USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 415 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 34 CYS SG : rot -167:sc= -0.737 USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= -0.068 USER MOD Set 1.3: A 55 CYS SG : rot -127:sc= 0.348 USER MOD Set 1.4: A 58 CYS SG : rot 84:sc= 1.02 USER MOD Set 2.1: A 8 CYS SG : rot 140:sc= -0.704 USER MOD Set 2.2: A 11 CYS SG : rot -43:sc= 0.229 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -1.72 X(o=-2.5,f=-2.7) USER MOD Set 2.4: A 31 CYS SG : rot -178:sc= -0.297 USER MOD Single : A 9 HIS : no HD1:sc=-0.000194 X(o=-0.00019,f=-0.14) USER MOD Single : A 10 GLN : amide:sc= 0.0278 X(o=0.028,f=-0.15) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl -179:sc= -0.0731 (180deg=-0.0758) USER MOD Single : A 24 ASN : amide:sc= -0.161 X(o=-0.16,f=-0.16) USER MOD Single : A 25 ASN : amide:sc= -2.75! C(o=-2.7!,f=-4!) USER MOD Single : A 26 SER OG : rot 14:sc= -0.268 USER MOD Single : A 38 GLN : amide:sc= 0.781 K(o=0.78,f=-0.25) USER MOD Single : A 48 LYS NZ :NH3+ -163:sc= -0.039 (180deg=-0.293) USER MOD Single : A 49 ASN : amide:sc= -0.0607 K(o=-0.061,f=-1.5!) USER MOD Single : A 53 HIS : no HD1:sc= -4.54! C(o=-4.5!,f=-7.6!) USER MOD Single : A 59 HIS :FLIP no HD1:sc= -5.49! C(o=-6.4!,f=-5.5!) USER MOD Single : A 60 ASN :FLIP amide:sc= -1.44 F(o=-2.3!,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -16.916 -1.342 -2.135 1.00 0.00 N ATOM 60 CA GLY A 7 -16.585 -0.533 -0.977 1.00 0.00 C ATOM 61 C GLY A 7 -15.120 -0.633 -0.599 1.00 0.00 C ATOM 62 O GLY A 7 -14.485 -1.665 -0.816 1.00 0.00 O ATOM 0 HA2 GLY A 7 -16.834 0.508 -1.182 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.197 -0.847 -0.132 1.00 0.00 H new ATOM 66 N CYS A 8 -14.582 0.442 -0.034 1.00 0.00 N ATOM 67 CA CYS A 8 -13.182 0.473 0.373 1.00 0.00 C ATOM 68 C CYS A 8 -12.929 -0.495 1.526 1.00 0.00 C ATOM 69 O CYS A 8 -13.773 -0.663 2.407 1.00 0.00 O ATOM 70 CB CYS A 8 -12.780 1.890 0.786 1.00 0.00 C ATOM 71 SG CYS A 8 -11.250 1.972 1.772 1.00 0.00 S ATOM 0 H CYS A 8 -15.094 1.304 0.153 1.00 0.00 H new ATOM 0 HA CYS A 8 -12.576 0.164 -0.478 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -12.654 2.496 -0.111 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -13.593 2.334 1.360 1.00 0.00 H new ATOM 0 HG CYS A 8 -10.545 2.997 1.395 1.00 0.00 H new ATOM 76 N HIS A 9 -11.761 -1.130 1.513 1.00 0.00 N ATOM 77 CA HIS A 9 -11.396 -2.081 2.557 1.00 0.00 C ATOM 78 C HIS A 9 -10.642 -1.385 3.686 1.00 0.00 C ATOM 79 O HIS A 9 -10.831 -1.705 4.859 1.00 0.00 O ATOM 80 CB HIS A 9 -10.541 -3.206 1.974 1.00 0.00 C ATOM 81 CG HIS A 9 -10.379 -4.374 2.898 1.00 0.00 C ATOM 82 ND1 HIS A 9 -11.432 -4.948 3.578 1.00 0.00 N ATOM 83 CD2 HIS A 9 -9.277 -5.078 3.250 1.00 0.00 C ATOM 84 CE1 HIS A 9 -10.986 -5.952 4.310 1.00 0.00 C ATOM 85 NE2 HIS A 9 -9.681 -6.053 4.129 1.00 0.00 N ATOM 0 H HIS A 9 -11.051 -1.003 0.791 1.00 0.00 H new ATOM 0 HA HIS A 9 -12.313 -2.506 2.965 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -10.992 -3.549 1.043 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -9.556 -2.811 1.724 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -8.269 -4.905 2.904 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -11.586 -6.584 4.948 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -9.073 -6.743 4.570 1.00 0.00 H new ATOM 94 N GLN A 10 -9.789 -0.433 3.323 1.00 0.00 N ATOM 95 CA GLN A 10 -9.007 0.307 4.306 1.00 0.00 C ATOM 96 C GLN A 10 -9.890 0.796 5.448 1.00 0.00 C ATOM 97 O GLN A 10 -9.821 0.282 6.565 1.00 0.00 O ATOM 98 CB GLN A 10 -8.305 1.494 3.643 1.00 0.00 C ATOM 99 CG GLN A 10 -7.506 2.348 4.613 1.00 0.00 C ATOM 100 CD GLN A 10 -6.224 1.675 5.063 1.00 0.00 C ATOM 101 OE1 GLN A 10 -6.243 0.777 