USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 316 hydrogens (0 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 Set 1.1: A 40 MET CE :methyl 172:sc= 0 (180deg=-0.0638) USER MOD Set 1.2: A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc=-0.00272 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 168:sc= 1 (180deg=0.904) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.99) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc=-0.00657 K(o=-0.0066,f=-1) USER MOD Single : A 35 SER OG : rot 106:sc= 0.327 USER MOD Single : A 38 GLN : amide:sc= -0.051 X(o=-0.051,f=-0.21) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -131:sc= -0.0189 (180deg=-1.04) USER MOD Single : A 45 ASN : amide:sc= -0.024 K(o=-0.024,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 39 N THR A 13 1.103 5.297 0.706 1.00 49.53 N ATOM 40 CA THR A 13 1.440 6.153 -0.426 1.00 50.07 C ATOM 41 C THR A 13 2.271 5.400 -1.456 1.00 50.51 C ATOM 42 O THR A 13 2.894 4.385 -1.145 1.00 49.49 O ATOM 43 CB THR A 13 2.213 7.407 0.024 1.00 50.14 C ATOM 44 OG1 THR A 13 3.456 7.016 0.621 1.00 49.34 O ATOM 45 CG2 THR A 13 1.398 8.202 1.033 1.00 49.73 C ATOM 0 HA THR A 13 0.497 6.461 -0.878 1.00 50.07 H new ATOM 0 HB THR A 13 2.402 8.032 -0.849 1.00 50.14 H new ATOM 0 HG1 THR A 13 3.948 7.815 0.906 1.00 49.34 H new ATOM 0 HG21 THR A 13 1.960 9.084 1.340 1.00 49.73 H new ATOM 0 HG22 THR A 13 0.457 8.511 0.578 1.00 49.73 H new ATOM 0 HG23 THR A 13 1.193 7.581 1.905 1.00 49.73 H new ATOM 53 N LYS A 14 2.277 5.904 -2.686 1.00 49.53 N ATOM 54 CA LYS A 14 3.055 5.297 -3.759 1.00 50.07 C ATOM 55 C LYS A 14 4.545 5.327 -3.444 1.00 50.51 C ATOM 56 O LYS A 14 5.326 4.566 -4.015 1.00 49.49 O ATOM 57 CB LYS A 14 2.783 6.007 -5.086 1.00 49.82 C ATOM 58 CG LYS A 14 3.334 7.425 -5.165 1.00 49.82 C ATOM 59 CD LYS A 14 2.939 8.101 -6.470 1.00 49.82 C ATOM 60 CE LYS A 14 3.586 9.472 -6.603 1.00 50.21 C ATOM 61 NZ LYS A 14 3.182 10.158 -7.860 1.00 49.70 N ATOM 0 H LYS A 14 1.751 6.732 -2.964 1.00 49.53 H new ATOM 0 HA LYS A 14 2.746 4.255 -3.846 1.00 50.07 H new ATOM 0 HB2 LYS A 14 3.214 5.417 -5.895 1.00 49.82 H new ATOM 0 HB3 LYS A 14 1.706 6.039 -5.253 1.00 49.82 H new ATOM 0 HG2 LYS A 14 2.962 8.009 -4.323 1.00 49.82 H new ATOM 0 HG3 LYS A 14 4.420 7.400 -5.080 1.00 49.82 H new ATOM 0 HD2 LYS A 14 3.236 7.474 -7.311 1.00 49.82 H new ATOM 0 HD3 LYS A 14 1.855 8.203 -6.515 1.00 49.82 H new ATOM 0 HE2 LYS A 14 3.309 10.089 -5.748 1.00 50.21 H new ATOM 0 HE3 LYS A 14 4.671 9.365 -6.580 1.00 50.21 H new ATOM 0 HZ1 LYS A 14 3.644 11.088 -7.912 1.00 49.70 H new ATOM 0 HZ2 LYS A 14 3.469 9.583 -8.677 1.00 49.70 H new ATOM 0 HZ3 LYS A 14 2.150 10.284 -7.871 1.00 49.70 H new ATOM 75 N GLU A 15 4.934 6.213 -2.533 1.00 49.53 N ATOM 76 CA GLU A 15 6.321 6.299 -2.091 1.00 50.07 C ATOM 77 C GLU A 15 6.747 5.030 -1.363 1.00 50.51 C ATOM 78 O GLU A 15 7.895 4.600 -1.468 1.00 49.49 O ATOM 79 CB GLU A 15 6.519 7.517 -1.184 1.00 49.82 C ATOM 80 CG GLU A 15 6.499 8.853 -1.913 1.00 49.72 C ATOM 81 CD GLU A 15 7.610 8.943 -2.920 1.00 50.62 C ATOM 82 OE1 GLU A 15 8.737 8.699 -2.558 1.00 49.24 O ATOM 83 OE2 GLU A 15 7.323 9.145 -4.076 1.00 49.24 O ATOM 0 H GLU A 15 4.307 6.882 -2.086 1.00 49.53 H new ATOM 0 HA GLU A 15 6.947 6.410 -2.976 1.00 50.07 H new ATOM 0 HB2 GLU A 15 5.738 7.520 -0.424 1.00 49.82 H new ATOM 0 HB3 GLU A 15 7.471 7.416 -0.662 1.00 49.82 H new ATOM 0 HG2 GLU A 15 5.540 8.982 -2.414 1.00 49.72 H new ATOM 0 HG3 GLU A 15 6.593 9.665 -1.192 1.00 49.72 H new ATOM 90 N GLU A 16 5.815 4.435 -0.627 1.00 49.53 N ATOM 91 CA GLU A 16 6.083 3.194 0.090 1.00 50.07 C ATOM 92 C GLU A 16 6.252 2.026 -0.873 1.00 50.51 C ATOM 93 O GLU A 16 7.094 1.154 -0.663 1.00 49.49 O ATOM 94 CB GLU A 16 4.957 2.896 1.084 1.00 49.82 C ATOM 95 CG GLU A 16 4.897 3.848 2.270 1.00 49.72 C ATOM 96 CD GLU A 16 3.746 3.516 3.178 1.00 50.62 C ATOM 97 OE1 GLU A 16 3.020 2.600 2.877 1.00 49.24 O ATOM 98 OE2 GLU A 16 3.658 4.105 4.230 1.00 49.24 O ATOM 0 H GLU A 16 4.867 4.792 -0.511 1.00 49.53 H new ATOM 0 HA GLU A 16 7.016 3.321 0.638 1.00 50.07 H new ATOM 0 HB2 GLU A 16 4.004 2.932 0.556 1.00 49.82 H new ATOM 0 HB3 GLU A 16 5.077 1.879 1.456 1.00 49.82 H new ATOM 0 HG2 GLU A 16 5.831 3.795 2.829 1.00 49.72 H new ATOM 0 HG3 GLU A 16 4.797 4.873 1.912 1.00 49.72 H new ATOM 105 N ALA A 17 5.449 2.017 -1.931 1.00 49.53 N ATOM 106 CA ALA A 17 5.581 1.019 -2.986 1.00 50.07 C ATOM 107 C ALA A 17 6.909 1.165 -3.719 1.00 50.51 C ATOM 108 O ALA A 17 7.538 0.173 -4.086 1.00 