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 -119:sc= -1.6 (180deg=-4.42!) USER MOD Set 1.2: A 20 LYS NZ :NH3+ 180:sc= -0.182 (180deg=-0.182) USER MOD Set 2.1: A 11 SER OG : rot 180:sc= 0.0479 USER MOD Set 2.2: A 15 LYS NZ :NH3+ 162:sc= 0.0497 (180deg=0) USER MOD Single : A 1 HIS : no HD1:sc= -1.18 K(o=-1.2,f=-0.02) USER MOD Single : A 1 HIS N :NH3+ 143:sc= 0.0433 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.459 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.423 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0305 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= -0.479 X(o=-0.48,f=-0.47) USER MOD Single : A 21 LYN NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.715 1.656 1.068 1.00 0.00 N ATOM 2 CA HIS A 1 2.274 2.575 0.036 1.00 0.00 C ATOM 3 C HIS A 1 3.788 2.379 -0.055 1.00 0.00 C ATOM 4 O HIS A 1 4.441 2.056 0.917 1.00 0.00 O ATOM 5 CB HIS A 1 1.973 4.024 0.426 1.00 0.00 C ATOM 6 CG HIS A 1 2.374 4.938 -0.699 1.00 0.00 C ATOM 7 ND1 HIS A 1 2.813 6.234 -0.478 1.00 0.00 N ATOM 8 CD2 HIS A 1 2.409 4.757 -2.060 1.00 0.00 C ATOM 9 CE1 HIS A 1 3.091 6.777 -1.677 1.00 0.00 C ATOM 10 NE2 HIS A 1 2.862 5.920 -2.675 1.00 0.00 N ATOM 0 H1 HIS A 1 0.945 2.134 1.578 1.00 0.00 H new ATOM 0 H2 HIS A 1 1.346 0.800 0.607 1.00 0.00 H new ATOM 0 H3 HIS A 1 2.464 1.392 1.740 1.00 0.00 H new ATOM 0 HA HIS A 1 1.819 2.355 -0.930 1.00 0.00 H new ATOM 0 HB2 HIS A 1 0.911 4.141 0.643 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.515 4.288 1.334 1.00 0.00 H new ATOM 0 HD2 HIS A 1 2.128 3.850 -2.575 1.00 0.00 H new ATOM 0 HE1 HIS A 1 3.455 7.784 -1.816 1.00 0.00 H new ATOM 0 HE2 HIS A 1 2.991 6.083 -3.674 1.00 0.00 H new ATOM 20 N SER A 2 4.353 2.575 -1.215 1.00 0.00 N ATOM 21 CA SER A 2 5.825 2.402 -1.362 1.00 0.00 C ATOM 22 C SER A 2 6.262 2.878 -2.752 1.00 0.00 C ATOM 23 O SER A 2 5.468 2.946 -3.669 1.00 0.00 O ATOM 24 CB SER A 2 6.183 0.926 -1.197 1.00 0.00 C ATOM 25 OG SER A 2 4.990 0.156 -1.146 1.00 0.00 O ATOM 0 H SER A 2 3.860 2.847 -2.065 1.00 0.00 H new ATOM 0 HA SER A 2 6.336 2.990 -0.599 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.807 0.596 -2.028 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.763 0.780 -0.286 1.00 0.00 H new ATOM 0 HG SER A 2 5.217 -0.792 -1.042 1.00 0.00 H new ATOM 31 N ASP A 3 7.516 3.211 -2.917 1.00 0.00 N ATOM 32 CA ASP A 3 7.991 3.683 -4.249 1.00 0.00 C ATOM 33 C ASP A 3 9.516 3.541 -4.330 1.00 0.00 C ATOM 34 O ASP A 3 10.231 4.522 -4.357 1.00 0.00 O ATOM 35 CB ASP A 3 7.620 5.155 -4.416 1.00 