USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 294 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 8 GLN :FLIP amide:sc= -0.237 F(o=-1.4,f=-0.24) USER MOD Single : A 22 THR OG1 : rot 14:sc= 0.126 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -27:sc= 0.0986 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -121:sc= -2.93! (180deg=-3.49!) USER MOD Single : A 41 LYS NZ :NH3+ 161:sc= -0.0467 (180deg=-0.467) USER MOD ----------------------------------------------------------------- ATOM 64 N ILE A 6 3.231 6.094 9.101 1.00 0.00 N ATOM 65 CA ILE A 6 2.711 6.383 7.781 1.00 0.00 C ATOM 66 C ILE A 6 1.393 7.121 7.841 1.00 0.00 C ATOM 67 O ILE A 6 1.101 7.973 7.004 1.00 0.00 O ATOM 68 CB ILE A 6 2.514 5.074 7.004 1.00 0.00 C ATOM 69 CG1 ILE A 6 2.615 5.398 5.523 1.00 0.00 C ATOM 70 CG2 ILE A 6 1.153 4.430 7.301 1.00 0.00 C ATOM 71 CD1 ILE A 6 4.095 5.577 5.135 1.00 0.00 C ATOM 0 HA ILE A 6 3.437 7.022 7.277 1.00 0.00 H new ATOM 0 HB ILE A 6 3.279 4.359 7.308 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.168 4.597 4.934 1.00 0.00 H new ATOM 0 HG13 ILE A 6 2.057 6.308 5.300 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.055 3.506 6.731 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.080 4.208 8.366 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.356 5.117 7.018 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.167 5.809 4.073 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.527 6.393 5.715 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.640 4.656 5.343 1.00 0.00 H new ATOM 83 N TRP A 7 0.595 6.770 8.819 1.00 0.00 N ATOM 84 CA TRP A 7 -0.690 7.383 8.965 1.00 0.00 C ATOM 85 C TRP A 7 -0.500 8.876 9.216 1.00 0.00 C ATOM 86 O TRP A 7 -1.262 9.697 8.708 1.00 0.00 O ATOM 87 CB TRP A 7 -1.435 6.696 10.104 1.00 0.00 C ATOM 88 CG TRP A 7 -2.511 7.585 10.575 1.00 0.00 C ATOM 89 CD1 TRP A 7 -2.327 8.494 11.525 1.00 0.00 C ATOM 90 CD2 TRP A 7 -3.882 7.709 10.120 1.00 0.00 C ATOM 91 NE1 TRP A 7 -3.507 9.170 11.732 1.00 0.00 N ATOM 92 CE2 TRP A 7 -4.508 8.721 10.879 1.00 0.00 C ATOM 93 CE3 TRP A 7 -4.638 7.042 9.144 1.00 0.00 C ATOM 94 CZ2 TRP A 7 -5.846 9.064 10.670 1.00 0.00 C ATOM 95 CZ3 TRP A 7 -5.979 7.382 8.926 1.00 0.00 C ATOM 96 CH2 TRP A 7 -6.582 8.388 9.686 1.00 0.00 C ATOM 0 H TRP A 7 0.817 6.064 9.521 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.287 7.272 8.060 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.851 5.748 9.764 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -0.749 6.469 10.920 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.401 8.674 12.050 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.632 9.908 12.425 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.182 6.260 8.556 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.309 9.841 11.260 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.549 6.865 8.168 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.617 8.645 9.515 1.00 0.00 H new ATOM 107 N GLN A 8 0.536 9.219 9.971 1.00 0.00 N ATOM 108 CA GLN A 8 0.826 10.620 10.240 1.00 0.00 C ATOM 109 C GLN A 8 1.184 11.298 8.929 1.00 0.00 C ATOM 110 O GLN A 8 0.786 12.432 8.666 1.00 0.00 O ATOM 111 CB GLN A 8 1.992 10.743 11.240 1.00 0.00 C ATOM 112 CG GLN A 8 1.458 10.974 12.664 1.00 0.00 C ATOM 113 CD GLN A 8 0.672 9.760 13.139 1.00 0.00 C ATOM 114 OE1 GLN A 8 1.054 8.564 12.784 1.00 0.00 O flip ATOM 115 NE2 GLN A 8 -0.322 9.904 13.853 1.00 0.00 N flip ATOM 0 H GLN A 8 1.181 8.557 10.402 1.00 0.00 H new ATOM 0 HA GLN A 8 -0.048 11.101 10.680 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.598 9.837 11.215 1.00 0.00 H new ATOM 0 HB3 GLN A 8 2.642 11.569 10.950 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.288 11.167 13.344 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.820 11.858 12.681 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.620 10.839 14.130 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -0.847 9.088 14.167 1.00 0.00 H new ATOM 124 N LEU A 9 1.915 10.577 8.105 1.00 0.00 N ATOM 125 CA LEU A 9 2.307 11.081 6.804 1.00 0.00 C ATOM 126 C LEU A 9 1.104 11.289 5.923 1.00 0.00 C