USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 243 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -120:sc= 0.0567 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -164:sc= 0.716 (180deg=0.0579) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 175:sc= 1.26 (180deg=1.19) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.096 -10.013 4.803 1.00 0.00 N ATOM 2 CA GLY A 1 7.113 -9.498 3.823 1.00 0.00 C ATOM 3 C GLY A 1 7.069 -7.992 3.772 1.00 0.00 C ATOM 4 O GLY A 1 7.698 -7.304 4.575 1.00 0.00 O ATOM 0 H1 GLY A 1 8.803 -10.596 4.312 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.570 -9.215 5.271 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.606 -10.591 5.516 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.359 -9.883 2.833 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.123 -9.877 4.076 1.00 0.00 H new ATOM 10 N LEU A 2 6.334 -7.429 2.817 1.00 0.00 N ATOM 11 CA LEU A 2 5.490 -8.035 1.769 1.00 0.00 C ATOM 12 C LEU A 2 5.770 -7.385 0.392 1.00 0.00 C ATOM 13 O LEU A 2 6.098 -6.194 0.344 1.00 0.00 O ATOM 14 CB LEU A 2 4.002 -7.817 2.127 1.00 0.00 C ATOM 15 CG LEU A 2 3.449 -8.650 3.296 1.00 0.00 C ATOM 16 CD1 LEU A 2 2.044 -8.157 3.645 1.00 0.00 C ATOM 17 CD2 LEU A 2 3.364 -10.136 2.943 1.00 0.00 C ATOM 0 H LEU A 2 6.307 -6.412 2.743 1.00 0.00 H new ATOM 0 HA LEU A 2 5.720 -9.099 1.712 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.858 -6.762 2.361 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.403 -8.031 1.242 1.00 0.00 H new ATOM 0 HG LEU A 2 4.129 -8.531 4.139 1.00 0.00 H new ATOM 0 HD11 LEU A 2 1.648 -8.744 4.473 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.088 -7.107 3.933 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.394 -8.268 2.777 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.969 -10.690 3.794 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.704 -10.269 2.086 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.358 -10.509 2.697 1.00 0.00 H new ATOM 29 N PRO A 3 5.592 -8.112 -0.730 1.00 0.00 N ATOM 30 CA PRO A 3 5.595 -7.522 -2.069 1.00 0.00 C ATOM 31 C PRO A 3 4.332 -6.674 -2.285 1.00 0.00 C ATOM 32 O PRO A 3 3.277 -6.953 -1.707 1.00 0.00 O ATOM 33 CB PRO A 3 5.668 -8.712 -3.032 1.00 0.00 C ATOM 34 CG PRO A 3 4.901 -9.798 -2.281 1.00 0.00 C ATOM 35 CD PRO A 3 5.249 -9.527 -0.815 1.00 0.00 C ATOM 0 HA PRO A 3 6.434 -6.844 -2.227 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.209 -8.483 -3.994 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.698 -9.008 -3.233 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.828 -9.728 -2.459 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.211 -10.796 -2.590 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.406 -9.762 -0.165 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.084 -10.149 -0.492 1.00 0.00 H new ATOM 43 N ARG A 4 4.410 -5.655 -3.149 1.00 0.00 N ATOM 44 CA ARG A 4 3.358 -4.624 -3.314 1.00 0.00 C ATOM 45 C ARG A 4 1.980 -5.194 -3.679 1.00 0.00 C ATOM 46 O ARG A 4 0.967 -4.684 -3.203 1.00 0.00 O ATOM 47 CB ARG A 4 3.812 -3.559 -4.330 1.00 0.00 C ATOM 48 CG ARG A 4 4.997 -2.740 -3.790 1.00 0.00 C ATOM 49 CD ARG A 4 5.477 -1.616 -4.712 1.00 0.00 C ATOM 50 NE ARG A 4 6.074 -2.128 -5.966 1.00 0.00 N ATOM 51 CZ ARG A 4 7.327 -2.501 -6.164 1.00 0.00 C ATOM 52 NH1 ARG A 4 8.224 -2.469 -5.219 1.00 0.00 N ATOM 53 NH2 ARG A 4 7.709 -2.923 -7.335 1.00 0.00 N1+ ATOM 0 H ARG A 4 5.211 -5.514 -3.764 1.00 0.00 H new ATOM 0 HA ARG A 4 3.225 -4.158 -2.338 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.097 -4.043 -5.264 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.980 -2.892 -4.557 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.714 -2.307 -2.831 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.831 -3.416 -3.601 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.637 -0.964 -4.953 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.212 -1.007 -4.185 1.00 0.00 H new ATOM 