0.00 C ATOM 36 CG ASP A 3 7.674 5.532 -5.897 1.00 0.00 C ATOM 37 OD1 ASP A 3 6.982 4.898 -6.676 1.00 0.00 O ATOM 38 OD2 ASP A 3 8.408 6.449 -6.228 1.00 0.00 O ATOM 0 H ASP A 3 8.229 3.176 -2.188 1.00 0.00 H new ATOM 0 HA ASP A 3 7.526 3.087 -5.035 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.621 5.336 -4.020 1.00 0.00 H new ATOM 0 HB3 ASP A 3 8.307 5.781 -3.846 1.00 0.00 H new ATOM 43 N GLY A 4 10.028 2.337 -4.357 1.00 0.00 N ATOM 44 CA GLY A 4 11.510 2.172 -4.421 1.00 0.00 C ATOM 45 C GLY A 4 12.098 2.532 -3.059 1.00 0.00 C ATOM 46 O GLY A 4 11.893 1.834 -2.086 1.00 0.00 O ATOM 0 H GLY A 4 9.490 1.470 -4.338 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.766 1.146 -4.684 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.929 2.814 -5.196 1.00 0.00 H new ATOM 50 N ILE A 5 12.817 3.621 -2.977 1.00 0.00 N ATOM 51 CA ILE A 5 13.408 4.031 -1.668 1.00 0.00 C ATOM 52 C ILE A 5 12.391 3.795 -0.547 1.00 0.00 C ATOM 53 O ILE A 5 12.752 3.565 0.589 1.00 0.00 O ATOM 54 CB ILE A 5 13.799 5.508 -1.728 1.00 0.00 C ATOM 55 CG1 ILE A 5 14.004 6.059 -0.305 1.00 0.00 C ATOM 56 CG2 ILE A 5 12.702 6.289 -2.443 1.00 0.00 C ATOM 57 CD1 ILE A 5 12.658 6.446 0.320 1.00 0.00 C ATOM 0 H ILE A 5 13.021 4.244 -3.759 1.00 0.00 H new ATOM 0 HA ILE A 5 14.298 3.436 -1.464 1.00 0.00 H new ATOM 0 HB ILE A 5 14.734 5.614 -2.277 1.00 0.00 H new ATOM 0 HG12 ILE A 5 14.497 5.309 0.314 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.661 6.929 -0.336 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.976 7.343 -2.488 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.580 5.902 -3.455 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.764 6.181 -1.898 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.822 6.833 1.326 1.00 0.00 H new ATOM 0 HD12 ILE A 5 12.180 7.212 -0.291 1.00 0.00 H new ATOM 0 HD13 ILE A 5 12.014 5.568 0.370 1.00 0.00 H new ATOM 69 N PHE A 6 11.124 3.843 -0.856 1.00 0.00 N ATOM 70 CA PHE A 6 10.096 3.610 0.193 1.00 0.00 C ATOM 71 C PHE A 6 9.453 2.238 -0.021 1.00 0.00 C ATOM 72 O PHE A 6 8.352 2.134 -0.522 1.00 0.00 O ATOM 73 CB PHE A 6 9.023 4.691 0.101 1.00 0.00 C ATOM 74 CG PHE A 6 8.951 5.424 1.414 1.00 0.00 C ATOM 75 CD1 PHE A 6 8.089 4.973 2.419 1.00 0.00 C ATOM 76 CD2 PHE A 6 9.746 6.554 1.625 1.00 0.00 C ATOM 77 CE1 PHE A 6 8.021 5.656 3.638 1.00 0.00 C ATOM 78 CE2 PHE A 6 9.681 7.237 2.843 1.00 0.00 C ATOM 79 CZ PHE A 6 8.817 6.789 3.851 1.00 0.00 C ATOM 0 H PHE A 6 10.758 4.033 -1.789 1.00 0.00 H new ATOM 0 HA PHE A 6 10.565 3.644 1.176 1.00 0.00 H