ATOM 127 O LEU A 9 1.061 12.205 5.113 1.00 0.00 O ATOM 128 CB LEU A 9 3.299 10.173 6.113 1.00 0.00 C ATOM 129 CG LEU A 9 4.641 10.243 6.830 1.00 0.00 C ATOM 130 CD1 LEU A 9 5.553 9.218 6.183 1.00 0.00 C ATOM 131 CD2 LEU A 9 5.260 11.653 6.703 1.00 0.00 C ATOM 0 H LEU A 9 2.251 9.637 8.313 1.00 0.00 H new ATOM 0 HA LEU A 9 2.796 12.040 6.975 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.929 9.148 6.112 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.416 10.471 5.071 1.00 0.00 H new ATOM 0 HG LEU A 9 4.510 10.036 7.892 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.527 9.238 6.671 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.116 8.225 6.287 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.672 9.453 5.125 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.218 11.678 7.223 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.412 11.890 5.650 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.587 12.387 7.146 1.00 0.00 H new ATOM 143 N LEU A 10 0.157 10.392 6.040 1.00 0.00 N ATOM 144 CA LEU A 10 -1.019 10.453 5.204 1.00 0.00 C ATOM 145 C LEU A 10 -1.790 11.741 5.470 1.00 0.00 C ATOM 146 O LEU A 10 -2.199 12.422 4.533 1.00 0.00 O ATOM 147 CB LEU A 10 -1.910 9.230 5.523 1.00 0.00 C ATOM 148 CG LEU A 10 -1.645 8.071 4.546 1.00 0.00 C ATOM 149 CD1 LEU A 10 -2.072 6.745 5.193 1.00 0.00 C ATOM 150 CD2 LEU A 10 -2.480 8.291 3.279 1.00 0.00 C ATOM 0 H LEU A 10 0.175 9.615 6.701 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.726 10.440 4.154 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.722 8.897 6.544 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.960 9.519 5.470 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.584 8.035 4.301 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.884 5.925 4.500 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.501 6.586 6.107 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.135 6.782 5.431 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.300 7.475 2.579 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.538 8.318 3.541 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.196 9.236 2.816 1.00 0.00 H new ATOM 162 N ILE A 11 -1.952 12.103 6.725 1.00 0.00 N ATOM 163 CA ILE A 11 -2.643 13.346 7.041 1.00 0.00 C ATOM 164 C ILE A 11 -1.796 14.527 6.597 1.00 0.00 C ATOM 165 O ILE A 11 -2.301 15.467 5.993 1.00 0.00 O ATOM 166 CB ILE A 11 -2.878 13.428 8.542 1.00 0.00 C ATOM 167 CG1 ILE A 11 -3.864 12.316 8.976 1.00 0.00 C ATOM 168 CG2 ILE A 11 -3.445 14.808 8.912 1.00 0.00 C ATOM 169 CD1 ILE A 11 -3.401 11.713 10.303 1.00 0.00 C ATOM 0 H ILE A 11 -1.625 11.571 7.531 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.600 13.370 6.520 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.930 13.288 9.061 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.868 12.727 9.082 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.915 11.542 8.211 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.610 14.857 9.988 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.737 15.583 8.618 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.391 14.964 8.393 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.095 10.930 10.609 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.405 11.288 10.181 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.373 12.491 11.066 1.00 0.00 H new ATOM 181 N ILE A 12 -0.498 14.463 6.906 1.00 0.00 N ATOM 182 CA ILE A 12 0.417 15.524 6.542 1.00 0.00 C ATOM 183 C ILE A 12 0.575 15.632 5.031 1.00 0.00 C ATOM 184 O ILE A 12 0.572 16.722 4.472 1.00 0.00 O ATOM 185 CB ILE A 12 1.775 15.275 7.203 1.00 0.00 C ATOM 186 CG1 ILE A 12 1.666 15.539 8.706 1.00 0.00 C ATOM 187 CG2 ILE A 12 2.826 16.190 6.587 1.00 0.00 C ATOM 188 CD1 ILE A 12 2.913 15.002 9.409 1.00 0.00 C ATOM 0 H ILE A 12 -0.067 13.685 7.406 1.00 0.00 H new ATOM 0 HA ILE A 12 0.006 16.469 6.896 1.00 0.00 H new ATOM 0 HB ILE A 12 2.072 14.239 7.041 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.563 16.608 8.892 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.774 15.058 9.107 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.790 