USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 340 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 5 GLN :FLIP amide:sc= 0 F(o=-3.2!,f=-2.1) USER MOD Set 1.2: A 15 GLN :FLIP amide:sc= -2.09 F(o=-5.9!,f=-2.1) USER MOD Single : A 8 THR OG1 : rot 163:sc= 1.29 USER MOD Single : A 9 SER OG : rot -44:sc= -0.503! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN :FLIP amide:sc= -1.81 F(o=-2.3,f=-1.8) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -1.32 K(o=-1.3,f=-2.2!) USER MOD Single : B 24 ASN : amide:sc= -0.252 X(o=-0.25,f=-0.25) USER MOD Single : B 25 GLN :FLIP amide:sc= 0 F(o=-0.58,f=0) USER MOD Single : B 26 HIS :FLIP no HD1:sc= -3.33! F(o=-4.8,f=-3.3!) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD Single : B 37 TYR OH : rot 180:sc= 0 USER MOD Single : B 45 TYR OH : rot 180:sc= -0.801 USER MOD Single : B 47 TYR OH : rot 180:sc= -0.0424 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.310 2.984 0.391 1.00 0.00 N ATOM 11 CA ILE A 2 -4.857 3.129 0.114 1.00 0.00 C ATOM 12 C ILE A 2 -4.648 4.232 -0.918 1.00 0.00 C ATOM 13 O ILE A 2 -3.603 4.847 -0.997 1.00 0.00 O ATOM 14 CB ILE A 2 -4.330 1.807 -0.451 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.834 1.948 -0.759 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.093 1.457 -1.735 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.214 0.589 -1.131 1.00 0.00 C ATOM 0 HA ILE A 2 -4.327 3.383 1.032 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.476 1.012 0.280 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.693 2.652 -1.579 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.318 2.361 0.108 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.717 0.516 -2.136 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.155 1.358 -1.511 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.949 2.248 -2.471 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.153 0.719 -1.344 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.334 -0.106 -0.300 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.715 0.190 -2.013 1.00 0.00 H new ATOM 29 N VAL A 3 -5.641 4.464 -1.719 1.00 0.00 N ATOM 30 CA VAL A 3 -5.541 5.500 -2.774 1.00 0.00 C ATOM 31 C VAL A 3 -5.252 6.863 -2.160 1.00 0.00 C ATOM 32 O VAL A 3 -4.495 7.647 -2.689 1.00 0.00 O ATOM 33 CB VAL A 3 -6.878 5.553 -3.504 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.714 6.330 -4.800 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.345 4.128 -3.809 1.00 0.00 C ATOM 0 H VAL A 3 -6.533 3.971 -1.687 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.729 5.252 -3.458 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.620 6.049 -2.879 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.669 6.369 -5.324 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.381 7.343 -4.577 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.975 5.835 -5.430 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.301 4.162 -4.331 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.606 3.630 -4.437 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.461 3.576 -2.877 1.00 0.00 H new ATOM 45 N GLU A 4 -5.869 7.157 -1.064 1.00 0.00 N ATOM 46 CA GLU A 4 -5.656 8.486 -0.430 1.00 0.00 C ATOM 47 C GLU A 4 -4.239 8.599 0.137 1.00 0.00 C ATOM 48 O GLU A 4 -3.515 9.530 -0.151 1.00 0.00 O ATOM 49 CB GLU A 4 -6.672 8.663 0.697 1.00 0.00 C ATOM 50 CG GLU A 4 -8.094 8.581 0.125 1.00 0.00 C ATOM 51 CD GLU A 4 -8.488 9.931 -0.482 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.671 10.138 -0.697 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.601 10.734 -0.720 1.00 0.00 O ATOM 0 H GLU A 4 -6.514 6.538 -0.573 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.786 9.263 -1.183 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.529 7.892 1.454 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.522 9.624 1.188 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.146 7.801 -0.635 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.797 8.307 0.912 1.00 0.00 H new ATOM 60 N GLN A 5 -3.851 7.675 0.960 1.00 0.00 N ATOM 61 CA GLN A 5 -2.495 7.739 1.577 1.00 0.00 C ATOM 62 C GLN A 5 -1.385 7.695 0.516 1.00 0.00 C ATOM 63 O GLN A 5 -0.334 8.276 0.699 1.00 0.00 O ATOM 64 CB GLN A 5 -2.325 6.553 2.530 1.00 0.00 C ATOM 65 CG GLN A 5 -3.524 6.485 3.478 1.00 0.00 C ATOM 66 CD GLN A 5 -3.354 5.303 4.432 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.288 4.560 4.342 1.00 0.00 O flip ATOM 68 NE2 GLN A 5 -4.201 5.053 5.267 1.00 0.00 N flip ATOM 0 H GLN A 5 -4.414 6.871 1.237 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.410 8.683 2.115 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.243 5.626 1.963 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.402 6.660 3.100 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.607 7.413 4.043 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.446 6.376 2.907 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.036 5.635 5.337 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.077 4.261 5.898 1.00 0.00 H new ATOM 77 N CYS A 6 -1.576 6.983 -0.568 1.00 0.00 N ATOM 78 CA CYS A 6 -0.499 6.877 -1.596 1.00 0.00 C ATOM 79 C CYS A 6 -0.682 7.883 -2.739 1.00 0.00 C ATOM 