USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 168 hydrogens (8 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 6 ORN H2 : A 6 ORN N : A 5 SER C :(H bumps) USER MOD NoAdj-H: A 10 ASNHD21 : A 10 ASN ND2 : A 6 ORN CD :(H bumps) USER MOD Single : A 1 GLU N :NH3+ -171:sc= 0 (180deg=-0.0835) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.0308 K(o=-0.031,f=-0.63) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 3.898 17.610 -14.410 1.00 0.00 N ATOM 2 CA GLU A 1 2.874 16.734 -13.778 1.00 0.00 C ATOM 3 C GLU A 1 3.070 16.677 -12.288 1.00 0.00 C ATOM 4 O GLU A 1 2.104 16.677 -11.526 1.00 0.00 O ATOM 5 CB GLU A 1 2.982 15.304 -14.345 1.00 0.00 C ATOM 6 CG GLU A 1 1.884 14.365 -13.811 1.00 0.00 C ATOM 7 CD GLU A 1 2.038 12.995 -14.463 1.00 0.00 C ATOM 8 OE1 GLU A 1 2.977 12.826 -15.285 1.00 0.00 O ATOM 9 OE2 GLU A 1 1.214 12.098 -14.143 1.00 0.00 O ATOM 0 H1 GLU A 1 3.657 17.759 -15.411 1.00 0.00 H new ATOM 0 H2 GLU A 1 3.921 18.527 -13.919 1.00 0.00 H new ATOM 0 H3 GLU A 1 4.832 17.157 -14.342 1.00 0.00 H new ATOM 0 HA GLU A 1 1.891 17.151 -13.998 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.922 15.344 -15.433 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.959 14.892 -14.095 1.00 0.00 H new ATOM 0 HG2 GLU A 1 1.960 14.276 -12.727 1.00 0.00 H new ATOM 0 HG3 GLU A 1 0.899 14.777 -14.029 1.00 0.00 H new ATOM 18 N MET A 2 4.343 16.625 -11.841 1.00 0.00 N ATOM 19 CA MET A 2 4.622 16.566 -10.429 1.00 0.00 C ATOM 20 C MET A 2 5.670 17.566 -10.125 1.00 0.00 C ATOM 21 O MET A 2 6.445 17.972 -10.988 1.00 0.00 O ATOM 22 CB MET A 2 5.150 15.210 -9.944 1.00 0.00 C ATOM 23 CG MET A 2 4.095 14.103 -10.003 1.00 0.00 C ATOM 24 SD MET A 2 4.738 12.482 -9.491 1.00 0.00 S ATOM 25 CE MET A 2 3.141 11.629 -9.625 1.00 0.00 C ATOM 0 H MET A 2 5.167 16.624 -12.442 1.00 0.00 H new ATOM 0 HA MET A 2 3.674 16.751 -9.923 1.00 0.00 H new ATOM 0 HB2 MET A 2 6.007 14.921 -10.553 1.00 0.00 H new ATOM 0 HB3 MET A 2 5.507 15.310 -8.919 1.00 0.00 H new ATOM 0 HG2 MET A 2 3.256 14.374 -9.362 1.00 0.00 H new ATOM 0 HG3 MET A 2 3.709 14.030 -11.020 1.00 0.00 H new ATOM 0 HE1 MET A 2 3.265 10.580 -9.355 1.00 0.00 H new ATOM 0 HE2 MET A 2 2.422 12.095 -8.951 1.00 0.00 H new ATOM 0 HE3 MET A 2 2.776 11.699 -10.650 1.00 0.00 H new ATOM 35 N ARG A 3 5.703 17.979 -8.850 1.00 0.00 N ATOM 36 CA ARG A 3 6.665 18.938 -8.419 1.00 0.00 C ATOM 37 C ARG A 3 7.515 18.295 -7.396 1.00 0.00 C ATOM 38 O ARG A 3 8.740 18.284 -7.480 1.00 0.00 O ATOM 39 CB ARG A 3 6.005 20.174 -7.805 1.00 0.00 C ATOM 40 CG ARG A 3 7.005 21.153 -7.183 1.00 0.00 C ATOM 41 CD ARG A 3 7.979 21.735 -8.212 1.00 0.00 C ATOM 42 NE ARG A 3 8.859 22.724 -7.522 1.00 0.00 N ATOM 43 CZ ARG A 3 9.917 23.284 -8.180 1.00 0.00 C ATOM 44 NH1 ARG A 3 10.173 22.944 -9.477 1.00 0.00 N ATOM 45 NH2 ARG A 3 10.717 24.185 -7.540 1.00 0.00 N ATOM 0 H ARG A 3 5.068 17.652 -8.122 1.00 0.00 H new ATOM 0 HA ARG A 3 7.244 19.266 -9.282 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.433 20.691 -8.575 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.296 19.856 -7.041 1.00 0.00 H new ATOM 0 HG2 ARG A 3 6.461 21.966 -6.703 1.00 0.00 