5.906 1.00 0.00 O ATOM 102 NE2 GLN A 10 -5.100 2.107 4.503 1.00 0.00 N ATOM 0 H GLN A 10 -9.622 -0.156 2.356 1.00 0.00 H new ATOM 0 HA GLN A 10 -8.255 -0.367 4.716 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -7.638 1.123 2.865 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -9.051 2.119 3.152 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.265 3.300 4.140 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -8.120 2.572 5.485 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.130 2.853 3.809 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -4.206 1.692 4.767 1.00 0.00 H new ATOM 111 N CYS A 11 -10.721 1.794 5.162 1.00 0.00 N ATOM 112 CA CYS A 11 -11.618 2.354 6.165 1.00 0.00 C ATOM 113 C CYS A 11 -12.936 1.586 6.206 1.00 0.00 C ATOM 114 O CYS A 11 -13.449 1.270 7.278 1.00 0.00 O ATOM 115 CB CYS A 11 -11.885 3.832 5.871 1.00 0.00 C ATOM 116 SG CYS A 11 -12.755 4.132 4.299 1.00 0.00 S ATOM 0 H CYS A 11 -10.791 2.231 4.243 1.00 0.00 H new ATOM 0 HA CYS A 11 -11.136 2.265 7.138 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -12.474 4.253 6.686 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.935 4.366 5.856 1.00 0.00 H new ATOM 0 HG CYS A 11 -12.245 3.379 3.370 1.00 0.00 H new ATOM 121 N GLY A 12 -13.478 1.289 5.029 1.00 0.00 N ATOM 122 CA GLY A 12 -14.731 0.561 4.952 1.00 0.00 C ATOM 123 C GLY A 12 -15.811 1.339 4.227 1.00 0.00 C ATOM 124 O GLY A 12 -16.646 0.757 3.535 1.00 0.00 O ATOM 0 H GLY A 12 -13.072 1.540 4.128 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -14.566 -0.387 4.441 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -15.073 0.324 5.960 1.00 0.00 H new ATOM 128 N GLU A 13 -15.796 2.659 4.388 1.00 0.00 N ATOM 129 CA GLU A 13 -16.784 3.517 3.745 1.00 0.00 C ATOM 130 C GLU A 13 -16.907 3.188 2.260 1.00 0.00 C ATOM 131 O GLU A 13 -15.958 2.710 1.638 1.00 0.00 O ATOM 132 CB GLU A 13 -16.405 4.989 3.922 1.00 0.00 C ATOM 133 CG GLU A 13 -16.247 5.406 5.374 1.00 0.00 C ATOM 134 CD GLU A 13 -17.574 5.509 6.100 1.00 0.00 C ATOM 135 OE1 GLU A 13 -18.240 6.558 5.972 1.00 0.00 O ATOM 136 OE2 GLU A 13 -17.947 4.542 6.796 1.00 0.00 O ATOM 0 H GLU A 13 -15.111 3.156 4.957 1.00 0.00 H new ATOM 0 HA GLU A 13 -17.748 3.337 4.220 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -15.471 5.181 3.394 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -17.169 5.611 3.455 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -15.611 4.685 5.888 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -15.738 6.369 5.418 1.00 0.00 H new ATOM 143 N PHE A 14 -18.083 3.446 1.698 1.00 0.00 N ATOM 144 CA PHE A 14 -18.332 3.176 0.287 1.00 0.00 C ATOM 145 C PHE A 14 -17.619 4.196 -0.596 1.00 0.00 C ATOM 146 O PHE A 14 -17.564 5.382 -0.272 1.00 0.00 O ATOM 147 CB PHE A 14 -19.835 3.197 -0.001 1.00 0.00 C ATOM 148 CG PHE A 14 -20.206 2.539 -1.299 1.00 0.00 C ATOM 149 CD1 PHE A 14 -20.290 1.159 -1.393 1.00 0.00 C ATOM 150 CD2 PHE A 14 -20.470 3.300 -2.426 1.00 0.00 C ATOM 151 CE1 PHE A 14 -20.630 0.551 -2.587 1.00 0.00 C ATOM 152 CE2 PHE A 14 -20.812 2.698 -3.623 1.00 0.00 C ATOM 153 CZ PHE A 14 -20.893 1.322 -3.702 1.00 0.00 C ATOM 0 H PHE A 14 -18.879 3.842 2.198 1.00 0.00 H new ATOM 0 HA PHE A 14 -17.939 2.185 0.058 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -20.360 2.697 0.813 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -20.180 4.231 -0.016 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -20.087 0.551 -0.523 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -20.408 4.377 -2.369 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -20.690 -0.526 -2.648 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -21.015 3.303 -4.494 1.00 0.00 H new ATOM 0 HZ PHE A 14 -21.162 0.849 -4.635 1.00 