USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=10 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 H : A 21 LYN N : A 20 LYS C :(H bumps) USER MOD Set 1.1: A 11 SER OG : rot 180:sc= 0.127 USER MOD Set 1.2: A 15 LYS NZ :NH3+ 180:sc= 0.134 (180deg=0) USER MOD Single : A 1 HIS : no HD1:sc= -0.315 X(o=-0.32,f=-0.0064) USER MOD Single : A 1 HIS N :NH3+ -134:sc= -0.828 (180deg=-1.41) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.398 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0113 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= -1.07 K(o=-1.1,f=-2.5!) USER MOD Single : A 17 MET CE :methyl 177:sc= 0 (180deg=-0.011) USER MOD Single : A 20 LYS NZ :NH3+ 164:sc= -0.0585 (180deg=-0.462) USER MOD Single : A 21 LYN NZ :NH3+ -140:sc= 1.04 (180deg=-0.717) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 6.798 -5.389 -3.563 1.00 0.00 N ATOM 2 CA HIS A 1 6.947 -6.847 -3.295 1.00 0.00 C ATOM 3 C HIS A 1 6.935 -7.093 -1.785 1.00 0.00 C ATOM 4 O HIS A 1 6.584 -8.160 -1.324 1.00 0.00 O ATOM 5 CB HIS A 1 8.270 -7.342 -3.882 1.00 0.00 C ATOM 6 CG HIS A 1 8.216 -8.836 -4.052 1.00 0.00 C ATOM 7 ND1 HIS A 1 9.250 -9.551 -4.636 1.00 0.00 N ATOM 8 CD2 HIS A 1 7.259 -9.763 -3.720 1.00 0.00 C ATOM 9 CE1 HIS A 1 8.895 -10.849 -4.638 1.00 0.00 C ATOM 10 NE2 HIS A 1 7.690 -11.034 -4.091 1.00 0.00 N ATOM 0 H1 HIS A 1 6.092 -5.244 -4.313 1.00 0.00 H new ATOM 0 H2 HIS A 1 6.486 -4.907 -2.696 1.00 0.00 H new ATOM 0 H3 HIS A 1 7.712 -4.997 -3.868 1.00 0.00 H new ATOM 0 HA HIS A 1 6.120 -7.387 -3.757 1.00 0.00 H new ATOM 0 HB2 HIS A 1 8.456 -6.862 -4.843 1.00 0.00 H new ATOM 0 HB3 HIS A 1 9.096 -7.070 -3.225 1.00 0.00 H new ATOM 0 HD2 HIS A 1 6.316 -9.540 -3.244 1.00 0.00 H new ATOM 0 HE1 HIS A 1 9.509 -11.644 -5.034 1.00 0.00 H new ATOM 0 HE2 HIS A 1 7.193 -11.916 -3.971 1.00 0.00 H new ATOM 20 N SER A 2 7.318 -6.114 -1.010 1.00 0.00 N ATOM 21 CA SER A 2 7.327 -6.294 0.470 1.00 0.00 C ATOM 22 C SER A 2 8.299 -7.407 0.846 1.00 0.00 C ATOM 23 O SER A 2 8.018 -8.219 1.705 1.00 0.00 O ATOM 24 CB SER A 2 5.942 -6.696 0.945 1.00 0.00 C ATOM 25 OG SER A 2 5.002 -5.695 0.576 1.00 0.00 O ATOM 0 H SER A 2 7.625 -5.198 -1.338 1.00 0.00 H new ATOM 0 HA SER A 2 7.628 -5.355 0.935 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.660 -7.653 0.507 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.942 -6.828 2.027 1.00 0.00 H new ATOM 0 HG SER A 2 4.108 -5.957 0.882 1.00 0.00 H new ATOM 31 N ASP A 3 9.426 -7.470 0.208 1.00 0.00 N ATOM 32 CA ASP A 3 10.386 -8.555 0.533 1.00 0.00 C ATOM 