USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 178 hydrogens (15 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 21 LYN HA : A 21 LYN CA : A 21 LYN N :(H bumps) USER MOD NoAdj-H: A 21 LYN H2 : A 21 LYN NT : A 21 LYN C :(H bumps) USER MOD NoAdj-H: A 21 LYN H2 : A 21 LYN N : A 20 LYS C :(H bumps) USER MOD NoAdj-H: A 21 LYN H : A 21 LYN N : A 20 LYS C :(H bumps) USER MOD Set 1.1: A 17 MET CE :methyl -145:sc= -2.38 (180deg=-4.99!) USER MOD Set 1.2: A 20 LYS NZ :NH3+ -133:sc= -0.579 (180deg=0) USER MOD Set 2.1: A 11 SER OG : rot 80:sc= -0.299 USER MOD Set 2.2: A 15 LYS NZ :NH3+ -141:sc= 0.948 (180deg=-0.423) USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=-0.098) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.496 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0539 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.599 X(o=-0.6,f=-0.6) USER MOD Single : A 21 LYN NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 2.070 5.076 1.307 1.00 0.00 N ATOM 2 CA HIS A 1 2.475 5.048 -0.127 1.00 0.00 C ATOM 3 C HIS A 1 3.704 4.151 -0.292 1.00 0.00 C ATOM 4 O HIS A 1 3.621 3.057 -0.813 1.00 0.00 O ATOM 5 CB HIS A 1 2.814 6.467 -0.589 1.00 0.00 C ATOM 6 CG HIS A 1 2.965 6.484 -2.085 1.00 0.00 C ATOM 7 ND1 HIS A 1 1.902 6.231 -2.938 1.00 0.00 N ATOM 8 CD2 HIS A 1 4.047 6.722 -2.895 1.00 0.00 C ATOM 9 CE1 HIS A 1 2.364 6.321 -4.199 1.00 0.00 C ATOM 10 NE2 HIS A 1 3.666 6.619 -4.230 1.00 0.00 N ATOM 0 H1 HIS A 1 1.235 5.685 1.420 1.00 0.00 H new ATOM 0 H2 HIS A 1 1.840 4.112 1.622 1.00 0.00 H new ATOM 0 H3 HIS A 1 2.852 5.450 1.881 1.00 0.00 H new ATOM 0 HA HIS A 1 1.655 4.656 -0.729 1.00 0.00 H new ATOM 0 HB2 HIS A 1 2.028 7.158 -0.284 1.00 0.00 H new ATOM 0 HB3 HIS A 1 3.736 6.805 -0.116 1.00 0.00 H new ATOM 0 HD2 HIS A 1 5.043 6.954 -2.549 1.00 0.00 H new ATOM 0 HE1 HIS A 1 1.756 6.171 -5.079 1.00 0.00 H new ATOM 0 HE2 HIS A 1 4.254 6.744 -5.054 1.00 0.00 H new ATOM 20 N SER A 2 4.844 4.607 0.149 1.00 0.00 N ATOM 21 CA SER A 2 6.079 3.785 0.019 1.00 0.00 C ATOM 22 C SER A 2 6.309 3.435 -1.456 1.00 0.00 C ATOM 23 O SER A 2 5.401 3.482 -2.261 1.00 0.00 O ATOM 24 CB SER A 2 5.922 2.497 0.827 1.00 0.00 C ATOM 25 OG SER A 2 5.726 2.823 2.197 1.00 0.00 O ATOM 0 H SER A 2 4.973 5.515 0.595 1.00 0.00 H new ATOM 0 HA SER A 2 6.931 4.350 0.396 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.075 1.921 0.454 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.808 1.872 0.713 1.00 0.00 H new ATOM 0 HG SER A 2 5.623 1.999 2.718 1.00 0.00 H new ATOM 31 N ASP A 3 7.516 3.086 -1.818 1.00 0.00 