new ATOM 0 HB2 PHE A 6 9.257 5.386 -0.706 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.057 4.244 -0.134 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.477 4.099 2.254 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.411 6.900 0.847 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.355 5.310 4.415 1.00 0.00 H new ATOM 0 HE2 PHE A 6 10.296 8.109 3.007 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.765 7.317 4.792 1.00 0.00 H new ATOM 89 N THR A 7 10.127 1.184 0.352 1.00 0.00 N ATOM 90 CA THR A 7 9.545 -0.172 0.166 1.00 0.00 C ATOM 91 C THR A 7 10.504 -1.213 0.738 1.00 0.00 C ATOM 92 O THR A 7 11.164 -0.979 1.731 1.00 0.00 O ATOM 93 CB THR A 7 9.326 -0.437 -1.326 1.00 0.00 C ATOM 94 OG1 THR A 7 8.698 -1.700 -1.493 1.00 0.00 O ATOM 95 CG2 THR A 7 10.671 -0.433 -2.054 1.00 0.00 C ATOM 0 H THR A 7 11.054 1.205 0.777 1.00 0.00 H new ATOM 0 HA THR A 7 8.588 -0.234 0.684 1.00 0.00 H new ATOM 0 HB THR A 7 8.691 0.344 -1.743 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.555 -1.871 -2.447 1.00 0.00 H new ATOM 0 HG21 THR A 7 10.511 -0.622 -3.115 1.00 0.00 H new ATOM 0 HG22 THR A 7 11.151 0.537 -1.927 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.311 -1.212 -1.640 1.00 0.00 H new ATOM 103 N ASP A 8 10.592 -2.361 0.128 1.00 0.00 N ATOM 104 CA ASP A 8 11.513 -3.401 0.655 1.00 0.00 C ATOM 105 C ASP A 8 12.837 -3.343 -0.104 1.00 0.00 C ATOM 106 O ASP A 8 13.885 -3.176 0.487 1.00 0.00 O ATOM 107 CB ASP A 8 10.882 -4.783 0.487 1.00 0.00 C ATOM 108 CG ASP A 8 11.734 -5.826 1.212 1.00 0.00 C ATOM 109 OD1 ASP A 8 12.154 -5.549 2.324 1.00 0.00 O ATOM 110 OD2 ASP A 8 11.951 -6.884 0.645 1.00 0.00 O ATOM 0 H ASP A 8 10.069 -2.622 -0.708 1.00 0.00 H new ATOM 0 HA ASP A 8 11.696 -3.218 1.714 1.00 0.00 H new ATOM 0 HB2 ASP A 8 9.869 -4.783 0.889 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.805 -5.033 -0.571 1.00 0.00 H new ATOM 115 N SER A 9 12.797 -3.484 -1.406 1.00 0.00 N ATOM 116 CA SER A 9 14.060 -3.435 -2.205 1.00 0.00 C ATOM 117 C SER A 9 15.006 -2.383 -1.614 1.00 0.00 C ATOM 118 O SER A 9 16.093 -2.690 -1.168 1.00 0.00 O ATOM 119 CB SER A 9 13.747 -3.055 -3.648 1.00 0.00 C ATOM 120 OG SER A 9 12.462 -2.449 -3.710 1.00 0.00 O ATOM 0 H SER A 9 11.946 -3.631 -1.949 1.00 0.00 H new ATOM 0 HA SER A 9 14.531 -4.417 -2.176 1.00 0.00 H new ATOM 0 HB2 SER A 9 14.504 -2.368 -4.027 1.00 0.00 H new ATOM 0 HB3 SER A 9 13.774 -3.941 -4.283 1.00 0.00 H new ATOM 0 HG SER A 9 12.261 -2.203 -4.637 1.00 0.00 H new ATOM 126 N TYR A 10 14.602 -1.140 -1.608 1.00 