USER MOD reduce.3.24.130724 H: found=0, std=0, add=636, rem=0, adj=27 USER MOD reduce.3.24.130724 removed 638 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 57 GLN : amide:sc= 0.645 K(o=1.7,f=-4!) USER MOD Set 1.2: A 62 CYS SG : rot -93:sc= 1.02 USER MOD Set 2.1: A 41 LYS NZ :NH3+ 164:sc=-0.00764 (180deg=0) USER MOD Set 2.2: A 80 MET CE :methyl 146:sc= -1.94! (180deg=-5.48!) USER MOD Single : A 12 THR OG1 : rot 126:sc= 1.19 USER MOD Single : A 13 GLN : amide:sc= -0.475 X(o=-0.48,f=-0.93) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 122:sc= -0.648 USER MOD Single : A 18 LYS NZ :NH3+ 172:sc= 0.671 (180deg=0.631) USER MOD Single : A 21 SER OG : rot 180:sc= -1.18 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.232 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 CYS SG : rot -170:sc= -0.952 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0223) USER MOD Single : A 42 LYS NZ :NH3+ -165:sc=-0.00562 (180deg=-0.136) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.449 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 THR OG1 : rot 16:sc= 0.637 USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 HIS : no HE2:sc= -0.135 X(o=-0.13,f=-0.53) USER MOD Single : A 70 SER OG : rot 38:sc= 1.2 USER MOD Single : A 77 TYR OH : rot -46:sc= 0.415 USER MOD Single : A 78 SER OG : rot 110:sc= 0.00114 USER MOD Single : A 79 CYS SG : rot 180:sc= -0.0849 USER MOD Single : A 81 CYS SG : rot -87:sc= -3.87! USER MOD Single : A 83 GLN : amide:sc= -0.106 K(o=-0.11,f=-2.1!) USER MOD Single : A 86 THR OG1 : rot 150:sc= 0 USER MOD Single : A 87 SER OG : rot 180:sc= 0 USER MOD Single : A 89 THR OG1 : rot 180:sc= 0 USER MOD Single : A 91 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N ALA A 9 10.853 24.036 -2.269 1.00 0.00 N ATOM 81 CA ALA A 9 10.536 23.396 -0.999 1.00 0.00 C ATOM 82 C ALA A 9 11.458 22.210 -0.736 1.00 0.00 C ATOM 83 O ALA A 9 11.669 21.370 -1.611 1.00 0.00 O ATOM 84 CB ALA A 9 9.081 22.950 -0.981 1.00 0.00 C ATOM 0 HA ALA A 9 10.691 24.126 -0.204 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.858 22.474 -0.026 1.00 0.00 H new ATOM 0 HB2 ALA A 9 8.433 23.816 -1.114 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.908 22.240 -1.790 1.00 0.00 H new ATOM 90 N ARG A 10 12.006 22.149 0.473 1.00 0.00 N ATOM 91 CA ARG A 10 12.907 21.067 0.850 1.00 0.00 C ATOM 92 C ARG A 10 12.302 20.218 1.964 1.00 0.00 C ATOM 93 O ARG A 10 11.723 20.744 2.915 1.00 0.00 O ATOM 94 CB ARG A 10 14.256 21.632 1.300 1.00 0.00 C ATOM 95 CG ARG A 10 14.176 22.454 2.576 1.00 0.00 C ATOM 96 CD ARG A 10 15.560 22.808 3.098 1.00 0.00 C ATOM 97 NE ARG A 10 15.497 23.631 4.302 1.00 0.00 N ATOM 98 CZ ARG A 10 16.518 23.792 5.137 1.00 0.00 C ATOM 99 NH1 ARG A 10 17.675 23.190 4.898 1.00 0.00 N ATOM 100 NH2 ARG A 10 16.383 24.557 6.213 1.00 0.00 N ATOM 0 H ARG A 10 11.842 22.836 1.208 1.00 0.00 H new ATOM 0 HA ARG A 10 13.059 20.433 -0.024 1.00 0.00 H new ATOM 0 HB2 ARG A 10 14.953 20.808 1.452 1.00 0.00 H new ATOM 0 HB3 ARG A 10 14.665 22.253 0.503 1.00 0.00 H new ATOM 0 HG2 ARG A 10 13.613 23.368 2.387 1.00 0.00 H new ATOM 0 HG3 ARG A 10 13.631 21.895 3.337 1.00 0.00 H new ATOM 0 HD2 ARG A 10 16.111 21.893 3.313 1.00 0.00 H new ATOM 0 HD3 ARG A 10 16.114 23.339 2.324 1.00 0.00 H new ATOM 0 HE ARG A 10 14.621 24.109 4.514 1.00 0.00 H new ATOM 0 HH11 ARG A 10 17.783 22.602 4.072 1.00 0.00 H new ATOM 0 HH12 ARG A 10 18.457 23.315 5.540 1.00 0.00 H new ATOM 0 HH21 ARG A 10 15.495 25.022 6.400 1.00 0.00 H new ATOM 0 HH22 ARG A 10 17.168 24.680 6.853 1.00 0.00 H new ATOM 114 N PHE A 11 12.438 18.902 1.838 1.00 0.00 N ATOM 115 CA PHE A 11 11.903 17.979 2.833 1.00 0.00 C ATOM 116 C PHE A 11 12.403 18.337 4.230 1.00 0.00 C ATOM 117 O PHE A 11 13.571 18.679 4.416 1.00 0.00 O ATOM 118 CB PHE A 11 12.298 16.541 2.490 1.00 0.00 C ATOM 119 CG PHE A 11 11.529 15.968 1.335 1.00 0.00 C ATOM 120 CD1 PHE A 11 10.279 15.403 1.530 1.00 0.00 C ATOM 121 CD2 PHE A 11 12.056 15.993 0.054 1.00 0.00 C ATOM 122 CE1 PHE A 11 9.568 14.875 0.469 1.00 0.00 C ATOM 123 CE2 PHE A 11 11.350 15.467 -1.011 1.00 0.00 C ATOM 124 CZ PHE A 11 10.105 14.906 -0.803 1.00 0.00 C ATOM 0 H PHE A 11 12.914 18.451 1.057 1.00 0.00 H new ATOM 0 HA PHE A 11 10.816 18.062 2.823 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.363 16.511 2.258 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.144 15.912 3.367 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.855 15.375 2.523 1.00 0.00 H new ATOM 0 HD2 PHE A 11 13.030 16.429 -0.114 1.00 0.00 H new ATOM 0 HE1 PHE A 11 8.594 14.439 0.634 1.00 0.00 H new ATOM 0 HE2 PHE A 11 11.771 15.494 -2.005 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.552 14.492 -1.634 1.00 0.00 H new ATOM 134 N THR A 12 11.509 18.255 5.210 1.00 0.00 N ATOM 135 CA THR A 12 11.856 18.571 6.590 1.00 0.00 C ATOM 136 C THR A 12 11.783 17.331 7.473 1.00 0.00 C ATOM 137 O THR A 12 12.468 17.242 8.491 1.00 0.00 O ATOM 138 CB THR A 12 10.928 19.656 7.169 1.00 0.00 C ATOM 139 OG1 THR A 12 9.567 19.215 7.117 1.00 0.00 O ATOM 140 CG2 THR A 12 11.074 20.960 6.400 1.00 0.00 C ATOM 0 H THR A 12 10.539 17.972 5.074 1.00 0.00 H new ATOM 0 HA THR A 12 12.879 18.947 6.580 1.00 0.00 H new ATOM 0 HB THR A 12 11.213 19.831 8.206 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.169 19.276 8.010 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.409 21.711 6.827 1.00 0.00 H new ATOM 0 HG22 THR A 12 12.105 21.308 6.467 1.00 0.00 H new ATOM 0 HG23 THR A 12 10.813 20.797 5.354 1.00 0.00 H new ATOM 148 N GLN A 13 10.948 16.376 7.076 1.00 0.00 N ATOM 149 CA GLN A 13 10.786 15.140 7.833 1.00 0.00 C ATOM 150 C GLN A 13 10.954 13.923 6.931 1.00 0.00 C ATOM 151 O GLN A 13 10.139 13.680 6.041 1.00 0.00 O ATOM 152 CB GLN A 13 9.412 15.105 8.505 1.00 0.00 C ATOM 153 CG GLN A 13 9.401 15.708 9.901 1.00 0.00 C ATOM 154 CD GLN A 13 10.348 15.000 10.849 1.00 0.00 C ATOM 155 OE1 GLN A 13 11.511 15.383 10.984 1.00 0.00 O ATOM 156 NE2 GLN A 13 9.855 13.962 11.513 1.00 0.00 N ATOM 0 H GLN A 13 10.374 16.434 6.235 1.00 0.00 H new ATOM 0 HA GLN A 13 11.559 15.110 8.601 1.00 0.00 H new ATOM 0 HB2 GLN A 13 8.698 15.642 7.881 1.00 0.00 H new ATOM 0 HB3 GLN A 13 9.071 14.071 8.562 1.00 0.00 H new ATOM 0 HG2 GLN A 13 9.674 16.761 9.840 1.00 0.00 H new ATOM 0 HG3 GLN A 13 8.389 15.664 10.304 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.885 13.679 11.370 1.00 0.00 H new ATOM 0 HE22 GLN A 13 10.446 13.447 12.166 1.00 0.00 H new ATOM 165 N ASP A 14 12.018 13.161 7.165 1.00 0.00 N ATOM 166 CA ASP A 14 12.293 11.968 6.374 1.00 0.00 C ATOM 167 C ASP A 14 11.003 11.222 6.048 1.00 0.00 C ATOM 168 O ASP A 14 10.056 11.225 6.835 1.00 0.00 O ATOM 169 CB ASP A 14 13.255 11.045 7.122 1.00 0.00 C ATOM 170 CG ASP A 14 14.541 11.745 7.516 1.00 0.00 C ATOM 171 OD1 ASP A 14 14.463 12.849 8.095 1.00 0.00 O ATOM 172 OD2 ASP A 14 15.626 11.188 7.246 1.00 0.00 O ATOM 0 H ASP A 14 12.704 13.349 7.896 1.00 0.00 H new ATOM 0 HA ASP A 14 12.756 12.282 5.438 1.00 0.00 H new ATOM 0 HB2 ASP A 14 12.764 10.662 8.017 1.00 0.00 H new ATOM 0 HB3 ASP A 14 13.490 10.185 6.495 1.00 0.00 H new ATOM 177 N LEU A 15 10.973 10.585 4.882 1.00 0.00 N ATOM 178 CA LEU A 15 9.798 9.835 4.451 1.00 0.00 C ATOM 179 C LEU A 15 9.642 8.553 5.262 1.00 0.00 C ATOM 180 O LEU A 15 10.603 7.809 5.459 1.00 0.00 O ATOM 181 CB LEU A 15 9.901 9.501 2.962 1.00 0.00 C ATOM 182 CG LEU A 15 8.576 9.397 2.204 1.00 0.00 C ATOM 183 CD1 LEU A 15 8.826 9.189 0.719 1.00 0.00 C ATOM 184 CD2 LEU A 15 7.728 8.266 2.768 1.00 0.00 C ATOM 0 H LEU A 15 11.748 10.573 4.219 1.00 0.00 H new ATOM 0 HA LEU A 15 8.919 10.457 4.618 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.513 10.264 2.481 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.431 8.554 2.858 1.00 0.00 H new ATOM 0 HG LEU A 15 8.031 10.332 2.332 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.872 9.117 0.196 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.394 10.031 0.324 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.391 8.269 0.571 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.789 8.206 2.218 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.267 7.324 2.670 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.520 8.457 3.821 1.00 0.00 H new ATOM 196 N LYS A 16 8.424 8.299 5.729 1.00 0.00 N ATOM 197 CA LYS A 16 8.140 7.105 6.516 1.00 0.00 C ATOM 198 C LYS A 16 7.108 6.226 5.818 1.00 0.00 C ATOM 199 O LYS A 16 6.500 6.631 4.826 1.00 0.00 O ATOM 200 CB LYS A 16 7.636 7.494 7.908 1.00 0.00 C ATOM 201 CG LYS A 16 6.234 8.079 7.905 1.00 0.00 C ATOM 202 CD LYS A 16 5.180 6.999 8.086 1.00 0.00 C ATOM 203 CE LYS A 16 3.774 7.577 8.023 1.00 0.00 C ATOM 204 NZ LYS A 16 3.384 8.227 9.305 1.00 0.00 N ATOM 0 H LYS A 16 7.618 8.905 5.576 1.00 0.00 H new ATOM 0 HA LYS A 16 9.066 6.538 6.617 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.652 6.614 8.550 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.323 8.219 8.344 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.144 8.815 8.704 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.060 8.605 6.966 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.298 6.241 7.312 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.328 6.502 9.045 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.717 8.305 7.214 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.065 6.783 7.