USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=8 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 N : A 20 LYS C :(H bumps) USER MOD NoAdj-H: A 21 LYN H : A 21 LYN NT : A 21 LYN C :(H bumps) USER MOD Set 1.1: A 17 MET CE :methyl -123:sc= -1.09 (180deg=-2.73!) USER MOD Set 1.2: A 20 LYS NZ :NH3+ -139:sc= -0.0757 (180deg=0) USER MOD Single : A 1 HIS : no HD1:sc= -0.189 X(o=-0.19,f=-0.00036) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -66:sc= 0.421 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.346! USER MOD Single : A 9 SER OG : rot 180:sc= 0.0127 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -1.23! C(o=-1.2!,f=-2.8!) USER MOD Single : A 21 LYN NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 2.080 3.010 2.008 1.00 0.00 N ATOM 2 CA HIS A 1 2.231 3.325 0.560 1.00 0.00 C ATOM 3 C HIS A 1 3.534 2.713 0.039 1.00 0.00 C ATOM 4 O HIS A 1 3.526 1.750 -0.701 1.00 0.00 O ATOM 5 CB HIS A 1 2.268 4.842 0.368 1.00 0.00 C ATOM 6 CG HIS A 1 2.132 5.166 -1.094 1.00 0.00 C ATOM 7 ND1 HIS A 1 2.232 6.462 -1.577 1.00 0.00 N ATOM 8 CD2 HIS A 1 1.904 4.374 -2.192 1.00 0.00 C ATOM 9 CE1 HIS A 1 2.066 6.412 -2.911 1.00 0.00 C ATOM 10 NE2 HIS A 1 1.863 5.163 -3.338 1.00 0.00 N ATOM 0 H1 HIS A 1 1.195 3.425 2.363 1.00 0.00 H new ATOM 0 H2 HIS A 1 2.055 1.978 2.138 1.00 0.00 H new ATOM 0 H3 HIS A 1 2.884 3.406 2.535 1.00 0.00 H new ATOM 0 HA HIS A 1 1.387 2.910 0.008 1.00 0.00 H new ATOM 0 HB2 HIS A 1 1.461 5.310 0.932 1.00 0.00 H new ATOM 0 HB3 HIS A 1 3.204 5.246 0.755 1.00 0.00 H new ATOM 0 HD2 HIS A 1 1.776 3.302 -2.170 1.00 0.00 H new ATOM 0 HE1 HIS A 1 2.094 7.276 -3.558 1.00 0.00 H new ATOM 0 HE2 HIS A 1 1.711 4.854 -4.298 1.00 0.00 H new ATOM 20 N SER A 2 4.653 3.266 0.419 1.00 0.00 N ATOM 21 CA SER A 2 5.954 2.716 -0.055 1.00 0.00 C ATOM 22 C SER A 2 6.013 2.788 -1.581 1.00 0.00 C ATOM 23 O SER A 2 5.016 3.013 -2.240 1.00 0.00 O ATOM 24 CB SER A 2 6.082 1.259 0.386 1.00 0.00 C ATOM 25 OG SER A 2 6.451 1.213 1.758 1.00 0.00 O ATOM 0 H SER A 2 4.723 4.075 1.037 1.00 0.00 H new ATOM 0 HA SER A 2 6.770 3.300 0.370 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.137 0.737 0.234 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.830 0.748 -0.221 1.00 0.00 H new ATOM 0 HG SER A 2 7.353 1.581 1.867 1.00 0.00 H new ATOM 31 N ASP A 3 7.172 2.603 -2.152 1.00 0.00 N ATOM 32 CA ASP A 3 7.284 2.667 -3.638 1.00 0.00 C ATOM 33 C ASP A 3 8.723 2.354 -4.074 1.00 0.00 C ATOM 34 O ASP A 3 9.462 3.239 -4.457 1.00 0.00 O ATOM 35 CB ASP A 3 6.922 4.078 -4.094 1.00 0.00 C