H new ATOM 0 HG3 ARG A 3 7.569 20.643 -6.402 1.00 0.00 H new ATOM 0 HD2 ARG A 3 8.578 20.941 -8.658 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.432 22.216 -9.023 1.00 0.00 H new ATOM 0 HE ARG A 3 8.669 22.983 -6.554 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.574 22.271 -9.956 1.00 0.00 H new ATOM 0 HH12 ARG A 3 10.963 23.363 -9.968 1.00 0.00 H new ATOM 0 HH21 ARG A 3 10.525 24.440 -6.571 1.00 0.00 H new ATOM 0 HH22 ARG A 3 11.507 24.604 -8.030 1.00 0.00 H new ATOM 59 N LEU A 4 6.847 17.734 -6.402 1.00 0.00 N ATOM 60 CA LEU A 4 7.511 17.064 -5.341 1.00 0.00 C ATOM 61 C LEU A 4 8.114 15.832 -5.936 1.00 0.00 C ATOM 62 O LEU A 4 9.210 15.422 -5.577 1.00 0.00 O ATOM 63 CB LEU A 4 6.523 16.633 -4.238 1.00 0.00 C ATOM 64 CG LEU A 4 5.316 17.574 -4.068 1.00 0.00 C ATOM 65 CD1 LEU A 4 4.245 17.329 -5.155 1.00 0.00 C ATOM 66 CD2 LEU A 4 4.712 17.423 -2.664 1.00 0.00 C ATOM 0 H LEU A 4 5.830 17.740 -6.325 1.00 0.00 H new ATOM 0 HA LEU A 4 8.250 17.726 -4.890 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.159 15.631 -4.464 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.058 16.572 -3.290 1.00 0.00 H new ATOM 0 HG LEU A 4 5.673 18.597 -4.186 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.409 18.011 -5.002 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.680 17.502 -6.140 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.890 16.300 -5.091 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.860 18.095 -2.560 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.383 16.394 -2.518 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.464 17.673 -1.916 1.00 0.00 H new ATOM 78 N SER A 5 7.390 15.251 -6.910 1.00 0.00 N ATOM 79 CA SER A 5 7.826 14.038 -7.574 1.00 0.00 C ATOM 80 C SER A 5 7.943 12.929 -6.553 1.00 0.00 C ATOM 81 O SER A 5 6.933 12.437 -6.052 1.00 0.00 O ATOM 82 CB SER A 5 9.170 14.180 -8.322 1.00 0.00 C ATOM 83 OG SER A 5 9.018 15.062 -9.427 1.00 0.00 O ATOM 0 H SER A 5 6.498 15.614 -7.246 1.00 0.00 H new ATOM 0 HA SER A 5 7.073 13.811 -8.329 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.935 14.560 -7.645 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.508 13.204 -8.669 1.00 0.00 H new ATOM 0 HG SER A 5 9.874 15.149 -9.896 1.00 0.00 H new HETATM 89 N ORN A 6 9.191 12.498 -6.231 1.00 0.00 N HETATM 90 CA ORN A 6 9.387 11.443 -5.253 1.00 0.00 C HETATM 91 CB ORN A 6 10.374 10.348 -5.716 1.00 0.00 C HETATM 92 CG ORN A 6 10.191 9.022 -4.959 1.00 0.00 C HETATM 93 CD ORN A 6 11.528 8.347 -4.609 1.00 0.00 C HETATM 94 C ORN A 6 9.950 12.087 -4.016 1.00 0.00 C HETATM 95 O ORN A 6 10.437 11.400 -3.121 1.00 0.00 O HETATM 0 HG3 ORN A 6 9.631 9.206 -4.042 1.00 0.00 H new HETATM 0 HG2 ORN A 6 9.593 8.342 -5.566 1.00 0.00 H new HETATM 0 HB3 ORN A 6 10.241 10.173 -6.784 1.00 0.00 H new HETATM 0 HB2 ORN A 6 11.395 10.703 -5.576 1.00 0.00 H new HETATM 0 HA ORN A 6 8.426 10.955 -5.088 1.00 0.00 H new HETATM 0 H ORN A 6 9.686 12.465 -7.122 1.00 0.00 H new ATOM 104 N PHE A 7 9.824 13.442 -3.959 1.00 0.00 N ATOM 105 CA PHE A 7 10.285 14.292 -2.906 1.00 0.00 C ATOM 106 C PHE A 7 10.983 13.549 -1.813 1.00 0.00 C ATOM 107 O PHE A 7 