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.420 8.608 9.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.414 7.526 10.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.045 9.001 9.517 1.00 0.00 H new ATOM 218 N THR A 17 6.912 5.020 6.342 1.00 0.00 N ATOM 219 CA THR A 17 5.953 4.084 5.769 1.00 0.00 C ATOM 220 C THR A 17 5.445 3.105 6.821 1.00 0.00 C ATOM 221 O THR A 17 5.834 3.172 7.987 1.00 0.00 O ATOM 222 CB THR A 17 6.570 3.291 4.602 1.00 0.00 C ATOM 223 OG1 THR A 17 5.588 2.424 4.024 1.00 0.00 O ATOM 224 CG2 THR A 17 7.762 2.472 5.074 1.00 0.00 C ATOM 0 H THR A 17 7.405 4.669 7.163 1.00 0.00 H new ATOM 0 HA THR A 17 5.118 4.677 5.394 1.00 0.00 H new ATOM 0 HB THR A 17 6.913 4.002 3.851 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.485 2.635 3.073 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.181 1.921 4.232 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.521 3.138 5.485 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.440 1.770 5.843 1.00 0.00 H new ATOM 232 N LYS A 18 4.573 2.194 6.402 1.00 0.00 N ATOM 233 CA LYS A 18 4.012 1.198 7.307 1.00 0.00 C ATOM 234 C LYS A 18 4.211 -0.211 6.757 1.00 0.00 C ATOM 235 O LYS A 18 4.643 -0.386 5.618 1.00 0.00 O ATOM 236 CB LYS A 18 2.522 1.464 7.531 1.00 0.00 C ATOM 237 CG LYS A 18 1.682 1.319 6.274 1.00 0.00 C ATOM 238 CD LYS A 18 1.173 -0.103 6.105 1.00 0.00 C ATOM 239 CE LYS A 18 -0.172 -0.298 6.788 1.00 0.00 C ATOM 240 NZ LYS A 18 -1.272 0.386 6.053 1.00 0.00 N ATOM 0 H LYS A 18 4.239 2.125 5.441 1.00 0.00 H new ATOM 0 HA LYS A 18 4.536 1.274 8.260 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.149 0.775 8.289 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.397 2.472 7.927 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.837 2.006 6.319 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.276 1.600 5.404 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.080 -0.334 5.044 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.898 -0.802 6.521 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.391 -1.363 6.861 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.121 0.087 7.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.187 0.119 6.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.147 1.416 6.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.251 0.101 5.053 1.00 0.00 H new ATOM 254 N GLU A 19 3.891 -1.211 7.573 1.00 0.00 N ATOM 255 CA GLU A 19 4.034 -2.604 7.165 1.00 0.00 C ATOM 256 C GLU A 19 2.669 -3.264 6.995 1.00 0.00 C ATOM 257 O GLU A 19 1.915 -3.413 7.956 1.00 0.00 O ATOM 258 CB GLU A 19 4.861 -3.377 8.194 1.00 0.00 C ATOM 259 CG GLU A 19 4.118 -3.653 9.490 1.00 0.00 C ATOM 260 CD GLU A 19 5.050 -3.984 10.639 1.00 0.00 C ATOM 261 OE1 GLU A 19 5.521 -5.138 10.708 1.00 0.00 O ATOM 262 OE2 GLU A 19 5.310 -3.087 11.469 1.00 0.00 O ATOM 0 H GLU A 19 3.532 -1.083 8.519 1.00 0.00 H new ATOM 0 HA GLU A 19 4.550 -2.624 6.205 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.176 -4.325 7.757 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.767 -2.813 8.417 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.519 -2.781 9.753 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.426 -4.482 9.338 1.00 0.00 H new ATOM 269 N ALA A 20 2.357 -3.657 5.764 1.00 0.00 N ATOM 270 CA ALA A 20 1.084 -4.302 5.467 1.00 0.00 C ATOM 271 C ALA A 20 1.298 -5.647 4.781 1.00 0.00 C ATOM 272 O ALA A 20 2.400 -5.957 4.329 1.00 0.00 O ATOM 273 CB ALA A 20 0.223 -3.396 4.600 1.00 0.00 C ATOM 0 H ALA A 20 2.969 -3.540 4.956 1.00 0.00 H new ATOM 0 HA ALA A 20 0.567 -4.482 6.410 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.725 -3.890 4.386 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.033 -2.461 5.127 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.742 -3.187 3.665 1.00 0.00 H new ATOM 279 N SER A 21 0.236 -6.444 4.708 1.00 0.00 N ATOM 280 CA SER A 21 0.309 -7.758 4.081 1.00 0.00 C ATOM 281 C SER A 21 -0.063 -7.677 2.604 1.00 0.00 C ATOM 282 O SER A 21 -0.690 -6.715 2.163 1.00 0.00 O ATOM 283 CB SER A 21 -0.619 -8.741 4.799 1.00 0.00 C ATOM 284 OG SER A 21 -0.740 -9.951 4.072 1.00 0.00 O ATOM 0 H SER A 21 -0.684 -6.202 5.075 1.00 0.00 H new ATOM 0 HA SER A 21 1.336 -8.114 4.160 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.232 -8.949 5.796 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.603 -8.290 4.927 1.00 0.00 H new ATOM 0 HG SER A 21 -1.336 -10.563 4.552 1.00 0.00 H new ATOM 290 N GLU A 22 0.330 -8.695 1.845 1.00 0.00 N ATOM 291 CA GLU A 22 0.039 -8.738 0.416 1.00 0.00 C ATOM 292 C GLU A 22 -1.434 -8.441 0.151 1.00 0.00 C ATOM 293 O GLU A 22 -2.318 -9.008 0.792 1.00 0.00 O ATOM 294 CB GLU A 22 0.406 -10.108 -0.160 1.00 0.00 C ATOM 295 CG GLU A 22 1.837 -10.193 -0.664 1.00 0.00 C ATOM 296 CD GLU A 22 2.101 -11.458 -1.457 1.00 0.00 C ATOM 297 OE1 GLU A 22 2.459 -12.482 -0.839 1.00 0.00 O ATOM 298 OE2 GLU A 22 1.950 -11.423 -2.696 1.00 0.00 O ATOM 0 H GLU A 22 0.850 -9.500 2.195 1.00 0.00 H new ATOM 0 HA GLU A 22 0.640 -7.972 -0.074 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.254 -10.868 0.607 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.273 -10.342 -0.980 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.051 -9.326 -1.289 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.520 -10.151 0.184 1.00 0.00 H new ATOM 305 N GLY A 23 -1.689 -7.545 -0.798 1.00 0.00 N ATOM 306 CA GLY A 23 -3.055 -7.186 -1.131 1.00 0.00 C ATOM 307 C GLY A 23 -3.547 -5.986 -0.347 1.00 0.00 C ATOM 308 O GLY A 23 -4.424 -5.254 -0.804 1.00 0.00 O ATOM 0 H GLY A 23 -0.974 -7.062 -1.342 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.121 -6.971 -2.198 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.709 -8.036 -0.936 1.00 0.00 H new ATOM 312 N ALA A 24 -2.981 -5.783 0.838 1.00 0.00 N ATOM 313 CA ALA A 24 -3.366 -4.663 1.687 1.00 0.00 C ATOM 314 C ALA A 24 -2.990 -3.332 1.045 1.00 0.00 C ATOM 315 O ALA A 24 -2.510 -3.291 -0.088 1.00 0.00 O ATOM 316 CB ALA A 24 -2.719 -4.792 3.058 1.00 0.00 C ATOM 0 H ALA A 24 -2.254 -6.380 1.232 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.449 -4.686 1.806 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.016 -3.948 3.681 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.043 -5.721 3.527 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.634 -4.799 2.949 1.00 0.00 H new ATOM 322 N THR A 25 -3.211 -2.244 1.776 1.00 0.00 N ATOM 323 CA THR A 25 -2.896 -0.911 1.277 1.00 0.00 C ATOM 324 C THR A 25 -1.945 -0.181 2.218 1.00 0.00 C ATOM 325 O THR A 25 -2.229 -0.027 3.406 1.00 0.00 O ATOM 326 CB THR A 25 -4.170 -0.064 1.095 1.00 0.00 C ATOM 327 OG1 THR A 25 -5.084 -0.736 0.221 1.00 0.00 O ATOM 328 CG2 THR A 25 -3.832 1.306 0.527 1.00 0.00 C ATOM 0 H THR A 25 -3.607 -2.260 2.716 1.00 0.00 H new ATOM 0 HA THR A 25 -2.414 -1.043 0.308 1.00 0.00 H new ATOM 0 HB THR A 25 -4.634 0.070 2.072 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.892 -0.192 0.112 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.747 1.886 0.407 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.159 1.826 1.208 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.347 1.189 -0.442 1.00 0.00 H new ATOM 336 N ALA A 26 -0.815 0.266 1.681 1.00 0.00 N ATOM 337 CA ALA A 26 0.177 0.982 2.473 1.00 0.00 C ATOM 338 C ALA A 26 -0.153 2.468 2.553 1.00 0.00 C ATOM 339 O ALA A 26 -1.079 2.946 1.897 1.00 0.00 O ATOM 340 CB ALA A 26 1.567 0.779 1.887 1.00 0.00 C ATOM 0 H ALA A 26 -0.564 0.145 0.700 1.00 0.00 H new ATOM 0 HA ALA A 26 0.158 0.577 3.485 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.298 1.319 2.489 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.811 -0.283 1.888 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.589 1.155 0.864 1.00 0.00 H new ATOM 346 N THR A 27 0.610 3.196 3.363 1.00 0.00 N ATOM 347 CA THR A 27 0.397 4.628 3.531 1.00 0.00 C ATOM 348 C THR A 27 1.689 5.334 3.924 1.00 0.00 C ATOM 349 O THR A 27 2.193 5.157 5.034 1.00 0.00 O ATOM 350 CB THR A 27 -0.677 4.915 4.598 1.00 0.00 C ATOM 351 OG1 THR A 27 -1.805 4.057 4.401 1.00 0.00 O ATOM 352 CG2 THR A 27 -1.122 6.369 4.540 1.00 0.00 C ATOM 0 H THR A 27 1.381 2.817 3.913 1.00 0.00 H new ATOM 0 HA THR A 27 0.055 5.011 2.570 1.00 0.00 H new ATOM 0 HB THR A 27 -0.243 4.723 5.579 1.00 0.00 H new ATOM 0 HG1 THR A 27 -2.482 4.245 5.084 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.880 6.548 5.302 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.266 7.019 4.720 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.539 6.583 3.556 1.00 0.00 H new ATOM 360 N LEU A 28 2.223 6.135 3.008 1.00 0.00 N ATOM 361 CA LEU A 28 3.458 6.869 3.259 1.00 0.00 C ATOM 362 C LEU A 28 3.186 8.365 3.384 1.00 0.00 C ATOM 363 O LEU A 28 2.699 8.997 2.447 1.00 0.00 O ATOM 364 CB LEU A 28 4.464 6.614 2.136 1.00 0.00 C ATOM 365 CG LEU A 28 4.778 5.148 1.837 1.00 0.00 C ATOM 366 CD1 LEU A 28 3.827 4.602 0.782 1.00 0.00 C ATOM 367 CD2 LEU A 28 6.223 4.993 1.385 1.00 0.00 C ATOM 0 H LEU A 28 1.820 6.292 2.084 1.00 0.00 H new ATOM 0 HA LEU A 28 3.877 6.514 4.201 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.086 7.077 1.225 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.396 7.120 2.388 1.00 0.00 H new ATOM 0 HG LEU A 28 4.641 4.574 