N ATOM 32 CA ASP A 3 7.794 2.738 -3.242 1.00 0.00 C ATOM 33 C ASP A 3 9.257 2.291 -3.391 1.00 0.00 C ATOM 34 O ASP A 3 10.080 3.027 -3.899 1.00 0.00 O ATOM 35 CB ASP A 3 7.560 3.973 -4.111 1.00 0.00 C ATOM 36 CG ASP A 3 7.326 3.544 -5.560 1.00 0.00 C ATOM 37 OD1 ASP A 3 6.193 3.232 -5.890 1.00 0.00 O ATOM 38 OD2 ASP A 3 8.283 3.533 -6.317 1.00 0.00 O ATOM 0 H ASP A 3 8.318 3.027 -1.191 1.00 0.00 H new ATOM 0 HA ASP A 3 7.134 1.929 -3.553 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.699 4.531 -3.743 1.00 0.00 H new ATOM 0 HB3 ASP A 3 8.421 4.639 -4.053 1.00 0.00 H new ATOM 43 N GLY A 4 9.602 1.106 -2.947 1.00 0.00 N ATOM 44 CA GLY A 4 11.023 0.663 -3.071 1.00 0.00 C ATOM 45 C GLY A 4 11.874 1.503 -2.121 1.00 0.00 C ATOM 46 O GLY A 4 11.758 1.391 -0.918 1.00 0.00 O ATOM 0 H GLY A 4 8.969 0.436 -2.510 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.113 -0.395 -2.826 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.370 0.783 -4.097 1.00 0.00 H new ATOM 50 N ILE A 5 12.716 2.352 -2.653 1.00 0.00 N ATOM 51 CA ILE A 5 13.566 3.216 -1.779 1.00 0.00 C ATOM 52 C ILE A 5 12.748 3.696 -0.576 1.00 0.00 C ATOM 53 O ILE A 5 13.282 3.961 0.482 1.00 0.00 O ATOM 54 CB ILE A 5 14.069 4.414 -2.590 1.00 0.00 C ATOM 55 CG1 ILE A 5 14.555 5.528 -1.645 1.00 0.00 C ATOM 56 CG2 ILE A 5 12.940 4.930 -3.479 1.00 0.00 C ATOM 57 CD1 ILE A 5 13.369 6.362 -1.146 1.00 0.00 C ATOM 0 H ILE A 5 12.852 2.484 -3.655 1.00 0.00 H new ATOM 0 HA ILE A 5 14.421 2.645 -1.416 1.00 0.00 H new ATOM 0 HB ILE A 5 14.906 4.103 -3.215 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.082 5.090 -0.797 1.00 0.00 H new ATOM 0 HG13 ILE A 5 15.266 6.170 -2.165 1.00 0.00 H new ATOM 0 HG21 ILE A 5 13.294 5.783 -4.058 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.620 4.139 -4.157 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.099 5.237 -2.857 1.00 0.00 H new ATOM 0 HD11 ILE A 5 13.730 7.145 -0.479 1.00 0.00 H new ATOM 0 HD12 ILE A 5 12.860 6.816 -1.996 1.00 0.00 H new ATOM 0 HD13 ILE A 5 12.673 5.719 -0.607 1.00 0.00 H new ATOM 69 N PHE A 6 11.456 3.805 -0.724 1.00 0.00 N ATOM 70 CA PHE A 6 10.616 4.257 0.415 1.00 0.00 C ATOM 71 C PHE A 6 9.813 3.073 0.960 1.00 0.00 C ATOM 72 O PHE A 6 8.633 2.943 0.702 1.00 0.00 O ATOM 73 CB PHE A 6 9.654 5.339 -0.065 1.00 0.00 C ATOM 74 CG PHE A 6 9.900 6.597 0.723 1.00 0.00 C ATOM 75 CD1 PHE A 6 9.399 6.715 2.023 1.00 0.00 C ATOM 76 CD2 PHE A 6 10.628 7.643 0.152 1.00 0.00 C ATOM 77 CE1 PHE A 6 9.626 7.886 2.755 1.00 0.00 C ATOM 78 CE2 PHE A 6 10.857 8.815 0.881 1.00 0.00 C ATOM 79 