USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 169 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 12 THR OG1 : rot 88:sc= -0.0114 USER MOD Single : A 18 ASN : amide:sc= -3.97! C(o=-4!,f=-6.3!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -175:sc= -1.35 (180deg=-1.45) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 105 N TRP A 6 -10.185 -1.653 -0.574 1.00 0.00 N ATOM 106 CA TRP A 6 -9.790 -2.673 0.391 1.00 0.00 C ATOM 107 C TRP A 6 -9.037 -2.045 1.563 1.00 0.00 C ATOM 108 O TRP A 6 -7.914 -1.565 1.401 1.00 0.00 O ATOM 109 CB TRP A 6 -8.915 -3.733 -0.282 1.00 0.00 C ATOM 110 CG TRP A 6 -9.333 -4.059 -1.685 1.00 0.00 C ATOM 111 CD1 TRP A 6 -10.589 -3.959 -2.210 1.00 0.00 C ATOM 112 CD2 TRP A 6 -8.493 -4.541 -2.740 1.00 0.00 C ATOM 113 NE1 TRP A 6 -10.581 -4.348 -3.528 1.00 0.00 N ATOM 114 CE2 TRP A 6 -9.306 -4.708 -3.877 1.00 0.00 C ATOM 115 CE3 TRP A 6 -7.132 -4.843 -2.835 1.00 0.00 C ATOM 116 CZ2 TRP A 6 -8.802 -5.167 -5.091 1.00 0.00 C ATOM 117 CZ3 TRP A 6 -6.632 -5.297 -4.042 1.00 0.00 C ATOM 118 CH2 TRP A 6 -7.466 -5.456 -5.155 1.00 0.00 C ATOM 0 HA TRP A 6 -10.694 -3.149 0.772 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -7.882 -3.386 -0.292 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -8.939 -4.644 0.316 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -11.461 -3.623 -1.669 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -11.392 -4.366 -4.146 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.482 -4.724 -1.981 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -9.443 -5.291 -5.952 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -5.581 -5.533 -4.127 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.046 -5.814 -6.083 1.00 0.00 H new ATOM 129 N PRO A 7 -9.651 -2.016 2.761 1.00 0.00 N ATOM 130 CA PRO A 7 -9.038 -1.418 3.952 1.00 0.00 C ATOM 131 C PRO A 7 -7.891 -2.242 4.535 1.00 0.00 C ATOM 132 O PRO A 7 -6.892 -1.685 4.989 1.00 0.00 O ATOM 133 CB PRO A 7 -10.192 -1.346 4.967 1.00 0.00 C ATOM 134 CG PRO A 7 -11.430 -1.674 4.200 1.00 0.00 C ATOM 135 CD PRO A 7 -10.993 -2.535 3.053 1.00 0.00 C ATOM 0 HA PRO A 7 -8.591 -0.454 3.706 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.039 -2.052 5.783 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.260 -0.353 5.412 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -12.150 -2.198 4.828 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.919 -0.768 3.843 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -10.970 -3.591 3.323 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.660 -2.440 2.196 1.00 0.00 H new ATOM 143 N LEU A 8 -8.043 -3.561 4.547 1.00 0.00 N ATOM 144 CA LEU A 8 -7.016 -4.432 5.110 1.00 0.00 C ATOM 145 C LEU A 8 -6.147 -5.067 4.031 1.00 0.00 C ATOM 146 O LEU A 8 -4.944 -5.242 4.218 1.00 0.00 O ATOM 147 CB LEU A 8 -7.659 -5.526 5.965 1.00 0.00 C ATOM 148 CG LEU A 8 -8.836 -6.253 5.310 1.00 0.00 C ATOM 149 CD1 LEU A 8 -8.805 -7.736 5.651 1.00 0.00 C ATOM 150 CD2 LEU A 8 -10.154 -5.631 5.743 1.00 0.00 C ATOM 0 H LEU A 8 -8.859 -4.048 4.177 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.372 -3.810 5.732 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.896 -6.260 