.846 -7.127 1.00 0.00 C ATOM 44 CD1 ILE A 3 -6.228 5.297 -8.739 1.00 0.00 C ATOM 0 H ILE A 3 -3.844 7.256 -6.517 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.826 7.331 -4.479 1.00 0.00 H new ATOM 0 HB ILE A 3 -7.129 6.032 -6.242 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.425 5.849 -7.669 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -5.289 4.502 -6.954 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -6.881 7.744 -8.054 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.851 8.510 -6.447 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -5.334 8.265 -7.345 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.705 4.609 -9.403 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -7.214 4.896 -8.505 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.337 6.264 -9.231 1.00 0.00 H new ATOM 71 N ASN A 5 -6.249 1.280 -3.463 1.00 0.00 N ATOM 72 CA ASN A 5 -6.082 -0.015 -4.206 1.00 0.00 C ATOM 73 C ASN A 5 -4.997 -0.023 -5.303 1.00 0.00 C ATOM 74 O ASN A 5 -4.919 -0.953 -6.083 1.00 0.00 O ATOM 75 CB ASN A 5 -7.470 -0.410 -4.812 1.00 0.00 C ATOM 76 CG ASN A 5 -7.866 0.478 -6.001 1.00 0.00 C ATOM 77 OD1 ASN A 5 -7.341 0.358 -7.089 1.00 0.00 O ATOM 78 ND2 ASN A 5 -8.789 1.383 -5.827 1.00 0.00 N ATOM 0 HA ASN A 5 -5.726 -0.744 -3.478 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.439 -1.451 -5.134 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -8.234 -0.338 -4.038 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -9.066 1.985 -6.603 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -9.234 1.489 -4.915 1.00 0.00 H new ATOM 85 N GLN A 6 -4.191 1.008 -5.332 1.00 0.00 N ATOM 86 CA GLN A 6 -3.100 1.116 -6.344 1.00 0.00 C ATOM 87 C GLN A 6 -1.872 0.379 -5.809 1.00 0.00 C ATOM 88 O GLN A 6 -1.453 0.623 -4.693 1.00 0.00 O ATOM 89 CB GLN A 6 -2.791 2.610 -6.573 1.00 0.00 C ATOM 90 CG GLN A 6 -2.306 2.834 -8.016 1.00 0.00 C ATOM 91 CD GLN A 6 -3.450 2.653 -9.032 1.00 0.00 C ATOM 92 OE1 GLN A 6 -4.585 2.377 -8.695 1.00 0.00 O ATOM 93 NE2 GLN A 6 -3.184 2.804 -10.301 1.00 0.00 N ATOM 0 H GLN A 6 -4.246 1.794 -4.684 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.394 0.669 -7.294 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.683 3.207 -6.384 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.029 2.944 -5.869 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.891 3.837 -8.109 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.502 2.134 -8.243 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.237 3.036 -10.599 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.924 2.690 -10.994 1.00 0.00 H new ATOM 102 N LYS A 7 -1.338 -0.495 -6.625 1.00 0.00 N ATOM 103 CA LYS A 7 -0.134 -1.294 -6.233 1.00 0.00 C ATOM 104 C LYS A 7 0.978 -0.424 -5.621 1.00 0.00 C ATOM 105 O LYS A 7 1.688 0.277 -6.315 1.00 0.00 O ATOM 106 CB LYS A 7 0.402 -2.038 -7.491 1.00 0.00 C ATOM 107 CG LYS A 7 0.782 -3.500 -7.124 1.00 0.00 C ATOM 108 CD LYS A 7 2.057 -3.545 -6.234 1.00 0.00 C ATOM 109 CE LYS A 7 3.326 -3.417 -7.098 1.00 0.00 C ATOM 110 NZ LYS A 7 3.626 -4.719 -7.754 1.00 0.00 N ATOM 0 H LYS A 7 -1.691 -0.692 -7.562 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.435 -2.005 -5.464 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.356 -2.037 -8.275 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.273 -1.516 -7.888 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.048 -3.973 -6.599 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.951 -4.074 -8.035 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.025 -2.737 -5.503 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.084 -4.480 -5.675 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.186 -2.643 -7.853 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.169 -3.109 -6.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.544 -4.660 -8.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.661 -5.470 -7.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.882 -4.938 -8.447 1.00 0.00 H new ATOM 124 N CYS A 8 1.069 -0.513 -4.317 1.00 0.00 N ATOM 125 CA CYS A 8 2.089 0.257 -3.546 1.00 0.00 C ATOM 126 C CYS A 8 2.797 -0.661 -2.554 1.00 0.00 C ATOM 127 O CYS A 8 2.199 -1.562 -1.996 1.00 0.00 O ATOM 128 CB CYS A 8 1.391 1.390 -2.794 1.00 0.00 C ATOM 129 SG CYS A 8 0.084 0.983 -1.608 1.00 0.00 S ATOM 0 H CYS A 8 0.464 -1.101 -3.744 1.00 0.00 H new ATOM 0 HA CYS A 8 2.830 0.669 -4.231 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.157 1.951 -2.259 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.963 2.063 -3.537 1.00 0.00 H new ATOM 134 N PHE A 9 4.063 -0.388 -2.371 1.00 0.00 N ATOM 135 CA PHE A 9 4.891 -1.197 -1.432 1.00 0.00 C ATOM 136 C PHE A 9 4.794 -0.573 -0.043 1.00 0.00 C ATOM 137 O PHE A 9 4.859 0.633 0.107 1.00 0.00 O ATOM 138 CB PHE A 9 6.361 -1.194 -1.914 1.00 0.00 C ATOM 139 CG PHE A 9 6.842 -2.636 -2.135 1.00 0.00 C ATOM 140 CD1 PHE A 9 6.650 -3.256 -3.357 1.00 0.00 C ATOM 141 CD2 PHE A 9 7.472 -3.330 -1.118 1.00 0.00 C ATOM 142 CE1 PHE A 9 7.081 -4.550 -3.559 1.00 0.00 C ATOM 143 CE2 PHE A 9 7.905 -4.626 -1.320 1.00 0.00 C ATOM 144 CZ PHE A 9 7.710 -5.236 -2.541 1.00 0.00 C ATOM 0 H PHE A 9 4.562 0.369 -2.838 1.00 0.00 H new ATOM 0 HA PHE A 9 4.534 -2.226 -1.398 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.448 -0.626 -2.841 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.993 -0.699 -1.177 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.159 -2.723 -4.158 1.00 0.00 H new ATOM 0 HD2 PHE A 9 7.626 -2.856 -0.160 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.926 -5.027 -4.515 1.00 0.00 H new ATOM 0 HE2 PHE A 9 8.396 -5.162 -0.521 1.00 0.00 H new ATOM 0 HZ PHE A 9 8.049 -6.249 -2.700 1.00 0.00 H new ATOM 154 N GLN A 10 4.636 -1.433 0.926 1.00 0.00 N ATOM 155 CA GLN A 10 4.525 -1.003 2.347 1.00 0.00 C ATOM 156 C GLN A 10 5.750 -0.168 2.747 1.00 0.00 C ATOM 157 O GLN A 10 5.662 0.713 3.581 1.00 0.00 O ATOM 158 CB GLN A 10 4.418 -2.261 3.230 1.00 0.00 C ATOM 159 CG GLN A 10 3.282 -3.178 2.688 1.00 0.00 C ATOM 160 CD GLN A 10 2.523 -3.853 3.838 1.00 0.00 C ATOM 161 OE1 GLN A 10 3.101 -4.339 4.790 1.00 0.00 O ATOM 162 NE2 GLN A 10 1.219 -3.904 3.781 1.00 0.00 N ATOM 0 H GLN A 10 4.578 -2.442 0.787 1.00 0.00 H new ATOM 0 HA GLN A 10 3.639 -0.383 2.480 1.00 0.00 H new ATOM 0 HB2 GLN A 10 5.366 -2.800 3.231 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.211 -1.978 4.262 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.589 -2.588 2.087 