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 21 ASN : amide:sc= -0.278 K(o=-0.9,f=-4.2!) USER MOD Set 1.2: A 25 LYS NZ :NH3+ 178:sc= -0.619 (180deg=-0.119) USER MOD Single : A 1 CYS N :NH3+ -131:sc= 0.14 (180deg=0) USER MOD Single : A 5 ASN :FLIP amide:sc= 0.552 F(o=-0.074,f=0.55) USER MOD Single : A 6 GLN : amide:sc= -0.0921 K(o=-0.092,f=-1.2) USER MOD Single : A 7 LYS NZ :NH3+ -148:sc= 0 (180deg=-0.671) USER MOD Single : A 10 GLN : amide:sc= 0.253 K(o=0.25,f=-0.32) USER MOD Single : A 11 HIS : no HD1:sc= -0.514 X(o=-0.51,f=-0.072) USER MOD Single : A 17 SER OG : rot 150:sc= -0.492 USER MOD Single : A 19 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.4) USER MOD Single : A 24 ASN : amide:sc= -0.0273 K(o=-0.027,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.736 9.091 4.852 1.00 0.00 N ATOM 2 CA CYS A 1 -4.539 7.846 4.033 1.00 0.00 C ATOM 3 C CYS A 1 -3.075 7.463 3.991 1.00 0.00 C ATOM 4 O CYS A 1 -2.234 8.140 4.580 1.00 0.00 O ATOM 5 CB CYS A 1 -5.091 8.084 2.574 1.00 0.00 C ATOM 6 SG CYS A 1 -4.327 9.476 1.646 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.505 8.939 5.536 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.858 9.313 5.363 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.982 9.884 4.225 1.00 0.00 H new ATOM 0 HA CYS A 1 -5.089 7.025 4.494 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.951 7.169 1.999 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -6.165 8.260 2.636 1.00 0.00 H new ATOM 13 N ARG A 2 -2.738 6.398 3.225 1.00 0.00 N ATOM 14 CA ARG A 2 -1.380 5.984 2.902 1.00 0.00 C ATOM 15 C ARG A 2 -1.020 6.478 1.496 1.00 0.00 C ATOM 16 O ARG A 2 -1.851 6.509 0.587 1.00 0.00 O ATOM 17 CB ARG A 2 -1.259 4.436 2.957 1.00 0.00 C ATOM 18 CG ARG A 2 0.128 3.817 2.650 1.00 0.00 C ATOM 19 CD ARG A 2 0.968 3.459 3.883 1.00 0.00 C ATOM 20 NE ARG A 2 1.033 4.686 4.746 1.00 0.00 N ATOM 21 CZ ARG A 2 1.388 4.639 6.041 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.766 3.499 6.594 1.00 0.00 N ATOM 23 NH2 ARG A 2 1.440 5.693 6.849 1.00 0.00 N ATOM 0 H ARG A 2 -3.442 5.790 2.806 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.694 6.415 3.632 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.560 4.110 3.952 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.978 4.017 2.253 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.017 2.916 2.054 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.693 4.518 2.035 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.518 2.629 4.427 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.968 3.142 3.588 1.00 0.00 H new ATOM 0 HE ARG A 2 0.799 5.589 4.334 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.790 2.645 6.037 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.034 3.474 7.578 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.200 6.619 6.495 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.720 5.576 7.823 1.00 0.00 H new ATOM 37 N ILE A 3 0.257 6.866 1.276 1.00 0.00 N ATOM 38 CA ILE A 3 0.792 7.380 0.039 1.00 0.00 C ATOM 39 C ILE A 3 1.394 6.291 -0.863 1.00 0.00 C ATOM 40 O ILE A 3 1.627 5.171 -0.410 1.00 0.00 O ATOM 41 CB ILE A 3 1.818 8.454 0.392 1.00 0.00 C ATOM 42 CG1 ILE A 3 2.810 7.989 1.498 1.00 0.00 C