6.222 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -8.001 -5.081 6.900 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.746 -6.149 4.229 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.649 -8.236 5.177 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.874 -8.173 5.289 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.869 -7.862 6.732 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.980 -6.160 5.268 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.252 -5.703 6.826 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.176 -4.582 5.446 1.00 0.00 H new ATOM 162 N VAL A 9 -6.757 -5.421 2.908 1.00 0.00 N ATOM 163 CA VAL A 9 -6.027 -6.048 1.816 1.00 0.00 C ATOM 164 C VAL A 9 -4.845 -5.191 1.377 1.00 0.00 C ATOM 165 O VAL A 9 -3.699 -5.638 1.398 1.00 0.00 O ATOM 166 CB VAL A 9 -6.934 -6.316 0.602 1.00 0.00 C ATOM 167 CG1 VAL A 9 -6.192 -7.128 -0.445 1.00 0.00 C ATOM 168 CG2 VAL A 9 -8.210 -7.029 1.031 1.00 0.00 C ATOM 0 H VAL A 9 -7.752 -5.285 2.730 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.660 -7.001 2.196 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.212 -5.358 0.162 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.847 -7.309 -1.297 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.311 -6.578 -0.775 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.884 -8.081 -0.015 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.837 -7.209 0.158 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.956 -7.981 1.498 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.751 -6.408 1.745 1.00 0.00 H new ATOM 178 N ILE A 10 -5.134 -3.963 0.975 1.00 0.00 N ATOM 179 CA ILE A 10 -4.101 -3.044 0.530 1.00 0.00 C ATOM 180 C ILE A 10 -3.137 -2.706 1.664 1.00 0.00 C ATOM 181 O ILE A 10 -1.928 -2.623 1.460 1.00 0.00 O ATOM 182 CB ILE A 10 -4.712 -1.742 -0.031 1.00 0.00 C ATOM 183 CG1 ILE A 10 -5.679 -2.059 -1.173 1.00 0.00 C ATOM 184 CG2 ILE A 10 -3.618 -0.793 -0.506 1.00 0.00 C ATOM 185 CD1 ILE A 10 -6.812 -1.065 -1.299 1.00 0.00 C ATOM 0 H ILE A 10 -6.079 -3.580 0.948 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.550 -3.545 -0.266 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.266 -1.250 0.768 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.124 -2.086 -2.111 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.095 -3.055 -1.020 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.071 0.118 -0.897 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.965 -0.543 0.330 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.035 -1.274 -1.291 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.458 -1.352 -2.129 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.391 -1.054 -0.376 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.405 -0.071 -1.484 1.00 0.00 H new ATOM 197 N ARG A 11 -3.686 -2.508 2.857 1.00 0.00 N ATOM 198 CA ARG A 11 -2.883 -2.172 4.024 1.00 0.00 C ATOM 199 C ARG A 11 -1.814 -3.228 4.294 1.00 0.00 C ATOM 200 O ARG A 11 -0.812 -2.952 4.954 1.00 0.00 O ATOM 201 CB ARG A 11 -3.780 -2.004 5.254 1.00 0.00 C ATOM 202 CG ARG A 11 -3.905 -0.564 5.724 1.00 0.00 C ATOM 203 CD ARG A 11 -2.608 -0.063 6.335 1.00 0.00 C ATOM 204 NE ARG A 11 -2.407 -0.577 7.688 1.00 0.00 N ATOM 205 CZ ARG A 11 -1.231 -0.587 8.310 1.00 0.00 C ATOM 206 NH1 ARG A 11 -0.148 -0.111 7.708 1.00 0.00 N ATOM 207 NH2 ARG A 11 -1.137 -1.071 9.540 1.00 0.00 N ATOM 0 H ARG A 11 -4.687 -2.575 3.040 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.376 -1.229 3.817 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.773 -2.390 5.024 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.383 -2.610 6.068 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.181 0.072 4.883 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.707 -0.488 6.458 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.771 -0.363 5.705 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.615 1.027 6.358 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.216 -0.950 8.185 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.214 0.266 6.762 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.750 -0.122 8.191 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.966 -1.436 10.009 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.236 -1.079 10.017 1.00 0.00 H new ATOM 221 N THR A 12 -2.020 -4.431 3.771 1.00 0.00 N ATOM 222 CA THR A 12 -1.059 -5.509 3.950 1.00 0.00 C ATOM 223 C THR A 12 0.031 -5.390 2.900 1.00 0.00 C ATOM 224 O THR A 12 1.223 -5.436 3.209 1.00 0.00 O ATOM 225 CB THR A 12 -1.745 -6.876 3.855 1.00 0.00 C ATOM 226 OG1 THR A 12 -3.116 -6.732 3.526 1.00 0.00 O ATOM 227 CG2 THR A 12 -1.665 -7.675 5.138 1.00 0.00 C ATOM 0 H THR A 12 -2.842 -4.683 3.221 1.00 0.00 H new ATOM 0 HA THR A 12 -0.617 -5.426 4.943 1.00 0.00 H new ATOM 0 HB THR A 12 -1.207 -7.413 3.074 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.219 -6.716 2.552 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.170 -8.632 5.003 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.620 -7.849 5.394 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.148 -7.120 5.943 1.00 0.00 H new ATOM 235 N VAL A 13 -0.394 -5.213 1.658 1.00 0.00 N ATOM 236 CA VAL A 13 0.524 -5.059 0.551 1.00 0.00 C ATOM 237 C VAL A 13 1.393 -3.828 0.763 1.00 0.00 C ATOM 238 O VAL A 13 2.563 -3.804 0.381 1.00 0.00 O ATOM 239 CB VAL A 13 -0.227 -4.913 -0.784 1.00 0.00 C ATOM 240 CG1 VAL A 13 0.746 -4.927 -1.952 1.00 0.00 C ATOM 241 CG2 VAL A 13 -1.270 -6.011 -0.934 1.00 0.00 C ATOM 0 H VAL A 13 -1.379 -5.173 1.395 1.00 0.00 H new ATOM 0 HA VAL A 13 1.144 -5.955 0.509 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.742 -3.952 -0.785 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.194 -4.823 -2.886 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.448 -4.099 -1.851 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.294 -5.869 -1.958 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.791 -5.891 -1.884 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.780 -6.984 -0.909 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.988 -5.945 -0.116 1.00 0.00 H new ATOM 251 N ILE A 14 0.807 -2.805 1.378 1.00 0.00 N ATOM 252 CA ILE A 14 1.519 -1.569 1.645 1.00 0.00 C ATOM 253 C ILE A 14 2.568 -1.763 2.736 1.00 0.00 C ATOM 254 O ILE A 14 3.670 -1.222 2.654 1.00 0.00 O ATOM 255 CB ILE A 14 0.551 -0.438 2.057 1.00 0.00 C ATOM 256 CG1 ILE A 