USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 214 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 9 GLN : amide:sc= -0.265 K(o=-0.27,f=-0.99) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-0.98) USER MOD Single : A 20 ASN : amide:sc= 0.36 K(o=0.36,f=-0.69) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.11 USER MOD Single : A 29 LYS NZ :NH3+ 164:sc= -0.0372 (180deg=-0.289) USER MOD Single : A 31 SER OG : rot 180:sc= 0.0233 USER MOD ----------------------------------------------------------------- ATOM 15 N ILE A 2 -6.951 -7.019 -1.719 1.00 0.00 N ATOM 16 CA ILE A 2 -6.518 -6.304 -0.521 1.00 0.00 C ATOM 17 C ILE A 2 -5.213 -5.525 -0.744 1.00 0.00 C ATOM 18 O ILE A 2 -5.016 -4.491 -0.112 1.00 0.00 O ATOM 19 CB ILE A 2 -6.439 -7.288 0.655 1.00 0.00 C ATOM 20 CG1 ILE A 2 -6.445 -6.656 2.055 1.00 0.00 C ATOM 21 CG2 ILE A 2 -5.203 -8.192 0.574 1.00 0.00 C ATOM 22 CD1 ILE A 2 -7.750 -5.975 2.457 1.00 0.00 C ATOM 0 HA ILE A 2 -7.258 -5.542 -0.277 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.362 -7.857 0.541 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.219 -7.431 2.787 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.640 -5.923 2.108 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.192 -8.870 1.427 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.235 -8.771 -0.349 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.302 -7.579 0.586 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.651 -5.562 3.461 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.973 -5.172 1.754 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.560 -6.704 2.444 1.00 0.00 H new ATOM 34 N CYS A 3 -4.326 -5.962 -1.646 1.00 0.00 N ATOM 35 CA CYS A 3 -3.222 -5.093 -2.062 1.00 0.00 C ATOM 36 C CYS A 3 -3.810 -3.795 -2.602 1.00 0.00 C ATOM 37 O CYS A 3 -3.437 -2.706 -2.175 1.00 0.00 O ATOM 38 CB CYS A 3 -2.339 -5.717 -3.156 1.00 0.00 C ATOM 39 SG CYS A 3 -0.687 -6.238 -2.673 1.00 0.00 S ATOM 0 H CYS A 3 -4.348 -6.881 -2.089 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.591 -4.929 -1.189 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.863 -6.583 -3.561 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.243 -4.995 -3.967 1.00 0.00 H new ATOM 44 N ASP A 4 -4.756 -3.910 -3.536 1.00 0.00 N ATOM 45 CA ASP A 4 -5.404 -2.755 -4.150 1.00 0.00 C ATOM 46 C ASP A 4 -6.082 -1.898 -3.080 1.00 0.00 C ATOM 47 O ASP A 4 -6.094 -0.674 -3.157 1.00 0.00 O ATOM 48 CB ASP A 4 -6.412 -3.205 -5.212 1.00 0.00 C ATOM 49 CG ASP A 4 -6.741 -2.095 -6.179 1.00 0.00 C ATOM 50 OD1 ASP A 4 -7.306 -1.067 -5.759 1.00 0.00 O ATOM 51 OD2 ASP A 4 -6.452 -2.304 -7.374 1.00 0.00 O ATOM 0 H ASP A 4 -5.093 -4.807 -3.886 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.644 -2.149 -4.643 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -6.007 -4.056 -5.760 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.326 -3.545 -4.725 1.00 0.00 H new ATOM 56 N ILE A 5 -6.656 -2.532 -2.062 1.00 0.00 N ATOM 57 CA ILE A 5 -7.209 -1.839 -0.910 1.00 0.00 C ATOM 58 C ILE A 5 -6.110 -1.024 -0.235 1.00 0.00 C ATOM 59 O ILE A 5 -6.246 0.188 -0.113 1.00 0.00 O ATOM 60 CB ILE A 5 -7.888 -2.831 0.052 1.00 0.00 C ATOM 61 CG1 ILE A 5 -9.060 -3.500 -0.690 1.00 0.00 C ATOM 62 CG2 ILE A 5 -8.362 -2.113 1.319 