12.140 13.146 -1.940 1.00 0.00 O ATOM 108 CB PHE A 7 9.104 15.095 -2.317 1.00 0.00 C ATOM 109 CG PHE A 7 7.809 14.379 -2.178 1.00 0.00 C ATOM 110 CD1 PHE A 7 7.265 14.184 -0.941 1.00 0.00 C ATOM 111 CD2 PHE A 7 7.114 13.959 -3.277 1.00 0.00 C ATOM 112 CE1 PHE A 7 6.061 13.595 -0.804 1.00 0.00 C ATOM 113 CE2 PHE A 7 5.906 13.358 -3.138 1.00 0.00 C ATOM 114 CZ PHE A 7 5.378 13.184 -1.889 1.00 0.00 C ATOM 0 H PHE A 7 9.367 13.967 -4.705 1.00 0.00 H new ATOM 0 HA PHE A 7 11.017 14.967 -3.350 1.00 0.00 H new ATOM 0 HB2 PHE A 7 9.398 15.459 -1.333 1.00 0.00 H new ATOM 0 HB3 PHE A 7 8.942 15.971 -2.945 1.00 0.00 H new ATOM 0 HD1 PHE A 7 7.806 14.505 -0.063 1.00 0.00 H new ATOM 0 HD2 PHE A 7 7.529 14.107 -4.263 1.00 0.00 H new ATOM 0 HE1 PHE A 7 5.642 13.452 0.181 1.00 0.00 H new ATOM 0 HE2 PHE A 7 5.365 13.019 -4.009 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.412 12.716 -1.773 1.00 0.00 H new ATOM 124 N PHE A 8 10.285 13.416 -0.689 1.00 0.00 N ATOM 125 CA PHE A 8 10.829 12.735 0.458 1.00 0.00 C ATOM 126 C PHE A 8 9.806 11.696 0.790 1.00 0.00 C ATOM 127 O PHE A 8 9.810 11.090 1.850 1.00 0.00 O ATOM 128 CB PHE A 8 11.043 13.706 1.649 1.00 0.00 C ATOM 129 CG PHE A 8 10.644 14.998 1.191 1.00 0.00 C ATOM 130 CD1 PHE A 8 9.362 15.357 1.338 1.00 0.00 C ATOM 131 CD2 PHE A 8 11.497 15.737 0.431 1.00 0.00 C ATOM 132 CE1 PHE A 8 8.894 16.443 0.718 1.00 0.00 C ATOM 133 CE2 PHE A 8 11.048 16.856 -0.159 1.00 0.00 C ATOM 134 CZ PHE A 8 9.732 17.198 -0.026 1.00 0.00 C ATOM 0 H PHE A 8 9.340 13.776 -0.558 1.00 0.00 H new ATOM 0 HA PHE A 8 11.810 12.306 0.253 1.00 0.00 H new ATOM 0 HB2 PHE A 8 10.451 13.400 2.511 1.00 0.00 H new ATOM 0 HB3 PHE A 8 12.086 13.711 1.964 1.00 0.00 H new ATOM 0 HD1 PHE A 8 8.705 14.767 1.960 1.00 0.00 H new ATOM 0 HD2 PHE A 8 12.524 15.427 0.304 1.00 0.00 H new ATOM 0 HE1 PHE A 8 7.853 16.716 0.811 1.00 0.00 H new ATOM 0 HE2 PHE A 8 11.719 17.479 -0.732 1.00 0.00 H new ATOM 0 HZ PHE A 8 9.357 18.082 -0.521 1.00 0.00 H new ATOM 144 N ARG A 9 8.905 11.496 -0.197 1.00 0.00 N ATOM 145 CA ARG A 9 7.802 10.553 -0.128 1.00 0.00 C ATOM 146 C ARG A 9 8.316 9.178 0.170 1.00 0.00 C ATOM 147 O ARG A 9 7.652 8.395 0.848 1.00 0.00 O ATOM 148 CB ARG A 9 7.059 10.464 -1.472 1.00 0.00 C ATOM 149 CG ARG A 9 5.720 9.729 -1.383 1.00 0.00 C ATOM 150 CD ARG A 9 4.906 9.856 -2.676 1.00 0.00 C ATOM 151 NE ARG A 9 3.639 9.083 -2.517 1.00 0.00 N ATOM 152 CZ ARG A 9 2.675 9.129 -3.485 1.00 0.00 C ATOM 153 NH1 ARG A 9 2.870 9.880 -4.608 1.00 0.00 N ATOM 154 NH2 ARG A 9 1.521 8.420 -3.330 1.00 0.00 N ATOM 0 H ARG A 9 8.939 12.006 -1.080 1.00 0.00 H new ATOM 0 HA ARG A 9 7.131 10.907 0.655 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.887 11.472 -1.850 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.695 9.956 -2.197 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.899 8.675 -1.170 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.142 10.129 -0.550 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.687 10.903 -2.884 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.478 9.476 -3.522 1.00 0.00 H new ATOM 0 HE ARG A 9 3.492 8.517 -1.681 