2.753 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.066 3.557 0.582 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.801 4.677 1.143 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.932 5.180 -0.136 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.428 3.943 1.177 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.387 5.581 0.482 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.890 5.344 2.172 1.00 0.00 H new ATOM 379 N GLN A 29 3.507 8.924 4.547 1.00 0.00 N ATOM 380 CA GLN A 29 3.299 10.346 4.793 1.00 0.00 C ATOM 381 C GLN A 29 4.624 11.052 5.059 1.00 0.00 C ATOM 382 O GLN A 29 5.489 10.526 5.761 1.00 0.00 O ATOM 383 CB GLN A 29 2.353 10.547 5.978 1.00 0.00 C ATOM 384 CG GLN A 29 0.928 10.095 5.702 1.00 0.00 C ATOM 385 CD GLN A 29 0.053 10.135 6.940 1.00 0.00 C ATOM 386 OE1 GLN A 29 -0.722 11.071 7.136 1.00 0.00 O ATOM 387 NE2 GLN A 29 0.173 9.116 7.783 1.00 0.00 N ATOM 0 H GLN A 29 3.912 8.414 5.332 1.00 0.00 H new ATOM 0 HA GLN A 29 2.849 10.781 3.901 1.00 0.00 H new ATOM 0 HB2 GLN A 29 2.739 9.999 6.838 1.00 0.00 H new ATOM 0 HB3 GLN A 29 2.344 11.602 6.250 1.00 0.00 H new ATOM 0 HG2 GLN A 29 0.492 10.732 4.932 1.00 0.00 H new ATOM 0 HG3 GLN A 29 0.943 9.080 5.305 1.00 0.00 H new ATOM 0 HE21 GLN A 29 0.828 8.361 7.581 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -0.390 9.088 8.633 1.00 0.00 H new ATOM 396 N CYS A 30 4.777 12.245 4.495 1.00 0.00 N ATOM 397 CA CYS A 30 5.998 13.023 4.671 1.00 0.00 C ATOM 398 C CYS A 30 5.678 14.502 4.865 1.00 0.00 C ATOM 399 O CYS A 30 4.513 14.899 4.866 1.00 0.00 O ATOM 400 CB CYS A 30 6.921 12.843 3.465 1.00 0.00 C ATOM 401 SG CYS A 30 6.250 13.495 1.918 1.00 0.00 S ATOM 0 H CYS A 30 4.071 12.694 3.912 1.00 0.00 H new ATOM 0 HA CYS A 30 6.505 12.659 5.565 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.872 13.335 3.672 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.132 11.781 3.338 1.00 0.00 H new ATOM 0 HG CYS A 30 6.999 13.114 0.926 1.00 0.00 H new ATOM 407 N GLU A 31 6.719 15.311 5.029 1.00 0.00 N ATOM 408 CA GLU A 31 6.547 16.746 5.226 1.00 0.00 C ATOM 409 C GLU A 31 7.422 17.537 4.258 1.00 0.00 C ATOM 410 O GLU A 31 8.339 16.990 3.643 1.00 0.00 O ATOM 411 CB GLU A 31 6.887 17.129 6.668 1.00 0.00 C ATOM 412 CG GLU A 31 6.108 18.330 7.178 1.00 0.00 C ATOM 413 CD GLU A 31 6.468 18.695 8.605 1.00 0.00 C ATOM 414 OE1 GLU A 31 7.650 19.011 8.856 1.00 0.00 O ATOM 415 OE2 GLU A 31 5.569 18.665 9.471 1.00 0.00 O ATOM 0 H GLU A 31 7.690 14.998 5.029 1.00 0.00 H new ATOM 0 HA GLU A 31 5.504 16.992 5.029 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.690 16.276 7.318 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.954 17.342 6.737 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.299 19.185 6.529 1.00 0.00 H new ATOM 0 HG3 GLU A 31 5.040 18.118 7.119 1.00 0.00 H new ATOM 422 N LEU A 32 7.133 18.827 4.127 1.00 0.00 N ATOM 423 CA LEU A 32 7.892 19.694 3.234 1.00 0.00 C ATOM 424 C LEU A 32 8.030 21.095 3.822 1.00 0.00 C ATOM 425 O LEU A 32 7.205 21.524 4.628 1.00 0.00 O ATOM 426 CB LEU A 32 7.214 19.768 1.865 1.00 0.00 C ATOM 427 CG LEU A 32 7.116 18.452 1.092 1.00 0.00 C ATOM 428 CD1 LEU A 32 6.052 18.547 0.010 1.00 0.00 C ATOM 429 CD2 LEU A 32 8.464 18.087 0.487 1.00 0.00 C ATOM 0 H LEU A 32 6.378 19.295 4.628 1.00 0.00 H new ATOM 0 HA LEU A 32 8.889 19.269 3.117 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.207 20.162 2.002 1.00 0.00 H new ATOM 0 HB3 LEU A 32 7.757 20.487 1.251 1.00 0.00 H new ATOM 0 HG LEU A 32 6.828 17.664 1.788 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.996 17.602 -0.530 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.086 18.761 0.467 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.310 19.347 -0.685 1.00 0.00 H new ATOM 0 HD21 LEU A 32 8.375 17.148 -0.059 1.00 0.00 H new ATOM 0 HD22 LEU A 32 8.782 18.875 -0.195 1.00 0.00 H new ATOM 0 HD23 LEU A 32 9.202 17.976 1.282 1.00 0.00 H new ATOM 441 N SER A 33 9.077 21.803 3.412 1.00 0.00 N ATOM 442 CA SER A 33 9.324 23.155 3.899 1.00 0.00 C ATOM 443 C SER A 33 8.178 24.088 3.518 1.00 0.00 C ATOM 444 O SER A 33 7.886 25.052 4.225 1.00 0.00 O ATOM 445 CB SER A 33 10.641 23.691 3.335 1.00 0.00 C ATOM 446 OG SER A 33 11.177 24.707 4.166 1.00 0.00 O ATOM 0 H SER A 33 9.768 21.463 2.743 1.00 0.00 H new ATOM 0 HA SER A 33 9.392 23.116 4.986 1.00 0.00 H new ATOM 0 HB2 SER A 33 11.359 22.876 3.243 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.477 24.086 2.332 1.00 0.00 H new ATOM 0 HG SER A 33 12.019 25.032 3.784 1.00 0.00 H new ATOM 452 N LYS A 34 7.532 23.793 2.395 1.00 0.00 N ATOM 453 CA LYS A 34 6.417 24.602 1.918 1.00 0.00 C ATOM 454 C LYS A 34 5.603 23.845 0.874 1.00 0.00 C ATOM 455 O LYS A 34 6.122 22.967 0.184 1.00 0.00 O ATOM 456 CB LYS A 34 6.930 25.916 1.326 1.00 0.00 C ATOM 457 CG LYS A 34 7.584 25.755 -0.036 1.00 0.00 C ATOM 458 CD LYS A 34 7.494 27.034 -0.852 1.00 0.00 C ATOM 459 CE LYS A 34 8.695 27.935 -0.610 1.00 0.00 C ATOM 460 NZ LYS A 34 8.485 28.839 0.554 1.00 0.00 N ATOM 0 H LYS A 34 7.762 22.999 1.798 1.00 0.00 H new ATOM 0 HA LYS A 34 5.770 24.822 2.768 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.098 26.615 1.240 1.00 0.00 H new ATOM 0 HB3 LYS A 34 7.649 26.359 2.015 1.00 0.00 H new ATOM 0 HG2 LYS A 34 8.630 25.477 0.092 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.102 24.942 -0.578 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.431 26.787 -1.912 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.579 27.568 -0.594 1.00 0.00 H new ATOM 0 HE2 LYS A 34 9.580 27.322 -0.439 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.888 28.531 -1.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 9.272 29.516 0.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.591 29.357 0.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.445 28.276 1.428 1.00 0.00 H new ATOM 474 N VAL A 35 4.324 24.192 0.761 1.00 0.00 N ATOM 475 CA VAL A 35 3.439 23.547 -0.201 1.00 0.00 C ATOM 476 C VAL A 35 4.020 23.609 -1.609 1.00 0.00 C ATOM 477 O VAL A 35 4.169 24.687 -2.183 1.00 0.00 O ATOM 478 CB VAL A 35 2.043 24.198 -0.204 1.00 0.00 C ATOM 479 CG1 VAL A 35 1.128 23.494 -1.194 1.00 0.00 C ATOM 480 CG2 VAL A 35 1.445 24.180 1.194 1.00 0.00 C ATOM 0 H VAL A 35 3.878 24.916 1.324 1.00 0.00 H new ATOM 0 HA VAL A 35 3.345 22.505 0.105 1.00 0.00 H new ATOM 0 HB VAL A 35 2.146 25.237 -0.517 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.146 23.968 -1.182 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.553 23.564 -2.195 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.028 22.445 -0.915 1.00 0.00 H new ATOM 0 HG21 VAL A 35 0.459 24.644 1.174 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.355 23.150 1.538 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.092 24.734 1.874 1.00 0.00 H new ATOM 490 N ALA A 36 4.346 22.444 -2.160 1.00 0.00 N ATOM 491 CA ALA A 36 4.908 22.365 -3.503 1.00 0.00 C ATOM 492 C ALA A 36 4.600 21.019 -4.149 1.00 0.00 C ATOM 493 O ALA A 36 4.415 20.007 -3.473 1.00 0.00 O ATOM 494 CB ALA A 36 6.411 22.601 -3.461 1.00 0.00 C ATOM 0 H ALA A 36 4.231 21.542 -1.697 1.00 0.00 H new ATOM 0 HA ALA A 36 4.446 23.144 -4.110 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.817 22.539 -4.471 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.613 23.590 -3.049 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.881 21.843 -2.834 1.00 0.00 H new ATOM 500 N PRO A 37 4.543 21.004 -5.489 1.00 0.00 N ATOM 501 CA PRO A 37 4.257 19.787 -6.255 1.00 0.00 C ATOM 502 C PRO A 37 5.402 18.782 -6.195 1.00 0.00 C ATOM 503 O PRO A 37 6.558 19.127 -6.440 1.00 0.00 O ATOM 504 CB PRO A 37 4.074 20.304 -7.685 1.00 0.00 C ATOM 505 CG PRO A 37 4.856 21.571 -7.733 1.00 0.00 C ATOM 506 CD PRO A 37 4.754 22.173 -6.359 1.00 0.00 C ATOM 0 HA PRO A 37 3.390 19.254 -5.865 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.442 19.584 -8.416 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.022 20.479 -7.911 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.895 21.378 -7.998 1.00 0.00 H new ATOM 0 HG3 PRO A 37 4.455 22.249 -8.487 1.00 0.00 H new ATOM 0 HD2 PRO A 37 5.660 22.716 -6.090 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.927 22.880 -6.290 1.00 0.00 H new ATOM 514 N VAL A 38 5.073 17.536 -5.868 1.00 0.00 N ATOM 515 CA VAL A 38 6.074 16.480 -5.778 1.00 0.00 C ATOM 516 C VAL A 38 5.661 15.260 -6.594 1.00 0.00 C ATOM 517 O VAL A 38 4.530 15.174 -7.070 1.00 0.00 O ATOM 518 CB VAL A 38 6.307 16.051 -4.317 1.00 0.00 C ATOM 519 CG1 VAL A 38 6.476 17.271 -3.423 1.00 0.00 C ATOM 520 CG2 VAL A 38 5.162 15.177 -3.829 1.00 0.00 C ATOM 0 H VAL A 38 4.121 17.234 -5.661 1.00 0.00 H new ATOM 0 HA VAL A 38 7.001 16.887 -6.182 1.00 0.00 H new ATOM 0 HB VAL A 38 7.225 15.466 -4.270 1.00 0.00 H new ATOM 0 HG11 VAL A 38 6.640 16.949 -2.395 1.00 0.00 H new ATOM 0 HG12 VAL A 38 7.333 17.854 -3.761 1.00 0.00 H new ATOM 0 HG13 VAL A 38 5.577 17.885 -3.472 1.00 0.00 H new ATOM 0 HG21 VAL A 38 5.344 14.883 -2.795 1.00 0.00 H new ATOM 0 HG22 VAL A 38 4.227 15.735 -3.889 1.00 0.00 H new ATOM 0 HG23 VAL A 38 5.093 14.286 -4.453 1.00 0.00 H new ATOM 530 N GLU A 39 6.587 14.318 -6.750 1.00 0.00 N ATOM 531 CA GLU A 39 6.318 13.103 -7.509 1.00 0.00 C ATOM 532 C GLU A 39 6.981 11.895 -6.854 1.00 0.00 C ATOM 533 O GLU