0 HE ARG A 4 5.448 -2.201 -6.768 1.00 0.00 H new ATOM 0 HH11 ARG A 4 7.970 -2.147 -4.285 1.00 0.00 H new ATOM 0 HH12 ARG A 4 9.180 -2.766 -5.413 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.041 -2.967 -8.104 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.677 -3.210 -7.483 1.00 0.00 H new ATOM 67 N LYS A 5 1.938 -6.295 -4.440 1.00 0.00 N ATOM 68 CA LYS A 5 0.699 -6.996 -4.838 1.00 0.00 C ATOM 69 C LYS A 5 -0.041 -7.689 -3.680 1.00 0.00 C ATOM 70 O LYS A 5 -1.250 -7.892 -3.777 1.00 0.00 O ATOM 71 CB LYS A 5 0.998 -7.956 -6.006 1.00 0.00 C ATOM 72 CG LYS A 5 1.882 -9.159 -5.621 1.00 0.00 C ATOM 73 CD LYS A 5 2.312 -10.002 -6.832 1.00 0.00 C ATOM 74 CE LYS A 5 1.120 -10.676 -7.525 1.00 0.00 C ATOM 75 NZ LYS A 5 1.561 -11.533 -8.659 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.781 -6.737 -4.807 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.003 -6.233 -5.174 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.055 -8.326 -6.409 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.489 -7.399 -6.804 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.771 -8.798 -5.103 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.339 -9.792 -4.919 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.834 -9.366 -7.548 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.020 -10.765 -6.508 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.572 -11.281 -6.802 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.432 -9.914 -7.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.731 -11.973 -9.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.062 -10.951 -9.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.198 -12.275 -8.306 1.00 0.00 H new ATOM 89 N ILE A 6 0.656 -8.009 -2.582 1.00 0.00 N ATOM 90 CA ILE A 6 0.067 -8.544 -1.337 1.00 0.00 C ATOM 91 C ILE A 6 -0.103 -7.424 -0.301 1.00 0.00 C ATOM 92 O ILE A 6 -1.149 -7.324 0.337 1.00 0.00 O ATOM 93 CB ILE A 6 0.900 -9.724 -0.778 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.081 -10.833 -1.843 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.208 -10.295 0.476 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.951 -12.015 -1.396 1.00 0.00 C ATOM 0 H ILE A 6 1.669 -7.902 -2.528 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.922 -8.939 -1.568 1.00 0.00 H new ATOM 0 HB ILE A 6 1.890 -9.354 -0.510 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.098 -11.210 -2.126 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.523 -10.391 -2.736 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.795 -11.125 0.869 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.129 -9.516 1.234 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.789 -10.648 0.212 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.022 -12.741 -2.206 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.949 -11.657 -1.142 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.502 -12.488 -0.523 1.00 0.00 H new ATOM 108 N LEU A 7 0.882 -6.526 -0.180 1.00 0.00 N ATOM 109 CA LEU A 7 0.842 -5.369 0.722 1.00 0.00 C ATOM 110 C LEU A 7 -0.353 -4.441 0.438 1.00 0.00 C ATOM 111 O LEU A 7 -0.867 -3.807 1.354 1.00 0.00 O ATOM 112 CB LEU A 7 2.187 -4.628 0.599 1.00 0.00 C ATOM 113 CG LEU A 7 2.402 -3.457 1.578 1.00 0.00 C ATOM 114 CD1 LEU A 7 2.300 -3.874 3.046 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.796 -2.867 1.357 1.00 0.00 C ATOM 0 H LEU A 7 1.747 -6.585 -0.718 1.00 0.00 H new ATOM 0 HA LEU A 7 0.697 -5.713 1.746 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.992 -5.349 0.743 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.278 -4.247 -0.418 1.00 0.00 H new ATOM 0 HG LEU A 7 1.613 -2.733 1.376 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.461 -3.004 3.683 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.310 -4.287 3.239 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.056 -4.628 3.263 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.954 -2.038 