16.008 7.062 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.903 15.988 5.519 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.537 17.230 6.739 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.836 15.190 10.480 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.996 13.929 9.234 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.797 15.504 9.015 1.00 0.00 H new ATOM 200 N ALA A 13 0.733 14.500 4.385 1.00 0.00 N ATOM 201 CA ALA A 13 0.904 14.471 2.947 1.00 0.00 C ATOM 202 C ALA A 13 -0.350 14.961 2.238 1.00 0.00 C ATOM 203 O ALA A 13 -0.266 15.628 1.217 1.00 0.00 O ATOM 204 CB ALA A 13 1.257 13.054 2.507 1.00 0.00 C ATOM 0 H ALA A 13 0.747 13.583 4.832 1.00 0.00 H new ATOM 0 HA ALA A 13 1.718 15.143 2.674 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.386 13.031 1.425 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.184 12.743 2.990 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.454 12.374 2.791 1.00 0.00 H new ATOM 210 N VAL A 14 -1.513 14.626 2.769 1.00 0.00 N ATOM 211 CA VAL A 14 -2.761 15.038 2.141 1.00 0.00 C ATOM 212 C VAL A 14 -2.941 16.535 2.199 1.00 0.00 C ATOM 213 O VAL A 14 -3.293 17.136 1.203 1.00 0.00 O ATOM 214 CB VAL A 14 -3.931 14.340 2.848 1.00 0.00 C ATOM 215 CG1 VAL A 14 -5.268 14.970 2.420 1.00 0.00 C ATOM 216 CG2 VAL A 14 -3.928 12.840 2.506 1.00 0.00 C ATOM 0 H VAL A 14 -1.622 14.077 3.622 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.733 14.750 1.090 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.814 14.464 3.925 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -6.088 14.464 2.930 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -5.273 16.027 2.685 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -5.391 14.865 1.342 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -4.761 12.350 3.011 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.031 12.712 1.428 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.990 12.393 2.836 1.00 0.00 H new ATOM 226 N ILE A 15 -2.675 17.128 3.344 1.00 0.00 N ATOM 227 CA ILE A 15 -2.803 18.561 3.487 1.00 0.00 C ATOM 228 C ILE A 15 -1.774 19.256 2.639 1.00 0.00 C ATOM 229 O ILE A 15 -2.070 20.240 1.981 1.00 0.00 O ATOM 230 CB ILE A 15 -2.712 18.983 4.938 1.00 0.00 C ATOM 231 CG1 ILE A 15 -1.401 18.495 5.533 1.00 0.00 C ATOM 232 CG2 ILE A 15 -3.889 18.388 5.716 1.00 0.00 C ATOM 233 CD1 ILE A 15 -1.358 18.807 7.031 1.00 0.00 C ATOM 0 H ILE A 15 -2.370 16.641 4.186 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.791 18.858 3.136 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.749 20.070 5.003 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.297 17.422 5.374 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.562 18.975 5.029 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.825 18.691 6.761 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.826 18.748 5.291 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.856 17.300 5.651 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.415 18.454 7.449 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.441 19.883 7.181 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.187 18.306 7.531 1.00 0.00 H new ATOM 245 N VAL A 16 -0.570 18.734 2.660 1.00 0.00 N ATOM 246 CA VAL A 16 0.517 19.302 1.895 1.00 0.00 C ATOM 247 C VAL A 16 0.237 19.214 0.441 1.00 0.00 C ATOM 248 O VAL A 16 0.524 20.144 -0.278 1.00 0.00 O ATOM 249 CB VAL A 16 1.820 18.524 2.234 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.749 18.383 1.022 1.00 0.00 C ATOM 251 CG2 VAL A 16 2.590 19.239 3.327 1.00 0.00 C ATOM 0 H VAL A 16 -0.316 17.909 3.204 1.00 0.00 H new ATOM 0 HA VAL A 16 0.631 20.355 2.153 1.00 0.00 H new ATOM 0 HB VAL A 16 1.509 17.531 2.558 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.644 17.832 1.312 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.232 17.844 0.228 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.032 19.373 0.663 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.500 18.683 3.554 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.852 20.242 2.991 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.973 