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 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 NoAdj-H: A 21 LYN H : A 21 LYN N : A 20 LYS C :(H bumps) USER MOD Set 1.1: A 13 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 17 MET CE :methyl -121:sc= -0.295 (180deg=-0.426) USER MOD Set 2.1: A 11 SER OG : rot 180:sc= 0.196 USER MOD Set 2.2: A 15 LYS NZ :NH3+ 177:sc= 0.215 (180deg=0) USER MOD Single : A 1 HIS : no HD1:sc= -0.517 K(o=-0.52,f=-0.014) USER MOD Single : A 1 HIS N :NH3+ -109:sc= 0.0345 (180deg=0) USER MOD Single : A 2 SER OG : rot 13:sc= 1.09 USER MOD Single : A 7 THR OG1 : rot 20:sc= 0.393 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.894 K(o=-0.89,f=-2.2!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYN NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.643 4.208 -0.590 1.00 0.00 N ATOM 2 CA HIS A 1 2.153 3.582 -1.843 1.00 0.00 C ATOM 3 C HIS A 1 3.643 3.272 -1.689 1.00 0.00 C ATOM 4 O HIS A 1 4.371 3.989 -1.032 1.00 0.00 O ATOM 5 CB HIS A 1 1.953 4.547 -3.013 1.00 0.00 C ATOM 6 CG HIS A 1 2.251 3.837 -4.305 1.00 0.00 C ATOM 7 ND1 HIS A 1 2.768 4.497 -5.409 1.00 0.00 N ATOM 8 CD2 HIS A 1 2.110 2.525 -4.685 1.00 0.00 C ATOM 9 CE1 HIS A 1 2.918 3.589 -6.391 1.00 0.00 C ATOM 10 NE2 HIS A 1 2.532 2.371 -6.002 1.00 0.00 N ATOM 0 H1 HIS A 1 1.024 3.536 -0.093 1.00 0.00 H new ATOM 0 H2 HIS A 1 2.444 4.459 0.024 1.00 0.00 H new ATOM 0 H3 HIS A 1 1.104 5.066 -0.825 1.00 0.00 H new ATOM 0 HA HIS A 1 1.607 2.658 -2.035 1.00 0.00 H new ATOM 0 HB2 HIS A 1 0.929 4.921 -3.019 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.607 5.411 -2.901 1.00 0.00 H new ATOM 0 HD2 HIS A 1 1.729 1.733 -4.057 1.00 0.00 H new ATOM 0 HE1 HIS A 1 3.303 3.817 -7.374 1.00 0.00 H new ATOM 0 HE2 HIS A 1 2.544 1.512 -6.552 1.00 0.00 H new ATOM 20 N SER A 2 4.103 2.208 -2.290 1.00 0.00 N ATOM 21 CA SER A 2 5.546 1.855 -2.177 1.00 0.00 C ATOM 22 C SER A 2 5.899 0.809 -3.237 1.00 0.00 C ATOM 23 O SER A 2 5.034 0.170 -3.803 1.00 0.00 O ATOM 24 CB SER A 2 5.823 1.281 -0.789 1.00 0.00 C ATOM 25 OG SER A 2 5.976 2.347 0.139 1.00 0.00 O ATOM 0 H SER A 2 3.542 1.569 -2.854 1.00 0.00 H new ATOM 0 HA SER A 2 6.151 2.749 -2.330 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.004 0.631 -0.482 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.725 0.669 -0.809 1.00 0.00 H new ATOM 0 HG SER A 2 5.668 3.183 -0.269 1.00 0.00 H new ATOM 31 N ASP A 3 7.163 0.630 -3.517 1.00 0.00 N ATOM 32 CA ASP A 3 7.559 -0.374 -4.545 1.00 0.00 C ATOM 33 C ASP A 3 9.068 -0.641 -4.464 1.00 0.00 C ATOM 34 O