1.00 0.00 C ATOM 63 CD1 ILE A 5 -9.962 -4.437 0.105 1.00 0.00 C ATOM 0 H ILE A 5 -6.750 -3.547 -2.016 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.987 -1.147 -1.234 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.178 -3.596 0.367 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.684 -2.711 -1.111 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.649 -4.062 -1.528 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -8.839 -2.830 1.987 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.507 -1.661 1.823 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.077 -1.336 1.051 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.741 -4.832 -0.547 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.370 -5.261 0.504 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.421 -3.889 0.928 1.00 0.00 H new ATOM 75 N ALA A 6 -5.022 -1.656 0.201 1.00 0.00 N ATOM 76 CA ALA A 6 -3.911 -0.971 0.851 1.00 0.00 C ATOM 77 C ALA A 6 -3.384 0.170 -0.016 1.00 0.00 C ATOM 78 O ALA A 6 -3.008 1.212 0.512 1.00 0.00 O ATOM 79 CB ALA A 6 -2.793 -1.973 1.160 1.00 0.00 C ATOM 0 H ALA A 6 -4.888 -2.663 0.112 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.270 -0.538 1.785 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.965 -1.456 1.646 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.174 -2.750 1.822 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.444 -2.426 0.232 1.00 0.00 H new ATOM 85 N ILE A 7 -3.361 -0.009 -1.335 1.00 0.00 N ATOM 86 CA ILE A 7 -2.865 0.981 -2.278 1.00 0.00 C ATOM 87 C ILE A 7 -3.850 2.141 -2.426 1.00 0.00 C ATOM 88 O ILE A 7 -3.439 3.303 -2.470 1.00 0.00 O ATOM 89 CB ILE A 7 -2.492 0.292 -3.599 1.00 0.00 C ATOM 90 CG1 ILE A 7 -1.296 -0.638 -3.335 1.00 0.00 C ATOM 91 CG2 ILE A 7 -2.122 1.313 -4.684 1.00 0.00 C ATOM 92 CD1 ILE A 7 -1.147 -1.701 -4.421 1.00 0.00 C ATOM 0 H ILE A 7 -3.693 -0.863 -1.783 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.951 1.437 -1.898 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.352 -0.272 -3.959 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.382 -0.046 -3.279 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.421 -1.124 -2.367 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.864 0.789 -5.604 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.970 1.972 -4.868 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.269 1.904 -4.352 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.290 -2.335 -4.194 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.050 -2.311 -4.460 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.995 -1.217 -5.386 1.00 0.00 H new ATOM 104 N ALA A 8 -5.146 1.852 -2.484 1.00 0.00 N ATOM 105 CA ALA A 8 -6.197 2.857 -2.506 1.00 0.00 C ATOM 106 C ALA A 8 -6.164 3.649 -1.206 1.00 0.00 C ATOM 107 O ALA A 8 -6.269 4.874 -1.199 1.00 0.00 O ATOM 108 CB ALA A 8 -7.556 2.177 -2.689 1.00 0.00 C ATOM 0 H ALA A 8 -5.499 0.896 -2.518 1.00 0.00 H new ATOM 0 HA ALA A 8 -6.037 3.541 -3.339 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -8.342 2.932 -2.705 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.563 1.626 -3.629 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.732 1.488 -1.863 1.00 0.00 H new ATOM 114 N GLN A 9 -5.995 2.944 -0.096 1.00 0.00 N ATOM 115 CA GLN A 