ATOM 36 CG ASP A 3 6.411 4.037 -5.535 1.00 0.00 C ATOM 37 OD1 ASP A 3 7.141 3.559 -6.388 1.00 0.00 O ATOM 38 OD2 ASP A 3 5.298 4.483 -5.761 1.00 0.00 O ATOM 0 H ASP A 3 8.043 2.411 -1.657 1.00 0.00 H new ATOM 0 HA ASP A 3 6.610 1.936 -4.084 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.159 4.498 -3.439 1.00 0.00 H new ATOM 0 HB3 ASP A 3 7.794 4.728 -4.025 1.00 0.00 H new ATOM 43 N GLY A 4 9.140 1.111 -4.021 1.00 0.00 N ATOM 44 CA GLY A 4 10.537 0.787 -4.437 1.00 0.00 C ATOM 45 C GLY A 4 11.499 1.231 -3.337 1.00 0.00 C ATOM 46 O GLY A 4 11.543 0.654 -2.270 1.00 0.00 O ATOM 0 H GLY A 4 8.579 0.317 -3.711 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.638 -0.283 -4.616 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.777 1.291 -5.373 1.00 0.00 H new ATOM 50 N ILE A 5 12.273 2.251 -3.582 1.00 0.00 N ATOM 51 CA ILE A 5 13.229 2.720 -2.538 1.00 0.00 C ATOM 52 C ILE A 5 12.487 3.047 -1.229 1.00 0.00 C ATOM 53 O ILE A 5 13.099 3.234 -0.199 1.00 0.00 O ATOM 54 CB ILE A 5 13.964 3.962 -3.045 1.00 0.00 C ATOM 55 CG1 ILE A 5 14.880 4.512 -1.937 1.00 0.00 C ATOM 56 CG2 ILE A 5 12.945 5.020 -3.466 1.00 0.00 C ATOM 57 CD1 ILE A 5 14.101 5.446 -1.002 1.00 0.00 C ATOM 0 H ILE A 5 12.286 2.779 -4.455 1.00 0.00 H new ATOM 0 HA ILE A 5 13.948 1.926 -2.335 1.00 0.00 H new ATOM 0 HB ILE A 5 14.577 3.698 -3.907 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.303 3.686 -1.365 1.00 0.00 H new ATOM 0 HG13 ILE A 5 15.716 5.051 -2.384 1.00 0.00 H new ATOM 0 HG21 ILE A 5 13.468 5.905 -3.827 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.314 4.622 -4.261 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.325 5.289 -2.611 1.00 0.00 H new ATOM 0 HD11 ILE A 5 14.768 5.823 -0.226 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.700 6.283 -1.575 1.00 0.00 H new ATOM 0 HD13 ILE A 5 13.281 4.897 -0.540 1.00 0.00 H new ATOM 69 N PHE A 6 11.180 3.116 -1.242 1.00 0.00 N ATOM 70 CA PHE A 6 10.446 3.420 0.017 1.00 0.00 C ATOM 71 C PHE A 6 9.733 2.152 0.495 1.00 0.00 C ATOM 72 O PHE A 6 8.546 1.989 0.295 1.00 0.00 O ATOM 73 CB PHE A 6 9.412 4.513 -0.248 1.00 0.00 C ATOM 74 CG PHE A 6 9.522 5.569 0.822 1.00 0.00 C ATOM 75 CD1 PHE A 6 9.338 5.223 2.166 1.00 0.00 C ATOM 76 CD2 PHE A 6 9.809 6.891 0.471 1.00 0.00 C ATOM 77 CE1 PHE A 6 9.441 6.203 3.160 1.00 0.00 C ATOM 78 CE2 PHE A 6 9.912 7.872 1.464 1.00 0.00 C ATOM 79 CZ PHE A 6 9.728 7.528 2.809 1.00 0.00 C ATOM 0 H PHE A 6 10.595 2.976 -2.066 1.00 0.00 H new ATOM 0 HA PHE A 6 11.146 3.762 0.779 1.00 0.00 H new ATOM 0 HB2 PHE A 6 