2.047 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.549 -3.635 1.535 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.880 -2.507 0.332 1.00 0.00 H new ATOM 127 N CYS A 8 -0.865 -4.417 -0.796 1.00 0.00 N ATOM 128 CA CYS A 8 -2.074 -3.672 -1.156 1.00 0.00 C ATOM 129 C CYS A 8 -3.347 -4.171 -0.441 1.00 0.00 C ATOM 130 O CYS A 8 -4.272 -3.387 -0.208 1.00 0.00 O ATOM 131 CB CYS A 8 -2.239 -3.697 -2.676 1.00 0.00 C ATOM 132 SG CYS A 8 -3.463 -2.494 -3.242 1.00 0.00 S ATOM 0 H CYS A 8 -0.448 -4.919 -1.580 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.944 -2.646 -0.811 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.279 -3.488 -3.149 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.539 -4.696 -2.992 1.00 0.00 H new ATOM 137 N ALA A 9 -3.413 -5.443 -0.034 1.00 0.00 N ATOM 138 CA ALA A 9 -4.525 -5.960 0.772 1.00 0.00 C ATOM 139 C ALA A 9 -4.536 -5.318 2.170 1.00 0.00 C ATOM 140 O ALA A 9 -5.587 -4.914 2.668 1.00 0.00 O ATOM 141 CB ALA A 9 -4.422 -7.487 0.849 1.00 0.00 C ATOM 0 H ALA A 9 -2.701 -6.140 -0.252 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.471 -5.698 0.298 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.246 -7.878 1.447 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.472 -7.906 -0.156 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.475 -7.765 1.311 1.00 0.00 H new ATOM 147 N ILE A 10 -3.347 -5.139 2.754 1.00 0.00 N ATOM 148 CA ILE A 10 -3.131 -4.412 4.010 1.00 0.00 C ATOM 149 C ILE A 10 -3.426 -2.918 3.816 1.00 0.00 C ATOM 150 O ILE A 10 -4.106 -2.303 4.633 1.00 0.00 O ATOM 151 CB ILE A 10 -1.677 -4.612 4.505 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.163 -6.069 4.414 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.523 -4.052 5.928 1.00 0.00 C ATOM 154 CD1 ILE A 10 -1.981 -7.115 5.182 1.00 0.00 C ATOM 0 H ILE A 10 -2.483 -5.506 2.355 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.812 -4.808 4.763 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.042 -4.051 3.819 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.133 -6.359 3.364 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.137 -6.096 4.782 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.497 -4.197 6.267 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.758 -2.988 5.927 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.205 -4.573 6.600 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.531 -8.099 5.048 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.992 -6.862 6.242 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.003 -7.129 4.802 1.00 0.00 H new ATOM 166 N ALA A 11 -2.950 -2.337 2.714 1.00 0.00 N ATOM 167 CA ALA A 11 -2.998 -0.900 2.461 1.00 0.00 C ATOM 168 C ALA A 11 -4.424 -0.330 2.347 1.00 0.00 C ATOM 169 O ALA A 11 -4.666 0.765 2.855 1.00 0.00 O ATOM 170 CB ALA A 11 -2.168 -0.604 1.210 1.00 0.00 C ATOM 0 H ALA A 11 -2.512 -2.864 1.959 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.575 -0.392 3.328 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.191 0.466 1.003 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.138 -0.920 1.374 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.583 -1.147 0.361 1.00 0.00 H new ATOM 176 N LYS A 12 -5.388 -1.055 1.754 1.00 0.00 N ATOM 177 CA LYS A 12 -6.812 -0.658 1.819 1.00 0.00 C ATOM 178 C LYS A 12 -7.419 -0.937 3.195 1.00 0.00 C ATOM 179 O LYS A 12 -8.110 -0.077 3.739 1.00 0.00 O ATOM 180 CB LYS A 12 -7.668 -1.343 0.740 1.00 0.00 C ATOM 181 CG LYS A 12 -7.607 -0.656 -0.634 1.00 0.00 C ATOM 182 CD LYS A 12 -6.459 -1.098 -1.548 1.00 0.00 C ATOM 183 CE LYS A 12 -6.769 -2.377 -2.343 1.00 0.00 C ATOM 184 NZ LYS A 12 -6.786 -3.612 -1.522 1.00 0.00 N1+ ATOM 0 H LYS A 12 -5.214 -1.911 1.228 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.823 0.416 1.634 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.340 -2.377 0.633 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.705 -1.370 1.076 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.549 -0.836 -1.152 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.529 0.420 -0.478 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.229 -0.292 -2.245 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.566 -1.262 -0.944 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.738 -2.264 -2.829 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.027 -2.489 -3.