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.735 10.407 -4.725 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.150 9.914 -5.330 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.378 7.856 -2.492 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.801 8.454 -4.052 1.00 0.00 H new ATOM 168 N ASN A 10 9.513 8.848 -0.351 1.00 0.00 N ATOM 169 CA ASN A 10 10.083 7.540 -0.136 1.00 0.00 C ATOM 170 C ASN A 10 10.292 7.332 1.345 1.00 0.00 C ATOM 171 O ASN A 10 10.412 6.197 1.804 1.00 0.00 O ATOM 172 CB ASN A 10 11.426 7.354 -0.868 1.00 0.00 C ATOM 173 CG ASN A 10 11.232 7.276 -2.381 1.00 0.00 C ATOM 174 OD1 ASN A 10 10.686 6.301 -2.891 1.00 0.00 O ATOM 175 ND2 ASN A 10 11.676 8.340 -3.117 1.00 0.00 N ATOM 0 H ASN A 10 10.086 9.475 -0.916 1.00 0.00 H new ATOM 0 HA ASN A 10 9.386 6.806 -0.540 1.00 0.00 H new ATOM 0 HB2 ASN A 10 12.091 8.184 -0.628 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.911 6.444 -0.515 1.00 0.00 H new ATOM 0 HD22 ASN A 10 12.124 9.130 -2.653 1.00 0.00 H new ATOM 181 N PHE A 11 10.346 8.435 2.128 1.00 0.00 N ATOM 182 CA PHE A 11 10.517 8.317 3.554 1.00 0.00 C ATOM 183 C PHE A 11 9.239 8.787 4.205 1.00 0.00 C ATOM 184 O PHE A 11 8.437 7.980 4.671 1.00 0.00 O ATOM 185 CB PHE A 11 11.681 9.169 4.100 1.00 0.00 C ATOM 186 CG PHE A 11 13.022 8.751 3.592 1.00 0.00 C ATOM 187 CD1 PHE A 11 13.572 9.359 2.482 1.00 0.00 C ATOM 188 CD2 PHE A 11 13.728 7.751 4.225 1.00 0.00 C ATOM 189 CE1 PHE A 11 14.806 8.971 2.016 1.00 0.00 C ATOM 190 CE2 PHE A 11 14.963 7.366 3.758 1.00 0.00 C ATOM 191 CZ PHE A 11 15.501 7.976 2.654 1.00 0.00 C ATOM 0 H PHE A 11 10.273 9.392 1.782 1.00 0.00 H new ATOM 0 HA PHE A 11 10.749 7.276 3.779 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.511 10.213 3.835 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.681 9.113 5.189 1.00 0.00 H new ATOM 0 HD1 PHE A 11 13.030 10.144 1.976 1.00 0.00 H new ATOM 0 HD2 PHE A 11 13.308 7.266 5.094 1.00 0.00 H new ATOM 0 HE1 PHE A 11 15.229 9.451 1.146 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.510 6.582 4.261 1.00 0.00 H new ATOM 0 HZ PHE A 11 16.471 7.673 2.288 1.00 0.00 H new ATOM 201 N ILE A 12 9.021 10.128 4.235 1.00 0.00 N ATOM 202 CA ILE A 12 7.899 10.708 4.823 1.00 0.00 C ATOM 203 C ILE A 12 8.066 12.128 4.463 1.00 0.00 C ATOM 204 O ILE A 12 9.183 12.631 4.343 1.00 0.00 O ATOM 205 CB ILE A 12 7.798 10.552 6.324 1.00 0.00 C ATOM 206 CG1 ILE A 12 7.375 11.856 7.018 1.00 0.00 C ATOM 207 CG2 ILE A 12 9.125 10.012 6.905 1.00 0.00 C ATOM 208 CD1 ILE A 12 8.531 12.838 7.264 1.00 0.00 C ATOM 0 H ILE A 12 9.665 10.806 3.828 1.00 0.00 H new ATOM 0 HA ILE A 12 6.984 10.231 4.472 1.00 0.00 H new ATOM 0 HB ILE A 12 7.012 9.823 6.523 1.00 0.00 H new ATOM 0 HG12 ILE A 12 6.616 12.349 6.410 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.910 11.613 7.973 1.00 0.00 H new ATOM 0 HG21 ILE A 12 9.033 9.907 7.986 1.00 0.00 H new ATOM 0 HG22 ILE A 12 9.347 9.041 6.463 1.00 0.00 H new ATOM 0 HG23 ILE A 12 9.932 10.708 6.676 1.00 0.00 H new ATOM 0 HD11 ILE A 12 8.150 13.732 7.757 1.00 0.00 H new ATOM 0 HD12 ILE A 12 9.281 12.366 7.898 1.00 0.00 H new ATOM 0 HD13 ILE A 12 8.983 13.114 6.311 