ATOM 43 CG2 ILE A 3 1.044 9.737 0.757 1.00 0.00 C ATOM 44 CD1 ILE A 3 2.448 8.265 2.973 1.00 0.00 C ATOM 0 H ILE A 3 0.963 6.818 2.010 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.021 7.804 -0.550 1.00 0.00 H new ATOM 0 HB ILE A 3 2.460 8.658 -0.465 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.951 6.914 1.387 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.773 8.459 1.299 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.750 10.527 1.015 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.441 10.053 -0.095 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.393 9.539 1.609 1.00 0.00 H new ATOM 0 HD11 ILE A 3 3.238 7.882 3.619 1.00 0.00 H new ATOM 0 HD12 ILE A 3 2.342 9.339 3.127 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.508 7.770 3.216 1.00 0.00 H new ATOM 71 N ASN A 5 4.233 4.078 -2.940 1.00 0.00 N ATOM 72 CA ASN A 5 5.587 3.555 -2.780 1.00 0.00 C ATOM 73 C ASN A 5 6.015 3.480 -1.328 1.00 0.00 C ATOM 74 O ASN A 5 7.189 3.326 -1.001 1.00 0.00 O ATOM 75 CB ASN A 5 6.674 4.267 -3.645 1.00 0.00 C ATOM 76 CG ASN A 5 6.329 4.223 -5.131 1.00 0.00 C ATOM 77 OD1 ASN A 5 7.351 4.427 -5.977 1.00 0.00 O flip ATOM 78 ND2 ASN A 5 5.227 4.009 -5.618 1.00 0.00 N flip ATOM 0 HA ASN A 5 5.519 2.540 -3.171 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.773 5.304 -3.325 1.00 0.00 H new ATOM 0 HB3 ASN A 5 7.640 3.790 -3.481 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.423 3.849 -5.011 1.00 0.00 H new ATOM 0 HD22 ASN A 5 5.112 3.991 -6.631 1.00 0.00 H new ATOM 85 N GLN A 6 5.031 3.589 -0.407 1.00 0.00 N ATOM 86 CA GLN A 6 5.278 3.535 1.015 1.00 0.00 C ATOM 87 C GLN A 6 4.675 2.246 1.498 1.00 0.00 C ATOM 88 O GLN A 6 3.723 1.729 0.911 1.00 0.00 O ATOM 89 CB GLN A 6 4.733 4.818 1.695 1.00 0.00 C ATOM 90 CG GLN A 6 5.595 5.353 2.862 1.00 0.00 C ATOM 91 CD GLN A 6 5.501 4.439 4.069 1.00 0.00 C ATOM 92 OE1 GLN A 6 6.482 3.797 4.415 1.00 0.00 O ATOM 93 NE2 GLN A 6 4.326 4.278 4.705 1.00 0.00 N ATOM 0 H GLN A 6 4.049 3.717 -0.650 1.00 0.00 H new ATOM 0 HA GLN A 6 6.337 3.527 1.273 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.642 5.600 0.941 1.00 0.00 H new ATOM 0 HB3 GLN A 6 3.729 4.616 2.067 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.634 5.435 2.544 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.264 6.356 3.134 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.510 4.816 4.413 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.251 3.618 5.479 1.00 0.00 H new ATOM 102 N LYS A 7 5.264 1.668 2.573 1.00 0.00 N ATOM 103 CA LYS A 7 4.919 0.379 3.123 1.00 0.00 C ATOM 104 C LYS A 7 3.589 0.359 3.871 1.00 0.00 C ATOM 105 O LYS A 7 3.341 1.144 4.786 1.00 0.00 O ATOM 106 CB LYS A 7 6.066 -0.135 4.034 1.00 0.00 C ATOM 107 CG LYS A 7 7.470 -0.083 3.411 1.00 0.00 C ATOM 108 CD LYS A 7 7.567 -0.668 1.992 1.00 0.00 C ATOM 109 CE LYS A 7 8.995 -1.104 1.628 1.00 0.00 C ATOM 110 NZ LYS A 7 9.051 -1.661 0.256 1.00 0.00 N ATOM 0 H LYS A 7 6.020 2.123 3.085 1.00 0.00 H new ATOM 0 HA LYS A 7 4.789 -0.291 2.273 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.071 0.453 4.951 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.850 -1.165 4.317 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.802 0.955 3.385 1.00 0.00 H new ATOM 0 HG3 LYS A 7 8.160 -0.623 4.059 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.898 -1.524 1.910 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.224 0.075 1.272 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.669 -0.251 1.705 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.343 -1.851 2.