A 39 8.155 11.942 -6.486 1.00 0.00 O ATOM 534 CB GLU A 39 6.815 13.253 -8.948 1.00 0.00 C ATOM 535 CG GLU A 39 6.383 12.120 -9.863 1.00 0.00 C ATOM 536 CD GLU A 39 5.015 12.353 -10.475 1.00 0.00 C ATOM 537 OE1 GLU A 39 4.775 13.467 -10.986 1.00 0.00 O ATOM 538 OE2 GLU A 39 4.185 11.420 -10.444 1.00 0.00 O ATOM 0 H GLU A 39 7.528 14.373 -6.361 1.00 0.00 H new ATOM 0 HA GLU A 39 5.240 12.943 -7.520 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.448 14.196 -9.354 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.904 13.310 -8.943 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.118 12.001 -10.659 1.00 0.00 H new ATOM 0 HG3 GLU A 39 6.370 11.187 -9.299 1.00 0.00 H new ATOM 545 N TRP A 40 6.221 10.815 -6.712 1.00 0.00 N ATOM 546 CA TRP A 40 6.735 9.594 -6.101 1.00 0.00 C ATOM 547 C TRP A 40 7.373 8.688 -7.149 1.00 0.00 C ATOM 548 O TRP A 40 6.916 8.623 -8.290 1.00 0.00 O ATOM 549 CB TRP A 40 5.611 8.848 -5.381 1.00 0.00 C ATOM 550 CG TRP A 40 4.876 9.697 -4.388 1.00 0.00 C ATOM 551 CD1 TRP A 40 4.005 10.712 -4.663 1.00 0.00 C ATOM 552 CD2 TRP A 40 4.949 9.604 -2.961 1.00 0.00 C ATOM 553 NE1 TRP A 40 3.533 11.257 -3.493 1.00 0.00 N ATOM 554 CE2 TRP A 40 4.096 10.594 -2.435 1.00 0.00 C ATOM 555 CE3 TRP A 40 5.651 8.780 -2.077 1.00 0.00 C ATOM 556 CZ2 TRP A 40 3.929 10.781 -1.065 1.00 0.00 C ATOM 557 CZ3 TRP A 40 5.484 8.967 -0.718 1.00 0.00 C ATOM 558 CH2 TRP A 40 4.628 9.960 -0.223 1.00 0.00 C ATOM 0 H TRP A 40 5.247 10.760 -7.011 1.00 0.00 H new ATOM 0 HA TRP A 40 7.499 9.874 -5.376 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.904 8.471 -6.120 1.00 0.00 H new ATOM 0 HB3 TRP A 40 6.029 7.982 -4.869 1.00 0.00 H new ATOM 0 HD1 TRP A 40 3.728 11.039 -5.654 1.00 0.00 H new ATOM 0 HE1 TRP A 40 2.871 12.030 -3.424 1.00 0.00 H new ATOM 0 HE3 TRP A 40 6.312 8.011 -2.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.271 11.547 -0.681 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 6.022 8.337 -0.025 1.00 0.00 H new ATOM 0 HH2 TRP A 40 4.518 10.080 0.845 1.00 0.00 H new ATOM 569 N LYS A 41 8.432 7.989 -6.754 1.00 0.00 N ATOM 570 CA LYS A 41 9.133 7.085 -7.658 1.00 0.00 C ATOM 571 C LYS A 41 9.489 5.780 -6.954 1.00 0.00 C ATOM 572 O LYS A 41 9.757 5.763 -5.752 1.00 0.00 O ATOM 573 CB LYS A 41 10.403 7.750 -8.194 1.00 0.00 C ATOM 574 CG LYS A 41 10.186 8.526 -9.482 1.00 0.00 C ATOM 575 CD LYS A 41 11.434 8.530 -10.348 1.00 0.00 C ATOM 576 CE LYS A 41 11.184 9.215 -11.683 1.00 0.00 C ATOM 577 NZ LYS A 41 12.433 9.793 -12.252 1.00 0.00 N ATOM 0 H LYS A 41 8.824 8.031 -5.813 1.00 0.00 H new ATOM 0 HA LYS A 41 8.469 6.858 -8.492 1.00 0.00 H new ATOM 0 HB2 LYS A 41 10.798 8.425 -7.435 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.160 6.984 -8.364 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.358 8.086 -10.038 1.00 0.00 H new ATOM 0 HG3 LYS A 41 9.902 9.552 -9.246 1.00 0.00 H new ATOM 0 HD2 LYS A 41 12.241 9.039 -9.822 1.00 0.00 H new ATOM 0 HD3 LYS A 41 11.762 7.505 -10.520 1.00 0.00 H new ATOM 0 HE2 LYS A 41 10.763 8.497 -12.386 1.00 0.00 H new ATOM 0 HE3 LYS A 41 10.444 10.005 -11.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 12.289 10.006 -13.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 12.673 10.668 -11.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 13.210 9.109 -12.150 1.00 0.00 H new ATOM 591 N LYS A 42 9.491 4.687 -7.709 1.00 0.00 N ATOM 592 CA LYS A 42 9.817 3.376 -7.159 1.00 0.00 C ATOM 593 C LYS A 42 11.124 2.850 -7.744 1.00 0.00 C ATOM 594 O LYS A 42 11.415 1.658 -7.665 1.00 0.00 O ATOM 595 CB LYS A 42 8.684 2.386 -7.441 1.00 0.00 C ATOM 596 CG LYS A 42 8.855 1.050 -6.739 1.00 0.00 C ATOM 597 CD LYS A 42 7.558 0.259 -6.723 1.00 0.00 C ATOM 598 CE LYS A 42 7.811 -1.221 -6.480 1.00 0.00 C ATOM 599 NZ LYS A 42 8.407 -1.885 -7.673 1.00 0.00 N ATOM 0 H LYS A 42 9.270 4.683 -8.705 1.00 0.00 H new ATOM 0 HA LYS A 42 9.939 3.482 -6.081 1.00 0.00 H new ATOM 0 HB2 LYS A 42 7.738 2.831 -7.132 1.00 0.00 H new ATOM 0 HB3 LYS A 42 8.620 2.217 -8.516 1.00 0.00 H new ATOM 0 HG2 LYS A 42 9.630 0.470 -7.241 1.00 0.00 H new ATOM 0 HG3 LYS A 42 9.194 1.216 -5.716 1.00 0.00 H new ATOM 0 HD2 LYS A 42 6.902 0.650 -5.945 1.00 0.00 H new ATOM 0 HD3 LYS A 42 7.039 0.389 -7.673 1.00 0.00 H new ATOM 0 HE2 LYS A 42 8.479 -1.340 -5.627 1.00 0.00 H new ATOM 0 HE3 LYS A 42 6.873 -1.712 -6.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 8.331 -2.917 -7.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 7.898 -1.584 -8.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 9.409 -1.618 -7.755 1.00 0.00 H new ATOM 613 N GLY A 43 11.908 3.749 -8.331 1.00 0.00 N ATOM 614 CA GLY A 43 13.175 3.355 -8.919 1.00 0.00 C ATOM 615 C GLY A 43 13.526 4.177 -10.144 1.00 0.00 C ATOM 616 O GLY A 43 13.256 5.376 -10.211 1.00 0.00 O ATOM 0 H GLY A 43 11.689 4.742 -8.410 1.00 0.00 H new ATOM 0 HA2 GLY A 43 13.965 3.460 -8.176 1.00 0.00 H new ATOM 0 HA3 GLY A 43 13.133 2.301 -9.192 1.00 0.00 H new ATOM 620 N PRO A 44 14.145 3.527 -11.141 1.00 0.00 N ATOM 621 CA PRO A 44 14.548 4.187 -12.386 1.00 0.00 C ATOM 622 C PRO A 44 13.352 4.574 -13.250 1.00 0.00 C ATOM 623 O PRO A 44 13.515 5.076 -14.361 1.00 0.00 O ATOM 624 CB PRO A 44 15.395 3.125 -13.092 1.00 0.00 C ATOM 625 CG PRO A 44 14.904 1.827 -12.551 1.00 0.00 C ATOM 626 CD PRO A 44 14.499 2.098 -11.128 1.00 0.00 C ATOM 0 HA PRO A 44 15.078 5.121 -12.199 1.00 0.00 H new ATOM 0 HB2 PRO A 44 15.271 3.175 -14.174 1.00 0.00 H new ATOM 0 HB3 PRO A 44 16.456 3.264 -12.886 1.00 0.00 H new ATOM 0 HG2 PRO A 44 14.060 1.456 -13.133 1.00 0.00 H new ATOM 0 HG3 PRO A 44 15.683 1.066 -12.597 1.00 0.00 H new ATOM 0 HD2 PRO A 44 13.655 1.478 -10.825 1.00 0.00 H new ATOM 0 HD3 PRO A 44 15.312 1.892 -10.432 1.00 0.00 H new ATOM 634 N GLU A 45 12.151 4.338 -12.730 1.00 0.00 N ATOM 635 CA GLU A 45 10.929 4.662 -13.456 1.00 0.00 C ATOM 636 C GLU A 45 10.113 5.712 -12.706 1.00 0.00 C ATOM 637 O GLU A 45 10.440 6.078 -11.577 1.00 0.00 O ATOM 638 CB GLU A 45 10.086 3.403 -13.669 1.00 0.00 C ATOM 639 CG GLU A 45 10.402 2.672 -14.963 1.00 0.00 C ATOM 640 CD GLU A 45 11.746 1.970 -14.924 1.00 0.00 C ATOM 641 OE1 GLU A 45 12.780 2.665 -15.008 1.00 0.00 O ATOM 642 OE2 GLU A 45 11.764 0.727 -14.810 1.00 0.00 O ATOM 0 H GLU A 45 11.999 3.924 -11.810 1.00 0.00 H new ATOM 0 HA GLU A 45 11.211 5.070 -14.427 1.00 0.00 H new ATOM 0 HB2 GLU A 45 10.243 2.725 -12.830 1.00 0.00 H new ATOM 0 HB3 GLU A 45 9.031 3.677 -13.664 1.00 0.00 H new ATOM 0 HG2 GLU A 45 9.620 1.940 -15.163 1.00 0.00 H new ATOM 0 HG3 GLU A 45 10.392 3.383 -15.789 1.00 0.00 H new ATOM 649 N THR A 46 9.050 6.193 -13.343 1.00 0.00 N ATOM 650 CA THR A 46 8.188 7.201 -12.738 1.00 0.00 C ATOM 651 C THR A 46 6.785 6.655 -12.504 1.00 0.00 C ATOM 652 O THR A 46 6.234 5.946 -13.347 1.00 0.00 O ATOM 653 CB THR A 46 8.096 8.462 -13.618 1.00 0.00 C ATOM 654 OG1 THR A 46 9.356 8.709 -14.254 1.00 0.00 O ATOM 655 CG2 THR A 46 7.696 9.672 -12.789 1.00 0.00 C ATOM 0 H THR A 46 8.765 5.901 -14.278 1.00 0.00 H new ATOM 0 HA THR A 46 8.636 7.467 -11.780 1.00 0.00 H new ATOM 0 HB THR A 46 7.333 8.293 -14.378 1.00 0.00 H new ATOM 0 HG1 THR A 46 9.289 9.511 -14.813 1.00 0.00 H new ATOM 0 HG21 THR A 46 7.638 10.550 -13.432 1.00 0.00 H new ATOM 0 HG22 THR A 46 6.724 9.493 -12.330 1.00 0.00 H new ATOM 0 HG23 THR A 46 8.440 9.841 -12.010 1.00 0.00 H new ATOM 663 N LEU A 47 6.210 6.990 -11.354 1.00 0.00 N ATOM 664 CA LEU A 47 4.868 6.533 -11.008 1.00 0.00 C ATOM 665 C LEU A 47 3.834 7.621 -11.286 1.00 0.00 C ATOM 666 O LEU A 47 4.180 8.731 -11.691 1.00 0.00 O ATOM 667 CB LEU A 47 4.810 6.124 -9.535 1.00 0.00 C ATOM 668 CG LEU A 47 5.558 4.843 -9.165 1.00 0.00 C ATOM 669 CD1 LEU A 47 5.425 4.558 -7.677 1.00 0.00 C ATOM 670 CD2 LEU A 47 5.040 3.668 -9.983 1.00 0.00 C ATOM 0 H LEU A 47 6.652 7.576 -10.646 1.00 0.00 H new ATOM 0 HA LEU A 47 4.635 5.668 -11.628 1.00 0.00 H new ATOM 0 HB2 LEU A 47 5.211 6.941 -8.936 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.764 6.005 -9.252 1.00 0.00 H new ATOM 0 HG LEU A 47 6.614 4.983 -9.394 1.00 0.00 H new ATOM 0 HD11 LEU A 47 5.964 3.643 -7.432 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.844 5.388 -7.109 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.372 4.438 -7.422 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.584 2.765 -9.707 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.977 3.527 -9.785 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.188 3.870 -11.044 1.00 0.00 H new ATOM 682 N ARG A 48 2.565 7.294 -11.065 1.00 0.00 N ATOM 683 CA ARG A 48 1.482 8.243 -11.291 1.00 0.00 C ATOM 684 C ARG A 48 0.310 7.963 -10.354 1.00 0.00 C ATOM 685 O ARG A 48 0.266 6.926 -9.691 1.00 0.00 O ATOM 686 CB ARG A 48 1.013 8.177 -12.745 1.00 0.00 C ATOM 687 CG ARG A 48 1.838 9.036 -13.690 1.00 0.00 C ATOM 688 CD ARG A 48 1.561 8.688 -15.144 1.00 0.00 C ATOM 689 NE ARG A 48 0.355 9.342 -15.644 1.00 0.00 N ATOM 690 CZ ARG A 48 0.267 10.648 -15.871 1.00 0.00 C ATOM 691 NH1 ARG A 48 1.310 11.435 -15.645 1.00 0.00 N ATOM 692 NH2 ARG A 48 -0.865 11.169 -16.326 1.00 0.00 N ATOM 0 H ARG A 48 2.262 6.380 -10.730 1.00 0.00 H new ATOM 0 HA ARG A 48 1.860 9.244 -11.084 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.050 7.141 -13.083 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -0.029 8.493 -12.797 