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.706 -3.938 2.032 1.00 0.00 H new ATOM 0 HE21 GLN A 10 0.727 -3.498 2.985 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.693 -4.350 4.533 1.00 0.00 H new ATOM 171 N HIS A 11 6.855 -0.490 2.120 1.00 0.00 N ATOM 172 CA HIS A 11 8.139 0.222 2.389 1.00 0.00 C ATOM 173 C HIS A 11 8.063 1.668 1.883 1.00 0.00 C ATOM 174 O HIS A 11 8.613 2.564 2.492 1.00 0.00 O ATOM 175 CB HIS A 11 9.278 -0.528 1.677 1.00 0.00 C ATOM 176 CG HIS A 11 10.560 -0.361 2.494 1.00 0.00 C ATOM 177 ND1 HIS A 11 11.305 0.694 2.511 1.00 0.00 N ATOM 178 CD2 HIS A 11 11.186 -1.241 3.356 1.00 0.00 C ATOM 179 CE1 HIS A 11 12.310 0.501 3.308 1.00 0.00 C ATOM 180 NE2 HIS A 11 12.276 -0.689 3.855 1.00 0.00 N ATOM 0 H HIS A 11 6.920 -1.230 1.421 1.00 0.00 H new ATOM 0 HA HIS A 11 8.326 0.246 3.463 1.00 0.00 H new ATOM 0 HB2 HIS A 11 9.029 -1.584 1.575 1.00 0.00 H new ATOM 0 HB3 HIS A 11 9.418 -0.135 0.670 1.00 0.00 H new ATOM 0 HD2 HIS A 11 10.835 -2.236 3.588 1.00 0.00 H new ATOM 0 HE1 HIS A 11 13.081 1.233 3.498 1.00 0.00 H new ATOM 0 HE2 HIS A 11 12.939 -1.095 4.515 1.00 0.00 H new ATOM 188 N LEU A 12 7.379 1.835 0.778 1.00 0.00 N ATOM 189 CA LEU A 12 7.212 3.185 0.158 1.00 0.00 C ATOM 190 C LEU A 12 5.726 3.444 -0.144 1.00 0.00 C ATOM 191 O LEU A 12 5.322 3.609 -1.280 1.00 0.00 O ATOM 192 CB LEU A 12 8.074 3.237 -1.137 1.00 0.00 C ATOM 193 CG LEU A 12 7.692 2.087 -2.132 1.00 0.00 C ATOM 194 CD1 LEU A 12 7.340 2.686 -3.513 1.00 0.00 C ATOM 195 CD2 LEU A 12 8.883 1.119 -2.299 1.00 0.00 C ATOM 0 H LEU A 12 6.921 1.078 0.271 1.00 0.00 H new ATOM 0 HA LEU A 12 7.547 3.966 0.841 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.939 4.202 -1.626 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.129 3.157 -0.876 1.00 0.00 H new ATOM 0 HG LEU A 12 6.833 1.548 -1.732 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.075 1.883 -4.201 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.496 3.368 -3.409 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.200 3.230 -3.904 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.610 0.323 -2.992 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.742 1.663 -2.692 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.139 0.687 -1.332 1.00 0.00 H new ATOM 207 N ASP A 13 4.952 3.466 0.913 1.00 0.00 N ATOM 208 CA ASP A 13 3.480 3.709 0.780 1.00 0.00 C ATOM 209 C ASP A 13 3.275 5.165 0.330 1.00 0.00 C ATOM 210 O ASP A 13 3.218 6.089 1.119 1.00 0.00 O ATOM 211 CB ASP A 13 2.790 3.443 2.151 1.00 0.00 C ATOM 212 CG ASP A 13 3.579 4.060 3.324 1.00 0.00 C ATOM 213 OD1 ASP A 13 4.502 3.394 3.768 1.00 0.00 O ATOM 214 OD2 ASP A 13 3.215 5.159 3.711 1.00 0.00 O ATOM 0 H ASP A 13 5.278 3.325 1.869 1.00 0.00 H new ATOM 0 HA ASP A 13 3.037 3.040 0.043 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.781 3.856 2.135 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.692 2.368 2.305 1.00 0.00 H new ATOM 219 N ASP A 14 3.173 5.298 -0.964 1.00 0.00 N ATOM 220 CA ASP A 14 2.975 6.618 -1.626 1.00 0.00 C ATOM 221 C ASP A 14 1.483 6.967 -1.764 1.00 0.00 C ATOM 222 O ASP A 14 1.125 7.893 -2.471 1.00 0.00 O ATOM 223 CB ASP A 14 3.655 6.525 -2.996 1.00 0.00 C ATOM 224 CG ASP A 14 3.070 5.326 -3.776 1.00 0.00 C ATOM 225 OD1 ASP A 14 1.993 