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.784 -2.398 0.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.129 -2.074 0.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.280 -0.902 -0.418 1.00 0.00 H new ATOM 124 N CYS A 8 2.687 -0.539 3.441 1.00 0.00 N ATOM 125 CA CYS A 8 1.350 -0.748 3.957 1.00 0.00 C ATOM 126 C CYS A 8 1.249 -2.140 4.557 1.00 0.00 C ATOM 127 O CYS A 8 2.185 -2.639 5.179 1.00 0.00 O ATOM 128 CB CYS A 8 0.275 -0.434 2.853 1.00 0.00 C ATOM 129 SG CYS A 8 0.657 -1.123 1.205 1.00 0.00 S ATOM 0 H CYS A 8 2.900 -1.174 2.672 1.00 0.00 H new ATOM 0 HA CYS A 8 1.139 -0.049 4.767 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.689 -0.824 3.181 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.168 0.647 2.765 1.00 0.00 H new ATOM 134 N PHE A 9 0.064 -2.757 4.390 1.00 0.00 N ATOM 135 CA PHE A 9 -0.416 -4.015 4.903 1.00 0.00 C ATOM 136 C PHE A 9 -1.620 -4.326 4.025 1.00 0.00 C ATOM 137 O PHE A 9 -2.353 -3.406 3.654 1.00 0.00 O ATOM 138 CB PHE A 9 -0.924 -3.857 6.378 1.00 0.00 C ATOM 139 CG PHE A 9 0.171 -4.077 7.387 1.00 0.00 C ATOM 140 CD1 PHE A 9 0.613 -5.381 7.692 1.00 0.00 C ATOM 141 CD2 PHE A 9 0.735 -2.993 8.087 1.00 0.00 C ATOM 142 CE1 PHE A 9 1.591 -5.597 8.676 1.00 0.00 C ATOM 143 CE2 PHE A 9 1.719 -3.202 9.066 1.00 0.00 C ATOM 144 CZ PHE A 9 2.140 -4.506 9.365 1.00 0.00 C ATOM 0 H PHE A 9 -0.654 -2.313 3.818 1.00 0.00 H new ATOM 0 HA PHE A 9 0.361 -4.780 4.895 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.342 -2.859 6.511 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.731 -4.567 6.560 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.194 -6.224 7.162 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.406 -1.988 7.868 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.920 -6.601 8.902 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.151 -2.361 9.588 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.888 -4.670 10.127 1.00 0.00 H new ATOM 154 N GLN A 10 -1.894 -5.629 3.729 1.00 0.00 N ATOM 155 CA GLN A 10 -3.035 -6.115 2.919 1.00 0.00 C ATOM 156 C GLN A 10 -4.446 -5.915 3.512 1.00 0.00 C ATOM 157 O GLN A 10 -5.452 -5.926 2.803 1.00 0.00 O ATOM 158 CB GLN A 10 -2.841 -7.589 2.429 1.00 0.00 C ATOM 159 CG GLN A 10 -1.606 -7.760 1.502 1.00 0.00 C ATOM 160 CD GLN A 10 -1.888 -7.076 0.166 1.00 0.00 C ATOM 161 OE1 GLN A 10 -2.929 -7.237 -0.453 1.00 0.00 O ATOM 162 NE2 GLN A 10 -0.972 -6.251 -0.355 1.00 0.00 N ATOM 0 H GLN A 10 -1.303 -6.390 4.062 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.007 -5.443 2.061 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.733 -8.243 3.294 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.736 -7.910 1.896 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -0.722 -7.325 1.968 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -1.396 -8.818 1.346 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -0.091 -6.093 0.134 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -1.155 -5.781 -1.241 1.00 0.00 H new ATOM 171 N HIS A 11 -4.532 -5.664 4.847 1.00 0.00 N ATOM 172 CA HIS A 11 -5.766 -5.320 5.556 1.00 0.00 C ATOM 173 C HIS A 11 -6.039 -3.805 5.612 1.00 0.00 C ATOM 174 O HIS A 11 -7.025 -3.370 6.200 1.00 0.00 O ATOM 175 CB HIS A 11 -5.779 -5.887 7.015 1.00 0.00 C ATOM 176 CG HIS A 11 -4.669 -5.339 7.904 1.00 0.00 C ATOM 177 ND1 HIS A 11 -3.521 -6.051 8.187 1.00 0.00 N ATOM 178 CD2 HIS A 11 -4.496 -4.118 8.506 1.00 0.00 C ATOM 179 CE1 HIS A 11 -2.723 -5.247 8.933 1.00 0.00 C ATOM 180 NE2 HIS A 11 -3.271 -4.066 9.144 1.00 0.00 N ATOM 0 H HIS A 11 -3.719 -5.700 5.461 1.00 0.00 H new ATOM 0 HA HIS A 11 -6.559 -5.786 4.972 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -6.742 -5.661 7.473 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -5.693 -6.973 6.972 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.215 -3.312 8.484 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.754 -5.539 9.310 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.876 -3.283 9.665 1.00 0.00 H new ATOM 188 N LEU A 12 -5.173 -2.930 5.023 1.00 0.00 N ATOM 189 CA LEU A 12 -5.321 -1.481 5.069 1.00 0.00 C ATOM 190 C LEU A 12 -5.677 -0.994 3.675 1.00 0.00 C ATOM 191 O LEU A 12 -4.800 -0.769 2.844 1.00 0.00 O ATOM 192 CB LEU A 12 -3.961 -0.866 5.524 1.00 0.00 C ATOM 193 CG LEU A 12 -3.903 0.572 6.082 1.00 0.00 C ATOM 194 CD1 LEU A 12 -4.459 0.603 7.508 1.00 0.00 C ATOM 195 CD2 LEU A 12 -2.449 1.080 6.082 1.00 0.00 C ATOM 0 H LEU A 12 -4.350 -3.235 4.502 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.104 -1.185 5.766 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.549 -1.525 6.288 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.286 -0.908 4.669 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.508 1.220 5.447 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.414 1.621 7.894 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.494 0.262 7.502 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.865 -0.053 8.145 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.418 2.095 6.477 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.836 0.429 6.706 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.062 1.076 5.063 1.00 0.00 H new ATOM 207 N ASP A 13 -6.989 -0.812 3.358 1.00 0.00 N ATOM 208 CA ASP A 13 -7.447 -0.423 2.020 1.00 0.00 C ATOM 209 C ASP A 13 -7.473 1.094 1.792 1.00 0.00 C ATOM 210 O ASP A 13 -7.771 1.576 0.701 1.00 0.00 O ATOM 211 CB ASP A 13 -8.824 -1.099 1.691 1.00 0.00 C ATOM 212 CG ASP A 13 -9.084 -1.151 0.170 1.00 0.00 C ATOM 213 OD1 ASP A 13 -8.220 -1.732 -0.539 1.00 0.00 O ATOM 214 OD2 ASP A 13 -10.140 -0.638 -0.281 1.00 0.00 O ATOM 0 H ASP A 13 -7.747 -0.934 4.030 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.705 -0.796 1.314 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.840 -2.110 2.098 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.627 -0.546 2.179 1.00 0.00 H new ATOM 219 N ASP A 14 -7.131 1.899 2.826 1.00 0.00 N ATOM 220 CA ASP A 14 -7.101 3.353 2.829 1.00 0.00 C ATOM 221 C ASP A 14 -5.769 3.939 2.341 1.00 0.00 C ATOM 222 O ASP A 14 -5.114 4.750 3.000 1.00 0.00 O ATOM 223 