0.00 H new ATOM 163 N ILE A 15 -17.075 3.725 -1.713 1.00 0.00 N ATOM 164 CA ILE A 15 -16.367 4.595 -2.643 1.00 0.00 C ATOM 165 C ILE A 15 -17.319 5.185 -3.678 1.00 0.00 C ATOM 166 O ILE A 15 -18.073 4.459 -4.327 1.00 0.00 O ATOM 167 CB ILE A 15 -15.238 3.841 -3.371 1.00 0.00 C ATOM 168 CG1 ILE A 15 -14.410 3.029 -2.372 1.00 0.00 C ATOM 169 CG2 ILE A 15 -14.353 4.818 -4.131 1.00 0.00 C ATOM 170 CD1 ILE A 15 -13.622 1.908 -3.011 1.00 0.00 C ATOM 0 H ILE A 15 -17.111 2.746 -1.996 1.00 0.00 H new ATOM 0 HA ILE A 15 -15.932 5.401 -2.052 1.00 0.00 H new ATOM 0 HB ILE A 15 -15.685 3.152 -4.088 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -13.722 3.697 -1.855 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -15.075 2.610 -1.617 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -13.560 4.270 -4.640 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -14.952 5.356 -4.866 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -13.912 5.529 -3.432 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -13.059 1.376 -2.244 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -14.306 1.218 -3.504 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -12.932 2.322 -3.746 1.00 0.00 H new ATOM 182 N ILE A 16 -17.277 6.504 -3.828 1.00 0.00 N ATOM 183 CA ILE A 16 -18.134 7.191 -4.787 1.00 0.00 C ATOM 184 C ILE A 16 -17.317 8.093 -5.707 1.00 0.00 C ATOM 185 O ILE A 16 -16.741 9.087 -5.267 1.00 0.00 O ATOM 186 CB ILE A 16 -19.207 8.037 -4.077 1.00 0.00 C ATOM 187 CG1 ILE A 16 -19.925 7.203 -3.014 1.00 0.00 C ATOM 188 CG2 ILE A 16 -20.202 8.587 -5.088 1.00 0.00 C ATOM 189 CD1 ILE A 16 -20.881 8.006 -2.160 1.00 0.00 C ATOM 0 H ILE A 16 -16.659 7.119 -3.298 1.00 0.00 H new ATOM 0 HA ILE A 16 -18.625 6.420 -5.381 1.00 0.00 H new ATOM 0 HB ILE A 16 -18.718 8.877 -3.583 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -20.475 6.400 -3.504 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -19.182 6.733 -2.370 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -20.954 9.183 -4.571 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -19.678 9.212 -5.811 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -20.688 7.761 -5.607 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -21.354 7.351 -1.429 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -20.333 8.793 -1.641 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -21.646 8.454 -2.794 1.00 0.00 H new ATOM 201 N GLY A 17 -17.274 7.739 -6.988 1.00 0.00 N ATOM 202 CA GLY A 17 -16.527 8.527 -7.950 1.00 0.00 C ATOM 203 C GLY A 17 -15.314 7.793 -8.484 1.00 0.00 C ATOM 204 O GLY A 17 -15.316 7.320 -9.621 1.00 0.00 O ATOM 0 H GLY A 17 -17.743 6.921 -7.376 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -17.180 8.795 -8.780 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -16.207 9.458 -7.482 1.00 0.00 H new ATOM 208 N ARG A 18 -14.273 7.698 -7.664 1.00 0.00 N ATOM 209 CA ARG A 18 -13.045 7.019 -8.061 1.00 0.00 C ATOM 210 C ARG A 18 -12.798 5.790 -7.192 1.00 0.00 C ATOM 211 O ARG A 18 -12.709 5.890 -5.968 1.00 0.00 O ATOM 212 CB ARG A 18 -11.854 7.974 -7.964 1.00 0.00 C ATOM 213 CG ARG A 18 -10.508 7.269 -7.959 1.00 0.00 C ATOM 214 CD ARG A 18 -9.422 8.136 -8.578 1.00 0.00 C ATOM 215 NE ARG A 18 -8.377 7.336 -9.211 1.00 0.00 N ATOM 216 CZ ARG A 18 -7.537 7.813 -10.123 1.00 0.00 C ATOM 217 NH1 ARG A 18 -7.620 9.080 -10.506 1.00 0.00 N ATOM 218 NH2 ARG A 18 -6.613 7.023 -10.653 1.00 0.00 N ATOM 0 H ARG A 18 -14.255 8.083 -6.720 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.157 6.694 -9.095 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -11.887 8.669 -8.803 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -11.948 8.567 -7.054 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -10.233 