5.518 -4.312 1.00 0.00 O ATOM 226 OD2 ASP A 14 3.725 4.294 -3.790 1.00 0.00 O ATOM 0 H ASP A 14 3.221 4.513 -1.614 1.00 0.00 H new ATOM 0 HA ASP A 14 3.412 7.417 -1.027 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.500 7.448 -3.555 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.731 6.404 -2.873 1.00 0.00 H new ATOM 231 N CYS A 15 0.661 6.212 -1.083 1.00 0.00 N ATOM 232 CA CYS A 15 -0.809 6.438 -1.128 1.00 0.00 C ATOM 233 C CYS A 15 -1.221 7.749 -0.471 1.00 0.00 C ATOM 234 O CYS A 15 -0.494 8.313 0.326 1.00 0.00 O ATOM 235 CB CYS A 15 -1.480 5.266 -0.427 1.00 0.00 C ATOM 236 SG CYS A 15 -0.865 3.628 -0.874 1.00 0.00 S ATOM 0 H CYS A 15 0.954 5.436 -0.489 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.121 6.507 -2.170 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.364 5.396 0.649 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.548 5.303 -0.640 1.00 0.00 H new ATOM 241 N CYS A 16 -2.395 8.182 -0.847 1.00 0.00 N ATOM 242 CA CYS A 16 -2.970 9.449 -0.307 1.00 0.00 C ATOM 243 C CYS A 16 -3.172 9.233 1.203 1.00 0.00 C ATOM 244 O CYS A 16 -2.997 10.130 2.006 1.00 0.00 O ATOM 245 CB CYS A 16 -4.303 9.713 -1.031 1.00 0.00 C ATOM 246 SG CYS A 16 -4.772 11.443 -1.264 1.00 0.00 S ATOM 0 H CYS A 16 -2.992 7.701 -1.520 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.324 10.313 -0.465 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.258 9.238 -2.011 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.097 9.217 -0.473 1.00 0.00 H new ATOM 251 N SER A 17 -3.541 8.014 1.512 1.00 0.00 N ATOM 252 CA SER A 17 -3.791 7.567 2.908 1.00 0.00 C ATOM 253 C SER A 17 -2.483 7.033 3.528 1.00 0.00 C ATOM 254 O SER A 17 -2.425 6.777 4.714 1.00 0.00 O ATOM 255 CB SER A 17 -4.852 6.468 2.859 1.00 0.00 C ATOM 256 OG SER A 17 -4.252 5.425 2.099 1.00 0.00 O ATOM 0 H SER A 17 -3.684 7.282 0.816 1.00 0.00 H new ATOM 0 HA SER A 17 -4.140 8.395 3.525 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.117 6.127 3.860 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.770 6.823 2.390 1.00 0.00 H new ATOM 0 HG SER A 17 -4.950 4.907 1.647 1.00 0.00 H new ATOM 262 N ARG A 18 -1.482 6.882 2.688 1.00 0.00 N ATOM 263 CA ARG A 18 -0.134 6.369 3.108 1.00 0.00 C ATOM 264 C ARG A 18 -0.277 4.986 3.767 1.00 0.00 C ATOM 265 O ARG A 18 0.551 4.566 4.554 1.00 0.00 O ATOM 266 CB ARG A 18 0.509 7.386 4.099 1.00 0.00 C ATOM 267 CG ARG A 18 1.279 8.450 3.291 1.00 0.00 C ATOM 268 CD ARG A 18 1.830 9.521 4.247 1.00 0.00 C ATOM 269 NE ARG A 18 0.679 10.238 4.875 1.00 0.00 N ATOM 270 CZ ARG A 18 0.197 11.313 4.313 1.00 0.00 C ATOM 271 NH1 ARG A 18 -0.668 11.186 3.345 1.00 0.00 N ATOM 272 NH2 ARG A 18 0.598 12.478 4.741 1.00 0.00 N ATOM 0 H ARG A 18 -1.547 7.101 1.694 1.00 0.00 H new ATOM 0 HA ARG A 18 0.509 6.263 2.235 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.262 7.859 4.707 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.183 6.871 4.783 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.096 7.983 2.741 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.620 8.909 2.554 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.452 9.059 5.014 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.462 10.223 3.704 1.00 0.00 H new ATOM 0 HE ARG A 18 0.271 