USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 347 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 44 THR OG1 : rot -150:sc= 0.543 USER MOD Set 1.2: A 58 THR OG1 : rot -69:sc= 1.22 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.0046) USER MOD Single : A 10 CYS SG : rot 180:sc= -1.88 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 165:sc= -1.99! (180deg=-3.01!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 133:sc= -2.08! (180deg=-4.81!) USER MOD Single : A 39 LYS NZ :NH3+ -106:sc= -0.439 (180deg=-2.36!) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N HIS A 9 -8.860 0.029 -0.544 1.00 0.00 N ATOM 74 CA HIS A 9 -8.190 -0.450 0.659 1.00 0.00 C ATOM 75 C HIS A 9 -7.038 -1.385 0.304 1.00 0.00 C ATOM 76 O HIS A 9 -7.201 -2.315 -0.486 1.00 0.00 O ATOM 77 CB HIS A 9 -9.185 -1.171 1.569 1.00 0.00 C ATOM 78 CG HIS A 9 -10.302 -0.295 2.047 1.00 0.00 C ATOM 79 ND1 HIS A 9 -11.631 -0.648 1.944 1.00 0.00 N ATOM 80 CD2 HIS A 9 -10.282 0.923 2.636 1.00 0.00 C ATOM 81 CE1 HIS A 9 -12.381 0.317 2.447 1.00 0.00 C ATOM 82 NE2 HIS A 9 -11.586 1.282 2.874 1.00 0.00 N ATOM 0 HA HIS A 9 -7.785 0.413 1.187 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -9.605 -2.022 1.032 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -8.652 -1.570 2.432 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -9.404 1.505 2.875 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -13.460 0.317 2.500 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -11.891 2.152 3.310 1.00 0.00 H new ATOM 91 N CYS A 10 -5.874 -1.131 0.892 1.00 0.00 N ATOM 92 CA CYS A 10 -4.693 -1.949 0.636 1.00 0.00 C ATOM 93 C CYS A 10 -3.886 -2.153 1.914 1.00 0.00 C ATOM 94 O CYS A 10 -4.015 -1.390 2.871 1.00 0.00 O ATOM 95 CB CYS A 10 -3.819 -1.298 -0.437 1.00 0.00 C ATOM 96 SG CYS A 10 -2.988 0.213 0.106 1.00 0.00 S ATOM 0 H CYS A 10 -5.723 -0.366 1.549 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.026 -2.924 0.280 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.067 -2.016 -0.763 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.438 -1.068 -1.304 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.271 0.688 -0.869 1.00 0.00 H new ATOM 102 N VAL A 11 -3.053 -3.189 1.922 1.00 0.00 N ATOM 103 CA VAL A 11 -2.224 -3.494 3.082 1.00 0.00 C ATOM 104 C VAL A 11 -0.790 -3.802 2.668 1.00 0.00 C ATOM 105 O VAL A 11 -0.555 -4.496 1.679 1.00 0.00 O ATOM 106 CB VAL A 11 -2.786 -4.690 3.875 1.00 0.00 C ATOM 107 CG1 VAL A 11 -4.144 -4.346 4.468 1.00 0.00 C ATOM 108 CG2 VAL A 11 -2.880 -5.921 2.986 1.00 0.00 C ATOM 0 H VAL A 11 -2.934 -3.831 1.138 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.233 -2.609 3.718 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.104 -4.913 4.695 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.525 -5.202 5.024 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.042 -3.493 5.139 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.838 -4.096 3.666 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.279 -6.756 3.562 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.541 -5.712 2.144 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.888 -6.178 2.614 1.00 0.00 H new ATOM 118 N ALA A 12 0.165 -3.283 3.431 1.00 0.00 N ATOM 119 CA ALA A 12 1.577 -3.505 3.145 1.00 0.00 C ATOM 120 C ALA A 12 1.900 -4.994 3.096 1.00 0.00 C ATOM 121 O ALA A 12 1.578 -5.739 4.022 1.00 0.00 O ATOM 122 CB ALA A 12 2.443 -2.808 4.185 1.00 0.00 C ATOM 0 H ALA A 12 -0.013 -2.705 4.253 1.00 0.00 H new ATOM 0 HA ALA A 12 1.794 -3.081 2.165 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.495 -2.983 3.959 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.241 -1.737 4.168 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.214 -3.205 5.174 1.00 0.00 H new ATOM 128 N ILE A 13 2.537 -5.422 2.011 1.00 0.00 N ATOM 129 CA ILE A 13 2.903 -6.822 1.843 1.00 0.00 C ATOM 130 C ILE A 13 4.227 -7.131 2.534 1.00 0.00 C ATOM 131 O ILE A 13 4.362 -8.149 3.213 1.00 0.00 O ATOM 132 CB ILE A 13 3.014 -7.201 0.355 1.00 0.00 C ATOM 133 CG1 ILE A 13 1.813 -6.658 -0.422 1.00 0.00 C ATOM 134 CG2 ILE A 13 3.114 -8.711 0.198 1.00 0.00 C ATOM 135 CD1 ILE A 13 1.953 -6.791 -1.923 1.00 0.00 C ATOM 0 H ILE A 13 2.810 -4.819 1.235 1.00 0.00 H new ATOM 0 HA ILE A 13 2.109 -7.412 2.302 1.00 0.00 H new ATOM 0 HB ILE A 13 3.920 -6.753 -0.052 1.00 0.00 H new ATOM 0 HG12 ILE A 13 0.915 -7.185 -0.101 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.673 -5.607 -0.170 1.00 0.00 H new ATOM 0 HG21 ILE A 13 3.192 -8.962 -0.860 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.998 -9.074 0.723 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.224 -9.180 0.618 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.065 -6.386 -2.409 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.832 -6.240 -2.257 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.062 -7.843 -2.186 1.00 0.00 H new ATOM 147 N TYR A 14 5.201 -6.245 2.358 1.00 0.00 N ATOM 148 CA TYR A 14 6.515 -6.422 2.964 1.00 0.00 C ATOM 149 C TYR A 14 6.969 -5.145 3.664 1.00 0.00 C ATOM 150 O TYR A 14 6.642 -4.038 3.236 1.00 0.00 O ATOM 151 CB TYR A 14 7.539 -6.826 1.902 1.00 0.00 C ATOM 152 CG TYR A 14 7.023 -7.857 0.924 1.00 0.00 C ATOM 153 CD1 TYR A 14 6.895 -9.191 