80 O CYS A 6 0.284 8.328 -3.326 1.00 0.00 O ATOM 81 CB CYS A 6 -0.536 5.466 -2.157 1.00 0.00 C ATOM 82 SG CYS A 6 -0.747 4.293 -0.797 1.00 0.00 S ATOM 0 H CYS A 6 -2.432 6.471 -0.783 1.00 0.00 H new ATOM 0 HA CYS A 6 0.458 7.100 -1.125 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.355 5.366 -2.870 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.386 5.252 -2.698 1.00 0.00 H new ATOM 87 N CYS A 7 -1.890 8.249 -3.073 1.00 0.00 N ATOM 88 CA CYS A 7 -2.082 9.228 -4.192 1.00 0.00 C ATOM 89 C CYS A 7 -2.118 10.643 -3.625 1.00 0.00 C ATOM 90 O CYS A 7 -1.318 11.485 -3.981 1.00 0.00 O ATOM 91 CB CYS A 7 -3.394 8.923 -4.925 1.00 0.00 C ATOM 92 SG CYS A 7 -3.430 9.757 -6.543 1.00 0.00 S ATOM 0 H CYS A 7 -2.746 7.919 -2.628 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.255 9.144 -4.897 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.499 7.847 -5.062 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.240 9.252 -4.321 1.00 0.00 H new ATOM 97 N THR A 8 -3.026 10.909 -2.735 1.00 0.00 N ATOM 98 CA THR A 8 -3.097 12.258 -2.134 1.00 0.00 C ATOM 99 C THR A 8 -1.841 12.483 -1.305 1.00 0.00 C ATOM 100 O THR A 8 -1.566 13.572 -0.843 1.00 0.00 O ATOM 101 CB THR A 8 -4.314 12.325 -1.215 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.436 11.747 -1.867 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.608 13.775 -0.876 1.00 0.00 C ATOM 0 H THR A 8 -3.724 10.246 -2.398 1.00 0.00 H new ATOM 0 HA THR A 8 -3.177 13.016 -2.913 1.00 0.00 H new ATOM 0 HB THR A 8 -4.110 11.773 -0.298 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.129 11.541 -1.205 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.477 13.826 -0.220 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.746 14.213 -0.372 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.812 14.329 -1.792 1.00 0.00 H new ATOM 111 N SER A 9 -1.094 11.441 -1.090 1.00 0.00 N ATOM 112 CA SER A 9 0.126 11.564 -0.263 1.00 0.00 C ATOM 113 C SER A 9 1.048 10.371 -0.543 1.00 0.00 C ATOM 114 O SER A 9 0.646 9.399 -1.141 1.00 0.00 O ATOM 115 CB SER A 9 -0.310 11.572 1.203 1.00 0.00 C ATOM 116 OG SER A 9 -1.563 12.236 1.309 1.00 0.00 O ATOM 0 H SER A 9 -1.279 10.507 -1.454 1.00 0.00 H new ATOM 0 HA SER A 9 0.670 12.480 -0.495 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.392 10.552 1.577 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.437 12.077 1.815 1.00 0.00 H new ATOM 0 HG SER A 9 -1.546 13.055 0.771 1.00 0.00 H new ATOM 122 N ILE A 10 2.279 10.435 -0.122 1.00 0.00 N ATOM 123 CA ILE A 10 3.212 9.297 -0.379 1.00 0.00 C ATOM 124 C ILE A 10 2.999 8.211 0.678 1.00 0.00 C ATOM 125 O ILE A 10 2.832 8.491 1.848 1.00 0.00 O ATOM 126 CB ILE A 10 4.651 9.816 -0.334 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.825 10.877 -1.420 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.636 8.671 -0.589 1.00 0.00 C ATOM 129 CD1 ILE A 10 6.102 11.672 -1.165 1.00 0.00 C ATOM 0 H ILE A 10 2.681 11.222 0.387 1.00 0.00 H new ATOM 0 HA ILE A 10 3.018 8.866 -1.361 1.00 0.00 H new ATOM 0 HB ILE A 10 4.850 10.242 0.650 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.870 10.403 -2.401 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.965 11.546 -1.429 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.656 9.054 -0.554 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.510 7.905 0.176 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.444 8.238 -1.571 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.222 12.427 -1.942 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.039 12.159 -0.192 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.959 10.998 -1.179 1.00 0.00 H new ATOM 141 N CYS A 11 2.989 6.970 0.266 1.00 0.00 N ATOM 142 CA CYS A 11 2.769 5.847 1.231 1.00 0.00 C ATOM 143 C CYS A 11 4.110 5.222 1.623 1.00 0.00 C ATOM 144 O CYS A 11 5.141 5.512 1.048 1.00 0.00 O ATOM 145 CB CYS A 11 1.895 4.773 0.566 1.00 0.00 C ATOM 146 SG CYS A 11 0.149 5.189 0.775 1.00 0.00 S ATOM 0 H CYS A 11 3.124 6.683 -0.703 1.00 0.00 H new ATOM 0 HA CYS A 11 2.276 6.235 2.123 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.136 4.700 -0.494 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.101 3.798 1.008 1.00 0.00 H new ATOM 151 N SER A 12 4.081 4.340 2.590 1.00 0.00 N ATOM 152 CA SER A 12 5.321 3.641 3.041 1.00 0.00 C ATOM 153 C SER A 12 5.135 2.144 2.808 1.00 0.00 C ATOM 154 O SER A 12 4.046 1.619 2.936 1.00 0.00 O ATOM 155 CB SER A 12 5.545 3.903 4.529 1.00 0.00 C ATOM 156 OG SER A 12 5.937 5.257 4.716 1.00 0.00 O ATOM 0 H SER A 12 3.236 4.071 3.094 1.00 0.00 H new ATOM 0 HA SER A 12 6.184 4.006 2.484 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.632 3.697 5.087 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.313 3.234 4.916 1.00 0.00 H new ATOM 0 HG SER A 12 6.080 5.427 5.670 1.00 0.00 H new ATOM 162 N LEU A 13 6.183 1.457 2.455 1.00 0.00 N ATOM 163 CA LEU A 13 6.078 -0.003 2.198 1.00 0.00 C ATOM 164 C LEU A 13 5.237 -0.672 3.291 1.00 0.00 C ATOM 165 O LEU A 13 4.509 -1.605 3.036 1.00 0.00 O ATOM 166 CB LEU A 13 7.503 -0.593 2.192 1.00 0.00 C ATOM 167 CG LEU A 13 7.629 -1.725 1.161 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.425 -1.181 -0.271 