CZ PHE A 6 10.356 8.938 2.183 1.00 0.00 C ATOM 0 H PHE A 6 10.948 3.600 -1.585 1.00 0.00 H new ATOM 0 HA PHE A 6 11.256 4.656 1.202 1.00 0.00 H new ATOM 0 HB2 PHE A 6 9.799 5.527 -1.129 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.623 5.010 0.063 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.838 5.903 2.462 1.00 0.00 H new ATOM 0 HD2 PHE A 6 11.014 7.547 -0.852 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.239 7.979 3.759 1.00 0.00 H new ATOM 0 HE2 PHE A 6 11.420 9.624 0.440 1.00 0.00 H new ATOM 0 HZ PHE A 6 10.532 9.843 2.746 1.00 0.00 H new ATOM 89 N THR A 7 10.437 2.207 1.714 1.00 0.00 N ATOM 90 CA THR A 7 9.699 1.041 2.270 1.00 0.00 C ATOM 91 C THR A 7 10.645 0.205 3.130 1.00 0.00 C ATOM 92 O THR A 7 11.509 0.730 3.804 1.00 0.00 O ATOM 93 CB THR A 7 9.147 0.187 1.126 1.00 0.00 C ATOM 94 OG1 THR A 7 8.365 -0.871 1.662 1.00 0.00 O ATOM 95 CG2 THR A 7 10.302 -0.394 0.311 1.00 0.00 C ATOM 0 H THR A 7 11.424 2.258 1.967 1.00 0.00 H new ATOM 0 HA THR A 7 8.870 1.394 2.883 1.00 0.00 H new ATOM 0 HB THR A 7 8.528 0.808 0.479 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.009 -1.418 0.931 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.904 -1.001 -0.502 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.901 0.418 -0.102 1.00 0.00 H new ATOM 0 HG23 THR A 7 10.926 -1.014 0.955 1.00 0.00 H new ATOM 103 N ASP A 8 10.491 -1.090 3.123 1.00 0.00 N ATOM 104 CA ASP A 8 11.386 -1.939 3.952 1.00 0.00 C ATOM 105 C ASP A 8 12.524 -2.488 3.092 1.00 0.00 C ATOM 106 O ASP A 8 13.683 -2.287 3.394 1.00 0.00 O ATOM 107 CB ASP A 8 10.587 -3.097 4.546 1.00 0.00 C ATOM 108 CG ASP A 8 11.522 -4.012 5.338 1.00 0.00 C ATOM 109 OD1 ASP A 8 12.289 -3.496 6.135 1.00 0.00 O ATOM 110 OD2 ASP A 8 11.456 -5.213 5.135 1.00 0.00 O ATOM 0 H ASP A 8 9.788 -1.593 2.582 1.00 0.00 H new ATOM 0 HA ASP A 8 11.806 -1.337 4.758 1.00 0.00 H new ATOM 0 HB2 ASP A 8 9.800 -2.714 5.196 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.098 -3.660 3.751 1.00 0.00 H new ATOM 115 N SER A 9 12.202 -3.184 2.030 1.00 0.00 N ATOM 116 CA SER A 9 13.272 -3.748 1.151 1.00 0.00 C ATOM 117 C SER A 9 14.425 -2.745 1.038 1.00 0.00 C ATOM 118 O SER A 9 15.524 -2.993 1.492 1.00 0.00 O ATOM 119 CB SER A 9 12.712 -4.013 -0.243 1.00 0.00 C ATOM 120 OG SER A 9 11.381 -3.517 -0.320 1.00 0.00 O ATOM 0 H SER A 9 11.247 -3.386 1.734 1.00 0.00 H new ATOM 0 HA SER A 9 13.631 -4.681 1.586 1.00 0.00 H new ATOM 0 HB2 SER A 9 13.336 -3.530 -0.995 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.726 -5.082 -0.455 1.00 0.00 H new ATOM 0 HG