1.292 1.00 0.00 C ATOM 154 CD2 TYR A 14 6.661 -7.497 -0.369 1.00 0.00 C ATOM 155 CE1 TYR A 14 6.424 -10.136 0.402 1.00 0.00 C ATOM 156 CE2 TYR A 14 6.188 -8.436 -1.266 1.00 0.00 C ATOM 157 CZ TYR A 14 6.072 -9.754 -0.876 1.00 0.00 C ATOM 158 OH TYR A 14 5.602 -10.692 -1.766 1.00 0.00 O ATOM 0 H TYR A 14 5.105 -5.396 1.800 1.00 0.00 H new ATOM 0 HA TYR A 14 6.440 -7.215 3.708 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.848 -5.938 1.351 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.427 -7.219 2.397 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.169 -9.494 2.292 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.751 -6.466 -0.678 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.332 -11.169 0.705 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.911 -8.139 -2.267 1.00 0.00 H new ATOM 0 HH TYR A 14 5.398 -10.259 -2.621 1.00 0.00 H new ATOM 168 N HIS A 15 7.725 -5.308 4.745 1.00 0.00 N ATOM 169 CA HIS A 15 8.227 -4.169 5.506 1.00 0.00 C ATOM 170 C HIS A 15 8.931 -3.172 4.591 1.00 0.00 C ATOM 171 O HIS A 15 10.065 -3.398 4.167 1.00 0.00 O ATOM 172 CB HIS A 15 9.185 -4.641 6.600 1.00 0.00 C ATOM 173 CG HIS A 15 9.229 -3.734 7.790 1.00 0.00 C ATOM 174 ND1 HIS A 15 10.077 -2.650 7.880 1.00 0.00 N ATOM 175 CD2 HIS A 15 8.523 -3.752 8.945 1.00 0.00 C ATOM 176 CE1 HIS A 15 9.892 -2.042 9.038 1.00 0.00 C ATOM 177 NE2 HIS A 15 8.953 -2.691 9.703 1.00 0.00 N ATOM 0 H HIS A 15 8.003 -6.217 5.114 1.00 0.00 H new ATOM 0 HA HIS A 15 7.376 -3.671 5.970 1.00 0.00 H new ATOM 0 HB2 HIS A 15 8.889 -5.639 6.925 1.00 0.00 H new ATOM 0 HB3 HIS A 15 10.188 -4.726 6.181 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.763 -4.468 9.219 1.00 0.00 H new ATOM 0 HE1 HIS A 15 10.419 -1.164 9.382 1.00 0.00 H new ATOM 0 HE2 HIS A 15 8.604 -2.444 10.629 1.00 0.00 H new ATOM 186 N PHE A 16 8.253 -2.070 4.291 1.00 0.00 N ATOM 187 CA PHE A 16 8.813 -1.039 3.425 1.00 0.00 C ATOM 188 C PHE A 16 9.067 0.247 4.204 1.00 0.00 C ATOM 189 O PHE A 16 8.160 0.795 4.830 1.00 0.00 O ATOM 190 CB PHE A 16 7.870 -0.761 2.252 1.00 0.00 C ATOM 191 CG PHE A 16 8.328 0.365 1.369 1.00 0.00 C ATOM 192 CD1 PHE A 16 8.031 1.680 1.690 1.00 0.00 C ATOM 193 CD2 PHE A 16 9.057 0.108 0.219 1.00 0.00 C ATOM 194 CE1 PHE A 16 8.450 2.717 0.878 1.00 0.00 C ATOM 195 CE2 PHE A 16 9.479 1.141 -0.596 1.00 0.00 C ATOM 196 CZ PHE A 16 9.177 2.448 -0.265 1.00 0.00 C ATOM 0 H PHE A 16 7.314 -1.867 4.635 1.00 0.00 H new ATOM 0 HA PHE A 16 9.765 -1.402 3.039 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.772 -1.666 1.652 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.879 -0.528 2.640 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.466 1.897 2.584 1.00 0.00 H new ATOM 0 HD2 PHE A 16 9.298 -0.912 -0.043 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.209 3.737 1.137 1.00 0.00 H new ATOM 0 HE2 PHE A 16 10.044 0.927 -1.491 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.509 3.257 -0.899 1.00 0.00 H new ATOM 206 N GLU A 17 10.308 0.723 4.162 1.00 0.00 N ATOM 207 CA GLU A 17 10.682 1.944 4.866 1.00 0.00 C ATOM 208 C GLU A 17 10.637 3.147 3.928 1.00 0.00 C ATOM 209 O GLU A 17 11.091 3.076 2.787 1.00 0.00 O ATOM 210 CB GLU A 17 12.082 1.804 5.467 1.00 0.00 C ATOM 211 CG GLU A 17 13.161 1.518 4.437 1.00 0.00 C ATOM 212 CD GLU A 17 14.551 1.862 4.938 1.00 0.00 C ATOM 213 OE1 GLU A 17 14.654 2.603 5.938 1.00 0.00 O ATOM 214 OE2 GLU A 17 15.535 1.390 4.330 1.00 0.00 O ATOM 0 H GLU A 17 11.071 0.282 3.648 1.00 0.00 H new ATOM 0 HA GLU A 17 9.964 2.104 5.670 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.333 2.722 5.999 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.073 1.001 6.204 1.00 0.00 H new ATOM 0 HG2 GLU A 17 13.128 0.463 4.165 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.954 2.088 3.531 1.00 0.00 H new ATOM 286 N ILE A 24 6.768 6.796 2.616 1.00 0.00 N ATOM 287 CA ILE A 24 6.232 6.462 3.929 1.00 0.00 C ATOM 288 C ILE A 24 6.614 5.043 4.334 1.00 0.00 C ATOM 289 O ILE A 24 6.881 4.194 3.483 1.00 0.00 O ATOM 290 CB ILE A 24 4.698 6.598 3.963 1.00 0.00 C ATOM 291 CG1 ILE A 24 4.152 6.123 5.311 1.00 0.00 C ATOM 292 CG2 ILE A 24 4.071 5.809 2.823 1.00 0.00 C ATOM 293 CD1 ILE A 24 2.696 6.471 5.529 1.00 0.00 C ATOM 0 HA ILE A 24 6.667 7.169 4.636 1.00 0.00 H new ATOM 0 HB ILE A 24 4.438 7.649 3.837 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.274 5.042 5.383 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.747 6.565 6.111 1.00 0.00 H new ATOM 0 HG21 ILE A 24 2.987 5.915 2.860 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.440 6.190 1.871 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.336 4.756 2.920 1.00 0.00 H new ATOM 0 HD11 ILE A 24 2.376 6.104 6.504 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.571 7.553 5.490 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.090 6.007 4.750 1.00 0.00 H new ATOM 305 N SER A 25 6.637 4.791 5.639 1.00 0.00 N ATOM 306 CA SER A 25 6.989 3.474 6.158 1.00 0.00 C ATOM 307 C SER A 25 5.740 2.702 6.571 1.00 0.00 C ATOM 308 O SER A 25 4.798 3.272 7.121 1.00 0.00 O ATOM 309 CB SER A 25 7.937 3.609 7.351 1.00 0.00 C ATOM 310 OG SER A 25 7.320 4.311 8.416 1.00 0.00 O ATOM 0 H SER A 25 6.416 5.482 6.356 1.00 0.00 H new ATOM 0 HA SER A 25 7.492 