9 -5.937 3.510 1.237 1.00 0.00 C ATOM 116 C GLN A 9 -4.599 4.220 1.435 1.00 0.00 C ATOM 117 O GLN A 9 -4.504 5.133 2.246 1.00 0.00 O ATOM 118 CB GLN A 9 -6.129 2.379 2.259 1.00 0.00 C ATOM 119 CG GLN A 9 -7.621 2.029 2.414 1.00 0.00 C ATOM 120 CD GLN A 9 -7.898 1.298 3.723 1.00 0.00 C ATOM 121 OE1 GLN A 9 -7.394 1.689 4.772 1.00 0.00 O ATOM 122 NE2 GLN A 9 -8.692 0.234 3.704 1.00 0.00 N ATOM 0 H GLN A 9 -5.891 1.929 -0.103 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.728 4.247 1.376 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.575 1.496 1.940 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.720 2.681 3.223 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -8.215 2.942 2.375 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.937 1.407 1.576 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -9.104 -0.079 2.825 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -8.890 -0.270 4.568 1.00 0.00 H new ATOM 131 N CYS A 10 -3.579 3.807 0.685 1.00 0.00 N ATOM 132 CA CYS A 10 -2.175 4.109 0.890 1.00 0.00 C ATOM 133 C CYS A 10 -1.844 3.986 2.369 1.00 0.00 C ATOM 134 O CYS A 10 -1.711 4.980 3.079 1.00 0.00 O ATOM 135 CB CYS A 10 -1.703 5.441 0.306 1.00 0.00 C ATOM 136 SG CYS A 10 -2.736 6.913 0.328 1.00 0.00 S ATOM 0 H CYS A 10 -3.727 3.215 -0.132 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.614 3.369 0.319 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.778 5.699 0.821 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.446 5.253 -0.737 1.00 0.00 H new ATOM 141 N SER A 11 -1.726 2.739 2.819 1.00 0.00 N ATOM 142 CA SER A 11 -1.406 2.355 4.182 1.00 0.00 C ATOM 143 C SER A 11 -0.396 1.212 4.129 1.00 0.00 C ATOM 144 O SER A 11 -0.697 0.138 3.606 1.00 0.00 O ATOM 145 CB SER A 11 -2.679 1.912 4.907 1.00 0.00 C ATOM 146 OG SER A 11 -2.374 1.567 6.246 1.00 0.00 O ATOM 0 H SER A 11 -1.859 1.933 2.209 1.00 0.00 H new ATOM 0 HA SER A 11 -0.981 3.198 4.727 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.417 2.714 4.888 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.122 1.058 4.394 1.00 0.00 H new ATOM 0 HG SER A 11 -3.192 1.286 6.706 1.00 0.00 H new ATOM 152 N LEU A 12 0.803 1.435 4.658 1.00 0.00 N ATOM 153 CA LEU A 12 1.850 0.428 4.672 1.00 0.00 C ATOM 154 C LEU A 12 1.516 -0.687 5.658 1.00 0.00 C ATOM 155 O LEU A 12 1.785 -1.855 5.391 1.00 0.00 O ATOM 156 CB LEU A 12 3.198 1.081 4.968 1.00 0.00 C ATOM 157 CG LEU A 12 3.605 2.119 3.915 1.00 0.00 C ATOM 158 CD1 LEU A 12 4.963 2.691 4.306 1.00 0.00 C ATOM 159 CD2 LEU A 12 3.756 1.573 2.499 1.00 0.00 C ATOM 0 H LEU A 12 1.073 2.320 5.088 1.00 0.00 H new ATOM 0 HA LEU A 12 1.917 -0.034 3.687 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.156 1.561 5.946 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.965 0.309 5.024 1.00 0.00 H new ATOM 0 HG LEU A 12 2.799 2.853 3.899 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.271 3.432 3.569 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.891 3.162 5.286 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.699 1.888 4.343 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.045 2.381 1.827 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.523 0.799 2.487 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.807 1.149 2.170 1.00 0.00 H