ASP A 3 9.816 -0.250 -5.338 1.00 0.00 O ATOM 35 CB ASP A 3 7.225 0.178 -5.929 1.00 0.00 C ATOM 36 CG ASP A 3 7.247 -0.957 -6.954 1.00 0.00 C ATOM 37 OD1 ASP A 3 6.434 -1.857 -6.829 1.00 0.00 O ATOM 38 OD2 ASP A 3 8.078 -0.906 -7.846 1.00 0.00 O ATOM 0 H ASP A 3 7.935 1.134 -3.080 1.00 0.00 H new ATOM 0 HA ASP A 3 7.020 -1.305 -4.368 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.243 0.650 -5.916 1.00 0.00 H new ATOM 0 HB3 ASP A 3 7.945 0.947 -6.208 1.00 0.00 H new ATOM 43 N GLY A 4 9.532 -1.293 -3.427 1.00 0.00 N ATOM 44 CA GLY A 4 10.998 -1.557 -3.322 1.00 0.00 C ATOM 45 C GLY A 4 11.710 -0.251 -2.980 1.00 0.00 C ATOM 46 O GLY A 4 11.586 0.258 -1.884 1.00 0.00 O ATOM 0 H GLY A 4 8.966 -1.650 -2.657 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.193 -2.305 -2.554 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.377 -1.959 -4.262 1.00 0.00 H new ATOM 50 N ILE A 5 12.447 0.299 -3.912 1.00 0.00 N ATOM 51 CA ILE A 5 13.165 1.582 -3.649 1.00 0.00 C ATOM 52 C ILE A 5 12.283 2.508 -2.808 1.00 0.00 C ATOM 53 O ILE A 5 12.770 3.329 -2.058 1.00 0.00 O ATOM 54 CB ILE A 5 13.512 2.248 -4.984 1.00 0.00 C ATOM 55 CG1 ILE A 5 13.858 3.731 -4.760 1.00 0.00 C ATOM 56 CG2 ILE A 5 12.324 2.122 -5.937 1.00 0.00 C ATOM 57 CD1 ILE A 5 12.580 4.574 -4.671 1.00 0.00 C ATOM 0 H ILE A 5 12.582 -0.087 -4.846 1.00 0.00 H new ATOM 0 HA ILE A 5 14.084 1.382 -3.098 1.00 0.00 H new ATOM 0 HB ILE A 5 14.378 1.752 -5.422 1.00 0.00 H new ATOM 0 HG12 ILE A 5 14.437 3.841 -3.843 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.483 4.092 -5.577 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.569 2.595 -6.888 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.101 1.068 -6.103 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.454 2.613 -5.501 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.844 5.620 -4.513 1.00 0.00 H new ATOM 0 HD12 ILE A 5 12.016 4.479 -5.599 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.970 4.224 -3.838 1.00 0.00 H new ATOM 69 N PHE A 6 10.990 2.383 -2.921 1.00 0.00 N ATOM 70 CA PHE A 6 10.092 3.254 -2.118 1.00 0.00 C ATOM 71 C PHE A 6 9.433 2.429 -1.009 1.00 0.00 C ATOM 72 O PHE A 6 8.273 2.078 -1.096 1.00 0.00 O ATOM 73 CB PHE A 6 9.013 3.841 -3.021 1.00 0.00 C ATOM 74 CG PHE A 6 9.103 5.344 -2.979 1.00 0.00 C ATOM 75 CD1 PHE A 6 8.943 6.019 -1.765 1.00 0.00 C ATOM 76 CD2 PHE A 6 9.348 6.059 -4.154 1.00 0.00 C ATOM 77 CE1 PHE A 6 9.027 7.416 -1.726 1.00 0.00 C ATOM 78 CE2 PHE A 6 9.433 7.456 -4.117 1.00 0.00 C ATOM 79 CZ PHE A 6 9.272 8.135 -2.903 1.00 0.00 C