14 -0.447 -0.155 0.934 1.00 0.00 C ATOM 257 CG2 ILE A 14 1.321 0.828 2.411 1.00 0.00 C ATOM 258 CD1 ILE A 14 -1.727 0.494 1.413 1.00 0.00 C ATOM 0 H ILE A 14 -0.161 -2.812 1.700 1.00 0.00 H new ATOM 0 HA ILE A 14 2.018 -1.283 0.719 1.00 0.00 H new ATOM 0 HB ILE A 14 0.001 -0.764 2.940 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.024 0.492 0.194 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.690 -1.091 0.430 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.620 1.612 2.698 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.996 0.623 3.242 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.898 1.156 1.547 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.388 0.666 0.563 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.221 -0.161 2.130 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.496 1.446 1.891 1.00 0.00 H new ATOM 308 N ASN A 18 5.298 -1.910 0.013 1.00 0.00 N ATOM 309 CA ASN A 18 5.632 -0.493 -0.078 1.00 0.00 C ATOM 310 C ASN A 18 6.647 -0.089 0.991 1.00 0.00 C ATOM 311 O ASN A 18 6.785 1.092 1.310 1.00 0.00 O ATOM 312 CB ASN A 18 4.369 0.360 0.055 1.00 0.00 C ATOM 313 CG ASN A 18 3.701 0.611 -1.282 1.00 0.00 C ATOM 314 OD1 ASN A 18 4.307 0.429 -2.338 1.00 0.00 O ATOM 315 ND2 ASN A 18 2.443 1.035 -1.242 1.00 0.00 N ATOM 0 HA ASN A 18 6.082 -0.321 -1.056 1.00 0.00 H new ATOM 0 HB2 ASN A 18 3.666 -0.138 0.722 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.625 1.314 0.516 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.940 1.223 -2.109 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.979 1.172 -0.344 1.00 0.00 H new ATOM 322 N LEU A 19 7.359 -1.069 1.536 1.00 0.00 N ATOM 323 CA LEU A 19 8.363 -0.803 2.559 1.00 0.00 C ATOM 324 C LEU A 19 9.696 -0.418 1.923 1.00 0.00 C ATOM 325 O LEU A 19 10.541 0.209 2.561 1.00 0.00 O ATOM 326 CB LEU A 19 8.543 -2.030 3.458 1.00 0.00 C ATOM 327 CG LEU A 19 7.800 -1.967 4.792 1.00 0.00 C ATOM 328 CD1 LEU A 19 7.352 -3.357 5.219 1.00 0.00 C ATOM 329 CD2 LEU A 19 8.678 -1.336 5.862 1.00 0.00 C ATOM 0 H LEU A 19 7.260 -2.053 1.287 1.00 0.00 H new ATOM 0 HA LEU A 19 8.017 0.033 3.167 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.208 -2.913 2.914 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.606 -2.163 3.657 1.00 0.00 H new ATOM 0 HG LEU A 19 6.914 -1.345 4.664 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.825 -3.293 6.171 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.686 -3.773 4.463 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.224 -4.002 5.330 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.133 -1.299 6.805 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.582 -1.931 5.989 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.949 -0.324 5.560 1.00 0.00 H new ATOM 341 N TYR A 20 9.876 -0.796 0.660 1.00 0.00 N ATOM 342 CA TYR A 20 11.102 -0.488 -0.064 1.00 0.00 C ATOM 343 C TYR A 20 10.786 0.196 -1.391 1.00 0.00 C ATOM 344 O TYR A 20 11.289 1.283 -1.675 1.00 0.00 O ATOM 345 CB TYR A 20 11.905 -1.766 -0.315 1.00 0.00 C ATOM 346 CG TYR A 20 12.924 -2.064 0.761 1.00 0.00 C ATOM 347 CD1 TYR A 20 12.539 -2.205 2.090 1.00 0.00 C ATOM 348 CD2 TYR A 20 14.271 -2.205 0.451 1.00 0.00 C