1.00 0.00 H new ATOM 0 HG2 ARG A 48 1.613 10.088 -13.517 1.00 0.00 H new ATOM 0 HG3 ARG A 48 2.898 8.898 -13.477 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.413 8.983 -15.756 1.00 0.00 H new ATOM 0 HD3 ARG A 48 1.455 7.608 -15.244 1.00 0.00 H new ATOM 0 HE ARG A 48 -0.465 8.764 -15.829 1.00 0.00 H new ATOM 0 HH11 ARG A 48 2.182 11.038 -15.296 1.00 0.00 H new ATOM 0 HH12 ARG A 48 1.240 12.437 -15.820 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -1.669 10.567 -16.502 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -0.931 12.172 -16.500 1.00 0.00 H new ATOM 706 N ASP A 49 -0.636 8.894 -10.305 1.00 0.00 N ATOM 707 CA ASP A 49 -1.809 8.747 -9.450 1.00 0.00 C ATOM 708 C ASP A 49 -3.030 8.340 -10.268 1.00 0.00 C ATOM 709 O ASP A 49 -3.523 9.109 -11.092 1.00 0.00 O ATOM 710 CB ASP A 49 -2.091 10.054 -8.706 1.00 0.00 C ATOM 711 CG ASP A 49 -2.636 11.134 -9.619 1.00 0.00 C ATOM 712 OD1 ASP A 49 -1.881 11.607 -10.495 1.00 0.00 O ATOM 713 OD2 ASP A 49 -3.817 11.508 -9.458 1.00 0.00 O ATOM 0 H ASP A 49 -0.614 9.758 -10.847 1.00 0.00 H new ATOM 0 HA ASP A 49 -1.602 7.961 -8.723 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.805 9.866 -7.904 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.172 10.408 -8.238 1.00 0.00 H new ATOM 756 N TYR A 53 -2.047 3.039 -7.594 1.00 0.00 N ATOM 757 CA TYR A 53 -1.342 4.010 -6.765 1.00 0.00 C ATOM 758 C TYR A 53 -2.181 5.269 -6.568 1.00 0.00 C ATOM 759 O TYR A 53 -2.476 5.988 -7.522 1.00 0.00 O ATOM 760 CB TYR A 53 0.002 4.374 -7.400 1.00 0.00 C ATOM 761 CG TYR A 53 0.995 3.234 -7.409 1.00 0.00 C ATOM 762 CD1 TYR A 53 1.827 3.004 -6.320 1.00 0.00 C ATOM 763 CD2 TYR A 53 1.104 2.389 -8.506 1.00 0.00 C ATOM 764 CE1 TYR A 53 2.737 1.964 -6.323 1.00 0.00 C ATOM 765 CE2 TYR A 53 2.010 1.346 -8.517 1.00 0.00 C ATOM 766 CZ TYR A 53 2.825 1.138 -7.424 1.00 0.00 C ATOM 767 OH TYR A 53 3.729 0.102 -7.432 1.00 0.00 O ATOM 0 HA TYR A 53 -1.165 3.556 -5.790 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.167 4.705 -8.424 1.00 0.00 H new ATOM 0 HB3 TYR A 53 0.433 5.217 -6.860 1.00 0.00 H new ATOM 0 HD1 TYR A 53 1.761 3.649 -5.456 1.00 0.00 H new ATOM 0 HD2 TYR A 53 0.470 2.550 -9.365 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.376 1.799 -5.468 1.00 0.00 H new ATOM 0 HE2 TYR A 53 2.080 0.697 -9.377 1.00 0.00 H new ATOM 0 HH TYR A 53 3.663 -0.384 -8.281 1.00 0.00 H new ATOM 777 N SER A 54 -2.561 5.529 -5.321 1.00 0.00 N ATOM 778 CA SER A 54 -3.369 6.699 -4.996 1.00 0.00 C ATOM 779 C SER A 54 -2.626 7.622 -4.035 1.00 0.00 C ATOM 780 O SER A 54 -2.303 7.237 -2.911 1.00 0.00 O ATOM 781 CB SER A 54 -4.702 6.269 -4.381 1.00 0.00 C ATOM 782 OG SER A 54 -5.695 6.105 -5.378 1.00 0.00 O ATOM 0 H SER A 54 -2.322 4.945 -4.519 1.00 0.00 H new ATOM 0 HA SER A 54 -3.563 7.245 -5.919 1.00 0.00 H new ATOM 0 HB2 SER A 54 -4.570 5.333 -3.837 1.00 0.00 H new ATOM 0 HB3 SER A 54 -5.029 7.015 -3.657 1.00 0.00 H new ATOM 0 HG SER A 54 -6.537 5.828 -4.959 1.00 0.00 H new ATOM 788 N LEU A 55 -2.358 8.842 -4.486 1.00 0.00 N ATOM 789 CA LEU A 55 -1.653 9.823 -3.668 1.00 0.00 C ATOM 790 C LEU A 55 -2.410 11.147 -3.631 1.00 0.00 C ATOM 791 O LEU A 55 -3.026 11.550 -4.618 1.00 0.00 O ATOM 792 CB LEU A 55 -0.239 10.045 -4.207 1.00 0.00 C ATOM 793 CG LEU A 55 -0.057 9.846 -5.712 1.00 0.00 C ATOM 794 CD1 LEU A 55 1.073 10.722 -6.233 1.00 0.00 C ATOM 795 CD2 LEU A 55 0.212 8.382 -6.028 1.00 0.00 C ATOM 0 H LEU A 55 -2.618 9.176 -5.414 1.00 0.00 H new ATOM 0 HA LEU A 55 -1.590 9.434 -2.652 1.00 0.00 H new ATOM 0 HB2 LEU A 55 0.070 11.060 -3.955 1.00 0.00 H new ATOM 0 HB3 LEU A 55 0.438 9.367 -3.686 1.00 0.00 H new ATOM 0 HG LEU A 55 -0.979 10.141 -6.212 1.00 0.00 H new ATOM 0 HD11 LEU A 55 1.188 10.567 -7.306 1.00 0.00 H new ATOM 0 HD12 LEU A 55 0.840 11.769 -6.040 1.00 0.00 H new ATOM 0 HD13 LEU A 55 2.001 10.458 -5.727 1.00 0.00 H new ATOM 0 HD21 LEU A 55 0.339 8.259 -7.104 1.00 0.00 H new ATOM 0 HD22 LEU A 55 1.119 8.060 -5.517 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -0.629 7.776 -5.690 1.00 0.00 H new ATOM 807 N LYS A 56 -2.358 11.821 -2.487 1.00 0.00 N ATOM 808 CA LYS A 56 -3.035 13.101 -2.322 1.00 0.00 C ATOM 809 C LYS A 56 -2.100 14.135 -1.702 1.00 0.00 C ATOM 810 O LYS A 56 -1.273 13.806 -0.852 1.00 0.00 O ATOM 811 CB LYS A 56 -4.279 12.934 -1.447 1.00 0.00 C ATOM 812 CG LYS A 56 -5.328 14.010 -1.670 1.00 0.00 C ATOM 813 CD LYS A 56 -6.526 13.819 -0.755 1.00 0.00 C ATOM 814 CE LYS A 56 -7.542 14.938 -0.926 1.00 0.00 C ATOM 815 NZ LYS A 56 -7.127 16.178 -0.215 1.00 0.00 N ATOM 0 H LYS A 56 -1.854 11.501 -1.660 1.00 0.00 H new ATOM 0 HA LYS A 56 -3.336 13.454 -3.308 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.723 11.958 -1.644 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.980 12.942 -0.399 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -4.887 14.991 -1.494 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -5.656 13.990 -2.709 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -6.999 12.861 -0.969 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -6.192 13.785 0.282 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -7.670 15.153 -1.987 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -8.510 14.610 -0.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -7.846 16.916 -0.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -7.030 15.979 0.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -6.215 16.506 -0.593 1.00 0.00 H new ATOM 829 N GLN A 57 -2.238 15.385 -2.132 1.00 0.00 N ATOM 830 CA GLN A 57 -1.405 16.466 -1.618 1.00 0.00 C ATOM 831 C GLN A 57 -2.094 17.180 -0.460 1.00 0.00 C ATOM 832 O GLN A 57 -3.321 17.174 -0.356 1.00 0.00 O ATOM 833 CB GLN A 57 -1.086 17.465 -2.731 1.00 0.00 C ATOM 834 CG GLN A 57 -0.106 18.549 -2.313 1.00 0.00 C ATOM 835 CD GLN A 57 1.331 18.064 -2.302 1.00 0.00 C ATOM 836 OE1 GLN A 57 1.602 16.885 -2.529 1.00 0.00 O ATOM 837 NE2 GLN A 57 2.261 18.974 -2.036 1.00 0.00 N ATOM 0 H GLN A 57 -2.918 15.674 -2.835 1.00 0.00 H new ATOM 0 HA GLN A 57 -0.475 16.032 -1.251 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -0.676 16.926 -3.585 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -2.012 17.933 -3.064 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -0.195 19.396 -2.994 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -0.371 18.910 -1.319 1.00 0.00 H new ATOM 0 HE21 GLN A 57 1.991 19.941 -1.854 1.00 0.00 H new ATOM 0 HE22 GLN A 57 3.245 18.706 -2.014 1.00 0.00 H new ATOM 846 N ASP A 58 -1.297 17.793 0.408 1.00 0.00 N ATOM 847 CA ASP A 58 -1.831 18.512 1.559 1.00 0.00 C ATOM 848 C ASP A 58 -0.851 19.581 2.034 1.00 0.00 C ATOM 849 O ASP A 58 0.320 19.575 1.657 1.00 0.00 O ATOM 850 CB ASP A 58 -2.135 17.539 2.699 1.00 0.00 C ATOM 851 CG ASP A 58 -3.488 16.872 2.545 1.00 0.00 C ATOM 852 OD1 ASP A 58 -4.492 17.597 2.388 1.00 0.00 O ATOM 853 OD2 ASP A 58 -3.542 15.625 2.583 1.00 0.00 O ATOM 0 H ASP A 58 -0.280 17.807 0.337 1.00 0.00 H new ATOM 0 HA ASP A 58 -2.756 19.002 1.253 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -1.359 16.775 2.737 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -2.103 18.074 3.648 1.00 0.00 H new ATOM 858 N GLY A 59 -1.339 20.498 2.864 1.00 0.00 N ATOM 859 CA GLY A 59 -0.493 21.561 3.375 1.00 0.00 C ATOM 860 C GLY A 59 0.847 21.050 3.865 1.00 0.00 C ATOM 861 O GLY A 59 0.934 20.423 4.921 1.00 0.00 O ATOM 0 H GLY A 59 -2.305 20.524 3.192 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -0.332 22.301 2.591 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -1.006 22.068 4.192 1.00 0.00 H new ATOM 865 N THR A 60 1.898 21.317 3.095 1.00 0.00 N ATOM 866 CA THR A 60 3.240 20.878 3.454 1.00 0.00 C ATOM 867 C THR A 60 3.245 19.413 3.877 1.00 0.00 C ATOM 868 O THR A 60 4.063 18.997 4.697 1.00 0.00 O ATOM 869 CB THR A 60 3.824 21.732 4.596 1.00 0.00 C ATOM 870 OG1 THR A 60 2.970 21.664 5.744 1.00 0.00 O ATOM 871 CG2 THR A 60 3.984 23.180 4.161 1.00 0.00 C ATOM 0 H THR A 60 1.845 21.836 2.218 1.00 0.00 H new ATOM 0 HA THR A 60 3.860 20.999 2.566 1.00 0.00 H new ATOM 0 HB THR A 60 4.807 21.336 4.851 1.00 0.00 H new ATOM 0 HG1 THR A 60 2.357 20.905 5.651 1.00 0.00 H new ATOM 0 HG21 THR A 60 4.398 23.763 4.984 1.00 0.00 H new ATOM 0 HG22 THR A 60 4.657 23.231 3.305 1.00 0.00 H new ATOM 0 HG23 THR A 60 3.012 23.586 3.882 1.00 0.00 H new ATOM 879 N ARG A 61 2.327 18.636 3.312 1.00 0.00 N ATOM 880 CA ARG A 61 2.226 17.217 3.631 1.00 0.00 C ATOM 881 C ARG A 61 1.785 16.415 2.410 1.00 0.00 C ATOM 882 O ARG A 61 0.956 16.872 1.621 1.00 0.00 O ATOM 883 CB ARG A 61 1.239 17.000 4.780 1.00 0.00 C ATOM 884 CG ARG A 61 1.873 17.109 6.156 1.00 0.00 C ATOM 885 CD ARG A 61 0.834 17.401 7.227 1.00 0.00 C ATOM 886 NE ARG A 61 0.270 16.177 7.791 1.00 0.00 N ATOM 887 CZ ARG A 61 0.947 15.354 8.584 1.00 0.00 C ATOM 888 NH1 ARG A 61 2.205 15.622 8.905 1.00 0.00 N ATOM 889 NH2 ARG A 61 0.365 14.259 9.057 1.00 0.00 N ATOM 0 H ARG A 61 1.643 18.965 2.631 1.00 0.00 H new ATOM 0 HA ARG A 61 3.212 16.868 3.937 1.00 0.00 H new ATOM 0 HB2 ARG A 61 0.435 17.732 4.701 1.00 0.00 H new ATOM 0 HB3 ARG A 61 0.784 16.015 4.676 1.00 0.00 H new ATOM 0 HG2 ARG A 61 2.391 16.180 6.394 1.00 0.00 H new ATOM 0 HG3 ARG A 61 2.623 17.900 6.150 1.00 0.00 H new ATOM 0 HD2 ARG A 61 1.289 17.990 8.023 1.00 0.00 H new ATOM 0 HD3 ARG A 