ATOM 0 H PHE A 6 10.519 1.717 -3.533 1.00 0.00 H new ATOM 0 HA PHE A 6 10.674 4.061 -1.673 1.00 0.00 H new ATOM 0 HB2 PHE A 6 9.142 3.484 -4.043 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.027 3.513 -2.691 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.755 5.463 -0.858 1.00 0.00 H new ATOM 0 HD2 PHE A 6 9.472 5.535 -5.090 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.903 7.939 -0.789 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.623 8.010 -5.025 1.00 0.00 H new ATOM 0 HZ PHE A 6 9.337 9.213 -2.874 1.00 0.00 H new ATOM 89 N THR A 7 10.155 2.119 0.035 1.00 0.00 N ATOM 90 CA THR A 7 9.555 1.324 1.140 1.00 0.00 C ATOM 91 C THR A 7 10.589 1.130 2.248 1.00 0.00 C ATOM 92 O THR A 7 11.369 2.015 2.539 1.00 0.00 O ATOM 93 CB THR A 7 9.095 -0.037 0.610 1.00 0.00 C ATOM 94 OG1 THR A 7 8.478 -0.767 1.660 1.00 0.00 O ATOM 95 CG2 THR A 7 10.295 -0.820 0.081 1.00 0.00 C ATOM 0 H THR A 7 11.131 2.382 0.168 1.00 0.00 H new ATOM 0 HA THR A 7 8.693 1.856 1.542 1.00 0.00 H new ATOM 0 HB THR A 7 8.381 0.114 -0.200 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.202 -0.150 2.369 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.961 -1.787 -0.295 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.767 -0.260 -0.726 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.014 -0.972 0.886 1.00 0.00 H new ATOM 103 N ASP A 8 10.601 -0.011 2.881 1.00 0.00 N ATOM 104 CA ASP A 8 11.585 -0.233 3.973 1.00 0.00 C ATOM 105 C ASP A 8 12.791 -1.008 3.444 1.00 0.00 C ATOM 106 O ASP A 8 13.911 -0.542 3.520 1.00 0.00 O ATOM 107 CB ASP A 8 10.924 -1.023 5.102 1.00 0.00 C ATOM 108 CG ASP A 8 11.955 -1.312 6.195 1.00 0.00 C ATOM 109 OD1 ASP A 8 12.639 -0.385 6.597 1.00 0.00 O ATOM 110 OD2 ASP A 8 12.043 -2.455 6.611 1.00 0.00 O ATOM 0 H ASP A 8 9.975 -0.794 2.690 1.00 0.00 H new ATOM 0 HA ASP A 8 11.922 0.732 4.350 1.00 0.00 H new ATOM 0 HB2 ASP A 8 10.089 -0.457 5.515 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.516 -1.957 4.716 1.00 0.00 H new ATOM 115 N SER A 9 12.575 -2.188 2.921 1.00 0.00 N ATOM 116 CA SER A 9 13.718 -2.995 2.395 1.00 0.00 C ATOM 117 C SER A 9 14.732 -2.076 1.704 1.00 0.00 C ATOM 118 O SER A 9 15.861 -1.953 2.129 1.00 0.00 O ATOM 119 CB SER A 9 13.213 -4.020 1.389 1.00 0.00 C ATOM 120 OG SER A 9 12.024 -3.538 0.776 1.00 0.00 O ATOM 0 H SER A 9 11.658 -2.627 2.835 1.00 0.00 H new ATOM 0 HA SER A 9 14.196 -3.507 3.230 1.00 0.00 H new ATOM 0 HB2 SER A 9 13.974 -4.208 0.632 1.00 0.00 H new ATOM 0 HB3 SER A 9 13.018 -4.969 1.888 1.00 0.00 H new ATOM 0 HG SER A 9 11.700 -4.197 0.127 1.00 0.00 H new ATOM 126 N TYR A 10 14.341 -1.426 0.643 1.00 0.00 N ATOM 127 CA TYR A 10 15.287 -0.518 -0.059 1.00 0.00 C ATOM 128 C TYR A 10 16.023 0.337 0.977 1.00 0.00 C ATOM 129 O TYR A 10 17.236 0.410 0.993 1.00 0.00 O ATOM 130 CB TYR A 10 14.497 0.359 -1.048 1.00 0.00 C ATOM 131 CG TYR A 10 14.545 1.826 -0.660 1.00 0.00 C ATOM 132 CD1 TYR A 10 15.575 2.646 -1.138 1.00 0.00 C ATOM 133 CD2 TYR A 10 13.559 2.360 0.178 1.00 0.00 C ATOM 134 CE1 TYR A 10 15.618 3.998 -0.778 1.00 0.00 C ATOM 135 CE2 TYR A 10 13.602 3.712 0.538 1.00 0.00 C ATOM 136 CZ TYR A 10 14.632 4.531 0.060 1.00 0.00 C ATOM 137 OH TYR A 10 14.674 5.864 0.415 1.00 0.00 O ATOM 0 H TYR A 10 13.409 -1.485 0.233 1.00 0.00 H new ATOM 0 HA TYR A 10 16.027 -1.090 -0.619 1.00 0.00 H new ATOM 0 HB2 TYR A 10 14.905 0.234 -2.051 1.00 0.00 H new ATOM 0 HB3 TYR A 10 13.460 0.025 -1.082 1.00 0.00 H new ATOM 0 HD1 TYR A 10 16.336 2.235 -1.785 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.765 1.728 0.547 1.00 0.00 H new ATOM 0 HE1 TYR A 10 16.412 4.630 -1.147 1.00 0.00 H new ATOM 0 HE2 TYR A 10 12.841 4.123 1.184 1.00 0.00 H new ATOM 0 HH TYR A 10 13.915 6.071 1.000 1.00 0.00 H new ATOM 147 N SER A 11 15.292 0.980 1.842 1.00 0.00 N ATOM 148 CA SER A 11 15.936 1.827 2.878 1.00 0.00 C ATOM 149 C SER A 11 17.064 1.030 3.534 1.00 0.00 C ATOM 150 O SER A 11 18.189 1.481 3.622 1.00 0.00 O ATOM 151 CB SER A 11 14.887 2.220 3.915 1.00 0.00 C ATOM 152 OG SER A 11 15.505 2.976 4.949 1.00 0.00 O ATOM 0 H SER A 11 14.273 0.954 1.875 1.00 0.00 H new ATOM 0 HA SER A 11 16.351 2.731 2.433 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.096 2.805 3.445 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.419 1.328 4.331 1.00 0.00 H new ATOM 0 HG SER A 11 14.832 3.230 5.615 1.00 0.00 H new ATOM 158 N ARG A 12 16.775 -0.162 3.977 1.00 0.00 N ATOM 159 CA ARG A 12 17.831 -1.003 4.605 1.00 0.00 C ATOM 160 C ARG A 12 18.744 -1.544 3.504 1.00 0.00 C ATOM 161 O ARG A 12 19.875 -1.920 3.740 1.00 0.00 O ATOM 162 CB ARG A 12 17.178 -2.171 5.360 1.00 0.00 C ATOM 163 CG ARG A 12 16.677 -3.234 4.377 1.00 0.00 C ATOM 164 CD ARG A 12 16.446 -4.548 5.125 1.00 0.00 C ATOM 165 NE ARG A 12 17.701 -4.951 5.820 1.00 0.00 N ATOM 166 CZ ARG A 12 18.743 -5.315 5.124 1.00 0.00 C ATOM 167 NH1 ARG A 12 18.640 -6.275 4.247 1.00 0.00 N ATOM 168 NH2 ARG A 12 19.890 -4.718 5.306 1.00 0.00 N ATOM 0 H ARG A 12 15.851 -0.591 3.931 1.00 0.00 H new ATOM 0 HA ARG A 12 18.413 -0.408 5.309 1.00 0.00 H new ATOM 0 HB2 ARG A 12 17.898 -2.614 6.048 1.00 0.00 H new ATOM 0 