33 C ASP A 3 11.787 -7.975 0.711 1.00 0.00 C ATOM 34 O ASP A 3 12.724 -8.373 0.048 1.00 0.00 O ATOM 35 CB ASP A 3 10.384 -9.559 -0.610 1.00 0.00 C ATOM 36 CG ASP A 3 11.158 -10.813 -0.201 1.00 0.00 C ATOM 37 OD1 ASP A 3 10.548 -11.700 0.373 1.00 0.00 O ATOM 38 OD2 ASP A 3 12.347 -10.865 -0.468 1.00 0.00 O ATOM 0 H ASP A 3 9.725 -6.822 -0.521 1.00 0.00 H new ATOM 0 HA ASP A 3 10.093 -9.045 1.461 1.00 0.00 H new ATOM 0 HB2 ASP A 3 9.359 -9.823 -0.872 1.00 0.00 H new ATOM 0 HB3 ASP A 3 10.836 -9.115 -1.497 1.00 0.00 H new ATOM 43 N GLY A 4 11.938 -7.036 1.601 1.00 0.00 N ATOM 44 CA GLY A 4 13.288 -6.432 1.814 1.00 0.00 C ATOM 45 C GLY A 4 13.589 -5.468 0.668 1.00 0.00 C ATOM 46 O GLY A 4 13.028 -4.394 0.597 1.00 0.00 O ATOM 0 H GLY A 4 11.193 -6.661 2.188 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.318 -5.904 2.767 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.047 -7.213 1.858 1.00 0.00 H new ATOM 50 N ILE A 5 14.467 -5.848 -0.233 1.00 0.00 N ATOM 51 CA ILE A 5 14.803 -4.956 -1.386 1.00 0.00 C ATOM 52 C ILE A 5 13.541 -4.227 -1.848 1.00 0.00 C ATOM 53 O ILE A 5 13.595 -3.109 -2.318 1.00 0.00 O ATOM 54 CB ILE A 5 15.382 -5.798 -2.531 1.00 0.00 C ATOM 55 CG1 ILE A 5 15.272 -5.037 -3.861 1.00 0.00 C ATOM 56 CG2 ILE A 5 14.610 -7.111 -2.632 1.00 0.00 C ATOM 57 CD1 ILE A 5 15.635 -5.971 -5.017 1.00 0.00 C ATOM 0 H ILE A 5 14.964 -6.738 -0.217 1.00 0.00 H new ATOM 0 HA ILE A 5 15.545 -4.219 -1.080 1.00 0.00 H new ATOM 0 HB ILE A 5 16.433 -6.000 -2.326 1.00 0.00 H new ATOM 0 HG12 ILE A 5 14.259 -4.657 -3.992 1.00 0.00 H new ATOM 0 HG13 ILE A 5 15.938 -4.174 -3.854 1.00 0.00 H new ATOM 0 HG21 ILE A 5 15.019 -7.712 -3.445 1.00 0.00 H new ATOM 0 HG22 ILE A 5 14.700 -7.659 -1.694 1.00 0.00 H new ATOM 0 HG23 ILE A 5 13.559 -6.901 -2.829 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.557 -5.430 -5.960 1.00 0.00 H new ATOM 0 HD12 ILE A 5 16.656 -6.330 -4.888 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.951 -6.820 -5.028 1.00 0.00 H new ATOM 69 N PHE A 6 12.406 -4.846 -1.706 1.00 0.00 N ATOM 70 CA PHE A 6 11.146 -4.177 -2.119 1.00 0.00 C ATOM 71 C PHE A 6 10.340 -3.812 -0.869 1.00 0.00 C ATOM 72 O PHE A 6 9.358 -4.449 -0.545 1.00 0.00 O ATOM 73 CB PHE A 6 10.338 -5.125 -3.002 1.00 0.00 C ATOM 74 CG PHE A 6 10.457 -4.676 -4.437 1.00 0.00 C ATOM 75 CD1 PHE A 6 9.836 -3.494 -4.856 1.00 0.00 C ATOM 76 CD2 PHE A 6 11.196 -5.440 -5.346 1.00 0.00 C ATOM 77 CE1 PHE A 6 9.953 -3.077 -6.188 1.00 0.00 C ATOM 78 CE2 PHE A 6 11.314 -5.025 -6.677 1.00 0.00 C ATOM 79 CZ PHE A 6 