19.306 4.223 1.00 0.00 H new ATOM 261 N VAL A 17 -0.281 18.126 -0.012 1.00 0.00 N ATOM 262 CA VAL A 17 -0.497 18.012 -1.419 1.00 0.00 C ATOM 263 C VAL A 17 -1.529 18.980 -1.935 1.00 0.00 C ATOM 264 O VAL A 17 -1.303 19.663 -2.925 1.00 0.00 O ATOM 265 CB VAL A 17 -0.862 16.562 -1.761 1.00 0.00 C ATOM 266 CG1 VAL A 17 -1.053 16.450 -3.244 1.00 0.00 C ATOM 267 CG2 VAL A 17 0.274 15.610 -1.356 1.00 0.00 C ATOM 0 H VAL A 17 -0.558 17.321 0.549 1.00 0.00 H new ATOM 0 HA VAL A 17 0.431 18.280 -1.924 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.771 16.293 -1.223 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.313 15.423 -3.501 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.855 17.117 -3.559 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.130 16.728 -3.752 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.003 14.586 -1.606 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.184 15.881 -1.891 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.448 15.687 -0.283 1.00 0.00 H new ATOM 277 N LEU A 18 -2.622 19.085 -1.262 1.00 0.00 N ATOM 278 CA LEU A 18 -3.652 20.016 -1.680 1.00 0.00 C ATOM 279 C LEU A 18 -3.203 21.438 -1.401 1.00 0.00 C ATOM 280 O LEU A 18 -3.383 22.337 -2.219 1.00 0.00 O ATOM 281 CB LEU A 18 -4.971 19.682 -1.009 1.00 0.00 C ATOM 282 CG LEU A 18 -4.763 19.466 0.512 1.00 0.00 C ATOM 283 CD1 LEU A 18 -5.107 20.741 1.272 1.00 0.00 C ATOM 284 CD2 LEU A 18 -5.634 18.285 0.974 1.00 0.00 C ATOM 0 H LEU A 18 -2.840 18.548 -0.423 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.813 19.928 -2.754 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.685 20.489 -1.174 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.397 18.783 -1.456 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.719 19.231 0.717 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -4.958 20.580 2.340 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.461 21.552 0.934 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.148 21.005 1.087 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.494 18.126 2.043 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -6.682 18.506 0.774 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.344 17.385 0.432 1.00 0.00 H new ATOM 296 N LEU A 19 -2.618 21.629 -0.236 1.00 0.00 N ATOM 297 CA LEU A 19 -2.149 22.933 0.155 1.00 0.00 C ATOM 298 C LEU A 19 -1.029 23.385 -0.767 1.00 0.00 C ATOM 299 O LEU A 19 -0.992 24.540 -1.192 1.00 0.00 O ATOM 300 CB LEU A 19 -1.632 22.832 1.584 1.00 0.00 C ATOM 301 CG LEU A 19 -1.014 24.144 2.066 1.00 0.00 C ATOM 302 CD1 LEU A 19 0.395 24.369 1.467 1.00 0.00 C ATOM 303 CD2 LEU A 19 -1.921 25.331 1.724 1.00 0.00 C ATOM 0 H LEU A 19 -2.458 20.894 0.453 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.958 23.660 0.090 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -2.451 22.553 2.247 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.888 22.038 1.645 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.914 24.072 3.149 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.800 25.312 1.834 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.052 23.552 1.765 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.327 24.402 0.380 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.461 26.254 2.077 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.059 25.384 0.644 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.889 25.200 2.208 1.00 0.00 H new ATOM 315 N PHE A 20 -0.118 22.484 -1.098 1.00 0.00 N ATOM 316 CA PHE A 20 0.966 22.867 -1.991 1.00 0.00 C ATOM 317 C PHE A 20 0.409 23.114 -3.378 1.00 0.00 C ATOM 318 O PHE A 20 0.882 23.987 -4.104 1.00 0.00 O ATOM 319 CB PHE A 20 2.089 21.813 -2.040 1.00 0.00 C ATOM 320 CG PHE A 20 3.182 22.188 -1.055 1.00 0.00 C ATOM 321 CD1 PHE A 20 3.038 21.955 0.317 1.00 0.00 C ATOM 322 CD2 PHE A 20 4.347 22.768 -1.540 1.00 0.00 C ATOM 323 CE1 PHE A 20 4.072 22.297 1.195 1.00 0.00 C ATOM 324 CE2 PHE A 20 5.380 23.116 -0.672 1.00 0.00 C ATOM 325 CZ PHE A 20 5.248 22.876 0.698 1.00 0.00 C ATOM 0 H PHE A 20 -0.103 21.516 -0.776 1.00 0.00 H new ATOM 0 HA PHE A 20 1.413 23.781 -1.602 1.00 0.00 H new ATOM 0 HB2 PHE A 20 1.689 20.829 -1.797 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.499 21.751 -3.048 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.130 21.512 0.698 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.453 22.951 -2.599 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.964 22.115 2.254 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.281 23.570 -1.057 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.050 23.136 1.373 1.00 0.00 H new ATOM 335 N GLY A 21 -0.602 22.348 -3.740 1.00 0.00 N ATOM 336 CA GLY A 21 -1.227 22.507 -5.056 1.00 0.00 C ATOM 337 C GLY A 21 -0.652 21.515 -6.043 1.00 0.00 C ATOM 338 O GLY A 21 -0.903 21.597 -7.243 1.00 0.00 O ATOM 0 H GLY A 21 -1.010 21.617 -3.157 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.304 22.362 -4.973 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.069 23.523 -5.419 1.00 0.00 H new ATOM 342 N THR A 22 0.096 20.567 -5.511 1.00 0.00 N ATOM 343 CA THR A 22 0.692 19.513 -6.315 1.00 0.00 C ATOM 344 C THR A 22 1.553 20.057 -7.419 1.00 0.00 C ATOM 345 O THR A 22 1.223 19.937 -8.599 1.00 0.00 O ATOM 346 CB THR A 22 -0.412 18.644 -6.894 1.00 0.00 C ATOM 347 OG1 THR A 22 -1.171 19.385 -7.837 1.00 0.00 O ATOM 348 CG2 THR A 22 -1.311 18.180 -5.745 1.00 0.00 C ATOM 0 H THR A 22 0.308 20.504 -4.515 1.00 0.00 H new ATOM 0 HA THR A 22 1.339 18.921 -5.668 1.00 0.00 H new ATOM 0 HB THR A 22 0.019 17.782 -7.403 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.688 20.203 -8.075 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.111 17.554 -6.139 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.721 17.607 -5.030 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.742 19.048 -5.247 1.00 0.00 H new ATOM 356 N LYS A 23 2.671 20.652 -7.037 1.00 0.00 N ATOM 357 CA LYS A 23 3.586 21.213 -8.013 1.00 0.00 C ATOM 358 C LYS A 23 5.030 20.942 -7.625 1.00 0.00 C ATOM 359 O LYS A 23 5.914 20.912 -8.478 1.00 0.00 O ATOM 360 CB LYS A 23 3.343 22.717 -8.128 1.00 0.00 C ATOM 361 CG LYS A 23 1.977 22.964 -8.774 1.00 0.00 C ATOM 362 CD LYS A 23 1.727 24.469 -8.884 1.00 0.00 C ATOM 363 CE LYS A 23 0.359 24.713 -9.526 1.00 0.00 C ATOM 364 NZ LYS A 23 0.105 26.180 -9.617 1.00 0.00 N ATOM 0 H LYS A 23 2.964 20.758 -6.066 1.00 0.00 H new ATOM 0 HA LYS A 23 3.405 20.739 -8.977 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.380 23.179 -7.141 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.129 23.179 -8.726 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.943 22.506 -9.763 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.192 22.497 -8.179 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.764 24.928 -7.896 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.510 24.936 -9.482 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.327 24.266 -10.519 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.422 24.234 -8.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.825 26.345 -10.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.118 26.594 -8.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.844 26.625 -10.198 1.00 0.00 H new ATOM 378 N LYS A 24 5.266 20.743 -6.336 1.00 0.00 N ATOM 379 CA LYS A 24 6.616 20.472 -5.855 1.00 0.00 C ATOM 380 C LYS A 24 6.924 18.987 -5.920 1.00 0.00 C ATOM 381 O LYS A 24 7.938 18.583 -6.475 1.00 0.00 O ATOM 382 CB LYS A 24 6.751 20.970 -4.406 1.00 0.00 C ATOM 383 CG LYS A 24 7.051 22.485 -4.389 1.00 0.00 C ATOM 384 CD LYS A 24 8.569 22.736 -4.304 1.00 0.00 C ATOM 385 CE LYS A 24 9.027 22.685 -2.841 1.00 0.00 C ATOM 386 NZ LYS A 24 10.518 22.729 -2.786 1.00 0.00 N ATOM 0 H LYS A 24 4.550 20.763 -5.610 1.00 0.00 H new ATOM 0 HA LYS A 24 7.327 20.997 -6.493 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.831 20.768 -3.857 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.550 20.428 -3.900 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.650 22.951 -5.289 1.00 0.00 H new ATOM 0 HG3 LYS A 24 6.552 22.951 -3.539 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.103 21.986 -4.887 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.810 23.707 -4.736 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.607 23.525 -2.287 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.661 21.775 -2.