CB ASP A 14 -7.587 3.932 4.199 1.00 0.00 C ATOM 224 CG ASP A 14 -6.758 3.464 5.399 1.00 0.00 C ATOM 225 OD1 ASP A 14 -6.777 2.235 5.676 1.00 0.00 O ATOM 226 OD2 ASP A 14 -6.115 4.328 6.053 1.00 0.00 O ATOM 0 H ASP A 14 -6.854 1.511 3.728 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.822 3.686 2.083 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.559 5.021 4.153 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.627 3.646 4.355 1.00 0.00 H new ATOM 231 N CYS A 15 -5.377 3.561 1.104 1.00 0.00 N ATOM 232 CA CYS A 15 -4.248 4.103 0.380 1.00 0.00 C ATOM 233 C CYS A 15 -4.834 5.084 -0.606 1.00 0.00 C ATOM 234 O CYS A 15 -5.893 4.865 -1.192 1.00 0.00 O ATOM 235 CB CYS A 15 -3.391 3.059 -0.406 1.00 0.00 C ATOM 236 SG CYS A 15 -2.296 2.030 0.612 1.00 0.00 S ATOM 0 H CYS A 15 -5.870 2.840 0.578 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.561 4.538 1.106 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.064 2.405 -0.961 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.785 3.590 -1.140 1.00 0.00 H new ATOM 241 N CYS A 16 -4.111 6.204 -0.837 1.00 0.00 N ATOM 242 CA CYS A 16 -4.471 7.238 -1.805 1.00 0.00 C ATOM 243 C CYS A 16 -3.943 6.936 -3.221 1.00 0.00 C ATOM 244 O CYS A 16 -4.137 7.704 -4.159 1.00 0.00 O ATOM 245 CB CYS A 16 -3.974 8.618 -1.297 1.00 0.00 C ATOM 246 SG CYS A 16 -5.187 9.419 -0.191 1.00 0.00 S ATOM 0 H CYS A 16 -3.244 6.408 -0.339 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.558 7.255 -1.890 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.030 8.491 -0.767 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.776 9.268 -2.149 1.00 0.00 H new ATOM 251 N SER A 17 -3.278 5.765 -3.355 1.00 0.00 N ATOM 252 CA SER A 17 -2.686 5.147 -4.532 1.00 0.00 C ATOM 253 C SER A 17 -3.714 4.380 -5.360 1.00 0.00 C ATOM 254 O SER A 17 -3.870 4.660 -6.543 1.00 0.00 O ATOM 255 CB SER A 17 -1.481 4.256 -4.120 1.00 0.00 C ATOM 256 OG SER A 17 -1.839 3.180 -3.237 1.00 0.00 O ATOM 0 H SER A 17 -3.135 5.173 -2.536 1.00 0.00 H new ATOM 0 HA SER A 17 -2.314 5.941 -5.180 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.022 3.841 -5.018 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.728 4.878 -3.635 1.00 0.00 H new ATOM 0 HG SER A 17 -1.236 2.422 -3.384 1.00 0.00 H new ATOM 262 N ARG A 18 -4.437 3.460 -4.675 1.00 0.00 N ATOM 263 CA ARG A 18 -5.597 2.651 -5.047 1.00 0.00 C ATOM 264 C ARG A 18 -5.502 1.208 -4.609 1.00 0.00 C ATOM 265 O ARG A 18 -6.525 0.549 -4.474 1.00 0.00 O ATOM 266 CB ARG A 18 -6.291 2.790 -6.454 1.00 0.00 C ATOM 267 CG ARG A 18 -5.846 1.877 -7.626 1.00 0.00 C ATOM 268 CD ARG A 18 -4.452 2.176 -8.152 1.00 0.00 C ATOM 269 NE ARG A 18 -4.228 1.375 -9.401 1.00 0.00 N ATOM 270 CZ ARG A 18 -3.305 1.711 -10.300 1.00 0.00 C ATOM 271 NH1 ARG A 18 -2.515 2.767 -10.167 1.00 0.00 N ATOM 272 NH2 ARG A 18 -3.190 0.982 -11.389 1.00 0.00 N ATOM 0 H ARG A 18 -4.171 3.249 -3.713 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.320 3.196 -4.440 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.359 2.632 -6.307 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.163 3.822 -6.779 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.883 0.838 -7.297 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.560 