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.729 -4.443 -2.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.973 -3.609 -0.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.668 -3.651 -0.972 1.00 0.00 H new ATOM 198 N LYS A 13 -7.120 -2.104 3.780 1.00 0.00 N ATOM 199 CA LYS A 13 -7.644 -2.531 5.098 1.00 0.00 C ATOM 200 C LYS A 13 -7.292 -1.546 6.227 1.00 0.00 C ATOM 201 O LYS A 13 -8.125 -1.286 7.097 1.00 0.00 O ATOM 202 CB LYS A 13 -7.143 -3.959 5.386 1.00 0.00 C ATOM 203 CG LYS A 13 -7.751 -4.574 6.658 1.00 0.00 C ATOM 204 CD LYS A 13 -7.261 -6.008 6.923 1.00 0.00 C ATOM 205 CE LYS A 13 -7.718 -6.994 5.838 1.00 0.00 C ATOM 206 NZ LYS A 13 -7.332 -8.391 6.169 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.500 -2.792 3.352 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.733 -2.533 5.061 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.378 -4.597 4.534 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.057 -3.943 5.482 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.502 -3.946 7.514 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.837 -4.577 6.570 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.172 -6.012 6.979 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.631 -6.342 7.892 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.800 -6.933 5.723 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.279 -6.712 4.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.657 -9.029 5.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.297 -8.454 6.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.771 -8.668 7.070 1.00 0.00 H new ATOM 220 N LYS A 14 -6.088 -0.963 6.184 1.00 0.00 N ATOM 221 CA LYS A 14 -5.587 0.061 7.125 1.00 0.00 C ATOM 222 C LYS A 14 -5.859 1.510 6.681 1.00 0.00 C ATOM 223 O LYS A 14 -5.637 2.433 7.465 1.00 0.00 O ATOM 224 CB LYS A 14 -4.082 -0.175 7.389 1.00 0.00 C ATOM 225 CG LYS A 14 -3.770 -1.218 8.479 1.00 0.00 C ATOM 226 CD LYS A 14 -4.338 -2.625 8.226 1.00 0.00 C ATOM 227 CE LYS A 14 -3.781 -3.667 9.209 1.00 0.00 C ATOM 228 NZ LYS A 14 -4.229 -3.432 10.610 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.404 -1.198 5.465 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.149 -0.057 8.051 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.610 -0.491 6.459 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.625 0.773 7.672 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.688 -1.295 8.586 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.159 -0.853 9.430 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.424 -2.596 8.309 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.104 -2.930 7.206 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.095 -4.662 8.894 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.692 -3.649 9.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.825 -4.162 11.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.908 -2.494 10.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.267 -3.475 10.654 1.00 0.00 H new ATOM 242 N GLY A 15 -6.317 1.735 5.443 1.00 0.00 N ATOM 243 CA GLY A 15 -6.513 3.076 4.866 1.00 0.00 C ATOM 244 C GLY A 15 -5.198 3.825 4.594 1.00 0.00 C ATOM 245 O GLY A 15 -5.147 5.055 4.670 1.00 0.00 O ATOM 0 H GLY A 15 -6.566 0.981 4.803 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.069 2.984 3.933 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.126 3.669 5.545 1.00 0.00 H new ATOM 249 N LYS A 16 -4.120 3.072 4.331 1.00 0.00 N ATOM 250 CA LYS A 16 -2.718 3.520 4.276 1.00 0.00 C ATOM 251 C LYS A 