ATOM 349 CE1 TYR A 20 13.467 -2.478 3.077 1.00 0.00 C ATOM 350 CE2 TYR A 20 15.205 -2.480 1.432 1.00 0.00 C ATOM 351 CZ TYR A 20 14.798 -2.614 2.742 1.00 0.00 C ATOM 352 OH TYR A 20 15.725 -2.887 3.722 1.00 0.00 O ATOM 0 H TYR A 20 9.186 -1.317 0.118 1.00 0.00 H new ATOM 0 HA TYR A 20 11.697 0.192 0.546 1.00 0.00 H new ATOM 0 HB2 TYR A 20 11.217 -2.607 -0.394 1.00 0.00 H new ATOM 0 HB3 TYR A 20 12.416 -1.681 -1.274 1.00 0.00 H new ATOM 0 HD1 TYR A 20 11.497 -2.099 2.355 1.00 0.00 H new ATOM 0 HD2 TYR A 20 14.594 -2.098 -0.574 1.00 0.00 H new ATOM 0 HE1 TYR A 20 13.152 -2.584 4.105 1.00 0.00 H new ATOM 0 HE2 TYR A 20 16.248 -2.589 1.174 1.00 0.00 H new ATOM 0 HH TYR A 20 16.616 -2.953 3.320 1.00 0.00 H new ATOM 362 N ARG A 21 9.954 -0.452 -2.199 1.00 0.00 N ATOM 363 CA ARG A 21 9.570 0.083 -3.497 1.00 0.00 C ATOM 364 C ARG A 21 8.950 1.471 -3.364 1.00 0.00 C ATOM 365 O ARG A 21 9.237 2.369 -4.157 1.00 0.00 O ATOM 366 CB ARG A 21 8.586 -0.861 -4.191 1.00 0.00 C ATOM 367 CG ARG A 21 8.789 -0.951 -5.696 1.00 0.00 C ATOM 368 CD ARG A 21 9.541 -2.214 -6.087 1.00 0.00 C ATOM 369 NE ARG A 21 10.717 -1.921 -6.902 1.00 0.00 N ATOM 370 CZ ARG A 21 10.664 -1.616 -8.196 1.00 0.00 C ATOM 371 NH1 ARG A 21 9.497 -1.564 -8.826 1.00 0.00 N ATOM 372 NH2 ARG A 21 11.781 -1.362 -8.863 1.00 0.00 N ATOM 0 H ARG A 21 9.532 -1.353 -1.975 1.00 0.00 H new ATOM 0 HA ARG A 21 10.473 0.169 -4.101 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.684 -1.857 -3.759 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.569 -0.525 -3.989 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.820 -0.935 -6.196 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.341 -0.077 -6.042 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.848 -2.747 -5.187 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.874 -2.877 -6.638 1.00 0.00 H new ATOM 0 HE ARG A 21 11.632 -1.952 -6.453 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.634 -1.758 -8.318 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.463 -1.330 -9.818 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.681 -1.400 -8.384 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.741 -1.128 -9.855 1.00 0.00 H new ATOM 386 N ALA A 22 8.097 1.639 -2.361 1.00 0.00 N ATOM 387 CA ALA A 22 7.434 2.916 -2.128 1.00 0.00 C ATOM 388 C ALA A 22 8.370 3.910 -1.448 1.00 0.00 C ATOM 389 O ALA A 22 8.515 5.047 -1.898 1.00 0.00 O ATOM 390 CB ALA A 22 6.180 2.714 -1.293 1.00 0.00 C ATOM 0 H ALA A 22 7.848 0.907 -1.696 1.00 0.00 H new ATOM 0 HA ALA A 22 7.152 3.330 -3.096 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.695 3.676 -1.127 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.496 2.049 -1.819 1.00 0.00 H new ATOM 0 HB3 ALA A 22 6.449 2.273 -0.333 1.00 0.00 H new ATOM 396 N ILE A 23 8.999 3.477 -0.361 1.00 0.00 N ATOM 397 CA ILE A 23 9.917 4.329 0.385 1.00 0.00 C ATOM 398 C ILE A 23 10.943 4.982 -0.535 1.00 0.00 C ATOM 399 O ILE A 23 11.120 6.200 -0.521 1.00 0.00 O ATOM 400 CB ILE A 23 10.656 3.539 1.486 1.00 0.00 C ATOM 401 CG1 ILE A 23 9.654 2.794 2.375 1.00 0.00 C ATOM 402 CG2 ILE A 23 11.523 4.468 2.323 1.00 0.00 C ATOM 403 CD1 ILE A 23 8.585 3.689 2.966 1.00 0.00 C ATOM 0 H ILE