USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 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 Set 1.1: A 10 GLN :FLIP amide:sc= -2.28! C(o=-2.4!,f=-2.3!) USER MOD Set 1.2: A 24 ASN :FLIP amide:sc= -0.0152 X(o=-2.7,f=-2.3) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.972 K(o=-0.97,f=-4!) USER MOD Single : A 6 GLN :FLIP amide:sc= -0.198 F(o=-3.4,f=-0.2) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.147 X(o=-0.15,f=0) USER MOD Single : A 17 SER OG : rot -162:sc= 1.26 USER MOD Single : A 19 LYS NZ :NH3+ -164:sc=-0.00105 (180deg=-0.244) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.925 F(o=-6.1!,f=-0.93) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.061 12.041 -4.762 1.00 0.00 N ATOM 2 CA CYS A 1 -0.733 11.174 -3.756 1.00 0.00 C ATOM 3 C CYS A 1 -1.523 10.122 -4.559 1.00 0.00 C ATOM 4 O CYS A 1 -2.443 10.453 -5.283 1.00 0.00 O ATOM 5 CB CYS A 1 -1.658 12.068 -2.875 1.00 0.00 C ATOM 6 SG CYS A 1 -3.442 12.124 -3.179 1.00 0.00 S ATOM 0 H1 CYS A 1 0.491 12.775 -4.274 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.574 11.463 -5.349 1.00 0.00 H new ATOM 0 H3 CYS A 1 -0.778 12.491 -5.366 1.00 0.00 H new ATOM 0 HA CYS A 1 -0.037 10.671 -3.084 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.518 11.755 -1.840 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.286 13.090 -2.952 1.00 0.00 H new ATOM 13 N ARG A 2 -1.133 8.879 -4.408 1.00 0.00 N ATOM 14 CA ARG A 2 -1.811 7.756 -5.137 1.00 0.00 C ATOM 15 C ARG A 2 -3.151 7.368 -4.506 1.00 0.00 C ATOM 16 O ARG A 2 -3.333 7.479 -3.312 1.00 0.00 O ATOM 17 CB ARG A 2 -0.865 6.540 -5.145 1.00 0.00 C ATOM 18 CG ARG A 2 0.272 6.788 -6.163 1.00 0.00 C ATOM 19 CD ARG A 2 0.940 5.452 -6.544 1.00 0.00 C ATOM 20 NE ARG A 2 0.736 5.213 -8.003 1.00 0.00 N ATOM 21 CZ ARG A 2 1.496 4.357 -8.632 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.551 3.122 -8.213 1.00 0.00 N ATOM 23 NH2 ARG A 2 2.178 4.771 -9.663 1.00 0.00 N ATOM 0 H ARG A 2 -0.364 8.590 -3.803 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.028 8.091 -6.152 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.450 6.380 -4.150 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.416 5.637 -5.409 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.126 7.272 -7.055 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.012 7.465 -5.736 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.004 5.482 -6.311 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.510 4.636 -5.964 1.00 0.00 H new ATOM 0 HE ARG A 2 0.006 5.716 -8.507 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.004 2.834 -7.402 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.141 2.445 -8.697 1.00 0.00 H new ATOM 0 HH21 ARG A 2 2.111 5.744 -9.962 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.779 4.122 -10.171 1.00 0.00 H new ATOM 37 N ILE A 3 -4.056 6.918 -5.338 1.00 0.00 N ATOM 38 CA ILE A 3 -5.411 6.502 -4.867 1.00 0.00 C ATOM 39 C ILE A 3 -5.360 5.160 -4.104 1.00 0.00 C ATOM 40 O ILE A 3 -4.394 4.433 -4.230 1.00 0.00 O ATOM 41 CB ILE A 3 -6.334 6.372 -6.101 1.00 0.00 C ATOM 42 CG1 ILE A 3 -5.612 5.577 -7.242 1.00 0.00 C ATOM 43 CG2 ILE A 3 -6.703 7.783 -6.606 1.00 0.00 C ATOM 44 CD1 ILE A 3 -6.500 4.447 -7.788 1.00 