1.00 0.00 H new ATOM 220 N LEU A 13 6.954 12.794 4.241 1.00 0.00 N ATOM 221 CA LEU A 13 6.998 14.157 3.866 1.00 0.00 C ATOM 222 C LEU A 13 6.297 14.968 4.914 1.00 0.00 C ATOM 223 O LEU A 13 6.572 16.152 5.060 1.00 0.00 O ATOM 224 CB LEU A 13 6.383 14.320 2.485 1.00 0.00 C ATOM 225 CG LEU A 13 4.879 14.540 2.467 1.00 0.00 C ATOM 226 CD1 LEU A 13 4.497 15.392 1.241 1.00 0.00 C ATOM 227 CD2 LEU A 13 4.148 13.182 2.520 1.00 0.00 C ATOM 0 H LEU A 13 6.017 12.398 4.318 1.00 0.00 H new ATOM 0 HA LEU A 13 8.025 14.516 3.802 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.863 15.163 1.988 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.611 13.431 1.896 1.00 0.00 H new ATOM 0 HG LEU A 13 4.563 15.096 3.350 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.418 15.549 1.229 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.004 16.356 1.295 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.798 14.875 0.330 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.071 13.348 2.507 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.433 12.581 1.656 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.423 12.656 3.434 1.00 0.00 H new ATOM 239 N GLN A 14 5.350 14.329 5.648 1.00 0.00 N ATOM 240 CA GLN A 14 4.649 14.962 6.738 1.00 0.00 C ATOM 241 C GLN A 14 3.576 15.906 6.264 1.00 0.00 C ATOM 242 O GLN A 14 2.461 15.887 6.780 1.00 0.00 O ATOM 243 CB GLN A 14 5.583 15.730 7.687 1.00 0.00 C ATOM 244 CG GLN A 14 4.828 16.246 8.894 1.00 0.00 C ATOM 245 CD GLN A 14 5.821 16.796 9.909 1.00 0.00 C ATOM 246 OE1 GLN A 14 6.848 16.185 10.188 1.00 0.00 O ATOM 247 NE2 GLN A 14 5.511 17.984 10.483 1.00 0.00 N ATOM 0 H GLN A 14 5.069 13.363 5.482 1.00 0.00 H new ATOM 0 HA GLN A 14 4.191 14.136 7.282 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.393 15.077 8.012 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.040 16.565 7.156 1.00 0.00 H new ATOM 0 HG2 GLN A 14 4.128 17.025 8.594 1.00 0.00 H new ATOM 0 HG3 GLN A 14 4.240 15.444 9.340 1.00 0.00 H new ATOM 0 HE21 GLN A 14 4.648 18.464 10.227 1.00 0.00 H new ATOM 0 HE22 GLN A 14 6.140 18.398 11.171 1.00 0.00 H new ATOM 256 N ARG A 15 3.880 16.744 5.268 1.00 0.00 N ATOM 257 CA ARG A 15 2.929 17.731 4.796 1.00 0.00 C ATOM 258 C ARG A 15 1.689 17.083 4.245 1.00 0.00 C ATOM 259 O ARG A 15 0.582 17.570 4.467 1.00 0.00 O ATOM 260 CB ARG A 15 3.520 18.669 3.724 1.00 0.00 C ATOM 261 CG ARG A 15 4.362 19.790 4.344 1.00 0.00 C ATOM 262 CD ARG A 15 5.759 19.321 4.778 1.00 0.00 C ATOM 263 NE ARG A 15 6.220 20.179 5.910 1.00 0.00 N ATOM 264 CZ ARG A 15 6.878 21.357 5.676 1.00 0.00 C ATOM 265 NH1 ARG A 15 7.120 21.768 4.397 1.00 0.00 N ATOM 266 NH2 ARG A 15 7.291 22.121 6.727 1.00 0.00 N ATOM 0 H ARG A 15 4.776 16.752 4.781 1.00 0.00 H new ATOM 0 HA ARG A 15 2.674 18.329 5.671 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.137 18.091 3.036 1.00 0.00 H new ATOM 0 HB3 ARG A 15 2.711 19.105 3.138 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.465 20.601 3.623 1.00 0.00 H new ATOM 0 HG3 ARG A 15 3.836 20.196 5.208 1.00 0.00 H new ATOM 0 HD2 ARG A 15 5.729 18.275 5.084 1.00 0.00 H new ATOM 0 HD3 ARG A 15 6.457 19.389 