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 Set 1.1: A 21 ASN : amide:sc= -0.575 K(o=-2.6,f=-13!) USER MOD Set 1.2: A 25 LYS NZ :NH3+ -146:sc= -2.04 (180deg=-3.56!) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.866 K(o=-0.87,f=-3.3!) USER MOD Single : A 6 GLN :FLIP amide:sc= -1.15 F(o=-2,f=-1.2) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN :FLIP amide:sc= 0.913 F(o=-0.38,f=0.91) USER MOD Single : A 11 HIS : no HD1:sc=-0.000483 X(o=-0.00048,f=-0.021) USER MOD Single : A 17 SER OG : rot -130:sc= 1.17 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.032 12.273 -4.384 1.00 0.00 N ATOM 2 CA CYS A 1 -0.738 11.355 -3.450 1.00 0.00 C ATOM 3 C CYS A 1 -1.509 10.369 -4.350 1.00 0.00 C ATOM 4 O CYS A 1 -2.402 10.754 -5.080 1.00 0.00 O ATOM 5 CB CYS A 1 -1.682 12.203 -2.544 1.00 0.00 C ATOM 6 SG CYS A 1 -3.459 12.285 -2.879 1.00 0.00 S ATOM 0 H1 CYS A 1 0.513 12.971 -3.839 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.613 11.725 -4.988 1.00 0.00 H new ATOM 0 H3 CYS A 1 -0.728 12.766 -4.979 1.00 0.00 H new ATOM 0 HA CYS A 1 -0.072 10.805 -2.785 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.565 11.834 -1.525 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.306 13.226 -2.558 1.00 0.00 H new ATOM 13 N ARG A 2 -1.133 9.116 -4.265 1.00 0.00 N ATOM 14 CA ARG A 2 -1.781 8.041 -5.084 1.00 0.00 C ATOM 15 C ARG A 2 -3.180 7.654 -4.600 1.00 0.00 C ATOM 16 O ARG A 2 -3.558 7.924 -3.479 1.00 0.00 O ATOM 17 CB ARG A 2 -0.863 6.796 -5.068 1.00 0.00 C ATOM 18 CG ARG A 2 0.039 6.759 -6.332 1.00 0.00 C ATOM 19 CD ARG A 2 -0.287 5.507 -7.179 1.00 0.00 C ATOM 20 NE ARG A 2 -0.596 5.932 -8.579 1.00 0.00 N ATOM 21 CZ ARG A 2 -1.826 6.208 -8.929 1.00 0.00 C ATOM 22 NH1 ARG A 2 -2.349 7.344 -8.555 1.00 0.00 N ATOM 23 NH2 ARG A 2 -2.492 5.342 -9.642 1.00 0.00 N ATOM 0 H ARG A 2 -0.389 8.786 -3.650 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.910 8.434 -6.092 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.242 6.808 -4.173 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.470 5.892 -5.022 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.116 7.660 -6.926 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.089 6.747 -6.039 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.558 4.818 -7.173 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.136 4.974 -6.751 1.00 0.00 H new ATOM 0 HE ARG A 2 0.156 6.007 -9.264 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.800 8.000 -7.999 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.307 7.576 -8.819 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.053 4.464 -9.919 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.452 5.543 -9.923 1.00 0.00 H new ATOM 37 N ILE A 3 -3.904 7.019 -5.485 1.00 0.00 N ATOM 38 CA ILE A 3 -5.292 6.567 -5.182 1.00 0.00 C ATOM 39 C ILE A 3 -5.291 5.278 -4.326 1.00 0.00 C ATOM 40 O ILE A 3 -4.317 4.550 -4.338 1.00 0.00 O ATOM 41 CB ILE A 3 -6.026 6.313 -6.517 1.00 0.00 C ATOM 42 CG1 ILE A 3 -5.117 5.513 -7.509 1.00 0.00 C ATOM 43 CG2 ILE A 3 -6.422 7.669 -7.144 1.00 0.00 C ATOM 44 CD1 ILE A 3 -5.937 4.420 -8.202 1.00 0.00 C ATOM 0 H ILE A 3 -3.582 6.791 -6.426 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.801 7.341 -4.608 1.00 0.00 H new ATOM 0 HB ILE A 3 -6.919 5.720 -6.321 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.693 6.188 -8.252 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.281 5.066 -6.970 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -6.941 7.496 -8.087 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -7.080 8.207 -6.461 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -5.525 8.261 -7.326 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.298 3.867 -8.891 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -6.340 3.737 -7.454 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.758 4.877 -8.755 1.00 0.00 H new ATOM 71 N ASN A 5 -6.308 1.369 -3.397 1.00 0.00 N ATOM 72 CA ASN A 5 -6.156 0.062 -4.119 1.00 0.00 C ATOM 73 C ASN A 5 -5.005 -0.021 -5.140 1.00 0.00 C ATOM 74 O ASN A 5 -4.742 -1.094 -5.649 1.00 0.00 O ATOM 75 CB ASN A 5 -7.535 -0.278 -4.816 1.00 0.00 C ATOM 76 CG ASN A 5 -7.626 0.018 -6.332 1.00 0.00 C ATOM 77 OD1 ASN A 5 -6.936 0.844 -6.899 1.00 0.00 O ATOM 78 ND2 ASN A 5 -8.491 -0.660 -7.034 1.00 0.00 N ATOM 0 HA ASN A 5 -5.881 -0.671 -3.361 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.746 -1.336 -4.660 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -8.322 0.282 -4.310 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -8.578 -0.492 -8.036 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -9.081 -1.358 -6.581 1.00 0.00 H new ATOM 85 N GLN A 6 -4.346 1.076 -5.424 1.00 0.00 N ATOM 86 CA GLN A 6 -3.223 1.033 -6.409 1.00 0.00 C ATOM 87 C GLN A 6 -2.008 0.304 -5.815 1.00 0.00 C ATOM 88 O GLN A 6 -1.633 0.538 -4.684 1.00 0.00 O ATOM 89 CB GLN A 6 -2.848 2.476 -6.788 1.00 0.00 C ATOM 90 CG GLN A 6 -1.810 2.465 -7.933 1.00 0.00 C ATOM 91 CD GLN A 6 -2.396 1.788 -9.179 1.00 0.00 C ATOM 92 OE1 GLN A 6 -3.252 2.447 -9.912 1.00 0.00 O flip ATOM 93 NE2 GLN A 6 -2.080 0.658 -9.493 1.00 0.00 N flip ATOM 0 H GLN A 6 -4.536 1.993 -5.019 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.538 0.486 -7.298 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.738 3.023 -7.098 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.440 2.995 -5.921 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.512 3.486 -8.172 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.912 1.937 -7.613 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -1.412 0.139 -8.924 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.483 0.229 -10.326 1.00 0.00 H new ATOM 102 N LYS A 7 -1.435 -0.559 -6.619 1.00 0.00 N ATOM 103 CA LYS A 7 -0.244 -1.353 -6.188 1.00 0.00 C ATOM 104 C LYS A 7 0.901 -0.498 -5.607 1.00 0.00 C ATOM 105 O LYS A 7 1.590 0.204 -6.321 1.00 0.00 O ATOM 106 CB LYS A 7 0.256 -2.167 -7.414 1.00 0.00 C ATOM 107 CG LYS A 7 1.213 -3.305 -6.961 1.00 0.00 C ATOM 108 CD LYS A 7 0.429 -4.456 -6.267 1.00 0.00 C ATOM 109 CE LYS A 7 -0.082 -5.469 -7.300 1.00 0.00 C ATOM 110 NZ LYS A 7 -1.084 -6.366 -6.659 1.00 0.00 N ATOM 0 H LYS A 7 -1.749 -0.749 -7.571 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.555 -2.007 -5.373 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.595 -2.591 -7.948 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.772 -1.506 -8.110 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.751 -3.697 -7.824 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.960 -2.905 -6.275 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.074 -4.959 -5.547 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.412 -4.044 -5.709 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.532 -4.948 -8.145 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.749 -6.055 -7.