0.00 C ATOM 0 H ILE A 3 -3.909 6.820 -6.343 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.794 7.254 -4.177 1.00 0.00 H new ATOM 0 HB ILE A 3 -7.237 5.831 -5.817 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -5.349 6.258 -8.051 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.680 5.158 -6.862 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.354 7.699 -7.476 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -7.221 8.328 -5.817 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -5.795 8.320 -6.882 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.969 3.916 -8.578 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -6.742 3.753 -6.983 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -7.420 4.870 -8.191 1.00 0.00 H new ATOM 71 N ASN A 5 -6.275 1.221 -3.514 1.00 0.00 N ATOM 72 CA ASN A 5 -6.104 0.007 -4.383 1.00 0.00 C ATOM 73 C ASN A 5 -4.909 0.076 -5.356 1.00 0.00 C ATOM 74 O ASN A 5 -4.597 -0.908 -6.000 1.00 0.00 O ATOM 75 CB ASN A 5 -7.453 -0.241 -5.182 1.00 0.00 C ATOM 76 CG ASN A 5 -7.480 0.230 -6.657 1.00 0.00 C ATOM 77 OD1 ASN A 5 -6.734 1.076 -7.108 1.00 0.00 O ATOM 78 ND2 ASN A 5 -8.357 -0.318 -7.455 1.00 0.00 N ATOM 0 HA ASN A 5 -5.878 -0.826 -3.718 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.670 -1.309 -5.161 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -8.262 0.259 -4.649 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -8.404 -0.033 -8.433 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -8.994 -1.031 -7.100 1.00 0.00 H new ATOM 85 N GLN A 6 -4.275 1.219 -5.443 1.00 0.00 N ATOM 86 CA GLN A 6 -3.104 1.376 -6.362 1.00 0.00 C ATOM 87 C GLN A 6 -1.918 0.545 -5.856 1.00 0.00 C ATOM 88 O GLN A 6 -1.512 0.693 -4.719 1.00 0.00 O ATOM 89 CB GLN A 6 -2.731 2.869 -6.421 1.00 0.00 C ATOM 90 CG GLN A 6 -1.956 3.179 -7.719 1.00 0.00 C ATOM 91 CD GLN A 6 -2.576 4.406 -8.400 1.00 0.00 C ATOM 92 OE1 GLN A 6 -2.185 5.597 -8.039 1.00 0.00 O flip ATOM 93 NE2 GLN A 6 -3.423 4.292 -9.264 1.00 0.00 N flip ATOM 0 H GLN A 6 -4.520 2.056 -4.914 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.361 1.020 -7.360 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.634 3.478 -6.375 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.124 3.133 -5.555 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.906 3.366 -7.493 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.990 2.321 -8.390 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.735 3.365 -9.553 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.822 5.123 -9.700 1.00 0.00 H new ATOM 102 N LYS A 7 -1.404 -0.299 -6.719 1.00 0.00 N ATOM 103 CA LYS A 7 -0.242 -1.179 -6.367 1.00 0.00 C ATOM 104 C LYS A 7 0.886 -0.389 -5.681 1.00 0.00 C ATOM 105 O LYS A 7 1.631 0.332 -6.317 1.00 0.00 O ATOM 106 CB LYS A 7 0.283 -1.853 -7.672 1.00 0.00 C ATOM 107 CG LYS A 7 -0.053 -3.365 -7.664 1.00 0.00 C ATOM 108 CD LYS A 7 0.818 -4.103 -6.611 1.00 0.00 C ATOM 109 CE LYS A 7 2.011 -4.800 -7.282 1.00 0.00 C ATOM 110 NZ LYS A 7 2.930 -5.328 -6.233 1.00 0.00 N ATOM 0 H LYS A 7 -1.748 -0.418 -7.672 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.576 -1.936 -5.658 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.168 -1.377 -8.543 