7.015 -6.935 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -10.585 6.332 -8.510 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.867 8.801 -9.318 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -8.979 8.767 -7.808 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.287 6.357 -8.938 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.330 9.690 -10.100 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.974 9.444 -11.206 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.547 6.048 -10.360 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.969 7.390 -11.353 1.00 0.00 H new ATOM 232 N VAL A 19 -12.689 4.630 -7.832 1.00 0.00 N ATOM 233 CA VAL A 19 -12.452 3.382 -7.117 1.00 0.00 C ATOM 234 C VAL A 19 -11.088 2.798 -7.469 1.00 0.00 C ATOM 235 O VAL A 19 -10.836 2.432 -8.618 1.00 0.00 O ATOM 236 CB VAL A 19 -13.541 2.339 -7.432 1.00 0.00 C ATOM 237 CG1 VAL A 19 -13.030 0.933 -7.157 1.00 0.00 C ATOM 238 CG2 VAL A 19 -14.800 2.624 -6.626 1.00 0.00 C ATOM 0 H VAL A 19 -12.761 4.529 -8.844 1.00 0.00 H new ATOM 0 HA VAL A 19 -12.481 3.616 -6.053 1.00 0.00 H new ATOM 0 HB VAL A 19 -13.790 2.408 -8.491 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -13.813 0.210 -7.385 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -12.159 0.734 -7.781 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -12.751 0.846 -6.107 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -15.559 1.878 -6.861 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -14.568 2.583 -5.562 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -15.176 3.616 -6.877 1.00 0.00 H new ATOM 248 N ILE A 20 -10.212 2.713 -6.474 1.00 0.00 N ATOM 249 CA ILE A 20 -8.875 2.171 -6.678 1.00 0.00 C ATOM 250 C ILE A 20 -8.857 0.660 -6.479 1.00 0.00 C ATOM 251 O ILE A 20 -8.993 0.168 -5.359 1.00 0.00 O ATOM 252 CB ILE A 20 -7.854 2.816 -5.721 1.00 0.00 C ATOM 253 CG1 ILE A 20 -8.062 4.331 -5.665 1.00 0.00 C ATOM 254 CG2 ILE A 20 -6.435 2.487 -6.160 1.00 0.00 C ATOM 255 CD1 ILE A 20 -7.789 5.028 -6.979 1.00 0.00 C ATOM 0 H ILE A 20 -10.404 3.013 -5.518 1.00 0.00 H new ATOM 0 HA ILE A 20 -8.595 2.402 -7.706 1.00 0.00 H new ATOM 0 HB ILE A 20 -8.008 2.409 -4.721 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -9.088 4.538 -5.360 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -7.411 4.751 -4.898 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.725 2.950 -5.474 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.294 1.406 -6.154 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -6.268 2.869 -7.167 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -7.957 6.099 -6.865 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -6.755 4.852 -7.276 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.458 4.636 -7.745 1.00 0.00 H new ATOM 267 N LYS A 21 -8.686 -0.074 -7.574 1.00 0.00 N ATOM 268 CA LYS A 21 -8.647 -1.530 -7.521 1.00 0.00 C ATOM 269 C LYS A 21 -7.240 -2.025 -7.202 1.00 0.00 C ATOM 270 O LYS A 21 -6.300 -1.783 -7.958 1.00 0.00 O ATOM 271 CB LYS A 21 -9.118 -2.122 -8.851 1.00 0.00 C ATOM 272 CG LYS A 21 -10.625 -2.076 -9.038 1.00 0.00 C ATOM 273 CD LYS A 21 -11.293 -3.330 -8.500 1.00 0.00 C ATOM 274 CE LYS A 21 -12.735 -3.063 -8.097 1.00 0.00 C ATOM 275 NZ LYS A 21 -13.675 -3.262 -9.235 1.00 0.00 N ATOM 0 H LYS A 21 -8.572 0.317 -8.509 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.318 -1.858 -6.727 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -8.642 -1.581 -9.669 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -8.784 -3.157 -8.917 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.029 -1.201 -8.529 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.858 -1.965 -10.097 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.265 -4.113 -9.258 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.736 -3.700 -7.639 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.012 -3.726 -7.277 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.825 -2.042 -7.