9.888 5.742 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.958 10.257 3.038 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.055 12.015 2.895 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.276 12.536 5.501 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.234 13.331 4.316 1.00 0.00 H new ATOM 286 N LYS A 19 -1.345 4.320 3.405 1.00 0.00 N ATOM 287 CA LYS A 19 -1.653 2.966 3.937 1.00 0.00 C ATOM 288 C LYS A 19 -1.772 1.983 2.771 1.00 0.00 C ATOM 289 O LYS A 19 -2.558 2.192 1.867 1.00 0.00 O ATOM 290 CB LYS A 19 -2.977 3.033 4.712 1.00 0.00 C ATOM 291 CG LYS A 19 -2.726 3.364 6.202 1.00 0.00 C ATOM 292 CD LYS A 19 -2.378 2.073 6.991 1.00 0.00 C ATOM 293 CE LYS A 19 -3.671 1.345 7.413 1.00 0.00 C ATOM 294 NZ LYS A 19 -3.342 -0.021 7.911 1.00 0.00 N ATOM 0 H LYS A 19 -2.034 4.674 2.742 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.859 2.629 4.603 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.624 3.791 4.271 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.500 2.080 4.630 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.911 4.082 6.289 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.611 3.833 6.631 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.765 1.415 6.375 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.788 2.324 7.873 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.181 1.913 8.191 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.355 1.279 6.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.217 -0.507 8.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.874 -0.562 7.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.706 0.052 8.730 1.00 0.00 H new ATOM 308 N CYS A 20 -0.977 0.945 2.839 1.00 0.00 N ATOM 309 CA CYS A 20 -0.965 -0.109 1.797 1.00 0.00 C ATOM 310 C CYS A 20 -1.341 -1.420 2.500 1.00 0.00 C ATOM 311 O CYS A 20 -0.646 -1.863 3.394 1.00 0.00 O ATOM 312 CB CYS A 20 0.440 -0.141 1.210 1.00 0.00 C ATOM 313 SG CYS A 20 0.884 1.307 0.219 1.00 0.00 S ATOM 0 H CYS A 20 -0.318 0.786 3.601 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.668 0.064 0.982 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.157 -0.239 2.025 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.539 -1.032 0.590 1.00 0.00 H new ATOM 318 N ASN A 21 -2.434 -1.996 2.071 1.00 0.00 N ATOM 319 CA ASN A 21 -2.925 -3.279 2.668 1.00 0.00 C ATOM 320 C ASN A 21 -2.027 -4.480 2.330 1.00 0.00 C ATOM 321 O ASN A 21 -1.052 -4.362 1.613 1.00 0.00 O ATOM 322 CB ASN A 21 -4.375 -3.538 2.160 1.00 0.00 C ATOM 323 CG ASN A 21 -4.491 -3.294 0.646 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.543 -3.720 -0.138 1.00 0.00 O flip ATOM 325 ND2 ASN A 21 -5.444 -2.715 0.163 1.00 0.00 N flip ATOM 0 H ASN A 21 -3.018 -1.627 1.320 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.904 -3.175 3.753 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.664 -4.564 2.388 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.070 -2.886 2.689 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.194 -2.376 0.766 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.494 -2.568 -0.845 1.00 0.00 H new ATOM 332 N ARG A 22 -2.413 -5.604 2.878 1.00 0.00 N ATOM 333 CA ARG A 22 -1.692 -6.891 2.684 1.00 0.00 C ATOM 334 C ARG