49.49 O ATOM 109 CB ALA A 17 4.419 1.123 -3.963 1.00 49.73 C ATOM 0 H ALA A 17 4.698 2.691 -2.081 1.00 49.53 H new ATOM 0 HA ALA A 17 5.561 0.033 -2.522 1.00 50.07 H new ATOM 0 HB1 ALA A 17 4.532 0.372 -4.744 1.00 49.73 H new ATOM 0 HB2 ALA A 17 3.482 0.956 -3.432 1.00 49.73 H new ATOM 0 HB3 ALA A 17 4.410 2.116 -4.413 1.00 49.73 H new ATOM 115 N LYS A 18 7.330 2.408 -3.927 1.00 49.53 N ATOM 116 CA LYS A 18 8.599 2.687 -4.589 1.00 50.07 C ATOM 117 C LYS A 18 9.775 2.192 -3.756 1.00 50.51 C ATOM 118 O LYS A 18 10.712 1.592 -4.282 1.00 49.49 O ATOM 119 CB LYS A 18 8.742 4.184 -4.865 1.00 49.82 C ATOM 120 CG LYS A 18 7.895 4.695 -6.022 1.00 49.82 C ATOM 121 CD LYS A 18 7.789 6.212 -6.003 1.00 49.82 C ATOM 122 CE LYS A 18 9.157 6.865 -6.138 1.00 50.21 C ATOM 123 NZ LYS A 18 9.059 8.347 -6.230 1.00 49.70 N ATOM 0 H LYS A 18 6.810 3.239 -3.646 1.00 49.53 H new ATOM 0 HA LYS A 18 8.605 2.151 -5.538 1.00 50.07 H new ATOM 0 HB2 LYS A 18 8.473 4.734 -3.963 1.00 49.82 H new ATOM 0 HB3 LYS A 18 9.789 4.404 -5.073 1.00 49.82 H new ATOM 0 HG2 LYS A 18 8.332 4.371 -6.966 1.00 49.82 H new ATOM 0 HG3 LYS A 18 6.898 4.258 -5.966 1.00 49.82 H new ATOM 0 HD2 LYS A 18 7.144 6.544 -6.817 1.00 49.82 H new ATOM 0 HD3 LYS A 18 7.320 6.534 -5.073 1.00 49.82 H new ATOM 0 HE2 LYS A 18 9.774 6.595 -5.281 1.00 50.21 H new ATOM 0 HE3 LYS A 18 9.657 6.479 -7.026 1.00 50.21 H new ATOM 0 HZ1 LYS A 18 10.004 8.765 -6.116 1.00 49.70 H new ATOM 0 HZ2 LYS A 18 8.672 8.612 -7.158 1.00 49.70 H new ATOM 0 HZ3 LYS A 18 8.432 8.701 -5.480 1.00 49.70 H new ATOM 137 N GLN A 19 9.719 2.448 -2.453 1.00 49.53 N ATOM 138 CA GLN A 19 10.749 1.975 -1.535 1.00 50.07 C ATOM 139 C GLN A 19 10.816 0.454 -1.519 1.00 50.51 C ATOM 140 O GLN A 19 11.900 -0.129 -1.479 1.00 49.49 O ATOM 141 CB GLN A 19 10.485 2.496 -0.120 1.00 49.82 C ATOM 142 CG GLN A 19 10.790 3.972 0.068 1.00 49.82 C ATOM 143 CD GLN A 19 10.385 4.478 1.440 1.00 50.55 C ATOM 144 OE1 GLN A 19 9.812 3.739 2.245 1.00 49.45 O ATOM 145 NE2 GLN A 19 10.677 5.745 1.712 1.00 49.38 N ATOM 0 H GLN A 19 8.971 2.981 -2.009 1.00 49.53 H new ATOM 0 HA GLN A 19 11.707 2.359 -1.886 1.00 50.07 H new ATOM 0 HB2 GLN A 19 9.439 2.318 0.131 1.00 49.82 H new ATOM 0 HB3 GLN A 19 11.085 1.920 0.585 1.00 49.82 H new ATOM 0 HG2 GLN A 19 11.857 4.141 -0.078 1.00 49.82 H new ATOM 0 HG3 GLN A 19 10.269 4.548 -0.697 1.00 49.82 H new ATOM 0 HE21 GLN A 19 11.152 6.320 1.016 1.00 49.38 H new ATOM 0 HE22 GLN A 19 10.426 6.143 2.617 1.00 49.38 H new ATOM 154 N ALA A 20 9.651 -0.185 -1.550 1.00 49.53 N ATOM 155 CA ALA A 20 9.577 -1.638 -1.636 1.00 50.07 C ATOM 156 C ALA A 20 10.245 -2.149 -2.907 1.00 50.51 C ATOM 157 O ALA A 20 10.986 -3.132 -2.878 1.00 49.49 O ATOM 158 CB ALA A 20 8.128 -2.100 -1.573 1.00 49.73 C ATOM 0 H ALA A 20 8.745 0.282 -1.517 1.00 49.53 H new ATOM 0 HA ALA A 20 10.115 -2.054 -0.784 1.00 50.07 H new ATOM 0 HB1 ALA A 20 8.090 -3.187 -1.638 1.00 49.73 H new ATOM 0 HB2 ALA A 20 7.684 -1.777 -0.631 1.00 49.73 H new ATOM 0 HB3 ALA A 20 7.571 -1.667 -2.404 1.00 49.73 H new ATOM 164 N PHE A 21 9.979 -1.477 -4.021 1.00 49.53 N ATOM 165 CA PHE A 21 10.615 -1.812 -5.289 1.00 50.07 C ATOM 166 C PHE A 21 12.132 -1.736 -5.182 1.00 50.51 C ATOM 167 O PHE A 21 12.842 -2.625 -5.652 1.00 49.49 O ATOM 168 CB PHE A 21 10.119 -0.881 -6.399 1.00 49.82 C ATOM 169 CG PHE A 21 10.562 -1.288 -7.774 1.00 50.00 C ATOM 170 CD1 PHE A 21 10.986 -2.585 -8.026 1.00 49.88 C ATOM 171 CD2 PHE A 21 10.558 -0.377 -8.819 1.00 49.88 C ATOM 172 CE1 PHE A 21 11.394 -2.961 -9.292 1.00 49.88 C ATOM 173 CE2 PHE A 21 10.964 -0.750 -10.085 1.00 49.88 C ATOM 174 CZ PHE A 21 11.383 -2.045 -10.322 1.00 49.88 C ATOM 0 H PHE A 21 9.326 -0.695 -4.072 1.00 49.53 H new ATOM 0 HA PHE A 21 10.342 -2.838 -5.538 1.00 50.07 H new ATOM 0 HB2 PHE A 21 9.030 -0.848 -6.373 1.00 49.82 H new ATOM 0 HB3 PHE A 21 10.473 0.130 -6.198 1.00 49.82 H new ATOM 0 HD1 PHE A 21 10.997 -3.309 -7.224 1.00 49.88 H new ATOM 0 HD2 PHE A 21 10.233 0.637 -8.641 1.00 49.88 H new ATOM 0 HE1 PHE A 21 11.722 -3.974 -9.474 1.00 49.88 H new ATOM 0 HE2 PHE A 21 10.954 -0.030 -10.890 1.00 49.88 H new ATOM 0 HZ PHE A 21 11.701 -2.339 -11.311 1.00 49.88 H new ATOM 184 N LYS A 22 12.624 -0.671 -4.559 1.00 49.53 N ATOM 185 CA LYS A 22 14.058 -0.485 -4.374 1.00 50.07 C ATOM 186 C LYS A 22 14.671 -1.649 -3.608 1.00 50.51 C ATOM 187 O LYS A 22 15.740 -2.145 -3.963 1.00 49.49 O ATOM 188 CB LYS A 22 14.338 0.831 -3.645 1.00 49.82 C ATOM 189 CG LYS A 22 14.056 2.080 -4.469 1.00 49.82 C ATOM 