HB3 ARG A 12 16.347 -1.803 5.962 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.751 -2.903 3.907 1.00 0.00 H new ATOM 0 HG3 ARG A 12 17.405 -3.380 3.579 1.00 0.00 H new ATOM 0 HD2 ARG A 12 15.639 -4.430 5.848 1.00 0.00 H new ATOM 0 HD3 ARG A 12 16.138 -5.327 4.427 1.00 0.00 H new ATOM 0 HE ARG A 12 17.746 -4.942 6.839 1.00 0.00 H new ATOM 0 HH11 ARG A 12 17.744 -6.742 4.105 1.00 0.00 H new ATOM 0 HH12 ARG A 12 19.455 -6.559 3.703 1.00 0.00 H new ATOM 0 HH21 ARG A 12 19.971 -3.968 5.992 1.00 0.00 H new ATOM 0 HH22 ARG A 12 20.705 -5.002 4.762 1.00 0.00 H new ATOM 182 N TYR A 13 18.244 -1.588 2.300 1.00 0.00 N ATOM 183 CA TYR A 13 19.051 -2.105 1.162 1.00 0.00 C ATOM 184 C TYR A 13 19.817 -0.941 0.515 1.00 0.00 C ATOM 185 O TYR A 13 20.523 -1.116 -0.458 1.00 0.00 O ATOM 186 CB TYR A 13 18.090 -2.784 0.158 1.00 0.00 C ATOM 187 CG TYR A 13 18.368 -2.352 -1.268 1.00 0.00 C ATOM 188 CD1 TYR A 13 18.080 -1.043 -1.675 1.00 0.00 C ATOM 189 CD2 TYR A 13 18.909 -3.265 -2.179 1.00 0.00 C ATOM 190 CE1 TYR A 13 18.335 -0.649 -2.994 1.00 0.00 C ATOM 191 CE2 TYR A 13 19.163 -2.872 -3.497 1.00 0.00 C ATOM 192 CZ TYR A 13 18.877 -1.563 -3.905 1.00 0.00 C ATOM 193 OH TYR A 13 19.128 -1.175 -5.205 1.00 0.00 O ATOM 0 H TYR A 13 17.302 -1.285 2.055 1.00 0.00 H new ATOM 0 HA TYR A 13 19.784 -2.839 1.498 1.00 0.00 H new ATOM 0 HB2 TYR A 13 18.189 -3.867 0.236 1.00 0.00 H new ATOM 0 HB3 TYR A 13 17.060 -2.539 0.418 1.00 0.00 H new ATOM 0 HD1 TYR A 13 17.662 -0.338 -0.972 1.00 0.00 H new ATOM 0 HD2 TYR A 13 19.131 -4.274 -1.865 1.00 0.00 H new ATOM 0 HE1 TYR A 13 18.114 0.360 -3.309 1.00 0.00 H new ATOM 0 HE2 TYR A 13 19.580 -3.578 -4.200 1.00 0.00 H new ATOM 0 HH TYR A 13 19.505 -1.929 -5.705 1.00 0.00 H new ATOM 203 N ARG A 14 19.680 0.244 1.047 1.00 0.00 N ATOM 204 CA ARG A 14 20.399 1.411 0.461 1.00 0.00 C ATOM 205 C ARG A 14 21.625 1.741 1.316 1.00 0.00 C ATOM 206 O ARG A 14 22.749 1.492 0.928 1.00 0.00 O ATOM 207 CB ARG A 14 19.462 2.620 0.421 1.00 0.00 C ATOM 208 CG ARG A 14 19.776 3.471 -0.811 1.00 0.00 C ATOM 209 CD ARG A 14 19.195 4.873 -0.625 1.00 0.00 C ATOM 210 NE ARG A 14 20.272 5.886 -0.815 1.00 0.00 N ATOM 211 CZ ARG A 14 20.512 6.367 -2.003 1.00 0.00 C ATOM 212 NH1 ARG A 14 20.493 5.579 -3.043 1.00 0.00 N ATOM 213 NH2 ARG A 14 20.772 7.638 -2.152 1.00 0.00 N ATOM 0 H ARG A 14 19.102 0.454 1.861 1.00 0.00 H new ATOM 0 HA ARG A 14 20.720 1.167 -0.552 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.424 2.288 0.391 1.00 0.00 H new ATOM 0 HB3 ARG A 14 19.581 3.215 1.327 