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.432 -7.053 -7.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.640 -6.872 -5.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.881 -5.799 -6.305 1.00 0.00 H new ATOM 124 N CYS A 8 1.045 -0.600 -4.307 1.00 0.00 N ATOM 125 CA CYS A 8 2.101 0.146 -3.554 1.00 0.00 C ATOM 126 C CYS A 8 2.732 -0.777 -2.505 1.00 0.00 C ATOM 127 O CYS A 8 2.108 -1.714 -2.043 1.00 0.00 O ATOM 128 CB CYS A 8 1.464 1.347 -2.871 1.00 0.00 C ATOM 129 SG CYS A 8 0.090 1.057 -1.731 1.00 0.00 S ATOM 0 H CYS A 8 0.454 -1.189 -3.720 1.00 0.00 H new ATOM 0 HA CYS A 8 2.877 0.485 -4.240 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.246 1.871 -2.322 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.113 2.024 -3.649 1.00 0.00 H new ATOM 134 N PHE A 9 3.957 -0.480 -2.156 1.00 0.00 N ATOM 135 CA PHE A 9 4.683 -1.308 -1.144 1.00 0.00 C ATOM 136 C PHE A 9 4.453 -0.802 0.282 1.00 0.00 C ATOM 137 O PHE A 9 4.267 0.380 0.511 1.00 0.00 O ATOM 138 CB PHE A 9 6.190 -1.278 -1.455 1.00 0.00 C ATOM 139 CG PHE A 9 6.434 -1.665 -2.925 1.00 0.00 C ATOM 140 CD1 PHE A 9 6.630 -2.989 -3.277 1.00 0.00 C ATOM 141 CD2 PHE A 9 6.459 -0.696 -3.916 1.00 0.00 C ATOM 142 CE1 PHE A 9 6.849 -3.339 -4.594 1.00 0.00 C ATOM 143 CE2 PHE A 9 6.679 -1.044 -5.232 1.00 0.00 C ATOM 144 CZ PHE A 9 6.873 -2.366 -5.572 1.00 0.00 C ATOM 0 H PHE A 9 4.490 0.305 -2.530 1.00 0.00 H new ATOM 0 HA PHE A 9 4.296 -2.325 -1.204 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.589 -0.282 -1.262 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.719 -1.967 -0.797 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.611 -3.754 -2.515 1.00 0.00 H new ATOM 0 HD2 PHE A 9 6.305 0.341 -3.655 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.002 -4.375 -4.859 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.699 -0.281 -5.996 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.044 -2.640 -6.603 1.00 0.00 H new ATOM 154 N GLN A 10 4.479 -1.745 1.191 1.00 0.00 N ATOM 155 CA GLN A 10 4.281 -1.466 2.644 1.00 0.00 C ATOM 156 C GLN A 10 5.294 -0.439 3.176 1.00 0.00 C ATOM 157 O GLN A 10 5.102 0.127 4.235 1.00 0.00 O ATOM 158 CB GLN A 10 4.430 -2.781 3.453 1.00 0.00 C ATOM 159 CG GLN A 10 3.636 -3.952 2.823 1.00 0.00 C ATOM 160 CD GLN A 10 2.165 -3.562 2.632 1.00 0.00 C ATOM 161 OE1 GLN A 10 1.750 -3.230 1.441 1.00 0.00 O flip ATOM 162 NE2 GLN A 10 1.386 -3.555 3.563 1.00 0.00 N flip ATOM 0 H GLN A 10 4.635 -2.730 0.976 1.00 0.00 H new ATOM 0 HA GLN A 10 3.280 -1.052 2.763 1.00 0.00 H new ATOM 0 HB2 GLN A 10 5.484 -3.051 3.513 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.084 -2.618 4.474 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.075 -4.221 1.862 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.705 -4.832 3.463 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.705 -3.814 4.497 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.413 -3.290 3.412 1.00 0.00 H new ATOM 171 N HIS A 11 6.341 -0.243 2.412 1.00 0.00 N ATOM 172 CA HIS A 11 7.428 0.719 2.774 1.00 0.00 C ATOM 173 C HIS A 11 7.280 1.963 1.896 1.00 0.00 C ATOM 174 O HIS A 11 7.292 3.075 2.388 1.00 0.00 O ATOM 175 CB HIS A 11 8.810 0.048 2.532 1.00 0.00 C ATOM 176 CG HIS A 11 8.682 -1.472 2.691 1.00 0.00 C ATOM 177 ND1 HIS A 11 8.608 -2.314 1.714 1.00 0.00 N ATOM 178 CD2 HIS A 11 8.611 -2.261 3.826 1.00 0.00 C ATOM 179 CE1 HIS A 11 8.500 -3.515 2.180 1.00 0.00 C ATOM 180 NE2 HIS A 11 8.498 -3.530 3.490 1.00 0.00 N ATOM 0 H HIS A 11 6.491 -0.725 1.526 1.00 0.00 H new ATOM 0 HA HIS A 11 7.357 1.002 3.824 1.00 0.00 H new ATOM 0 HB2 HIS A 11 9.172 0.289 1.533 1.00 0.00 H new ATOM 0 HB3 HIS A 11 9.543 0.437 3.239 1.00 0.00 H new ATOM 0 HD2 HIS A 11 8.644 -1.890 4.840 1.00 0.00 H new ATOM 0 HE1 HIS A 11 8.421 -4.399 1.564 1.00 0.00 H new ATOM 0 HE2 HIS A 11 8.426 -4.338 4.108 1.00 0.00 H new ATOM 188 N LEU A 12 7.144 1.726 0.616 1.00 0.00 N ATOM 189 CA LEU A 12 6.987 2.843 -0.364 1.00 0.00 C ATOM 190 C LEU A 12 5.489 3.111 -0.558 1.00 0.00 C ATOM 191 O LEU A 12 4.932 2.943 -1.627 1.00 0.00 O ATOM 192 CB LEU A 12 7.655 2.437 -1.704 1.00 0.00 C ATOM 193 CG LEU A 12 9.168 2.154 -1.493 1.00 0.00 C ATOM 194 CD1 LEU A 12 9.724 1.447 -2.746 1.00 0.00 C ATOM 195 CD2 LEU A 12 9.934 3.482 -1.277 1.00 0.00 C ATOM 0 H LEU A 12 7.135 0.793 0.203 1.00 0.00 H new ATOM 0 HA LEU A 12 7.467 3.751 -0.000 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.166 1.550 -2.107 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.527 3.233 -2.437 1.00 0.00 H new ATOM 0 HG LEU A 12 9.297 1.522 -0.614 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.786 1.244 -2.608 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.192 0.508 -2.900 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.588 2.089 -3.616 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.993 3.271 -1.130 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.809 4.121 -2.151 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.540 3.990 -0.397 1.00 0.00 H new ATOM 207 N ASP A 13 4.889 3.529 0.527 1.00 0.00 N ATOM 208 CA ASP A 13 3.431 3.845 0.533 1.00 0.00 C ATOM 209 C ASP A 13 3.280 5.228 -0.109 1.00 0.00 C ATOM 210 O ASP A 13 3.460 6.252 0.525 1.00 0.00 O ATOM 211 CB ASP A 13 2.920 3.844 1.994 1.00 0.00 C ATOM 212 CG ASP A 13 3.430 2.582 2.715 1.00 0.00 C ATOM 213 OD1 ASP A 13 4.526 2.671 3.245 1.00 0.00 O ATOM 214 OD2 ASP A 13 2.704 1.601 2.698 1.00 0.00 O ATOM 0 H ASP A 13 5.357 3.666 1.423 1.00 0.00 H new ATOM 0 HA ASP A 13 2.847 3.110 -0.021 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.267 4.738 2.513 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.830 3.870 2.010 1.00 0.00 H new ATOM 219 N ASP A 14 2.948 5.191 -1.369 1.00 0.00 N ATOM 220 CA ASP A 14 2.755 6.428 -2.183 1.00 0.00 C ATOM 221 C ASP A 14 1.306 6.923 -2.085 1.00 0.00 C ATOM 222 O ASP A 14 1.003 8.028 -2.490 1.00 0.00 O ATOM 223 CB ASP A 14 3.112 6.093 -3.644 1.00 0.00 C ATOM 224 CG ASP A 14 2.538 4.710 -4.028 1.00 0.00 C ATOM 225 OD1 ASP A 14 1.342 4.656 -4.267 1.00 0.00 O ATOM 226 OD2 ASP A 14 3.330 