190 CD LYS A 22 14.344 3.345 -3.674 1.00 49.82 C ATOM 191 CE LYS A 22 14.032 4.593 -4.486 1.00 50.21 C ATOM 192 NZ LYS A 22 14.304 5.839 -3.718 1.00 49.70 N ATOM 0 H LYS A 22 12.049 0.078 -4.173 1.00 49.53 H new ATOM 0 HA LYS A 22 14.519 -0.448 -5.361 1.00 50.07 H new ATOM 0 HB2 LYS A 22 13.734 0.865 -2.738 1.00 49.82 H new ATOM 0 HB3 LYS A 22 15.382 0.844 -3.333 1.00 49.82 H new ATOM 0 HG2 LYS A 22 14.667 2.068 -5.371 1.00 49.82 H new ATOM 0 HG3 LYS A 22 13.014 2.079 -4.790 1.00 49.82 H new ATOM 0 HD2 LYS A 22 13.750 3.346 -2.760 1.00 49.82 H new ATOM 0 HD3 LYS A 22 15.392 3.357 -3.373 1.00 49.82 H new ATOM 0 HE2 LYS A 22 14.629 4.591 -5.398 1.00 50.21 H new ATOM 0 HE3 LYS A 22 12.985 4.576 -4.790 1.00 50.21 H new ATOM 0 HZ1 LYS A 22 14.078 6.666 -4.307 1.00 49.70 H new ATOM 0 HZ2 LYS A 22 13.716 5.854 -2.861 1.00 49.70 H new ATOM 0 HZ3 LYS A 22 15.308 5.869 -3.449 1.00 49.70 H new ATOM 206 N GLU A 23 13.987 -2.082 -2.554 1.00 49.53 N ATOM 207 CA GLU A 23 14.444 -3.213 -1.756 1.00 50.07 C ATOM 208 C GLU A 23 14.548 -4.477 -2.600 1.00 50.51 C ATOM 209 O GLU A 23 15.520 -5.226 -2.497 1.00 49.49 O ATOM 210 CB GLU A 23 13.504 -3.449 -0.572 1.00 49.82 C ATOM 211 CG GLU A 23 13.584 -2.386 0.515 1.00 49.72 C ATOM 212 CD GLU A 23 12.571 -2.635 1.598 1.00 50.62 C ATOM 213 OE1 GLU A 23 11.814 -3.567 1.474 1.00 49.24 O ATOM 214 OE2 GLU A 23 12.628 -1.965 2.602 1.00 49.24 O ATOM 0 H GLU A 23 13.113 -1.666 -2.233 1.00 49.53 H new ATOM 0 HA GLU A 23 15.437 -2.973 -1.377 1.00 50.07 H new ATOM 0 HB2 GLU A 23 12.480 -3.498 -0.941 1.00 49.82 H new ATOM 0 HB3 GLU A 23 13.731 -4.420 -0.131 1.00 49.82 H new ATOM 0 HG2 GLU A 23 14.585 -2.378 0.946 1.00 49.72 H new ATOM 0 HG3 GLU A 23 13.417 -1.402 0.077 1.00 49.72 H new ATOM 221 N LEU A 24 13.542 -4.708 -3.437 1.00 49.53 N ATOM 222 CA LEU A 24 13.523 -5.877 -4.308 1.00 50.07 C ATOM 223 C LEU A 24 14.619 -5.796 -5.363 1.00 50.51 C ATOM 224 O LEU A 24 15.220 -6.806 -5.728 1.00 49.49 O ATOM 225 CB LEU A 24 12.150 -6.018 -4.977 1.00 49.82 C ATOM 226 CG LEU A 24 10.994 -6.356 -4.027 1.00 49.91 C ATOM 227 CD1 LEU A 24 9.673 -6.334 -4.783 1.00 49.73 C ATOM 228 CD2 LEU A 24 11.234 -7.720 -3.397 1.00 49.73 C ATOM 0 H LEU A 24 12.728 -4.100 -3.530 1.00 49.53 H new ATOM 0 HA LEU A 24 13.711 -6.758 -3.695 1.00 50.07 H new ATOM 0 HB2 LEU A 24 11.916 -5.086 -5.491 1.00 49.82 H new ATOM 0 HB3 LEU A 24 12.213 -6.795 -5.739 1.00 49.82 H new ATOM 0 HG LEU A 24 10.945 -5.609 -3.235 1.00 49.91 H new ATOM 0 HD11 LEU A 24 8.859 -6.575 -4.100 1.00 49.73 H new ATOM 0 HD12 LEU A 24 9.511 -5.342 -5.204 1.00 49.73 H new ATOM 0 HD13 LEU A 24 9.702 -7.069 -5.587 1.00 49.73 H new ATOM 0 HD21 LEU A 24 10.412 -7.959 -2.722 1.00 49.73 H new ATOM 0 HD22 LEU A 24 11.293 -8.477 -4.179 1.00 49.73 H new ATOM 0 HD23 LEU A 24 12.169 -7.703 -2.838 1.00 49.73 H new ATOM 240 N LEU A 25 14.877 -4.586 -5.850 1.00 49.53 N ATOM 241 CA LEU A 25 15.940 -4.361 -6.821 1.00 50.07 C ATOM 242 C LEU A 25 17.301 -4.730 -6.243 1.00 50.51 C ATOM 243 O LEU A 25 18.138 -5.318 -6.929 1.00 49.49 O ATOM 244 CB LEU A 25 15.936 -2.898 -7.282 1.00 49.82 C ATOM 245 CG LEU A 25 14.763 -2.503 -8.189 1.00 49.91 C ATOM 246 CD1 LEU A 25 14.728 -0.991 -8.369 1.00 49.73 C ATOM 247 CD2 LEU A 25 14.900 -3.203 -9.532 1.00 49.73 C ATOM 0 H LEU A 25 14.363 -3.745 -5.587 1.00 49.53 H new ATOM 0 HA LEU A 25 15.754 -5.004 -7.681 1.00 50.07 H new ATOM 0 HB2 LEU A 25 15.926 -2.256 -6.401 1.00 49.82 H new ATOM 0 HB3 LEU A 25 16.868 -2.698 -7.811 1.00 49.82 H new ATOM 0 HG LEU A 25 13.826 -2.813 -7.727 1.00 49.91 H new ATOM 0 HD11 LEU A 25 13.892 -0.721 -9.014 1.00 49.73 H new ATOM 0 HD12 LEU A 25 14.606 -0.512 -7.398 1.00 49.73 H new ATOM 0 HD13 LEU A 25 15.660 -0.657 -8.824 1.00 49.73 H new ATOM 0 HD21 LEU A 25 14.066 -2.922 -10.176 1.00 49.73 H new ATOM 0 HD22 LEU A 25 15.838 -2.907 -10.003 1.00 49.73 H new ATOM 0 HD23 LEU A 25 14.894 -4.283 -9.382 1.00 49.73 H new ATOM 259 N LYS A 26 17.515 -4.382 -4.980 1.00 49.53 N ATOM 260 CA LYS A 26 18.770 -4.687 -4.304 1.00 50.07 C ATOM 261 C LYS A 26 18.900 -6.179 -4.029 1.00 50.51 C ATOM 262 O LYS A 26 19.958 -6.771 -4.242 1.00 49.49 O ATOM 263 CB LYS A 26 18.881 -3.900 -2.997 1.00 49.82 C ATOM 264 CG LYS A 26 19.047 -2.398 -3.179 1.00 49.82 C ATOM 265 CD LYS A 26 19.115 -1.682 -1.838 1.00 49.82 C ATOM 266 CE LYS A 26 19.212 -0.174 -2.020 1.00 50.21 C ATOM 267 NZ LYS A 26 19.270 0.541 -0.715 1.00 49.70 N ATOM 0 H LYS A 26 16.835 -3.888 -4.403 1.00 49.53 H new ATOM 0 HA LYS A 26 19.584 -4.390 -4.966 1.00 50.07 H new ATOM 0 HB2 LYS A 26 17.989 -4.085 -2.399 1.00 49.82 H new ATOM 0 HB3 LYS A 26 19.730 -4.281 -2.429 1.00 49.82 H new ATOM 0 HG2 LYS A 26 19.955 -2.197 -3.747 1.00 49.82 H new ATOM 0 HG3 LYS A 26 18.213 -2.006 -3.761 1.00 49.82 H new ATOM 0 HD2 LYS A 26 18.230 -1.923 -1.249 1.00 49.82 H new ATOM 0 HD3 LYS A 26 19.978 -2.039 -1.276 1.00 49.82 H new ATOM 0 HE2 LYS A 26 20.101 0.065 -2.604 1.00 50.21 H new ATOM 0 HE3 LYS A 26 18.352 0.179 -2.589 1.00 50.21 H new ATOM 0 HZ1 LYS A 26 19.336 1.565 -0.883 1.00 49.70 H new ATOM 0 HZ2 LYS A 26 18.410 0.334 -0.167 1.00 49.70 H new ATOM 0 HZ3 LYS A 26 20.105 0.224 -0.182 1.00 49.70 H new ATOM 281 N GLU A 27 17.816 -6.784 -3.554 1.00 49.53 N ATOM 282 CA GLU A 27 17.821 -8.199 -3.200 1.00 50.07 C ATOM 283 C GLU A 27 18.074 -9.072 -4.421 1.00 50.51 C ATOM 284 O GLU A 27 18.720 -10.116 -4.327 1.00 49.49 O ATOM 285 CB GLU A 27 16.496 -8.589 -2.539 1.00 49.82 C ATOM 286 CG GLU A 27 16.327 -8.073 -1.117 1.00 49.72 C ATOM 287 CD GLU A 27 14.949 -8.363 -0.591 1.00 50.62 C ATOM 288 OE1 GLU A 27 14.144 -8.870 -1.336 1.00 49.24 O ATOM 289 OE2 GLU A 27 14.732 -8.181 0.584 1.00 49.24 O ATOM 0 H GLU A 27 16.922 -6.316 -3.405 1.00 49.53 H new ATOM 0 HA GLU A 27 18.633 -8.363 -2.491 1.00 50.07 H new ATOM 0 HB2 GLU A 27 15.675 -8.213 -3.149 1.00 49.82 H new ATOM 0 HB3 GLU A 27 16.414 -9.676 -2.530 1.00 49.82 H new ATOM 0 HG2 GLU A 27 17.071 -8.536 -0.469 1.00 49.72 H new ATOM 0 HG3 GLU A 27 16.509 -6.999 -1.094 1.00 49.72 H new ATOM 296 N LYS A 28 17.560 -8.639 -5.568 1.00 49.53 N ATOM 297 CA LYS A 28 17.726 -9.385 -6.810 1.00 50.07 C ATOM 298 C LYS A 28 18.916 -8.869 -7.607 1.00 50.51 C ATOM 299 O LYS A 28 19.145 -9.289 -8.742 1.00 49.49 O ATOM 300 CB LYS A 28 16.453 -9.306 -7.656 1.00 49.82 C ATOM 301 CG LYS A 28 15.215 -9.885 -6.984 1.00 49.82 C ATOM 302 CD LYS A 28 15.414 -11.350 -6.625 1.00 49.82 C ATOM 303 CE LYS A 28 14.173 -11.934 -5.966 1.00 50.21 C ATOM 304 NZ LYS A 28 14.404 -13.316 -5.469 1.00 49.70 N ATOM 0 H LYS A 28 17.025 -7.776 -5.663 1.00 49.53 H new ATOM 0 HA LYS A 28 17.915 -10.427 -6.551 1.00 50.07 H new ATOM 0 HB2 LYS A 28 16.261 -8.262 -7.906 1.00 49.82 H new ATOM 0 HB3 LYS A 28 16.622 -9.833 -8.595 1.00 49.82 H new ATOM 0 HG2 LYS A 28 14.988 -9.315 -6.083 1.00 49.82 H new ATOM 0 HG3 LYS A 28 14.357 -9.785 -7.649 1.00 49.82 H new ATOM 0 HD2 LYS A 28 15.651 -11.918 -7.525 1.00 49.82 H new ATOM 0 HD3 LYS A 28 16.266 -11.449 -5.952 1.00 49.82 H new ATOM 0 HE2 LYS A 28 13.869 -11.296 -5.136 1.00 50.21 H new ATOM 0 HE3 LYS A 28 13.351 -11.939 -6.682 1.00 50.21 H new ATOM 0 HZ1 LYS A 28 13.534 -13.676 -5.027 1.00 49.70 H new ATOM 0 HZ2 LYS A 28 14.669 -13.931 -6.265 1.00 49.70 H new ATOM 0 HZ3 LYS A 28 15.171 -13.309 -4.767 1.00 49.70 H new ATOM 318 N ARG A 29 19.673 -7.956 -7.008 1.00 49.53 N ATOM 319 CA ARG A 29 20.823 -7.358 -7.673 1.00 50.07 C ATOM 320 C ARG A 29 20.525 -7.072 -9.139 1.00 50.51 C ATOM 321 O ARG A 29 21.240 -7.532 -10.030 1.00 49.49 O ATOM 322 CB ARG A 29 22.081 -8.200 -7.515 1.00 49.82 C ATOM 323 CG ARG A 29 22.583 -8.337 -6.087 1.00 49.82 C ATOM 324 CD ARG A 29 23.862 -9.079 -5.956 1.00 50.20 C ATOM 325 NE ARG A 29 24.308 -9.278 -4.585 1.00 49.30 N ATOM 326 CZ ARG A 29 25.414 -9.959 -4.231 1.00 50.64 C ATOM 327 NH1 ARG A 29 26.170 -10.542 -5.136 1.00 49.20 N ATOM 328 NH2 ARG A 29 25.708 -10.048 -2.946 1.00 49.20 N ATOM 0 H ARG A 29 19.510 -7.614 -6.061 1.00 49.53 H new ATOM 0 HA ARG A 29 21.018 -6.406 -7.179 1.00 50.07 H new ATOM 0 HB2 ARG A 29 21.887 -9.196 -7.914 1.00 49.82 H new ATOM 0 HB3 ARG A 29 22.873 -7.762 -8.123 1.00 49.82 H new ATOM 0 HG2 ARG A 29 22.709 -7.341 -5.662 1.00 49.82 H new ATOM 0 HG3 ARG A 29 21.821 -8.843 -5.494 1.00 49.82 H new ATOM 0 HD2 ARG A 29 23.753 -10.053 -6.434 1.00 50.20 H new ATOM 0 HD3 ARG A 29 24.637 -8.541 -6.502 1.00 50.20 H new ATOM 0 HE ARG A 29 23.742 -8.873 -3.839 1.00 49.30 H new ATOM 0 HH11 ARG A 29 25.922 -10.482 -6.123 1.00 49.20 H new ATOM 0 HH12 ARG A 29 27.005 -11.054 -4.850 1.00 49.20 H new ATOM 0 HH21 ARG A 29 25.103 -9.607 -2.253 1.00 49.20 H new ATOM 0 HH22 ARG A 29 26.540 -10.558 -2.647 1.00 49.20 H new ATOM 342 N VAL A 30 19.464 -6.311 -9.384 1.00 49.53 N ATOM 343 CA VAL A 30 19.024 -6.025 -10.745 1.00 50.07 C ATOM 344 C VAL A 30 19.973 -5.056 -11.439 1.00 50.51 C ATOM 345 O VAL A 30 20.204 -3.947 -10.958 1.00 49.49 O ATOM 346 CB VAL A 30 17.601 -5.437 -10.767 1.00 49.91 C ATOM 347 CG1 VAL A 30 17.188 -5.092 -12.189 1.00 49.73 C ATOM 348 CG2 VAL A 