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.022 -2.351 1.294 1.00 0.00 C ATOM 0 H LEU A 13 7.117 1.849 2.333 1.00 0.00 H new ATOM 0 HA LEU A 13 5.593 -0.181 1.238 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.224 0.192 1.964 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.747 -0.972 3.184 1.00 0.00 H new ATOM 0 HG LEU A 13 6.862 -2.477 1.347 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.518 -1.998 -0.987 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.433 -0.737 -0.354 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.180 -0.424 -0.484 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.129 -3.158 0.569 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.781 -1.592 1.107 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.147 -2.749 2.301 1.00 0.00 H new ATOM 181 N TYR A 14 5.328 -0.209 4.503 1.00 0.00 N ATOM 182 CA TYR A 14 4.523 -0.851 5.578 1.00 0.00 C ATOM 183 C TYR A 14 3.038 -0.706 5.230 1.00 0.00 C ATOM 184 O TYR A 14 2.247 -1.592 5.475 1.00 0.00 O ATOM 185 CB TYR A 14 4.860 -0.199 6.943 1.00 0.00 C ATOM 186 CG TYR A 14 3.698 0.619 7.469 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.758 2.008 7.447 1.00 0.00 C ATOM 188 CD2 TYR A 14 2.570 -0.023 7.978 1.00 0.00 C ATOM 189 CE1 TYR A 14 2.689 2.767 7.936 1.00 0.00 C ATOM 190 CE2 TYR A 14 1.497 0.727 8.467 1.00 0.00 C ATOM 191 CZ TYR A 14 1.556 2.125 8.448 1.00 0.00 C ATOM 192 OH TYR A 14 0.499 2.869 8.932 1.00 0.00 O ATOM 0 H TYR A 14 5.914 0.573 4.795 1.00 0.00 H new ATOM 0 HA TYR A 14 4.760 -1.912 5.655 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.117 -0.975 7.665 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.737 0.439 6.836 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.633 2.503 7.051 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.525 -1.102 7.994 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.738 3.846 7.918 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.623 0.228 8.859 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.207 2.267 9.249 1.00 0.00 H new ATOM 202 N GLN A 15 2.661 0.405 4.660 1.00 0.00 N ATOM 203 CA GLN A 15 1.237 0.599 4.299 1.00 0.00 C ATOM 204 C GLN A 15 0.933 -0.257 3.072 1.00 0.00 C ATOM 205 O GLN A 15 -0.097 -0.884 2.975 1.00 0.00 O ATOM 206 CB GLN A 15 0.981 2.071 3.962 1.00 0.00 C ATOM 207 CG GLN A 15 1.503 2.962 5.087 1.00 0.00 C ATOM 208 CD GLN A 15 1.392 4.424 4.660 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.927 4.705 3.475 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 1.731 5.319 5.409 1.00 0.00 N flip ATOM 0 H GLN A 15 3.279 1.183 4.431 1.00 0.00 H new ATOM 0 HA GLN A 15 0.600 0.310 5.135 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.473 2.329 3.024 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.086 2.240 3.819 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.929 2.792 5.998 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.540 2.714 5.312 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.095 5.098 6.336 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.652 6.291 5.111 1.00 0.00 H new ATOM 219 N LEU A 16 1.836 -0.278 2.133 1.00 0.00 N ATOM 220 CA LEU A 16 1.635 -1.079 0.898 1.00 0.00 C ATOM 221 C LEU A 16 1.579 -2.568 1.254 1.00 0.00 C ATOM 222 O LEU A 16 0.687 -3.284 0.843 1.00 0.00 O ATOM 223 CB LEU A 16 2.824 -0.800 -0.042 1.00 0.00 C ATOM 224 CG LEU A 16 2.413 -0.876 -1.522 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.294 0.135 -1.838 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.641 -0.592 -2.410 1.00 0.00 C ATOM 0 H LEU A 16 2.717 0.234 2.171 1.00 0.00 H new ATOM 0 HA LEU A 16 0.699 -0.808 0.410 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.232 0.188 0.172 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.618 -1.521 0.152 1.00 0.00 H new ATOM 0 HG LEU A 16 2.033 -1.877 -1.726 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.023 0.060 -2.891 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.422 -0.083 -1.222 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.645 1.145 -1.625 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.351 -0.646 -3.459 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.026 0.404 -2.190 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.415 -1.333 -2.209 1.00 0.00 H new ATOM 238 N GLU A 17 2.528 -3.036 2.012 1.00 0.00 N ATOM 239 CA GLU A 17 2.530 -4.477 2.392 1.00 0.00 C ATOM 240 C GLU A 17 1.280 -4.768 3.220 1.00 0.00 C ATOM 241 O GLU A 17 0.802 -5.882 3.292 1.00 0.00 O ATOM 242 CB GLU A 17 3.771 -4.779 3.240 1.00 0.00 C ATOM 243 CG GLU A 17 5.042 -4.432 2.452 1.00 0.00 C ATOM 244 CD GLU A 17 6.200 -4.170 3.419 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.826 -5.130 3.837 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.440 -3.014 3.725 1.00 0.00 O ATOM 0 H GLU A 17 3.302 -2.486 2.385 1.00 0.00 H new ATOM 0 HA GLU A 17 2.541 -5.096 1.495 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.738 -4.204 4.165 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.783 -5.832 3.520 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.297 -5.250 1.778 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.868 -3.552 1.833 1.00 0.00 H new ATOM 253 N ASN A 18 0.768 -3.758 3.857 1.00 0.00 N ATOM 254 CA ASN A 18 -0.442 -3.921 4.714 1.00 0.00 C ATOM 255 C ASN A 18 -1.664 -4.285 3.846 1.00 0.00 C ATOM 256 O ASN A 18 -2.541 -5.006 4.280 1.00 0.00 O ATOM 257 CB ASN A 18 -0.672 -2.588 5.468 1.00 0.00 C ATOM 258 CG ASN A 18 -0.347 -2.725 6.947 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.292 -1.763 7.540 1.00 0.00 O flip ATOM 260 ND2 ASN A 18 -0.676 -3.716 7.569 1.00 0.00 N flip ATOM 0 H ASN A 18 1.140 -2.809 3.822 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.299 -4.730 5.431 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.051 -1.807 5.028 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.709 -2.275 5.349 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.178 -4.470 7.099 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.450 -3.794 8.561 1.00 0.00 H new ATOM 267 N TYR A 19 -1.733 -3.807 2.628 1.00 0.00 N ATOM 268 CA TYR A 19 -2.905 -4.151 1.757 1.00 0.00 C ATOM 269 C TYR A 19 -2.612 -5.451 1.016 1.00 0.00 C ATOM 270 O TYR A 19 -3.420 -5.938 0.251 1.00 0.00 O ATOM 271 CB TYR A 19 -3.146 -3.034 0.739 1.00 0.00 C ATOM 272 CG TYR A 19 -3.516 -1.759 1.464 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.813 -1.576 1.964 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.556 -0.761 1.636 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.143 -0.391 2.639 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.883 0.423 2.308 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.177 0.607 2.812 1.00 0.00 C ATOM 278 OH TYR A 19 -4.499 1.774 3.476 1.00 0.00 O ATOM 0 H TYR A 19 -1.036 -3.198 2.200 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.793 -4.267 2.378 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.250 -2.876 0.138 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.944 -3.319 0.053 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.558 -2.347 1.830 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.557 -0.902 1.249 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.142 -0.249 3.025 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.138 1.194 2.438 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.714 2.359 3.509 1.00 0.00 H new ATOM 288 N CYS A 20 -1.457 -6.020 1.237 1.00 0.00 N ATOM 289 CA CYS A 20 -1.101 -7.291 0.548 1.00 0.00 C ATOM 290 C CYS A 20 -1.456 -8.482 1.440 1.00 0.00 C ATOM 291 O CYS A 20 -1.369 -8.422 2.650 1.00 0.00 O ATOM 292 CB CYS A 20 0.394 -7.299 0.233 1.00 0.00 C ATOM 293 SG CYS A 20 0.932 -8.984 -0.150 1.00 0.00 S ATOM 0 H CYS A 20 -0.743 -5.656 1.868 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.663 -7.368 -0.383 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.600 -6.641 -0.611 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.956 -6.913 1.083 1.00 0.00 H new ATOM 298 N ASN A 21 -1.852 -9.561 0.834 1.00 0.00 N ATOM 299 CA ASN A 21 -2.219 -10.781 1.593 1.00 0.00 C ATOM 300 C ASN A 21 -1.047 -11.213 2.477 1.00 0.00 C ATOM 301 O ASN A 21 -1.300 -11.686 3.573 1.00 0.00 O ATOM 302 CB ASN A 21 -2.533 -11.871 0.577 1.00 0.00 C ATOM 303 CG ASN A 21 -2.823 -13.188 1.273 1.00 0.00 C ATOM 304 OD1 ASN A 21 -2.889 -13.258 2.484 1.00 0.00 O ATOM 305 ND2 ASN A 21 -2.999 -14.246 0.540 1.00 0.00 N ATOM 306 OXT ASN A 21 0.083 -11.065 2.042 1.00 0.00 O ATOM 0 H ASN A 21 -1.938 -9.650 -0.178 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.080 -10.594 2.235 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.392 -11.576 -0.026 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.691 -11.992 -0.105 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.194 -15.145 0.981 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.942 -14.178 -0.476 1.00 0.00 H new ATOM 314 N PHE B 22 12.229 1.318 -0.388 1.00 0.00 N ATOM 315 CA PHE B 22 11.311 1.734 -1.486 1.00 0.00 C ATOM 316 C PHE B 22 11.395 3.255 -1.659 1.00 0.00 C ATOM 317 O PHE B 22 11.786 3.968 -0.756 1.00 0.00 O ATOM 318 CB PHE B 22 9.872 1.315 -1.126 1.00 0.00 C ATOM 319 CG PHE B 22 9.078 1.024 -2.382 1.00 0.00 C ATOM 320 CD1 PHE B 22 8.303 2.030 -2.975 1.00 0.00 C ATOM 321 CD2 PHE B 22 9.118 -0.254 -2.952 1.00 0.00 C ATOM 322 CE1 PHE B 22 7.569 1.755 -4.136 1.00 0.00 C ATOM 323 CE2 PHE B 22 8.384 -0.528 -4.113 1.00 0.00 C ATOM 324 CZ PHE B 22 7.610 0.477 -4.705 1.00 0.00 C ATOM 0 HA PHE B 22 11.598 1.253 -2.421 1.00 0.00 H new ATOM 0 HB2 PHE B 22 9.892 0.431 -0.488 1.00 0.00 H new ATOM 0 HB3 PHE B 22 9.387 2.108 -0.557 1.00 0.00 H new ATOM 0 HD1 PHE B 22 8.272 3.017 -2.537 1.00 0.00 H new ATOM 0 HD2 PHE B 22 9.716 -1.030 -2.496 1.00 0.00 H new ATOM 0 HE1 PHE B 22 6.971 2.530 -4.592 1.00 0.00 H new ATOM 0 HE2 PHE B 22 8.415 -1.515 -4.551 1.00 0.00 H new ATOM 0 HZ PHE B 22 7.045 0.266 -5.601 1.00 0.00 H new ATOM 336 N VAL B 23 11.037 3.758 -2.809 1.00 0.00 N ATOM 337 CA VAL B 23 11.106 5.233 -3.025 1.00 0.00 C ATOM 338 C VAL B 23 9.871 5.902 -2.425 1.00 0.00 C ATOM 339 O VAL B 23 8.849 5.276 -2.222 1.00 0.00 O ATOM 340 CB VAL B 23 11.160 5.537 -4.526 1.00 0.00 C ATOM 341 CG1 VAL B 23 9.822 5.167 -5.176 1.00 0.00 C ATOM 342 CG2 VAL B 23 11.423 7.033 -4.729 1.00 0.00 C ATOM 0 H VAL B 23 10.701 3.216 -3.605 1.00 0.00 H new ATOM 0 HA VAL B 23 12.003 5.618 -2.541 1.00 0.00 H new ATOM 