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.854 3.530 -0.960 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.355 3.007 -1.703 1.00 0.00 H new ATOM 0 HD2 ARG A 14 18.391 5.043 -1.341 1.00 0.00 H new ATOM 0 HD3 ARG A 14 18.762 4.970 0.370 1.00 0.00 H new ATOM 0 HE ARG A 14 20.821 6.203 -0.016 1.00 0.00 H new ATOM 0 HH11 ARG A 14 20.290 4.586 -2.927 1.00 0.00 H new ATOM 0 HH12 ARG A 14 20.681 5.956 -3.972 1.00 0.00 H new ATOM 0 HH21 ARG A 14 20.787 8.254 -1.339 1.00 0.00 H new ATOM 0 HH22 ARG A 14 20.960 8.015 -3.081 1.00 0.00 H new ATOM 227 N LYS A 15 21.420 2.300 2.478 1.00 0.00 N ATOM 228 CA LYS A 15 22.574 2.646 3.354 1.00 0.00 C ATOM 229 C LYS A 15 23.560 1.475 3.388 1.00 0.00 C ATOM 230 O LYS A 15 24.742 1.641 3.164 1.00 0.00 O ATOM 231 CB LYS A 15 22.071 2.930 4.771 1.00 0.00 C ATOM 232 CG LYS A 15 21.391 4.299 4.807 1.00 0.00 C ATOM 233 CD LYS A 15 19.885 4.127 4.593 1.00 0.00 C ATOM 234 CE LYS A 15 19.126 5.093 5.505 1.00 0.00 C ATOM 235 NZ LYS A 15 17.675 5.056 5.169 1.00 0.00 N ATOM 0 H LYS A 15 20.502 2.532 2.858 1.00 0.00 H new ATOM 0 HA LYS A 15 23.075 3.531 2.961 1.00 0.00 H new ATOM 0 HB2 LYS A 15 21.369 2.156 5.081 1.00 0.00 H new ATOM 0 HB3 LYS A 15 22.903 2.907 5.475 1.00 0.00 H new ATOM 0 HG2 LYS A 15 21.580 4.786 5.764 1.00 0.00 H new ATOM 0 HG3 LYS A 15 21.808 4.944 4.034 1.00 0.00 H new ATOM 0 HD2 LYS A 15 19.631 4.319 3.551 1.00 0.00 H new ATOM 0 HD3 LYS A 15 19.591 3.100 4.809 1.00 0.00 H new ATOM 0 HE2 LYS A 15 19.276 4.818 6.549 1.00 0.00 H new ATOM 0 HE3 LYS A 15 19.513 6.105 5.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 17.152 5.674 5.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 17.536 5.387 4.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 17.323 4.081 5.258 1.00 0.00 H new ATOM 249 N GLN A 16 23.082 0.294 3.670 1.00 0.00 N ATOM 250 CA GLN A 16 23.993 -0.886 3.721 1.00 0.00 C ATOM 251 C GLN A 16 24.953 -0.843 2.530 1.00 0.00 C ATOM 252 O GLN A 16 26.099 -1.235 2.629 1.00 0.00 O ATOM 253 CB GLN A 16 23.172 -2.179 3.662 1.00 0.00 C ATOM 254 CG GLN A 16 22.428 -2.382 4.986 1.00 0.00 C ATOM 255 CD GLN A 16 23.400 -2.203 6.154 1.00 0.00 C ATOM 256 OE1 GLN A 16 24.562 -2.543 6.049 1.00 0.00 O ATOM 257 NE2 GLN A 16 22.971 -1.680 7.269 1.00 0.00 N ATOM 0 H GLN A 16 22.101 0.095 3.867 1.00 0.00 H new ATOM 0 HA GLN A 16 24.560 -0.859 4.651 1.00 0.00 H new ATOM 0 HB2 GLN A 16 22.460 -2.131 2.838 1.00 0.00 H new ATOM 0 HB3 GLN A 16 23.827 -3.028 3.469 1.00 0.00 H new ATOM 0 HG2 GLN A 16 21.609 -1.667 5.068 1.00 0.00 H new ATOM 0 HG3 GLN A 16 21.986 -3.378 5.017 