SER A 9 11.021 -3.685 -1.216 1.00 0.00 H new ATOM 126 N TYR A 10 14.181 -1.611 0.438 1.00 0.00 N ATOM 127 CA TYR A 10 15.255 -0.593 0.299 1.00 0.00 C ATOM 128 C TYR A 10 16.021 -0.475 1.620 1.00 0.00 C ATOM 129 O TYR A 10 17.226 -0.571 1.662 1.00 0.00 O ATOM 130 CB TYR A 10 14.620 0.752 -0.099 1.00 0.00 C ATOM 131 CG TYR A 10 14.803 1.805 0.980 1.00 0.00 C ATOM 132 CD1 TYR A 10 15.940 2.623 0.977 1.00 0.00 C ATOM 133 CD2 TYR A 10 13.834 1.959 1.979 1.00 0.00 C ATOM 134 CE1 TYR A 10 16.106 3.593 1.972 1.00 0.00 C ATOM 135 CE2 TYR A 10 14.001 2.928 2.974 1.00 0.00 C ATOM 136 CZ TYR A 10 15.137 3.746 2.971 1.00 0.00 C ATOM 137 OH TYR A 10 15.302 4.703 3.952 1.00 0.00 O ATOM 0 H TYR A 10 13.280 -1.348 0.038 1.00 0.00 H new ATOM 0 HA TYR A 10 15.961 -0.889 -0.477 1.00 0.00 H new ATOM 0 HB2 TYR A 10 15.067 1.104 -1.029 1.00 0.00 H new ATOM 0 HB3 TYR A 10 13.556 0.609 -0.290 1.00 0.00 H new ATOM 0 HD1 TYR A 10 16.688 2.505 0.207 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.957 1.329 1.981 1.00 0.00 H new ATOM 0 HE1 TYR A 10 16.982 4.224 1.969 1.00 0.00 H new ATOM 0 HE2 TYR A 10 13.253 3.045 3.745 1.00 0.00 H new ATOM 0 HH TYR A 10 14.538 4.677 4.566 1.00 0.00 H new ATOM 147 N SER A 11 15.326 -0.263 2.696 1.00 0.00 N ATOM 148 CA SER A 11 16.014 -0.134 4.005 1.00 0.00 C ATOM 149 C SER A 11 17.027 -1.273 4.155 1.00 0.00 C ATOM 150 O SER A 11 18.069 -1.117 4.761 1.00 0.00 O ATOM 151 CB SER A 11 14.968 -0.201 5.115 1.00 0.00 C ATOM 152 OG SER A 11 15.613 -0.105 6.379 1.00 0.00 O ATOM 0 H SER A 11 14.310 -0.173 2.727 1.00 0.00 H new ATOM 0 HA SER A 11 16.544 0.817 4.067 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.247 0.609 5.000 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.411 -1.136 5.049 1.00 0.00 H new ATOM 0 HG SER A 11 15.820 0.834 6.570 1.00 0.00 H new ATOM 158 N ARG A 12 16.728 -2.415 3.600 1.00 0.00 N ATOM 159 CA ARG A 12 17.672 -3.571 3.699 1.00 0.00 C ATOM 160 C ARG A 12 18.644 -3.562 2.508 1.00 0.00 C ATOM 161 O ARG A 12 19.760 -4.035 2.603 1.00 0.00 O ATOM 162 CB ARG A 12 16.876 -4.890 3.729 1.00 0.00 C ATOM 163 CG ARG A 12 16.368 -5.266 2.330 1.00 0.00 C ATOM 164 CD ARG A 12 16.438 -6.785 2.157 1.00 0.00 C ATOM 165 NE ARG A 12 17.834 -7.248 2.394 1.00 0.00 N ATOM 166 CZ ARG A 12 18.564 -7.658 1.393 1.00 0.00 C ATOM 167 NH1 ARG A 12 18.277 -8.780 0.793 1.00 0.00 N ATOM 168 NH2 ARG A 12 19.582 -6.945 0.993 1.00 0.00 N ATOM 0 H ARG A 12 15.870 -2.601 3.081 1.00 0.00 H new ATOM 0 HA ARG A 12 18.250 -3.484 4.619 1.00 0.00 H new ATOM 0 HB2 ARG A 12 17.507 -5.690 4.116 1.00 0.00 H