1.979 -8.443 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.347 3.240 -8.362 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.703 1.924 -7.402 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.801 0.547 -9.566 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.599 3.366 -9.346 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.823 2.980 -10.886 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.801 0.178 -11.531 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.490 1.221 -12.091 1.00 0.00 H new ATOM 286 N LYS A 19 -4.286 0.664 -4.359 1.00 0.00 N ATOM 287 CA LYS A 19 -4.115 -0.719 -3.924 1.00 0.00 C ATOM 288 C LYS A 19 -2.738 -0.938 -3.310 1.00 0.00 C ATOM 289 O LYS A 19 -1.748 -0.335 -3.738 1.00 0.00 O ATOM 290 CB LYS A 19 -4.384 -1.757 -5.076 1.00 0.00 C ATOM 291 CG LYS A 19 -3.313 -1.900 -6.184 1.00 0.00 C ATOM 292 CD LYS A 19 -3.822 -2.569 -7.480 1.00 0.00 C ATOM 293 CE LYS A 19 -4.204 -4.063 -7.386 1.00 0.00 C ATOM 294 NZ LYS A 19 -5.557 -4.264 -6.813 1.00 0.00 N ATOM 0 H LYS A 19 -3.410 1.178 -4.456 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.869 -0.895 -3.157 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.525 -2.736 -4.618 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.327 -1.490 -5.554 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.926 -0.911 -6.428 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.478 -2.482 -5.793 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.694 -2.016 -7.828 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.051 -2.462 -8.243 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.163 -4.509 -8.380 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.471 -4.585 -6.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.949 -5.165 -7.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.495 -4.286 -5.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.178 -3.483 -7.106 1.00 0.00 H new ATOM 308 N CYS A 20 -2.644 -1.855 -2.297 1.00 0.00 N ATOM 309 CA CYS A 20 -1.409 -2.328 -1.641 1.00 0.00 C ATOM 310 C CYS A 20 -0.916 -3.611 -2.331 1.00 0.00 C ATOM 311 O CYS A 20 -1.712 -4.507 -2.584 1.00 0.00 O ATOM 312 CB CYS A 20 -1.691 -2.572 -0.112 1.00 0.00 C ATOM 313 SG CYS A 20 -0.243 -2.922 0.954 1.00 0.00 S ATOM 0 H CYS A 20 -3.476 -2.298 -1.906 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.626 -1.575 -1.729 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.198 -1.692 0.284 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.386 -3.407 -0.025 1.00 0.00 H new ATOM 318 N ASN A 21 0.398 -3.783 -2.662 1.00 0.00 N ATOM 319 CA ASN A 21 0.932 -4.948 -3.389 1.00 0.00 C ATOM 320 C ASN A 21 1.590 -6.013 -2.525 1.00 0.00 C ATOM 321 O ASN A 21 1.817 -5.843 -1.328 1.00 0.00 O ATOM 322 CB ASN A 21 1.909 -4.483 -4.551 1.00 0.00 C ATOM 323 CG ASN A 21 3.364 -4.053 -4.194 1.00 0.00 C ATOM 324 OD1 ASN A 21 4.115 -4.590 -3.377 1.00 0.00 O ATOM 325 ND2 ASN A 21 3.817 -2.980 -4.872 1.00 0.00 N ATOM 0 H ASN A 21 1.116 -3.100 -2.422 1.00 0.00 H new ATOM 0 HA ASN A 21 0.055 -5.439 -3.811 1.00 0.00 H new ATOM 0 HB2 ASN A 21 1.975 -5.299 -5.270 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.435 -3.645 -5.062 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.761 -2.631 -4.703 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.216 -2.517 -5.554 1.00 0.00 H new ATOM 332 N ARG A 22 1.993 -7.103 -3.223 1.00 0.00 N ATOM 333 CA ARG A 22 2.813 -8.283 -2.828 1.00 0.00 C ATOM 334 C ARG A 22 3.920 -8.125 -1.729 1.00 0.00 C ATOM 335 O ARG A 22 4.017 -8.957 -0.829 1.00 0.00 O ATOM 336 CB ARG A 22 3.453 -8.907 -4.129 1.00 0.00 C ATOM 337 CG ARG A 22 4.249 -7.840 -4.916 1.00 0.00 C ATOM 338 CD ARG A 22 5.248 -8.192 -6.015 1.00 0.00 C ATOM 339 NE ARG A 22 6.169 -6.992 -5.950 1.00 0.00 N ATOM 340 CZ ARG A 22 6.149 -5.962 -6.786 1.00 0.00 C ATOM 341 NH1 ARG A 22 5.578 -5.998 -7.975 1.00 0.00 N ATOM 342 NH2 ARG A 22 6.725 -4.853 -6.356 1.00 0.00 N ATOM 0 H ARG A 22 1.717 -7.189 -4.201 1.00 0.00 H new ATOM 0 HA ARG A 22 2.089 -8.925 -2.327 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.112 -9.731 -3.856 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.669 -9.322 -4.762 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.513 -7.176 -5.368 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.796 -7.254 -4.177 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.771 -9.127 -5.815 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.772 -8.296 -6.990 1.00 0.00 H new ATOM 0 HE ARG A 22 6.862 -6.974 -5.202 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.119 -6.851 -8.295 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.595 -5.173 -8.574 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.151 -4.826 -5.429 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.744 -4.024 -6.951 1.00 0.00 H new ATOM 356 N PHE A 23 4.786 -7.052 -1.774 1.00 0.00 N ATOM 357 CA PHE A 23 5.863 -6.737 -0.825 1.00 0.00 C ATOM 358 C PHE A 23 5.390 -5.936 0.395 1.00 0.00 C ATOM 359 O PHE A 23 6.161 -5.649 1.310 1.00 0.00 O ATOM 360 CB PHE A 23 6.969 -5.851 -1.507 1.00 0.00 C ATOM 361 CG PHE A 23 7.705 -6.479 -2.663 1.00 0.00 C ATOM 362 CD1 PHE A 23 7.698 -7.856 -2.961 1.00 0.00 C ATOM 363 CD2 PHE A 23 8.512 -5.630 -3.442 1.00 0.00 C ATOM 364 CE1 PHE A 23 8.487 -8.368 -4.003 1.00 0.00 C ATOM 365 CE2 PHE A 23 9.300 -6.132 -4.490 1.00 0.00 C ATOM 366 CZ PHE A 23 9.285 -7.505 -4.768 1.00 0.00 C ATOM 0 H PHE A 23 4.729 -6.361 -2.522 1.00 0.00 H new ATOM 0 HA PHE A 23 6.240 -7.709 -0.508 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.503 -4.930 -1.857 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.699 -5.570 -0.748 1.00 0.00 H new ATOM 0 HD1 PHE A 23 7.079 -8.525 -2.381 1.00 0.00 H new ATOM 0 HD2 PHE A 23 8.526 -4.571 -3.230 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.480 -9.427 -4.216 1.00 0.00 H new ATOM 0 HE2 PHE A 23 9.913 -5.465 -5.077 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.889 -7.899 -5.572 1.00 0.00 H new ATOM 376 N ASN A 24 4.088 -5.527 0.386 1.00 0.00 N ATOM 377 CA ASN A 24 3.386 -4.709 1.366 1.00 0.00 C ATOM 378 C ASN A 24 3.678 -3.234 1.134 1.00 0.00 C ATOM 379 O ASN A 24 3.847 -2.444 2.048 1.00 0.00 O ATOM 380 CB ASN A 24 3.566 -5.139 2.856 1.00 0.00 C ATOM 381 CG ASN A 24 2.877 -6.469 3.112 1.00 0.00 C ATOM 382 OD1 ASN A 24 1.718 -6.377 3.502 1.00 0.00 O ATOM 383 ND2 ASN A 24 3.469 -7.672 2.941 1.00 0.00 N ATOM 0 H ASN A 24 3.469 -5.794 -0.379 1.00 0.00 H new ATOM 0 HA