A 22 -1.584 -7.311 1.206 1.00 0.00 C ATOM 335 O ARG A 22 -0.768 -8.145 0.868 1.00 0.00 O ATOM 336 CB ARG A 22 -2.437 -7.969 3.496 1.00 0.00 C ATOM 337 CG ARG A 22 -3.888 -8.136 2.972 1.00 0.00 C ATOM 338 CD ARG A 22 -4.721 -8.990 3.954 1.00 0.00 C ATOM 339 NE ARG A 22 -4.917 -10.346 3.359 1.00 0.00 N ATOM 340 CZ ARG A 22 -4.058 -11.296 3.610 1.00 0.00 C ATOM 341 NH1 ARG A 22 -2.949 -11.338 2.923 1.00 0.00 N ATOM 342 NH2 ARG A 22 -4.336 -12.168 4.538 1.00 0.00 N ATOM 0 H ARG A 22 -3.235 -5.680 3.477 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.666 -6.769 3.030 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.906 -8.918 3.424 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.454 -7.692 4.550 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.351 -7.157 2.848 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.875 -8.609 1.990 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.211 -9.068 4.914 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.685 -8.517 4.143 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.720 -10.529 2.758 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.767 -10.636 2.205 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.265 -12.072 3.104 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.213 -12.101 5.054 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.677 -12.917 4.748 1.00 0.00 H new ATOM 356 N PHE A 23 -2.407 -6.720 0.375 1.00 0.00 N ATOM 357 CA PHE A 23 -2.408 -7.038 -1.080 1.00 0.00 C ATOM 358 C PHE A 23 -1.427 -6.128 -1.833 1.00 0.00 C ATOM 359 O PHE A 23 -1.483 -6.020 -3.044 1.00 0.00 O ATOM 360 CB PHE A 23 -3.843 -6.847 -1.591 1.00 0.00 C ATOM 361 CG PHE A 23 -4.845 -7.542 -0.652 1.00 0.00 C ATOM 362 CD1 PHE A 23 -4.909 -8.923 -0.590 1.00 0.00 C ATOM 363 CD2 PHE A 23 -5.694 -6.794 0.144 1.00 0.00 C ATOM 364 CE1 PHE A 23 -5.805 -9.545 0.254 1.00 0.00 C ATOM 365 CE2 PHE A 23 -6.591 -7.416 0.988 1.00 0.00 C ATOM 366 CZ PHE A 23 -6.646 -8.792 1.044 1.00 0.00 C ATOM 0 H PHE A 23 -3.091 -6.016 0.654 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.082 -8.064 -1.249 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.074 -5.784 -1.656 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.935 -7.256 -2.597 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -4.252 -9.518 -1.207 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.654 -5.715 0.105 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -5.847 -10.623 0.296 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.251 -6.824 1.605 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.347 -9.279 1.706 1.00 0.00 H new ATOM 376 N ASN A 24 -0.556 -5.502 -1.076 1.00 0.00 N ATOM 377 CA ASN A 24 0.479 -4.574 -1.633 1.00 0.00 C ATOM 378 C ASN A 24 -0.149 -3.530 -2.560 1.00 0.00 C ATOM 379 O ASN A 24 0.414 -3.142 -3.563 1.00 0.00 O ATOM 380 CB ASN A 24 1.539 -5.406 -2.397 1.00 0.00 C ATOM 381 CG ASN A 24 2.187 -6.411 -1.437 1.00 0.00 C ATOM 382 OD1 ASN A 24 1.502 -7.455 -1.055 1.00 0.00 O flip ATOM 383 ND2 ASN A 24 3.320 -6.255 -1.026 1.00 0.00 N flip ATOM 0 H ASN A 24 -0.520 -5.601 -0.061 1.00 0.00 H new ATOM 0 HA ASN A 24 0.951 -4.037 -0.810 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.073 -5.931 -3.231 