61 0.034 18.006 6.800 1.00 0.00 H new ATOM 0 HE ARG A 61 -0.696 15.942 7.564 1.00 0.00 H new ATOM 0 HH11 ARG A 61 2.656 16.462 8.543 1.00 0.00 H new ATOM 0 HH12 ARG A 61 2.722 14.988 9.514 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -0.603 14.049 8.812 1.00 0.00 H new ATOM 0 HH22 ARG A 61 0.885 13.627 9.666 1.00 0.00 H new ATOM 903 N CYS A 62 2.345 15.220 2.260 1.00 0.00 N ATOM 904 CA CYS A 62 2.012 14.355 1.134 1.00 0.00 C ATOM 905 C CYS A 62 1.778 12.922 1.600 1.00 0.00 C ATOM 906 O CYS A 62 2.585 12.361 2.340 1.00 0.00 O ATOM 907 CB CYS A 62 3.128 14.389 0.089 1.00 0.00 C ATOM 908 SG CYS A 62 3.489 16.041 -0.552 1.00 0.00 S ATOM 0 H CYS A 62 3.032 14.828 2.904 1.00 0.00 H new ATOM 0 HA CYS A 62 1.092 14.726 0.683 1.00 0.00 H new ATOM 0 HB2 CYS A 62 4.036 13.975 0.529 1.00 0.00 H new ATOM 0 HB3 CYS A 62 2.852 13.740 -0.743 1.00 0.00 H new ATOM 0 HG CYS A 62 2.798 16.247 -1.634 1.00 0.00 H new ATOM 914 N GLU A 63 0.668 12.336 1.162 1.00 0.00 N ATOM 915 CA GLU A 63 0.328 10.968 1.537 1.00 0.00 C ATOM 916 C GLU A 63 0.231 10.074 0.304 1.00 0.00 C ATOM 917 O GLU A 63 -0.481 10.389 -0.651 1.00 0.00 O ATOM 918 CB GLU A 63 -0.995 10.941 2.305 1.00 0.00 C ATOM 919 CG GLU A 63 -1.419 9.547 2.737 1.00 0.00 C ATOM 920 CD GLU A 63 -2.559 9.568 3.737 1.00 0.00 C ATOM 921 OE1 GLU A 63 -2.312 9.921 4.910 1.00 0.00 O ATOM 922 OE2 GLU A 63 -3.696 9.231 3.348 1.00 0.00 O ATOM 0 H GLU A 63 -0.010 12.786 0.548 1.00 0.00 H new ATOM 0 HA GLU A 63 1.121 10.586 2.180 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -0.906 11.575 3.188 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -1.777 11.372 1.680 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -1.721 8.975 1.860 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -0.565 9.031 3.176 1.00 0.00 H new ATOM 929 N LEU A 64 0.951 8.959 0.332 1.00 0.00 N ATOM 930 CA LEU A 64 0.948 8.018 -0.783 1.00 0.00 C ATOM 931 C LEU A 64 0.389 6.665 -0.353 1.00 0.00 C ATOM 932 O LEU A 64 0.889 6.048 0.587 1.00 0.00 O ATOM 933 CB LEU A 64 2.364 7.845 -1.335 1.00 0.00 C ATOM 934 CG LEU A 64 2.613 6.584 -2.163 1.00 0.00 C ATOM 935 CD1 LEU A 64 2.040 6.743 -3.563 1.00 0.00 C ATOM 936 CD2 LEU A 64 4.101 6.272 -2.226 1.00 0.00 C ATOM 0 H LEU A 64 1.545 8.684 1.114 1.00 0.00 H new ATOM 0 HA LEU A 64 0.307 8.423 -1.566 1.00 0.00 H new ATOM 0 HB2 LEU A 64 2.601 8.712 -1.951 1.00 0.00 H new ATOM 0 HB3 LEU A 64 3.062 7.849 -0.498 1.00 0.00 H new ATOM 0 HG LEU A 64 2.108 5.749 -1.678 1.00 0.00 H new ATOM 0 HD11 LEU A 64 2.227 5.836 -4.138 1.00 0.00 H new ATOM 0 HD12 LEU A 64 0.966 6.917 -3.499 1.00 0.00 H new ATOM 0 HD13 LEU A 64 2.516 7.590 -4.057 1.00 0.00 H new ATOM 0 HD21 LEU A 64 4.259 5.371 -2.819 1.00 0.00 H new ATOM 0 HD22 LEU A 64 4.629 7.107 -2.687 1.00 0.00 H new ATOM 0 HD23 LEU A 64 4.483 6.114 -1.217 1.00 0.00 H new ATOM 948 N GLN A 65 -0.648 6.211 -1.048 1.00 0.00 N ATOM 949 CA GLN A 65 -1.273 4.931 -0.738 1.00 0.00 C ATOM 950 C GLN A 65 -1.073 3.937 -1.877 1.00 0.00 C ATOM 951 O GLN A 65 -1.233 4.280 -3.049 1.00 0.00 O ATOM 952 CB GLN A 65 -2.767 5.121 -0.468 1.00 0.00 C ATOM 953 CG GLN A 65 -3.077 5.575 0.949 1.00 0.00 C ATOM 954 CD GLN A 65 -4.404 6.299 1.053 1.00 0.00 C ATOM 955 OE1 GLN A 65 -4.509 7.479 0.716 1.00 0.00 O ATOM 956 NE2 GLN A 65 -5.428 5.595 1.521 1.00 0.00 N ATOM 0 H GLN A 65 -1.073 6.710 -1.829 1.00 0.00 H new ATOM 0 HA GLN A 65 -0.797 4.531 0.157 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.164 5.854 -1.170 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -3.285 4.181 -0.661 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -3.088 4.708 1.610 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -2.281 6.232 1.298 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -5.296 4.620 1.789 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -6.346 6.030 1.613 1.00 0.00 H new ATOM 965 N ILE A 66 -0.720 2.705 -1.526 1.00 0.00 N ATOM 966 CA ILE A 66 -0.498 1.662 -2.519 1.00 0.00 C ATOM 967 C ILE A 66 -1.526 0.543 -2.381 1.00 0.00 C ATOM 968 O ILE A 66 -1.377 -0.352 -1.549 1.00 0.00 O ATOM 969 CB ILE A 66 0.915 1.062 -2.399 1.00 0.00 C ATOM 970 CG1 ILE A 66 1.968 2.173 -2.425 1.00 0.00 C ATOM 971 CG2 ILE A 66 1.164 0.064 -3.521 1.00 0.00 C ATOM 972 CD1 ILE A 66 3.223 1.833 -1.651 1.00 0.00 C ATOM 0 H ILE A 66 -0.582 2.405 -0.561 1.00 0.00 H new ATOM 0 HA ILE A 66 -0.603 2.131 -3.497 1.00 0.00 H new ATOM 0 HB ILE A 66 0.991 0.536 -1.447 1.00 0.00 H new ATOM 0 HG12 ILE A 66 2.235 2.385 -3.460 1.00 0.00 H new ATOM 0 HG13 ILE A 66 1.533 3.084 -2.015 1.00 0.00 H new ATOM 0 HG21 ILE A 66 2.167 -0.351 -3.423 1.00 0.00 H new ATOM 0 HG22 ILE A 66 0.431 -0.740 -3.462 1.00 0.00 H new ATOM 0 HG23 ILE A 66 1.073 0.568 -4.483 1.00 0.00 H new ATOM 0 HD11 ILE A 66 3.925 2.665 -1.712 1.00 0.00 H new ATOM 0 HD12 ILE A 66 2.968 1.650 -0.607 1.00 0.00 H new ATOM 0 HD13 ILE A 66 3.681 0.940 -2.075 1.00 0.00 H new ATOM 984 N HIS A 67 -2.569 0.600 -3.203 1.00 0.00 N ATOM 985 CA HIS A 67 -3.621 -0.409 -3.175 1.00 0.00 C ATOM 986 C HIS A 67 -3.136 -1.717 -3.792 1.00 0.00 C ATOM 987 O HIS A 67 -2.216 -1.725 -4.611 1.00 0.00 O ATOM 988 CB HIS A 67 -4.858 0.092 -3.919 1.00 0.00 C ATOM 989 CG HIS A 67 -5.448 1.337 -3.331 1.00 0.00 C ATOM 990 ND1 HIS A 67 -6.428 1.319 -2.361 1.00 0.00 N ATOM 991 CD2 HIS A 67 -5.190 2.642 -3.580 1.00 0.00 C ATOM 992 CE1 HIS A 67 -6.748 2.560 -2.040 1.00 0.00 C ATOM 993 NE2 HIS A 67 -6.011 3.382 -2.765 1.00 0.00 N ATOM 0 H HIS A 67 -2.708 1.335 -3.897 1.00 0.00 H new ATOM 0 HA HIS A 67 -3.884 -0.595 -2.134 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -4.594 0.281 -4.959 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -5.614 -0.693 -3.920 1.00 0.00 H new ATOM 0 HD1 HIS A 67 -6.841 0.479 -1.955 1.00 0.00 H new ATOM 0 HD2 HIS A 67 -4.472 3.029 -4.288 1.00 0.00 H new ATOM 0 HE1 HIS A 67 -7.487 2.853 -1.309 1.00 0.00 H new ATOM 1002 N ASP A 68 -3.759 -2.821 -3.395 1.00 0.00 N ATOM 1003 CA ASP A 68 -3.391 -4.135 -3.910 1.00 0.00 C ATOM 1004 C ASP A 68 -1.893 -4.377 -3.759 1.00 0.00 C ATOM 1005 O ASP A 68 -1.225 -4.807 -4.700 1.00 0.00 O ATOM 1006 CB ASP A 68 -3.795 -4.261 -5.380 1.00 0.00 C ATOM 1007 CG ASP A 68 -5.206 -4.791 -5.549 1.00 0.00 C ATOM 1008 OD1 ASP A 68 -6.029 -4.589 -4.632 1.00 0.00 O ATOM 1009 OD2 ASP A 68 -5.486 -5.409 -6.598 1.00 0.00 O ATOM 0 H ASP A 68 -4.522 -2.832 -2.718 1.00 0.00 H new ATOM 0 HA ASP A 68 -3.923 -4.888 -3.329 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -3.716 -3.286 -5.860 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -3.097 -4.925 -5.890 1.00 0.00 H new ATOM 1014 N LEU A 69 -1.371 -4.099 -2.570 1.00 0.00 N ATOM 1015 CA LEU A 69 0.050 -4.286 -2.295 1.00 0.00 C ATOM 1016 C LEU A 69 0.523 -5.651 -2.782 1.00 0.00 C ATOM 1017 O LEU A 69 -0.282 -6.493 -3.182 1.00 0.00 O ATOM 1018 CB LEU A 69 0.322 -4.144 -0.796 1.00 0.00 C ATOM 1019 CG LEU A 69 0.644 -2.732 -0.304 1.00 0.00 C ATOM 1020 CD1 LEU A 69 0.648 -2.685 1.216 1.00 0.00 C ATOM 1021 CD2 LEU A 69 1.984 -2.267 -0.856 1.00 0.00 C ATOM 0 H LEU A 69 -1.910 -3.743 -1.780 1.00 0.00 H new ATOM 0 HA LEU A 69 0.604 -3.517 -2.833 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -0.551 -4.507 -0.253 1.00 0.00 H new ATOM 0 HB3 LEU A 69 1.154 -4.797 -0.534 1.00 0.00 H new ATOM 0 HG LEU A 69 -0.130 -2.056 -0.667 1.00 0.00 H new ATOM 0 HD11 LEU A 69 0.879 -1.673 1.548 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.333 -2.975 1.592 1.00 0.00 H new ATOM 0 HD13 LEU A 69 1.401 -3.373 1.599 1.00 0.00 H new ATOM 0 HD21 LEU A 69 2.197 -1.261 -0.495 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.770 -2.945 -0.523 1.00 0.00 H new ATOM 0 HD23 LEU A 69 1.947 -2.262 -1.945 1.00 0.00 H new ATOM 1033 N SER A 70 1.835 -5.865 -2.744 1.00 0.00 N ATOM 1034 CA SER A 70 2.416 -7.129 -3.183 1.00 0.00 C ATOM 1035 C SER A 70 3.882 -7.224 -2.772 1.00 0.00 C ATOM 1036 O SER A 70 4.607 -6.228 -2.778 1.00 0.00 O ATOM 1037 CB SER A 70 2.290 -7.272 -4.701 1.00 0.00 C ATOM 1038 OG SER A 70 1.030 -7.812 -5.059 1.00 0.00 O ATOM 0 H SER A 70 2.515 -5.180 -2.414 1.00 0.00 H new ATOM 0 HA SER A 70 1.868 -7.939 -2.702 1.00 0.00 H new ATOM 0 HB2 SER A 70 2.419 -6.298 -5.173 1.00 0.00 H new ATOM 0 HB3 SER A 70 3.085 -7.916 -5.076 1.00 0.00 H new ATOM 0 HG SER A 70 0.339 -7.450 -4.466 1.00 0.00 H new ATOM 1044 N VAL A 71 4.313 -8.429 -2.415 1.00 0.00 N ATOM 1045 CA VAL A 71 5.693 -8.657 -2.002 1.00 0.00 C ATOM 1046 C VAL A 71 6.673 -8.055 -3.003 1.00 0.00 C ATOM 1047 O VAL A 71 7.743 -7.578 -2.629 1.00 0.00 O ATOM 1048 CB VAL A 71 5.992 -10.160 -1.847 1.00 0.00 C ATOM 1049 CG1 VAL A 71 5.335 -10.708 -0.589 1.00 0.00 C ATOM 1050 CG2 VAL A 71 5.528 -10.925 -3.077 1.00 0.00 C ATOM 0 H VAL A 71 3.726 -9.263 -2.403 1.00 0.00 H new ATOM 0 HA VAL A 71 5.819 -8.168 -1.036 1.00 0.00 H new ATOM 0 HB VAL A 71 7.070 -10.290 -1.752 1.00 0.00 H new ATOM 0 HG11 VAL A 71 5.557 -11.771 -0.496 1.00 0.00 H new ATOM 0 HG12 VAL A 71 5.721 -10.179 0.283 1.00 0.00 H new ATOM 0 HG13 VAL A 71 4.256 -10.567 -0.651 1.00 0.00 H new ATOM 0 HG21 VAL A 71 5.747 -11.985 -2.950 1.00 0.00 H new ATOM 0 HG22 VAL A 71 4.454 -10.789 -3.206 1.00 0.00 H new ATOM 0 HG23 VAL A 71 6.050 -10.549 -3.957 1.00 0.00 H new ATOM 1060 N ALA A 72 6.298 -8.082 -4.278 1.00 0.00 N ATOM 1061 CA ALA A 72 7.143 -7.537 -5.333 1.00 0.00 C ATOM 1062 