1.00 0.00 H new ATOM 0 HE21 GLN A 16 21.996 -1.395 7.356 1.00 0.00 H new ATOM 0 HE22 GLN A 16 23.611 -1.556 8.054 1.00 0.00 H new ATOM 266 N MET A 17 24.495 -0.370 1.404 1.00 0.00 N ATOM 267 CA MET A 17 25.381 -0.303 0.207 1.00 0.00 C ATOM 268 C MET A 17 26.741 0.268 0.607 1.00 0.00 C ATOM 269 O MET A 17 27.711 -0.452 0.739 1.00 0.00 O ATOM 270 CB MET A 17 24.741 0.597 -0.852 1.00 0.00 C ATOM 271 CG MET A 17 23.473 -0.069 -1.390 1.00 0.00 C ATOM 272 SD MET A 17 23.848 -0.914 -2.946 1.00 0.00 S ATOM 273 CE MET A 17 22.141 -1.116 -3.511 1.00 0.00 C ATOM 0 H MET A 17 23.545 -0.027 1.261 1.00 0.00 H new ATOM 0 HA MET A 17 25.515 -1.305 -0.200 1.00 0.00 H new ATOM 0 HB2 MET A 17 24.499 1.568 -0.421 1.00 0.00 H new ATOM 0 HB3 MET A 17 25.444 0.775 -1.666 1.00 0.00 H new ATOM 0 HG2 MET A 17 23.086 -0.781 -0.661 1.00 0.00 H new ATOM 0 HG3 MET A 17 22.696 0.679 -1.548 1.00 0.00 H new ATOM 0 HE1 MET A 17 21.927 -2.176 -3.651 1.00 0.00 H new ATOM 0 HE2 MET A 17 21.460 -0.703 -2.767 1.00 0.00 H new ATOM 0 HE3 MET A 17 22.006 -0.591 -4.457 1.00 0.00 H new ATOM 283 N ALA A 18 26.820 1.555 0.796 1.00 0.00 N ATOM 284 CA ALA A 18 28.120 2.173 1.186 1.00 0.00 C ATOM 285 C ALA A 18 28.794 1.311 2.249 1.00 0.00 C ATOM 286 O ALA A 18 29.898 0.837 2.068 1.00 0.00 O ATOM 287 CB ALA A 18 27.872 3.574 1.744 1.00 0.00 C ATOM 0 H ALA A 18 26.042 2.207 0.698 1.00 0.00 H new ATOM 0 HA ALA A 18 28.767 2.242 0.311 1.00 0.00 H new ATOM 0 HB1 ALA A 18 28.822 4.026 2.029 1.00 0.00 H new ATOM 0 HB2 ALA A 18 27.392 4.189 0.983 1.00 0.00 H new ATOM 0 HB3 ALA A 18 27.225 3.508 2.619 1.00 0.00 H new ATOM 293 N VAL A 19 28.134 1.110 3.355 1.00 0.00 N ATOM 294 CA VAL A 19 28.726 0.274 4.446 1.00 0.00 C ATOM 295 C VAL A 19 29.464 -0.926 3.832 1.00 0.00 C ATOM 296 O VAL A 19 30.629 -1.148 4.096 1.00 0.00 O ATOM 297 CB VAL A 19 27.605 -0.215 5.381 1.00 0.00 C ATOM 298 CG1 VAL A 19 28.035 -1.497 6.103 1.00 0.00 C ATOM 299 CG2 VAL A 19 27.303 0.865 6.426 1.00 0.00 C ATOM 0 H VAL A 19 27.208 1.488 3.554 1.00 0.00 H new ATOM 0 HA VAL A 19 29.436 0.869 5.021 1.00 0.00 H new ATOM 0 HB VAL A 19 26.716 -0.419 4.784 1.00 0.00 H new ATOM 0 HG11 VAL A 19 27.232 -1.831 6.761 1.00 0.00 H new ATOM 0 HG12 VAL A 19 28.249 -2.274 5.369 1.00 0.00 H new ATOM 0 HG13 VAL A 19 28.929 -1.299 6.694 1.00 0.00 H new ATOM 0 HG21 VAL A 19 26.509 0.519 7.088 1.00 0.00 H new ATOM 0 HG22 VAL A 19 28.201 1.067 7.010 1.00 0.00 H new ATOM 0 HG23 VAL A 19 26.984 1.778 5.924 1.00 0.00 H new ATOM 309 N LYS A 20 28.798 -1.701 3.016 1.00 0.00 N ATOM 310 CA LYS A 20 29.467 -2.877 