10.692 -3.843 -7.098 1.00 0.00 C ATOM 0 H PHE A 6 12.296 -5.785 -1.322 1.00 0.00 H new ATOM 0 HA PHE A 6 11.371 -3.270 -2.681 1.00 0.00 H new ATOM 0 HB2 PHE A 6 10.706 -6.146 -2.895 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.293 -5.129 -2.694 1.00 0.00 H new ATOM 0 HD1 PHE A 6 9.267 -2.904 -4.153 1.00 0.00 H new ATOM 0 HD2 PHE A 6 11.676 -6.351 -5.020 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.474 -2.165 -6.513 1.00 0.00 H new ATOM 0 HE2 PHE A 6 11.884 -5.616 -7.379 1.00 0.00 H new ATOM 0 HZ PHE A 6 10.782 -3.522 -8.125 1.00 0.00 H new ATOM 89 N THR A 7 10.749 -2.789 -0.161 1.00 0.00 N ATOM 90 CA THR A 7 10.009 -2.388 1.064 1.00 0.00 C ATOM 91 C THR A 7 10.607 -1.089 1.604 1.00 0.00 C ATOM 92 O THR A 7 10.965 -0.206 0.850 1.00 0.00 O ATOM 93 CB THR A 7 10.112 -3.494 2.120 1.00 0.00 C ATOM 94 OG1 THR A 7 9.303 -3.154 3.238 1.00 0.00 O ATOM 95 CG2 THR A 7 11.565 -3.654 2.573 1.00 0.00 C ATOM 0 H THR A 7 11.564 -2.217 -0.382 1.00 0.00 H new ATOM 0 HA THR A 7 8.957 -2.232 0.824 1.00 0.00 H new ATOM 0 HB THR A 7 9.768 -4.434 1.688 1.00 0.00 H new ATOM 0 HG1 THR A 7 9.366 -3.861 3.914 1.00 0.00 H new ATOM 0 HG21 THR A 7 11.628 -4.442 3.323 1.00 0.00 H new ATOM 0 HG22 THR A 7 12.186 -3.918 1.717 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.918 -2.716 3.002 1.00 0.00 H new ATOM 103 N ASP A 8 10.717 -0.952 2.896 1.00 0.00 N ATOM 104 CA ASP A 8 11.289 0.304 3.450 1.00 0.00 C ATOM 105 C ASP A 8 12.754 0.088 3.830 1.00 0.00 C ATOM 106 O ASP A 8 13.632 0.759 3.326 1.00 0.00 O ATOM 107 CB ASP A 8 10.495 0.726 4.685 1.00 0.00 C ATOM 108 CG ASP A 8 11.209 1.887 5.380 1.00 0.00 C ATOM 109 OD1 ASP A 8 11.384 2.914 4.745 1.00 0.00 O ATOM 110 OD2 ASP A 8 11.570 1.729 6.534 1.00 0.00 O ATOM 0 H ASP A 8 10.438 -1.649 3.586 1.00 0.00 H new ATOM 0 HA ASP A 8 11.230 1.087 2.694 1.00 0.00 H new ATOM 0 HB2 ASP A 8 9.487 1.025 4.397 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.394 -0.115 5.371 1.00 0.00 H new ATOM 115 N SER A 9 13.022 -0.833 4.720 1.00 0.00 N ATOM 116 CA SER A 9 14.436 -1.082 5.137 1.00 0.00 C ATOM 117 C SER A 9 15.368 -0.968 3.926 1.00 0.00 C ATOM 118 O SER A 9 16.229 -0.115 3.873 1.00 0.00 O ATOM 119 CB SER A 9 14.564 -2.479 5.732 1.00 0.00 C ATOM 120 OG SER A 9 13.577 -3.329 5.162 1.00 0.00 O ATOM 0 H SER A 9 12.325 -1.422 5.175 1.00 0.00 H new ATOM 0 HA SER A 9 14.715 -0.339 5.884 1.00 0.00 H new ATOM 0 HB2 SER A 9 15.559 -2.879 5.538 1.00 0.00 H new ATOM 0 HB3 SER A 9 14.442 -2.437 6.814 1.00 0.00 H new ATOM 0 HG SER A 9 13.660 -4.228 5.543 1.00 0.00 