0.00 N ATOM 127 CA TYR A 10 15.478 -0.080 -1.048 1.00 0.00 C ATOM 128 C TYR A 10 16.011 -0.523 0.312 1.00 0.00 C ATOM 129 O TYR A 10 17.189 -0.474 0.570 1.00 0.00 O ATOM 130 CB TYR A 10 14.682 1.230 -0.938 1.00 0.00 C ATOM 131 CG TYR A 10 14.485 1.656 0.505 1.00 0.00 C ATOM 132 CD1 TYR A 10 13.397 1.166 1.236 1.00 0.00 C ATOM 133 CD2 TYR A 10 15.389 2.541 1.106 1.00 0.00 C ATOM 134 CE1 TYR A 10 13.212 1.559 2.566 1.00 0.00 C ATOM 135 CE2 TYR A 10 15.204 2.935 2.436 1.00 0.00 C ATOM 136 CZ TYR A 10 14.115 2.444 3.166 1.00 0.00 C ATOM 137 OH TYR A 10 13.933 2.833 4.478 1.00 0.00 O ATOM 0 H TYR A 10 13.704 -0.817 -1.967 1.00 0.00 H new ATOM 0 HA TYR A 10 16.330 0.090 -1.706 1.00 0.00 H new ATOM 0 HB2 TYR A 10 15.204 2.018 -1.481 1.00 0.00 H new ATOM 0 HB3 TYR A 10 13.710 1.105 -1.415 1.00 0.00 H new ATOM 0 HD1 TYR A 10 12.699 0.484 0.773 1.00 0.00 H new ATOM 0 HD2 TYR A 10 16.229 2.920 0.543 1.00 0.00 H new ATOM 0 HE1 TYR A 10 12.372 1.179 3.130 1.00 0.00 H new ATOM 0 HE2 TYR A 10 15.901 3.618 2.899 1.00 0.00 H new ATOM 0 HH TYR A 10 14.649 3.449 4.739 1.00 0.00 H new ATOM 147 N SER A 11 15.158 -0.954 1.185 1.00 0.00 N ATOM 148 CA SER A 11 15.641 -1.392 2.515 1.00 0.00 C ATOM 149 C SER A 11 16.824 -2.348 2.321 1.00 0.00 C ATOM 150 O SER A 11 17.806 -2.289 3.034 1.00 0.00 O ATOM 151 CB SER A 11 14.499 -2.094 3.245 1.00 0.00 C ATOM 152 OG SER A 11 14.971 -2.606 4.484 1.00 0.00 O ATOM 0 H SER A 11 14.151 -1.023 1.038 1.00 0.00 H new ATOM 0 HA SER A 11 15.969 -0.538 3.107 1.00 0.00 H new ATOM 0 HB2 SER A 11 13.680 -1.396 3.416 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.105 -2.904 2.631 1.00 0.00 H new ATOM 0 HG SER A 11 14.237 -3.055 4.953 1.00 0.00 H new ATOM 158 N ARG A 12 16.739 -3.221 1.354 1.00 0.00 N ATOM 159 CA ARG A 12 17.861 -4.177 1.102 1.00 0.00 C ATOM 160 C ARG A 12 18.934 -3.511 0.228 1.00 0.00 C ATOM 161 O ARG A 12 20.091 -3.879 0.259 1.00 0.00 O ATOM 162 CB ARG A 12 17.318 -5.430 0.395 1.00 0.00 C ATOM 163 CG ARG A 12 17.045 -5.149 -1.089 1.00 0.00 C ATOM 164 CD ARG A 12 17.169 -6.453 -1.879 1.00 0.00 C ATOM 165 NE ARG A 12 16.436 -7.537 -1.167 1.00 0.00 N ATOM 166 CZ ARG A 12 17.066 -8.618 -0.796 1.00 0.00 C ATOM 167 NH1 ARG A 12 17.447 -9.490 -1.689 1.00 0.00 N ATOM 168 NH2 ARG A 12 17.316 -8.827 0.468 1.00 0.00 N ATOM 0 H ARG A 12 15.941 -3.315 0.726 1.00 0.00 H new ATOM 0 HA ARG A 12 18.309 -4.463 2.054 1.00 0.00 H new ATOM 0 HB2 ARG A 12 18.036 -6.245 0.488 1.00 0.00 H new ATOM 0 HB3 ARG A 12 16.399 -5.757 0.882 1.00 0.00 H new ATOM 0 HG2 ARG A 12 