2.920 5.365 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.241 2.619 7.692 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.842 4.132 7.043 1.00 0.00 H new ATOM 0 HG SER A 25 7.946 4.382 9.167 1.00 0.00 H new ATOM 316 N MET A 26 5.740 1.401 6.302 1.00 0.00 N ATOM 317 CA MET A 26 4.607 0.549 6.647 1.00 0.00 C ATOM 318 C MET A 26 5.083 -0.780 7.224 1.00 0.00 C ATOM 319 O MET A 26 6.210 -1.207 6.977 1.00 0.00 O ATOM 320 CB MET A 26 3.735 0.300 5.415 1.00 0.00 C ATOM 321 CG MET A 26 4.523 -0.134 4.190 1.00 0.00 C ATOM 322 SD MET A 26 3.533 -0.111 2.683 1.00 0.00 S ATOM 323 CE MET A 26 4.726 -0.702 1.485 1.00 0.00 C ATOM 0 H MET A 26 6.511 0.913 5.846 1.00 0.00 H new ATOM 0 HA MET A 26 4.015 1.063 7.404 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.996 -0.466 5.652 1.00 0.00 H new ATOM 0 HB3 MET A 26 3.185 1.211 5.179 1.00 0.00 H new ATOM 0 HG2 MET A 26 5.384 0.523 4.065 1.00 0.00 H new ATOM 0 HG3 MET A 26 4.911 -1.140 4.350 1.00 0.00 H new ATOM 0 HE1 MET A 26 4.209 -0.996 0.572 1.00 0.00 H new ATOM 0 HE2 MET A 26 5.439 0.091 1.259 1.00 0.00 H new ATOM 0 HE3 MET A 26 5.257 -1.561 1.894 1.00 0.00 H new ATOM 333 N ALA A 27 4.216 -1.430 7.994 1.00 0.00 N ATOM 334 CA ALA A 27 4.547 -2.711 8.604 1.00 0.00 C ATOM 335 C ALA A 27 3.958 -3.869 7.806 1.00 0.00 C ATOM 336 O ALA A 27 2.880 -3.748 7.224 1.00 0.00 O ATOM 337 CB ALA A 27 4.053 -2.754 10.043 1.00 0.00 C ATOM 0 H ALA A 27 3.279 -1.090 8.210 1.00 0.00 H new ATOM 0 HA ALA A 27 5.632 -2.817 8.600 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.307 -3.717 10.486 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.526 -1.955 10.614 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.971 -2.621 10.060 1.00 0.00 H new ATOM 343 N GLU A 28 4.672 -4.990 7.782 1.00 0.00 N ATOM 344 CA GLU A 28 4.219 -6.168 7.052 1.00 0.00 C ATOM 345 C GLU A 28 2.809 -6.565 7.481 1.00 0.00 C ATOM 346 O GLU A 28 2.606 -7.087 8.576 1.00 0.00 O ATOM 347 CB GLU A 28 5.181 -7.337 7.279 1.00 0.00 C ATOM 348 CG GLU A 28 5.103 -8.406 6.202 1.00 0.00 C ATOM 349 CD GLU A 28 6.108 -9.522 6.414 1.00 0.00 C ATOM 350 OE1 GLU A 28 7.240 -9.408 5.899 1.00 0.00 O ATOM 351 OE2 GLU A 28 5.762 -10.509 7.097 1.00 0.00 O ATOM 0 H GLU A 28 5.566 -5.107 8.259 1.00 0.00 H new ATOM 0 HA GLU A 28 4.201 -5.922 5.990 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.200 -6.954 7.326 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.966 -7.791 8.246 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.097 -8.826 6.185 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.274 -7.948 5.228 1.00 0.00 H new ATOM 358 N GLY A 29 1.838 -6.312 6.608 1.00 0.00 N ATOM 359 CA GLY A 29 0.460 -6.648 6.915 1.00 0.00 C ATOM 360 C GLY A 29 -0.249 -5.548 7.678 1.00 0.00 C ATOM 361 O GLY A 29 -1.081 -5.820 8.543 1.00 0.00 O ATOM 0 H GLY A 29 1.981 -5.881 5.695 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.077 -6.847 5.988 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.435 -7.567 7.501 1.00 0.00 H new ATOM 365 N GLU A 30 0.082 -4.300 7.359 1.00 0.00 N ATOM 366 CA GLU A 30 -0.529 -3.155 8.024 1.00 0.00 C ATOM 367 C GLU A 30 -1.590 -2.512 7.136 1.00 0.00 C ATOM 368 O GLU A 30 -1.410 -2.390 5.924 1.00 0.00 O ATOM 369 CB GLU A 30 0.539 -2.122 8.390 1.00 0.00 C ATOM 370 CG GLU A 30 0.044 -1.047 9.344 1.00 0.00 C ATOM 371 CD GLU A 30 0.225 -1.430 10.800 1.00 0.00 C ATOM 372 OE1 GLU A 30 1.371 -1.358 11.293 1.00 0.00 O ATOM 373 OE2 GLU A 30 -0.777 -1.802 11.446 1.00 0.00 O ATOM 0 H GLU A 30 0.769 -4.057 6.645 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.010 -3.510 8.935 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.388 -2.634 8.842 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.902 -1.648 7.478 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.579 -0.118 9.148 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.011 -0.854 9.152 1.00 0.00 H new ATOM 380 N ASP A 31 -2.697 -2.104 7.747 1.00 0.00 N ATOM 381 CA ASP A 31 -3.788 -1.474 7.014 1.00 0.00 C ATOM 382 C ASP A 31 -3.405 -0.064 6.576 1.00 0.00 C ATOM 383 O ASP A 31 -2.749 0.671 7.316 1.00 0.00 O ATOM 384 CB ASP A 31 -5.051 -1.429 7.875 1.00 0.00 C ATOM 385 CG ASP A 31 -5.668 -2.800 8.070 1.00 0.00 C ATOM 386 OD1 ASP A 31 -6.500 -3.200 7.229 1.00 0.00 O ATOM 387 OD2 ASP A 31 -5.321 -3.471 9.064 1.00 0.00 O ATOM 0 H ASP A 31 -2.862 -2.199 8.749 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.987 -2.070 6.124 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -4.809 -1.001 8.848 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -5.782 -0.768 7.409 1.00 0.00 H new ATOM 392 N LEU A 32 -3.817 0.308 5.369 1.00 0.00 N ATOM 393 CA LEU A 32 -3.517 1.631 4.832 1.00 0.00 C ATOM 394 C LEU A 32 -4.697 2.175 4.033 1.00 0.00 C ATOM 395 O LEU A 32 -5.506 1.413 3.504 1.00 0.00 O ATOM 396 CB LEU A 32 -2.271 1.572 3.946 1.00 0.00 C ATOM 397 CG LEU A 32 -1.059 0.852 4.539 1.00 0.00 C ATOM 398 CD1 LEU A 32 -0.128 0.377 3.435 1.00 0.00 C ATOM 399 CD2 LEU A 32 -0.320 1.763 5.508 1.00 0.00 C ATOM 0 H LEU A 32 -4.360 -0.288 4.744 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.329 2.302 5.670 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.538 1.081 3.010 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.977 