H new ATOM 126 N TYR A 10 15.207 -1.820 2.949 1.00 0.00 N ATOM 127 CA TYR A 10 16.086 -1.747 1.751 1.00 0.00 C ATOM 128 C TYR A 10 16.223 -0.285 1.317 1.00 0.00 C ATOM 129 O TYR A 10 17.311 0.219 1.127 1.00 0.00 O ATOM 130 CB TYR A 10 15.478 -2.610 0.628 1.00 0.00 C ATOM 131 CG TYR A 10 15.047 -1.765 -0.558 1.00 0.00 C ATOM 132 CD1 TYR A 10 13.756 -1.223 -0.599 1.00 0.00 C ATOM 133 CD2 TYR A 10 15.939 -1.526 -1.611 1.00 0.00 C ATOM 134 CE1 TYR A 10 13.358 -0.443 -1.691 1.00 0.00 C ATOM 135 CE2 TYR A 10 15.540 -0.746 -2.702 1.00 0.00 C ATOM 136 CZ TYR A 10 14.250 -0.204 -2.743 1.00 0.00 C ATOM 137 OH TYR A 10 13.857 0.564 -3.819 1.00 0.00 O ATOM 0 H TYR A 10 14.506 -2.561 2.930 1.00 0.00 H new ATOM 0 HA TYR A 10 17.080 -2.131 1.980 1.00 0.00 H new ATOM 0 HB2 TYR A 10 16.209 -3.350 0.301 1.00 0.00 H new ATOM 0 HB3 TYR A 10 14.620 -3.159 1.015 1.00 0.00 H new ATOM 0 HD1 TYR A 10 13.067 -1.407 0.212 1.00 0.00 H new ATOM 0 HD2 TYR A 10 16.935 -1.944 -1.581 1.00 0.00 H new ATOM 0 HE1 TYR A 10 12.362 -0.025 -1.722 1.00 0.00 H new ATOM 0 HE2 TYR A 10 16.228 -0.562 -3.514 1.00 0.00 H new ATOM 0 HH TYR A 10 14.596 0.632 -4.459 1.00 0.00 H new ATOM 147 N SER A 11 15.123 0.395 1.164 1.00 0.00 N ATOM 148 CA SER A 11 15.186 1.819 0.749 1.00 0.00 C ATOM 149 C SER A 11 16.203 2.542 1.633 1.00 0.00 C ATOM 150 O SER A 11 17.138 3.150 1.152 1.00 0.00 O ATOM 151 CB SER A 11 13.802 2.444 0.909 1.00 0.00 C ATOM 152 OG SER A 11 13.862 3.821 0.563 1.00 0.00 O ATOM 0 H SER A 11 14.184 0.025 1.309 1.00 0.00 H new ATOM 0 HA SER A 11 15.493 1.903 -0.293 1.00 0.00 H new ATOM 0 HB2 SER A 11 13.083 1.929 0.272 1.00 0.00 H new ATOM 0 HB3 SER A 11 13.457 2.331 1.937 1.00 0.00 H new ATOM 0 HG SER A 11 12.974 4.223 0.664 1.00 0.00 H new ATOM 158 N ARG A 12 16.041 2.458 2.925 1.00 0.00 N ATOM 159 CA ARG A 12 17.014 3.116 3.841 1.00 0.00 C ATOM 160 C ARG A 12 18.330 2.341 3.784 1.00 0.00 C ATOM 161 O ARG A 12 19.385 2.850 4.107 1.00 0.00 O ATOM 162 CB ARG A 12 16.464 3.101 5.275 1.00 0.00 C ATOM 163 CG ARG A 12 16.564 1.694 5.872 1.00 0.00 C ATOM 164 CD ARG A 12 16.433 1.778 7.394 1.00 0.00 C ATOM 165 NE ARG A 12 17.321 2.858 7.910 1.00 0.00 N ATOM 166 CZ ARG A 12 16.837 3.780 8.696 1.00 0.00 C ATOM 167 NH1 ARG A 12 15.873 4.554 8.278 1.00 0.00 N ATOM 168 NH2 ARG A 12 17.318 3.929 9.900 1.00 0.00 N ATOM 0 H ARG A 12 15.277 1.963 3.385 1.00 0.00 H new ATOM 0 HA ARG A 12 17.176 4.150 3.537 1.00 0.00 H new ATOM 0 HB2 ARG A 12 17.022 3.805 5.892 1.00 0.00 H new ATOM 0 HB3 ARG A 12 15.425 3.430 5.276 