new ATOM 0 HB3 ARG A 12 16.031 -4.792 4.411 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.343 -4.920 2.198 1.00 0.00 H new ATOM 0 HG3 ARG A 12 16.971 -4.774 1.567 1.00 0.00 H new ATOM 0 HD2 ARG A 12 15.758 -7.273 2.855 1.00 0.00 H new ATOM 0 HD3 ARG A 12 16.117 -7.063 1.153 1.00 0.00 H new ATOM 0 HE ARG A 12 18.219 -7.245 3.338 1.00 0.00 H new ATOM 0 HH11 ARG A 12 17.482 -9.337 1.106 1.00 0.00 H new ATOM 0 HH12 ARG A 12 18.848 -9.100 0.011 1.00 0.00 H new ATOM 0 HH21 ARG A 12 19.806 -6.068 1.463 1.00 0.00 H new ATOM 0 HH22 ARG A 12 20.153 -7.265 0.211 1.00 0.00 H new ATOM 182 N TYR A 13 18.228 -3.028 1.390 1.00 0.00 N ATOM 183 CA TYR A 13 19.118 -2.984 0.192 1.00 0.00 C ATOM 184 C TYR A 13 19.945 -1.691 0.237 1.00 0.00 C ATOM 185 O TYR A 13 21.136 -1.696 0.000 1.00 0.00 O ATOM 186 CB TYR A 13 18.237 -3.074 -1.083 1.00 0.00 C ATOM 187 CG TYR A 13 18.481 -1.925 -2.051 1.00 0.00 C ATOM 188 CD1 TYR A 13 19.776 -1.646 -2.508 1.00 0.00 C ATOM 189 CD2 TYR A 13 17.403 -1.146 -2.499 1.00 0.00 C ATOM 190 CE1 TYR A 13 19.994 -0.594 -3.404 1.00 0.00 C ATOM 191 CE2 TYR A 13 17.622 -0.095 -3.397 1.00 0.00 C ATOM 192 CZ TYR A 13 18.917 0.182 -3.849 1.00 0.00 C ATOM 193 OH TYR A 13 19.133 1.219 -4.734 1.00 0.00 O ATOM 0 H TYR A 13 17.304 -2.618 1.254 1.00 0.00 H new ATOM 0 HA TYR A 13 19.813 -3.823 0.180 1.00 0.00 H new ATOM 0 HB2 TYR A 13 18.435 -4.018 -1.590 1.00 0.00 H new ATOM 0 HB3 TYR A 13 17.186 -3.082 -0.793 1.00 0.00 H new ATOM 0 HD1 TYR A 13 20.608 -2.245 -2.168 1.00 0.00 H new ATOM 0 HD2 TYR A 13 16.403 -1.358 -2.150 1.00 0.00 H new ATOM 0 HE1 TYR A 13 20.994 -0.380 -3.753 1.00 0.00 H new ATOM 0 HE2 TYR A 13 16.791 0.503 -3.741 1.00 0.00 H new ATOM 0 HH TYR A 13 18.280 1.655 -4.942 1.00 0.00 H new ATOM 203 N ARG A 14 19.320 -0.591 0.543 1.00 0.00 N ATOM 204 CA ARG A 14 20.061 0.704 0.611 1.00 0.00 C ATOM 205 C ARG A 14 21.404 0.491 1.315 1.00 0.00 C ATOM 206 O ARG A 14 22.457 0.681 0.738 1.00 0.00 O ATOM 207 CB ARG A 14 19.239 1.732 1.399 1.00 0.00 C ATOM 208 CG ARG A 14 19.932 3.093 1.340 1.00 0.00 C ATOM 209 CD ARG A 14 19.700 3.843 2.653 1.00 0.00 C ATOM 210 NE ARG A 14 20.356 5.179 2.584 1.00 0.00 N ATOM 211 CZ ARG A 14 19.629 6.260 2.504 1.00 0.00 C ATOM 212 NH1 ARG A 14 18.775 6.543 3.450 1.00 0.00 N ATOM 213 NH2 ARG A 14 19.756 7.057 1.479 1.00 0.00 N ATOM 0 H ARG A 14 18.323 -0.529 0.750 1.00 0.00 H new ATOM 0 HA ARG A 14 20.230 1.071 -0.401 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.234 1.806 0.983 1.00 0.00 H new ATOM 0 HB3 ARG A 14 19.133 1.411 2.435 1.00 0.00 H new ATOM 0 HG2 