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.830 22.694 -1.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.909 21.914 -3.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.856 23.609 -3.225 1.00 0.00 H new ATOM 400 N LEU A 25 6.043 18.190 -5.344 1.00 0.00 N ATOM 401 CA LEU A 25 6.224 16.745 -5.312 1.00 0.00 C ATOM 402 C LEU A 25 6.457 16.218 -6.702 1.00 0.00 C ATOM 403 O LEU A 25 7.206 15.280 -6.916 1.00 0.00 O ATOM 404 CB LEU A 25 5.001 16.055 -4.724 1.00 0.00 C ATOM 405 CG LEU A 25 4.307 17.030 -3.740 1.00 0.00 C ATOM 406 CD1 LEU A 25 3.248 17.836 -4.475 1.00 0.00 C ATOM 407 CD2 LEU A 25 3.619 16.283 -2.614 1.00 0.00 C ATOM 0 H LEU A 25 5.191 18.518 -4.889 1.00 0.00 H new ATOM 0 HA LEU A 25 7.090 16.534 -4.685 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.312 15.765 -5.518 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.294 15.141 -4.207 1.00 0.00 H new ATOM 0 HG LEU A 25 5.078 17.680 -3.327 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.763 18.520 -3.779 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.716 18.406 -5.277 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.504 17.160 -4.897 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.142 16.997 -1.942 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.864 15.615 -3.029 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.355 15.700 -2.061 1.00 0.00 H new ATOM 463 N SER A 30 9.970 13.665 -8.565 1.00 0.00 N ATOM 464 CA SER A 30 10.375 13.007 -9.799 1.00 0.00 C ATOM 465 C SER A 30 11.829 12.570 -9.741 1.00 0.00 C ATOM 466 O SER A 30 12.181 11.498 -10.228 1.00 0.00 O ATOM 467 CB SER A 30 10.161 13.938 -10.993 1.00 0.00 C ATOM 468 OG SER A 30 10.921 15.126 -10.805 1.00 0.00 O ATOM 0 HA SER A 30 9.756 12.118 -9.920 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.463 13.441 -11.915 1.00 0.00 H new ATOM 0 HB3 SER A 30 9.103 14.181 -11.094 1.00 0.00 H new ATOM 0 HG SER A 30 11.052 15.282 -9.846 1.00 0.00 H new ATOM 474 N ASP A 31 12.667 13.401 -9.147 1.00 0.00 N ATOM 475 CA ASP A 31 14.079 13.084 -9.031 1.00 0.00 C ATOM 476 C ASP A 31 14.298 12.151 -7.858 1.00 0.00 C ATOM 477 O ASP A 31 15.101 11.222 -7.923 1.00 0.00 O ATOM 478 CB ASP A 31 14.873 14.370 -8.839 1.00 0.00 C ATOM 479 CG ASP A 31 16.362 14.103 -9.017 1.00 0.00 C ATOM 480 OD1 ASP A 31 16.701 13.036 -9.503 1.00 0.00 O ATOM 481 OD2 ASP A 31 17.144 14.972 -8.668 1.00 0.00 O ATOM 0 H ASP A 31 12.396 14.296 -8.739 1.00 0.00 H new ATOM 0 HA ASP A 31 14.419 12.589 -9.941 1.00 0.00 H new ATOM 0 HB2 ASP A 31 14.543 15.120 -9.557 1.00 0.00 H new ATOM 0 HB3 ASP A 31 14.686 14.776 -7.845 1.00 0.00 H new ATOM 486 N LEU A 32 13.571 12.411 -6.783 1.00 0.00 N ATOM 487 CA LEU A 32 13.681 11.588 -5.594 1.00 0.00 C ATOM 488 C LEU A 32 13.106 10.207 -5.829 1.00 0.00 C ATOM 489 O LEU A 32 13.706 9.207 -5.455 1.00 0.00 O ATOM 490 CB LEU A 32 12.953 12.265 -4.425 1.00 0.00 C ATOM 491 CG LEU A 32 13.899 13.200 -3.673 1.00 0.00 C ATOM 492 CD1 LEU A 32 14.660 14.115 -4.645 1.00 0.00 C ATOM 493 CD2 LEU A 32 13.101 14.047 -2.675 1.00 0.00 C ATOM 0 H LEU A 32 12.904 13.179 -6.711 1.00 0.00 H new ATOM 0 HA LEU A 32 14.738 11.478 -5.352 1.00 0.00 H new ATOM 0 HB2 LEU A 32 12.098 12.828 -4.799 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.564 11.508 -3.744 1.00 0.00 H new ATOM 0 HG LEU A 32 14.629 12.593 -3.137 1.00 0.00 H new ATOM 0 HD11 LEU A 32 15.326 14.770 -4.083 1.00 0.00 H new ATOM 0 HD12 LEU A 32 15.246 13.507 -5.334 1.00 0.00 H new ATOM 0 HD13 LEU A 32 13.949 14.719 -5.209 1.00 0.00 H new ATOM 0 HD21 LEU A 32 13.778 14.713 -2.140 1.00 0.00 H new ATOM 0 HD22 LEU A 32 12.359 14.638 -3.211 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.598 13.393 -1.963 1.00 0.00 H new ATOM 505 N GLY A 33 11.944 10.150 -6.442 1.00 0.00 N ATOM 506 CA GLY A 33 11.332 8.866 -6.689 1.00 0.00 C ATOM 507 C GLY A 33 12.212 8.043 -7.609 1.00 0.00 C ATOM 508 O GLY A 33 12.437 6.858 -7.379 1.00 0.00 O ATOM 0 H GLY A 33 11.415 10.958 -6.771 