16 -2.164 3.697 2.849 1.00 0.00 C ATOM 252 O LYS A 16 -1.080 4.255 2.683 1.00 0.00 O ATOM 253 CB LYS A 16 -1.909 2.529 5.150 1.00 0.00 C ATOM 254 CG LYS A 16 -0.382 2.703 5.182 1.00 0.00 C ATOM 255 CD LYS A 16 0.086 4.087 5.668 1.00 0.00 C ATOM 256 CE LYS A 16 1.501 4.397 5.164 1.00 0.00 C ATOM 257 NZ LYS A 16 2.536 3.541 5.803 1.00 0.00 N1+ ATOM 0 H LYS A 16 -4.207 2.074 4.139 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.632 4.532 4.672 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.278 2.602 6.173 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.126 1.519 4.804 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.046 1.939 5.831 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.013 2.529 4.181 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.605 4.853 5.316 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.069 4.119 6.757 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.536 4.258 4.083 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.731 5.445 5.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.473 3.791 5.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.524 3.691 6.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.336 2.542 5.597 1.00 0.00 H new ATOM 271 N CYS A 17 -2.878 3.253 1.813 1.00 0.00 N ATOM 272 CA CYS A 17 -2.380 3.248 0.438 1.00 0.00 C ATOM 273 C CYS A 17 -2.170 4.671 -0.115 1.00 0.00 C ATOM 274 O CYS A 17 -3.126 5.417 -0.344 1.00 0.00 O ATOM 275 CB CYS A 17 -3.321 2.435 -0.458 1.00 0.00 C ATOM 276 SG CYS A 17 -2.535 2.022 -2.031 1.00 0.00 S ATOM 0 H CYS A 17 -3.825 2.884 1.906 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.399 2.773 0.442 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.615 1.520 0.056 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.232 3.004 -0.643 1.00 0.00 H new ATOM 281 N LYS A 18 -0.900 5.030 -0.337 1.00 0.00 N ATOM 282 CA LYS A 18 -0.424 6.342 -0.819 1.00 0.00 C ATOM 283 C LYS A 18 0.764 6.170 -1.770 1.00 0.00 C ATOM 284 O LYS A 18 1.349 5.086 -1.826 1.00 0.00 O ATOM 285 CB LYS A 18 -0.031 7.230 0.383 1.00 0.00 C ATOM 286 CG LYS A 18 -1.232 7.651 1.247 1.00 0.00 C ATOM 287 CD LYS A 18 -0.799 8.598 2.375 1.00 0.00 C ATOM 288 CE LYS A 18 -2.016 8.998 3.220 1.00 0.00 C ATOM 289 NZ LYS A 18 -1.641 9.933 4.312 1.00 0.00 N1+ ATOM 0 H LYS A 18 -0.130 4.380 -0.178 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.230 6.827 -1.369 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.684 6.692 1.005 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.475 8.123 0.016 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.978 8.142 0.623 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.705 6.766 1.673 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.053 8.111 3.004 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.330 9.487 1.954 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.765 9.466 2.581 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.473 8.105 3.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.488 10.182 4.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.945 9.477 4.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.228 10.796 3.904 1.00 0.00 H new ATOM 303 N GLY A 19 1.098 7.220 -2.525 1.00 0.00 N ATOM 304 CA GLY A 19 2.317 7.358 -3.342 1.00 0.00 C ATOM 305 C GLY A 19 2.811 6.065 -4.017 1.00 0.00 C ATOM 306 O GLY A 19 2.166 5.597 -4.960 1.00 0.00 O ATOM 0 H GLY A 19 0.497 8.042 -2.589 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.133 8.104 -4.115 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.116 7.745 -2.709 1.00 0.00 H new ATOM 310 N PRO A 20 3.920 5.458 -3.543 1.00 0.00 N ATOM 311 CA PRO A 20 4.552 4.286 -4.162 1.00 0.00 C ATOM 312 C PRO A 20 3.761 2.969 -4.039 1.00 0.00 C ATOM 313 O PRO A 20 4.173 1.968 -4.622 1.00 0.00 O ATOM 314 CB PRO A 20 5.930 4.184 -3.496 1.00 0.00 C ATOM 315 CG PRO A 20 5.672 4.733 -2.096 1.00 0.00 C ATOM 316 CD PRO A 20 4.682 5.863 -2.366 1.00 0.00 C ATOM 