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.647 -3.070 -8.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.427 -2.612 -10.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.608 -4.243 -9.573 1.00 0.00 H new ATOM 289 N ALA A 22 -7.103 -2.722 -6.078 1.00 0.00 N ATOM 290 CA ALA A 22 -5.812 -3.254 -5.662 1.00 0.00 C ATOM 291 C ALA A 22 -5.985 -4.451 -4.733 1.00 0.00 C ATOM 292 O ALA A 22 -7.058 -4.659 -4.167 1.00 0.00 O ATOM 293 CB ALA A 22 -4.989 -2.170 -4.982 1.00 0.00 C ATOM 0 H ALA A 22 -7.871 -2.931 -5.440 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.282 -3.592 -6.552 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.027 -2.581 -4.676 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.827 -1.346 -5.677 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.523 -1.805 -4.105 1.00 0.00 H new ATOM 299 N MET A 23 -4.922 -5.235 -4.581 1.00 0.00 N ATOM 300 CA MET A 23 -4.958 -6.411 -3.720 1.00 0.00 C ATOM 301 C MET A 23 -6.257 -7.187 -3.912 1.00 0.00 C ATOM 302 O MET A 23 -6.720 -7.876 -3.004 1.00 0.00 O ATOM 303 CB MET A 23 -4.808 -6.001 -2.254 1.00 0.00 C ATOM 304 CG MET A 23 -3.665 -5.029 -2.008 1.00 0.00 C ATOM 305 SD MET A 23 -3.378 -4.723 -0.254 1.00 0.00 S ATOM 306 CE MET A 23 -1.794 -5.529 -0.025 1.00 0.00 C ATOM 0 H MET A 23 -4.026 -5.077 -5.043 1.00 0.00 H new ATOM 0 HA MET A 23 -4.125 -7.058 -3.996 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.739 -5.547 -1.915 1.00 0.00 H new ATOM 0 HB3 MET A 23 -4.651 -6.894 -1.650 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.754 -5.424 -2.458 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.883 -4.085 -2.507 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.489 -5.442 1.018 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.880 -6.583 -0.291 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.048 -5.054 -0.662 1.00 0.00 H new ATOM 316 N ASN A 24 -6.840 -7.069 -5.101 1.00 0.00 N ATOM 317 CA ASN A 24 -8.087 -7.760 -5.412 1.00 0.00 C ATOM 318 C ASN A 24 -9.243 -7.189 -4.596 1.00 0.00 C ATOM 319 O ASN A 24 -10.089 -7.929 -4.097 1.00 0.00 O ATOM 320 CB ASN A 24 -7.946 -9.258 -5.138 1.00 0.00 C ATOM 321 CG ASN A 24 -6.649 -9.826 -5.681 1.00 0.00 C ATOM 322 OD1 ASN A 24 -5.879 -10.452 -4.952 1.00 0.00 O ATOM 323 ND2 ASN A 24 -6.401 -9.609 -6.967 1.00 0.00 N ATOM 0 H ASN A 24 -6.470 -6.502 -5.864 1.00 0.00 H new ATOM 0 HA ASN A 24 -8.303 -7.610 -6.470 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.995 -9.434 -4.063 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -8.787 -9.787 -5.586 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.544 -9.967 -7.388 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.068 -9.085 -7.534 1.00 0.00 H new ATOM 330 N ASN A 25 -9.272 -5.866 -4.465 1.00 0.00 N ATOM 331 CA ASN A 25 -10.323 -5.195 -3.710 1.00 0.00 C ATOM 332 C ASN A 25 -10.373 -3.709 -4.049 1.00 0.00 C ATOM 333 O ASN A 25 -9.411 -3.150 -4.576 1.00 0.00 O ATOM 334 CB ASN A 25 -10.099 -5.380 -2.208 1.00 0.00 C ATOM 335 CG ASN A 25 -10.486 -6.767 -1.732 1.00 0.00 C ATOM 336 OD1 ASN A 25 -11.505 -7.317 -2.150 1.00 0.00 O ATOM 337 ND2 ASN A 25 -9.672 -7.339 -0.852 1.00 0.00 N ATOM 0 H ASN A 25 -8.579 -5.238 -4.872 1.00 0.00 H new ATOM 0 HA ASN A 25 -11.277 -5.644 -3.986 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.050 -5.198 -1.975 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.680 -4.636 -1.662 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.881 -8.271 -0.495 