9.576 4.955 -1.231 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.409 4.087 -0.254 1.00 0.00 H new ATOM 0 HD1 PHE A 6 9.117 4.201 2.436 1.00 0.00 H new ATOM 0 HD2 PHE A 6 9.951 7.156 -0.566 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.299 5.937 4.197 1.00 0.00 H new ATOM 0 HE2 PHE A 6 10.133 8.894 1.193 1.00 0.00 H new ATOM 0 HZ PHE A 6 9.807 8.285 3.576 1.00 0.00 H new ATOM 89 N THR A 7 10.443 1.245 1.114 1.00 0.00 N ATOM 90 CA THR A 7 9.790 -0.007 1.581 1.00 0.00 C ATOM 91 C THR A 7 10.820 -0.889 2.291 1.00 0.00 C ATOM 92 O THR A 7 11.707 -0.403 2.963 1.00 0.00 O ATOM 93 CB THR A 7 9.230 -0.750 0.370 1.00 0.00 C ATOM 94 OG1 THR A 7 8.736 -2.020 0.772 1.00 0.00 O ATOM 95 CG2 THR A 7 10.342 -0.929 -0.663 1.00 0.00 C ATOM 0 H THR A 7 11.440 1.319 1.314 1.00 0.00 H new ATOM 0 HA THR A 7 8.985 0.232 2.276 1.00 0.00 H new ATOM 0 HB THR A 7 8.413 -0.176 -0.068 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.376 -2.493 -0.007 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.950 -1.459 -1.531 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.713 0.048 -0.971 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.157 -1.504 -0.224 1.00 0.00 H new ATOM 103 N ASP A 8 10.711 -2.183 2.148 1.00 0.00 N ATOM 104 CA ASP A 8 11.686 -3.085 2.816 1.00 0.00 C ATOM 105 C ASP A 8 12.857 -3.357 1.872 1.00 0.00 C ATOM 106 O ASP A 8 14.003 -3.195 2.240 1.00 0.00 O ATOM 107 CB ASP A 8 11.002 -4.404 3.182 1.00 0.00 C ATOM 108 CG ASP A 8 12.059 -5.433 3.588 1.00 0.00 C ATOM 109 OD1 ASP A 8 13.027 -5.042 4.219 1.00 0.00 O ATOM 110 OD2 ASP A 8 11.883 -6.595 3.260 1.00 0.00 O ATOM 0 H ASP A 8 9.990 -2.651 1.599 1.00 0.00 H new ATOM 0 HA ASP A 8 12.056 -2.609 3.725 1.00 0.00 H new ATOM 0 HB2 ASP A 8 10.300 -4.247 4.000 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.426 -4.774 2.334 1.00 0.00 H new ATOM 115 N SER A 9 12.581 -3.769 0.661 1.00 0.00 N ATOM 116 CA SER A 9 13.687 -4.045 -0.304 1.00 0.00 C ATOM 117 C SER A 9 14.777 -2.978 -0.149 1.00 0.00 C ATOM 118 O SER A 9 15.880 -3.256 0.277 1.00 0.00 O ATOM 119 CB SER A 9 13.153 -3.999 -1.731 1.00 0.00 C ATOM 120 OG SER A 9 11.879 -3.369 -1.740 1.00 0.00 O ATOM 0 H SER A 9 11.640 -3.926 0.300 1.00 0.00 H new ATOM 0 HA SER A 9 14.099 -5.033 -0.099 1.00 0.00 H new ATOM 0 HB2 SER A 9 13.845 -3.453 -2.372 1.00 0.00 H new ATOM 0 HB3 SER A 9 13.074 -5.009 -2.134 1.00 0.00 H new ATOM 0 HG SER A 9 11.536 -3.338 -2.657 1.00 0.00 H new ATOM 126 N TYR A 10 14.469 -1.753 -0.492 1.00 0.00 N ATOM 127 CA TYR A 10 15.471 -0.659 -0.367 1.00 0.00 C