0 HA PRO A 20 4.604 4.428 -5.241 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.290 3.155 -3.467 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.680 4.769 -4.028 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.254 3.976 -1.433 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.586 5.097 -1.627 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.025 6.019 -1.510 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.203 6.804 -2.543 1.00 0.00 H new ATOM 324 N LEU A 21 2.631 2.945 -3.320 1.00 0.00 N ATOM 325 CA LEU A 21 1.658 1.842 -3.339 1.00 0.00 C ATOM 326 C LEU A 21 0.414 2.212 -4.170 1.00 0.00 C ATOM 327 O LEU A 21 -0.054 1.415 -4.984 1.00 0.00 O ATOM 328 CB LEU A 21 1.296 1.471 -1.881 1.00 0.00 C ATOM 329 CG LEU A 21 1.057 -0.023 -1.589 1.00 0.00 C ATOM 330 CD1 LEU A 21 0.124 -0.729 -2.572 1.00 0.00 C ATOM 331 CD2 LEU A 21 2.377 -0.788 -1.576 1.00 0.00 C ATOM 0 H LEU A 21 2.361 3.706 -2.696 1.00 0.00 H new ATOM 0 HA LEU A 21 2.099 0.970 -3.822 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.098 1.821 -1.231 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.397 2.021 -1.603 1.00 0.00 H new ATOM 0 HG LEU A 21 0.572 -0.030 -0.613 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.017 -1.775 -2.285 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.853 -0.247 -2.556 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.542 -0.669 -3.577 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.185 -1.841 -1.368 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.862 -0.692 -2.547 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.027 -0.378 -0.803 1.00 0.00 H new ATOM 343 N LYS A 22 -0.080 3.450 -4.032 1.00 0.00 N ATOM 344 CA LYS A 22 -1.251 3.967 -4.771 1.00 0.00 C ATOM 345 C LYS A 22 -1.014 3.958 -6.284 1.00 0.00 C ATOM 346 O LYS A 22 -1.892 3.530 -7.027 1.00 0.00 O ATOM 347 CB LYS A 22 -1.593 5.372 -4.250 1.00 0.00 C ATOM 348 CG LYS A 22 -2.811 6.008 -4.941 1.00 0.00 C ATOM 349 CD LYS A 22 -3.135 7.364 -4.296 1.00 0.00 C ATOM 350 CE LYS A 22 -4.257 8.118 -5.025 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.605 7.574 -4.719 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.326 4.135 -3.395 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.103 3.310 -4.596 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.783 5.316 -3.178 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.728 6.021 -4.387 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.608 6.141 -6.004 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.672 5.344 -4.862 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.425 7.207 -3.257 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.236 7.980 -4.286 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.223 9.171 -4.746 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.085 8.067 -6.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.330 8.170 -5.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.679 6.603 -5.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.751 7.568 -3.689 1.00 0.00 H new ATOM 365 N LEU A 23 0.182 4.339 -6.733 1.00 0.00 N ATOM 366 CA LEU A 23 0.593 4.303 -8.145 1.00 0.00 C ATOM 367 C LEU A 23 0.732 2.868 -8.702 1.00 0.00 C ATOM 368 O LEU A 23 0.564 2.645 -9.901 1.00 0.00 O ATOM 369 CB LEU A 23 1.916 5.091 -8.250 1.00 0.00 C ATOM 370 CG LEU A 23 2.488 5.264 -9.671 1.00 0.00 C ATOM 371 CD1 LEU A 23 1.538 6.025 -10.599 1.00 0.00 C ATOM 372 CD2 LEU A 23 3.803 6.041 -9.598 1.00 0.00 C ATOM 0 H LEU A 23 0.912 4.690 -6.114 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.181 4.759 -8.761 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.762 6.080 -7.819 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.665 4.589 -7.637 1.00 0.00 H new ATOM 0 HG LEU A 23 2.636 4.264 -10.078 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.991 6.118 -11.586 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.597 5.482 -10.681 