USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 153 hydrogens (2 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 PHE N :NH3+ -172:sc= 1.37 (180deg=1.15) USER MOD Single : A 3 SER OG : rot -68:sc= 1.2 USER MOD Single : A 7 HIS : no HE2:sc= -1.32! C(o=-1.3!,f=-8.3!) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HE2:sc= -1.92! C(o=-1.9!,f=-4.5!) USER MOD Single : A 19 ASN : amide:sc= -0.611 X(o=-0.61,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -15.523 5.497 3.854 1.00 0.00 N ATOM 2 CA PHE A 1 -15.091 4.071 3.925 1.00 0.00 C ATOM 3 C PHE A 1 -14.271 3.730 2.683 1.00 0.00 C ATOM 4 O PHE A 1 -14.635 2.846 1.908 1.00 0.00 O ATOM 5 CB PHE A 1 -16.331 3.168 4.018 1.00 0.00 C ATOM 6 CG PHE A 1 -17.514 3.853 3.371 1.00 0.00 C ATOM 7 CD1 PHE A 1 -17.428 4.300 2.046 1.00 0.00 C ATOM 8 CD2 PHE A 1 -18.698 4.039 4.096 1.00 0.00 C ATOM 9 CE1 PHE A 1 -18.525 4.933 1.448 1.00 0.00 C ATOM 10 CE2 PHE A 1 -19.794 4.671 3.498 1.00 0.00 C ATOM 11 CZ PHE A 1 -19.708 5.118 2.174 1.00 0.00 C ATOM 0 H1 PHE A 1 -15.963 5.772 4.755 1.00 0.00 H new ATOM 0 H2 PHE A 1 -14.696 6.102 3.674 1.00 0.00 H new ATOM 0 H3 PHE A 1 -16.211 5.613 3.083 1.00 0.00 H new ATOM 0 HA PHE A 1 -14.473 3.911 4.809 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -16.136 2.216 3.525 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -16.554 2.947 5.062 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -16.516 4.156 1.486 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -18.765 3.694 5.117 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -18.458 5.278 0.427 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -20.706 4.814 4.058 1.00 0.00 H new ATOM 0 HZ PHE A 1 -20.554 5.606 1.713 1.00 0.00 H new ATOM 23 N LEU A 2 -13.160 4.439 2.501 1.00 0.00 N ATOM 24 CA LEU A 2 -12.291 4.207 1.351 1.00 0.00 C ATOM 25 C LEU A 2 -10.832 4.135 1.796 1.00 0.00 C ATOM 26 O LEU A 2 -9.970 3.659 1.056 1.00 0.00 O ATOM 27 CB LEU A 2 -12.471 5.337 0.327 1.00 0.00 C ATOM 28 CG LEU A 2 -13.027 4.780 -0.991 1.00 0.00 C ATOM 29 CD1 LEU A 2 -13.543 5.934 -1.853 1.00 0.00 C ATOM 30 CD2 LEU A 2 -11.919 4.041 -1.746 1.00 0.00 C ATOM 0 H LEU A 2 -12.842 5.175 3.131 1.00 0.00 H new ATOM 0 HA LEU A 2 -12.563 3.258 0.889 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.149 6.092 0.725 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.515 5.829 0.147 1.00 0.00 H new ATOM 0 HG LEU A 2 -13.842 4.089 -0.775 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -13.938 5.540 -2.789 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -14.333 6.462 -1.319 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.726 6.623 -2.065 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -12.317 3.647 -2.681 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.103 4.731 -1.961 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -11.548 3.219 -1.134 1.00 0.00 H new ATOM 42 N SER A 3 -10.565 4.612 3.007 1.00 0.00 N ATOM 43 CA SER A 3 -9.212 4.600 3.541 1.00 0.00 C ATOM 44 C SER A 3 -8.783 3.178 3.890 1.00 0.00 C ATOM 45 O SER A 3 -8.304 2.918 4.993 1.00 0.00 O ATOM 46 CB SER A 3 -9.137 5.479 4.790 1.00 0.00 C ATOM 47 OG SER A 3 -7.855 5.336 5.387 1.00 0.00 O ATOM 0 H SER A 3 -11.265 5.010 3.633 1.00 0.00 H new ATOM 0 HA SER A 3 -8.538 4.992 2.779 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.314 6.522 4.526 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.915 5.193 5.498 1.00 0.00 H new ATOM 0 HG SER A 3 -7.762 4.430 5.748 1.00 0.00 H new ATOM 53 N LEU A 4 -8.958 2.260 2.942 1.00 0.00 N ATOM 54 CA LEU A 4 -8.586 0.865 3.158 