ARG A 14 21.000 2.962 1.168 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.544 3.674 0.504 1.00 0.00 H new ATOM 0 HD2 ARG A 14 18.631 3.960 2.834 1.00 0.00 H new ATOM 0 HD3 ARG A 14 20.104 3.270 3.488 1.00 0.00 H new ATOM 0 HE ARG A 14 21.373 5.249 2.599 1.00 0.00 H new ATOM 0 HH11 ARG A 14 18.676 5.919 4.251 1.00 0.00 H new ATOM 0 HH12 ARG A 14 18.207 7.388 3.388 1.00 0.00 H new ATOM 0 HH21 ARG A 14 20.423 6.835 0.740 1.00 0.00 H new ATOM 0 HH22 ARG A 14 19.188 7.902 1.416 1.00 0.00 H new ATOM 227 N LYS A 15 21.375 0.102 2.561 1.00 0.00 N ATOM 228 CA LYS A 15 22.647 -0.118 3.308 1.00 0.00 C ATOM 229 C LYS A 15 23.625 -0.922 2.446 1.00 0.00 C ATOM 230 O LYS A 15 24.769 -0.549 2.280 1.00 0.00 O ATOM 231 CB LYS A 15 22.354 -0.888 4.597 1.00 0.00 C ATOM 232 CG LYS A 15 21.765 0.065 5.639 1.00 0.00 C ATOM 233 CD LYS A 15 20.248 -0.121 5.701 1.00 0.00 C ATOM 234 CE LYS A 15 19.688 0.643 6.902 1.00 0.00 C ATOM 235 NZ LYS A 15 18.255 0.283 7.096 1.00 0.00 N ATOM 0 H LYS A 15 20.524 -0.073 3.095 1.00 0.00 H new ATOM 0 HA LYS A 15 23.092 0.847 3.550 1.00 0.00 H new ATOM 0 HB2 LYS A 15 21.656 -1.701 4.397 1.00 0.00 H new ATOM 0 HB3 LYS A 15 23.269 -1.340 4.979 1.00 0.00 H new ATOM 0 HG2 LYS A 15 22.206 -0.130 6.616 1.00 0.00 H new ATOM 0 HG3 LYS A 15 22.005 1.096 5.381 1.00 0.00 H new ATOM 0 HD2 LYS A 15 19.789 0.240 4.781 1.00 0.00 H new ATOM 0 HD3 LYS A 15 20.004 -1.180 5.785 1.00 0.00 H new ATOM 0 HE2 LYS A 15 20.259 0.402 7.798 1.00 0.00 H new ATOM 0 HE3 LYS A 15 19.786 1.717 6.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 17.718 1.131 7.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 17.870 -0.101 6.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 18.175 -0.433 7.846 1.00 0.00 H new ATOM 249 N GLN A 16 23.186 -2.026 1.904 1.00 0.00 N ATOM 250 CA GLN A 16 24.095 -2.856 1.058 1.00 0.00 C ATOM 251 C GLN A 16 24.911 -1.946 0.138 1.00 0.00 C ATOM 252 O GLN A 16 26.079 -2.178 -0.102 1.00 0.00 O ATOM 253 CB GLN A 16 23.270 -3.829 0.208 1.00 0.00 C ATOM 254 CG GLN A 16 22.699 -4.938 1.097 1.00 0.00 C ATOM 255 CD GLN A 16 23.816 -5.532 1.956 1.00 0.00 C ATOM 256 OE1 GLN A 16 23.779 -5.446 3.167 1.00 0.00 O ATOM 257 NE2 GLN A 16 24.817 -6.136 1.376 1.00 0.00 N ATOM 0 H GLN A 16 22.239 -2.390 2.010 1.00 0.00 H new ATOM 0 HA GLN A 16 24.767 -3.421 1.704 1.00 0.00 H new ATOM 0 HB2 GLN A 16 22.460 -3.295 -0.289 1.00 0.00 H new ATOM 0 HB3 GLN A 16 23.894 -4.262 -0.574 1.00 0.00 H new ATOM 0 HG2 GLN A 16 21.910 -4.538 1.734 1.00 0.00 H new ATOM 0 HG3 GLN A 16 22.247 -5.716 0.481 1.00 0.00 H new ATOM 