0 HB VAL B 23 11.959 4.955 -4.985 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.864 5.384 -6.243 1.00 0.00 H new ATOM 0 HG12 VAL B 23 9.628 4.105 -5.029 1.00 0.00 H new ATOM 0 HG13 VAL B 23 9.022 5.749 -4.718 1.00 0.00 H new ATOM 0 HG21 VAL B 23 11.462 7.254 -5.796 1.00 0.00 H new ATOM 0 HG22 VAL B 23 10.621 7.609 -4.268 1.00 0.00 H new ATOM 0 HG23 VAL B 23 12.373 7.301 -4.268 1.00 0.00 H new ATOM 352 N ASN B 24 9.957 7.179 -2.157 1.00 0.00 N ATOM 353 CA ASN B 24 8.794 7.925 -1.583 1.00 0.00 C ATOM 354 C ASN B 24 8.192 8.806 -2.683 1.00 0.00 C ATOM 355 O ASN B 24 8.615 9.926 -2.893 1.00 0.00 O ATOM 356 CB ASN B 24 9.263 8.802 -0.396 1.00 0.00 C ATOM 357 CG ASN B 24 10.793 8.887 -0.368 1.00 0.00 C ATOM 358 OD1 ASN B 24 11.373 9.784 -0.946 1.00 0.00 O ATOM 359 ND2 ASN B 24 11.474 7.984 0.284 1.00 0.00 N ATOM 0 H ASN B 24 10.792 7.744 -2.313 1.00 0.00 H new ATOM 0 HA ASN B 24 8.044 7.224 -1.218 1.00 0.00 H new ATOM 0 HB2 ASN B 24 8.838 9.802 -0.484 1.00 0.00 H new ATOM 0 HB3 ASN B 24 8.898 8.382 0.541 1.00 0.00 H new ATOM 0 HD21 ASN B 24 12.493 8.032 0.308 1.00 0.00 H new ATOM 0 HD22 ASN B 24 10.987 7.230 0.770 1.00 0.00 H new ATOM 366 N GLN B 25 7.211 8.306 -3.385 1.00 0.00 N ATOM 367 CA GLN B 25 6.573 9.108 -4.477 1.00 0.00 C ATOM 368 C GLN B 25 5.060 8.895 -4.450 1.00 0.00 C ATOM 369 O GLN B 25 4.579 7.822 -4.152 1.00 0.00 O ATOM 370 CB GLN B 25 7.133 8.654 -5.831 1.00 0.00 C ATOM 371 CG GLN B 25 6.596 9.549 -6.953 1.00 0.00 C ATOM 372 CD GLN B 25 6.841 8.870 -8.290 1.00 0.00 C ATOM 373 OE1 GLN B 25 7.874 8.097 -8.413 1.00 0.00 O flip ATOM 374 NE2 GLN B 25 6.089 9.044 -9.228 1.00 0.00 N flip ATOM 0 H GLN B 25 6.820 7.373 -3.251 1.00 0.00 H new ATOM 0 HA GLN B 25 6.790 10.166 -4.329 1.00 0.00 H new ATOM 0 HB2 GLN B 25 8.222 8.694 -5.814 1.00 0.00 H new ATOM 0 HB3 GLN B 25 6.855 7.617 -6.019 1.00 0.00 H new ATOM 0 HG2 GLN B 25 5.530 9.730 -6.813 1.00 0.00 H new ATOM 0 HG3 GLN B 25 7.090 10.520 -6.928 1.00 0.00 H new ATOM 0 HE21 GLN B 25 5.278 9.654 -9.125 1.00 0.00 H new ATOM 0 HE22 GLN B 25 6.269 8.581 -10.119 1.00 0.00 H new ATOM 383 N HIS B 26 4.304 9.918 -4.758 1.00 0.00 N ATOM 384 CA HIS B 26 2.826 9.777 -4.751 1.00 0.00 C ATOM 385 C HIS B 26 2.405 8.857 -5.897 1.00 0.00 C ATOM 386 O HIS B 26 2.492 9.216 -7.055 1.00 0.00 O ATOM 387 CB HIS B 26 2.178 11.148 -4.961 1.00 0.00 C ATOM 388 CG HIS B 26 2.701 12.135 -3.954 1.00 0.00 C ATOM 389 ND1 HIS B 26 3.948 12.673 -3.759 1.00 0.00 N flip ATOM 390 CD2 HIS B 26 1.884 12.712 -2.990 1.00 0.00 C flip ATOM 391 CE1 HIS B 26 3.907 13.568 -2.697 1.00 0.00 C flip ATOM 392 NE2 HIS B 26 2.644 13.555 -2.267 1.00 0.00 N flip ATOM 0 H HIS B 26 4.651 10.843 -5.013 1.00 0.00 H new ATOM 0 HA HIS B 26 2.508 9.360 -3.795 1.00 0.00 H new ATOM 0 HB2 HIS B 26 2.385 11.504 -5.970 1.00 0.00 H new ATOM 0 HB3 HIS B 26 1.095 11.064 -4.868 1.00 0.00 H new ATOM 0 HD2 HIS B 26 0.831 12.519 -2.847 1.00 0.00 H new ATOM 0 HE1 HIS B 26 4.726 14.152 -2.302 1.00 0.00 H new ATOM 0 HE2 HIS B 26 2.298 14.114 -1.487 1.00 0.00 H new ATOM 401 N LEU B 27 1.952 7.673 -5.592 1.00 0.00 N ATOM 402 CA LEU B 27 1.529 6.731 -6.665 1.00 0.00 C ATOM 403 C LEU B 27 0.035 6.894 -6.942 1.00 0.00 C ATOM 404 O LEU B 27 -0.744 7.200 -6.063 1.00 0.00 O ATOM 405 CB LEU B 27 1.780 5.293 -6.219 1.00 0.00 C ATOM 406 CG LEU B 27 3.193 5.144 -5.633 1.00 0.00 C ATOM 407 CD1 LEU B 27 3.269 3.862 -4.803 1.00 0.00 C ATOM 408 CD2 LEU B 27 4.211 5.067 -6.769 1.00 0.00 C ATOM 0 H LEU B 27 1.856 7.316 -4.641 1.00 0.00 H new ATOM 0 HA LEU B 27 2.102 6.951 -7.566 1.00 0.00 H new ATOM 0 HB2 LEU B 27 1.039 5.004 -5.473 1.00 0.00 H new ATOM 0 HB3 LEU B 27 1.659 4.618 -7.066 1.00 0.00 H new ATOM 0 HG LEU B 27 3.414 6.004 -5.001 1.00 0.00 H new ATOM 0 HD11 LEU B 27 4.271 3.756 -4.387 1.00 0.00 H new ATOM 0 HD12 LEU B 27 2.543 3.910 -3.991 1.00 0.00 H new ATOM 0 HD13 LEU B 27 3.047 3.004 -5.438 1.00 0.00 H new ATOM 0 HD21 LEU B 27 5.213 4.961 -6.353 1.00 0.00 H new ATOM 0 HD22 LEU B 27 3.988 4.207 -7.400 1.00 0.00 H new ATOM 0 HD23 LEU B 27 4.160 5.978 -7.366 1.00 0.00 H new ATOM 420 N CYS B 28 -0.363 6.659 -8.157 1.00 0.00 N ATOM 421 CA CYS B 28 -1.800 6.767 -8.525 1.00 0.00 C ATOM 422 C CYS B 28 -2.043 5.903 -9.762 1.00 0.00 C ATOM 423 O CYS B 28 -1.143 5.251 -10.254 1.00 0.00 O ATOM 424 CB CYS B 28 -2.149 8.222 -8.842 1.00 0.00 C ATOM 425 SG CYS B 28 -1.683 9.284 -7.452 1.00 0.00 S ATOM 0 H CYS B 28 0.255 6.392 -8.923 1.00 0.00 H new ATOM 0 HA CYS B 28 -2.423 6.430 -7.697 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -1.629 8.541 -9.745 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -3.217 8.314 -9.039 1.00 0.00 H new ATOM 430 N GLY B 29 -3.240 5.885 -10.276 1.00 0.00 N ATOM 431 CA GLY B 29 -3.503 5.051 -11.482 1.00 0.00 C ATOM 432 C GLY B 29 -3.016 3.627 -11.226 1.00 0.00 C ATOM 433 O GLY B 29 -3.116 3.113 -10.130 1.00 0.00 O ATOM 0 H GLY B 29 -4.041 6.406 -9.918 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -4.569 5.048 -11.711 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -2.992 5.472 -12.348 1.00 0.00 H new ATOM 437 N SER B 30 -2.491 2.985 -12.229 1.00 0.00 N ATOM 438 CA SER B 30 -1.999 1.592 -12.042 1.00 0.00 C ATOM 439 C SER B 30 -0.643 1.611 -11.329 