A 23 8.889 2.539 0.024 1.00 0.00 H new ATOM 0 HA ILE A 23 9.311 5.105 0.852 1.00 0.00 H new ATOM 0 HB ILE A 23 11.304 2.806 1.006 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.176 2.009 1.790 1.00 0.00 H new ATOM 0 HG13 ILE A 23 10.194 2.304 3.185 1.00 0.00 H new ATOM 0 HG21 ILE A 23 12.035 3.892 3.093 1.00 0.00 H new ATOM 0 HG22 ILE A 23 12.260 4.953 1.683 1.00 0.00 H new ATOM 0 HG23 ILE A 23 10.896 5.225 2.793 1.00 0.00 H new ATOM 0 HD11 ILE A 23 7.912 3.093 3.583 1.00 0.00 H new ATOM 0 HD12 ILE A 23 9.053 4.459 3.579 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.019 4.159 2.162 1.00 0.00 H new ATOM 415 N LYS A 24 11.617 4.162 -1.331 1.00 0.00 N ATOM 416 CA LYS A 24 12.629 4.649 -2.258 1.00 0.00 C ATOM 417 C LYS A 24 12.069 5.754 -3.151 1.00 0.00 C ATOM 418 O LYS A 24 12.786 6.675 -3.540 1.00 0.00 O ATOM 419 CB LYS A 24 13.163 3.500 -3.115 1.00 0.00 C ATOM 420 CG LYS A 24 12.152 2.959 -4.114 1.00 0.00 C ATOM 421 CD LYS A 24 12.806 2.023 -5.118 1.00 0.00 C ATOM 422 CE LYS A 24 12.241 2.222 -6.515 1.00 0.00 C ATOM 423 NZ LYS A 24 10.992 1.439 -6.727 1.00 0.00 N ATOM 0 H LYS A 24 11.480 3.152 -1.353 1.00 0.00 H new ATOM 0 HA LYS A 24 13.449 5.066 -1.673 1.00 0.00 H new ATOM 0 HB2 LYS A 24 14.046 3.842 -3.655 1.00 0.00 H new ATOM 0 HB3 LYS A 24 13.483 2.689 -2.461 1.00 0.00 H new ATOM 0 HG2 LYS A 24 11.362 2.429 -3.582 1.00 0.00 H new ATOM 0 HG3 LYS A 24 11.681 3.788 -4.642 1.00 0.00 H new ATOM 0 HD2 LYS A 24 13.882 2.197 -5.131 1.00 0.00 H new ATOM 0 HD3 LYS A 24 12.654 0.990 -4.807 1.00 0.00 H new ATOM 0 HE2 LYS A 24 12.037 3.281 -6.677 1.00 0.00 H new ATOM 0 HE3 LYS A 24 12.986 1.924 -7.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.686 1.535 -7.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.171 0.437 -6.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.246 1.798 -6.097 1.00 0.00 H new ATOM 437 N LYS A 25 10.784 5.652 -3.472 1.00 0.00 N ATOM 438 CA LYS A 25 10.127 6.640 -4.321 1.00 0.00 C ATOM 439 C LYS A 25 9.564 7.786 -3.484 1.00 0.00 C ATOM 440 O LYS A 25 8.481 7.675 -2.911 1.00 0.00 O ATOM 441 CB LYS A 25 9.007 5.983 -5.132 1.00 0.00 C ATOM 442 CG LYS A 25 9.064 6.301 -6.616 1.00 0.00 C ATOM 443 CD LYS A 25 10.095 5.442 -7.331 1.00 0.00 C ATOM 444 CE LYS A 25 10.123 5.729 -8.823 1.00 0.00 C ATOM 445 NZ LYS A 25 9.002 5.058 -9.538 1.00 0.00 N ATOM 0 H LYS A 25 10.176 4.896 -3.157 1.00 0.00 H new ATOM 0 HA LYS A 25 10.870 7.047 -5.007 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.059 4.902 -4.998 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.045 6.307 -4.736 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.082 6.140 -7.062 1.00 0.00 H new ATOM 0 HG3 LYS A 25 9.308 7.354 -6.754 1.00 0.00 H new ATOM 0 HD2 LYS A 25 11.081 5.627 -6.906 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.869 4.388 -7.167 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.066 6.805 -8.987 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.072 5.393 -9.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.056 5.278 -10.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.070 4.029 -9.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.095 5.397 -9.158 1.00 0.00 H new