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.361 -1.713 -7.755 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.110 -3.509 -7.438 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.122 -3.789 -8.653 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.178 -3.392 -5.867 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.212 -4.838 -6.082 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.661 -5.614 -7.917 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.541 -4.098 -7.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.739 -5.800 -6.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.273 -4.542 -5.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.420 -6.010 -5.636 1.00 0.00 H new ATOM 124 N CYS A 8 0.950 -0.564 -4.386 1.00 0.00 N ATOM 125 CA CYS A 8 1.977 0.117 -3.543 1.00 0.00 C ATOM 126 C CYS A 8 2.479 -0.853 -2.473 1.00 0.00 C ATOM 127 O CYS A 8 1.701 -1.544 -1.847 1.00 0.00 O ATOM 128 CB CYS A 8 1.333 1.334 -2.897 1.00 0.00 C ATOM 129 SG CYS A 8 0.002 1.070 -1.702 1.00 0.00 S ATOM 0 H CYS A 8 0.315 -1.168 -3.864 1.00 0.00 H new ATOM 0 HA CYS A 8 2.826 0.432 -4.150 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.120 1.900 -2.398 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.942 1.966 -3.695 1.00 0.00 H new ATOM 134 N PHE A 9 3.773 -0.866 -2.295 1.00 0.00 N ATOM 135 CA PHE A 9 4.393 -1.769 -1.280 1.00 0.00 C ATOM 136 C PHE A 9 4.472 -1.073 0.082 1.00 0.00 C ATOM 137 O PHE A 9 4.309 0.128 0.185 1.00 0.00 O ATOM 138 CB PHE A 9 5.807 -2.156 -1.765 1.00 0.00 C ATOM 139 CG PHE A 9 6.299 -3.399 -1.004 1.00 0.00 C ATOM 140 CD1 PHE A 9 5.712 -4.631 -1.225 1.00 0.00 C ATOM 141 CD2 PHE A 9 7.331 -3.302 -0.088 1.00 0.00 C ATOM 142 CE1 PHE A 9 6.148 -5.746 -0.542 1.00 0.00 C ATOM 143 CE2 PHE A 9 7.766 -4.417 0.596 1.00 0.00 C ATOM 144 CZ PHE A 9 7.174 -5.640 0.370 1.00 0.00 C ATOM 0 H PHE A 9 4.433 -0.286 -2.813 1.00 0.00 H new ATOM 0 HA PHE A 9 3.782 -2.664 -1.164 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.791 -2.357 -2.836 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.495 -1.326 -1.607 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.906 -4.720 -1.938 1.00 0.00 H new ATOM 0 HD2 PHE A 9 7.799 -2.346 0.093 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.684 -6.704 -0.723 1.00 0.00 H new ATOM 0 HE2 PHE A 9 8.572 -4.332 1.310 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.514 -6.513 0.907 1.00 0.00 H new ATOM 154 N GLN A 10 4.721 -1.877 1.084 1.00 0.00 N ATOM 155 CA GLN A 10 4.838 -1.397 2.488 1.00 0.00 C ATOM 156 C GLN A 10 5.846 -0.240 2.559 1.00 0.00 C ATOM 157 O GLN A 10 5.618 0.754 3.220 1.00 0.00 O ATOM 158 CB GLN A 10 5.295 -2.585 3.366 1.00 0.00 C ATOM 159 CG GLN A 10 4.125 -3.583 3.571 1.00 0.00 C ATOM 160 CD GLN A 10 3.913 -4.437 2.308 1.00 0.00 C ATOM 161 OE1 GLN A 10 3.061 -4.034 1.404 1.00 0.00 O flip ATOM 162 NE2 GLN A 10 4.519 -5.476 2.134 1.00 0.00 N flip ATOM 0 H GLN A 10 4.852 -2.883 0.978 1.00 0.00 H new ATOM 0 HA GLN A 10 3.879 -1.026 2.850 1.00 0.00 H new ATOM 0 HB2 GLN A 10 6.137 -3.092 2.894 1.00 0.00 H new ATOM 0 HB3 GLN A 10 5.644 -2.219 4.332 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.337 -4.230 4.422 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.211 -3.037 3.805 1.00 0.00 H new ATOM 0 HE21 GLN A 10 5.187 -5.800 2.834 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.360 -6.024 1.288 1.00 0.00 H new ATOM 171 N HIS A 11 6.933 -0.430 1.857 1.00 0.00 N ATOM 172 CA HIS A 11 8.023 0.591 1.804 1.00 0.00 C ATOM 173 C HIS A 11 7.653 1.643 0.749 1.00 0.00 C ATOM 174 O HIS A 11 7.949 2.811 0.910 1.00 0.00 O ATOM 175 CB HIS A 11 9.339 -0.099 1.422 1.00 0.00 C ATOM 176 CG HIS A 11 9.799 -0.986 2.584 1.00 0.00 C ATOM 177 ND1 HIS A 11 10.857 -0.784 3.297 1.00 0.00 N ATOM 178 CD2 HIS A 11 9.239 -2.133 3.121 1.00 0.00 C ATOM 179 CE1 HIS A 11 10.961 -1.709 4.197 1.00 0.00 C ATOM 180 NE2 HIS A 11 9.977 -2.571 4.123 1.00 0.00 N ATOM 0 H HIS A 11 7.115 -1.269 1.306 1.00 0.00 H new ATOM 0 HA HIS A 11 8.144 1.073 2.774 1.00 0.00 H new ATOM 0 HB2 HIS A 11 9.201 -0.700 0.523 1.00 0.00 H new ATOM 0 HB3 HIS A 11 10.101 0.646 1.194 1.00 0.00 H new ATOM 0 HD2 HIS A 11 8.331 -2.601 2.771 1.00 0.00 H new ATOM 0 HE1 HIS A 11 11.761 -1.763 4.920 1.00 0.00 H new ATOM 0 HE2 HIS A 11 9.818 -3.392 4.706 1.00 0.00 H new ATOM 188 N LEU A 12 7.014 1.182 -0.299 1.00 0.00 N ATOM 189 CA LEU A 12 6.585 2.089 -1.409 1.00 0.00 C ATOM 190 C LEU A 12 5.163 2.598 -1.115 1.00 0.00 C ATOM 191 O LEU A 12 4.293 2.570 -1.962 1.00 0.00 O ATOM 192 CB LEU A 12 6.620 1.296 -2.744 1.00 0.00 C ATOM 193 CG LEU A 12 8.033 0.708 -3.011 1.00 0.00 C ATOM 194 CD1 LEU A 12 7.958 -0.252 -4.219 1.00 0.00 C ATOM 195 CD2 LEU A 12 9.028 1.847 -3.329 1.00 0.00 C ATOM 0 H LEU A 12 6.768 0.201 -0.434 1.00 0.00 H new ATOM 0 HA LEU A 12 7.255 2.945 -1.489 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.888 0.489 -2.710 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.334 1.951 -3.567 1.00 0.00 H new ATOM 0 HG LEU A 12 8.374 0.172 -2.125 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.946 -0.670 -4.414 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.260 -1.059 -3.999 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.616 0.295 -5.098 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.016 1.426 -3.515 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.692 2.387 -4.214 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.079 2.532 -2.483 1.00 0.00 H new ATOM 207 N ASP A 13 4.984 3.050 0.102 1.00 0.00 N ATOM 208 CA ASP A 13 3.664 3.584 0.562 1.00 0.00 C ATOM 209 C ASP A 13 3.496 5.025 0.044 1.00 0.00 C ATOM 210 O ASP A 13 3.649 5.996 0.759 1.00 0.00 O ATOM 211 CB ASP A 13 3.659 3.504 2.104 1.00 0.00 C ATOM 212 CG ASP A 13 2.329 4.029 2.672 1.00 0.00 C ATOM 213 OD1 ASP A 13 1.338 3.336 2.493 1.00 0.00 O ATOM 214 OD2 ASP A 13 2.387 5.101 3.253 1.00 0.00 O ATOM 0 H ASP A 13 5.716 3.071 0.813 1.00 0.00 H new ATOM 0 HA ASP A 13 2.823 3.009 0.174 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.813 2.472 2.420 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.487 4.087 2.506 1.00 0.00 H new ATOM 219 N ASP A 14 3.177 5.081 -1.221 1.00 0.00 N ATOM 220 CA ASP A 14 2.962 6.361 -1.965 1.00 0.00 C ATOM 221 C ASP A 14 1.495 6.831 -1.952 1.00 0.00 C ATOM 222 O ASP A 14 1.170 7.845 -2.543 1.00 0.00 O ATOM 223 CB ASP A 14 3.435 6.135 -3.416 1.00 0.00 C ATOM 224 CG ASP A 14 2.996 4.737 -3.923 1.00 0.00 C ATOM 225 OD1 ASP A 14 1.818 4.439 -3.786 