ATOM 128 C TYR A 10 16.145 -0.730 1.004 1.00 0.00 C ATOM 129 O TYR A 10 17.341 -0.606 1.128 1.00 0.00 O ATOM 130 CB TYR A 10 14.756 0.690 -0.568 1.00 0.00 C ATOM 131 CG TYR A 10 14.673 1.484 0.720 1.00 0.00 C ATOM 132 CD1 TYR A 10 13.698 1.175 1.674 1.00 0.00 C ATOM 133 CD2 TYR A 10 15.566 2.537 0.948 1.00 0.00 C ATOM 134 CE1 TYR A 10 13.617 1.917 2.858 1.00 0.00 C ATOM 135 CE2 TYR A 10 15.485 3.280 2.131 1.00 0.00 C ATOM 136 CZ TYR A 10 14.510 2.970 3.087 1.00 0.00 C ATOM 137 OH TYR A 10 14.430 3.703 4.254 1.00 0.00 O ATOM 0 H TYR A 10 13.560 -1.465 -0.855 1.00 0.00 H new ATOM 0 HA TYR A 10 16.246 -0.764 -1.126 1.00 0.00 H new ATOM 0 HB2 TYR A 10 15.287 1.273 -1.320 1.00 0.00 H new ATOM 0 HB3 TYR A 10 13.751 0.514 -0.951 1.00 0.00 H new ATOM 0 HD1 TYR A 10 13.007 0.364 1.497 1.00 0.00 H new ATOM 0 HD2 TYR A 10 16.318 2.776 0.211 1.00 0.00 H new ATOM 0 HE1 TYR A 10 12.865 1.677 3.595 1.00 0.00 H new ATOM 0 HE2 TYR A 10 16.174 4.093 2.307 1.00 0.00 H new ATOM 0 HH TYR A 10 15.124 4.395 4.254 1.00 0.00 H new ATOM 147 N SER A 11 15.387 -0.923 2.035 1.00 0.00 N ATOM 148 CA SER A 11 15.996 -0.996 3.384 1.00 0.00 C ATOM 149 C SER A 11 17.074 -2.082 3.384 1.00 0.00 C ATOM 150 O SER A 11 18.080 -1.978 4.057 1.00 0.00 O ATOM 151 CB SER A 11 14.904 -1.334 4.391 1.00 0.00 C ATOM 152 OG SER A 11 15.492 -1.616 5.654 1.00 0.00 O ATOM 0 H SER A 11 14.373 -1.034 2.005 1.00 0.00 H new ATOM 0 HA SER A 11 16.453 -0.044 3.653 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.207 -0.501 4.481 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.330 -2.194 4.046 1.00 0.00 H new ATOM 0 HG SER A 11 14.789 -1.832 6.301 1.00 0.00 H new ATOM 158 N ARG A 12 16.865 -3.120 2.625 1.00 0.00 N ATOM 159 CA ARG A 12 17.868 -4.224 2.560 1.00 0.00 C ATOM 160 C ARG A 12 18.905 -3.925 1.466 1.00 0.00 C ATOM 161 O ARG A 12 20.041 -4.348 1.545 1.00 0.00 O ATOM 162 CB ARG A 12 17.152 -5.554 2.270 1.00 0.00 C ATOM 163 CG ARG A 12 16.745 -5.653 0.794 1.00 0.00 C ATOM 164 CD ARG A 12 16.841 -7.111 0.341 1.00 0.00 C ATOM 165 NE ARG A 12 18.268 -7.540 0.348 1.00 0.00 N ATOM 166 CZ ARG A 12 18.568 -8.807 0.434 1.00 0.00 C ATOM 167 NH1 ARG A 12 17.874 -9.689 -0.232 1.00 0.00 N ATOM 168 NH2 ARG A 12 19.563 -9.192 1.186 1.00 0.00 N ATOM 0 H ARG A 12 16.038 -3.254 2.043 1.00 0.00 H new ATOM 0 HA ARG A 12 18.384 -4.301 3.517 1.00 0.00 H new ATOM 0 HB2 ARG A 12 17.807 -6.387 2.526 1.00 0.00 H new ATOM 0 HB3 ARG A 12 16.267 -5.639 2.901 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.728 -5.284 0.660 1.00 0.00 H new ATOM 0 