16.048 -4.727 -1.214 1.00 0.00 H new ATOM 0 HG3 ARG A 12 17.753 -4.412 -1.468 1.00 0.00 H new ATOM 0 HD2 ARG A 12 16.763 -6.323 -2.882 1.00 0.00 H new ATOM 0 HD3 ARG A 12 18.219 -6.723 -1.993 1.00 0.00 H new ATOM 0 HE ARG A 12 15.441 -7.434 -0.969 1.00 0.00 H new ATOM 0 HH11 ARG A 12 17.252 -9.327 -2.677 1.00 0.00 H new ATOM 0 HH12 ARG A 12 17.939 -10.335 -1.399 1.00 0.00 H new ATOM 0 HH21 ARG A 12 17.019 -8.145 1.166 1.00 0.00 H new ATOM 0 HH22 ARG A 12 17.808 -9.672 0.758 1.00 0.00 H new ATOM 182 N TYR A 13 18.552 -2.541 -0.557 1.00 0.00 N ATOM 183 CA TYR A 13 19.534 -1.850 -1.448 1.00 0.00 C ATOM 184 C TYR A 13 20.181 -0.686 -0.677 1.00 0.00 C ATOM 185 O TYR A 13 21.308 -0.308 -0.926 1.00 0.00 O ATOM 186 CB TYR A 13 18.782 -1.375 -2.720 1.00 0.00 C ATOM 187 CG TYR A 13 19.072 0.075 -3.067 1.00 0.00 C ATOM 188 CD1 TYR A 13 20.391 0.528 -3.167 1.00 0.00 C ATOM 189 CD2 TYR A 13 18.011 0.964 -3.301 1.00 0.00 C ATOM 190 CE1 TYR A 13 20.653 1.863 -3.493 1.00 0.00 C ATOM 191 CE2 TYR A 13 18.273 2.298 -3.628 1.00 0.00 C ATOM 192 CZ TYR A 13 19.594 2.749 -3.723 1.00 0.00 C ATOM 193 OH TYR A 13 19.853 4.065 -4.046 1.00 0.00 O ATOM 0 H TYR A 13 17.595 -2.193 -0.621 1.00 0.00 H new ATOM 0 HA TYR A 13 20.337 -2.519 -1.757 1.00 0.00 H new ATOM 0 HB2 TYR A 13 19.064 -2.009 -3.561 1.00 0.00 H new ATOM 0 HB3 TYR A 13 17.710 -1.501 -2.571 1.00 0.00 H new ATOM 0 HD1 TYR A 13 21.210 -0.154 -2.992 1.00 0.00 H new ATOM 0 HD2 TYR A 13 16.991 0.617 -3.228 1.00 0.00 H new ATOM 0 HE1 TYR A 13 21.673 2.210 -3.567 1.00 0.00 H new ATOM 0 HE2 TYR A 13 17.455 2.980 -3.807 1.00 0.00 H new ATOM 0 HH TYR A 13 19.007 4.543 -4.174 1.00 0.00 H new ATOM 203 N ARG A 14 19.476 -0.132 0.264 1.00 0.00 N ATOM 204 CA ARG A 14 20.032 0.997 1.068 1.00 0.00 C ATOM 205 C ARG A 14 21.140 0.475 1.987 1.00 0.00 C ATOM 206 O ARG A 14 22.287 0.860 1.872 1.00 0.00 O ATOM 207 CB ARG A 14 18.920 1.623 1.922 1.00 0.00 C ATOM 208 CG ARG A 14 19.364 3.001 2.404 1.00 0.00 C ATOM 209 CD ARG A 14 18.758 3.283 3.780 1.00 0.00 C ATOM 210 NE ARG A 14 18.937 4.723 4.116 1.00 0.00 N ATOM 211 CZ ARG A 14 18.034 5.594 3.759 1.00 0.00 C ATOM 212 NH1 ARG A 14 17.277 5.362 2.721 1.00 0.00 N ATOM 213 NH2 ARG A 14 17.887 6.698 4.439 1.00 0.00 N ATOM 0 H ARG A 14 18.528 -0.413 0.516 1.00 0.00 H new ATOM 0 HA ARG A 14 20.439 1.750 0.393 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.003 1.708 1.339 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.697 0.982 2.775 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.452 3.045 2.458 