1.00 0.00 C ATOM 55 C LEU A 4 -7.797 0.327 1.967 1.00 0.00 C ATOM 56 O LEU A 4 -6.795 -0.367 2.138 1.00 0.00 O ATOM 57 CB LEU A 4 -9.846 0.017 3.359 1.00 0.00 C ATOM 58 CG LEU A 4 -9.468 -1.343 3.963 1.00 0.00 C ATOM 59 CD1 LEU A 4 -9.453 -1.247 5.492 1.00 0.00 C ATOM 60 CD2 LEU A 4 -10.496 -2.395 3.536 1.00 0.00 C ATOM 0 H LEU A 4 -9.353 2.456 2.022 1.00 0.00 H new ATOM 0 HA LEU A 4 -7.960 0.810 4.048 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.543 0.536 4.017 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.354 -0.127 2.406 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.478 -1.628 3.608 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.184 -2.215 5.915 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.723 -0.500 5.803 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.442 -0.958 5.848 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -10.228 -3.361 3.965 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -11.484 -2.103 3.890 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.508 -2.471 2.449 1.00 0.00 H new ATOM 72 N ILE A 5 -8.258 0.645 0.760 1.00 0.00 N ATOM 73 CA ILE A 5 -7.593 0.182 -0.449 1.00 0.00 C ATOM 74 C ILE A 5 -6.325 0.984 -0.746 1.00 0.00 C ATOM 75 O ILE A 5 -5.329 0.436 -1.217 1.00 0.00 O ATOM 76 CB ILE A 5 -8.550 0.266 -1.643 1.00 0.00 C ATOM 77 CG1 ILE A 5 -9.963 -0.108 -1.188 1.00 0.00 C ATOM 78 CG2 ILE A 5 -8.092 -0.702 -2.737 1.00 0.00 C ATOM 79 CD1 ILE A 5 -10.886 -0.195 -2.405 1.00 0.00 C ATOM 0 H ILE A 5 -9.085 1.219 0.596 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.301 -0.855 -0.284 1.00 0.00 H new ATOM 0 HB ILE A 5 -8.551 1.282 -2.038 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.946 -1.063 -0.662 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.339 0.636 -0.486 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -8.774 -0.641 -3.585 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.086 -0.436 -3.060 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.090 -1.719 -2.345 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -11.892 -0.461 -2.080 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.912 0.770 -2.912 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.513 -0.955 -3.091 1.00 0.00 H new ATOM 91 N PRO A 6 -6.351 2.258 -0.484 1.00 0.00 N ATOM 92 CA PRO A 6 -5.190 3.164 -0.728 1.00 0.00 C ATOM 93 C PRO A 6 -3.946 2.711 0.030 1.00 0.00 C ATOM 94 O PRO A 6 -2.824 3.081 -0.315 1.00 0.00 O ATOM 95 CB PRO A 6 -5.674 4.535 -0.227 1.00 0.00 C ATOM 96 CG PRO A 6 -7.166 4.440 -0.180 1.00 0.00 C ATOM 97 CD PRO A 6 -7.493 2.972 0.079 1.00 0.00 C ATOM 0 HA PRO A 6 -4.895 3.177 -1.777 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.264 4.760 0.758 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.353 5.333 -0.896 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.571 5.074 0.609 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.607 4.777 -1.118 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.607 2.769 1.144 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.426 2.679 -0.403 1.00 0.00 H new ATOM 105 N HIS A 7 -4.158 1.902 1.059 1.00 0.00 N ATOM 106 CA HIS A 7 -3.051 1.394 1.861 1.00 0.00 C ATOM 107 C HIS A 7 -2.327 0.283 1.111 1.00 0.00 C ATOM 108 O HIS A 7 -1.103 0.170 1.178 1.00 0.00 O ATOM 109 CB HIS A 7 -3.574 0.858 3.195 1.00 0.00 C ATOM 110 CG HIS A 7 -2.414 0.527 4.093 1.00 0.00 C ATOM 111 ND1 HIS A 7 -1.149 0.253 3.597 1.00 0.00 N ATOM 112 CD2 HIS A 7 -2.311 0.421 5.458 1.00 0.00 C ATOM 113 CE1 HIS A 7 -0.348 -0.002 4.646 1.00 0.00 C ATOM 114 NE2 HIS A 7 -1.005 