30 16.611 -6.414 -10.149 1.00 49.73 C ATOM 0 H VAL A 30 18.892 -5.881 -8.657 1.00 49.53 H new ATOM 0 HA VAL A 30 19.024 -6.975 -11.280 1.00 50.07 H new ATOM 0 HB VAL A 30 17.599 -4.522 -10.175 1.00 49.91 H new ATOM 0 HG11 VAL A 30 16.180 -4.678 -12.185 1.00 49.73 H new ATOM 0 HG12 VAL A 30 17.880 -4.358 -12.601 1.00 49.73 H new ATOM 0 HG13 VAL A 30 17.208 -5.993 -12.802 1.00 49.73 H new ATOM 0 HG21 VAL A 30 15.611 -5.982 -10.173 1.00 49.73 H new ATOM 0 HG22 VAL A 30 16.618 -7.346 -10.715 1.00 49.73 H new ATOM 0 HG23 VAL A 30 16.895 -6.615 -9.116 1.00 49.73 H new ATOM 358 N PRO A 31 20.520 -5.483 -12.572 1.00 49.71 N ATOM 359 CA PRO A 31 21.486 -4.675 -13.308 1.00 50.02 C ATOM 360 C PRO A 31 20.921 -3.297 -13.627 1.00 50.51 C ATOM 361 O PRO A 31 19.735 -3.156 -13.924 1.00 49.49 O ATOM 362 CB PRO A 31 21.769 -5.493 -14.579 1.00 49.82 C ATOM 363 CG PRO A 31 21.501 -6.921 -14.189 1.00 49.82 C ATOM 364 CD PRO A 31 20.123 -6.686 -13.315 1.00 50.00 C ATOM 0 HA PRO A 31 22.395 -4.481 -12.739 1.00 50.02 H new ATOM 0 HB2 PRO A 31 21.125 -5.181 -15.401 1.00 49.82 H new ATOM 0 HB3 PRO A 31 22.798 -5.361 -14.912 1.00 49.82 H new ATOM 0 HG2 PRO A 31 21.349 -7.573 -15.050 1.00 49.82 H new ATOM 0 HG3 PRO A 31 22.307 -7.356 -13.598 1.00 49.82 H new ATOM 0 HD2 PRO A 31 19.249 -6.522 -13.945 1.00 50.00 H new ATOM 0 HD3 PRO A 31 19.891 -7.527 -12.661 1.00 50.00 H new ATOM 372 N SER A 32 21.777 -2.283 -13.565 1.00 49.53 N ATOM 373 CA SER A 32 21.369 -0.915 -13.862 1.00 50.07 C ATOM 374 C SER A 32 21.036 -0.750 -15.340 1.00 50.51 C ATOM 375 O SER A 32 20.417 0.237 -15.740 1.00 49.49 O ATOM 376 CB SER A 32 22.459 0.056 -13.454 1.00 50.05 C ATOM 377 OG SER A 32 23.617 -0.096 -14.229 1.00 49.34 O ATOM 0 H SER A 32 22.760 -2.383 -13.311 1.00 49.53 H new ATOM 0 HA SER A 32 20.468 -0.697 -13.288 1.00 50.07 H new ATOM 0 HB2 SER A 32 22.090 1.077 -13.551 1.00 50.05 H new ATOM 0 HB3 SER A 32 22.704 -0.096 -12.403 1.00 50.05 H new ATOM 0 HG SER A 32 24.294 0.549 -13.936 1.00 49.34 H new ATOM 383 N ASN A 33 21.449 -1.721 -16.146 1.00 49.53 N ATOM 384 CA ASN A 33 21.207 -1.678 -17.584 1.00 50.07 C ATOM 385 C ASN A 33 19.916 -2.401 -17.947 1.00 50.51 C ATOM 386 O ASN A 33 19.554 -2.494 -19.119 1.00 49.49 O ATOM 387 CB ASN A 33 22.371 -2.263 -18.361 1.00 49.82 C ATOM 388 CG ASN A 33 23.614 -1.417 -18.317 1.00 50.55 C ATOM 389 OD1 ASN A 33 23.550 -0.190 -18.181 1.00 49.45 O ATOM 390 ND2 ASN A 33 24.739 -2.056 -18.513 1.00 49.38 N ATOM 0 H ASN A 33 21.954 -2.549 -15.828 1.00 49.53 H new ATOM 0 HA ASN A 33 21.106 -0.629 -17.861 1.00 50.07 H new ATOM 0 HB2 ASN A 33 22.601 -3.252 -17.964 1.00 49.82 H new ATOM 0 HB3 ASN A 33 22.071 -2.399 -19.400 1.00 49.82 H new ATOM 0 HD21 ASN A 33 25.617 -1.540 -18.560 1.00 49.38 H new ATOM 0 HD22 ASN A 33 24.737 -3.070 -18.619 1.00 49.38 H new ATOM 397 N ALA A 34 19.225 -2.911 -16.932 1.00 49.53 N ATOM 398 CA ALA A 34 17.949 -3.588 -17.138 1.00 50.07 C ATOM 399 C ALA A 34 16.836 -2.589 -17.422 1.00 50.51 C ATOM 400 O ALA A 34 16.846 -1.470 -16.908 1.00 49.49 O ATOM 401 CB ALA A 34 17.603 -4.444 -15.929 1.00 49.73 C ATOM 0 H ALA A 34 19.527 -2.868 -15.959 1.00 49.53 H new ATOM 0 HA ALA A 34 18.047 -4.236 -18.009 1.00 50.07 H new ATOM 0 HB1 ALA A 34 16.649 -4.943 -16.097 1.00 49.73 H new ATOM 0 HB2 ALA A 34 18.381 -5.192 -15.778 1.00 49.73 H new ATOM 0 HB3 ALA A 34 17.531 -3.812 -15.044 1.00 49.73 H new ATOM 407 N SER A 35 15.875 -2.998 -18.244 1.00 49.53 N ATOM 408 CA SER A 35 14.743 -2.146 -18.585 1.00 50.07 C ATOM 409 C SER A 35 13.707 -2.134 -17.468 1.00 50.51 C ATOM 410 O SER A 35 13.829 -2.868 -16.488 1.00 49.49 O ATOM 411 CB SER A 35 14.113 -2.608 -19.884 1.00 50.05 C ATOM 412 OG SER A 35 13.445 -3.831 -19.738 1.00 49.34 O ATOM 0 H SER A 35 15.858 -3.917 -18.687 1.00 49.53 H new ATOM 0 HA SER A 35 15.111 -1.128 -18.712 1.00 50.07 H new ATOM 0 HB2 SER A 35 13.411 -1.852 -20.236 1.00 50.05 H new ATOM 0 HB3 SER A 35 14.885 -2.706 -20.647 1.00 50.05 H new ATOM 0 HG SER A 35 12.477 -3.677 -19.740 1.00 49.34 H new ATOM 418 N TRP A 36 12.688 -1.295 -17.621 1.00 49.53 N ATOM 419 CA TRP A 36 11.605 -1.219 -16.649 1.00 50.07 C ATOM 420 C TRP A 36 10.892 -2.558 -16.512 1.00 50.51 C ATOM 421 O TRP A 36 10.561 -2.986 -15.406 1.00 49.49 O ATOM 422 CB TRP A 36 10.605 -0.132 -17.048 1.00 49.82 C ATOM 423 CG TRP A 36 9.492 0.050 -16.060 1.00 49.97 C ATOM 424 CD1 TRP A 36 9.534 0.779 -14.910 1.00 50.03 C ATOM 425 CD2 TRP A 36 8.174 -0.506 -16.136 1.00 49.98 C ATOM 426 NE1 TRP A 36 8.325 0.711 -14.263 