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.049 3.765 1.693 1.00 0.00 H new ATOM 0 HD2 ARG A 14 17.698 3.027 3.782 1.00 0.00 H new ATOM 0 HD3 ARG A 14 19.238 2.660 4.535 1.00 0.00 H new ATOM 0 HE ARG A 14 19.766 5.028 4.626 1.00 0.00 H new ATOM 0 HH11 ARG A 14 17.392 4.499 2.189 1.00 0.00 H new ATOM 0 HH12 ARG A 14 16.571 6.043 2.442 1.00 0.00 H new ATOM 0 HH21 ARG A 14 18.478 6.880 5.250 1.00 0.00 H new ATOM 0 HH22 ARG A 14 17.181 7.379 4.160 1.00 0.00 H new ATOM 227 N LYS A 15 20.804 -0.393 2.903 1.00 0.00 N ATOM 228 CA LYS A 15 21.834 -0.936 3.838 1.00 0.00 C ATOM 229 C LYS A 15 23.120 -1.251 3.069 1.00 0.00 C ATOM 230 O LYS A 15 24.204 -0.899 3.489 1.00 0.00 O ATOM 231 CB LYS A 15 21.312 -2.215 4.497 1.00 0.00 C ATOM 232 CG LYS A 15 20.439 -1.850 5.700 1.00 0.00 C ATOM 233 CD LYS A 15 18.965 -1.899 5.295 1.00 0.00 C ATOM 234 CE LYS A 15 18.088 -1.736 6.538 1.00 0.00 C ATOM 235 NZ LYS A 15 17.318 -2.991 6.770 1.00 0.00 N ATOM 0 H LYS A 15 19.859 -0.751 3.045 1.00 0.00 H new ATOM 0 HA LYS A 15 22.044 -0.191 4.605 1.00 0.00 H new ATOM 0 HB2 LYS A 15 20.735 -2.797 3.779 1.00 0.00 H new ATOM 0 HB3 LYS A 15 22.147 -2.839 4.816 1.00 0.00 H new ATOM 0 HG2 LYS A 15 20.625 -2.543 6.521 1.00 0.00 H new ATOM 0 HG3 LYS A 15 20.695 -0.853 6.060 1.00 0.00 H new ATOM 0 HD2 LYS A 15 18.748 -1.108 4.577 1.00 0.00 H new ATOM 0 HD3 LYS A 15 18.744 -2.846 4.802 1.00 0.00 H new ATOM 0 HE2 LYS A 15 18.707 -1.511 7.406 1.00 0.00 H new ATOM 0 HE3 LYS A 15 17.405 -0.897 6.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 16.967 -3.007 7.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 16.513 -3.031 6.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 17.936 -3.812 6.610 1.00 0.00 H new ATOM 249 N GLN A 16 23.009 -1.912 1.949 1.00 0.00 N ATOM 250 CA GLN A 16 24.230 -2.248 1.159 1.00 0.00 C ATOM 251 C GLN A 16 25.154 -1.030 1.112 1.00 0.00 C ATOM 252 O GLN A 16 26.361 -1.150 1.184 1.00 0.00 O ATOM 253 CB GLN A 16 23.834 -2.641 -0.268 1.00 0.00 C ATOM 254 CG GLN A 16 23.176 -4.023 -0.261 1.00 0.00 C ATOM 255 CD GLN A 16 24.055 -5.006 0.515 1.00 0.00 C ATOM 256 OE1 GLN A 16 25.225 -5.155 0.221 1.00 0.00 O ATOM 257 NE2 GLN A 16 23.538 -5.687 1.501 1.00 0.00 N ATOM 0 H GLN A 16 22.129 -2.234 1.547 1.00 0.00 H new ATOM 0 HA GLN A 16 24.746 -3.084 1.632 1.00 0.00 H new ATOM 0 HB2 GLN A 16 23.146 -1.903 -0.681 1.00 0.00 H new ATOM 0 HB3 GLN A 16 24.715 -2.651 -0.910 1.00 0.00 H new ATOM 0 HG2 GLN A 16 22.188 -3.964 0.196 1.00 0.00 H new ATOM 0 HG3 GLN A 16 23.034 -4.375 -1.283 1.00 