0.087 5.805 1.00 0.00 N ATOM 0 H HIS A 7 -5.080 1.584 1.358 1.00 0.00 H new ATOM 0 HA HIS A 7 -2.353 2.210 2.051 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.215 1.600 3.671 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.183 -0.030 3.028 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -0.876 0.246 2.614 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -3.120 0.574 6.157 1.00 0.00 H new ATOM 0 HE1 HIS A 7 0.700 -0.249 4.562 1.00 0.00 H new ATOM 122 N ALA A 8 -3.093 -0.536 0.397 1.00 0.00 N ATOM 123 CA ALA A 8 -2.518 -1.634 -0.363 1.00 0.00 C ATOM 124 C ALA A 8 -1.716 -1.104 -1.544 1.00 0.00 C ATOM 125 O ALA A 8 -0.649 -1.622 -1.872 1.00 0.00 O ATOM 126 CB ALA A 8 -3.625 -2.560 -0.868 1.00 0.00 C ATOM 0 H ALA A 8 -4.108 -0.459 0.330 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.851 -2.194 0.293 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.183 -3.379 -1.436 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.177 -2.963 -0.019 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.305 -1.999 -1.509 1.00 0.00 H new ATOM 132 N ILE A 9 -2.243 -0.067 -2.176 1.00 0.00 N ATOM 133 CA ILE A 9 -1.584 0.539 -3.321 1.00 0.00 C ATOM 134 C ILE A 9 -0.341 1.306 -2.880 1.00 0.00 C ATOM 135 O ILE A 9 0.514 1.645 -3.698 1.00 0.00 O ATOM 136 CB ILE A 9 -2.548 1.490 -4.034 1.00 0.00 C ATOM 137 CG1 ILE A 9 -3.702 0.685 -4.637 1.00 0.00 C ATOM 138 CG2 ILE A 9 -1.808 2.231 -5.150 1.00 0.00 C ATOM 139 CD1 ILE A 9 -4.801 1.641 -5.104 1.00 0.00 C ATOM 0 H ILE A 9 -3.126 0.372 -1.915 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.283 -0.254 -4.006 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.940 2.212 -3.318 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.344 0.088 -5.476 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.100 -0.010 -3.898 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.497 2.908 -5.656 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.985 2.804 -4.723 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.415 1.510 -5.867 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.623 1.068 -5.534 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.166 2.219 -4.255 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.398 2.318 -5.857 1.00 0.00 H new ATOM 151 N ASN A 10 -0.250 1.577 -1.582 1.00 0.00 N ATOM 152 CA ASN A 10 0.892 2.308 -1.043 1.00 0.00 C ATOM 153 C ASN A 10 2.094 1.383 -0.880 1.00 0.00 C ATOM 154 O ASN A 10 3.222 1.755 -1.202 1.00 0.00 O ATOM 155 CB ASN A 10 0.528 2.918 0.312 1.00 0.00 C ATOM 156 CG ASN A 10 1.566 3.963 0.709 1.00 0.00 C ATOM 157 OD1 ASN A 10 2.412 3.705 1.564 1.00 0.00 O ATOM 158 ND2 ASN A 10 1.550 5.135 0.135 1.00 0.00 N ATOM 0 H ASN A 10 -0.947 1.304 -0.889 1.00 0.00 H new ATOM 0 HA ASN A 10 1.153 3.103 -1.742 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.460 3.376 0.260 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.478 2.137 1.070 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.240 5.840 0.395 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.847 5.346 -0.574 1.00 0.00 H new ATOM 165 N ALA A 11 1.845 0.179 -0.375 1.00 0.00 N ATOM 166 CA ALA A 11 2.918 -0.788 -0.173 1.00 0.00 C ATOM 167 C ALA A 11 3.640 -1.069 -1.486 1.00 0.00 C ATOM 168 O ALA A 11 4.773 -1.548 -1.493 1.00 0.00 O ATOM 169 CB ALA A 11 2.347 -2.092 0.388 1.00 0.00 C ATOM 0 H ALA A 11 0.919 -0.148 -0.100 1.00 0.00 H new ATOM 0 HA ALA A 11 3.631 -0.369 0.537 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.155 -2.809 0.536 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.858 -1.894 1.342 