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.780 1.057 5.463 1.00 0.00 H new ATOM 0 HG3 ARG A 12 17.517 1.239 5.602 1.00 0.00 H new ATOM 0 HD2 ARG A 12 15.398 1.980 7.670 1.00 0.00 H new ATOM 0 HD3 ARG A 12 16.703 0.824 7.846 1.00 0.00 H new ATOM 0 HE ARG A 12 18.307 2.876 7.649 1.00 0.00 H new ATOM 0 HH11 ARG A 12 15.498 4.438 7.337 1.00 0.00 H new ATOM 0 HH12 ARG A 12 15.495 5.275 8.893 1.00 0.00 H new ATOM 0 HH21 ARG A 12 18.072 3.325 10.226 1.00 0.00 H new ATOM 0 HH22 ARG A 12 16.940 4.650 10.515 1.00 0.00 H new ATOM 182 N TYR A 13 18.262 1.105 3.372 1.00 0.00 N ATOM 183 CA TYR A 13 19.486 0.265 3.283 1.00 0.00 C ATOM 184 C TYR A 13 20.081 0.395 1.872 1.00 0.00 C ATOM 185 O TYR A 13 21.045 -0.261 1.531 1.00 0.00 O ATOM 186 CB TYR A 13 19.093 -1.194 3.603 1.00 0.00 C ATOM 187 CG TYR A 13 19.727 -2.173 2.636 1.00 0.00 C ATOM 188 CD1 TYR A 13 19.290 -2.229 1.306 1.00 0.00 C ATOM 189 CD2 TYR A 13 20.746 -3.025 3.074 1.00 0.00 C ATOM 190 CE1 TYR A 13 19.875 -3.135 0.416 1.00 0.00 C ATOM 191 CE2 TYR A 13 21.331 -3.932 2.184 1.00 0.00 C ATOM 192 CZ TYR A 13 20.896 -3.987 0.854 1.00 0.00 C ATOM 193 OH TYR A 13 21.474 -4.882 -0.024 1.00 0.00 O ATOM 0 H TYR A 13 17.400 0.638 3.091 1.00 0.00 H new ATOM 0 HA TYR A 13 20.243 0.589 3.997 1.00 0.00 H new ATOM 0 HB2 TYR A 13 19.399 -1.438 4.620 1.00 0.00 H new ATOM 0 HB3 TYR A 13 18.008 -1.295 3.564 1.00 0.00 H new ATOM 0 HD1 TYR A 13 18.502 -1.573 0.968 1.00 0.00 H new ATOM 0 HD2 TYR A 13 21.081 -2.983 4.100 1.00 0.00 H new ATOM 0 HE1 TYR A 13 19.539 -3.178 -0.610 1.00 0.00 H new ATOM 0 HE2 TYR A 13 22.118 -4.590 2.523 1.00 0.00 H new ATOM 0 HH TYR A 13 22.166 -5.396 0.442 1.00 0.00 H new ATOM 203 N ARG A 14 19.512 1.238 1.052 1.00 0.00 N ATOM 204 CA ARG A 14 20.041 1.409 -0.330 1.00 0.00 C ATOM 205 C ARG A 14 20.549 2.841 -0.508 1.00 0.00 C ATOM 206 O ARG A 14 21.738 3.093 -0.497 1.00 0.00 O ATOM 207 CB ARG A 14 18.924 1.135 -1.340 1.00 0.00 C ATOM 208 CG ARG A 14 19.421 0.145 -2.395 1.00 0.00 C ATOM 209 CD ARG A 14 18.573 0.279 -3.661 1.00 0.00 C ATOM 210 NE ARG A 14 19.382 0.922 -4.735 1.00 0.00 N ATOM 211 CZ ARG A 14 18.803 1.344 -5.825 1.00 0.00 C ATOM 212 NH1 ARG A 14 17.798 2.174 -5.751 1.00 0.00 N ATOM 213 NH2 ARG A 14 19.227 0.935 -6.990 1.00 0.00 N ATOM 0 H ARG A 14 18.703 1.816 1.281 1.00 0.00 H new ATOM 0 HA ARG A 14 20.861 0.710 -0.495 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.049 0.731 -0.830 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.614 2.065 -1.816 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.469 0.338 -2.625 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.361 -0.873 -2.010 1.00 0.00 H new ATOM 0 HD2 ARG A 14 18.230 -0.703 -3.988 1.00 0.00 H new ATOM 0 HD3 ARG A 14 17.684 0.875 -3.455 1.00 0.00 H new ATOM 0 HE ARG A 14 20.389 1.032 -4.618 1.00 0.00 H new ATOM 0 HH11 ARG A 14 17.466 2.493 -4.841 1.00 0.00 H new ATOM 0 HH12 ARG A 14 17.345 2.504 -6.603 1.00 0.00 H new ATOM 0 HH21 ARG A 14 20.011 0.285 -7.048 1.00 0.00 H new ATOM 0 HH22 ARG A 14 18.774 1.265 -7.842 1.00 0.00 H new ATOM 227 N LYS A 15 19.656 3.781 -0.675 1.00 0.00 N ATOM 228 CA LYS A 15 20.082 5.199 -0.854 1.00 0.00 C ATOM 229 C LYS A 15 21.222 5.522 0.116 1.00 0.00 C ATOM 230 O LYS A 15 22.208 6.129 -0.251 1.00 0.00 O ATOM 231 CB LYS A 15 18.898 6.131 -0.578 1.00 0.00 C ATOM 232 CG LYS A 15 17.957 5.485 0.442 1.00 0.00 C ATOM 233 CD LYS A 15 17.313 6.571 1.305 1.00 0.00 C ATOM 234 CE LYS A 15 16.253 7.312 0.487 1.00 0.00 C ATOM 235 NZ LYS A 15 14.899 6.811 0.859 1.00 0.00 N ATOM 0 H LYS A 15 18.648 3.627 -0.695 1.00 0.00 H new ATOM 0 HA LYS A 15 20.426 5.343 -1.878 1.00 0.00 H new ATOM 0 HB2 LYS A 15 19.257 7.088 -0.200 1.00 0.00 H new ATOM 0 HB3 LYS A 15 18.361 6.335 -1.504 1.00 0.00 H new ATOM 0 HG2 LYS A 15 17.187 4.910 -0.072 1.00 0.00 H new ATOM 0 HG3 LYS A 15 18.510 4.787 1.071 1.00 0.00 H new ATOM 0 HD2 LYS A 15 16.859 6.125 2.190 1.00 0.00 H new ATOM 0 HD3 LYS A 15 18.072 7.270 1.655 1.00 0.00 H new ATOM 0 HE2 LYS A 15 16.319 8.384 0.672 1.00 0.00 H new ATOM 0 HE3 LYS A 15 16.429 7.161 -0.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 14.178 7.314 0.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 14.840 5.792 0.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 14.734 6.977 1.872 1.00 0.00 H new ATOM 249 N GLN A 16 21.097 5.118 1.351 1.00 0.00 N ATOM 250 CA GLN A 16 22.179 5.403 2.338 1.00 0.00 C ATOM 251 C GLN A 16 23.521 4.951 1.758 1.00 0.00 C ATOM 252 O GLN A 16 24.436 5.735 1.601 1.00 0.00 O ATOM 253 CB GLN A 16 21.909 4.644 3.642 1.00 0.00 C ATOM 254 CG GLN A 16 20.679 5.233 4.340 1.00 0.00 C ATOM 255 CD GLN A 16 20.781 6.759 4.361 1.00 0.00 C ATOM 256 OE1 GLN A 16 21.855 7.306 4.516 1.00 0.00 O ATOM 257 NE2 GLN A 16 19.701 7.475 4.210 1.00 0.00 N ATOM 0 H GLN A 16 20.296 4.605 1.719 1.00 0.00 H new ATOM 0 HA GLN A 16 22.206 6.473 2.545 1.00 0.00 H new ATOM 0 HB2 GLN A 16 21.748 3.587 3.431 1.00 0.00 H new ATOM 0 HB3 GLN A 16 22.777 4.709 4.298 1.00 0.00 H new ATOM 0 HG2 GLN A 16 19.772 4.926 3.820 1.00 0.00 H new ATOM 0 HG3 GLN A 16 20.608 4.849 5.358 