1.00 0.00 O ATOM 226 OD2 ASP A 14 3.865 4.039 -4.418 1.00 0.00 O ATOM 0 H ASP A 14 3.050 4.250 -1.798 1.00 0.00 H new ATOM 0 HA ASP A 14 3.530 7.150 -1.473 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.022 6.909 -4.063 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.520 6.222 -3.468 1.00 0.00 H new ATOM 231 N CYS A 15 0.654 6.086 -1.281 1.00 0.00 N ATOM 232 CA CYS A 15 -0.794 6.438 -1.203 1.00 0.00 C ATOM 233 C CYS A 15 -1.090 7.780 -0.530 1.00 0.00 C ATOM 234 O CYS A 15 -0.298 8.309 0.224 1.00 0.00 O ATOM 235 CB CYS A 15 -1.500 5.318 -0.458 1.00 0.00 C ATOM 236 SG CYS A 15 -0.964 3.644 -0.879 1.00 0.00 S ATOM 0 H CYS A 15 0.914 5.238 -0.778 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.157 6.550 -2.225 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.355 5.469 0.612 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.570 5.397 -0.649 1.00 0.00 H new ATOM 241 N CYS A 16 -2.261 8.267 -0.852 1.00 0.00 N ATOM 242 CA CYS A 16 -2.766 9.564 -0.318 1.00 0.00 C ATOM 243 C CYS A 16 -3.153 9.329 1.149 1.00 0.00 C ATOM 244 O CYS A 16 -3.074 10.213 1.980 1.00 0.00 O ATOM 245 CB CYS A 16 -3.983 9.987 -1.157 1.00 0.00 C ATOM 246 SG CYS A 16 -4.244 11.764 -1.358 1.00 0.00 S ATOM 0 H CYS A 16 -2.909 7.800 -1.486 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.019 10.356 -0.373 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.886 9.542 -2.147 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.877 9.560 -0.702 1.00 0.00 H new ATOM 251 N SER A 17 -3.564 8.111 1.391 1.00 0.00 N ATOM 252 CA SER A 17 -3.985 7.642 2.737 1.00 0.00 C ATOM 253 C SER A 17 -2.743 7.157 3.507 1.00 0.00 C ATOM 254 O SER A 17 -2.798 6.942 4.702 1.00 0.00 O ATOM 255 CB SER A 17 -4.971 6.500 2.541 1.00 0.00 C ATOM 256 OG SER A 17 -4.212 5.506 1.861 1.00 0.00 O ATOM 0 H SER A 17 -3.626 7.392 0.671 1.00 0.00 H new ATOM 0 HA SER A 17 -4.457 8.442 3.307 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.350 6.131 3.494 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.835 6.814 1.955 1.00 0.00 H new ATOM 0 HG SER A 17 -4.819 4.857 1.447 1.00 0.00 H new ATOM 262 N ARG A 18 -1.667 7.000 2.769 1.00 0.00 N ATOM 263 CA ARG A 18 -0.359 6.534 3.323 1.00 0.00 C ATOM 264 C ARG A 18 -0.551 5.155 3.975 1.00 0.00 C ATOM 265 O ARG A 18 0.057 4.831 4.978 1.00 0.00 O ATOM 266 CB ARG A 18 0.169 7.580 4.368 1.00 0.00 C ATOM 267 CG ARG A 18 0.924 8.715 3.637 1.00 0.00 C ATOM 268 CD ARG A 18 -0.074 9.769 3.129 1.00 0.00 C ATOM 269 NE ARG A 18 0.660 10.713 2.236 1.00 0.00 N ATOM 270 CZ ARG A 18 0.037 11.305 1.251 1.00 0.00 C ATOM 271 NH1 ARG A 18 -1.023 12.020 1.502 1.00 0.00 N ATOM 272 NH2 ARG A 18 0.500 11.162 0.040 1.00 0.00 N ATOM 0 H ARG A 18 -1.646 7.184 1.766 1.00 0.00 H new ATOM 0 HA ARG A 18 0.378 6.444 2.525 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.665 7.992 4.936 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.831 7.091 5.083 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.643 9.179 4.313 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.491 8.306 2.801 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.890 9.290 2.588 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.519 10.306 3.967 1.00 0.00 H new ATOM 0 HE ARG A 18 1.651 