3.780 -4.056 1.00 0.00 O ATOM 0 H ASP A 14 2.797 4.325 -1.887 1.00 0.00 H new ATOM 0 HA ASP A 14 3.398 7.225 -1.809 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.712 6.859 -4.309 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.195 6.094 -3.771 1.00 0.00 H new ATOM 231 N CYS A 15 0.468 6.076 -1.544 1.00 0.00 N ATOM 232 CA CYS A 15 -0.982 6.376 -1.365 1.00 0.00 C ATOM 233 C CYS A 15 -1.252 7.697 -0.647 1.00 0.00 C ATOM 234 O CYS A 15 -0.434 8.179 0.113 1.00 0.00 O ATOM 235 CB CYS A 15 -1.588 5.230 -0.580 1.00 0.00 C ATOM 236 SG CYS A 15 -0.970 3.581 -0.982 1.00 0.00 S ATOM 0 H CYS A 15 0.743 5.153 -1.207 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.432 6.481 -2.352 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.417 5.412 0.481 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.667 5.240 -0.735 1.00 0.00 H new ATOM 241 N CYS A 16 -2.414 8.230 -0.922 1.00 0.00 N ATOM 242 CA CYS A 16 -2.829 9.518 -0.295 1.00 0.00 C ATOM 243 C CYS A 16 -3.109 9.200 1.183 1.00 0.00 C ATOM 244 O CYS A 16 -2.845 9.997 2.062 1.00 0.00 O ATOM 245 CB CYS A 16 -4.096 10.034 -1.008 1.00 0.00 C ATOM 246 SG CYS A 16 -4.289 11.830 -1.093 1.00 0.00 S ATOM 0 H CYS A 16 -3.098 7.824 -1.560 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.066 10.292 -0.378 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.101 9.640 -2.024 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.967 9.619 -0.501 1.00 0.00 H new ATOM 251 N SER A 17 -3.640 8.017 1.387 1.00 0.00 N ATOM 252 CA SER A 17 -3.979 7.515 2.746 1.00 0.00 C ATOM 253 C SER A 17 -2.712 6.952 3.422 1.00 0.00 C ATOM 254 O SER A 17 -2.786 6.450 4.526 1.00 0.00 O ATOM 255 CB SER A 17 -5.052 6.423 2.585 1.00 0.00 C ATOM 256 OG SER A 17 -4.348 5.246 2.202 1.00 0.00 O ATOM 0 H SER A 17 -3.857 7.361 0.637 1.00 0.00 H new ATOM 0 HA SER A 17 -4.362 8.317 3.377 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.596 6.268 3.517 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.786 6.704 1.830 1.00 0.00 H new ATOM 0 HG SER A 17 -4.781 4.846 1.419 1.00 0.00 H new ATOM 262 N ARG A 18 -1.606 7.057 2.717 1.00 0.00 N ATOM 263 CA ARG A 18 -0.262 6.573 3.181 1.00 0.00 C ATOM 264 C ARG A 18 -0.318 5.180 3.836 1.00 0.00 C ATOM 265 O ARG A 18 0.495 4.844 4.677 1.00 0.00 O ATOM 266 CB ARG A 18 0.333 7.641 4.172 1.00 0.00 C ATOM 267 CG ARG A 18 -0.457 7.756 5.504 1.00 0.00 C ATOM 268 CD ARG A 18 0.328 8.626 6.513 1.00 0.00 C ATOM 269 NE ARG A 18 -0.413 9.910 6.708 1.00 0.00 N ATOM 270 CZ ARG A 18 -0.241 10.897 5.870 1.00 0.00 C ATOM 271 NH1 ARG A 18 -0.908 10.897 4.747 1.00 0.00 N ATOM 272 NH2 ARG A 18 0.593 11.850 6.184 1.00 0.00 N ATOM 0 H ARG A 18 -1.582 7.482 1.790 1.00 0.00 H new ATOM 0 HA ARG A 18 0.384 6.460 2.310 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.368 7.382 4.394 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.346 8.614 3.681 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.437 8.196 5.318 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.627 6.764 5.922 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.435 8.102 7.463 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.334 8.822 6.142 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.053 10.015 7.495 