USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 170 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 NoAdj-H: A 10 ASNHD21 : A 10 ASN ND2 : A 6 LYS CE :(H bumps) USER MOD Single : A 1 GLU N :NH3+ -173:sc= 0 (180deg=-0.0666) USER MOD Single : A 2 MET CE :methyl -156:sc= -0.0435 (180deg=-0.473) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.0298 K(o=-0.03,f=-1.5!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0213) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 3.334 0.476 5.434 1.00 0.00 N ATOM 2 CA GLU A 1 2.943 -0.521 6.469 1.00 0.00 C ATOM 3 C GLU A 1 3.736 -0.319 7.729 1.00 0.00 C ATOM 4 O GLU A 1 3.202 -0.422 8.833 1.00 0.00 O ATOM 5 CB GLU A 1 3.198 -1.950 5.947 1.00 0.00 C ATOM 6 CG GLU A 1 2.684 -3.036 6.909 1.00 0.00 C ATOM 7 CD GLU A 1 2.946 -4.402 6.289 1.00 0.00 C ATOM 8 OE1 GLU A 1 4.141 -4.734 6.072 1.00 0.00 O ATOM 9 OE2 GLU A 1 1.953 -5.129 6.025 1.00 0.00 O ATOM 0 H1 GLU A 1 2.695 0.397 4.617 1.00 0.00 H new ATOM 0 H2 GLU A 1 3.269 1.434 5.833 1.00 0.00 H new ATOM 0 H3 GLU A 1 4.311 0.294 5.128 1.00 0.00 H new ATOM 0 HA GLU A 1 1.883 -0.385 6.685 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.713 -2.070 4.978 1.00 0.00 H new ATOM 0 HB3 GLU A 1 4.267 -2.088 5.788 1.00 0.00 H new ATOM 0 HG2 GLU A 1 3.187 -2.956 7.873 1.00 0.00 H new ATOM 0 HG3 GLU A 1 1.618 -2.903 7.094 1.00 0.00 H new ATOM 18 N MET A 2 5.047 -0.025 7.585 1.00 0.00 N ATOM 19 CA MET A 2 5.884 0.181 8.738 1.00 0.00 C ATOM 20 C MET A 2 6.605 1.476 8.528 1.00 0.00 C ATOM 21 O MET A 2 7.004 1.805 7.412 1.00 0.00 O ATOM 22 CB MET A 2 6.933 -0.932 8.931 1.00 0.00 C ATOM 23 CG MET A 2 6.302 -2.280 9.293 1.00 0.00 C ATOM 24 SD MET A 2 7.531 -3.537 9.760 1.00 0.00 S ATOM 25 CE MET A 2 8.170 -3.776 8.076 1.00 0.00 C ATOM 0 H MET A 2 5.522 0.069 6.687 1.00 0.00 H new ATOM 0 HA MET A 2 5.252 0.181 9.626 1.00 0.00 H new ATOM 0 HB2 MET A 2 7.514 -1.041 8.015 1.00 0.00 H new ATOM 0 HB3 MET A 2 7.629 -0.638 9.717 1.00 0.00 H new ATOM 0 HG2 MET A 2 5.604 -2.138 10.118 1.00 0.00 H new ATOM 0 HG3 MET A 2 5.723 -2.644 8.444 1.00 0.00 H new ATOM 0 HE1 MET A 2 8.622 -4.765 7.995 1.00 0.00 H new ATOM 0 HE2 MET A 2 7.352 -3.691 7.361 1.00 0.00 H new ATOM 0 HE3 MET A 2 8.920 -3.016 7.860 1.00 0.00 H new ATOM 35 N ARG A 3 6.801 2.245 9.624 1.00 0.00 N ATOM 36 CA ARG A 3 7.488 3.519 9.514 1.00 0.00 C ATOM 37 C ARG A 3 8.965 3.261 9.517 1.00 0.00 C ATOM 38 O ARG A 3 9.756 4.137 9.195 1.00 0.00 O ATOM 39 CB ARG A 3 7.181 4.517 10.651 1.00 0.00 C ATOM 40 CG ARG A 3 7.876 5.871 10.439 1.00 0.00 C ATOM 41 CD ARG A 3 7.396 6.948 11.418 1.00 0.00 C ATOM 42 NE ARG A 3 8.178 8.194 11.162 1.00 0.00 N ATOM 43 CZ ARG A 3 7.842 