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.838 -6.846 -0.533 1.00 0.00 H new ATOM 344 N SER A 26 -11.500 -3.075 -3.743 1.00 0.00 N ATOM 345 CA SER A 26 -11.677 -1.653 -4.018 1.00 0.00 C ATOM 346 C SER A 26 -11.217 -0.810 -2.833 1.00 0.00 C ATOM 347 O SER A 26 -11.374 -1.205 -1.677 1.00 0.00 O ATOM 348 CB SER A 26 -13.143 -1.352 -4.335 1.00 0.00 C ATOM 349 OG SER A 26 -13.969 -1.600 -3.210 1.00 0.00 O ATOM 0 H SER A 26 -12.305 -3.523 -3.305 1.00 0.00 H new ATOM 0 HA SER A 26 -11.066 -1.396 -4.883 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.246 -0.312 -4.643 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.471 -1.967 -5.173 1.00 0.00 H new ATOM 0 HG SER A 26 -13.411 -1.700 -2.410 1.00 0.00 H new ATOM 355 N TRP A 27 -10.648 0.354 -3.128 1.00 0.00 N ATOM 356 CA TRP A 27 -10.165 1.254 -2.088 1.00 0.00 C ATOM 357 C TRP A 27 -10.299 2.710 -2.523 1.00 0.00 C ATOM 358 O TRP A 27 -10.630 2.996 -3.674 1.00 0.00 O ATOM 359 CB TRP A 27 -8.706 0.941 -1.751 1.00 0.00 C ATOM 360 CG TRP A 27 -8.411 -0.527 -1.697 1.00 0.00 C ATOM 361 CD1 TRP A 27 -8.611 -1.440 -2.692 1.00 0.00 C ATOM 362 CD2 TRP A 27 -7.864 -1.251 -0.589 1.00 0.00 C ATOM 363 NE1 TRP A 27 -8.221 -2.689 -2.269 1.00 0.00 N ATOM 364 CE2 TRP A 27 -7.759 -2.599 -0.983 1.00 0.00 C ATOM 365 CE3 TRP A 27 -7.452 -0.891 0.697 1.00 0.00 C ATOM 366 CZ2 TRP A 27 -7.260 -3.585 -0.136 1.00 0.00 C ATOM 367 CZ3 TRP A 27 -6.957 -1.871 1.536 1.00 0.00 C ATOM 368 CH2 TRP A 27 -6.863 -3.204 1.117 1.00 0.00 C ATOM 0 H TRP A 27 -10.510 0.696 -4.079 1.00 0.00 H new ATOM 0 HA TRP A 27 -10.776 1.103 -1.198 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -8.061 1.407 -2.496 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -8.458 1.390 -0.789 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -9.016 -1.215 -3.668 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -8.268 -3.544 -2.823 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -7.519 0.135 1.029 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -7.189 -4.614 -0.456 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.637 -1.604 2.532 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -6.469 -3.946 1.796 1.00 0.00 H new ATOM 379 N HIS A 28 -10.039 3.626 -1.595 1.00 0.00 N ATOM 380 CA HIS A 28 -10.130 5.053 -1.884 1.00 0.00 C ATOM 381 C HIS A 28 -8.809 5.580 -2.437 1.00 0.00 C ATOM 382 O HIS A 28 -7.744 5.002 -2.224 1.00 0.00 O ATOM 383 CB HIS A 28 -10.513 5.827 -0.622 1.00 0.00 C ATOM 384 CG HIS A 28 -11.959 5.696 -0.256 1.00 0.00 C ATOM 385 ND1 HIS A 28 -12.386 5.175 0.948 1.00 0.00 N ATOM 386 CD2 HIS A 28 -13.080 6.023 -0.941 1.00 0.00 C ATOM 387 CE1 HIS A 28 -13.707 5.186 0.986 1.00 0.00 C ATOM 388 NE2 HIS A 28 -14.152 5.696 -0.148 1.00 0.00 N ATOM 0 H HIS A 28 -9.764 3.406 -0.638 1.00 0.00 H new ATOM 0 HA HIS A 28 -10.903 5.198 -2.638 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -9.903 5.475 0.210 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -10.277 6.881 -0.767 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -11.777 4.835 1.692 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -13.123 6.460 -1.928 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -14.319 4.837 1.805 1.00 0.00 H new ATOM 396 N PRO A 29 -8.879 6.704 -3.166 1.00 0.00 N ATOM 397 CA PRO A 29 -7.698 7.334 -3.764 1.00 0.00 C ATOM 398 C PRO A 29 -6.778 7.953 -2.718 1.00 0.00 C ATOM 399 O PRO A 29 -5.728 8.503 -3.050 1.00 0.00 O ATOM 400 CB PRO A 29 -8.293 8.421 -4.663 1.00 0.00 C ATOM 401 CG PRO A 29 -9.615 8.736 -4.052 1.00 0.00 C ATOM 402 CD PRO A 29 -10.115 7.447 -3.460 1.00 0.00 C ATOM 0 HA PRO A 29 -7.078 6.613 -4.296 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.652 9.302 -4.696 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -8.405 