2.394 1.00 0.00 C ATOM 311 C LYS A 20 30.370 -2.407 1.251 1.00 0.00 C ATOM 312 O LYS A 20 30.818 -1.278 1.227 1.00 0.00 O ATOM 313 CB LYS A 20 28.407 -3.835 1.846 1.00 0.00 C ATOM 314 CG LYS A 20 27.386 -4.145 2.943 1.00 0.00 C ATOM 315 CD LYS A 20 26.221 -4.939 2.349 1.00 0.00 C ATOM 316 CE LYS A 20 25.517 -4.094 1.285 1.00 0.00 C ATOM 317 NZ LYS A 20 24.252 -4.766 0.875 1.00 0.00 N ATOM 0 H LYS A 20 27.821 -1.569 2.755 1.00 0.00 H new ATOM 0 HA LYS A 20 30.069 -3.391 3.144 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.908 -3.389 0.985 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.877 -4.756 1.501 1.00 0.00 H new ATOM 0 HG2 LYS A 20 27.858 -4.716 3.743 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.020 -3.219 3.386 1.00 0.00 H new ATOM 0 HD2 LYS A 20 26.586 -5.867 1.909 1.00 0.00 H new ATOM 0 HD3 LYS A 20 25.517 -5.215 3.134 1.00 0.00 H new ATOM 0 HE2 LYS A 20 25.303 -3.100 1.678 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.168 -3.962 0.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 23.773 -4.192 0.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 24.469 -5.705 0.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 23.630 -4.870 1.702 1.00 0.00 H new HETATM 331 N LYN A 21 30.641 -3.263 0.304 1.00 0.00 N HETATM 332 CA LYN A 21 31.515 -2.862 -0.834 1.00 0.00 C HETATM 333 CB LYN A 21 32.982 -3.068 -0.448 1.00 0.00 C HETATM 334 CG LYN A 21 33.431 -1.934 0.476 1.00 0.00 C HETATM 335 CD LYN A 21 33.284 -0.595 -0.249 1.00 0.00 C HETATM 336 CE LYN A 21 34.264 0.417 0.346 1.00 0.00 C HETATM 337 NZ LYN A 21 35.603 0.241 -0.283 1.00 0.00 N HETATM 338 C LYN A 21 31.185 -3.721 -2.057 1.00 0.00 C HETATM 339 O LYN A 21 32.020 -3.932 -2.914 1.00 0.00 O HETATM 340 NT LYN A 21 29.990 -4.230 -2.176 1.00 0.00 N HETATM 0 HZ3 LYN A 21 36.257 0.916 0.114 1.00 0.00 H new HETATM 0 HZ2 LYN A 21 35.941 -0.705 -0.105 1.00 0.00 H new HETATM 0 HZ1 LYN A 21 35.529 0.391 -1.289 1.00 0.00 H new HETATM 0 HG3 LYN A 21 32.832 -1.934 1.387 1.00 0.00 H new HETATM 0 HG2 LYN A 21 34.468 -2.085 0.777 1.00 0.00 H new HETATM 0 HE3 LYN A 21 33.902 1.431 0.178 1.00 0.00 H new HETATM 0 HE2 LYN A 21 34.336 0.278 1.425 1.00 0.00 H new HETATM 0 HD3 LYN A 21 33.478 -0.723 -1.314 1.00 0.00 H new HETATM 0 HD2 LYN A 21 32.262 -0.228 -0.153 1.00 0.00 H new HETATM 0 HB3 LYN A 21 33.106 -4.029 0.051 1.00 0.00 H new HETATM 0 HB2 LYN A 21 33.605 -3.091 -1.342 1.00 0.00 H new HETATM 0 HA LYN A 21 31.345 -1.812 -1.070 1.00 0.00 H new HETATM 0 H2 LYN A 21 29.029 -3.924 -2.327 1.00 0.00 H new TER 356 LYN A 21