new ATOM 171 N THR A 13 0.900 -0.367 6.791 1.00 0.00 N ATOM 172 CA THR A 13 0.428 -1.401 7.696 1.00 0.00 C ATOM 173 C THR A 13 -0.541 -2.354 6.998 1.00 0.00 C ATOM 174 O THR A 13 -0.388 -3.573 7.113 1.00 0.00 O ATOM 175 CB THR A 13 -0.160 -0.723 8.937 1.00 0.00 C ATOM 176 OG1 THR A 13 0.870 0.041 9.532 1.00 0.00 O ATOM 177 CG2 THR A 13 -0.678 -1.703 9.985 1.00 0.00 C ATOM 0 H THR A 13 0.719 0.588 7.099 1.00 0.00 H new ATOM 0 HA THR A 13 1.255 -2.034 8.017 1.00 0.00 H new ATOM 0 HB THR A 13 -1.010 -0.124 8.610 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.524 0.491 10.331 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.079 -1.149 10.834 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.464 -2.319 9.550 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.139 -2.341 10.321 1.00 0.00 H new ATOM 185 N LEU A 14 -1.503 -1.822 6.244 1.00 0.00 N ATOM 186 CA LEU A 14 -2.488 -2.653 5.572 1.00 0.00 C ATOM 187 C LEU A 14 -1.813 -3.560 4.541 1.00 0.00 C ATOM 188 O LEU A 14 -2.314 -4.635 4.230 1.00 0.00 O ATOM 189 CB LEU A 14 -3.564 -1.755 4.950 1.00 0.00 C ATOM 190 CG LEU A 14 -4.989 -2.294 5.020 1.00 0.00 C ATOM 191 CD1 LEU A 14 -5.944 -1.263 4.428 1.00 0.00 C ATOM 192 CD2 LEU A 14 -5.125 -3.603 4.269 1.00 0.00 C ATOM 0 H LEU A 14 -1.617 -0.821 6.087 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.974 -3.311 6.292 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.536 -0.786 5.448 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.310 -1.584 3.904 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.235 -2.480 6.066 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.965 -1.643 4.475 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.876 -0.335 4.996 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.676 -1.073 3.389 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.153 -3.958 4.340 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.865 -3.450 3.221 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.455 -4.344 4.705 1.00 0.00 H new ATOM 204 N CYS A 15 -0.648 -3.170 4.016 1.00 0.00 N ATOM 205 CA CYS A 15 0.039 -4.000 3.034 1.00 0.00 C ATOM 206 C CYS A 15 0.339 -5.392 3.581 1.00 0.00 C ATOM 207 O CYS A 15 0.396 -6.341 2.804 1.00 0.00 O ATOM 208 CB CYS A 15 1.321 -3.350 2.506 1.00 0.00 C ATOM 209 SG CYS A 15 1.077 -2.164 1.175 1.00 0.00 S ATOM 0 H CYS A 15 -0.171 -2.300 4.252 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.649 -4.099 2.194 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.823 -2.848 3.333 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.991 -4.135 2.155 1.00 0.00 H new ATOM 214 N GLN A 16 0.504 -5.546 4.899 1.00 0.00 N ATOM 215 CA GLN A 16 0.726 -6.872 5.468 1.00 0.00 C ATOM 216 C GLN A 16 -0.434 -7.843 5.194 1.00 0.00 C ATOM 217 O GLN A 16 -0.234 -9.057 5.252 1.00 0.00 O ATOM 218 CB GLN A 16 1.017 -6.777 6.968 1.00 0.00 C ATOM 219 CG GLN A 16 2.294 -5.972 7.246 1.00 0.00 C ATOM 220 CD GLN A 16 2.708 -6.011 8.713 1.00 0.00 C ATOM 221 OE1 GLN A 16 2.159 -6.769 9.510 1.00 0.00 O ATOM 222 NE2 GLN A 16 3.683 -5.198 9.088 1.00 0.00 N ATOM 0 H GLN A 16 0.488 -4.784 5.577 1.00 0.00 H new ATOM 0 HA GLN A 16 1.600 -7.285 4.965 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.173 -6.308 7.474 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.120 -7.779 7.383 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.106 -6.364 6.633 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.138 -4.936 6.944 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.122 -4.579 8.406 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.996 -5.191 10.059 1.00 0.00 H new ATOM 231 N ASP A 17 -1.631 -7.351 4.866 1.00 0.00 N ATOM 232 CA ASP A 17 -2.758 -8.227 4.570 1.00 0.00 C ATOM 233 C ASP A 17 -2.550 -8.871 3.199 1.00 0.00 C ATOM 234 O ASP A 17 -3.061 -9.961 2.949 1.00 0.00 O ATOM 235 CB ASP A 17 -4.088 -7.454 4.546 1.00 0.00 C ATOM 236 CG ASP A 17 -4.628 -7.014 5.892 1.00 0.00 C ATOM 237 OD1 ASP A 17 -3.844 -6.616 6.783 1.00 0.00 O ATOM 238 OD2 ASP A 17 -5.857 -7.122 6.082 1.00 0.00 O ATOM 0 H ASP A 17 -1.841 -6.355 4.800 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.807 -8.982 5.355 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.959 -6.569 3.922 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.839 -8.079 4.063 1.00 0.00 H new ATOM 243 N CYS A 18 -1.809 -8.218 2.306 1.00 0.00 N ATOM 244 CA CYS A 18 -1.542 -8.727 0.966 1.00 0.00 C ATOM 245 C CYS A 18 -0.371 -9.712 0.983 1.00 0.00 C ATOM 246 O CYS A 18 0.435 -9.701 1.914 1.00 0.00 O ATOM 247 CB CYS A 18 -1.242 -7.551 0.036 1.00 0.00 C ATOM 248 SG CYS A 18 -0.961 -8.045 -1.672 1.00 0.00 S ATOM 0 H CYS A 18 -1.375 -7.315 2.495 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.420 -9.262 0.603 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.074 -6.848 0.071 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.362 -7.022 0.403 1.00 0.00 H new ATOM 253 N GLU A 19 -0.271 -10.577 -0.030 1.00 0.00 N ATOM 254 CA GLU A 19 0.874 -11.442 -0.292 1.00 0.00 C ATOM 255 C GLU A 19 2.192 -10.727 0.015 1.00 0.00 C ATOM 256 O GLU A 19 2.978 -11.169 0.857 1.00 0.00 O ATOM 257 CB GLU A 19 0.809 -11.923 -1.747 1.00 0.00 C ATOM 258 CG GLU A 19 1.845 -12.983 -2.154 1.00 0.00 C ATOM 259 CD GLU A 19 3.241 -12.453 -2.401 1.00 0.00 C ATOM 260 OE1 GLU A 19 3.480 -11.867 -3.476 1.00 0.00 O ATOM 261 OE2 GLU A 19 4.115 -12.702 -1.546 1.00 0.00 O ATOM 0 H GLU A 19 -1.017 -10.696 -0.715 1.00 0.00 H new ATOM 0 HA GLU A 19 0.835 -12.309 0.368 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.186 -12.327 -1.931 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.928 -11.058 -2.400 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.894 -13.741 -1.372 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.497 -13.481 -3.059 1.00 0.00 H new ATOM 268 N ASN A 20 2.437 -9.641 -0.712 1.00 0.00 N ATOM 269 CA ASN A 20 3.743 -9.032 -0.855 1.00 0.00 C ATOM 270 C ASN A 20 3.817 -7.703 -0.137 1.00 0.00 C ATOM 271 O ASN A 20 3.641 -6.657 -0.754 1.00 0.00 O ATOM 272 CB ASN A 20 4.107 -8.855 -2.332 1.00 0.00 C ATOM 273 CG ASN A 20 2.945 -8.441 -3.236 1.00 0.00 C ATOM 274 OD1 ASN A 20 2.474 -7.308 -3.225 1.00 0.00 O ATOM 275 ND2 ASN A 20 2.455 -9.375 -4.034 1.00 0.00 N ATOM 0 H ASN A 20 1.708 -9.151 -1.230 1.00 0.00 H new ATOM 0 HA ASN A 20 4.466 -9.706 -0.396 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.894 -8.105 -2.410 1.00 0.00 H new ATOM 0 HB3 ASN A 20 4.522 -9.792 -2.704 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.674 -9.158 -4.653 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.858 -10.312 -4.031 1.00 0.00 H new ATOM 282 N THR A 21 4.197 -7.738 1.139 1.00 0.00 N ATOM 283 CA THR A 21 4.527 -6.548 1.902 1.00 0.00 C ATOM 284 C THR A 21 5.315 -5.527 1.073 1.00 0.00 C ATOM 285 O THR A 21 4.806 -4.431 0.885 1.00 0.00 O ATOM 286 CB THR A 21 5.227 -6.918 3.217 1.00 0.00 C ATOM 287 OG1 THR A 21 5.045 -8.295 3.494 1.00 0.00 O ATOM 288 CG2 THR A 21 4.700 -6.073 4.375 1.00 0.00 C ATOM 0 H THR A 21 4.283 -8.603 1.672 1.00 0.00 H new ATOM 0 HA THR A 21 3.593 -6.051 2.166 1.00 0.00 H new ATOM 0 HB THR A 21 6.292 -6.714 3.106 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.496 -8.522 4.334 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.213 -6.356 5.294 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.881 -5.018 4.168 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.629 -6.241 4.490 1.00 0.00 H new ATOM 296 N PRO A 22 6.495 -5.844 0.511 1.00 0.00 N ATOM 297 CA PRO A 22 7.321 -4.808 -0.081 1.00 0.00 C ATOM 298 C PRO A 22 6.831 -4.351 -1.447 1.00 0.00 C ATOM 299 O PRO A 22 6.944 -3.171 -1.753 1.00 0.00 O ATOM 300 CB PRO A 22 8.724 -5.401 -0.162 1.00 0.00 C ATOM 301 CG PRO A 22 8.459 -6.898 -0.314 1.00 0.00 C ATOM 302 CD PRO A 22 7.215 -7.113 0.546 1.00 0.00 C ATOM 0 HA PRO A 22 7.289 -3.906 0.530 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.282 -5.002 -1.009 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.306 -5.183 0.734 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.284 -7.174 -1.354 1.00 0.00 H new ATOM 0 HG3 PRO A 22 9.301 -7.495 0.037 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.601 -7.924 0.153 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.485 -7.383 1.567 1.00 0.00 H new ATOM 310 N ILE A 23 6.309 -5.237 -2.296 1.00 0.00 N ATOM 311 CA ILE A 23 5.790 -4.791 -3.587 1.00 0.00 C ATOM 312 C ILE A 23 4.605 -3.852 -3.321 1.00 0.00 C ATOM 313 O ILE A 23 4.460 -2.800 -3.951 1.00 0.00 O ATOM 314 CB ILE A 23 5.423 -5.976 -4.486 1.00 0.00 C ATOM 315 CG1 ILE A 23 6.629 -6.920 -4.637 1.00 0.00 C ATOM 316 CG2 ILE A 23 4.845 -5.509 -5.828 1.00 0.00 C ATOM 317 CD1 ILE A 23 7.072 -7.243 -6.065 1.00 0.00 C ATOM 0 H ILE A 23 6.235 -6.239 -2.120 1.00 0.00 H new ATOM 0 HA ILE A 23 6.557 -4.245 -4.136 1.00 0.00 H new ATOM 0 HB ILE A 23 4.627 -6.548 -4.010 1.00 0.00 H new ATOM 0 HG12 ILE A 23 7.475 -6.479 -4.110 1.00 0.00 H new ATOM 0 HG13 ILE A 23 6.393 -7.857 -4.133 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.596 -6.377 -6.439 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.945 -4.920 -5.651 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.582 -4.898 -6.349 1.00 0.00 H new ATOM 0 HD11 ILE A 23 7.929 -7.916 -6.037 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.252 -7.722 -6.601 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.351 -6.322 -6.577 1.00 0.00 H new ATOM 329 N CYS A 24 3.768 -4.233 -2.357 1.00 0.00 N ATOM 330 CA CYS A 24 2.615 -3.449 -1.949 1.00 0.00 C ATOM 331 C CYS A 24 3.063 -2.124 -1.352 1.00 0.00 C ATOM 332 O CYS A 24 2.564 -1.069 -1.739 1.00 0.00 O ATOM 333 CB CYS A 24 1.776 -4.241 -0.955 1.00 0.00 C ATOM 334 SG CYS A 24 0.320 -3.356 -0.362 1.00 0.00 S ATOM 0 H CYS A 24 3.877 -5.103 -1.836 1.00 0.00 H new ATOM 0 HA CYS A 24 2.001 -3.234 -2.823 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.458 -5.172 -1.424 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.399 -4.510 -0.102 1.00 0.00 H new ATOM 339 N GLU A 25 4.036 -2.161 -0.439 1.00 0.00 N ATOM 340 CA GLU A 25 4.613 -0.968 0.145 1.00 0.00 C ATOM 341 C GLU A 25 5.099 -0.076 -0.991 1.00 0.00 C ATOM 342 O GLU A 25 4.797 1.110 -1.015 1.00 0.00 O ATOM 343 CB GLU A 25 5.745 -1.336 1.126 1.00 0.00 C ATOM 344 CG GLU A 25 5.248 -1.667 2.552 1.00 0.00 C ATOM 345 CD GLU A 25 6.069 -1.073 3.687 1.00 0.00 C ATOM 346 OE1 GLU A 25 7.062 -0.345 3.450 1.00 0.00 O ATOM 347 OE2 GLU A 25 5.733 -1.372 4.849 1.00 0.00 O ATOM 0 H GLU A 25 4.442 -3.029 -0.088 1.00 0.00 H new ATOM 0 HA GLU A 25 3.869 -0.425 0.728 1.00 0.00 H new ATOM 0 HB2 GLU A 25 6.290 -2.194 0.733 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.451 -0.507 1.180 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.220 -1.318 2.650 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.229 -2.751 2.669 1.00 0.00 H new ATOM 354 N LEU A 26 5.824 -0.634 -1.956 1.00 0.00 N ATOM 355 CA LEU A 26 6.327 0.123 -3.081 1.00 0.00 C ATOM 356 C LEU A 26 5.182 0.818 -3.811 1.00 0.00 C ATOM 357 O LEU A 26 5.266 2.007 -4.098 1.00 0.00 O ATOM 358 CB LEU A 26 7.179 -0.763 -3.993 1.00 0.00 C ATOM 359 CG LEU A 26 8.069 0.042 -4.954 1.00 0.00 C ATOM 360 CD1 LEU A 26 7.384 0.319 -6.297 1.00 0.00 C ATOM 361 CD2 LEU A 26 8.628 1.343 -4.360 1.00 0.00 C ATOM 0 H LEU A 26 6.075 -1.622 -1.974 1.00 0.00 H new ATOM 0 HA LEU A 26 6.987 0.911 -2.720 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.808 -1.408 -3.379 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.524 -1.414 -4.572 1.00 0.00 H new ATOM 0 HG LEU A 26 8.925 -0.610 -5.130 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.056 0.890 -6.937 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.137 -0.626 -6.781 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.471 0.890 -6.129 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.244 1.848 -5.104 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.803 1.994 -4.070 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.234 1.112 -3.484 1.00 0.00 H new ATOM 373 N ALA A 27 4.096 0.098 -4.089 1.00 0.00 N ATOM 374 CA ALA A 27 2.927 0.692 -4.723 1.00 0.00 C ATOM 375 C ALA A 27 2.381 1.863 -3.902 1.00 0.00 C ATOM 376 O ALA A 27 2.203 2.960 -4.429 1.00 0.00 O ATOM 377 CB ALA A 27 1.866 -0.381 -4.969 1.00 0.00 C ATOM 0 H ALA A 27 4.004 -0.897 -3.884 1.00 0.00 H new ATOM 0 HA ALA A 27 3.222 1.103 -5.689 1.00 0.00 H new ATOM 0 HB1 ALA A 27 0.995 0.071 -5.443 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.274 -1.154 -5.621 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.572 -0.826 -4.019 1.00 0.00 H new ATOM 383 N VAL A 28 2.128 1.639 -2.613 1.00 0.00 N ATOM 384 CA VAL A 28 1.643 2.669 -1.702 1.00 0.00 C ATOM 385 C VAL A 28 2.544 3.910 -1.750 1.00 0.00 C ATOM 386 O VAL A 28 2.077 5.049 -1.814 1.00 0.00 O ATOM 387 CB VAL A 28 1.552 2.091 -0.284 1.00 0.00 C ATOM 388 CG1 VAL A 28 1.380 3.182 0.777 1.00 0.00 C ATOM 389 CG2 VAL A 28 0.430 1.059 -0.141 1.00 0.00 C ATOM 0 H VAL A 28 2.256 0.729 -2.170 1.00 0.00 H new ATOM 0 HA VAL A 28 0.648 2.986 -2.012 1.00 0.00 H new ATOM 0 HB VAL A 28 2.504 1.588 -0.116 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.320 