10.897 2.395 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.360 12.114 2.460 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.516 12.486 0.740 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.333 10.597 -0.124 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.029 11.615 -0.743 1.00 0.00 H new ATOM 286 N LYS A 19 -1.409 4.381 3.357 1.00 0.00 N ATOM 287 CA LYS A 19 -1.723 3.014 3.843 1.00 0.00 C ATOM 288 C LYS A 19 -1.789 2.036 2.663 1.00 0.00 C ATOM 289 O LYS A 19 -2.543 2.247 1.731 1.00 0.00 O ATOM 290 CB LYS A 19 -3.065 3.073 4.566 1.00 0.00 C ATOM 291 CG LYS A 19 -2.854 3.375 6.062 1.00 0.00 C ATOM 292 CD LYS A 19 -4.229 3.496 6.751 1.00 0.00 C ATOM 293 CE LYS A 19 -4.029 3.727 8.257 1.00 0.00 C ATOM 294 NZ LYS A 19 -3.502 2.488 8.897 1.00 0.00 N ATOM 0 H LYS A 19 -1.915 4.653 2.514 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.947 2.662 4.523 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.694 3.843 4.118 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.590 2.125 4.450 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.269 2.582 6.527 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.290 4.300 6.183 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.794 4.322 6.317 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.812 2.590 6.585 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.336 4.552 8.418 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.975 4.011 8.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.623 2.551 9.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.023 1.663 8.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.492 2.384 8.673 1.00 0.00 H new ATOM 308 N CYS A 20 -0.990 1.002 2.749 1.00 0.00 N ATOM 309 CA CYS A 20 -0.927 -0.048 1.701 1.00 0.00 C ATOM 310 C CYS A 20 -1.244 -1.375 2.406 1.00 0.00 C ATOM 311 O CYS A 20 -0.495 -1.820 3.256 1.00 0.00 O ATOM 312 CB CYS A 20 0.479 -0.019 1.118 1.00 0.00 C ATOM 313 SG CYS A 20 0.839 1.433 0.099 1.00 0.00 S ATOM 0 H CYS A 20 -0.358 0.843 3.534 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.633 0.096 0.883 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.199 -0.061 1.936 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.628 -0.916 0.516 1.00 0.00 H new ATOM 318 N ASN A 21 -2.350 -1.967 2.029 1.00 0.00 N ATOM 319 CA ASN A 21 -2.786 -3.262 2.639 1.00 0.00 C ATOM 320 C ASN A 21 -1.884 -4.450 2.273 1.00 0.00 C ATOM 321 O ASN A 21 -0.955 -4.329 1.497 1.00 0.00 O ATOM 322 CB ASN A 21 -4.250 -3.560 2.191 1.00 0.00 C ATOM 323 CG ASN A 21 -4.432 -3.342 0.680 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.511 -3.772 -0.135 1.00 0.00 O flip ATOM 325 ND2 ASN A 21 -5.409 -2.781 0.227 1.00 0.00 N flip ATOM 0 H ASN A 21 -2.979 -1.602 1.314 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.716 -3.147 3.721 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.507 -4.588 2.445 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.938 -2.915 2.738 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.137 -2.440 0.854 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.501 -2.651 -0.781 1.00 0.00 H new ATOM 332 N ARG A 22 -2.220 -5.564 2.872 1.00 0.00 N ATOM 333 CA ARG A 22 -1.498 -6.851 2.678 1.00 0.00 C ATOM 