9.361 11.786 1.00 0.00 C ATOM 44 NH1 ARG A 3 6.791 9.397 12.655 1.00 0.00 N ATOM 45 NH2 ARG A 3 8.563 10.494 11.539 1.00 0.00 N ATOM 0 H ARG A 3 6.496 2.000 10.566 1.00 0.00 H new ATOM 0 HA ARG A 3 7.133 3.976 8.590 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.104 4.670 10.717 1.00 0.00 H new ATOM 0 HB3 ARG A 3 7.501 4.091 11.602 1.00 0.00 H new ATOM 0 HG2 ARG A 3 8.953 5.742 10.548 1.00 0.00 H new ATOM 0 HG3 ARG A 3 7.697 6.209 9.418 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.330 7.134 11.285 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.536 6.616 12.447 1.00 0.00 H new ATOM 0 HE ARG A 3 8.968 8.173 10.517 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.253 8.550 12.840 1.00 0.00 H new ATOM 0 HH12 ARG A 3 6.543 10.271 13.119 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.350 10.467 10.890 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.315 11.368 12.003 1.00 0.00 H new ATOM 59 N LEU A 4 9.384 2.035 9.880 1.00 0.00 N ATOM 60 CA LEU A 4 10.794 1.729 9.904 1.00 0.00 C ATOM 61 C LEU A 4 11.352 1.954 8.528 1.00 0.00 C ATOM 62 O LEU A 4 12.478 2.435 8.380 1.00 0.00 O ATOM 63 CB LEU A 4 11.120 0.290 10.334 1.00 0.00 C ATOM 64 CG LEU A 4 12.633 0.022 10.320 1.00 0.00 C ATOM 65 CD1 LEU A 4 13.376 1.049 11.189 1.00 0.00 C ATOM 66 CD2 LEU A 4 12.951 -1.416 10.754 1.00 0.00 C ATOM 0 H LEU A 4 8.769 1.268 10.152 1.00 0.00 H new ATOM 0 HA LEU A 4 11.243 2.385 10.650 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.728 0.112 11.335 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.620 -0.412 9.666 1.00 0.00 H new ATOM 0 HG LEU A 4 12.985 0.134 9.294 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.446 0.840 11.165 1.00 0.00 H new ATOM 0 HD12 LEU A 4 13.193 2.052 10.803 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.017 0.984 12.216 1.00 0.00 H new ATOM 0 HD21 LEU A 4 14.030 -1.572 10.733 1.00 0.00 H new ATOM 0 HD22 LEU A 4 12.580 -1.581 11.766 1.00 0.00 H new ATOM 0 HD23 LEU A 4 12.470 -2.117 10.072 1.00 0.00 H new ATOM 78 N SER A 5 10.581 1.598 7.476 1.00 0.00 N ATOM 79 CA SER A 5 11.043 1.815 6.127 1.00 0.00 C ATOM 80 C SER A 5 10.859 3.279 5.828 1.00 0.00 C ATOM 81 O SER A 5 10.114 3.654 4.928 1.00 0.00 O ATOM 82 CB SER A 5 10.257 1.011 5.073 1.00 0.00 C ATOM 83 OG SER A 5 10.451 -0.384 5.279 1.00 0.00 O ATOM 0 H SER A 5 9.659 1.170 7.552 1.00 0.00 H new ATOM 0 HA SER A 5 12.081 1.488 6.069 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.196 1.252 5.137 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.587 1.288 4.072 1.00 0.00 H new ATOM 0 HG SER A 5 9.947 -0.887 4.606 1.00 0.00 H new ATOM 89 N LYS A 6 11.549 4.136 6.614 1.00 0.00 N