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.551 10.134 4.536 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.786 11.660 4.081 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.097 11.815 7.070 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.741 12.630 5.543 1.00 0.00 H new ATOM 286 N LYS A 19 -1.294 4.414 3.409 1.00 0.00 N ATOM 287 CA LYS A 19 -1.508 3.037 3.928 1.00 0.00 C ATOM 288 C LYS A 19 -1.699 2.059 2.760 1.00 0.00 C ATOM 289 O LYS A 19 -2.530 2.285 1.901 1.00 0.00 O ATOM 290 CB LYS A 19 -2.759 3.048 4.816 1.00 0.00 C ATOM 291 CG LYS A 19 -2.381 3.352 6.282 1.00 0.00 C ATOM 292 CD LYS A 19 -3.621 3.130 7.178 1.00 0.00 C ATOM 293 CE LYS A 19 -3.244 3.368 8.651 1.00 0.00 C ATOM 294 NZ LYS A 19 -4.249 2.718 9.540 1.00 0.00 N ATOM 0 H LYS A 19 -1.969 4.701 2.700 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.642 2.715 4.506 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.463 3.797 4.453 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.262 2.083 4.757 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.564 2.705 6.602 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.029 4.379 6.375 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.421 3.809 6.883 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.999 2.116 7.048 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.252 2.964 8.852 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.200 4.438 8.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.990 2.881 10.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.189 3.123 9.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.270 1.695 9.351 1.00 0.00 H new ATOM 308 N CYS A 20 -0.914 1.010 2.773 1.00 0.00 N ATOM 309 CA CYS A 20 -0.973 -0.037 1.722 1.00 0.00 C ATOM 310 C CYS A 20 -1.344 -1.345 2.433 1.00 0.00 C ATOM 311 O CYS A 20 -0.665 -1.749 3.358 1.00 0.00 O ATOM 312 CB CYS A 20 0.402 -0.100 1.073 1.00 0.00 C ATOM 313 SG CYS A 20 0.855 1.366 0.113 1.00 0.00 S ATOM 0 H CYS A 20 -0.215 0.837 3.495 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.708 0.161 0.942 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.149 -0.252 1.852 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.440 -0.971 0.419 1.00 0.00 H new ATOM 318 N ASN A 21 -2.406 -1.972 1.990 1.00 0.00 N ATOM 319 CA ASN A 21 -2.860 -3.255 2.615 1.00 0.00 C ATOM 320 C ASN A 21 -1.895 -4.429 2.374 1.00 0.00 C ATOM 321 O ASN A 21 -0.814 -4.258 1.844 1.00 0.00 O ATOM 322 CB ASN A 21 -4.263 -3.587 2.058 1.00 0.00 C ATOM 323 CG ASN A 21 -4.226 -3.800 0.541 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.196 -4.011 -0.067 1.00 0.00 O ATOM 325 ND2 ASN A 21 -5.349 -3.752 -0.111 1.00 0.00 N ATOM 0 H ASN A 21 -2.984 -1.647 1.215 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.886 -3.115 3.696 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.646 -4.484 2.544 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.952 -2.777 2.297 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.358 -3.891 -1.121 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.221 -3.576 0.388 1.00 0.00 H new ATOM 332 N ARG A 22 -2.339 -5.594 2.773 1.00 0.00 N ATOM 333 CA ARG A 22 -1.538 -6.831 2.625 1.00 0.00 C ATOM 334 C ARG A 22 -1.416 -7.317 1.175 1.00 0.00 C ATOM 335 O ARG A 22 -0.579 -8.148 0.877 1.00 0.00 O ATOM 336 CB ARG A 22 -2.186 -7.915 3.515 1.00 0.00 C ATOM 337 CG ARG A 22 -3.622 -8.281 3.041 1.00 0.00 C ATOM 338 CD ARG A 22 -3.676 -9.767 2.612 1.00 0.00 C ATOM 339 NE ARG A 22 -5.048 -10.289 2.885 1.00 0.00 N ATOM 340 CZ ARG A 22 -5.304 -10.926 3.997 1.00 0.00 C ATOM 341 NH1 ARG A 22 -5.622 -10.236 5.058 1.00 0.00 N ATOM 342 NH2 ARG A 22 -5.234 -12.228 4.009 1.00 0.00 N ATOM 0 H ARG A 22 -3.251 -5.735 3.207 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.516 -6.618 2.937 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.563 -8.810 3.507 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.224 -7.562 4.546 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.336 -8.100 3.844 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.912 -7.642 2.207 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.437 -9.864 1.553 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.934 -10.347 3.161 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.790 -10.148 2.199 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.667 -9.218 5.010 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.825 -10.715 5.936 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.983 -12.733 3.159 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.431 -12.741 4.868 1.00 0.00 H new ATOM 356 N PHE A 23 -2.250 -6.783 0.319 1.00 0.00 N ATOM 357 CA PHE A 23 -2.233 -7.164 -1.121 1.00 0.00 C ATOM 358 C PHE A 23 -1.251 -6.235 -1.860 1.00 0.00 C ATOM 359 O PHE A 23 -1.247 -6.183 -3.076 1.00 0.00 O ATOM 360 CB PHE A 23 -3.639 -6.987 -1.688 1.00 0.00 C ATOM 361 CG PHE A 23 -4.674 -7.865 -0.968 1.00 0.00 C ATOM 362 CD1 PHE A 23 -4.818 -9.201 -1.297 1.00 0.00 C ATOM 363 CD2 PHE A 23 -5.484 -7.324 0.014 1.00 0.00 C ATOM 364 CE1 PHE A 23 -5.758 -9.982 -0.656 1.00 0.00 C ATOM 365 CE2 PHE A 23 -6.424 -8.104 0.655 1.00 0.00 C ATOM 366 CZ PHE A 23 -6.561 -9.433 0.319 1.00 0.00 C ATOM 0 H PHE A 23 -2.954 -6.087 0.565 1.00 0.00 H new ATOM 0 HA PHE A 23 -1.919 -8.201 -1.244 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.933 -5.941 -1.604 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.634 -7.233 -2.750 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -4.190 -9.636 -2.061 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.380 -6.283 0.281 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -5.864 -11.024 -0.919 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.052 -7.673 1.420 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.298 -10.044 0.820 1.00 0.00 H new ATOM 376 N ASN A 24 -0.448 -5.532 -1.090 1.00 0.00 N ATOM 377 CA ASN A 24 0.563 -4.576 -1.638 1.00 0.00 C ATOM 378 C ASN A 24 -0.133 -3.590 -2.581 1.00 0.00 C ATOM 379 O ASN A 24 0.395 -3.187 -3.597 1.00 0.00 O ATOM 380 CB ASN A 24 1.666 -5.375 -2.381 1.00 0.00 C ATOM 381 CG ASN A 24 2.519 -6.099 -1.332 1.00 0.00 C ATOM 382 OD1 ASN A 24 2.429 -7.297 -1.160 1.00 0.00 O ATOM 383 ND2 ASN A 24 3.357 -5.403 -0.611 1.00 0.00 N ATOM 0 H ASN A 24 -0.456 -5.587 -0.072 1.00 0.00 H new ATOM 0 HA ASN A 24 1.028 -4.010 -0.831 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.218 -6.093 -3.069 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.285 -4.705 -2.978 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.932 -5.867 0.093 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.437 -4.396 -0.752 1.00 0.00 H new ATOM 390 N LYS A 25 -1.325 -3.251 -2.165 1.00 0.00 N ATOM 391 CA LYS A 25 -2.223 -2.307 -2.886 1.00 0.00 C ATOM 392 C LYS A 25 -2.496 -1.153 -1.920 1.00 0.00 C ATOM 393 O LYS A 25 -2.263 -1.293 -0.736 1.00 0.00 O ATOM 394 CB LYS A 25 -3.516 -3.041 -3.233 1.00 0.00 C ATOM 395 CG LYS A 25 -3.366 -3.804 -4.569 1.00 0.00 C ATOM 396 CD LYS A 25 -4.507 -4.844 -4.724 1.00 0.00 C ATOM 397 CE LYS A 25 -5.896 -4.162 -4.768 1.00 0.00 C ATOM 398 NZ LYS A 25 -6.356 -3.818 -3.390 1.00 0.00 N ATOM 0 H LYS A 25 -1.732 -3.615 -1.303 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.784 -1.932 -3.810 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.769 -3.739 -2.435 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.337 -2.328 -3.305 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.389 -3.101 -5.402 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.399 -4.306 -4.603 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.354 -5.419 -5.637 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.473 -5.549 -3.893 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.845 -3.259 -5.376 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.618 -4.826 -5.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.390 -3.916 -3.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.910 -4.461 -2.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.089 -2.837 -3.170 1.00 0.00 H new ATOM 412 N CYS A 26 -2.982 -0.051 -2.433 1.00 0.00 N ATOM 413 CA CYS A 26 -3.269 1.112 -1.546 1.00 0.00 C ATOM 414 C CYS A 26 -4.596 0.941 -0.809 1.00 0.00 C ATOM 415 O CYS A 26 -5.329 -0.005 -1.025 1.00 0.00 O ATOM 416 CB CYS A 26 -3.308 2.388 -2.394 1.00 0.00 C ATOM 417 SG CYS A 26 -1.726 3.157 -2.805 1.00 0.00 S ATOM 0 H CYS A 26 -3.191 0.091 -3.421 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.480 1.179 -0.797 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.824 2.158 -3.326 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.915 3.125 -1.867 1.00 0.00 H new ATOM 422 N VAL A 27 -4.841 1.892 0.052 1.00 0.00 N ATOM 423 CA VAL A 27 -6.086 1.920 0.879 1.00 0.00 C ATOM 424 C VAL A 27 -6.715 3.336 0.809 1.00 0.00 C ATOM 425 O VAL A 27 -7.850 3.456 1.241 1.00 0.00 O ATOM 426 CB VAL A 27 -5.685 1.530 2.333 1.00 0.00 C ATOM 427 CG1 VAL A 27 -6.942 1.417 3.229 1.00 0.00 C ATOM 428 CG2 VAL A 27 -4.973 0.149 2.320 1.00 0.00 C ATOM 429 OXT VAL A 27 -6.039 4.230 0.325 1.00 0.00 O ATOM 0 H VAL A 27 -4.210 2.675 0.222 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.834 1.217 0.513 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.022 2.301 2.726 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.644 1.144 4.241 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.461 2.375 3.250 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.607 0.652 2.828 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.692 -0.125 3.337 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.648 -0.605 1.915 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.079 0.207 1.699 1.00 0.00 H new