C ALA A 72 7.211 -6.016 -5.252 1.00 0.00 C ATOM 1063 O ALA A 72 8.200 -5.407 -5.659 1.00 0.00 O ATOM 1064 CB ALA A 72 6.629 -7.972 -6.698 1.00 0.00 C ATOM 0 H ALA A 72 5.415 -8.475 -4.605 1.00 0.00 H new ATOM 0 HA ALA A 72 8.151 -7.927 -5.195 1.00 0.00 H new ATOM 0 HB1 ALA A 72 7.269 -7.558 -7.477 1.00 0.00 H new ATOM 0 HB2 ALA A 72 6.639 -9.060 -6.761 1.00 0.00 H new ATOM 0 HB3 ALA A 72 5.610 -7.610 -6.835 1.00 0.00 H new ATOM 1070 N ASP A 73 6.153 -5.409 -4.725 1.00 0.00 N ATOM 1071 CA ASP A 73 6.093 -3.958 -4.590 1.00 0.00 C ATOM 1072 C ASP A 73 7.030 -3.476 -3.486 1.00 0.00 C ATOM 1073 O ASP A 73 7.569 -2.372 -3.555 1.00 0.00 O ATOM 1074 CB ASP A 73 4.661 -3.511 -4.292 1.00 0.00 C ATOM 1075 CG ASP A 73 3.870 -3.224 -5.553 1.00 0.00 C ATOM 1076 OD1 ASP A 73 4.481 -2.784 -6.549 1.00 0.00 O ATOM 1077 OD2 ASP A 73 2.640 -3.439 -5.544 1.00 0.00 O ATOM 0 H ASP A 73 5.326 -5.899 -4.384 1.00 0.00 H new ATOM 0 HA ASP A 73 6.414 -3.516 -5.533 1.00 0.00 H new ATOM 0 HB2 ASP A 73 4.154 -4.286 -3.717 1.00 0.00 H new ATOM 0 HB3 ASP A 73 4.685 -2.616 -3.670 1.00 0.00 H new ATOM 1082 N ALA A 74 7.217 -4.310 -2.469 1.00 0.00 N ATOM 1083 CA ALA A 74 8.088 -3.970 -1.352 1.00 0.00 C ATOM 1084 C ALA A 74 9.491 -3.620 -1.836 1.00 0.00 C ATOM 1085 O ALA A 74 10.254 -4.496 -2.242 1.00 0.00 O ATOM 1086 CB ALA A 74 8.143 -5.118 -0.355 1.00 0.00 C ATOM 0 H ALA A 74 6.776 -5.227 -2.396 1.00 0.00 H new ATOM 0 HA ALA A 74 7.673 -3.093 -0.856 1.00 0.00 H new ATOM 0 HB1 ALA A 74 8.798 -4.849 0.474 1.00 0.00 H new ATOM 0 HB2 ALA A 74 7.141 -5.319 0.024 1.00 0.00 H new ATOM 0 HB3 ALA A 74 8.530 -6.010 -0.848 1.00 0.00 H new ATOM 1092 N GLY A 75 9.825 -2.334 -1.792 1.00 0.00 N ATOM 1093 CA GLY A 75 11.135 -1.891 -2.231 1.00 0.00 C ATOM 1094 C GLY A 75 11.549 -0.580 -1.592 1.00 0.00 C ATOM 1095 O GLY A 75 11.603 -0.470 -0.368 1.00 0.00 O ATOM 0 H GLY A 75 9.211 -1.590 -1.460 1.00 0.00 H new ATOM 0 HA2 GLY A 75 11.873 -2.657 -1.992 1.00 0.00 H new ATOM 0 HA3 GLY A 75 11.132 -1.778 -3.315 1.00 0.00 H new ATOM 1099 N GLU A 76 11.842 0.415 -2.423 1.00 0.00 N ATOM 1100 CA GLU A 76 12.255 1.724 -1.931 1.00 0.00 C ATOM 1101 C GLU A 76 11.543 2.840 -2.690 1.00 0.00 C ATOM 1102 O GLU A 76 11.809 3.070 -3.870 1.00 0.00 O ATOM 1103 CB GLU A 76 13.770 1.888 -2.063 1.00 0.00 C ATOM 1104 CG GLU A 76 14.275 3.252 -1.625 1.00 0.00 C ATOM 1105 CD GLU A 76 15.737 3.232 -1.222 1.00 0.00 C ATOM 1106 OE1 GLU A 76 16.135 2.306 -0.484 1.00 0.00 O ATOM 1107 OE2 GLU A 76 16.482 4.141 -1.643 1.00 0.00 O ATOM 0 H GLU A 76 11.801 0.340 -3.439 1.00 0.00 H new ATOM 0 HA GLU A 76 11.980 1.792 -0.878 1.00 0.00 H new ATOM 0 HB2 GLU A 76 14.263 1.119 -1.468 1.00 0.00 H new ATOM 0 HB3 GLU A 76 14.056 1.720 -3.101 1.00 0.00 H new ATOM 0 HG2 GLU A 76 14.136 3.965 -2.438 1.00 0.00 H new ATOM 0 HG3 GLU A 76 13.676 3.605 -0.786 1.00 0.00 H new ATOM 1114 N TYR A 77 10.637 3.529 -2.005 1.00 0.00 N ATOM 1115 CA TYR A 77 9.884 4.619 -2.614 1.00 0.00 C ATOM 1116 C TYR A 77 10.513 5.968 -2.281 1.00 0.00 C ATOM 1117 O TYR A 77 10.611 6.349 -1.115 1.00 0.00 O ATOM 1118 CB TYR A 77 8.431 4.590 -2.140 1.00 0.00 C ATOM 1119 CG TYR A 77 7.680 3.348 -2.564 1.00 0.00 C ATOM 1120 CD1 TYR A 77 7.764 2.175 -1.824 1.00 0.00 C ATOM 1121 CD2 TYR A 77 6.888 3.347 -3.706 1.00 0.00 C ATOM 1122 CE1 TYR A 77 7.080 1.038 -2.208 1.00 0.00 C ATOM 1123 CE2 TYR A 77 6.199 2.215 -4.097 1.00 0.00 C ATOM 1124 CZ TYR A 77 6.299 1.063 -3.345 1.00 0.00 C ATOM 1125 OH TYR A 77 5.616 -0.068 -3.732 1.00 0.00 O ATOM 0 H TYR A 77 10.406 3.352 -1.027 1.00 0.00 H new ATOM 0 HA TYR A 77 9.909 4.484 -3.695 1.00 0.00 H new ATOM 0 HB2 TYR A 77 8.411 4.663 -1.053 1.00 0.00 H new ATOM 0 HB3 TYR A 77 7.914 5.467 -2.528 1.00 0.00 H new ATOM 0 HD1 TYR A 77 8.374 2.152 -0.933 1.00 0.00 H new ATOM 0 HD2 TYR A 77 6.810 4.247 -4.298 1.00 0.00 H new ATOM 0 HE1 TYR A 77 7.156 0.134 -1.621 1.00 0.00 H new ATOM 0 HE2 TYR A 77 5.586 2.232 -4.986 1.00 0.00 H new ATOM 0 HH TYR A 77 6.211 -0.845 -3.675 1.00 0.00 H new ATOM 1135 N SER A 78 10.938 6.688 -3.315 1.00 0.00 N ATOM 1136 CA SER A 78 11.560 7.994 -3.134 1.00 0.00 C ATOM 1137 C SER A 78 10.651 9.105 -3.649 1.00 0.00 C ATOM 1138 O SER A 78 9.869 8.902 -4.579 1.00 0.00 O ATOM 1139 CB SER A 78 12.907 8.045 -3.857 1.00 0.00 C ATOM 1140 OG SER A 78 13.680 6.891 -3.577 1.00 0.00 O ATOM 0 H SER A 78 10.863 6.388 -4.287 1.00 0.00 H new ATOM 0 HA SER A 78 11.722 8.147 -2.067 1.00 0.00 H new ATOM 0 HB2 SER A 78 12.744 8.125 -4.932 1.00 0.00 H new ATOM 0 HB3 SER A 78 13.454 8.936 -3.550 1.00 0.00 H new ATOM 0 HG SER A 78 13.737 6.332 -4.380 1.00 0.00 H new ATOM 1146 N CYS A 79 10.759 10.280 -3.039 1.00 0.00 N ATOM 1147 CA CYS A 79 9.946 11.425 -3.435 1.00 0.00 C ATOM 1148 C CYS A 79 10.826 12.618 -3.793 1.00 0.00 C ATOM 1149 O CYS A 79 11.619 13.085 -2.976 1.00 0.00 O ATOM 1150 CB CYS A 79 8.983 11.806 -2.310 1.00 0.00 C ATOM 1151 SG CYS A 79 7.672 12.945 -2.815 1.00 0.00 S ATOM 0 H CYS A 79 11.401 10.465 -2.269 1.00 0.00 H new ATOM 0 HA CYS A 79 9.370 11.143 -4.317 1.00 0.00 H new ATOM 0 HB2 CYS A 79 8.528 10.899 -1.913 1.00 0.00 H new ATOM 0 HB3 CYS A 79 9.551 12.260 -1.498 1.00 0.00 H new ATOM 0 HG CYS A 79 6.908 13.206 -1.796 1.00 0.00 H new ATOM 1157 N MET A 80 10.681 13.106 -5.021 1.00 0.00 N ATOM 1158 CA MET A 80 11.463 14.244 -5.488 1.00 0.00 C ATOM 1159 C MET A 80 10.670 15.540 -5.355 1.00 0.00 C ATOM 1160 O MET A 80 9.584 15.675 -5.920 1.00 0.00 O ATOM 1161 CB MET A 80 11.885 14.038 -6.944 1.00 0.00 C ATOM 1162 CG MET A 80 12.809 12.848 -7.146 1.00 0.00 C ATOM 1163 SD MET A 80 13.457 12.750 -8.826 1.00 0.00 S ATOM 1164 CE MET A 80 13.943 11.027 -8.901 1.00 0.00 C ATOM 0 H MET A 80 10.029 12.731 -5.710 1.00 0.00 H new ATOM 0 HA MET A 80 12.355 14.319 -4.866 1.00 0.00 H new ATOM 0 HB2 MET A 80 10.994 13.904 -7.557 1.00 0.00 H new ATOM 0 HB3 MET A 80 12.384 14.939 -7.300 1.00 0.00 H new ATOM 0 HG2 MET A 80 13.640 12.914 -6.443 1.00 0.00 H new ATOM 0 HG3 MET A 80 12.269 11.930 -6.915 1.00 0.00 H new ATOM 0 HE1 MET A 80 13.786 10.648 -9.911 1.00 0.00 H new ATOM 0 HE2 MET A 80 14.997 10.934 -8.638 1.00 0.00 H new ATOM 0 HE3 MET A 80 13.342 10.449 -8.199 1.00 0.00 H new ATOM 1174 N CYS A 81 11.218 16.490 -4.605 1.00 0.00 N ATOM 1175 CA CYS A 81 10.560 17.775 -4.397 1.00 0.00 C ATOM 1176 C CYS A 81 11.538 18.927 -4.604 1.00 0.00 C ATOM 1177 O CYS A 81 12.416 19.166 -3.775 1.00 0.00 O ATOM 1178 CB CYS A 81 9.962 17.844 -2.991 1.00 0.00 C ATOM 1179 SG CYS A 81 9.001 19.342 -2.670 1.00 0.00 S ATOM 0 H CYS A 81 12.116 16.395 -4.131 1.00 0.00 H new ATOM 0 HA CYS A 81 9.758 17.867 -5.130 1.00 0.00 H new ATOM 0 HB2 CYS A 81 9.322 16.975 -2.837 1.00 0.00 H new ATOM 0 HB3 CYS A 81 10.769 17.779 -2.261 1.00 0.00 H new ATOM 0 HG CYS A 81 9.792 20.283 -2.247 1.00 0.00 H new ATOM 1185 N GLY A 82 11.382 19.637 -5.717 1.00 0.00 N ATOM 1186 CA GLY A 82 12.260 20.754 -6.014 1.00 0.00 C ATOM 1187 C GLY A 82 13.663 20.309 -6.372 1.00 0.00 C ATOM 1188 O GLY A 82 13.957 20.041 -7.537 1.00 0.00 O ATOM 0 H GLY A 82 10.663 19.459 -6.418 1.00 0.00 H new ATOM 0 HA2 GLY A 82 11.843 21.330 -6.840 1.00 0.00 H new ATOM 0 HA3 GLY A 82 12.302 21.419 -5.151 1.00 0.00 H new ATOM 1192 N GLN A 83 14.532 20.231 -5.369 1.00 0.00 N ATOM 1193 CA GLN A 83 15.913 19.817 -5.586 1.00 0.00 C ATOM 1194 C GLN A 83 16.293 18.674 -4.651 1.00 0.00 C ATOM 1195 O GLN A 83 17.129 17.836 -4.987 1.00 0.00 O ATOM 1196 CB GLN A 83 16.861 20.999 -5.377 1.00 0.00 C ATOM 1197 CG GLN A 83 18.316 20.673 -5.673 1.00 0.00 C ATOM 1198 CD GLN A 83 18.675 20.878 -7.131 1.00 0.00 C ATOM 1199 OE1 GLN A 83 17.882 21.409 -7.909 1.00 0.00 O ATOM 1200 NE2 GLN A 83 19.877 20.459 -7.509 1.00 0.00 N ATOM 0 H GLN A 83 14.304 20.449 -4.399 1.00 0.00 H new ATOM 0 HA GLN A 83 16.002 19.466 -6.614 1.00 0.00 H new ATOM 0 HB2 GLN A 83 16.545 21.824 -6.015 1.00 0.00 H new ATOM 0 HB3 GLN A 83 16.777 21.343 -4.346 1.00 0.00 H new ATOM 0 HG2 GLN A 83 18.958 21.299 -5.053 1.00 0.00 H new ATOM 0 HG3 GLN A 83 18.516 19.638 -5.396 1.00 0.00 H new ATOM 0 HE21 GLN A 83 20.502 20.024 -6.830 1.00 0.00 H new ATOM 0 HE22 GLN A 83 20.175 20.572 -8.478 1.00 0.00 H new ATOM 1209 N GLU A 84 15.672 18.647 -3.476 1.00 0.00 N ATOM 1210 CA GLU A 84 15.946 17.606 -2.492 1.00 0.00 C ATOM 1211 C GLU A 84 15.354 16.271 -2.932 1.00 0.00 C ATOM 1212 O GLU A 84 14.706 16.181 -3.975 1.00 0.00 O ATOM 1213 CB GLU A 84 15.380 18.002 -1.126 1.00 0.00 C ATOM 1214 CG GLU A 84 16.348 18.808 -0.276 1.00 0.00 C ATOM 1215 CD GLU A 84 17.454 17.956 0.314 1.00 0.00 C ATOM 1216 OE1 GLU A 84 18.108 17.218 -0.452 1.00 0.00 O ATOM 1217 OE2 GLU A 84 17.667 18.028 1.543 1.00 0.00 O ATOM 0 H GLU A 84 14.977 19.333 -3.182 1.00 0.00 H new ATOM 0 HA GLU A 84 17.027 17.495 -2.411 1.00 0.00 H new ATOM 0 HB2 GLU A 84 14.469 18.583 -1.274 1.00 0.00 H new ATOM 0 HB3 GLU A 84 15.098 17.100 -0.584 1.00 0.00 H new ATOM 0 HG2 GLU A 84 16.788 19.598 -0.884 1.00 0.00 H new ATOM 0 HG3 GLU A 84 15.799 19.294 0.531 1.00 0.00 H new ATOM 1224 N ARG A 85 15.583 15.236 -2.130 1.00 0.00 N ATOM 1225 CA ARG A 85 15.074 13.904 -2.438 1.00 0.00 C ATOM 1226 C ARG A 85 15.187 12.986 -1.225 1.00 0.00 C ATOM 1227 O ARG A 85 16.196 12.993 -0.518 1.00 0.00 O ATOM 1228 CB ARG A 85 15.839 13.303 -3.619 1.00 0.00 C ATOM 1229 CG ARG A 85 15.305 11.952 -4.065 1.00 0.00 C ATOM 1230 