1.00 0.00 H new ATOM 0 HA2 GLY A 33 11.181 8.338 -5.747 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.348 9.003 -7.139 1.00 0.00 H new ATOM 512 N ALA A 34 12.718 8.692 -8.646 1.00 0.00 N ATOM 513 CA ALA A 34 13.586 8.025 -9.600 1.00 0.00 C ATOM 514 C ALA A 34 14.928 7.674 -8.977 1.00 0.00 C ATOM 515 O ALA A 34 15.485 6.607 -9.245 1.00 0.00 O ATOM 516 CB ALA A 34 13.802 8.902 -10.825 1.00 0.00 C ATOM 0 H ALA A 34 12.543 9.677 -8.847 1.00 0.00 H new ATOM 0 HA ALA A 34 13.095 7.099 -9.901 1.00 0.00 H new ATOM 0 HB1 ALA A 34 14.455 8.388 -11.530 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.843 9.105 -11.301 1.00 0.00 H new ATOM 0 HB3 ALA A 34 14.264 9.842 -10.523 1.00 0.00 H new ATOM 522 N SER A 35 15.458 8.581 -8.166 1.00 0.00 N ATOM 523 CA SER A 35 16.755 8.350 -7.538 1.00 0.00 C ATOM 524 C SER A 35 16.696 7.152 -6.610 1.00 0.00 C ATOM 525 O SER A 35 17.599 6.319 -6.591 1.00 0.00 O ATOM 526 CB SER A 35 17.193 9.596 -6.776 1.00 0.00 C ATOM 527 OG SER A 35 18.459 9.362 -6.173 1.00 0.00 O ATOM 0 H SER A 35 15.019 9.471 -7.929 1.00 0.00 H new ATOM 0 HA SER A 35 17.487 8.138 -8.317 1.00 0.00 H new ATOM 0 HB2 SER A 35 17.253 10.448 -7.454 1.00 0.00 H new ATOM 0 HB3 SER A 35 16.456 9.847 -6.013 1.00 0.00 H new ATOM 0 HG SER A 35 18.742 10.163 -5.684 1.00 0.00 H new ATOM 533 N ILE A 36 15.621 7.069 -5.861 1.00 0.00 N ATOM 534 CA ILE A 36 15.420 5.969 -4.939 1.00 0.00 C ATOM 535 C ILE A 36 15.186 4.690 -5.700 1.00 0.00 C ATOM 536 O ILE A 36 15.653 3.632 -5.299 1.00 0.00 O ATOM 537 CB ILE A 36 14.254 6.290 -3.992 1.00 0.00 C ATOM 538 CG1 ILE A 36 14.775 7.039 -2.763 1.00 0.00 C ATOM 539 CG2 ILE A 36 13.571 4.998 -3.519 1.00 0.00 C ATOM 540 CD1 ILE A 36 15.728 8.170 -3.150 1.00 0.00 C ATOM 0 H ILE A 36 14.866 7.754 -5.871 1.00 0.00 H new ATOM 0 HA ILE A 36 16.316 5.832 -4.333 1.00 0.00 H new ATOM 0 HB ILE A 36 13.536 6.905 -4.534 1.00 0.00 H new ATOM 0 HG12 ILE A 36 13.934 7.448 -2.203 1.00 0.00 H new ATOM 0 HG13 ILE A 36 15.289 6.341 -2.102 1.00 0.00 H new ATOM 0 HG21 ILE A 36 12.748 5.246 -2.849 1.00 0.00 H new ATOM 0 HG22 ILE A 36 13.186 4.453 -4.381 1.00 0.00 H new ATOM 0 HG23 ILE A 36 14.294 4.377 -2.991 1.00 0.00 H new ATOM 0 HD11 ILE A 36 16.076 8.677 -2.250 1.00 0.00 H new ATOM 0 HD12 ILE A 36 16.582 7.758 -3.687 1.00 0.00 H new ATOM 0 HD13 ILE A 36 15.207 8.882 -3.789 1.00 0.00 H new ATOM 552 N LYS A 37 14.447 4.777 -6.774 1.00 0.00 N ATOM 553 CA LYS A 37 14.167 3.588 -7.532 1.00 0.00 C ATOM 554 C LYS A 37 15.481 2.991 -7.994 1.00 0.00 C ATOM 555 O LYS A 37 15.702 1.788 -7.895 1.00 0.00 O ATOM 556 CB LYS A 37 13.289 3.947 -8.753 1.00 0.00 C ATOM 557 CG LYS A 37 12.115 2.986 -8.850 1.00 0.00 C ATOM 558 CD LYS A 37 11.155 3.424 -9.961 1.00 0.00 C ATOM 559 CE LYS A 37 11.836 3.289 -11.328 1.00 0.00 C ATOM 560 NZ LYS A 37 10.799 3.277 -12.400 1.00 0.00 N ATOM 0 H LYS A 37 14.037 5.637 -7.137 1.00 0.00 H new ATOM 0 HA LYS A 37 13.631 2.866 -6.916 1.00 0.00 H new ATOM 0 HB2 LYS A 37 12.925 4.970 -8.661 1.00 0.00 H new ATOM 0 HB3 LYS A 37 13.884 3.901 -9.665 1.00 0.00 H new ATOM 0 HG2 LYS A 37 12.478 1.978 -9.051 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.587 2.950 -7.897 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.252 2.814 -9.934 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.847 4.457 -9.800 1.00 0.00 H new ATOM 0 HE2 LYS A 37 12.528 4.117 -11.485 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.423 2.372 -11.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 11.260 3.185 -13.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 10.156 2.473 -12.