2.592 3.698 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.411 -0.021 5.089 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.729 -0.133 3.876 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.662 -0.311 2.780 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.218 1.234 2.857 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.539 1.235 5.921 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.021 2.655 4.981 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.990 2.053 6.317 1.00 0.00 H new ATOM 411 N SER A 33 -4.788 3.498 3.949 1.00 0.00 N ATOM 412 CA SER A 33 -5.870 4.145 3.217 1.00 0.00 C ATOM 413 C SER A 33 -5.405 4.576 1.829 1.00 0.00 C ATOM 414 O SER A 33 -4.568 5.469 1.691 1.00 0.00 O ATOM 415 CB SER A 33 -6.387 5.358 3.994 1.00 0.00 C ATOM 416 OG SER A 33 -7.169 4.956 5.104 1.00 0.00 O ATOM 0 H SER A 33 -4.125 4.143 4.379 1.00 0.00 H new ATOM 0 HA SER A 33 -6.680 3.424 3.103 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.545 5.960 4.337 1.00 0.00 H new ATOM 0 HB3 SER A 33 -6.983 5.989 3.335 1.00 0.00 H new ATOM 0 HG SER A 33 -7.486 5.749 5.585 1.00 0.00 H new ATOM 422 N LEU A 34 -5.954 3.936 0.803 1.00 0.00 N ATOM 423 CA LEU A 34 -5.597 4.252 -0.576 1.00 0.00 C ATOM 424 C LEU A 34 -6.137 5.620 -0.978 1.00 0.00 C ATOM 425 O LEU A 34 -7.335 5.783 -1.209 1.00 0.00 O ATOM 426 CB LEU A 34 -6.138 3.179 -1.522 1.00 0.00 C ATOM 427 CG LEU A 34 -5.321 2.928 -2.790 1.00 0.00 C ATOM 428 CD1 LEU A 34 -5.042 4.237 -3.513 1.00 0.00 C ATOM 429 CD2 LEU A 34 -4.019 2.215 -2.453 1.00 0.00 C ATOM 0 H LEU A 34 -6.648 3.195 0.899 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.510 4.276 -0.648 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.213 2.242 -0.971 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -7.150 3.458 -1.815 1.00 0.00 H new ATOM 0 HG LEU A 34 -5.902 2.287 -3.453 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.460 4.039 -4.413 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.985 4.709 -3.788 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.481 4.903 -2.857 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.450 2.044 -3.367 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.433 2.831 -1.771 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.240 1.258 -1.979 1.00 0.00 H new ATOM 441 N MET A 35 -5.244 6.601 -1.063 1.00 0.00 N ATOM 442 CA MET A 35 -5.631 7.956 -1.442 1.00 0.00 C ATOM 443 C MET A 35 -5.434 8.179 -2.938 1.00 0.00 C ATOM 444 O MET A 35 -6.352 8.608 -3.636 1.00 0.00 O ATOM 445 CB MET A 35 -4.818 8.981 -0.650 1.00 0.00 C ATOM 446 CG MET A 35 -5.347 9.223 0.755 1.00 0.00 C ATOM 447 SD MET A 35 -6.797 10.294 0.776 1.00 0.00 S ATOM 448 CE MET A 35 -8.098 9.109 0.442 1.00 0.00 C ATOM 0 H MET A 35 -4.248 6.484 -0.875 1.00 0.00 H new ATOM 0 HA MET A 35 -6.688 8.084 -1.210 1.00 0.00 H new ATOM 0 HB2 MET A 35 -3.784 8.642 -0.587 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.811 9.925 -1.194 1.00 0.00 H new ATOM 0 HG2 MET A 35 -5.600 8.267 1.214 1.00 0.00 H new ATOM 0 HG3 MET A 35 -4.561 9.670 1.363 1.00 0.00 H new ATOM 0 HE1 MET A 35 -8.917 9.260 1.145 1.00 0.00 H new ATOM 0 HE2 MET A 35 -8.463 9.247 -0.576 1.00 0.00 H new ATOM 0 HE3 MET A 35 -7.706 8.098 0.553 1.00 0.00 H new ATOM 458 N GLU A 36 -4.232 7.886 -3.422 1.00 0.00 N ATOM 459 CA GLU A 36 -3.916 8.056 -4.836 1.00 0.00 C ATOM 460 C GLU A 36 -3.602 6.713 -5.489 1.00 0.00 C ATOM 461 O GLU A 36 -2.980 5.846 -4.878 1.00 0.00 O ATOM 462 CB GLU A 36 -2.730 9.008 -5.005 1.00 0.00 C ATOM 463 CG GLU A 36 -3.134 10.467 -5.139 1.00 0.00 C ATOM 464 CD GLU A 36 -3.208 11.177 -3.801 1.00 0.00 C ATOM 465 OE1 GLU A 36 -3.425 10.495 -2.778 1.00 0.00 O ATOM 466 OE2 GLU A 36 -3.049 12.415 -3.778 1.00 0.00 O ATOM 0 H GLU A 36 -3.461 7.530 -2.857 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.789 8.484 -5.328 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -2.065 8.901 -4.148 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -2.162 8.714 -5.888 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -2.418 10.981 -5.780 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -4.104 10.528 -5.632 1.00 0.00 H new ATOM 473 N GLU A 37 -4.039 6.551 -6.734 1.00 0.00 N ATOM 474 CA GLU A 37 -3.805 5.314 -7.470 1.00 0.00 C ATOM 475 C GLU A 37 -2.601 5.451 -8.397 1.00 0.00 C ATOM 476 O GLU A 37 -2.263 6.551 -8.834 1.00 0.00 O ATOM 477 CB GLU A 37 -5.046 4.935 -8.280 1.00 0.00 C ATOM 478 CG GLU A 37 -6.000 4.014 -7.538 1.00 0.00 C ATOM 479 CD GLU A 37 -5.445 2.613 -7.367 1.00 0.00 C ATOM 480 OE1 GLU A 37 -4.640 2.186 -8.221 1.00 0.00 O ATOM 481 OE2 GLU A 37 -5.814 1.945 -6.379 1.00 0.00 O ATOM 0 H GLU A 37 -4.556 7.260 -7.254 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.596 4.525 -6.747 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -5.577 5.844 -8.561 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.732 4.450 -9.204 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -6.218 4.437 -6.557 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -6.944 3.963 -8.080 1.00 0.00 H new ATOM 488 N ASP A 38 -1.959 4.327 -8.693 1.00 0.00 N ATOM 489 CA ASP A 38 -0.792 4.320 -9.568 1.00 0.00 C ATOM 490 C ASP A 38 -1.189 3.968 -10.999 1.00 0.00 C ATOM 491 O ASP A 38 -1.747 2.901 -11.255 1.00 0.00 O ATOM 492 CB ASP A 38 0.251 3.326 -9.056 1.00 0.00 C ATOM 493 CG ASP A 38 0.076 1.944 -9.653 1.00 0.00 C ATOM 494 OD1 ASP A 38 -0.945 1.291 -9.351 1.00 0.00 O ATOM 495 OD2 ASP A 38 0.960 1.515 -10.425 1.00 0.00 O ATOM 0 H ASP A 38 -2.227 3.408 -8.340 1.00 0.00 H new ATOM 0 HA ASP A 38 -0.360 5.321 -9.565 1.00 0.00 H new ATOM 0 HB2 ASP A 38 1.248 3.697 -9.292 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.184 3.261 -7.970 1.00 0.00 H new ATOM 500 N LYS A 39 -0.899 4.873 -11.927 1.00 0.00 N ATOM 501 CA LYS A 39 -1.224 4.659 -13.333 1.00 0.00 C ATOM 502 C LYS A 39 0.037 4.389 -14.148 1.00 0.00 C ATOM 503 O LYS A 39 0.746 5.315 -14.538 1.00 0.00 O ATOM 504 CB LYS A 39 -1.958 5.877 -13.898 1.00 0.00 C ATOM 505 CG LYS A 39 -3.411 5.968 -13.463 1.00 0.00 C ATOM 506 CD LYS A 39 -4.178 6.986 -14.290 1.00 0.00 C ATOM 507 CE LYS A 39 -3.777 8.409 -13.933 1.00 0.00 C ATOM 508 NZ LYS A 39 -2.536 8.829 -14.640 1.00 0.00 N ATOM 0 H LYS A 39 -0.439 5.762 -11.731 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.873 3.786 -13.402 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.437 6.782 -13.586 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.915 5.844 -14.987 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.883 4.990 -13.559 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.460 6.243 -12.409 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.993 6.810 -15.350 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.248 6.857 -14.128 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -4.589 9.090 -14.189 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -3.625 8.484 -12.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -1.742 8.843 -13.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -2.329 8.158 -15.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -2.669 9.780 -15.039 1.00 0.00 H new ATOM 522 N GLY A 40 0.309 3.113 -14.403 1.00 0.00 N ATOM 523 CA GLY A 40 1.483 2.744 -15.171 1.00 0.00 C ATOM 524 C GLY A 40 2.748 3.395 -14.647 1.00 0.00 C ATOM 525 O GLY A 40 3.651 3.721 -15.417 1.00 0.00 O ATOM 0 H GLY A 40 -0.263 2.328 -14.091 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.601 1.661 -15.151 1.00 0.00 H new ATOM 0 HA3 GLY A 40 1.336 3.029 -16.213 1.00 0.00 H new ATOM 529 N ASP A 41 2.812 3.587 -13.334 1.00 0.00 N ATOM 530 CA ASP A 41 3.975 4.205 -12.707 1.00 0.00 C ATOM 531 C ASP A 41 4.556 3.297 -11.628 1.00 0.00 C ATOM 532 O ASP A 41 5.769 3.255 -11.425 1.00 0.00 O ATOM 533 CB ASP A 41 3.596 5.558 -12.103 1.00 0.00 C ATOM 534 CG ASP A 41 4.780 6.501 -12.010 1.00 0.00 C ATOM 535 OD1 ASP A 41 5.756 6.304 -12.764 1.00 0.00 O ATOM 536 OD2 ASP A 41 4.731 7.435 -11.182 1.00 0.00 O ATOM 0 H ASP A 41 2.072 3.324 -12.683 1.00 0.00 H new ATOM 0 HA ASP A 41 4.733 4.358 -13.475 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.815 6.018 -12.709 1.00 0.00 H new ATOM 0 HB3 ASP A 41 3.178 5.405 -11.108 1.00 0.00 H new ATOM 541 N GLY A 42 3.682 2.572 -10.937 1.00 0.00 N ATOM 542 CA GLY A 42 4.128 1.676 -9.886 1.00 0.00 C ATOM 543 C GLY A 42 4.233 2.367 -8.541 1.00 0.00 C ATOM 544 O GLY A 42 4.722 1.784 -7.573 1.00 0.00 O ATOM 0 H GLY A 42 2.673 2.589 -11.086 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.434 0.839 -9.808 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.099 1.261 -10.155 1.00 0.00 H new ATOM 548 N TRP A 43 3.776 3.612 -8.480 1.00 0.00 N ATOM 549 CA TRP A 43 3.824 4.384 -7.244 1.00 0.00 C ATOM 550 C TRP A 43 2.420 4.635 -6.705 1.00 0.00 C ATOM 551 O TRP A 43 1.591 5.259 -7.368 1.00 0.00 O ATOM 552 CB TRP A 43 4.540 5.715 -7.476 1.00 0.00 C ATOM 553 CG TRP A 43 6.023 5.572 -7.640 1.00 0.00 C ATOM 554 CD1 TRP A 43 6.746 5.785 -8.779 1.00 0.00 C ATOM 555 CD2 TRP A 43 6.962 5.181 -6.633 1.00 0.00 C ATOM 556 NE1 TRP A 43 8.078 5.550 -8.541 1.00 0.00 N ATOM 557 CE2 TRP A 43 8.238 5.180 -7.231 1.00 0.00 C ATOM 558 CE3 TRP A 43 6.851 4.835 -5.284 1.00 0.00 C ATOM 559 CZ2 TRP A 43 9.390 4.844 -6.526 1.00 0.00 C ATOM 560 CZ3 TRP A 43 7.996 4.502 -4.585 1.00 0.00 C ATOM 561 CH2 TRP A 43 9.252 4.509 -5.206 1.00 0.00 C ATOM 0 H TRP A 43 3.368 4.109 -9.272 1.00 0.00 H new ATOM 0 HA TRP A 43 4.379 3.806 -6.505 1.00 0.00 H new ATOM 0 HB2 TRP A 43 4.128 6.191 -8.366 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.337 6.380 -6.636 1.00 0.00 H new ATOM 0 HD1 TRP A 43 6.331 6.093 -9.727 1.00 0.00 H new ATOM 0 HE1 TRP A 43 8.827 5.637 -9.228 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.888 4.828 -4.796 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 10.359 4.847 -7.