1.00 49.39 N ATOM 427 CE2 TRP A 36 7.472 -0.071 -14.998 1.00 50.13 C ATOM 428 CE3 TRP A 36 7.519 -1.330 -17.060 1.00 49.88 C ATOM 429 CZ2 TRP A 36 6.156 -0.431 -14.756 1.00 49.88 C ATOM 430 CZ3 TRP A 36 6.198 -1.689 -16.817 1.00 49.88 C ATOM 431 CH2 TRP A 36 5.536 -1.251 -15.698 1.00 49.88 C ATOM 0 H TRP A 36 12.590 -0.657 -18.411 1.00 49.53 H new ATOM 0 HA TRP A 36 12.041 -0.965 -15.683 1.00 50.07 H new ATOM 0 HB2 TRP A 36 11.135 0.813 -17.164 1.00 49.82 H new ATOM 0 HB3 TRP A 36 10.180 -0.380 -18.020 1.00 49.82 H new ATOM 0 HD1 TRP A 36 10.393 1.330 -14.558 1.00 50.03 H new ATOM 0 HE1 TRP A 36 8.098 1.168 -13.380 1.00 49.39 H new ATOM 0 HE3 TRP A 36 8.030 -1.680 -17.945 1.00 49.88 H new ATOM 0 HZ2 TRP A 36 5.633 -0.091 -13.875 1.00 49.88 H new ATOM 0 HZ3 TRP A 36 5.683 -2.325 -17.522 1.00 49.88 H new ATOM 0 HH2 TRP A 36 4.509 -1.549 -15.543 1.00 49.88 H new ATOM 442 N GLU A 37 10.659 -3.216 -17.643 1.00 49.53 N ATOM 443 CA GLU A 37 9.994 -4.514 -17.650 1.00 50.07 C ATOM 444 C GLU A 37 10.924 -5.612 -17.154 1.00 50.51 C ATOM 445 O GLU A 37 10.498 -6.532 -16.456 1.00 49.49 O ATOM 446 CB GLU A 37 9.487 -4.848 -19.056 1.00 49.82 C ATOM 447 CG GLU A 37 8.341 -3.969 -19.536 1.00 49.72 C ATOM 448 CD GLU A 37 7.959 -4.297 -20.953 1.00 50.62 C ATOM 449 OE1 GLU A 37 8.612 -5.119 -21.549 1.00 49.24 O ATOM 450 OE2 GLU A 37 6.949 -3.810 -21.402 1.00 49.24 O ATOM 0 H GLU A 37 10.921 -2.872 -18.567 1.00 49.53 H new ATOM 0 HA GLU A 37 9.143 -4.457 -16.971 1.00 50.07 H new ATOM 0 HB2 GLU A 37 10.316 -4.759 -19.758 1.00 49.82 H new ATOM 0 HB3 GLU A 37 9.163 -5.889 -19.075 1.00 49.82 H new ATOM 0 HG2 GLU A 37 7.478 -4.104 -18.884 1.00 49.72 H new ATOM 0 HG3 GLU A 37 8.631 -2.920 -19.468 1.00 49.72 H new ATOM 457 N GLN A 38 12.198 -5.512 -17.520 1.00 49.53 N ATOM 458 CA GLN A 38 13.197 -6.486 -17.096 1.00 50.07 C ATOM 459 C GLN A 38 13.363 -6.481 -15.581 1.00 50.51 C ATOM 460 O GLN A 38 13.443 -7.536 -14.952 1.00 49.49 O ATOM 461 CB GLN A 38 14.544 -6.199 -17.765 1.00 49.82 C ATOM 462 CG GLN A 38 15.621 -7.226 -17.460 1.00 49.82 C ATOM 463 CD GLN A 38 15.280 -8.601 -18.006 1.00 50.55 C ATOM 464 OE1 GLN A 38 14.856 -8.740 -19.157 1.00 49.45 O ATOM 465 NE2 GLN A 38 15.460 -9.625 -17.180 1.00 49.38 N ATOM 0 H GLN A 38 12.563 -4.765 -18.110 1.00 49.53 H new ATOM 0 HA GLN A 38 12.848 -7.472 -17.402 1.00 50.07 H new ATOM 0 HB2 GLN A 38 14.398 -6.151 -18.844 1.00 49.82 H new ATOM 0 HB3 GLN A 38 14.893 -5.217 -17.447 1.00 49.82 H new ATOM 0 HG2 GLN A 38 16.568 -6.893 -17.886 1.00 49.82 H new ATOM 0 HG3 GLN A 38 15.762 -7.291 -16.381 1.00 49.82 H new ATOM 0 HE21 GLN A 38 15.813 -9.463 -16.237 1.00 49.38 H new ATOM 0 HE22 GLN A 38 15.246 -10.573 -17.489 1.00 49.38 H new ATOM 474 N ALA A 39 13.415 -5.287 -15.002 1.00 49.53 N ATOM 475 CA ALA A 39 13.552 -5.142 -13.557 1.00 50.07 C ATOM 476 C ALA A 39 12.417 -5.842 -12.822 1.00 50.51 C ATOM 477 O ALA A 39 12.619 -6.424 -11.758 1.00 49.49 O ATOM 478 CB ALA A 39 13.609 -3.670 -13.175 1.00 49.73 C ATOM 0 H ALA A 39 13.364 -4.405 -15.511 1.00 49.53 H new ATOM 0 HA ALA A 39 14.486 -5.617 -13.258 1.00 50.07 H new ATOM 0 HB1 ALA A 39 13.711 -3.578 -12.094 1.00 49.73 H new ATOM 0 HB2 ALA A 39 14.464 -3.201 -13.661 1.00 49.73 H new ATOM 0 HB3 ALA A 39 12.692 -3.175 -13.496 1.00 49.73 H new ATOM 484 N MET A 40 11.220 -5.780 -13.399 1.00 49.53 N ATOM 485 CA MET A 40 10.063 -6.468 -12.837 1.00 50.07 C ATOM 486 C MET A 40 10.211 -7.979 -12.954 1.00 50.51 C ATOM 487 O MET A 40 9.928 -8.714 -12.007 1.00 49.49 O ATOM 488 CB MET A 40 8.786 -6.006 -13.535 1.00 49.82 C ATOM 489 CG MET A 40 8.380 -4.573 -13.222 1.00 49.86 C ATOM 490 SD MET A 40 7.087 -3.961 -14.321 1.00 49.91 S ATOM 491 CE MET A 40 5.695 -4.953 -13.793 1.00 49.78 C ATOM 0 H MET A 40 11.027 -5.260 -14.255 1.00 49.53 H new ATOM 0 HA MET A 40 10.001 -6.217 -11.778 1.00 50.07 H new ATOM 0 HB2 MET A 40 8.919 -6.106 -14.612 1.00 49.82 H new ATOM 0 HB3 MET A 40 7.971 -6.672 -13.252 1.00 49.82 H new ATOM 0 HG2 MET A 40 8.032 -4.515 -12.191 1.00 49.86 H new ATOM 0 HG3 MET A 40 9.254 -3.927 -13.300 1.00 49.86 H new ATOM 0 HE1 MET A 40 4.788 -4.594 -14.279 1.00 49.78 H new ATOM 0 HE2 MET A 40 5.866 -5.994 -14.067 1.00 49.78 H new ATOM 0 HE3 MET A 40 5.583 -4.876 -12.712 1.00 49.78 H new ATOM 501 N LYS A 41 10.656 -8.438 -14.119 1.00 49.53 N ATOM 502 CA LYS A 41 10.852 -9.862 -14.356 1.00 50.07 C ATOM 503 C LYS A 41 11.943 -10.426 -13.454 1.00 50.51 C ATOM 504 O LYS A 41 11.956 -11.619 -13.151 1.00 49.49 O ATOM 505 CB LYS A 41 11.199 -10.118 -15.824 1.00 49.82 C ATOM 506 CG LYS A 41 10.050 -9.876 -16.793 1.00 49.82 C ATOM 507 CD LYS A 41 10.481 -10.113 -18.233 1.00 49.82 C ATOM 508 CE LYS A 41 9.328 -9.894 -19.200 1.00 50.21 C ATOM 509 NZ LYS A 41 9.735 -10.123 -20.614 1.00 49.70 N ATOM 0 H LYS A 41 10.888 -7.843 -14.914 1.00 49.53 H new ATOM 0 HA LYS A 41 9.918 -10.371 -14.119 1.00 50.07 H new ATOM 0 HB2 LYS A 41 12.035 -9.478 -16.104 1.00 49.82 H new ATOM 0 HB3 LYS A 41 11.537 -11.149 -15.930 1.00 49.82 H new ATOM 0 HG2 LYS A 41 9.219 -10.537 -16.547 1.00 49.82 H new ATOM 0 HG3 LYS A 41 9.688 -8.854 -16.683 1.00 49.82 H new ATOM 0 HD2 LYS A 41 11.301 -9.441 -18.484 1.00 49.82 H new ATOM 0 HD3 LYS A 41 10.859 -11.130 -18.339 1.00 49.82 H new ATOM 0 HE2 LYS A 41 8.508 -10.566 -18.945 1.00 50.21 H new ATOM 0 HE3 LYS A 41 8.952 -8.877 -19.091 1.00 50.21 H new ATOM 0 HZ1 LYS A 41 8.920 -9.963 -21.240 1.00 49.70 H new ATOM 0 HZ2 LYS A 41 10.500 -9.465 -20.866 1.00 49.70 H new ATOM 0 HZ3 LYS A 41 10.070 -11.101 -20.725 1.00 49.70 H new ATOM 523 N MET A 42 12.857 -9.561 -13.029 1.00 49.53 N ATOM 524 CA MET A 42 13.915 -9.956 -12.106 1.00 50.07 C ATOM 525 C MET A 42 13.361 -10.213 -10.711 1.00 50.51 C ATOM 526 O MET A 42 13.884 -11.045 -9.968 1.00 49.49 O ATOM 527 CB MET A 42 14.999 -8.881 -12.055 1.00 49.82 C ATOM 528 CG MET A 42 15.885 -8.820 -13.292 1.00 49.86 C ATOM 529 SD MET A 42 16.928 -10.281 -13.474 1.00 49.91 S ATOM 530 CE MET A 42 18.095 -10.030 -12.140 1.00 49.78 C ATOM 0 H MET A 42 12.887 -8.581 -13.309 1.00 49.53 H new ATOM 0 HA MET A 42 14.353 -10.885 -12.471 1.00 50.07 H new ATOM 0 HB2 MET A 42 14.524 -7.910 -11.915 1.00 49.82 H new ATOM 0 HB3 MET A 42 15.627 -9.057 -11.182 1.00 49.82 H new ATOM 0 HG2 MET A 42 15.259 -8.713 -14.178 1.00 49.86 H new ATOM 0 HG3 MET A 42 16.516 -7.933 -13.239 1.00 49.86 H new ATOM 0 HE1 MET A 42 19.110 -10.161 -12.515 1.00 49.78 H new ATOM 0 HE2 MET A 42 17.982 -9.021 -11.743 1.00 49.78 H new ATOM 0 HE3 MET A 42 17.904 -10.755 -11.349 1.00 49.78 H new ATOM 540 N ILE A 43 12.301 -9.494 -10.359 1.00 49.53 N ATOM 541 CA ILE A 43 11.733 -9.572 -9.019 1.00 50.07 C ATOM 542 C ILE A 43 10.421 -10.346 -9.021 1.00 50.51 C ATOM 543 O ILE A 43 9.821 -10.574 -7.970 1.00 49.49 O ATOM 544 CB ILE A 43 11.492 -8.173 -8.424 1.00 49.91 C ATOM 545 CG1 ILE A 43 10.434 -7.422 -9.238 1.00 49.82 C ATOM 546 CG2 ILE A 43 12.791 -7.383 -8.379 1.00 49.73 C ATOM 547 CD1 ILE A 43 9.931 -6.162 -8.571 1.00 49.73 C ATOM 0 H ILE A 43 11.817 -8.850 -10.984 1.00 49.53 H new ATOM 0 HA ILE A 43 12.460 -10.098 -8.401 1.00 50.07 H new ATOM 0 HB ILE A 43 11.125 -8.289 -7.404 1.00 49.91 H new ATOM 0 HG12 ILE A 43 10.853 -7.164 -10.211 1.00 49.82 H new ATOM 0 HG13 ILE A 43 9.590 -8.087 -9.420 1.00 49.82 H new ATOM 0 HG21 ILE A 43 12.602 -6.396 -7.956 1.00 49.73 H new ATOM 0 HG22 ILE A 43 13.517 -7.911 -7.760 1.00 49.73 H new ATOM 0 HG23 ILE A 43 13.186 -7.275 -9.389 1.00 49.73 H new ATOM 0 HD11 ILE A 43 9.185 -5.686 -9.208 1.00 49.73 H new ATOM 0 HD12 ILE A 43 9.481 -6.413 -7.611 1.00 49.73 H new ATOM 0 HD13 ILE A 43 10.764 -5.477 -8.413 1.00 49.73 H new ATOM 559 N ILE A 44 9.978 -10.749 -10.207 1.00 49.53 N ATOM 560 CA ILE A 44 8.701 -11.436 -10.356 1.00 50.07 C ATOM 561 C ILE A 44 8.687 -12.746 -9.580 1.00 50.51 C ATOM 562 O ILE A 44 7.624 -13.285 -9.272 1.00 49.49 O ATOM 563 CB ILE A 44 8.384 -11.723 -11.836 1.00 49.91 C ATOM 564 CG1 ILE A 44 6.880 -11.936 -12.027 1.00 49.82 C ATOM 565 CG2 ILE A 44 9.162 -12.936 -12.321 1.00 49.73 C ATOM 566 CD1 ILE A 44 6.433 -11.873 -13.470 1.00 49.73 C ATOM 0 H ILE A 44 10.486 -10.611 -11.081 1.00 49.53 H new ATOM 0 HA ILE A 44 7.937 -10.771 -9.953 1.00 50.07 H new ATOM 0 HB ILE A 44 8.688 -10.861 -12.430 1.00 49.91 H new ATOM 0 HG12 ILE A 44 6.604 -12.906 -11.613 1.00 49.82 H new ATOM 0 HG13 ILE A 44 6.340 -11.181 -11.456 1.00 49.82 H new ATOM 0 HG21 ILE A 44 8.926 -13.125 -13.368 1.00 49.73 H new ATOM 0 HG22 ILE A 44 10.231 -12.748 -12.218 1.00 49.73 H new ATOM 0 HG23 ILE A 44 8.888 -13.806 -11.725 1.00 49.73 H new ATOM 0 HD11 ILE A 44 5.356 -12.033 -13.525 1.00 49.73 H new ATOM 0 HD12 ILE A 44 6.676 -10.894 -13.884 1.00 49.73 H new ATOM 0 HD13 ILE A 44 6.944 -12.646 -14.043 1.00 49.73 H new ATOM 578 N ASN A 45 9.873 -13.255 -9.265 1.00 49.53 N ATOM 579 CA ASN A 45 9.999 -14.478 -8.482 1.00 50.07 C ATOM 580 C ASN A 45 9.679 -14.229 -7.014 1.00 50.51 C ATOM 581 O ASN A 45 9.256 -15.136 -6.298 1.00 49.49 O ATOM 582 CB ASN A 45 11.383 -15.087 -8.622 1.00 49.82 C ATOM 583 CG