HG3 ARG A 12 17.395 -5.026 0.183 1.00 0.00 H new ATOM 0 HD2 ARG A 12 16.255 -7.748 1.004 1.00 0.00 H new ATOM 0 HD3 ARG A 12 16.422 -7.221 -0.659 1.00 0.00 H new ATOM 0 HE ARG A 12 19.010 -6.843 0.286 1.00 0.00 H new ATOM 0 HH11 ARG A 12 17.097 -9.388 -0.820 1.00 0.00 H new ATOM 0 HH12 ARG A 12 18.109 -10.679 -0.165 1.00 0.00 H new ATOM 0 HH21 ARG A 12 20.106 -8.503 1.706 1.00 0.00 H new ATOM 0 HH22 ARG A 12 19.798 -10.182 1.254 1.00 0.00 H new ATOM 182 N TYR A 13 18.522 -3.196 0.451 1.00 0.00 N ATOM 183 CA TYR A 13 19.479 -2.861 -0.643 1.00 0.00 C ATOM 184 C TYR A 13 20.115 -1.504 -0.322 1.00 0.00 C ATOM 185 O TYR A 13 21.318 -1.381 -0.207 1.00 0.00 O ATOM 186 CB TYR A 13 18.709 -2.844 -1.989 1.00 0.00 C ATOM 187 CG TYR A 13 18.845 -1.519 -2.721 1.00 0.00 C ATOM 188 CD1 TYR A 13 20.111 -1.017 -3.045 1.00 0.00 C ATOM 189 CD2 TYR A 13 17.696 -0.800 -3.082 1.00 0.00 C ATOM 190 CE1 TYR A 13 20.231 0.201 -3.725 1.00 0.00 C ATOM 191 CE2 TYR A 13 17.817 0.418 -3.762 1.00 0.00 C ATOM 192 CZ TYR A 13 19.084 0.919 -4.083 1.00 0.00 C ATOM 193 OH TYR A 13 19.203 2.119 -4.753 1.00 0.00 O ATOM 0 H TYR A 13 17.583 -2.817 0.333 1.00 0.00 H new ATOM 0 HA TYR A 13 20.275 -3.601 -0.726 1.00 0.00 H new ATOM 0 HB2 TYR A 13 19.080 -3.647 -2.626 1.00 0.00 H new ATOM 0 HB3 TYR A 13 17.654 -3.046 -1.803 1.00 0.00 H new ATOM 0 HD1 TYR A 13 20.997 -1.570 -2.770 1.00 0.00 H new ATOM 0 HD2 TYR A 13 16.718 -1.186 -2.835 1.00 0.00 H new ATOM 0 HE1 TYR A 13 21.209 0.587 -3.973 1.00 0.00 H new ATOM 0 HE2 TYR A 13 16.932 0.971 -4.039 1.00 0.00 H new ATOM 0 HH TYR A 13 18.311 2.486 -4.927 1.00 0.00 H new ATOM 203 N ARG A 14 19.303 -0.497 -0.163 1.00 0.00 N ATOM 204 CA ARG A 14 19.825 0.862 0.174 1.00 0.00 C ATOM 205 C ARG A 14 20.982 0.731 1.167 1.00 0.00 C ATOM 206 O ARG A 14 22.093 1.148 0.903 1.00 0.00 O ATOM 207 CB ARG A 14 18.708 1.693 0.819 1.00 0.00 C ATOM 208 CG ARG A 14 19.209 3.113 1.078 1.00 0.00 C ATOM 209 CD ARG A 14 19.007 3.465 2.553 1.00 0.00 C ATOM 210 NE ARG A 14 20.278 4.007 3.112 1.00 0.00 N ATOM 211 CZ ARG A 14 20.619 5.244 2.874 1.00 0.00 C ATOM 212 NH1 ARG A 14 20.718 5.669 1.644 1.00 0.00 N ATOM 213 NH2 ARG A 14 20.863 6.056 3.867 1.00 0.00 N ATOM 0 H ARG A 14 18.289 -0.556 -0.253 1.00 0.00 H new ATOM 0 HA ARG A 14 20.172 1.351 -0.736 1.00 0.00 H new ATOM 0 HB2 ARG A 14 17.836 1.718 0.165 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.392 1.232 1.755 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.264 3.191 0.816 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.671 3.821 