ATOM 90 CA LYS A 6 11.451 5.563 6.439 1.00 0.00 C ATOM 91 C LYS A 6 12.817 6.108 6.306 1.00 0.00 C ATOM 92 O LYS A 6 13.101 6.913 5.438 1.00 0.00 O ATOM 93 CB LYS A 6 10.866 6.294 7.652 1.00 0.00 C ATOM 94 CG LYS A 6 10.982 7.823 7.507 1.00 0.00 C ATOM 95 CD LYS A 6 12.062 8.460 8.390 1.00 0.00 C ATOM 96 CE LYS A 6 12.455 9.866 7.900 1.00 0.00 C ATOM 0 H LYS A 6 12.172 3.844 7.367 1.00 0.00 H new ATOM 0 HA LYS A 6 10.807 5.715 5.572 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.818 6.018 7.772 1.00 0.00 H new ATOM 0 HB3 LYS A 6 11.386 5.974 8.555 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.193 8.062 6.465 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.019 8.273 7.749 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.700 8.522 9.416 1.00 0.00 H new ATOM 0 HD3 LYS A 6 12.945 7.820 8.401 1.00 0.00 H new ATOM 107 N PHE A 7 13.695 5.679 7.207 1.00 0.00 N ATOM 108 CA PHE A 7 15.033 6.165 7.240 1.00 0.00 C ATOM 109 C PHE A 7 15.690 5.975 5.903 1.00 0.00 C ATOM 110 O PHE A 7 16.421 6.852 5.447 1.00 0.00 O ATOM 111 CB PHE A 7 15.810 5.408 8.290 1.00 0.00 C ATOM 112 CG PHE A 7 15.207 5.533 9.620 1.00 0.00 C ATOM 113 CD1 PHE A 7 14.410 4.523 10.092 1.00 0.00 C ATOM 114 CD2 PHE A 7 15.406 6.658 10.379 1.00 0.00 C ATOM 115 CE1 PHE A 7 13.822 4.630 11.308 1.00 0.00 C ATOM 116 CE2 PHE A 7 14.809 6.764 11.599 1.00 0.00 C ATOM 117 CZ PHE A 7 14.019 5.746 12.055 1.00 0.00 C ATOM 0 H PHE A 7 13.481 4.986 7.925 1.00 0.00 H new ATOM 0 HA PHE A 7 15.019 7.228 7.479 1.00 0.00 H new ATOM 0 HB2 PHE A 7 15.861 4.355 8.013 1.00 0.00 H new ATOM 0 HB3 PHE A 7 16.834 5.780 8.321 1.00 0.00 H new ATOM 0 HD1 PHE A 7 14.250 3.639 9.493 1.00 0.00 H new ATOM 0 HD2 PHE A 7 16.033 7.456 10.011 1.00 0.00 H new ATOM 0 HE1 PHE A 7 13.199 3.831 11.681 1.00 0.00 H new ATOM 0 HE2 PHE A 7 14.959 7.647 12.202 1.00 0.00 H new ATOM 0 HZ PHE A 7 13.546 5.831 13.022 1.00 0.00 H new ATOM 127 N PHE A 8 15.449 4.830 5.225 1.00 0.00 N ATOM 128 CA PHE A 8 16.056 4.649 3.933 1.00 0.00 C ATOM 129 C PHE A 8 15.131 5.203 2.895 1.00 0.00 C ATOM 130 O PHE A 8 15.554 5.509 1.792 1.00 0.00 O ATOM 131 CB PHE A 8 16.411 3.199 3.566 1.00 0.00 C ATOM 132 CG PHE A 8 15.687 2.177 4.357 1.00 0.00 C ATOM 133 CD1 PHE A 8 14.599 1.523 3.832 1.00 0.00 C ATOM 134 CD2 PHE A 8 16.107 1.875 5.629 1.00 0.00 C ATOM 135 CE1 PHE A 8 13.940 0.578 4.573 1.00 0.00 C ATOM 136 CE2 PHE A 8 15.451 0.935 6.369 1.00 0.00 C ATOM 137 CZ PHE A 8 14.366 0.283 5.843 1.00 0.00 C ATOM 0 H PHE A 8 14.862 4.062 5.551 1.00 0.00 H new ATOM 0 HA PHE A 8 17.009 5.176 3.974 1.00 0.00 H new ATOM 0 HB2 PHE A 8 16.198 3.041 2.509 1.00 0.00 H new ATOM 0 HB3 PHE A 8 17.483 3.054 