ASN A 24 2.325 -4.887 1.192 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.627 -5.221 3.092 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.151 -4.375 3.514 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.950 -8.528 3.137 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.434 -7.724 2.616 1.00 0.00 H new ATOM 390 N LYS A 25 3.739 -2.828 -0.150 1.00 0.00 N ATOM 391 CA LYS A 25 4.005 -1.483 -0.612 1.00 0.00 C ATOM 392 C LYS A 25 2.809 -1.040 -1.438 1.00 0.00 C ATOM 393 O LYS A 25 2.252 -1.846 -2.186 1.00 0.00 O ATOM 394 CB LYS A 25 5.296 -1.539 -1.469 1.00 0.00 C ATOM 395 CG LYS A 25 5.881 -0.206 -1.923 1.00 0.00 C ATOM 396 CD LYS A 25 7.177 -0.342 -2.740 1.00 0.00 C ATOM 397 CE LYS A 25 7.039 -1.167 -4.029 1.00 0.00 C ATOM 398 NZ LYS A 25 5.919 -0.654 -4.856 1.00 0.00 N ATOM 0 H LYS A 25 3.594 -3.478 -0.922 1.00 0.00 H new ATOM 0 HA LYS A 25 4.150 -0.775 0.204 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.059 -2.068 -0.898 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.089 -2.138 -2.356 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.138 0.321 -2.522 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.078 0.411 -1.046 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.534 0.655 -2.999 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.941 -0.800 -2.111 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.968 -1.123 -4.597 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.866 -2.214 -3.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.861 -1.201 -5.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.027 -0.750 -4.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.083 0.348 -5.080 1.00 0.00 H new ATOM 412 N CYS A 26 2.359 0.239 -1.315 1.00 0.00 N ATOM 413 CA CYS A 26 1.226 0.808 -2.051 1.00 0.00 C ATOM 414 C CYS A 26 1.586 1.344 -3.429 1.00 0.00 C ATOM 415 O CYS A 26 2.531 2.109 -3.603 1.00 0.00 O ATOM 416 CB CYS A 26 0.388 1.795 -1.166 1.00 0.00 C ATOM 417 SG CYS A 26 -1.228 1.008 -0.770 1.00 0.00 S ATOM 0 H CYS A 26 2.795 0.909 -0.681 1.00 0.00 H new ATOM 0 HA CYS A 26 0.560 -0.024 -2.277 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.928 2.031 -0.249 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.231 2.735 -1.694 1.00 0.00 H new ATOM 422 N VAL A 27 0.826 0.904 -4.462 1.00 0.00 N ATOM 423 CA VAL A 27 1.059 1.201 -5.879 1.00 0.00 C ATOM 424 C VAL A 27 -0.141 1.989 -6.521 1.00 0.00 C ATOM 425 O VAL A 27 -1.329 1.729 -6.346 1.00 0.00 O ATOM 426 CB VAL A 27 1.389 -0.063 -6.673 1.00 0.00 C ATOM 427 CG1 VAL A 27 0.268 -1.121 -6.588 1.00 0.00 C ATOM 428 CG2 VAL A 27 1.740 0.277 -8.144 1.00 0.00 C ATOM 0 H VAL A 27 0.008 0.313 -4.316 1.00 0.00 H new ATOM 0 HA VAL A 27 1.931 1.853 -5.927 1.00 0.00 H new ATOM 0 HB VAL A 27 2.271 -0.508 -6.211 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.551 -1.999 -7.169 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.116 -1.408 -5.547 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.656 -0.705 -6.988 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.970 -0.641 -8.685 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.891 0.773 -8.615 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.606 0.939 -8.168 1.00 0.00 H new