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.799 7.017 4.080 1.00 0.00 H new ATOM 0 HE22 GLN A 16 19.758 8.493 4.222 1.00 0.00 H new ATOM 266 N MET A 17 23.644 3.691 1.440 1.00 0.00 N ATOM 267 CA MET A 17 24.925 3.183 0.870 1.00 0.00 C ATOM 268 C MET A 17 25.464 4.178 -0.158 1.00 0.00 C ATOM 269 O MET A 17 26.455 4.842 0.072 1.00 0.00 O ATOM 270 CB MET A 17 24.683 1.832 0.195 1.00 0.00 C ATOM 271 CG MET A 17 24.239 0.809 1.241 1.00 0.00 C ATOM 272 SD MET A 17 24.700 -0.854 0.693 1.00 0.00 S ATOM 273 CE MET A 17 24.214 -1.733 2.198 1.00 0.00 C ATOM 0 H MET A 17 22.911 2.990 1.550 1.00 0.00 H new ATOM 0 HA MET A 17 25.654 3.064 1.672 1.00 0.00 H new ATOM 0 HB2 MET A 17 23.921 1.931 -0.578 1.00 0.00 H new ATOM 0 HB3 MET A 17 25.594 1.492 -0.298 1.00 0.00 H new ATOM 0 HG2 MET A 17 24.705 1.029 2.201 1.00 0.00 H new ATOM 0 HG3 MET A 17 23.161 0.869 1.389 1.00 0.00 H new ATOM 0 HE1 MET A 17 24.365 -2.803 2.059 1.00 0.00 H new ATOM 0 HE2 MET A 17 24.821 -1.386 3.034 1.00 0.00 H new ATOM 0 HE3 MET A 17 23.162 -1.540 2.409 1.00 0.00 H new ATOM 283 N ALA A 18 24.824 4.282 -1.292 1.00 0.00 N ATOM 284 CA ALA A 18 25.303 5.233 -2.336 1.00 0.00 C ATOM 285 C ALA A 18 25.720 6.545 -1.677 1.00 0.00 C ATOM 286 O ALA A 18 26.839 6.995 -1.827 1.00 0.00 O ATOM 287 CB ALA A 18 24.178 5.499 -3.336 1.00 0.00 C ATOM 0 H ALA A 18 23.990 3.749 -1.540 1.00 0.00 H new ATOM 0 HA ALA A 18 26.158 4.801 -2.857 1.00 0.00 H new ATOM 0 HB1 ALA A 18 24.527 6.194 -4.100 1.00 0.00 H new ATOM 0 HB2 ALA A 18 23.881 4.562 -3.807 1.00 0.00 H new ATOM 0 HB3 ALA A 18 23.323 5.931 -2.816 1.00 0.00 H new ATOM 293 N VAL A 19 24.827 7.157 -0.950 1.00 0.00 N ATOM 294 CA VAL A 19 25.163 8.445 -0.268 1.00 0.00 C ATOM 295 C VAL A 19 26.597 8.373 0.282 1.00 0.00 C ATOM 296 O VAL A 19 27.425 9.211 -0.014 1.00 0.00 O ATOM 297 CB VAL A 19 24.167 8.696 0.878 1.00 0.00 C ATOM 298 CG1 VAL A 19 24.791 9.614 1.935 1.00 0.00 C ATOM 299 CG2 VAL A 19 22.907 9.366 0.321 1.00 0.00 C ATOM 0 H VAL A 19 23.876 6.822 -0.797 1.00 0.00 H new ATOM 0 HA VAL A 19 25.096 9.267 -0.981 1.00 0.00 H new ATOM 0 HB VAL A 19 23.913 7.740 1.336 1.00 0.00 H new ATOM 0 HG11 VAL A 19 24.075 9.782 2.739 1.00 0.00 H new ATOM 0 HG12 VAL A 19 25.688 9.145 2.340 1.00 0.00 H new ATOM 0 HG13 VAL A 19 25.055 10.568 1.478 1.00 0.00 H new ATOM 0 HG21 VAL A 19 22.201 9.544 1.132 1.00 0.00 H new ATOM 0 HG22 VAL A 19 23.174 10.316 -0.142 1.00 0.00 H new ATOM 0 HG23 VAL A 19 22.448 8.716 -0.423 1.00 0.00 H new ATOM 309 N LYS A 20 26.897 7.380 1.078 1.00 0.00 N ATOM 310 CA LYS A 20 28.274 7.265 1.635 