0.447 1.00 0.00 H new ATOM 0 HD2 ARG A 14 18.209 4.200 2.657 1.00 0.00 H new ATOM 0 HD3 ARG A 14 18.700 2.580 3.111 1.00 0.00 H new ATOM 0 HE ARG A 14 20.881 3.412 3.680 1.00 0.00 H new ATOM 0 HH11 ARG A 14 20.529 5.034 0.868 1.00 0.00 H new ATOM 0 HH12 ARG A 14 20.985 6.636 1.458 1.00 0.00 H new ATOM 0 HH21 ARG A 14 20.787 5.723 4.828 1.00 0.00 H new ATOM 0 HH22 ARG A 14 21.130 7.023 3.681 1.00 0.00 H new ATOM 227 N LYS A 15 20.728 0.152 2.308 1.00 0.00 N ATOM 228 CA LYS A 15 21.808 -0.011 3.321 1.00 0.00 C ATOM 229 C LYS A 15 23.067 -0.547 2.636 1.00 0.00 C ATOM 230 O LYS A 15 24.140 0.007 2.765 1.00 0.00 O ATOM 231 CB LYS A 15 21.356 -1.001 4.398 1.00 0.00 C ATOM 232 CG LYS A 15 20.064 -0.502 5.050 1.00 0.00 C ATOM 233 CD LYS A 15 20.352 0.768 5.852 1.00 0.00 C ATOM 234 CE LYS A 15 20.093 0.503 7.336 1.00 0.00 C ATOM 235 NZ LYS A 15 19.752 1.783 8.018 1.00 0.00 N ATOM 0 H LYS A 15 19.817 -0.216 2.583 1.00 0.00 H new ATOM 0 HA LYS A 15 22.023 0.953 3.782 1.00 0.00 H new ATOM 0 HB2 LYS A 15 21.195 -1.985 3.957 1.00 0.00 H new ATOM 0 HB3 LYS A 15 22.135 -1.113 5.152 1.00 0.00 H new ATOM 0 HG2 LYS A 15 19.314 -0.299 4.286 1.00 0.00 H new ATOM 0 HG3 LYS A 15 19.654 -1.272 5.704 1.00 0.00 H new ATOM 0 HD2 LYS A 15 21.386 1.079 5.702 1.00 0.00 H new ATOM 0 HD3 LYS A 15 19.720 1.584 5.501 1.00 0.00 H new ATOM 0 HE2 LYS A 15 19.278 -0.211 7.452 1.00 0.00 H new ATOM 0 HE3 LYS A 15 20.975 0.057 7.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 19.576 1.603 9.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 20.543 2.451 7.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 18.899 2.190 7.585 1.00 0.00 H new ATOM 249 N GLN A 16 22.943 -1.623 1.907 1.00 0.00 N ATOM 250 CA GLN A 16 24.132 -2.196 1.213 1.00 0.00 C ATOM 251 C GLN A 16 24.930 -1.065 0.562 1.00 0.00 C ATOM 252 O GLN A 16 26.144 -1.099 0.510 1.00 0.00 O ATOM 253 CB GLN A 16 23.674 -3.182 0.133 1.00 0.00 C ATOM 254 CG GLN A 16 23.087 -4.438 0.786 1.00 0.00 C ATOM 255 CD GLN A 16 24.008 -4.914 1.911 1.00 0.00 C ATOM 256 OE1 GLN A 16 25.212 -4.774 1.826 1.00 0.00 O ATOM 257 NE2 GLN A 16 23.490 -5.475 2.969 1.00 0.00 N ATOM 0 H GLN A 16 22.070 -2.130 1.762 1.00 0.00 H new ATOM 0 HA GLN A 16 24.757 -2.719 1.937 1.00 0.00 H new ATOM 0 HB2 GLN A 16 22.927 -2.712 -0.507 1.00 0.00 H new ATOM 0 HB3 GLN A 16 24.516 -3.453 -0.504 1.00 0.00 H new ATOM 0 HG2 GLN A 16 22.094 -4.223 1.182 1.00 0.00 H new ATOM 0 HG3 GLN A 16 22.970 -5.225 0.042 1.00 0.00 H new ATOM 0 HE21 GLN A 16 22.479 -5.593 3.041 1.00 0.00 H new ATOM 0 HE22 GLN A 16 