334 C ARG A 22 -1.425 -7.300 1.207 1.00 0.00 C ATOM 335 O ARG A 22 -0.609 -8.132 0.861 1.00 0.00 O ATOM 336 CB ARG A 22 -2.214 -7.916 3.527 1.00 0.00 C ATOM 337 CG ARG A 22 -3.684 -8.088 3.050 1.00 0.00 C ATOM 338 CD ARG A 22 -4.604 -8.386 4.250 1.00 0.00 C ATOM 339 NE ARG A 22 -4.285 -9.751 4.764 1.00 0.00 N ATOM 340 CZ ARG A 22 -4.994 -10.778 4.382 1.00 0.00 C ATOM 341 NH1 ARG A 22 -4.870 -11.218 3.159 1.00 0.00 N ATOM 342 NH2 ARG A 22 -5.808 -11.332 5.237 1.00 0.00 N ATOM 0 H ARG A 22 -3.006 -5.631 3.519 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.463 -6.715 2.991 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.686 -8.867 3.451 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.197 -7.625 4.577 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.017 -7.182 2.543 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.746 -8.900 2.325 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.457 -7.642 5.033 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.650 -8.330 3.949 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.511 -9.881 5.415 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.225 -10.760 2.515 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.418 -12.020 2.847 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.882 -10.962 6.185 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.371 -12.136 4.958 1.00 0.00 H new ATOM 356 N PHE A 23 -2.280 -6.733 0.391 1.00 0.00 N ATOM 357 CA PHE A 23 -2.318 -7.080 -1.057 1.00 0.00 C ATOM 358 C PHE A 23 -1.368 -6.171 -1.850 1.00 0.00 C ATOM 359 O PHE A 23 -1.454 -6.085 -3.060 1.00 0.00 O ATOM 360 CB PHE A 23 -3.768 -6.917 -1.516 1.00 0.00 C ATOM 361 CG PHE A 23 -4.677 -7.809 -0.652 1.00 0.00 C ATOM 362 CD1 PHE A 23 -4.651 -9.185 -0.793 1.00 0.00 C ATOM 363 CD2 PHE A 23 -5.531 -7.247 0.281 1.00 0.00 C ATOM 364 CE1 PHE A 23 -5.462 -9.985 -0.016 1.00 0.00 C ATOM 365 CE2 PHE A 23 -6.343 -8.047 1.059 1.00 0.00 C ATOM 366 CZ PHE A 23 -6.309 -9.417 0.911 1.00 0.00 C ATOM 0 H PHE A 23 -2.964 -6.032 0.677 1.00 0.00 H new ATOM 0 HA PHE A 23 -1.984 -8.103 -1.228 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.074 -5.874 -1.430 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.862 -7.191 -2.567 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.990 -9.636 -1.518 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.562 -6.174 0.401 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -5.433 -11.058 -0.134 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.006 -7.599 1.785 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.944 -10.043 1.520 1.00 0.00 H new ATOM 376 N ASN A 24 -0.488 -5.525 -1.121 1.00 0.00 N ATOM 377 CA ASN A 24 0.523 -4.593 -1.709 1.00 0.00 C ATOM 378 C ASN A 24 -0.144 -3.572 -2.632 1.00 0.00 C ATOM 379 O ASN A 24 0.375 -3.211 -3.669 1.00 0.00 O ATOM 380 CB ASN A 24 1.576 -5.428 -2.482 1.00 0.00 C ATOM 381 CG ASN A 24 2.110 -6.533 -1.560 1.00 0.00 C ATOM 382 OD1 ASN A 24 3.079 -6.255 -0.732 1.00 0.00 O flip ATOM 383 ND2 ASN A 24 1.650 -7.657 -1.583 1.00 0.00 N flip ATOM 0 H ASN A 24 -0.429 -5.611 -0.106 1.00 0.00 H new ATOM 0 HA ASN A 24 1.011 -4.036 -0.910 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.129 -5.866 -3.374 