3.701 1.00 0.00 H new ATOM 0 HD1 PHE A 8 14.262 1.755 2.832 1.00 0.00 H new ATOM 0 HD2 PHE A 8 16.963 2.385 6.047 1.00 0.00 H new ATOM 0 HE1 PHE A 8 13.085 0.065 4.157 1.00 0.00 H new ATOM 0 HE2 PHE A 8 15.787 0.705 7.369 1.00 0.00 H new ATOM 0 HZ PHE A 8 13.847 -0.462 6.428 1.00 0.00 H new ATOM 147 N ARG A 9 13.828 5.334 3.226 1.00 0.00 N ATOM 148 CA ARG A 9 12.877 5.896 2.296 1.00 0.00 C ATOM 149 C ARG A 9 13.237 7.341 2.096 1.00 0.00 C ATOM 150 O ARG A 9 13.135 7.881 0.995 1.00 0.00 O ATOM 151 CB ARG A 9 11.437 5.833 2.806 1.00 0.00 C ATOM 152 CG ARG A 9 10.427 6.142 1.712 1.00 0.00 C ATOM 153 CD ARG A 9 9.363 5.053 1.607 1.00 0.00 C ATOM 154 NE ARG A 9 8.329 5.287 2.662 1.00 0.00 N ATOM 155 CZ ARG A 9 7.266 6.116 2.427 1.00 0.00 C ATOM 156 NH1 ARG A 9 7.137 6.747 1.224 1.00 0.00 N ATOM 157 NH2 ARG A 9 6.333 6.311 3.402 1.00 0.00 N ATOM 0 H ARG A 9 13.433 5.056 4.124 1.00 0.00 H new ATOM 0 HA ARG A 9 12.925 5.316 1.374 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.240 4.840 3.211 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.312 6.542 3.625 1.00 0.00 H new ATOM 0 HG2 ARG A 9 9.949 7.100 1.917 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.943 6.241 0.757 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.904 5.068 0.619 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.816 4.070 1.734 1.00 0.00 H new ATOM 0 HE ARG A 9 8.417 4.824 3.566 1.00 0.00 H new ATOM 0 HH11 ARG A 9 7.835 6.602 0.495 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.343 7.364 1.054 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.429 5.840 4.302 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.539 6.928 3.232 1.00 0.00 H new ATOM 171 N ASN A 10 13.660 7.991 3.202 1.00 0.00 N ATOM 172 CA ASN A 10 14.053 9.375 3.181 1.00 0.00 C ATOM 173 C ASN A 10 15.216 9.500 2.233 1.00 0.00 C ATOM 174 O ASN A 10 15.332 10.489 1.512 1.00 0.00 O ATOM 175 CB ASN A 10 14.481 9.882 4.579 1.00 0.00 C ATOM 176 CG ASN A 10 13.296 9.996 5.544 1.00 0.00 C ATOM 177 OD1 ASN A 10 12.176 10.289 5.128 1.00 0.00 O ATOM 178 ND2 ASN A 10 13.546 9.738 6.870 1.00 0.00 N ATOM 0 H ASN A 10 13.731 7.553 4.121 1.00 0.00 H new ATOM 0 HA ASN A 10 13.203 9.979 2.865 1.00 0.00 H new ATOM 0 HB2 ASN A 10 15.224 9.203 4.998 1.00 0.00 H new ATOM 0 HB3 ASN A 10 14.960 10.856 4.479 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.490 9.498 7.174 1.00 0.00 H new ATOM 184 N PHE A 11 16.121 8.491 2.233 1.00 0.00 N ATOM 185 CA PHE A 11 17.244 8.515 1.326 1.00 0.00 C ATOM 186 C PHE A 11 16.706 8.252 -0.056 1.00 0.00 C ATOM 187 O PHE A 11 16.819 9.095 -0.940 1.00 0.00 O ATOM 188 CB PHE A 11 18.309 7.440 1.648 1.00 0.00 C ATOM 189 CG PHE