1.00 0.00 C ATOM 440 O SER B 30 -0.233 0.629 -10.744 1.00 0.00 O ATOM 441 CB SER B 30 -1.859 0.906 -13.403 1.00 0.00 C ATOM 442 OG SER B 30 -2.952 1.281 -14.231 1.00 0.00 O ATOM 0 H SER B 30 -2.381 3.363 -13.170 1.00 0.00 H new ATOM 0 HA SER B 30 -2.714 1.039 -11.434 1.00 0.00 H new ATOM 0 HB2 SER B 30 -0.917 1.191 -13.872 1.00 0.00 H new ATOM 0 HB3 SER B 30 -1.837 -0.177 -13.277 1.00 0.00 H new ATOM 0 HG SER B 30 -2.865 0.845 -15.104 1.00 0.00 H new ATOM 448 N ASP B 31 0.054 2.719 -11.361 1.00 0.00 N ATOM 449 CA ASP B 31 1.380 2.787 -10.667 1.00 0.00 C ATOM 450 C ASP B 31 1.229 2.206 -9.263 1.00 0.00 C ATOM 451 O ASP B 31 1.870 1.241 -8.898 1.00 0.00 O ATOM 452 CB ASP B 31 1.834 4.246 -10.558 1.00 0.00 C ATOM 453 CG ASP B 31 1.795 4.900 -11.940 1.00 0.00 C ATOM 454 OD1 ASP B 31 1.024 5.830 -12.112 1.00 0.00 O ATOM 455 OD2 ASP B 31 2.536 4.460 -12.803 1.00 0.00 O ATOM 0 H ASP B 31 -0.234 3.576 -11.834 1.00 0.00 H new ATOM 0 HA ASP B 31 2.119 2.221 -11.234 1.00 0.00 H new ATOM 0 HB2 ASP B 31 1.186 4.789 -9.869 1.00 0.00 H new ATOM 0 HB3 ASP B 31 2.844 4.294 -10.150 1.00 0.00 H new ATOM 460 N LEU B 32 0.363 2.786 -8.489 1.00 0.00 N ATOM 461 CA LEU B 32 0.116 2.289 -7.111 1.00 0.00 C ATOM 462 C LEU B 32 -0.104 0.775 -7.159 1.00 0.00 C ATOM 463 O LEU B 32 0.568 0.019 -6.488 1.00 0.00 O ATOM 464 CB LEU B 32 -1.136 2.994 -6.587 1.00 0.00 C ATOM 465 CG LEU B 32 -1.609 2.373 -5.276 1.00 0.00 C ATOM 466 CD1 LEU B 32 -0.464 2.367 -4.259 1.00 0.00 C ATOM 467 CD2 LEU B 32 -2.771 3.209 -4.745 1.00 0.00 C ATOM 0 H LEU B 32 -0.194 3.597 -8.756 1.00 0.00 H new ATOM 0 HA LEU B 32 0.962 2.495 -6.456 1.00 0.00 H new ATOM 0 HB2 LEU B 32 -0.924 4.053 -6.436 1.00 0.00 H new ATOM 0 HB3 LEU B 32 -1.931 2.931 -7.330 1.00 0.00 H new ATOM 0 HG LEU B 32 -1.930 1.344 -5.441 1.00 0.00 H new ATOM 0 HD11 LEU B 32 -0.809 1.922 -3.325 1.00 0.00 H new ATOM 0 HD12 LEU B 32 0.369 1.785 -4.652 1.00 0.00 H new ATOM 0 HD13 LEU B 32 -0.136 3.390 -4.074 1.00 0.00 H new ATOM 0 HD21 LEU B 32 -3.126 2.783 -3.807 1.00 0.00 H new ATOM 0 HD22 LEU B 32 -2.435 4.232 -4.575 1.00 0.00 H new ATOM 0 HD23 LEU B 32 -3.582 3.209 -5.473 1.00 0.00 H new ATOM 479 N VAL B 33 -1.034 0.328 -7.958 1.00 0.00 N ATOM 480 CA VAL B 33 -1.285 -1.136 -8.056 1.00 0.00 C ATOM 481 C VAL B 33 0.022 -1.848 -8.352 1.00 0.00 C ATOM 482 O VAL B 33 0.448 -2.726 -7.628 1.00 0.00 O ATOM 483 CB VAL B 33 -2.247 -1.423 -9.214 1.00 0.00 C ATOM 484 CG1 VAL B 33 -2.217 -2.924 -9.559 1.00 0.00 C ATOM 485 CG2 VAL B 33 -3.657 -1.014 -8.810 1.00 0.00 C ATOM 0 H VAL B 33 -1.629 0.912 -8.545 1.00 0.00 H new ATOM 0 HA VAL B 33 -1.713 -1.484 -7.116 1.00 0.00 H new ATOM 0 HB VAL B 33 -1.940 -0.853 -10.091 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -2.903 -3.122 -10.383 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -1.207 -3.210 -9.851 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -2.520 -3.504 -8.687 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -4.344 -1.217 -9.632 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -3.963 -1.583 -7.932 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -3.674 0.051 -8.577 1.00 0.00 H new ATOM 495 N GLU B 34 0.630 -1.490 -9.448 1.00 0.00 N ATOM 496 CA GLU B 34 1.894 -2.141 -9.869 1.00 0.00 C ATOM 497 C GLU B 34 2.781 -2.352 -8.641 1.00 0.00 C ATOM 498 O GLU B 34 3.379 -3.393 -8.467 1.00 0.00 O ATOM 499 CB GLU B 34 2.592 -1.240 -10.911 1.00 0.00 C ATOM 500 CG GLU B 34 2.718 -1.964 -12.258 1.00 0.00 C ATOM 501 CD GLU B 34 3.392 -1.041 -13.275 1.00 0.00 C ATOM 502 OE1 GLU B 34 2.721 -0.629 -14.208 1.00 0.00 O ATOM 503 OE2 GLU B 34 4.567 -0.760 -13.104 1.00 0.00 O ATOM 0 H GLU B 34 0.296 -0.761 -10.078 1.00 0.00 H new ATOM 0 HA GLU B 34 1.697 -3.113 -10.322 1.00 0.00 H new ATOM 0 HB2 GLU B 34 2.025 -0.318 -11.040 1.00 0.00 H new ATOM 0 HB3 GLU B 34 3.581 -0.958 -10.550 1.00 0.00 H new ATOM 0 HG2 GLU B 34 3.301 -2.877 -12.138 1.00 0.00 H new ATOM 0 HG3 GLU B 34 1.732 -2.260 -12.617 1.00 0.00 H new ATOM 510 N ALA B 35 2.839 -1.381 -7.778 1.00 0.00 N ATOM 511 CA ALA B 35 3.656 -1.542 -6.556 1.00 0.00 C ATOM 512 C ALA B 35 3.147 -2.770 -5.805 1.00 0.00 C ATOM 513 O ALA B 35 3.859 -3.726 -5.623 1.00 0.00 O ATOM 514 CB ALA B 35 3.524 -0.284 -5.692 1.00 0.00 C ATOM 0 H ALA B 35 2.357 -0.487 -7.868 1.00 0.00 H new ATOM 0 HA ALA B 35 4.709 -1.678 -6.805 1.00 0.00 H new ATOM 0 HB1 ALA B 35 4.125 -0.398 -4.790 1.00 0.00 H new ATOM 0 HB2 ALA B 35 3.874 0.582 -6.254 1.00 0.00 H new ATOM 0 HB3 ALA B 35 2.479 -0.140 -5.417 1.00 0.00 H new ATOM 520 N LEU B 36 1.911 -2.776 -5.397 1.00 0.00 N ATOM 521 CA LEU B 36 1.389 -3.979 -4.694 1.00 0.00 C ATOM 522 C LEU B 36 1.691 -5.202 -5.548 1.00 0.00 C ATOM 523 O LEU B 36 2.179 -6.206 -5.069 1.00 0.00 O ATOM 524 CB LEU B 36 -0.122 -3.865 -4.513 1.00 0.00 C ATOM 525 CG LEU B 36 -0.454 -2.745 -3.516 1.00 0.00 C ATOM 526 CD1 LEU B 36 -1.880 -2.268 -3.761 1.00 0.00 C ATOM 527 CD2 LEU B 36 -0.356 -3.270 -2.082 1.00 0.00 C ATOM 0 H LEU B 36 1.247 -2.011 -5.517 1.00 0.00 H new ATOM 0 HA LEU B 36 1.861 -4.064 -3.715 1.00 0.00 H new ATOM 0 HB2 LEU B 36 -0.596 -3.660 -5.473 1.00 0.00 H new ATOM 0 HB3 LEU B 36 -0.525 -4.812 -4.155 1.00 0.00 H new ATOM 0 HG LEU B 36 0.253 -1.927 -3.653 1.00 0.00 H new ATOM 0 HD11 LEU B 36 -2.124 -1.472 -3.057 1.00 0.00 H new ATOM 0 HD12 LEU B 36 -1.967 -1.890 -4.780 1.00 0.00 H new ATOM 0 HD13 LEU B 36 -2.571 -3.100 -3.622 1.00 0.00 H new ATOM 0 HD21 LEU B 36 -0.593 -2.467 -1.384 1.00 0.00 H new ATOM 0 HD22 LEU B 36 -1.061 -4.090 -1.946 1.00 0.00 H new ATOM 0 HD23 LEU B 36 0.656 -3.627 -1.894 1.00 0.00 H new ATOM 539 N TYR B 37 1.424 -5.118 -6.820 1.00 0.00 N ATOM 540 CA TYR B 37 1.722 -6.267 -7.705 1.00 0.00 C ATOM 541 C TYR B 37 3.205 -6.601 -7.536 1.00 0.00 C ATOM 542 O TYR B 37 3.637 -7.719 -7.728 1.00 0.00 O ATOM 543 CB TYR B 37 1.417 -5.876 -9.153 1.00 0.00 C ATOM 544 CG TYR B 37 1.403 -7.111 -10.020 1.00 0.00 C ATOM 545 CD1 TYR B 37 0.185 -7.691 -10.396 1.00 0.00 C ATOM 546 CD2 TYR B 37 2.610 -7.678 -10.447 1.00 0.00 C ATOM 547 CE1 TYR B 37 0.175 -8.837 -11.199 1.00 0.00 C ATOM 548 CE2 TYR B 37 2.599 -8.824 -11.251 1.00 0.00 C ATOM 549 CZ TYR B 37 1.382 -9.403 -11.627 1.00 0.00 C ATOM 550 OH TYR B 37 1.371 -10.533 -12.419 1.00 0.00 O ATOM 0 H TYR B 37 1.014 -4.305 -7.280 1.00 0.00 H new ATOM 0 HA TYR B 37 1.114 -7.135 -7.451 1.00 0.00 H new ATOM 0 HB2 TYR B 37 0.453 -5.370 -9.208 1.00 0.00 H new ATOM 0 HB3 TYR B 37 2.167 -5.173 -9.516 1.00 0.00 H new ATOM 0 HD1 TYR B 37 -0.746 -7.254 -10.066 1.00 0.00 H new ATOM 0 HD2 TYR B 37 3.549 -7.231 -10.156 1.00 0.00 H new ATOM 0 HE1 TYR B 37 -0.764 -9.285 -11.489 1.00 0.00 H new ATOM 0 HE2 TYR B 37 3.530 -9.261 -11.581 1.00 0.00 H new ATOM 0 HH TYR B 37 2.292 -10.795 -12.628 1.00 0.00 H new ATOM 560 N LEU B 38 3.977 -5.620 -7.149 1.00 0.00 N ATOM 561 CA LEU B 38 5.430 -5.824 -6.921 1.00 0.00 C ATOM 562 C LEU B 38 5.628 -6.346 -5.488 1.00 0.00 C ATOM 563 O LEU B 38 6.085 -7.449 -5.266 1.00 0.00 O ATOM 564 CB LEU B 38 6.112 -4.457 -7.094 1.00 0.00 C ATOM 565 CG LEU B 38 7.567 -4.607 -7.545 1.00 0.00 C ATOM 566 CD1 LEU B 38 7.630 -4.791 -9.063 1.00 0.00 C ATOM 567 CD2 LEU B 38 8.320 -3.328 -7.172 1.00 0.00 C ATOM 0 H LEU B 38 3.651 -4.669 -6.979 1.00 0.00 H new ATOM 0 HA LEU B 38 5.856 -6.545 -7.619 1.00 0.00 H new ATOM 0 HB2 LEU B 38 5.562 -3.866 -7.826 1.00 0.00 H new ATOM 0 HB3 LEU B 38 6.077 -3.910 -6.152 1.00 0.00 H new ATOM 0 HG LEU B 38 8.013 -5.476 -7.061 1.00 0.00 H new ATOM 0 HD11 LEU B 38 8.669 -4.897 -9.374 1.00 0.00 H new ATOM 0 HD12 LEU B 38 7.074 -5.685 -9.344 1.00 0.00 H new ATOM 0 HD13 LEU B 38 7.191 -3.922 -9.553 1.00 0.00 H new ATOM 0 HD21 LEU B 38 9.361 -3.414 -7.485 1.00 0.00 H new ATOM 0 HD22 LEU B 38 7.860 -2.476 -7.672 1.00 0.00 H new ATOM 0 HD23 LEU B 38 8.277 -3.182 -6.093 1.00 0.00 H new ATOM 579 N VAL B 39 5.266 -5.542 -4.523 1.00 0.00 N ATOM 580 CA VAL B 39 5.395 -5.935 -3.091 1.00 0.00 C ATOM 581 C VAL B 39 4.700 -7.274 -2.852 1.00 0.00 C ATOM 582 O VAL B 39 5.286 -8.216 -2.357 1.00 0.00 O ATOM 583 CB VAL B 39 4.709 -4.863 -2.234 1.00 0.00 C ATOM 584 CG1 VAL B 39 4.910 -5.139 -0.750 1.00 0.00 C ATOM 585 CG2 VAL B 39 5.297 -3.501 -2.553 1.00 0.00 C ATOM 0 H VAL B 39 4.878 -4.610 -4.672 1.00 0.00 H new ATOM 0 HA VAL B 39 6.449 -6.026 -2.829 1.00 0.00 H new ATOM 0 HB VAL B 39 3.643 -4.882 -2.461 1.00 0.00 H new ATOM 0 HG11 VAL B 39 4.414 -4.364 -0.165 1.00 0.00 H new ATOM 0 HG12 VAL B 39 4.485 -6.111 -0.500 1.00 0.00 H new ATOM 0 HG13 VAL B 39 5.976 -5.140 -0.521 1.00 0.00 H new ATOM 0 HG21 VAL B 39 4.808 -2.742 -1.943 1.00 0.00 H new ATOM 0 HG22 VAL B 39 6.366 -3.507 -2.338 1.00 0.00 H new ATOM 0 HG23 VAL B 39 5.141 -3.275 -3.608 1.00 0.00 H new ATOM 595 N CYS B 40 3.443 -7.345 -3.173 1.00 0.00 N ATOM 596 CA CYS B 40 2.677 -8.597 -2.940 1.00 0.00 C ATOM 597 C CYS B 40 3.109 -9.687 -3.927 1.00 0.00 C ATOM 598 O CYS B 40 3.067 -10.860 -3.622 1.00 0.00 O ATOM 599 CB CYS B 40 1.180 -8.284 -3.101 1.00 0.00 C ATOM 600 SG CYS B 40 0.195 -9.331 -2.000 1.00 0.00 S ATOM 0 H CYS B 40 2.908 -6.583 -3.590 1.00 0.00 H new ATOM 0 HA CYS B 40 2.873 -8.969 -1.934 1.00 0.00 H new ATOM 0 HB2 CYS B 40 0.995 -7.234 -2.876 1.00 0.00 H new ATOM 0 HB3 CYS B 40 0.877 -8.447 -4.135 1.00 0.00 H new ATOM 605 N GLY B 41 3.528 -9.324 -5.104 1.00 0.00 N ATOM 606 CA GLY B 41 3.953 -10.366 -6.082 1.00 0.00 C ATOM 607 C GLY B 41 2.886 -11.466 -6.154 1.00 0.00 C ATOM 608 O GLY B 41 1.745 -11.216 -6.486 1.00 0.00 O ATOM 0 H GLY B 41 3.595 -8.360 -5.432 1.00 0.00 H new ATOM 0 HA2 GLY B 41 4.097 -9.919 -7.066 1.00 0.00 H new ATOM 0 HA3 GLY B 41 4.910 -10.792 -5.782 1.00 0.00 H new ATOM 612 N GLU B 42 3.253 -12.683 -5.852 1.00 0.00 N ATOM 613 CA GLU B 42 2.266 -13.805 -5.908 1.00 0.00 C ATOM 614 C GLU B 42 1.459 -13.892 -4.605 1.00 0.00 C ATOM 615 O GLU B 42 0.469 -14.594 -4.531 1.00 0.00 O ATOM 616 CB GLU B 42 3.005 -15.128 -6.137 1.00 0.00 C ATOM 617 CG GLU B 42 4.133 -15.293 -5.105 1.00 0.00 C ATOM 618 CD GLU B 42 5.378 -14.527 -5.562 1.00 0.00 C ATOM 619 OE1 GLU B 42 5.788 -13.624 -4.853 1.00 0.00 O ATOM 620 OE2 GLU B 42 5.900 -14.859 -6.614 1.00 0.00 O ATOM 0 H GLU B 42 4.195 -12.951 -5.568 1.00 0.00 H new ATOM 0 HA GLU B 42 1.577 -13.616 -6.731 1.00 0.00 H new ATOM 0 HB2 GLU B 42 2.306 -15.961 -6.059 1.00 0.00 H new ATOM 0 HB3 GLU B 42 3.419 -15.152 -7.145 1.00 0.00 H new ATOM 0 HG2 GLU B 42 3.805 -14.923 -4.133 1.00 0.00 H new ATOM 0 HG3 GLU B 42 4.371 -16.349 -4.980 1.00 0.00 H new ATOM 627 N ARG B 43 1.871 -13.206 -3.575 1.00 0.00 N ATOM 628 CA ARG B 43 1.117 -13.284 -2.285 1.00 0.00 C ATOM 629 C ARG B 43 -0.352 -12.929 -2.516 1.00 0.00 C ATOM 630 O ARG B 43 -1.236 -13.454 -1.868 1.00 0.00 O ATOM 631 CB ARG B 43 1.714 -12.313 -1.261 1.00 0.00 C ATOM 632 CG ARG B 43 3.054 -12.840 -0.747 1.00 0.00 C ATOM 633 CD ARG B 43 3.593 -11.889 0.327 1.00 0.00 C ATOM 634 NE ARG B 43 5.054 -12.117 0.504 1.00 0.00 N ATOM 635 CZ ARG B 43 5.738 -11.365 1.323 1.00 0.00 C ATOM 636 NH1 ARG B 43 7.018 -11.565 1.479 1.00 0.00 N ATOM 637 NH2 ARG B 43 5.142 -10.411 1.985 1.00 0.00 N ATOM 0 H ARG B 43 2.690 -12.598 -3.567 1.00 0.00 H new ATOM 0 HA ARG B 43 1.192 -14.302 -1.902 1.00 0.00 H new ATOM 0 HB2 ARG B 43 1.852 -11.333 -1.717 1.00 0.00 H new ATOM 0 HB3 ARG B 43 1.023 -12.183 -0.428 1.00 0.00 H new ATOM 0 HG2 ARG B 43 2.930 -13.841 -0.334 1.00 0.00 H new ATOM 0 HG3 ARG B 43 3.766 -12.920 -1.569 1.00 0.00 H new ATOM 0 HD2 ARG B 43 3.408 -10.854 0.038 1.00 0.00 H new ATOM 0 HD3 ARG B 43 3.071 -12.055 1.270 1.00 0.00 H new ATOM 0 HE ARG B 43 5.520 -12.861 -0.015 1.00 0.00 H new ATOM 0 HH11 ARG B 43 7.485 -12.309 0.961 1.00 0.00 H new ATOM 0 HH12 ARG B 43 7.552 -10.977 2.119 1.00 0.00 H new ATOM 0 HH21 ARG B 43 4.142 -10.253 1.862 1.00 0.00 H new ATOM 0 HH22 ARG B 43 5.676 -9.823 2.625 1.00 0.00 H new ATOM 651 N GLY B 44 -0.621 -12.043 -3.432 1.00 0.00 N ATOM 652 CA GLY B 44 -2.039 -11.648 -3.709 1.00 0.00 C ATOM 653 C GLY B 44 -2.405 -10.419 -2.868 1.00 0.00 C ATOM 654 O GLY B 44 -2.245 -10.417 -1.669 1.00 0.00 O ATOM 0 H GLY B 44 0.078 -11.571 -4.005 1.00 0.00 H new ATOM 0 HA2 GLY B 44 -2.165 -11.426 -4.769 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -2.710 -12.475 -3.474 1.00 0.00 H new ATOM 658 N TYR B 45 -2.904 -9.373 -3.487 1.00 0.00 N ATOM 659 CA TYR B 45 -3.293 -8.145 -2.722 1.00 0.00 C ATOM 660 C TYR B 45 -4.721 -7.768 -3.094 1.00 0.00 C ATOM 661 O TYR B 45 -5.313 -8.350 -3.981 1.00 0.00 O ATOM 662 CB TYR B 45 -2.353 -6.984 -3.077 1.00 0.00 C ATOM 663 CG TYR B 45 -2.496 -6.652 -4.538 1.00 0.00 C ATOM 664 CD1 TYR B 45 -3.286 -5.574 -4.944 1.00 0.00 C ATOM 665 CD2 TYR B 45 -1.824 -7.424 -5.485 1.00 0.00 C ATOM 666 CE1 TYR B 45 -3.405 -5.269 -6.302 1.00 0.00 C ATOM 667 CE2 TYR B 45 -1.942 -7.123 -6.846 1.00 0.00 C ATOM 668 CZ TYR B 45 -2.734 -6.045 -7.256 1.00 0.00 C ATOM 669 OH TYR B 45 -2.853 -5.747 -8.598 1.00 0.00 O ATOM 0 H TYR B 45 -3.059 -9.318 -4.494 1.00 0.00 H new ATOM 0 HA TYR B 45 -3.222 -8.345 -1.653 1.00 0.00 H new ATOM 0 HB2 TYR B 45 -2.591 -6.111 -2.470 1.00 0.00 H new ATOM 0 HB3 TYR B 45 -1.321 -7.256 -2.854 1.00 0.00 H new ATOM 0 HD1 TYR B 45 -3.804 -4.977 -4.209 1.00 0.00 H new ATOM 0 HD2 TYR B 45 -1.212 -8.255 -5.167 1.00 0.00 H new ATOM 0 HE1 TYR B 45 -4.014 -4.435 -6.617 1.00 0.00 H new ATOM 0 HE2 TYR B 45 -1.422 -7.722 -7.579 1.00 0.00 H new ATOM 0 HH TYR B 45 -2.323 -6.383 -9.123 1.00 0.00 H new ATOM 679 N PHE B 46 -5.281 -6.800 -2.416 1.00 0.00 N ATOM 680 CA PHE B 46 -6.684 -6.371 -2.712 1.00 0.00 C ATOM 681 C PHE B 46 -6.709 -4.869 -2.986 1.00 0.00 C ATOM 682 O PHE B 46 -6.354 -4.067 -2.145 1.00 0.00 O ATOM 683 CB PHE B 46 -7.573 -6.685 -1.507 1.00 0.00 C ATOM 684 CG PHE B 46 -7.189 -8.030 -0.936 1.00 0.00 C ATOM 685 CD1 PHE B 46 -6.218 -8.112 0.070 1.00 0.00 C ATOM 686 CD2 PHE B 46 -7.802 -9.195 -1.413 1.00 0.00 C ATOM 687 CE1 PHE B 46 -5.860 -9.359 0.598 1.00 0.00 C ATOM 688 CE2 PHE B 46 -7.445 -10.441 -0.884 1.00 0.00 C ATOM 689 CZ PHE B 46 -6.473 -10.523 0.121 1.00 0.00 C ATOM 0 H PHE B 46 -4.824 -6.284 -1.664 1.00 0.00 H new ATOM 0 HA PHE B 46 -7.053 -6.905 -3.587 1.00 0.00 H new ATOM 0 HB2 PHE B 46 -7.462 -5.911 -0.748 1.00 0.00 H new ATOM 0 HB3 PHE B 46 -8.621 -6.691 -1.806 1.00 0.00 H new ATOM 0 HD1 PHE B 46 -5.745 -7.214 0.439 1.00 0.00 H new ATOM 0 HD2 PHE B 46 -8.550 -9.132 -2.189 1.00 0.00 H new ATOM 0 HE1 PHE B 46 -5.111 -9.422 1.373 1.00 0.00 H new ATOM 0 HE2 PHE B 46 -7.919 -11.339 -1.251 1.00 0.00 H new ATOM 0 HZ PHE B 46 -6.197 -11.485 0.528 1.00 0.00 H new ATOM 699 N TYR B 47 -7.137 -4.488 -4.161 1.00 0.00 N ATOM 700 CA TYR B 47 -7.207 -3.038 -4.521 1.00 0.00 C ATOM 701 C TYR B 47 -8.598 -2.728 -5.081 1.00 0.00 C ATOM 702 O TYR B 47 -8.939 -3.137 -6.172 1.00 0.00 O ATOM 703 CB TYR B 47 -6.154 -2.725 -5.584 1.00 0.00 C ATOM 704 CG TYR B 47 -6.202 -1.253 -5.910 1.00 0.00 C ATOM 705 CD1 TYR B 47 -5.544 -0.335 -5.085 1.00 0.00 C ATOM 706 CD2 TYR B 47 -6.911 -0.806 -7.030 1.00 0.00 C ATOM 707 CE1 TYR B 47 -5.593 1.029 -5.380 1.00 0.00 C ATOM 708 CE2 TYR B 47 -6.959 0.561 -7.327 1.00 0.00 C ATOM 709 CZ TYR B 47 -6.300 1.479 -6.502 1.00 0.00 C ATOM 710 OH TYR B 47 -6.348 2.828 -6.792 1.00 0.00 O ATOM 0 H TYR B 47 -7.445 -5.126 -4.895 1.00 0.00 H new ATOM 0 HA TYR B 47 -7.020 -2.431 -3.635 1.00 0.00 H new ATOM 0 HB2 TYR B 47 -5.163 -2.998 -5.222 1.00 0.00 H new ATOM 0 HB3 TYR B 47 -6.339 -3.315 -6.482 1.00 0.00 H new ATOM 0 HD1 TYR B 47 -4.998 -0.681 -4.220 1.00 0.00 H new ATOM 0 HD2 TYR B 47 -7.421 -1.515 -7.665 1.00 0.00 H new ATOM 0 HE1 TYR B 47 -5.085 1.738 -4.742 1.00 0.00 H new ATOM 0 HE2 TYR B 47 -7.504 0.907 -8.193 1.00 0.00 H new ATOM 0 HH TYR B 47 -6.878 2.969 -7.604 1.00 0.00 H new