3.943 1.00 0.00 H new ATOM 0 HE ARG A 15 6.042 19.884 6.870 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.810 21.197 3.611 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.610 22.646 4.228 1.00 0.00 H new ATOM 0 HH21 ARG A 15 7.110 21.814 7.683 1.00 0.00 H new ATOM 0 HH22 ARG A 15 7.781 22.999 6.558 1.00 0.00 H new ATOM 280 N LYS A 16 1.837 15.974 3.511 1.00 0.00 N ATOM 281 CA LYS A 16 0.682 15.312 2.949 1.00 0.00 C ATOM 282 C LYS A 16 0.153 14.334 3.965 1.00 0.00 C ATOM 283 O LYS A 16 -0.970 13.845 3.855 1.00 0.00 O ATOM 284 CB LYS A 16 1.014 14.579 1.633 1.00 0.00 C ATOM 285 CG LYS A 16 -0.093 13.647 1.134 1.00 0.00 C ATOM 286 CD LYS A 16 0.182 13.147 -0.284 1.00 0.00 C ATOM 287 CE LYS A 16 1.470 12.327 -0.366 1.00 0.00 C ATOM 288 NZ LYS A 16 1.680 11.837 -1.746 1.00 0.00 N ATOM 0 H LYS A 16 2.732 15.532 3.302 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.068 16.066 2.711 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.224 15.320 0.861 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.925 13.998 1.774 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.183 12.796 1.809 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.048 14.173 1.155 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.657 12.538 -0.622 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.251 13.998 -0.961 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.318 12.938 -0.057 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.417 11.484 0.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.558 11.282 -1.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.878 11.238 -2.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.752 12.647 -2.395 1.00 0.00 H new ATOM 302 N LYS A 17 0.954 14.051 5.008 1.00 0.00 N ATOM 303 CA LYS A 17 0.535 13.115 6.027 1.00 0.00 C ATOM 304 C LYS A 17 -0.021 13.922 7.212 1.00 0.00 C ATOM 305 O LYS A 17 0.614 13.896 8.303 1.00 0.00 O ATOM 306 CB LYS A 17 1.687 12.222 6.541 1.00 0.00 C ATOM 307 CG LYS A 17 2.412 11.485 5.410 1.00 0.00 C ATOM 308 CD LYS A 17 1.493 10.528 4.644 1.00 0.00 C ATOM 309 CE LYS A 17 2.218 9.796 3.515 1.00 0.00 C ATOM 310 NZ LYS A 17 1.287 8.890 2.808 1.00 0.00 N ATOM 311 OXT LYS A 17 -1.094 14.563 7.043 1.00 0.00 O ATOM 0 H LYS A 17 1.878 14.458 5.153 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.212 12.456 5.585 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.403 12.837 7.086 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.289 11.494 7.248 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.830 12.214 4.716 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.249 10.924 5.825 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.076 9.797 5.337 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.655 11.088 4.230 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.636 10.518 2.814 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.054 9.225 3.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.793 8.399 2.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.908 8.190 3.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.504 9.443 2.405 1.00 0.00 H new TER 325 LYS A 17