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.393 -4.788 -2.816 1.00 0.00 H new ATOM 0 HD21 ASN A 24 0.892 -7.885 -2.227 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.022 -8.373 -0.959 1.00 0.00 H new ATOM 390 N LYS A 25 -1.296 -3.150 -2.188 1.00 0.00 N ATOM 391 CA LYS A 25 -2.118 -2.150 -2.923 1.00 0.00 C ATOM 392 C LYS A 25 -2.507 -1.077 -1.909 1.00 0.00 C ATOM 393 O LYS A 25 -2.448 -1.321 -0.720 1.00 0.00 O ATOM 394 CB LYS A 25 -3.352 -2.861 -3.485 1.00 0.00 C ATOM 395 CG LYS A 25 -3.048 -3.380 -4.904 1.00 0.00 C ATOM 396 CD LYS A 25 -4.327 -4.009 -5.496 1.00 0.00 C ATOM 397 CE LYS A 25 -4.256 -3.989 -7.032 1.00 0.00 C ATOM 398 NZ LYS A 25 -5.515 -4.550 -7.596 1.00 0.00 N ATOM 0 H LYS A 25 -1.714 -3.470 -1.315 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.583 -1.694 -3.756 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.633 -3.690 -2.836 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.199 -2.175 -3.511 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.703 -2.563 -5.537 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.247 -4.118 -4.871 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.437 -5.034 -5.141 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.204 -3.459 -5.156 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.109 -2.969 -7.386 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.401 -4.571 -7.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.466 -4.536 -8.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.636 -5.529 -7.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.323 -3.977 -7.280 1.00 0.00 H new ATOM 412 N CYS A 26 -2.895 0.079 -2.384 1.00 0.00 N ATOM 413 CA CYS A 26 -3.281 1.162 -1.439 1.00 0.00 C ATOM 414 C CYS A 26 -4.608 0.859 -0.748 1.00 0.00 C ATOM 415 O CYS A 26 -5.294 -0.089 -1.076 1.00 0.00 O ATOM 416 CB CYS A 26 -3.373 2.471 -2.217 1.00 0.00 C ATOM 417 SG CYS A 26 -1.808 3.253 -2.673 1.00 0.00 S ATOM 0 H CYS A 26 -2.960 0.315 -3.374 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.525 1.239 -0.658 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.940 2.286 -3.129 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.948 3.181 -1.623 1.00 0.00 H new ATOM 422 N VAL A 27 -4.904 1.700 0.204 1.00 0.00 N ATOM 423 CA VAL A 27 -6.157 1.579 1.007 1.00 0.00 C ATOM 424 C VAL A 27 -6.886 2.937 1.034 1.00 0.00 C ATOM 425 O VAL A 27 -6.193 3.932 0.923 1.00 0.00 O ATOM 426 CB VAL A 27 -5.762 1.133 2.432 1.00 0.00 C ATOM 427 CG1 VAL A 27 -7.024 0.753 3.235 1.00 0.00 C ATOM 428 CG2 VAL A 27 -4.834 -0.105 2.368 1.00 0.00 C ATOM 429 OXT VAL A 27 -8.098 2.902 1.165 1.00 0.00 O ATOM 0 H VAL A 27 -4.313 2.489 0.467 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.834 0.846 0.569 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.244 1.960 2.917 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.736 0.440 4.239 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.687 1.616 3.300 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.541 -0.065 2.734 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.563 -0.409 3.379 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.353 -0.924 1.870 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.932 0.145 1.810 1.00 0.00 H new