8.069 -5.689 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -9.518 9.505 -3.286 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -10.310 9.117 -4.800 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -10.703 7.620 -2.559 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -10.753 6.905 -4.158 1.00 0.00 H new ATOM 410 N GLU A 30 -7.178 7.858 -1.454 1.00 0.00 N ATOM 411 CA GLU A 30 -6.388 8.409 -0.359 1.00 0.00 C ATOM 412 C GLU A 30 -6.065 7.334 0.674 1.00 0.00 C ATOM 413 O GLU A 30 -5.042 7.400 1.357 1.00 0.00 O ATOM 414 CB GLU A 30 -7.136 9.565 0.308 1.00 0.00 C ATOM 415 CG GLU A 30 -8.372 9.128 1.076 1.00 0.00 C ATOM 416 CD GLU A 30 -8.750 10.101 2.176 1.00 0.00 C ATOM 417 OE1 GLU A 30 -9.129 11.246 1.852 1.00 0.00 O ATOM 418 OE2 GLU A 30 -8.667 9.717 3.361 1.00 0.00 O ATOM 0 H GLU A 30 -8.044 7.405 -1.163 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.452 8.783 -0.773 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.459 10.080 0.989 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.429 10.286 -0.455 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -9.208 9.025 0.384 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.196 8.144 1.511 1.00 0.00 H new ATOM 425 N CYS A 31 -6.945 6.345 0.785 1.00 0.00 N ATOM 426 CA CYS A 31 -6.757 5.255 1.735 1.00 0.00 C ATOM 427 C CYS A 31 -5.573 4.381 1.332 1.00 0.00 C ATOM 428 O CYS A 31 -4.591 4.271 2.066 1.00 0.00 O ATOM 429 CB CYS A 31 -8.025 4.405 1.826 1.00 0.00 C ATOM 430 SG CYS A 31 -9.313 5.104 2.908 1.00 0.00 S ATOM 0 H CYS A 31 -7.797 6.276 0.228 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.549 5.690 2.713 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.437 4.277 0.825 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.759 3.413 2.190 1.00 0.00 H new ATOM 0 HG CYS A 31 -10.327 4.292 2.956 1.00 0.00 H new ATOM 435 N PHE A 32 -5.673 3.762 0.161 1.00 0.00 N ATOM 436 CA PHE A 32 -4.612 2.897 -0.340 1.00 0.00 C ATOM 437 C PHE A 32 -3.257 3.595 -0.259 1.00 0.00 C ATOM 438 O PHE A 32 -2.851 4.293 -1.188 1.00 0.00 O ATOM 439 CB PHE A 32 -4.900 2.484 -1.785 1.00 0.00 C ATOM 440 CG PHE A 32 -4.172 1.241 -2.210 1.00 0.00 C ATOM 441 CD1 PHE A 32 -4.312 0.062 -1.496 1.00 0.00 C ATOM 442 CD2 PHE A 32 -3.348 1.252 -3.324 1.00 0.00 C ATOM 443 CE1 PHE A 32 -3.643 -1.083 -1.885 1.00 0.00 C ATOM 444 CE2 PHE A 32 -2.677 0.109 -3.718 1.00 0.00 C ATOM 445 CZ PHE A 32 -2.825 -1.060 -2.998 1.00 0.00 C ATOM 0 H PHE A 32 -6.479 3.843 -0.459 1.00 0.00 H new ATOM 0 HA PHE A 32 -4.580 2.005 0.286 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -5.972 2.326 -1.902 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -4.624 3.302 -2.450 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -4.951 0.037 -0.626 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.229 2.163 -3.891 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -3.760 -1.995 -1.319 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -2.038 0.131 -4.588 1.00 0.00 H new ATOM 0 HZ PHE A 32 -2.302 -1.954 -3.304 1.00 0.00 H new ATOM 455 N ARG A 33 -2.564 3.401 0.858 1.00 0.00 N ATOM 456 CA ARG A 33 -1.257 4.013 1.062 1.00 0.00 C ATOM 457 C ARG A 33 -0.185 2.948 1.275 1.00 0.00 C ATOM 458 O ARG A 33 -0.494 1.775 1.486 1.00 0.00 O ATOM 459 CB ARG A 33 -1.295 4.960 2.263 1.00 0.00 C ATOM 460 CG ARG A 33 -2.126 6.211 2.025 1.00 0.00 C ATOM 461 CD ARG A 33 -1.774 7.310 3.017 1.00 0.00 C ATOM 462 NE ARG A 33 -1.973 8.641 2.452 1.00 0.00 N ATOM 463 CZ ARG A 33 -3.107 9.325 2.562 1.00 0.00 C ATOM 464 NH1 ARG A 33 -4.137 8.805 3.214 1.00 0.00 N ATOM 465 NH2 ARG A 33 -3.211 10.532 2.020 1.00 0.00 N ATOM 0 H ARG A 33 -2.886 2.825 1.636 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.007 4.582 0.167 