1.00 0.00 C ATOM 311 C LYS A 20 29.139 6.435 0.684 1.00 0.00 C ATOM 312 O LYS A 20 28.750 6.146 -0.430 1.00 0.00 O ATOM 313 CB LYS A 20 28.216 6.578 3.001 1.00 0.00 C ATOM 314 CG LYS A 20 27.084 7.185 3.831 1.00 0.00 C ATOM 315 CD LYS A 20 26.621 6.174 4.883 1.00 0.00 C ATOM 316 CE LYS A 20 26.154 4.893 4.189 1.00 0.00 C ATOM 317 NZ LYS A 20 25.233 4.146 5.092 1.00 0.00 N ATOM 0 H LYS A 20 26.249 6.646 1.365 1.00 0.00 H new ATOM 0 HA LYS A 20 28.706 8.260 1.747 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.055 5.507 2.875 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.167 6.698 3.521 1.00 0.00 H new ATOM 0 HG2 LYS A 20 27.425 8.100 4.316 1.00 0.00 H new ATOM 0 HG3 LYS A 20 26.251 7.459 3.184 1.00 0.00 H new ATOM 0 HD2 LYS A 20 27.436 5.951 5.572 1.00 0.00 H new ATOM 0 HD3 LYS A 20 25.809 6.596 5.476 1.00 0.00 H new ATOM 0 HE2 LYS A 20 25.647 5.137 3.255 1.00 0.00 H new ATOM 0 HE3 LYS A 20 27.012 4.272 3.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 24.709 3.435 4.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 25.785 3.671 5.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 24.562 4.809 5.529 1.00 0.00 H new HETATM 331 N LYN A 21 30.309 6.048 1.114 1.00 0.00 N HETATM 332 CA LYN A 21 31.197 5.237 0.234 1.00 0.00 C HETATM 333 CB LYN A 21 31.283 5.889 -1.148 1.00 0.00 C HETATM 334 CG LYN A 21 31.481 7.398 -0.990 1.00 0.00 C HETATM 335 CD LYN A 21 30.369 8.140 -1.736 1.00 0.00 C HETATM 336 CE LYN A 21 30.291 7.631 -3.176 1.00 0.00 C HETATM 337 NZ LYN A 21 28.915 7.129 -3.452 1.00 0.00 N HETATM 338 C LYN A 21 32.595 5.161 0.850 1.00 0.00 C HETATM 339 O LYN A 21 32.837 5.695 1.914 1.00 0.00 O HETATM 340 NT LYN A 21 33.536 4.514 0.219 1.00 0.00 N HETATM 0 HZ3 LYN A 21 28.969 6.278 -4.012 1.00 0.00 H new HETATM 0 HZ2 LYN A 21 28.444 6.926 -2.571 1.00 0.00 H new HETATM 0 HZ1 LYN A 21 28.390 7.839 -3.962 1.00 0.00 H new HETATM 0 HG3 LYN A 21 31.468 7.669 0.066 1.00 0.00 H new HETATM 0 HG2 LYN A 21 32.455 7.691 -1.382 1.00 0.00 H new HETATM 0 HE3 LYN A 21 30.543 8.432 -3.870 1.00 0.00 H new HETATM 0 HE2 LYN A 21 31.018 6.834 -3.331 1.00 0.00 H new HETATM 0 HD3 LYN A 21 29.414 7.987 -1.233 1.00 0.00 H new HETATM 0 HD2 LYN A 21 30.565 9.212 -1.728 1.00 0.00 H new HETATM 0 HB3 LYN A 21 32.111 5.460 -1.713 1.00 0.00 H new HETATM 0 HB2 LYN A 21 30.373 5.688 -1.714 1.00 0.00 H new HETATM 0 HA LYN A 21 30.788 4.231 0.135 1.00 0.00 H new HETATM 0 H2 LYN A 21 30.139 5.755 2.076 1.00 0.00 H new HETATM 0 H LYN A 21 34.129 4.723 -0.584 1.00 0.00 H new TER 356 LYN A 21