24.096 -5.796 3.724 1.00 0.00 H new ATOM 266 N MET A 17 24.259 -0.063 0.063 1.00 0.00 N ATOM 267 CA MET A 17 24.979 1.069 -0.585 1.00 0.00 C ATOM 268 C MET A 17 26.171 1.478 0.279 1.00 0.00 C ATOM 269 O MET A 17 27.306 1.173 -0.029 1.00 0.00 O ATOM 270 CB MET A 17 24.028 2.258 -0.740 1.00 0.00 C ATOM 271 CG MET A 17 22.874 1.872 -1.667 1.00 0.00 C ATOM 272 SD MET A 17 23.182 2.533 -3.323 1.00 0.00 S ATOM 273 CE MET A 17 23.593 0.961 -4.121 1.00 0.00 C ATOM 0 H MET A 17 23.242 0.020 0.076 1.00 0.00 H new ATOM 0 HA MET A 17 25.334 0.758 -1.568 1.00 0.00 H new ATOM 0 HB2 MET A 17 23.641 2.557 0.234 1.00 0.00 H new ATOM 0 HB3 MET A 17 24.564 3.115 -1.147 1.00 0.00 H new ATOM 0 HG2 MET A 17 22.775 0.787 -1.710 1.00 0.00 H new ATOM 0 HG3 MET A 17 21.934 2.263 -1.277 1.00 0.00 H new ATOM 0 HE1 MET A 17 24.586 1.028 -4.566 1.00 0.00 H new ATOM 0 HE2 MET A 17 23.581 0.162 -3.379 1.00 0.00 H new ATOM 0 HE3 MET A 17 22.860 0.745 -4.899 1.00 0.00 H new ATOM 283 N ALA A 18 25.923 2.167 1.358 1.00 0.00 N ATOM 284 CA ALA A 18 27.045 2.595 2.241 1.00 0.00 C ATOM 285 C ALA A 18 28.019 1.434 2.421 1.00 0.00 C ATOM 286 O ALA A 18 29.187 1.537 2.103 1.00 0.00 O ATOM 287 CB ALA A 18 26.491 3.015 3.603 1.00 0.00 C ATOM 0 H ALA A 18 24.994 2.452 1.667 1.00 0.00 H new ATOM 0 HA ALA A 18 27.565 3.438 1.787 1.00 0.00 H new ATOM 0 HB1 ALA A 18 27.311 3.328 4.249 1.00 0.00 H new ATOM 0 HB2 ALA A 18 25.795 3.844 3.473 1.00 0.00 H new ATOM 0 HB3 ALA A 18 25.971 2.173 4.060 1.00 0.00 H new ATOM 293 N VAL A 19 27.542 0.332 2.931 1.00 0.00 N ATOM 294 CA VAL A 19 28.431 -0.853 3.137 1.00 0.00 C ATOM 295 C VAL A 19 29.403 -0.978 1.952 1.00 0.00 C ATOM 296 O VAL A 19 30.603 -1.039 2.130 1.00 0.00 O ATOM 297 CB VAL A 19 27.571 -2.124 3.252 1.00 0.00 C ATOM 298 CG1 VAL A 19 28.391 -3.359 2.863 1.00 0.00 C ATOM 299 CG2 VAL A 19 27.089 -2.286 4.698 1.00 0.00 C ATOM 0 H VAL A 19 26.572 0.198 3.216 1.00 0.00 H new ATOM 0 HA VAL A 19 29.005 -0.726 4.055 1.00 0.00 H new ATOM 0 HB VAL A 19 26.718 -2.030 2.579 1.00 0.00 H new ATOM 0 HG11 VAL A 19 27.770 -4.250 2.949 1.00 0.00 H new ATOM 0 HG12 VAL A 19 28.738 -3.256 1.835 1.00 0.00 H new ATOM 0 HG13 VAL A 19 29.250 -3.450 3.528 1.00 0.00 H new ATOM 0 HG21 VAL A 19 26.480 -3.186 4.780 1.00 0.00 H new ATOM 0 HG22 VAL A 19 27.950 -2.369 5.361 1.00 0.00 H new ATOM 0 HG23 VAL A 19 26.494 -1.418 4.983 1.00 0.00 H new ATOM 309 N LYS A 20 28.897 -1.015 0.747 1.00 0.00 N ATOM 310 CA LYS A 20 29.796 -1.134 -0.435 1.00 0.00 C ATOM 311 C LYS A 20 30.384 0.239 -0.773 1.00 0.00 C ATOM 312 