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.621 -2.503 -0.314 1.00 0.00 H new ATOM 175 N VAL A 12 2.971 -0.769 -2.593 1.00 0.00 N ATOM 176 CA VAL A 12 3.548 -0.989 -3.911 1.00 0.00 C ATOM 177 C VAL A 12 4.660 0.010 -4.187 1.00 0.00 C ATOM 178 O VAL A 12 5.382 -0.106 -5.176 1.00 0.00 O ATOM 179 CB VAL A 12 2.466 -0.878 -4.988 1.00 0.00 C ATOM 180 CG1 VAL A 12 3.078 -1.164 -6.362 1.00 0.00 C ATOM 181 CG2 VAL A 12 1.358 -1.894 -4.701 1.00 0.00 C ATOM 0 H VAL A 12 2.031 -0.374 -2.603 1.00 0.00 H new ATOM 0 HA VAL A 12 3.972 -1.993 -3.934 1.00 0.00 H new ATOM 0 HB VAL A 12 2.049 0.129 -4.981 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.306 -1.085 -7.128 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.868 -0.441 -6.566 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.496 -2.170 -6.372 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.586 -1.817 -5.467 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.777 -2.900 -4.708 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.921 -1.689 -3.724 1.00 0.00 H new ATOM 191 N SER A 13 4.795 0.991 -3.305 1.00 0.00 N ATOM 192 CA SER A 13 5.826 1.997 -3.450 1.00 0.00 C ATOM 193 C SER A 13 7.039 1.608 -2.629 1.00 0.00 C ATOM 194 O SER A 13 8.151 2.052 -2.904 1.00 0.00 O ATOM 195 CB SER A 13 5.305 3.361 -2.996 1.00 0.00 C ATOM 196 OG SER A 13 6.182 4.377 -3.467 1.00 0.00 O ATOM 0 H SER A 13 4.202 1.107 -2.484 1.00 0.00 H new ATOM 0 HA SER A 13 6.109 2.064 -4.501 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.299 3.526 -3.381 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.240 3.395 -1.908 1.00 0.00 H new ATOM 0 HG SER A 13 5.851 5.254 -3.180 1.00 0.00 H new ATOM 202 N ALA A 14 6.827 0.768 -1.620 1.00 0.00 N ATOM 203 CA ALA A 14 7.931 0.338 -0.786 1.00 0.00 C ATOM 204 C ALA A 14 8.784 -0.653 -1.521 1.00 0.00 C ATOM 205 O ALA A 14 9.997 -0.674 -1.372 1.00 0.00 O ATOM 206 CB ALA A 14 7.430 -0.250 0.534 1.00 0.00 C ATOM 0 H ALA A 14 5.918 0.381 -1.368 1.00 0.00 H new ATOM 0 HA ALA A 14 8.539 1.211 -0.550 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.281 -0.564 1.139 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.859 0.505 1.075 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.793 -1.110 0.330 1.00 0.00 H new ATOM 212 N ILE A 15 8.157 -1.433 -2.354 1.00 0.00 N ATOM 213 CA ILE A 15 8.886 -2.373 -3.160 1.00 0.00 C ATOM 214 C ILE A 15 9.880 -1.594 -3.985 1.00 0.00 C ATOM 215 O ILE A 15 11.096 -1.732 -3.855 1.00 0.00 O ATOM 216 CB ILE A 15 7.876 -3.063 -4.052 1.00 0.00 C ATOM 217 CG1 ILE A 15 8.475 -3.391 -5.430 1.00 0.00 C ATOM 218 CG2 ILE A 15 6.692 -2.115 -4.199 1.00 0.00 C ATOM 219 CD1 ILE A 15 7.635 -4.478 -6.103 1.00 0.00 C ATOM 0 H ILE A 15 7.147 -1.438 -2.494 1.00 0.00 H new ATOM 0 HA ILE A 15 9.420 -3.113 -2.564 1.00 0.00 H new ATOM 0 HB ILE A 15 7.569 -4.011 -3.610 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.497 -2.496 -6.052 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.506 -3.728 -5.320 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.936 -2.573 -4.837 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.264 -1.912 -3.217 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.028 -1.180 -4.648 1.00 0.00 H new ATOM 0 HD11 ILE A 15 8.058 -4.712 -7.080 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.636 -5.375 -5.483 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.612 -4.123 -6.226 1.00 0.00 H new ATOM 231 N ALA A 16 9.315 -0.756 -4.819 1.00 0.00 N ATOM 232 CA ALA A 16 10.090 0.108 -5.686 1.00 0.00 C ATOM 233 C ALA A 16 10.949 1.059 -4.857 1.00 0.00 C ATOM 234 