A 11 19.273 7.870 2.703 1.00 0.00 C ATOM 190 CD1 PHE A 11 19.294 7.255 3.937 1.00 0.00 C ATOM 191 CD2 PHE A 11 20.155 8.898 2.454 1.00 0.00 C ATOM 192 CE1 PHE A 11 20.184 7.663 4.903 1.00 0.00 C ATOM 193 CE2 PHE A 11 21.043 9.305 3.418 1.00 0.00 C ATOM 194 CZ PHE A 11 21.059 8.688 4.644 1.00 0.00 C ATOM 0 H PHE A 11 16.079 7.676 2.845 1.00 0.00 H new ATOM 0 HA PHE A 11 17.733 9.485 1.415 1.00 0.00 H new ATOM 0 HB2 PHE A 11 17.809 6.527 1.971 1.00 0.00 H new ATOM 0 HB3 PHE A 11 18.859 7.198 0.739 1.00 0.00 H new ATOM 0 HD1 PHE A 11 18.607 6.448 4.146 1.00 0.00 H new ATOM 0 HD2 PHE A 11 20.148 9.388 1.492 1.00 0.00 H new ATOM 0 HE1 PHE A 11 20.194 7.176 5.867 1.00 0.00 H new ATOM 0 HE2 PHE A 11 21.730 10.112 3.212 1.00 0.00 H new ATOM 0 HZ PHE A 11 21.758 9.008 5.402 1.00 0.00 H new ATOM 204 N ILE A 12 16.092 7.055 -0.238 1.00 0.00 N ATOM 205 CA ILE A 12 15.495 6.656 -1.497 1.00 0.00 C ATOM 206 C ILE A 12 15.099 5.218 -1.320 1.00 0.00 C ATOM 207 O ILE A 12 15.876 4.406 -0.820 1.00 0.00 O ATOM 208 CB ILE A 12 16.381 6.707 -2.733 1.00 0.00 C ATOM 209 CG1 ILE A 12 17.861 6.397 -2.406 1.00 0.00 C ATOM 210 CG2 ILE A 12 16.203 8.076 -3.419 1.00 0.00 C ATOM 211 CD1 ILE A 12 18.275 5.015 -2.909 1.00 0.00 C ATOM 0 H ILE A 12 16.008 6.353 0.497 1.00 0.00 H new ATOM 0 HA ILE A 12 14.693 7.368 -1.688 1.00 0.00 H new ATOM 0 HB ILE A 12 16.071 5.924 -3.425 1.00 0.00 H new ATOM 0 HG12 ILE A 12 18.500 7.155 -2.859 1.00 0.00 H new ATOM 0 HG13 ILE A 12 18.015 6.453 -1.328 1.00 0.00 H new ATOM 0 HG21 ILE A 12 16.834 8.123 -4.307 1.00 0.00 H new ATOM 0 HG22 ILE A 12 15.160 8.205 -3.708 1.00 0.00 H new ATOM 0 HG23 ILE A 12 16.489 8.869 -2.728 1.00 0.00 H new ATOM 0 HD11 ILE A 12 19.321 4.835 -2.660 1.00 0.00 H new ATOM 0 HD12 ILE A 12 17.654 4.255 -2.436 1.00 0.00 H new ATOM 0 HD13 ILE A 12 18.146 4.968 -3.990 1.00 0.00 H new ATOM 223 N LEU A 13 13.868 4.865 -1.735 1.00 0.00 N ATOM 224 CA LEU A 13 13.421 3.508 -1.611 1.00 0.00 C ATOM 225 C LEU A 13 12.753 3.160 -2.903 1.00 0.00 C ATOM 226 O LEU A 13 11.830 3.842 -3.344 1.00 0.00 O ATOM 227 CB LEU A 13 12.417 3.300 -0.460 1.00 0.00 C ATOM 228 CG LEU A 13 11.947 1.843 -0.325 1.00 0.00 C ATOM 229 CD1 LEU A 13 13.133 0.904 -0.053 1.00 0.00 C ATOM 230 CD2 LEU A 13 10.872 1.710 0.763 1.00 0.00 C ATOM 0 H LEU A 13 13.191 5.505 -2.150 1.00 0.00 H new ATOM 0 HA LEU A 13 14.280 2.876 -1.388 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.877 3.615 0.477 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.551 3.941 -0.621 1.00 0.00 H new ATOM 0 HG LEU A 13 11.499 1.545 -1.273 1.00 0.00 H new ATOM 0 HD11 LEU A 13 12.772 -0.121 0.038 1.00 0.00 H new ATOM 0 HD12 LEU A 13 13.843 0.967 -0.877 1.00 0.00 H new ATOM 0 HD13 LEU A 13 13.626 1.199 0.873 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.557 0.669 0.838 1.00 0.00 H new ATOM 0 HD22 LEU A 13 11.281 2.035 1.720 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.014 2.331 0.505 1.00 0.00 H new ATOM 242 N GLN A 14 13.222 2.072 -3.548 1.00 0.00 N ATOM 243 CA GLN A 14 12.653 1.654 -4.797 1.00 0.00 C ATOM 244 C GLN A 14 12.516 0.177 -4.700 1.00 0.00 C ATOM 245 O GLN A 14 12.626 -0.547 -5.689 1.00 0.00 O ATOM 246 CB GLN A 14 13.535 1.992 -6.014 1.00 0.00 C ATOM 247 CG GLN A 14 13.592 3.499 -6.272 1.00 0.00 C ATOM 248 CD GLN A 14 14.630 3.775 -7.354 1.00 0.00 C ATOM 249 OE1 GLN A 14 15.605 3.046 -7.500 1.00 0.00 O ATOM 250 NE2 GLN A 14 14.419 4.862 -8.136 1.00 0.00 N ATOM 0 H GLN A 14 13.986 1.488 -3.210 1.00 0.00 H new ATOM 0 HA GLN A 14 11.708 2.174 -4.954 1.00 0.00 H new ATOM 0 HB2 GLN A 14 14.544 1.613 -5.849 1.00 0.00 H new ATOM 0 HB3 GLN A 14 13.145 1.486 -6.897 1.00 0.00 H new ATOM 0 HG2 GLN A 14 12.614 3.865 -6.585 1.00 0.00 H new ATOM 0 HG3 GLN A 14 13.852 4.029 -5.356 1.00 0.00 H new ATOM 0 HE21 GLN A 14 13.596 5.446 -7.986 1.00 0.00 H new ATOM 0 HE22 GLN A 14 15.083 5.096 -8.874 1.00 0.00 H new ATOM 259 N ARG A 15 12.267 -0.301 -3.467 1.00 0.00 N ATOM 260 CA ARG A 15 12.132 -1.711 -3.244 1.00 0.00 C ATOM 261 C ARG A 15 10.729 -2.102 -3.613 1.00 0.00 C ATOM 262 O ARG A 15 9.904 -2.406 -2.751 1.00 0.00 O ATOM 263 CB ARG A 15 12.384 -2.129 -1.780 1.00 0.00 C ATOM 264 CG ARG A 15 13.875 -2.258 -1.452 1.00 0.00 C ATOM 265 CD ARG A 15 14.491 -3.556 -1.987 1.00 0.00 C ATOM 266 NE ARG A 15 13.938 -4.701 -1.203 1.00 0.00 N ATOM 267 CZ ARG A 15 14.250 -5.987 -1.546 1.00 0.00 C ATOM 268 NH1 ARG A 15 15.072 -6.232 -2.607 1.00 0.00 N ATOM 269 NH2 ARG A 15 13.739 -7.025 -0.823 1.00 0.00 N ATOM 0 H ARG A 15 12.160 0.278 -2.634 1.00 0.00 H new ATOM 0 HA ARG A 15 12.884 -2.214 -3.853 1.00 0.00 H new ATOM 0 HB2 ARG A 15 11.931 -1.395 -1.113 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.890 -3.081 -1.588 1.00 0.00 H new ATOM 0 HG2 ARG A 15 14.410 -1.407 -1.873 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.010 -2.216 -0.371 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.262 -3.676 -3.046 1.00 0.00 H new ATOM 0 HD3 ARG A 15 15.577 -3.525 -1.898 1.00 0.00 H new ATOM 0 HE ARG A 15 13.325 -4.522 -0.408 1.00 0.00 H new ATOM 0 HH11 ARG A 15 15.455 -5.455 -3.146 1.00 0.00 H new ATOM 0 HH12 ARG A 15 15.304 -7.192 -2.862 1.00 0.00 H new ATOM 0 HH21 ARG A 15 13.126 -6.840 -0.029 1.00 0.00 H new ATOM 0 HH22 ARG A 15 13.970 -7.986 -1.077 1.00 0.00 H new ATOM 283 N LYS A 16 10.428 -2.104 -4.928 1.00 0.00 N ATOM 284 CA LYS A 