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 10.257 4.164 -12.369 1.00 0.00 H new ATOM 574 N GLY A 38 16.360 3.851 -8.463 1.00 0.00 N ATOM 575 CA GLY A 38 17.661 3.405 -8.902 1.00 0.00 C ATOM 576 C GLY A 38 18.457 2.868 -7.715 1.00 0.00 C ATOM 577 O GLY A 38 19.217 1.909 -7.848 1.00 0.00 O ATOM 0 H GLY A 38 16.198 4.854 -8.549 1.00 0.00 H new ATOM 0 HA2 GLY A 38 17.552 2.628 -9.659 1.00 0.00 H new ATOM 0 HA3 GLY A 38 18.199 4.230 -9.368 1.00 0.00 H new ATOM 581 N PHE A 39 18.283 3.502 -6.550 1.00 0.00 N ATOM 582 CA PHE A 39 19.001 3.085 -5.353 1.00 0.00 C ATOM 583 C PHE A 39 18.463 1.762 -4.858 1.00 0.00 C ATOM 584 O PHE A 39 19.213 0.804 -4.668 1.00 0.00 O ATOM 585 CB PHE A 39 18.865 4.148 -4.264 1.00 0.00 C ATOM 586 CG PHE A 39 19.784 3.825 -3.110 1.00 0.00 C ATOM 587 CD1 PHE A 39 19.326 3.023 -2.058 1.00 0.00 C ATOM 588 CD2 PHE A 39 21.090 4.329 -3.089 1.00 0.00 C ATOM 589 CE1 PHE A 39 20.173 2.724 -0.985 1.00 0.00 C ATOM 590 CE2 PHE A 39 21.937 4.033 -2.013 1.00 0.00 C ATOM 591 CZ PHE A 39 21.479 3.229 -0.962 1.00 0.00 C ATOM 0 H PHE A 39 17.657 4.296 -6.417 1.00 0.00 H new ATOM 0 HA PHE A 39 20.056 2.965 -5.599 1.00 0.00 H new ATOM 0 HB2 PHE A 39 19.109 5.130 -4.670 1.00 0.00 H new ATOM 0 HB3 PHE A 39 17.833 4.194 -3.916 1.00 0.00 H new ATOM 0 HD1 PHE A 39 18.318 2.635 -2.075 1.00 0.00 H new ATOM 0 HD2 PHE A 39 21.444 4.946 -3.902 1.00 0.00 H new ATOM 0 HE1 PHE A 39 19.820 2.104 -0.175 1.00 0.00 H new ATOM 0 HE2 PHE A 39 22.943 4.425 -1.994 1.00 0.00 H new ATOM 0 HZ PHE A 39 22.133 2.998 -0.134 1.00 0.00 H new ATOM 601 N LYS A 40 17.159 1.700 -4.679 1.00 0.00 N ATOM 602 CA LYS A 40 16.540 0.466 -4.238 1.00 0.00 C ATOM 603 C LYS A 40 16.734 -0.623 -5.269 1.00 0.00 C ATOM 604 O LYS A 40 16.961 -1.777 -4.921 1.00 0.00 O ATOM 605 CB LYS A 40 15.051 0.677 -3.974 1.00 0.00 C ATOM 606 CG LYS A 40 14.876 1.378 -2.635 1.00 0.00 C ATOM 607 CD LYS A 40 13.395 1.668 -2.412 1.00 0.00 C ATOM 608 CE LYS A 40 13.187 2.240 -1.009 1.00 0.00 C ATOM 609 NZ LYS A 40 14.203 3.300 -0.742 1.00 0.00 N ATOM 0 H LYS A 40 16.515 2.477 -4.829 1.00 0.00 H new ATOM 0 HA LYS A 40 17.020 0.158 -3.309 1.00 0.00 H new ATOM 0 HB2 LYS A 40 14.609 1.274 -4.771 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.531 -0.281 -3.967 1.00 0.00 H new ATOM 0 HG2 LYS A 40 15.262 0.752 -1.830 1.00 0.00 H new ATOM 0 HG3 LYS A 40 15.447 2.306 -2.619 1.00 0.00 H new ATOM 0 HD2 LYS A 40 13.036 2.375 -3.160 1.00 0.00 H new ATOM 0 HD3 LYS A 40 12.813 0.754 -2.532 1.00 0.00 H new ATOM 0 HE2 LYS A 40 12.183 2.655 -0.920 1.00 0.00 H new ATOM 0 HE3 LYS A 40 13.271 1.447 -0.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 14.765 3.039 0.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 14.830 3.395 -1.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 13.722 4.205 -0.567 1.00 0.00 H new ATOM 623 N LYS A 41 16.641 -0.263 -6.534 1.00 0.00 N ATOM 624 CA LYS A 41 16.807 -1.248 -7.578 1.00 0.00 C ATOM 625 C LYS A 41 18.203 -1.850 -7.512 1.00 0.00 C ATOM 626 O LYS A 41 18.384 -3.052 -7.711 1.00 0.00 O ATOM 627 CB LYS A 41 16.559 -0.623 -8.959 1.00 0.00 C ATOM 628 CG LYS A 41 16.779 -1.673 -10.081 1.00 0.00 C ATOM 629 CD LYS A 41 18.144 -1.464 -10.755 1.00 0.00 C ATOM 630 CE LYS A 41 18.354 -2.537 -11.827 1.00 0.00 C ATOM 631 NZ LYS A 41 17.329 -2.374 -12.897 1.00 0.00 N ATOM 0 H LYS A 41 16.455 0.686 -6.857 1.00 0.00 H new ATOM 0 HA LYS A 41 16.074 -2.040 -7.426 1.00 0.00 H new ATOM 0 HB2 LYS A 41 15.542 -0.235 -9.011 1.00 0.00 H new ATOM 0 HB3 LYS A 41 17.231 0.222 -9.108 1.00 0.00 H new ATOM 0 HG2 LYS A 41 16.724 -2.678 -9.662 1.00 0.00 H new ATOM 0 HG3 LYS A 41 15.985 -1.593 -10.823 1.00 0.00 H new ATOM 0 HD2 LYS A 41 18.192 -0.472 -11.204 1.00 0.00 H new ATOM 0 HD3 LYS A 41 18.940 -1.516 -10.012 1.00 0.00 H new ATOM 0 HE2 LYS A 41 19.355 -2.453 -12.251 1.00 0.00 H new ATOM 0 HE3 LYS A 41 18.278 -3.530 -11.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 17.645 -2.864 -13.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 16.427 -2.781 -12.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 17.199 -1.363 -13.102 1.00 0.00 H new ATOM 645 N ALA A 42 19.187 -1.010 -7.226 1.00 0.00 N ATOM 646 CA ALA A 42 20.562 -1.474 -7.127 1.00 0.00 C ATOM 647 C ALA A 42 20.764 -2.324 -5.869 1.00 0.00 C ATOM 648 O ALA A 42 21.492 -3.318 -5.889 1.00 0.00 O ATOM 649 CB ALA A 42 21.517 -0.274 -7.115 1.00 0.00 C ATOM 0 H ALA A 42 19.060 -0.012 -7.060 1.00 0.00 H new ATOM 0 HA ALA A 42 20.779 -2.097 -7.995 1.00 0.00 H new ATOM 0 HB1 ALA A 42 22.545 -0.628 -7.041 1.00 0.00 H new ATOM 0 HB2 ALA A 42 21.395 0.297 -8.036 1.00 0.00 H new ATOM 0 HB3 ALA A 42 21.290 0.363 -6.260 1.00 0.00 H new