O LYS A 20 30.344 0.679 -1.905 1.00 0.00 O ATOM 313 CB LYS A 20 28.997 -1.652 -1.632 1.00 0.00 C ATOM 314 CG LYS A 20 28.142 -2.844 -1.198 1.00 0.00 C ATOM 315 CD LYS A 20 27.105 -3.150 -2.280 1.00 0.00 C ATOM 316 CE LYS A 20 26.092 -2.005 -2.355 1.00 0.00 C ATOM 317 NZ LYS A 20 26.065 -1.455 -3.740 1.00 0.00 N ATOM 0 H LYS A 20 27.901 -0.968 0.532 1.00 0.00 H new ATOM 0 HA LYS A 20 30.604 -1.829 -0.206 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.361 -0.860 -2.028 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.674 -1.949 -2.433 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.774 -3.716 -1.028 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.644 -2.623 -0.254 1.00 0.00 H new ATOM 0 HD2 LYS A 20 27.597 -3.278 -3.244 1.00 0.00 H new ATOM 0 HD3 LYS A 20 26.595 -4.087 -2.055 1.00 0.00 H new ATOM 0 HE2 LYS A 20 25.101 -2.363 -2.075 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.360 -1.221 -1.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 26.006 -0.417 -3.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 26.933 -1.734 -4.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 25.237 -1.830 -4.246 1.00 0.00 H new HETATM 331 N LYN A 21 30.929 0.922 0.198 1.00 0.00 N HETATM 332 CA LYN A 21 31.516 2.264 -0.075 1.00 0.00 C HETATM 333 CB LYN A 21 31.378 3.143 1.170 1.00 0.00 C HETATM 334 CG LYN A 21 30.289 4.192 0.938 1.00 0.00 C HETATM 335 CD LYN A 21 30.860 5.588 1.192 1.00 0.00 C HETATM 336 CE LYN A 21 31.147 6.273 -0.145 1.00 0.00 C HETATM 337 NZ LYN A 21 30.728 7.702 -0.072 1.00 0.00 N HETATM 338 C LYN A 21 32.996 2.110 -0.429 1.00 0.00 C HETATM 339 O LYN A 21 33.728 3.079 -0.487 1.00 0.00 O HETATM 340 NT LYN A 21 33.474 0.920 -0.672 1.00 0.00 N HETATM 0 HZ3 LYN A 21 30.919 8.159 -0.964 1.00 0.00 H new HETATM 0 HZ2 LYN A 21 29.729 7.754 0.129 1.00 0.00 H new HETATM 0 HZ1 LYN A 21 31.248 8.172 0.669 1.00 0.00 H new HETATM 0 HG3 LYN A 21 29.914 4.122 -0.083 1.00 0.00 H new HETATM 0 HG2 LYN A 21 29.444 4.007 1.602 1.00 0.00 H new HETATM 0 HE3 LYN A 21 32.209 6.206 -0.379 1.00 0.00 H new HETATM 0 HE2 LYN A 21 30.611 5.766 -0.948 1.00 0.00 H new HETATM 0 HD3 LYN A 21 30.153 6.181 1.772 1.00 0.00 H new HETATM 0 HD2 LYN A 21 31.775 5.517 1.780 1.00 0.00 H new HETATM 0 HB3 LYN A 21 31.128 2.529 2.035 1.00 0.00 H new HETATM 0 HB2 LYN A 21 32.327 3.632 1.390 1.00 0.00 H new HETATM 0 HA LYN A 21 30.989 2.729 -0.908 1.00 0.00 H new HETATM 0 H2 LYN A 21 33.470 0.364 -1.527 1.00 0.00 H new HETATM 0 H LYN A 21 30.521 0.720 1.111 1.00 0.00 H new TER 356 LYN A 21