CD ARG A 85 16.079 11.414 -5.259 1.00 0.00 C ATOM 1231 NE ARG A 85 15.316 10.413 -5.999 1.00 0.00 N ATOM 1232 CZ ARG A 85 15.235 9.136 -5.640 1.00 0.00 C ATOM 1233 NH1 ARG A 85 15.866 8.708 -4.555 1.00 0.00 N ATOM 1234 NH2 ARG A 85 14.521 8.286 -6.365 1.00 0.00 N ATOM 0 H ARG A 85 16.117 15.294 -1.263 1.00 0.00 H new ATOM 0 HA ARG A 85 14.021 13.997 -2.705 1.00 0.00 H new ATOM 0 HB2 ARG A 85 15.797 13.996 -4.459 1.00 0.00 H new ATOM 0 HB3 ARG A 85 16.889 13.197 -3.345 1.00 0.00 H new ATOM 0 HG2 ARG A 85 15.369 11.243 -3.239 1.00 0.00 H new ATOM 0 HG3 ARG A 85 14.250 12.044 -4.325 1.00 0.00 H new ATOM 0 HD2 ARG A 85 16.338 12.238 -5.924 1.00 0.00 H new ATOM 0 HD3 ARG A 85 17.016 10.975 -4.916 1.00 0.00 H new ATOM 0 HE ARG A 85 14.818 10.710 -6.838 1.00 0.00 H new ATOM 0 HH11 ARG A 85 16.415 9.359 -3.994 1.00 0.00 H new ATOM 0 HH12 ARG A 85 15.802 7.727 -4.281 1.00 0.00 H new ATOM 0 HH21 ARG A 85 14.033 8.612 -7.199 1.00 0.00 H new ATOM 0 HH22 ARG A 85 14.460 7.306 -6.088 1.00 0.00 H new ATOM 1248 N THR A 86 14.145 12.195 -0.988 1.00 0.00 N ATOM 1249 CA THR A 86 14.126 11.272 0.140 1.00 0.00 C ATOM 1250 C THR A 86 13.677 9.882 -0.295 1.00 0.00 C ATOM 1251 O THR A 86 13.100 9.713 -1.369 1.00 0.00 O ATOM 1252 CB THR A 86 13.195 11.773 1.260 1.00 0.00 C ATOM 1253 OG1 THR A 86 13.480 11.080 2.480 1.00 0.00 O ATOM 1254 CG2 THR A 86 11.736 11.569 0.883 1.00 0.00 C ATOM 0 H THR A 86 13.303 12.175 -1.563 1.00 0.00 H new ATOM 0 HA THR A 86 15.145 11.218 0.522 1.00 0.00 H new ATOM 0 HB THR A 86 13.371 12.840 1.399 1.00 0.00 H new ATOM 0 HG1 THR A 86 13.283 11.664 3.242 1.00 0.00 H new ATOM 0 HG21 THR A 86 11.098 11.930 1.689 1.00 0.00 H new ATOM 0 HG22 THR A 86 11.515 12.122 -0.030 1.00 0.00 H new ATOM 0 HG23 THR A 86 11.548 10.508 0.719 1.00 0.00 H new ATOM 1262 N SER A 87 13.943 8.888 0.547 1.00 0.00 N ATOM 1263 CA SER A 87 13.569 7.511 0.248 1.00 0.00 C ATOM 1264 C SER A 87 13.107 6.788 1.509 1.00 0.00 C ATOM 1265 O SER A 87 13.604 7.048 2.604 1.00 0.00 O ATOM 1266 CB SER A 87 14.747 6.765 -0.380 1.00 0.00 C ATOM 1267 OG SER A 87 15.858 6.734 0.499 1.00 0.00 O ATOM 0 H SER A 87 14.416 9.011 1.442 1.00 0.00 H new ATOM 0 HA SER A 87 12.742 7.531 -0.462 1.00 0.00 H new ATOM 0 HB2 SER A 87 14.446 5.747 -0.627 1.00 0.00 H new ATOM 0 HB3 SER A 87 15.032 7.249 -1.314 1.00 0.00 H new ATOM 0 HG SER A 87 16.597 6.250 0.075 1.00 0.00 H new ATOM 1273 N ALA A 88 12.152 5.878 1.346 1.00 0.00 N ATOM 1274 CA ALA A 88 11.624 5.115 2.470 1.00 0.00 C ATOM 1275 C ALA A 88 11.365 3.664 2.075 1.00 0.00 C ATOM 1276 O ALA A 88 10.662 3.390 1.102 1.00 0.00 O ATOM 1277 CB ALA A 88 10.347 5.758 2.991 1.00 0.00 C ATOM 0 H ALA A 88 11.728 5.651 0.446 1.00 0.00 H new ATOM 0 HA ALA A 88 12.371 5.121 3.264 1.00 0.00 H new ATOM 0 HB1 ALA A 88 9.964 5.178 3.830 1.00 0.00 H new ATOM 0 HB2 ALA A 88 10.560 6.775 3.320 1.00 0.00 H new ATOM 0 HB3 ALA A 88 9.601 5.782 2.196 1.00 0.00 H new ATOM 1283 N THR A 89 11.939 2.738 2.836 1.00 0.00 N ATOM 1284 CA THR A 89 11.772 1.315 2.565 1.00 0.00 C ATOM 1285 C THR A 89 10.462 0.795 3.145 1.00 0.00 C ATOM 1286 O THR A 89 10.276 0.770 4.362 1.00 0.00 O ATOM 1287 CB THR A 89 12.939 0.492 3.144 1.00 0.00 C ATOM 1288 OG1 THR A 89 14.188 1.044 2.714 1.00 0.00 O ATOM 1289 CG2 THR A 89 12.844 -0.962 2.707 1.00 0.00 C ATOM 0 H THR A 89 12.524 2.948 3.645 1.00 0.00 H new ATOM 0 HA THR A 89 11.758 1.199 1.481 1.00 0.00 H new ATOM 0 HB THR A 89 12.880 0.533 4.232 1.00 0.00 H new ATOM 0 HG1 THR A 89 14.925 0.517 3.087 1.00 0.00 H new ATOM 0 HG21 THR A 89 13.678 -1.524 3.128 1.00 0.00 H new ATOM 0 HG22 THR A 89 11.905 -1.388 3.061 1.00 0.00 H new ATOM 0 HG23 THR A 89 12.881 -1.018 1.619 1.00 0.00 H new ATOM 1297 N LEU A 90 9.556 0.380 2.267 1.00 0.00 N ATOM 1298 CA LEU A 90 8.261 -0.141 2.692 1.00 0.00 C ATOM 1299 C LEU A 90 8.365 -1.615 3.070 1.00 0.00 C ATOM 1300 O LEU A 90 9.213 -2.343 2.552 1.00 0.00 O ATOM 1301 CB LEU A 90 7.226 0.040 1.580 1.00 0.00 C ATOM 1302 CG LEU A 90 5.952 -0.797 1.706 1.00 0.00 C ATOM 1303 CD1 LEU A 90 4.953 -0.112 2.625 1.00 0.00 C ATOM 1304 CD2 LEU A 90 5.338 -1.043 0.335 1.00 0.00 C ATOM 0 H LEU A 90 9.694 0.394 1.256 1.00 0.00 H new ATOM 0 HA LEU A 90 7.942 0.419 3.571 1.00 0.00 H new ATOM 0 HB2 LEU A 90 6.943 1.092 1.542 1.00 0.00 H new ATOM 0 HB3 LEU A 90 7.700 -0.197 0.628 1.00 0.00 H new ATOM 0 HG LEU A 90 6.214 -1.761 2.142 1.00 0.00 H new ATOM 0 HD11 LEU A 90 4.053 -0.722 2.703 1.00 0.00 H new ATOM 0 HD12 LEU A 90 5.394 0.012 3.614 1.00 0.00 H new ATOM 0 HD13 LEU A 90 4.695 0.866 2.218 1.00 0.00 H new ATOM 0 HD21 LEU A 90 4.433 -1.640 0.444 1.00 0.00 H new ATOM 0 HD22 LEU A 90 5.090 -0.088 -0.129 1.00 0.00 H new ATOM 0 HD23 LEU A 90 6.051 -1.577 -0.293 1.00 0.00 H new ATOM 1316 N THR A 91 7.495 -2.051 3.976 1.00 0.00 N ATOM 1317 CA THR A 91 7.488 -3.438 4.423 1.00 0.00 C ATOM 1318 C THR A 91 6.212 -4.150 3.989 1.00 0.00 C ATOM 1319 O THR A 91 5.105 -3.679 4.255 1.00 0.00 O ATOM 1320 CB THR A 91 7.620 -3.536 5.955 1.00 0.00 C ATOM 1321 OG1 THR A 91 8.799 -2.848 6.389 1.00 0.00 O ATOM 1322 CG2 THR A 91 7.680 -4.988 6.402 1.00 0.00 C ATOM 0 H THR A 91 6.786 -1.463 4.414 1.00 0.00 H new ATOM 0 HA THR A 91 8.347 -3.923 3.959 1.00 0.00 H new ATOM 0 HB THR A 91 6.742 -3.071 6.404 1.00 0.00 H new ATOM 0 HG1 THR A 91 8.876 -2.913 7.364 1.00 0.00 H new ATOM 0 HG21 THR A 91 7.773 -5.031 7.487 1.00 0.00 H new ATOM 0 HG22 THR A 91 6.768 -5.501 6.095 1.00 0.00 H new ATOM 0 HG23 THR A 91 8.542 -5.474 5.944 1.00 0.00 H new ATOM 1330 N VAL A 92 6.372 -5.286 3.319 1.00 0.00 N ATOM 1331 CA VAL A 92 5.232 -6.064 2.849 1.00 0.00 C ATOM 1332 C VAL A 92 5.331 -7.515 3.304 1.00 0.00 C ATOM 1333 O VAL A 92 6.241 -8.242 2.903 1.00 0.00 O ATOM 1334 CB VAL A 92 5.121 -6.026 1.313 1.00 0.00 C ATOM 1335 CG1 VAL A 92 3.956 -6.882 0.840 1.00 0.00 C ATOM 1336 CG2 VAL A 92 4.973 -4.592 0.825 1.00 0.00 C ATOM 0 H VAL A 92 7.281 -5.689 3.089 1.00 0.00 H new ATOM 0 HA VAL A 92 4.340 -5.611 3.282 1.00 0.00 H new ATOM 0 HB VAL A 92 6.037 -6.437 0.890 1.00 0.00 H new ATOM 0 HG11 VAL A 92 3.894 -6.843 -0.247 1.00 0.00 H new ATOM 0 HG12 VAL A 92 4.110 -7.913 1.158 1.00 0.00 H new ATOM 0 HG13 VAL A 92 3.029 -6.504 1.271 1.00 0.00 H new ATOM 0 HG21 VAL A 92 4.896 -4.584 -0.262 1.00 0.00 H new ATOM 0 HG22 VAL A 92 4.074 -4.152 1.256 1.00 0.00 H new ATOM 0 HG23 VAL A 92 5.843 -4.012 1.131 1.00 0.00 H new ATOM 1346 N ARG A 93 4.389 -7.932 4.144 1.00 0.00 N ATOM 1347 CA ARG A 93 4.371 -9.297 4.655 1.00 0.00 C ATOM 1348 C ARG A 93 3.587 -10.216 3.723 1.00 0.00 C ATOM 1349 O ARG A 93 2.444 -9.930 3.369 1.00 0.00 O ATOM 1350 CB ARG A 93 3.758 -9.332 6.056 1.00 0.00 C ATOM 1351 CG ARG A 93 4.774 -9.142 7.170 1.00 0.00 C ATOM 1352 CD ARG A 93 5.402 -7.758 7.122 1.00 0.00 C ATOM 1353 NE ARG A 93 6.503 -7.689 6.165 1.00 0.00 N ATOM 1354 CZ ARG A 93 7.651 -8.338 6.318 1.00 0.00 C ATOM 1355 NH1 ARG A 93 7.849 -9.100 7.386 1.00 0.00 N ATOM 1356 NH2 ARG A 93 8.606 -8.226 5.404 1.00 0.00 N ATOM 0 H ARG A 93 3.628 -7.344 4.485 1.00 0.00 H new ATOM 0 HA ARG A 93 5.400 -9.652 4.707 1.00 0.00 H new ATOM 0 HB2 ARG A 93 2.999 -8.553 6.131 1.00 0.00 H new ATOM 0 HB3 ARG A 93 3.250 -10.286 6.198 1.00 0.00 H new ATOM 0 HG2 ARG A 93 4.289 -9.289 8.135 1.00 0.00 H new ATOM 0 HG3 ARG A 93 5.553 -9.899 7.086 1.00 0.00 H new ATOM 0 HD2 ARG A 93 4.642 -7.024 6.854 1.00 0.00 H new ATOM 0 HD3 ARG A 93 5.767 -7.491 8.114 1.00 0.00 H new ATOM 0 HE ARG A 93 6.383 -7.110 5.333 1.00 0.00 H new ATOM 0 HH11 ARG A 93 7.118 -9.188 8.092 1.00 0.00 H new ATOM 0 HH12 ARG A 93 8.732 -9.597 7.501 1.00 0.00 H new ATOM 0 HH21 ARG A 93 8.459 -7.640 4.582 1.00 0.00 H new ATOM 0 HH22 ARG A 93 9.487 -8.725 5.523 1.00 0.00 H new ATOM 1370 N ALA A 94 4.211 -11.322 3.328 1.00 0.00 N ATOM 1371 CA ALA A 94 3.572 -12.283 2.438 1.00 0.00 C ATOM 1372 C ALA A 94 2.332 -12.891 3.086 1.00 0.00 C ATOM 1373 O ALA A 94 2.250 -13.003 4.310 1.00 0.00 O ATOM 1374 CB ALA A 94 4.556 -13.377 2.049 1.00 0.00 C ATOM 0 H ALA A 94 5.158 -11.574 3.611 1.00 0.00 H new ATOM 0 HA ALA A 94 3.258 -11.754 1.538 1.00 0.00 H new ATOM 0 HB1 ALA A 94 4.065 -14.088 1.384 1.00 0.00 H new ATOM 0 HB2 ALA A 94 5.411 -12.933 1.539 1.00 0.00 H new ATOM 0 HB3 ALA A 94 4.898 -13.895 2.945 1.00 0.00 H new ATOM 1380 N LEU A 95 1.369 -13.281 2.258 1.00 0.00 N ATOM 1381 CA LEU A 95 0.132 -13.877 2.751 1.00 0.00 C ATOM 1382 C LEU A 95 0.412 -15.182 3.488 1.00 0.00 C ATOM 1383 O LEU A 95 1.390 -15.880 3.216 1.00 0.00 O ATOM 1384 CB LEU A 95 -0.832 -14.130 1.590 1.00 0.00 C ATOM 1385 CG LEU A 95 -1.489 -12.891 0.981 1.00 0.00 C ATOM 1386 CD1 LEU A 95 -2.823 -13.253 0.345 1.00 0.00 C ATOM 1387 CD2 LEU A 95 -1.675 -11.812 2.037 1.00 0.00 C ATOM 0 H LEU A 95 1.421 -13.195 1.243 1.00 0.00 H new ATOM 0 HA LEU A 95 -0.326 -13.178 3.451 1.00 0.00 H new ATOM 0 HB2 LEU A 95 -0.291 -14.654 0.802 1.00 0.00 H new ATOM 0 HB3 LEU A 95 -1.618 -14.800 1.937 1.00 0.00 H new ATOM 0 HG LEU A 95 -0.833 -12.500 0.203 1.00 0.00 H new ATOM 0 HD11 LEU A 95 -3.276 -12.359 -0.083 1.00 0.00 H new ATOM 0 HD12 LEU A 95 -2.663 -13.991 -0.441 1.00 0.00 H new ATOM 0 HD13 LEU A 95 -3.487 -13.669 1.103 1.00 0.00 H new ATOM 0 HD21 LEU A 95 -2.144 -10.938 1.585 1.00 0.00 H new ATOM 0 HD22 LEU A 95 -2.310 -12.192 2.837 1.00 0.00 H new ATOM 0 HD23 LEU A 95 -0.704 -11.532 2.446 1.00 0.00 H new