16 9.111 -2.469 -5.378 1.00 0.00 C ATOM 285 C LYS A 16 9.107 -3.954 -5.587 1.00 0.00 C ATOM 286 O LYS A 16 9.306 -4.442 -6.698 1.00 0.00 O ATOM 287 CB LYS A 16 8.714 -1.793 -6.708 1.00 0.00 C ATOM 288 CG LYS A 16 8.788 -0.262 -6.646 1.00 0.00 C ATOM 289 CD LYS A 16 7.814 0.340 -5.629 1.00 0.00 C ATOM 290 CE LYS A 16 7.858 1.868 -5.612 1.00 0.00 C ATOM 291 NZ LYS A 16 6.908 2.398 -4.609 1.00 0.00 N ATOM 0 H LYS A 16 11.083 -1.858 -5.670 1.00 0.00 H new ATOM 0 HA LYS A 16 8.394 -2.142 -4.625 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.370 -2.151 -7.502 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.700 -2.092 -6.973 1.00 0.00 H new ATOM 0 HG2 LYS A 16 9.804 0.038 -6.390 1.00 0.00 H new ATOM 0 HG3 LYS A 16 8.574 0.148 -7.633 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.801 0.011 -5.862 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.051 -0.038 -4.635 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.868 2.207 -5.381 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.609 2.257 -6.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.948 3.437 -4.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.944 2.089 -4.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.163 2.041 -3.666 1.00 0.00 H new ATOM 305 N LYS A 17 8.875 -4.710 -4.495 1.00 0.00 N ATOM 306 CA LYS A 17 8.848 -6.149 -4.587 1.00 0.00 C ATOM 307 C LYS A 17 7.416 -6.606 -4.288 1.00 0.00 C ATOM 308 O LYS A 17 6.873 -6.201 -3.223 1.00 0.00 O ATOM 309 CB LYS A 17 9.795 -6.833 -3.578 1.00 0.00 C ATOM 310 CG LYS A 17 11.237 -6.914 -4.088 1.00 0.00 C ATOM 311 CD LYS A 17 11.471 -8.125 -4.997 1.00 0.00 C ATOM 312 CE LYS A 17 12.923 -8.236 -5.470 1.00 0.00 C ATOM 313 NZ LYS A 17 13.235 -7.160 -6.435 1.00 0.00 N ATOM 314 OXT LYS A 17 6.850 -7.365 -5.120 1.00 0.00 O ATOM 0 H LYS A 17 8.708 -4.337 -3.560 1.00 0.00 H new ATOM 0 HA LYS A 17 9.179 -6.430 -5.587 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.776 -6.283 -2.637 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.431 -7.838 -3.367 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.477 -6.002 -4.634 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.917 -6.965 -3.238 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.197 -9.034 -4.462 1.00 0.00 H new ATOM 0 HD3 LYS A 17 10.815 -8.055 -5.865 1.00 0.00 H new ATOM 0 HE2 LYS A 17 13.596 -8.173 -4.615 1.00 0.00 H new ATOM 0 HE3 LYS A 17 13.088 -9.208 -5.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 14.201 -7.288 -6.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.560 -7.197 -7.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 13.163 -6.237 -5.961 1.00 0.00 H new TER 328 LYS A 17