2.723 1.764 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.232 3.860 0.743 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.464 3.740 0.580 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.410 0.682 0.882 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.527 1.527 -0.374 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.606 0.232 -0.829 1.00 0.00 H new ATOM 399 N LYS A 29 3.854 3.684 -1.673 1.00 0.00 N ATOM 400 CA LYS A 29 4.851 4.722 -1.703 1.00 0.00 C ATOM 401 C LYS A 29 4.822 5.444 -3.045 1.00 0.00 C ATOM 402 O LYS A 29 4.981 6.662 -3.104 1.00 0.00 O ATOM 403 CB LYS A 29 6.210 4.098 -1.378 1.00 0.00 C ATOM 404 CG LYS A 29 6.225 3.536 0.052 1.00 0.00 C ATOM 405 CD LYS A 29 7.327 2.492 0.256 1.00 0.00 C ATOM 406 CE LYS A 29 8.730 3.094 0.376 1.00 0.00 C ATOM 407 NZ LYS A 29 8.856 4.044 1.502 1.00 0.00 N ATOM 0 H LYS A 29 4.249 2.747 -1.586 1.00 0.00 H new ATOM 0 HA LYS A 29 4.646 5.484 -0.951 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.429 3.301 -2.089 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.994 4.847 -1.487 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.367 4.353 0.759 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.257 3.087 0.273 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.109 1.918 1.157 1.00 0.00 H new ATOM 0 HD3 LYS A 29 7.312 1.792 -0.580 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.455 2.290 0.503 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.981 3.605 -0.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.862 4.210 1.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 8.401 4.944 1.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.394 3.647 2.345 1.00 0.00 H new ATOM 421 N GLY A 30 4.606 4.692 -4.118 1.00 0.00 N ATOM 422 CA GLY A 30 4.377 5.224 -5.439 1.00 0.00 C ATOM 423 C GLY A 30 3.224 6.221 -5.421 1.00 0.00 C ATOM 424 O GLY A 30 3.370 7.331 -5.941 1.00 0.00 O ATOM 0 H GLY A 30 4.586 3.673 -4.084 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.281 5.712 -5.803 1.00 0.00 H new ATOM 0 HA3 GLY A 30 4.152 4.412 -6.131 1.00 0.00 H new ATOM 428 N SER A 31 2.085 5.874 -4.818 1.00 0.00 N ATOM 429 CA SER A 31 0.875 6.652 -5.024 1.00 0.00 C ATOM 430 C SER A 31 0.829 7.869 -4.102 1.00 0.00 C ATOM 431 O SER A 31 0.577 8.979 -4.566 1.00 0.00 O ATOM 432 CB SER A 31 -0.353 5.758 -4.826 1.00 0.00 C ATOM 433 OG SER A 31 -0.205 4.935 -3.681 1.00 0.00 O ATOM 0 H SER A 31 1.981 5.073 -4.195 1.00 0.00 H new ATOM 0 HA SER A 31 0.874 7.029 -6.047 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.244 6.377 -4.720 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.500 5.136 -5.709 1.00 0.00 H new ATOM 0 HG SER A 31 -1.002 4.375 -3.575 1.00 0.00 H new ATOM 439 N CYS A 32 1.027 7.669 -2.798 1.00 0.00 N ATOM 440 CA CYS A 32 0.804 8.704 -1.782 1.00 0.00 C ATOM 441 C CYS A 32 2.138 9.150 -1.188 1.00 0.00 C ATOM 442 O CYS A 32 3.096 8.378 -1.229 1.00 0.00 O ATOM 443 CB CYS A 32 -0.109 8.152 -0.687 1.00 0.00 C ATOM 444 SG CYS A 32 -1.837 8.013 -1.202 1.00 0.00 S ATOM 0 H CYS A 32 1.348 6.781 -2.413 1.00 0.00 H new ATOM 0 HA CYS A 32 0.326 9.568 -2.243 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.253 7.170 -0.383 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.048 8.799 0.188 1.00 0.00 H new