O ALA A 16 12.095 1.330 -5.215 1.00 0.00 O ATOM 235 CB ALA A 16 9.157 0.914 -6.592 1.00 0.00 C ATOM 0 H ALA A 16 8.305 -0.651 -4.919 1.00 0.00 H new ATOM 0 HA ALA A 16 10.742 -0.512 -6.301 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.748 1.561 -7.240 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.564 0.233 -7.202 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.493 1.524 -5.980 1.00 0.00 H new ATOM 241 N LYS A 17 10.402 1.577 -3.748 1.00 0.00 N ATOM 242 CA LYS A 17 11.169 2.495 -2.918 1.00 0.00 C ATOM 243 C LYS A 17 12.154 1.740 -2.025 1.00 0.00 C ATOM 244 O LYS A 17 13.223 2.259 -1.703 1.00 0.00 O ATOM 245 CB LYS A 17 10.242 3.356 -2.057 1.00 0.00 C ATOM 246 CG LYS A 17 11.063 4.429 -1.338 1.00 0.00 C ATOM 247 CD LYS A 17 10.135 5.283 -0.470 1.00 0.00 C ATOM 248 CE LYS A 17 10.921 6.453 0.129 1.00 0.00 C ATOM 249 NZ LYS A 17 11.037 7.542 -0.882 1.00 0.00 N ATOM 0 H LYS A 17 9.458 1.379 -3.418 1.00 0.00 H new ATOM 0 HA LYS A 17 11.734 3.145 -3.586 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.480 3.823 -2.680 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.721 2.733 -1.330 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.830 3.962 -0.720 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.578 5.056 -2.065 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.305 5.658 -1.068 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.705 4.676 0.326 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.418 6.823 1.022 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.912 6.120 0.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.571 8.337 -0.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.534 7.184 -1.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 10.087 7.866 -1.154 1.00 0.00 H new ATOM 263 N HIS A 18 11.800 0.518 -1.625 1.00 0.00 N ATOM 264 CA HIS A 18 12.690 -0.266 -0.768 1.00 0.00 C ATOM 265 C HIS A 18 14.129 -0.174 -1.274 1.00 0.00 C ATOM 266 O HIS A 18 15.058 0.039 -0.495 1.00 0.00 O ATOM 267 CB HIS A 18 12.246 -1.735 -0.732 1.00 0.00 C ATOM 268 CG HIS A 18 13.374 -2.597 -0.231 1.00 0.00 C ATOM 269 ND1 HIS A 18 14.345 -2.116 0.632 1.00 0.00 N ATOM 270 CD2 HIS A 18 13.697 -3.911 -0.463 1.00 0.00 C ATOM 271 CE1 HIS A 18 15.198 -3.125 0.886 1.00 0.00 C ATOM 272 NE2 HIS A 18 14.850 -4.242 0.244 1.00 0.00 N ATOM 0 H HIS A 18 10.924 0.058 -1.873 1.00 0.00 H new ATOM 0 HA HIS A 18 12.640 0.142 0.242 1.00 0.00 H new ATOM 0 HB2 HIS A 18 11.376 -1.846 -0.084 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.944 -2.058 -1.728 1.00 0.00 H new ATOM 0 HD1 HIS A 18 14.403 -1.169 1.007 1.00 0.00 H new ATOM 0 HD2 HIS A 18 13.141 -4.585 -1.097 1.00 0.00 H new ATOM 0 HE1 HIS A 18 16.060 -3.041 1.531 1.00 0.00 H new ATOM 280 N ASN A 19 14.303 -0.336 -2.582 1.00 0.00 N ATOM 281 CA ASN A 19 15.632 -0.268 -3.179 1.00 0.00 C ATOM 282 C ASN A 19 15.538 -0.310 -4.701 1.00 0.00 C ATOM 283 O ASN A 19 16.552 -0.219 -5.393 1.00 0.00 O ATOM 284 CB ASN A 19 16.486 -1.438 -2.686 1.00 0.00 C ATOM 285 CG ASN A 19 17.855 -1.402 -3.358 1.00 0.00 C ATOM 286 OD1 ASN A 19 18.162 -2.258 -4.188 1.00 0.00 O ATOM 287 ND2 ASN A 19 18.700 -0.458 -3.047 1.00 0.00 N ATOM 0 H ASN A 19 13.547 -0.514 -3.244 1.00 0.00 H new ATOM 0 HA ASN A 19 16.097 0.672 -2.881 1.00 0.00 H new ATOM 0 HB2 ASN A 19 16.601 -1.384 -1.603 1.00 0.00 H new ATOM 0 HB3 ASN A 19 15.988 -2.382 -2.907 1.00 0.00 H new ATOM 0 HD21 ASN A 19 19.617 -0.428 -3.492 1.00 0.00 H new ATOM 0 HD22 ASN A 19 18.443 0.250 -2.359 1.00 0.00 H new HETATM 294 N NH2 A 20 14.371 -0.443 -5.269 1.00 0.00 N TER 297 NH2 A 20