0 HE21 GLN A 16 24.849 -6.209 0.359 1.00 0.00 H new ATOM 0 HE22 GLN A 16 25.567 -6.535 1.940 1.00 0.00 H new ATOM 266 N MET A 17 24.307 -0.912 -0.378 1.00 0.00 N ATOM 267 CA MET A 17 25.051 0.011 -1.282 1.00 0.00 C ATOM 268 C MET A 17 26.402 0.361 -0.658 1.00 0.00 C ATOM 269 O MET A 17 27.428 -0.148 -1.061 1.00 0.00 O ATOM 270 CB MET A 17 24.237 1.290 -1.489 1.00 0.00 C ATOM 271 CG MET A 17 22.976 0.969 -2.292 1.00 0.00 C ATOM 272 SD MET A 17 23.393 0.853 -4.050 1.00 0.00 S ATOM 273 CE MET A 17 23.302 -0.949 -4.186 1.00 0.00 C ATOM 0 H MET A 17 23.331 -0.666 -0.213 1.00 0.00 H new ATOM 0 HA MET A 17 25.212 -0.476 -2.244 1.00 0.00 H new ATOM 0 HB2 MET A 17 23.967 1.722 -0.525 1.00 0.00 H new ATOM 0 HB3 MET A 17 24.836 2.034 -2.015 1.00 0.00 H new ATOM 0 HG2 MET A 17 22.542 0.030 -1.948 1.00 0.00 H new ATOM 0 HG3 MET A 17 22.225 1.744 -2.136 1.00 0.00 H new ATOM 0 HE1 MET A 17 24.056 -1.299 -4.891 1.00 0.00 H new ATOM 0 HE2 MET A 17 23.483 -1.397 -3.209 1.00 0.00 H new ATOM 0 HE3 MET A 17 22.312 -1.238 -4.540 1.00 0.00 H new ATOM 283 N ALA A 18 26.409 1.227 0.318 1.00 0.00 N ATOM 284 CA ALA A 18 27.696 1.611 0.966 1.00 0.00 C ATOM 285 C ALA A 18 28.553 0.366 1.174 1.00 0.00 C ATOM 286 O ALA A 18 29.673 0.289 0.708 1.00 0.00 O ATOM 287 CB ALA A 18 27.410 2.267 2.318 1.00 0.00 C ATOM 0 H ALA A 18 25.580 1.685 0.695 1.00 0.00 H new ATOM 0 HA ALA A 18 28.229 2.315 0.327 1.00 0.00 H new ATOM 0 HB1 ALA A 18 28.350 2.548 2.792 1.00 0.00 H new ATOM 0 HB2 ALA A 18 26.799 3.157 2.169 1.00 0.00 H new ATOM 0 HB3 ALA A 18 26.877 1.564 2.958 1.00 0.00 H new ATOM 293 N VAL A 19 28.032 -0.606 1.869 1.00 0.00 N ATOM 294 CA VAL A 19 28.808 -1.862 2.113 1.00 0.00 C ATOM 295 C VAL A 19 29.590 -2.238 0.844 1.00 0.00 C ATOM 296 O VAL A 19 30.786 -2.448 0.885 1.00 0.00 O ATOM 297 CB VAL A 19 27.840 -2.997 2.491 1.00 0.00 C ATOM 298 CG1 VAL A 19 28.467 -4.359 2.171 1.00 0.00 C ATOM 299 CG2 VAL A 19 27.536 -2.932 3.991 1.00 0.00 C ATOM 0 H VAL A 19 27.099 -0.588 2.281 1.00 0.00 H new ATOM 0 HA VAL A 19 29.511 -1.705 2.931 1.00 0.00 H new ATOM 0 HB VAL A 19 26.921 -2.878 1.917 1.00 0.00 H new ATOM 0 HG11 VAL A 19 27.771 -5.153 2.443 1.00 0.00 H new ATOM 0 HG12 VAL A 19 28.685 -4.418 1.105 1.00 0.00 H new ATOM 0 HG13 VAL A 19 29.391 -4.476 2.737 1.00 0.00 H new ATOM 0 HG21 VAL A 19 26.850 -3.736 4.258 1.00 0.00 H new ATOM 0 HG22 VAL A 19 28.462 -3.042 4.555 1.00 0.00 H new ATOM 0 HG23 VAL A 19 27.079 -1.971 4.228 1.00 0.00 H new ATOM 309 N LYS A 20 28.927 -2.327 -0.280 1.00 0.00 N ATOM 310 CA LYS A 20 29.638 -2.692 -1.538 1.00 