ASN A 45 11.636 -15.713 -9.965 1.00 50.55 C ATOM 584 OD1 ASN A 45 10.703 -16.078 -10.688 1.00 49.45 O ATOM 585 ND2 ASN A 45 12.894 -15.911 -10.266 1.00 49.38 N ATOM 0 H ASN A 45 10.762 -12.838 -9.541 1.00 49.53 H new ATOM 0 HA ASN A 45 9.273 -15.188 -8.877 1.00 50.07 H new ATOM 0 HB2 ASN A 45 12.130 -14.313 -8.445 1.00 49.82 H new ATOM 0 HB3 ASN A 45 11.518 -15.843 -7.848 1.00 49.82 H new ATOM 0 HD21 ASN A 45 13.142 -16.387 -11.133 1.00 49.38 H new ATOM 0 HD22 ASN A 45 13.627 -15.589 -9.633 1.00 49.38 H new ATOM 592 N ASP A 46 9.883 -12.993 -6.572 1.00 49.53 N ATOM 593 CA ASP A 46 9.599 -12.616 -5.192 1.00 50.07 C ATOM 594 C ASP A 46 8.112 -12.351 -4.989 1.00 50.51 C ATOM 595 O ASP A 46 7.503 -11.582 -5.732 1.00 49.49 O ATOM 596 CB ASP A 46 10.413 -11.382 -4.794 1.00 49.72 C ATOM 597 CG ASP A 46 10.527 -11.162 -3.291 1.00 50.62 C ATOM 598 OD1 ASP A 46 9.514 -10.973 -2.659 1.00 49.24 O ATOM 599 OD2 ASP A 46 11.599 -11.340 -2.765 1.00 49.24 O ATOM 0 H ASP A 46 10.244 -12.234 -7.150 1.00 49.53 H new ATOM 0 HA ASP A 46 9.887 -13.450 -4.552 1.00 50.07 H new ATOM 0 HB2 ASP A 46 11.415 -11.472 -5.213 1.00 49.72 H new ATOM 0 HB3 ASP A 46 9.957 -10.500 -5.245 1.00 49.72 H new ATOM 604 N PRO A 47 7.536 -12.991 -3.977 1.00 49.71 N ATOM 605 CA PRO A 47 6.113 -12.845 -3.691 1.00 50.02 C ATOM 606 C PRO A 47 5.737 -11.381 -3.499 1.00 50.51 C ATOM 607 O PRO A 47 4.587 -10.995 -3.707 1.00 49.49 O ATOM 608 CB PRO A 47 5.902 -13.670 -2.411 1.00 49.82 C ATOM 609 CG PRO A 47 6.965 -14.733 -2.453 1.00 49.82 C ATOM 610 CD PRO A 47 8.234 -13.764 -2.942 1.00 50.00 C ATOM 0 HA PRO A 47 5.480 -13.192 -4.507 1.00 50.02 H new ATOM 0 HB2 PRO A 47 6.000 -13.049 -1.521 1.00 49.82 H new ATOM 0 HB3 PRO A 47 4.905 -14.110 -2.385 1.00 49.82 H new ATOM 0 HG2 PRO A 47 7.136 -15.203 -1.485 1.00 49.82 H new ATOM 0 HG3 PRO A 47 6.741 -15.532 -3.160 1.00 49.82 H new ATOM 0 HD2 PRO A 47 8.623 -13.139 -2.138 1.00 50.00 H new ATOM 0 HD3 PRO A 47 9.074 -14.335 -3.336 1.00 50.00 H new ATOM 618 N ARG A 48 6.712 -10.572 -3.100 1.00 49.53 N ATOM 619 CA ARG A 48 6.478 -9.154 -2.855 1.00 50.07 C ATOM 620 C ARG A 48 6.096 -8.430 -4.138 1.00 50.51 C ATOM 621 O ARG A 48 5.447 -7.384 -4.101 1.00 49.49 O ATOM 622 CB ARG A 48 7.664 -8.487 -2.170 1.00 49.82 C ATOM 623 CG ARG A 48 7.903 -8.926 -0.735 1.00 49.82 C ATOM 624 CD ARG A 48 9.004 -8.203 -0.049 1.00 50.20 C ATOM 625 NE ARG A 48 8.741 -6.792 0.190 1.00 49.30 N ATOM 626 CZ ARG A 48 9.674 -5.892 0.558 1.00 50.64 C ATOM 627 NH1 ARG A 48 10.919 -6.256 0.770 1.00 49.20 N ATOM 628 NH2 ARG A 48 9.297 -4.636 0.726 1.00 49.20 N ATOM 0 H ARG A 48 7.673 -10.874 -2.939 1.00 49.53 H new ATOM 0 HA ARG A 48 5.635 -9.082 -2.167 1.00 50.07 H new ATOM 0 HB2 ARG A 48 8.563 -8.691 -2.752 1.00 49.82 H new ATOM 0 HB3 ARG A 48 7.513 -7.408 -2.184 1.00 49.82 H new ATOM 0 HG2 ARG A 48 6.983 -8.786 -0.167 1.00 49.82 H new ATOM 0 HG3 ARG A 48 8.124 -9.993 -0.726 1.00 49.82 H new ATOM 0 HD2 ARG A 48 9.202 -8.690 0.906 1.00 50.20 H new ATOM 0 HD3 ARG A 48 9.910 -8.295 -0.647 1.00 50.20 H new ATOM 0 HE ARG A 48 7.784 -6.461 0.071 1.00 49.30 H new ATOM 0 HH11 ARG A 48 11.191 -7.232 0.656 1.00 49.20 H new ATOM 0 HH12 ARG A 48 11.613 -5.562 1.048 1.00 49.20 H new ATOM 0 HH21 ARG A 48 8.323 -4.372 0.577 1.00 49.20 H new ATOM 0 HH22 ARG A 48 9.980 -3.931 1.004 1.00 49.20 H new ATOM 642 N TYR A 49 6.501 -8.991 -5.272 1.00 49.53 N ATOM 643 CA TYR A 49 6.173 -8.415 -6.571 1.00 50.07 C ATOM 644 C TYR A 49 4.682 -8.122 -6.684 1.00 50.51 C ATOM 645 O TYR A 49 4.283 -7.063 -7.168 1.00 49.49 O ATOM 646 CB TYR A 49 6.609 -9.355 -7.698 1.00 49.82 C ATOM 647 CG TYR A 49 6.088 -8.959 -9.062 1.00 50.00 C ATOM 648 CD1 TYR A 49 6.710 -7.963 -9.801 1.00 49.88 C ATOM 649 CD2 TYR A 49 4.977 -9.585 -9.607 1.00 49.88 C ATOM 650 CE1 TYR A 49 6.238 -7.598 -11.047 1.00 49.88 C ATOM 651 CE2 TYR A 49 4.497 -9.228 -10.853 1.00 49.88 C ATOM 652 CZ TYR A 49 5.130 -8.234 -11.569 1.00 50.11 C ATOM 653 OH TYR A 49 4.656 -7.876 -12.811 1.00 49.46 O ATOM 0 H TYR A 49 7.057 -9.845 -5.318 1.00 49.53 H new ATOM 0 HA TYR A 49 6.714 -7.473 -6.664 1.00 50.07 H new ATOM 0 HB2 TYR A 49 7.698 -9.386 -7.731 1.00 49.82 H new ATOM 0 HB3 TYR A 49 6.268 -10.364 -7.468 1.00 49.82 H new ATOM 0 HD1 TYR A 49 7.578 -7.465 -9.395 1.00 49.88 H new ATOM 0 HD2 TYR A 49 4.479 -10.364 -9.049 1.00 49.88 H new ATOM 0 HE1 TYR A 49 6.733 -6.820 -11.609 1.00 49.88 H new ATOM 0 HE2 TYR A 49 3.631 -9.725 -11.264 1.00 49.88 H new ATOM 0 HH TYR A 49 3.871 -8.420 -13.031 1.00 49.46 H new