0.00 H new ATOM 0 HE21 GLN A 16 22.556 -5.562 1.748 1.00 0.00 H new ATOM 0 HE22 GLN A 16 24.116 -6.344 2.025 1.00 0.00 H new ATOM 266 N MET A 17 24.596 0.143 0.992 1.00 0.00 N ATOM 267 CA MET A 17 25.440 1.371 0.940 1.00 0.00 C ATOM 268 C MET A 17 26.538 1.289 2.002 1.00 0.00 C ATOM 269 O MET A 17 27.696 1.093 1.693 1.00 0.00 O ATOM 270 CB MET A 17 24.567 2.601 1.202 1.00 0.00 C ATOM 271 CG MET A 17 23.634 2.828 0.011 1.00 0.00 C ATOM 272 SD MET A 17 24.605 3.353 -1.423 1.00 0.00 S ATOM 273 CE MET A 17 23.861 2.224 -2.626 1.00 0.00 C ATOM 0 H MET A 17 23.591 0.305 0.928 1.00 0.00 H new ATOM 0 HA MET A 17 25.898 1.452 -0.046 1.00 0.00 H new ATOM 0 HB2 MET A 17 23.984 2.459 2.112 1.00 0.00 H new ATOM 0 HB3 MET A 17 25.194 3.479 1.359 1.00 0.00 H new ATOM 0 HG2 MET A 17 23.091 1.911 -0.220 1.00 0.00 H new ATOM 0 HG3 MET A 17 22.890 3.586 0.257 1.00 0.00 H new ATOM 0 HE1 MET A 17 24.629 1.564 -3.029 1.00 0.00 H new ATOM 0 HE2 MET A 17 23.090 1.628 -2.137 1.00 0.00 H new ATOM 0 HE3 MET A 17 23.415 2.799 -3.437 1.00 0.00 H new ATOM 283 N ALA A 18 26.183 1.445 3.249 1.00 0.00 N ATOM 284 CA ALA A 18 27.206 1.382 4.332 1.00 0.00 C ATOM 285 C ALA A 18 28.186 0.245 4.052 1.00 0.00 C ATOM 286 O ALA A 18 29.378 0.455 3.951 1.00 0.00 O ATOM 287 CB ALA A 18 26.512 1.139 5.673 1.00 0.00 C ATOM 0 H ALA A 18 25.228 1.613 3.565 1.00 0.00 H new ATOM 0 HA ALA A 18 27.751 2.325 4.368 1.00 0.00 H new ATOM 0 HB1 ALA A 18 27.259 1.093 6.466 1.00 0.00 H new ATOM 0 HB2 ALA A 18 25.817 1.954 5.876 1.00 0.00 H new ATOM 0 HB3 ALA A 18 25.965 0.197 5.634 1.00 0.00 H new ATOM 293 N VAL A 19 27.689 -0.954 3.930 1.00 0.00 N ATOM 294 CA VAL A 19 28.586 -2.119 3.654 1.00 0.00 C ATOM 295 C VAL A 19 29.684 -1.699 2.662 1.00 0.00 C ATOM 296 O VAL A 19 30.859 -1.856 2.926 1.00 0.00 O ATOM 297 CB VAL A 19 27.757 -3.276 3.067 1.00 0.00 C ATOM 298 CG1 VAL A 19 28.651 -4.205 2.237 1.00 0.00 C ATOM 299 CG2 VAL A 19 27.130 -4.083 4.209 1.00 0.00 C ATOM 0 H VAL A 19 26.698 -1.181 4.009 1.00 0.00 H new ATOM 0 HA VAL A 19 29.053 -2.450 4.581 1.00 0.00 H new ATOM 0 HB VAL A 19 26.979 -2.860 2.428 1.00 0.00 H new ATOM 0 HG11 VAL A 19 28.051 -5.018 1.829 1.00 0.00 H new ATOM 0 HG12 VAL A 19 29.102 -3.642 1.420 1.00 0.00 H new ATOM 0 HG13 VAL A 19 29.436 -4.617 2.871 1.00 0.00 H new ATOM 0 HG21 VAL A 19 26.543 -4.903 3.795 1.00 0.00 H new ATOM 0 HG22 VAL A 19 27.918 -4.486 4.845 1.00 0.00 H new ATOM 0 HG23 VAL A 19 26.483 -3.435 4.800 1.00 0.00 H new ATOM 309 N LYS A 20 29.312 -1.167 1.527 1.00 0.00 N ATOM 310 CA LYS A 20 