0.00 C ATOM 311 C LYS A 20 30.358 -1.464 -2.103 1.00 0.00 C ATOM 312 O LYS A 20 30.239 -1.148 -3.271 1.00 0.00 O ATOM 313 CB LYS A 20 28.624 -3.203 -2.564 1.00 0.00 C ATOM 314 CG LYS A 20 27.679 -4.204 -1.894 1.00 0.00 C ATOM 315 CD LYS A 20 26.553 -4.569 -2.863 1.00 0.00 C ATOM 316 CE LYS A 20 25.733 -3.319 -3.187 1.00 0.00 C ATOM 317 NZ LYS A 20 25.876 -2.994 -4.635 1.00 0.00 N ATOM 0 H LYS A 20 27.925 -2.163 -0.379 1.00 0.00 H new ATOM 0 HA LYS A 20 30.370 -3.471 -1.325 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.055 -2.369 -2.975 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.142 -3.678 -3.398 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.228 -5.100 -1.603 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.264 -3.774 -0.982 1.00 0.00 H new ATOM 0 HD2 LYS A 20 26.969 -4.991 -3.778 1.00 0.00 H new ATOM 0 HD3 LYS A 20 25.913 -5.333 -2.422 1.00 0.00 H new ATOM 0 HE2 LYS A 20 24.684 -3.485 -2.942 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.073 -2.480 -2.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 26.075 -1.979 -4.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 26.659 -3.546 -5.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 24.994 -3.230 -5.132 1.00 0.00 H new HETATM 331 N LYN A 21 31.107 -0.770 -1.288 1.00 0.00 N HETATM 332 CA LYN A 21 31.834 0.433 -1.784 1.00 0.00 C HETATM 333 CB LYN A 21 30.836 1.423 -2.389 1.00 0.00 C HETATM 334 CG LYN A 21 29.848 1.876 -1.313 1.00 0.00 C HETATM 335 CD LYN A 21 29.147 3.157 -1.770 1.00 0.00 C HETATM 336 CE LYN A 21 29.995 4.369 -1.382 1.00 0.00 C HETATM 337 NZ LYN A 21 29.569 4.865 -0.043 1.00 0.00 N HETATM 338 C LYN A 21 32.571 1.098 -0.620 1.00 0.00 C HETATM 339 O LYN A 21 32.466 0.668 0.511 1.00 0.00 O HETATM 340 NT LYN A 21 33.320 2.141 -0.852 1.00 0.00 N HETATM 0 HZ3 LYN A 21 30.134 5.673 0.216 1.00 0.00 H new HETATM 0 HZ2 LYN A 21 28.586 5.135 -0.077 1.00 0.00 H new HETATM 0 HZ1 LYN A 21 29.695 4.127 0.649 1.00 0.00 H new HETATM 0 HG3 LYN A 21 29.113 1.093 -1.127 1.00 0.00 H new HETATM 0 HG2 LYN A 21 30.372 2.051 -0.373 1.00 0.00 H new HETATM 0 HE3 LYN A 21 31.050 4.097 -1.362 1.00 0.00 H new HETATM 0 HE2 LYN A 21 29.883 5.158 -2.126 1.00 0.00 H new HETATM 0 HD3 LYN A 21 28.996 3.136 -2.849 1.00 0.00 H new HETATM 0 HD2 LYN A 21 28.161 3.228 -1.311 1.00 0.00 H new HETATM 0 HB3 LYN A 21 31.365 2.284 -2.798 1.00 0.00 H new HETATM 0 HB2 LYN A 21 30.300 0.956 -3.216 1.00 0.00 H new HETATM 0 HA LYN A 21 32.553 0.133 -2.547 1.00 0.00 H new HETATM 0 H LYN A 21 33.102 3.130 -0.977 1.00 0.00 H new TER 356 LYN A 21