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.349 7.018 -10.191 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.209 6.164 -10.602 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.622 7.021 -9.157 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.516 5.492 -8.983 1.00 0.00 H new ATOM 384 N VAL A 24 1.021 1.893 -7.833 1.00 0.00 N ATOM 385 CA VAL A 24 1.304 0.485 -8.183 1.00 0.00 C ATOM 386 C VAL A 24 0.035 -0.375 -8.218 1.00 0.00 C ATOM 387 O VAL A 24 -0.077 -1.277 -9.049 1.00 0.00 O ATOM 388 CB VAL A 24 2.348 -0.074 -7.190 1.00 0.00 C ATOM 389 CG1 VAL A 24 2.613 -1.581 -7.300 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.677 0.654 -7.410 1.00 0.00 C ATOM 0 H VAL A 24 1.067 2.063 -6.828 1.00 0.00 H new ATOM 0 HA VAL A 24 1.710 0.450 -9.194 1.00 0.00 H new ATOM 0 HB VAL A 24 1.926 0.094 -6.199 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.359 -1.874 -6.562 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.688 -2.127 -7.117 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.980 -1.814 -8.299 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.423 0.268 -6.715 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.016 0.491 -8.433 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.540 1.722 -7.239 1.00 0.00 H new ATOM 400 N CYS A 25 -0.931 -0.082 -7.344 1.00 0.00 N ATOM 401 CA CYS A 25 -2.152 -0.872 -7.143 1.00 0.00 C ATOM 402 C CYS A 25 -3.441 -0.139 -7.579 1.00 0.00 C ATOM 403 O CYS A 25 -4.513 -0.742 -7.666 1.00 0.00 O ATOM 404 CB CYS A 25 -2.190 -1.269 -5.666 1.00 0.00 C ATOM 405 SG CYS A 25 -3.383 -2.570 -5.263 1.00 0.00 S ATOM 0 H CYS A 25 -0.885 0.737 -6.737 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.120 -1.754 -7.783 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.196 -1.601 -5.367 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.422 -0.385 -5.072 1.00 0.00 H new ATOM 410 N LYS A 26 -3.334 1.165 -7.873 1.00 0.00 N ATOM 411 CA LYS A 26 -4.431 2.086 -8.220 1.00 0.00 C ATOM 412 C LYS A 26 -5.513 2.156 -7.131 1.00 0.00 C ATOM 413 O LYS A 26 -6.688 1.851 -7.358 1.00 0.00 O ATOM 414 CB LYS A 26 -4.906 1.829 -9.666 1.00 0.00 C ATOM 415 CG LYS A 26 -5.128 3.145 -10.426 1.00 0.00 C ATOM 416 CD LYS A 26 -6.328 3.994 -9.967 1.00 0.00 C ATOM 417 CE LYS A 26 -7.691 3.295 -10.095 1.00 0.00 C ATOM 418 NZ LYS A 26 -8.077 3.051 -11.511 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.428 1.634 -7.876 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.063 3.112 -8.230 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.167 1.224 -10.191 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.833 1.256 -9.649 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.225 3.750 -10.338 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.255 2.914 -11.484 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.177 4.280 -8.926 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.350 4.914 -10.551 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.660 2.345 -9.562 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.455 3.905 -9.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.003 2.578 -11.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.135 3.958 -12.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.364 2.446 -11.966 1.00 0.00 H new ATOM 432 N CYS A 27 -5.075 2.548 -5.933 1.00 0.00 N ATOM 433 CA CYS A 27 -5.915 2.715 -4.739 1.00 0.00 C ATOM 434 C CYS A 27 -6.837 3.948 -4.842 1.00 0.00 C ATOM 435 O CYS A 27 -8.012 3.860 -4.418 1.00 0.00 O ATOM 436 CB CYS A 27 -5.019 2.768 -3.491 1.00 0.00 C ATOM 437 SG CYS A 27 -4.036 1.284 -3.175 1.00 0.00 S ATOM 438 OXT CYS A 27 -6.371 5.007 -5.324 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.094 2.766 -5.759 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.580 1.855 -4.658 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.342 3.617 -3.587 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.648 2.958 -2.621 1.00 0.00 H new TER 443 CYS A 27