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 7.921 4.232 -3.542 1.00 0.00 H new ATOM 0 HH2 TRP A 43 10.128 4.245 -4.632 1.00 0.00 H new ATOM 572 N THR A 44 2.158 4.145 -5.497 1.00 0.00 N ATOM 573 CA THR A 44 0.853 4.316 -4.869 1.00 0.00 C ATOM 574 C THR A 44 0.982 4.987 -3.507 1.00 0.00 C ATOM 575 O THR A 44 1.780 4.565 -2.670 1.00 0.00 O ATOM 576 CB THR A 44 0.131 2.966 -4.698 1.00 0.00 C ATOM 577 OG1 THR A 44 0.275 2.180 -5.886 1.00 0.00 O ATOM 578 CG2 THR A 44 -1.345 3.177 -4.398 1.00 0.00 C ATOM 0 H THR A 44 2.832 3.627 -4.934 1.00 0.00 H new ATOM 0 HA THR A 44 0.265 4.953 -5.530 1.00 0.00 H new ATOM 0 HB THR A 44 0.584 2.439 -3.858 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.507 1.599 -5.990 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.834 2.210 -4.281 1.00 0.00 H new ATOM 0 HG22 THR A 44 -1.451 3.751 -3.477 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.809 3.722 -5.220 1.00 0.00 H new ATOM 586 N ARG A 45 0.192 6.034 -3.290 1.00 0.00 N ATOM 587 CA ARG A 45 0.219 6.763 -2.028 1.00 0.00 C ATOM 588 C ARG A 45 -0.874 6.263 -1.088 1.00 0.00 C ATOM 589 O ARG A 45 -1.991 5.974 -1.516 1.00 0.00 O ATOM 590 CB ARG A 45 0.045 8.262 -2.278 1.00 0.00 C ATOM 591 CG ARG A 45 0.399 9.125 -1.077 1.00 0.00 C ATOM 592 CD ARG A 45 0.480 10.596 -1.453 1.00 0.00 C ATOM 593 NE ARG A 45 0.453 11.463 -0.278 1.00 0.00 N ATOM 594 CZ ARG A 45 -0.666 11.866 0.313 1.00 0.00 C ATOM 595 NH1 ARG A 45 -1.844 11.481 -0.159 1.00 0.00 N ATOM 596 NH2 ARG A 45 -0.609 12.654 1.378 1.00 0.00 N ATOM 0 H ARG A 45 -0.474 6.396 -3.972 1.00 0.00 H new ATOM 0 HA ARG A 45 1.187 6.589 -1.557 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.669 8.556 -3.122 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -0.989 8.457 -2.563 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.349 8.989 -0.296 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.354 8.801 -0.663 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.396 10.776 -2.016 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.353 10.849 -2.109 1.00 0.00 H new ATOM 0 HE ARG A 45 1.343 11.776 0.110 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -1.892 10.874 -0.977 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -2.702 11.792 0.296 1.00 0.00 H new ATOM 0 HH21 ARG A 45 0.295 12.952 1.744 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -1.469 12.963 1.831 1.00 0.00 H new ATOM 610 N VAL A 46 -0.543 6.163 0.196 1.00 0.00 N ATOM 611 CA VAL A 46 -1.495 5.698 1.197 1.00 0.00 C ATOM 612 C VAL A 46 -1.354 6.484 2.496 1.00 0.00 C ATOM 613 O VAL A 46 -0.315 7.090 2.756 1.00 0.00 O ATOM 614 CB VAL A 46 -1.310 4.198 1.494 1.00 0.00 C ATOM 615 CG1 VAL A 46 -1.514 3.375 0.232 1.00 0.00 C ATOM 616 CG2 VAL A 46 0.064 3.940 2.094 1.00 0.00 C ATOM 0 H VAL A 46 0.378 6.398 0.567 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.491 5.858 0.785 1.00 0.00 H new ATOM 0 HB VAL A 46 -2.062 3.893 2.222 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.379 2.318 0.461 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.522 3.538 -0.150 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.787 3.678 -0.522 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.178 2.875 2.298 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.834 4.259 1.391 1.00 0.00 H new ATOM 0 HG23 VAL A 46 0.166 4.500 3.023 1.00 0.00 H new ATOM 626 N ARG A 47 -2.406 6.468 3.308 1.00 0.00 N ATOM 627 CA ARG A 47 -2.400 7.180 4.580 1.00 0.00 C ATOM 628 C ARG A 47 -2.432 6.201 5.751 1.00 0.00 C ATOM 629 O ARG A 47 -3.015 5.121 5.654 1.00 0.00 O ATOM 630 CB ARG A 47 -3.596 8.130 4.663 1.00 0.00 C ATOM 631 CG ARG A 47 -3.462 9.185 5.750 1.00 0.00 C ATOM 632 CD ARG A 47 -4.697 10.069 5.823 1.00 0.00 C ATOM 633 NE ARG A 47 -4.397 11.381 6.391 1.00 0.00 N ATOM 634 CZ ARG A 47 -5.147 12.458 6.187 1.00 0.00 C ATOM 635 NH1 ARG A 47 -6.235 12.380 5.433 1.00 0.00 N ATOM 636 NH2 ARG A 47 -4.809 13.617 6.738 1.00 0.00 N ATOM 0 H ARG A 47 -3.273 5.970 3.108 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.479 7.760 4.639 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.723 8.626 3.701 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -4.500 7.548 4.843 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -3.304 8.699 6.713 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -2.584 9.800 5.555 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.114 10.193 4.823 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.459 9.578 6.428 1.00 0.00 H new ATOM 0 HE ARG A 47 -3.567 11.475 6.976 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -6.498 11.491 5.008 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -6.809 13.209 5.278 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -3.973 13.681 7.319 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -5.385 14.444 6.581 1.00 0.00 H new ATOM 650 N ARG A 48 -1.801 6.587 6.855 1.00 0.00 N ATOM 651 CA ARG A 48 -1.756 5.743 8.043 1.00 0.00 C ATOM 652 C ARG A 48 -2.732 6.244 9.103 1.00 0.00 C ATOM 653 O ARG A 48 -2.913 7.450 9.276 1.00 0.00 O ATOM 654 CB ARG A 48 -0.338 5.708 8.616 1.00 0.00 C ATOM 655 CG ARG A 48 0.634 4.883 7.788 1.00 0.00 C ATOM 656 CD ARG A 48 2.075 5.149 8.192 1.00 0.00 C ATOM 657 NE ARG A 48 2.391 4.582 9.500 1.00 0.00 N ATOM 658 CZ ARG A 48 3.609 4.592 10.031 1.00 0.00 C ATOM 659 NH1 ARG A 48 4.620 5.138 9.369 1.00 0.00 N ATOM 660 NH2 ARG A 48 3.817 4.055 11.226 1.00 0.00 N ATOM 0 H ARG A 48 -1.314 7.478 6.952 1.00 0.00 H new ATOM 0 HA ARG A 48 -2.048 4.734 7.753 1.00 0.00 H new ATOM 0 HB2 ARG A 48 0.039 6.728 8.693 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -0.374 5.304 9.628 1.00 0.00 H new ATOM 0 HG2 ARG A 48 0.410 3.823 7.911 1.00 0.00 H new ATOM 0 HG3 ARG A 48 0.502 5.116 6.731 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.745 4.727 7.443 1.00 0.00 H new ATOM 0 HD3 ARG A 48 2.254 6.224 8.210 1.00 0.00 H new ATOM 0 HE ARG A 48 1.635 4.155 10.035 1.00 0.00 H new