30.337 -0.743 0.533 1.00 0.00 C ATOM 311 C LYS A 20 30.954 0.585 0.973 1.00 0.00 C ATOM 312 O LYS A 20 30.915 0.946 2.132 1.00 0.00 O ATOM 313 CB LYS A 20 29.676 -0.571 -0.836 1.00 0.00 C ATOM 314 CG LYS A 20 28.819 -1.800 -1.146 1.00 0.00 C ATOM 315 CD LYS A 20 27.994 -1.541 -2.408 1.00 0.00 C ATOM 316 CE LYS A 20 26.671 -0.875 -2.025 1.00 0.00 C ATOM 317 NZ LYS A 20 25.598 -1.335 -2.950 1.00 0.00 N ATOM 0 H LYS A 20 28.344 -1.009 1.247 1.00 0.00 H new ATOM 0 HA LYS A 20 31.117 -1.501 0.467 1.00 0.00 H new ATOM 0 HB2 LYS A 20 29.059 0.327 -0.844 1.00 0.00 H new ATOM 0 HB3 LYS A 20 30.437 -0.441 -1.606 1.00 0.00 H new ATOM 0 HG2 LYS A 20 29.455 -2.674 -1.287 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.160 -2.018 -0.306 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.550 -0.902 -3.094 1.00 0.00 H new ATOM 0 HD3 LYS A 20 27.804 -2.479 -2.930 1.00 0.00 H new ATOM 0 HE2 LYS A 20 26.411 -1.124 -0.996 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.769 0.209 -2.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 24.698 -0.883 -2.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 25.847 -1.076 -3.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 25.499 -2.368 -2.880 1.00 0.00 H new HETATM 331 N LYN A 21 31.525 1.318 0.056 1.00 0.00 N HETATM 332 CA LYN A 21 32.144 2.622 0.424 1.00 0.00 C HETATM 333 CB LYN A 21 33.353 2.375 1.328 1.00 0.00 C HETATM 334 CG LYN A 21 33.381 3.425 2.441 1.00 0.00 C HETATM 335 CD LYN A 21 32.937 2.785 3.758 1.00 0.00 C HETATM 336 CE LYN A 21 31.963 3.719 4.478 1.00 0.00 C HETATM 337 NZ LYN A 21 32.629 4.299 5.679 1.00 0.00 N HETATM 338 C LYN A 21 32.597 3.348 -0.845 1.00 0.00 C HETATM 339 O LYN A 21 32.242 2.967 -1.942 1.00 0.00 O HETATM 340 NT LYN A 21 33.375 4.390 -0.739 1.00 0.00 N HETATM 0 HZ3 LYN A 21 31.981 4.922 6.160 1.00 0.00 H new HETATM 0 HZ2 LYN A 21 32.909 3.548 6.309 1.00 0.00 H new HETATM 0 HZ1 LYN A 21 33.454 4.825 5.390 1.00 0.00 H new HETATM 0 HG3 LYN A 21 34.386 3.834 2.544 1.00 0.00 H new HETATM 0 HG2 LYN A 21 32.723 4.256 2.188 1.00 0.00 H new HETATM 0 HE3 LYN A 21 31.642 4.515 3.806 1.00 0.00 H new HETATM 0 HE2 LYN A 21 31.068 3.171 4.774 1.00 0.00 H new HETATM 0 HD3 LYN A 21 32.460 1.824 3.565 1.00 0.00 H new HETATM 0 HD2 LYN A 21 33.804 2.589 4.390 1.00 0.00 H new HETATM 0 HB3 LYN A 21 33.301 1.375 1.758 1.00 0.00 H new HETATM 0 HB2 LYN A 21 34.273 2.423 0.745 1.00 0.00 H new HETATM 0 HA LYN A 21 31.413 3.235 0.952 1.00 0.00 H new HETATM 0 H LYN A 21 34.330 4.616 -0.459 1.00 0.00 H new TER 356 LYN A 21