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.299 -4.748 -2.819 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.862 -5.442 -1.320 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.729 -6.937 -0.387 1.00 0.00 H new ATOM 390 N LYS A 25 -1.323 -3.124 -2.159 1.00 0.00 N ATOM 391 CA LYS A 25 -2.120 -2.108 -2.901 1.00 0.00 C ATOM 392 C LYS A 25 -2.503 -1.035 -1.882 1.00 0.00 C ATOM 393 O LYS A 25 -2.427 -1.279 -0.694 1.00 0.00 O ATOM 394 CB LYS A 25 -3.354 -2.806 -3.486 1.00 0.00 C ATOM 395 CG LYS A 25 -3.026 -3.328 -4.902 1.00 0.00 C ATOM 396 CD LYS A 25 -4.251 -4.060 -5.496 1.00 0.00 C ATOM 397 CE LYS A 25 -4.382 -5.462 -4.875 1.00 0.00 C ATOM 398 NZ LYS A 25 -5.421 -6.241 -5.603 1.00 0.00 N ATOM 0 H LYS A 25 -1.778 -3.470 -1.314 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.573 -1.650 -3.725 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.657 -3.632 -2.843 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.193 -2.111 -3.528 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.741 -2.497 -5.547 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.173 -4.006 -4.860 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.156 -3.484 -5.306 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.146 -4.141 -6.578 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.425 -5.982 -4.922 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.648 -5.380 -3.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.506 -7.187 -5.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.335 -5.749 -5.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.150 -6.332 -6.603 1.00 0.00 H new ATOM 412 N CYS A 26 -2.905 0.121 -2.347 1.00 0.00 N ATOM 413 CA CYS A 26 -3.281 1.196 -1.389 1.00 0.00 C ATOM 414 C CYS A 26 -4.626 0.905 -0.728 1.00 0.00 C ATOM 415 O CYS A 26 -5.325 -0.021 -1.092 1.00 0.00 O ATOM 416 CB CYS A 26 -3.332 2.516 -2.149 1.00 0.00 C ATOM 417 SG CYS A 26 -1.747 3.230 -2.648 1.00 0.00 S ATOM 0 H CYS A 26 -2.987 0.362 -3.335 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.538 1.249 -0.593 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.936 2.369 -3.045 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.853 3.245 -1.529 1.00 0.00 H new ATOM 422 N VAL A 27 -4.927 1.727 0.240 1.00 0.00 N ATOM 423 CA VAL A 27 -6.201 1.604 1.009 1.00 0.00 C ATOM 424 C VAL A 27 -6.951 2.953 0.997 1.00 0.00 C ATOM 425 O VAL A 27 -6.278 3.964 0.872 1.00 0.00 O ATOM 426 CB VAL A 27 -5.835 1.169 2.453 1.00 0.00 C ATOM 427 CG1 VAL A 27 -7.113 0.781 3.228 1.00 0.00 C ATOM 428 CG2 VAL A 27 -4.910 -0.073 2.404 1.00 0.00 C ATOM 429 OXT VAL A 27 -8.164 2.900 1.112 1.00 0.00 O ATOM 0 H VAL A 27 -4.329 2.498 0.538 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.863 0.862 0.562 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.333 2.000 2.948 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.846 0.477 4.240 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.786 1.637 3.272 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.610 -0.046 2.720 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.654 -0.377 3.419 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.425 -0.891 1.900 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.999 0.173 1.859 1.00 0.00 H new