ATOM 0 HH11 ARG A 48 4.464 5.552 8.450 1.00 0.00 H new ATOM 0 HH12 ARG A 48 5.554 5.144 9.779 1.00 0.00 H new ATOM 0 HH21 ARG A 48 3.042 3.634 11.738 1.00 0.00 H new ATOM 0 HH22 ARG A 48 4.752 4.063 11.633 1.00 0.00 H new ATOM 725 N GLU A 53 1.736 9.899 5.459 1.00 0.00 N ATOM 726 CA GLU A 53 1.469 9.699 4.040 1.00 0.00 C ATOM 727 C GLU A 53 2.765 9.720 3.234 1.00 0.00 C ATOM 728 O GLU A 53 3.702 10.447 3.563 1.00 0.00 O ATOM 729 CB GLU A 53 0.516 10.777 3.521 1.00 0.00 C ATOM 730 CG GLU A 53 -0.873 10.706 4.132 1.00 0.00 C ATOM 731 CD GLU A 53 -1.719 11.921 3.801 1.00 0.00 C ATOM 732 OE1 GLU A 53 -1.463 12.998 4.377 1.00 0.00 O ATOM 733 OE2 GLU A 53 -2.638 11.793 2.965 1.00 0.00 O ATOM 0 HA GLU A 53 1.002 8.722 3.919 1.00 0.00 H new ATOM 0 HB2 GLU A 53 0.944 11.758 3.726 1.00 0.00 H new ATOM 0 HB3 GLU A 53 0.433 10.686 2.438 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -1.378 9.808 3.775 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -0.785 10.613 5.214 1.00 0.00 H new ATOM 740 N GLY A 54 2.811 8.916 2.176 1.00 0.00 N ATOM 741 CA GLY A 54 3.996 8.856 1.340 1.00 0.00 C ATOM 742 C GLY A 54 3.811 7.954 0.136 1.00 0.00 C ATOM 743 O GLY A 54 2.933 7.091 0.127 1.00 0.00 O ATOM 0 H GLY A 54 2.049 8.305 1.883 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.250 9.861 1.002 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.837 8.497 1.933 1.00 0.00 H new ATOM 747 N TYR A 55 4.638 8.155 -0.884 1.00 0.00 N ATOM 748 CA TYR A 55 4.559 7.356 -2.101 1.00 0.00 C ATOM 749 C TYR A 55 5.263 6.014 -1.918 1.00 0.00 C ATOM 750 O TYR A 55 6.490 5.948 -1.849 1.00 0.00 O ATOM 751 CB TYR A 55 5.180 8.114 -3.275 1.00 0.00 C ATOM 752 CG TYR A 55 4.266 9.161 -3.871 1.00 0.00 C ATOM 753 CD1 TYR A 55 3.265 8.808 -4.768 1.00 0.00 C ATOM 754 CD2 TYR A 55 4.403 10.502 -3.537 1.00 0.00 C ATOM 755 CE1 TYR A 55 2.428 9.761 -5.315 1.00 0.00 C ATOM 756 CE2 TYR A 55 3.570 11.462 -4.078 1.00 0.00 C ATOM 757 CZ TYR A 55 2.584 11.087 -4.967 1.00 0.00 C ATOM 758 OH TYR A 55 1.753 12.040 -5.509 1.00 0.00 O ATOM 0 H TYR A 55 5.371 8.864 -0.892 1.00 0.00 H new ATOM 0 HA TYR A 55 3.507 7.168 -2.314 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.100 8.594 -2.941 1.00 0.00 H new ATOM 0 HB3 TYR A 55 5.457 7.401 -4.051 1.00 0.00 H new ATOM 0 HD1 TYR A 55 3.139 7.771 -5.042 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.174 10.800 -2.842 1.00 0.00 H new ATOM 0 HE1 TYR A 55 1.656 9.470 -6.011 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.690 12.500 -3.807 1.00 0.00 H new ATOM 0 HH TYR A 55 1.996 12.923 -5.159 1.00 0.00 H new ATOM 768 N VAL A 56 4.475 4.946 -1.840 1.00 0.00 N ATOM 769 CA VAL A 56 5.021 3.605 -1.668 1.00 0.00 C ATOM 770 C VAL A 56 4.896 2.791 -2.951 1.00 0.00 C ATOM 771 O VAL A 56 4.010 3.018 -3.775 1.00 0.00 O ATOM 772 CB VAL A 56 4.312 2.854 -0.525 1.00 0.00 C ATOM 773 CG1 VAL A 56 4.628 3.499 0.816 1.00 0.00 C ATOM 774 CG2 VAL A 56 2.810 2.813 -0.766 1.00 0.00 C ATOM 0 H VAL A 56 3.457 4.984 -1.893 1.00 0.00 H new ATOM 0 HA VAL A 56 6.075 3.722 -1.418 1.00 0.00 H new ATOM 0 HB VAL A 56 4.682 1.829 -0.503 1.00 0.00 H new ATOM 0 HG11 VAL A 56 4.118 2.954 1.611 1.00 0.00 H new ATOM 0 HG12 VAL A 56 5.704 3.471 0.989 1.00 0.00 H new ATOM 0 HG13 VAL A 56 4.289 4.535 0.810 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.325 2.279 0.051 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.422 3.830 -0.816 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.606 2.301 -1.706 1.00 0.00 H new ATOM 784 N PRO A 57 5.803 1.819 -3.126 1.00 0.00 N ATOM 785 CA PRO A 57 5.815 0.951 -4.306 1.00 0.00 C ATOM 786 C PRO A 57 4.634 -0.013 -4.329 1.00 0.00 C ATOM 787 O PRO A 57 4.512 -0.884 -3.466 1.00 0.00 O ATOM 788 CB PRO A 57 7.131 0.181 -4.167 1.00 0.00 C ATOM 789 CG PRO A 57 7.421 0.188 -2.706 1.00 0.00 C ATOM 790 CD PRO A 57 6.887 1.493 -2.184 1.00 0.00 C ATOM 0 HA PRO A 57 5.734 1.521 -5.232 1.00 0.00 H new ATOM 0 HB2 PRO A 57 7.037 -0.836 -4.547 1.00 0.00 H new ATOM 0 HB3 PRO A 57 7.931 0.659 -4.732 1.00 0.00 H new ATOM 0 HG2 PRO A 57 6.943 -0.656 -2.209 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.492 0.102 -2.520 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.517 1.396 -1.163 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.655 2.266 -2.173 1.00 0.00 H new ATOM 798 N THR A 58 3.765 0.146 -5.322 1.00 0.00 N ATOM 799 CA THR A 58 2.592 -0.709 -5.456 1.00 0.00 C ATOM 800 C THR A 58 2.954 -2.175 -5.242 1.00 0.00 C ATOM 801 O THR A 58 2.197 -2.927 -4.628 1.00 0.00 O ATOM 802 CB THR A 58 1.937 -0.551 -6.841 1.00 0.00 C ATOM 803 OG1 THR A 58 1.915 0.830 -7.218 1.00 0.00 O ATOM 804 CG2 THR A 58 0.520 -1.103 -6.836 1.00 0.00 C ATOM 0 H THR A 58 3.851 0.859 -6.046 1.00 0.00 H new ATOM 0 HA THR A 58 1.883 -0.396 -4.689 1.00 0.00 H new ATOM 0 HB THR A 58 2.527 -1.115 -7.563 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.282 1.315 -6.648 1.00 0.00 H new ATOM 0 HG21 THR A 58 0.078 -0.980 -7.825 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.543 -2.162 -6.578 1.00 0.00 H new ATOM 0 HG23 THR A 58 -0.078 -0.563 -6.102 1.00 0.00 H new ATOM 812 N SER A 59 4.115 -2.574 -5.751 1.00 0.00 N ATOM 813 CA SER A 59 4.575 -3.951 -5.618 1.00 0.00 C ATOM 814 C SER A 59 4.454 -4.427 -4.173 1.00 0.00 C ATOM 815 O SER A 59 4.121 -5.584 -3.915 1.00 0.00 O ATOM 816 CB SER A 59 6.026 -4.074 -6.087 1.00 0.00 C ATOM 817 OG SER A 59 6.154 -3.712 -7.451 1.00 0.00 O ATOM 0 H SER A 59 4.754 -1.963 -6.259 1.00 0.00 H new ATOM 0 HA SER A 59 3.943 -4.581 -6.244 1.00 0.00 H new ATOM 0 HB2 SER A 59 6.664 -3.435 -5.477 1.00 0.00 H new ATOM 0 HB3 SER A 59 6.372 -5.098 -5.945 1.00 0.00 H new ATOM 0 HG SER A 59 7.091 -3.798 -7.726 1.00 0.00 H new ATOM 823 N TYR A 60 4.727 -3.526 -3.236 1.00 0.00 N ATOM 824 CA TYR A 60 4.651 -3.853 -1.817 1.00 0.00 C ATOM 825 C TYR A 60 3.264 -3.545 -1.260 1.00 0.00 C ATOM 826 O TYR A 60 3.110 -3.248 -0.075 1.00 0.00 O ATOM 827 CB TYR A 60 5.711 -3.075 -1.036 1.00 0.00 C ATOM 828 CG TYR A 60 7.123 -3.553 -1.290 1.00 0.00 C ATOM 829 CD1 TYR A 60 7.633 -3.619 -2.581 1.00 0.00 C ATOM 830 CD2 TYR A 60 7.946 -3.940 -0.240 1.00 0.00 C ATOM 831 CE1 TYR A 60 8.922 -4.055 -2.818 1.00 0.00 C ATOM 832 CE2 TYR A 60 9.237 -4.376 -0.468 1.00 0.00 C ATOM 833 CZ TYR A 60 9.720 -4.432 -1.758 1.00 0.00 C ATOM 834 OH TYR A 60 11.005 -4.868 -1.990 1.00 0.00 O ATOM 0 H TYR A 60 5.003 -2.564 -3.433 1.00 0.00 H new ATOM 0 HA TYR A 60 4.838 -4.921 -1.706 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.641 -2.019 -1.298 1.00 0.00 H new ATOM 0 HB3 TYR A 60 5.496 -3.154 0.030 1.00 0.00 H new ATOM 0 HD1 TYR A 60 7.011 -3.324 -3.413 1.00 0.00 H new ATOM 0 HD2 TYR A 60 7.570 -3.899 0.772 1.00 0.00 H new ATOM 0 HE1 TYR A 60 9.303 -4.100 -3.828 1.00 0.00 H new ATOM 0 HE2 TYR A 60 9.864 -4.671 0.360 1.00 0.00 H new ATOM 0 HH TYR A 60 11.433 -5.094 -1.138 1.00 0.00 H new ATOM 844 N LEU A 61 2.258 -3.619 -2.124 1.00 0.00 N ATOM 845 CA LEU A 61 0.882 -3.349 -1.720 1.00 0.00 C ATOM 846 C LEU A 61 -0.067 -4.404 -2.279 1.00 0.00 C ATOM 847 O LEU A 61 -0.078 -4.668 -3.481 1.00 0.00 O ATOM 848 CB LEU A 61 0.454 -1.959 -2.195 1.00 0.00 C ATOM 849 CG LEU A 61 1.260 -0.783 -1.642 1.00 0.00 C ATOM 850 CD1 LEU A 61 0.778 0.526 -2.248 1.00 0.00 C ATOM 851 CD2 LEU A 61 1.166 -0.738 -0.124 1.00 0.00 C ATOM 0 H LEU A 61 2.369 -3.863 -3.108 1.00 0.00 H new ATOM 0 HA LEU A 61 0.835 -3.385 -0.632 1.00 0.00 H new ATOM 0 HB2 LEU A 61 0.513 -1.935 -3.283 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.593 -1.813 -1.930 1.00 0.00 H new ATOM 0 HG LEU A 61 2.306 -0.923 -1.916 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.363 1.352 -1.843 1.00 0.00 H new ATOM 0 HD12 LEU A 61 0.899 0.492 -3.331 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -0.274 0.674 -2.005 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.746 0.105 0.252 1.00 0.00 H new ATOM 0 HD22 LEU A 61 0.124 -0.623 0.173 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.561 -1.664 0.293 1.00 0.00 H new ATOM 863 N ARG A 62 -0.862 -5.004 -1.399 1.00 0.00 N ATOM 864 CA ARG A 62 -1.815 -6.030 -1.804 1.00 0.00 C ATOM 865 C ARG A 62 -3.248 -5.568 -1.559 1.00 0.00 C ATOM 866 O ARG A 62 -3.676 -5.417 -0.414 1.00 0.00 O ATOM 867 CB ARG A 62 -1.550 -7.331 -1.045 1.00 0.00 C ATOM 868 CG ARG A 62 -2.602 -8.402 -1.286 1.00 0.00 C ATOM 869 CD ARG A 62 -2.306 -9.662 -0.488 1.00 0.00 C ATOM 870 NE ARG A 62 -3.087 -10.803 -0.959 1.00 0.00 N ATOM 871 CZ ARG A 62 -2.777 -12.066 -0.691 1.00 0.00 C ATOM 872 NH1 ARG A 62 -1.708 -12.349 0.041 1.00 0.00 N ATOM 873 NH2 ARG A 62 -3.537 -13.050 -1.154 1.00 0.00 N ATOM 0 H ARG A 62 -0.865 -4.797 -0.400 1.00 0.00 H new ATOM 0 HA ARG A 62 -1.687 -6.208 -2.872 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -0.574 -7.720 -1.337 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -1.501 -7.116 0.022 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.584 -8.018 -1.010 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.641 -8.643 -2.348 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -1.244 -9.895 -0.559 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -2.523 -9.484 0.565 1.00 0.00 H new ATOM 0 HE ARG A 62 -3.916 -10.620 -1.525 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -1.122 -11.596 0.400 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -1.472 -13.320 0.245 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -4.361 -12.837 -1.717 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -3.298 -14.020 -0.947 1.00 0.00 H new ATOM 887 N VAL A 63 -3.986 -5.344 -2.642 1.00 0.00 N ATOM 888 CA VAL A 63 -5.372 -4.900 -2.544 1.00 0.00 C ATOM 889 C VAL A 63 -6.216 -5.900 -1.763 1.00 0.00 C ATOM 890 O VAL A 63 -6.164 -7.105 -2.014 1.00 0.00 O ATOM 891 CB VAL A 63 -5.995 -4.697 -3.938 1.00 0.00 C ATOM 892 CG1 VAL A 63 -7.421 -4.181 -3.816 1.00 0.00 C ATOM 893 CG2 VAL A 63 -5.145 -3.748 -4.769 1.00 0.00 C ATOM 0 H VAL A 63 -3.648 -5.463 -3.597 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.363 -3.947 -2.015 1.00 0.00 H new ATOM 0 HB VAL A 63 -6.025 -5.661 -4.447 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -7.845 -4.044 -4.811 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -8.022 -4.902 -3.262 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.419 -3.228 -3.288 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -5.600 -3.616 -5.751 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -5.080 -2.783 -4.267 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -4.144 -4.164 -4.886 1.00 0.00 H new