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.696 4.426 3.124 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.276 5.253 2.516 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.962 6.570 1.009 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -3.185 5.968 2.110 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.387 7.201 3.912 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.735 7.199 3.327 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.199 9.070 1.945 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.060 7.878 3.633 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.006 9.332 3.297 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.420 10.936 1.518 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.082 11.056 2.105 1.00 0.00 H new ATOM 479 N CYS A 34 1.075 3.365 1.218 1.00 0.00 N ATOM 480 CA CYS A 34 2.193 2.448 1.404 1.00 0.00 C ATOM 481 C CYS A 34 2.187 1.860 2.812 1.00 0.00 C ATOM 482 O CYS A 34 1.600 2.431 3.731 1.00 0.00 O ATOM 483 CB CYS A 34 3.518 3.167 1.145 1.00 0.00 C ATOM 484 SG CYS A 34 4.956 2.055 1.019 1.00 0.00 S ATOM 0 H CYS A 34 1.348 4.332 1.044 1.00 0.00 H new ATOM 0 HA CYS A 34 2.084 1.633 0.689 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.434 3.740 0.222 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.694 3.882 1.949 1.00 0.00 H new ATOM 0 HG CYS A 34 6.051 2.754 1.071 1.00 0.00 H new ATOM 489 N ASP A 35 2.845 0.717 2.973 1.00 0.00 N ATOM 490 CA ASP A 35 2.917 0.052 4.269 1.00 0.00 C ATOM 491 C ASP A 35 4.259 0.318 4.942 1.00 0.00 C ATOM 492 O ASP A 35 4.603 -0.319 5.939 1.00 0.00 O ATOM 493 CB ASP A 35 2.703 -1.454 4.106 1.00 0.00 C ATOM 494 CG ASP A 35 2.065 -2.083 5.328 1.00 0.00 C ATOM 495 OD1 ASP A 35 2.642 -1.960 6.429 1.00 0.00 O ATOM 496 OD2 ASP A 35 0.988 -2.700 5.184 1.00 0.00 O ATOM 0 H ASP A 35 3.336 0.232 2.222 1.00 0.00 H new ATOM 0 HA ASP A 35 2.127 0.457 4.902 1.00 0.00 H new ATOM 0 HB2 ASP A 35 2.072 -1.636 3.236 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.661 -1.935 3.912 1.00 0.00 H new ATOM 501 N LEU A 36 5.014 1.262 4.392 1.00 0.00 N ATOM 502 CA LEU A 36 6.321 1.613 4.938 1.00 0.00 C ATOM 503 C LEU A 36 6.458 3.124 5.096 1.00 0.00 C ATOM 504 O LEU A 36 7.099 3.605 6.031 1.00 0.00 O ATOM 505 CB LEU A 36 7.434 1.080 4.034 1.00 0.00 C ATOM 506 CG LEU A 36 7.583 -0.441 3.978 1.00 0.00 C ATOM 507 CD1 LEU A 36 8.232 -0.865 2.669 1.00 0.00 C ATOM 508 CD2 LEU A 36 8.393 -0.941 5.164 1.00 0.00 C ATOM 0 H LEU A 36 4.744 1.799 3.568 1.00 0.00 H new ATOM 0 HA LEU A 36 6.410 1.154 5.923 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.259 1.445 3.022 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.380 1.506 4.367 1.00 0.00 H new ATOM 0 HG LEU A 36 6.590 -0.887 4.029 1.00 0.00 H new ATOM 0 HD11 LEU A 36 8.330 -1.950 2.646 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.612 -0.539 1.833 1.00 0.00 H new ATOM 0 HD13 LEU A 36 9.219 -0.410 2.588 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.489 -2.025 5.108 1.00 0.00 H new ATOM 0 HD22 LEU A 36 9.384 -0.488 5.145 1.00 0.00 H new ATOM 0 HD23 LEU A 36 7.887 -0.669 6.091 1.00 0.00 H new ATOM 520 N CYS A 37 5.849 3.867 4.178 1.00 0.00 N ATOM 521 CA CYS A 37 5.901 5.323 4.215 1.00 0.00 C ATOM 522 C CYS A 37 4.495 5.918 4.212 1.00 0.00 C ATOM 523 O CYS A 37 4.319 7.119 4.410 1.00 0.00 O ATOM 524 CB CYS A 37 6.695 5.857 3.021 1.00 0.00 C ATOM 525 SG CYS A 37 5.875 5.611 1.413 1.00 0.00 S ATOM 0 H CYS A 37 5.313 3.484 3.399 1.00 0.00 H new ATOM 0 HA CYS A 37 6.401 5.620 5.137 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.876 6.922 3.166 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.669 5.369 2.998 1.00 0.00 H new ATOM 0 HG CYS A 37 6.622 6.096 0.466 1.00 0.00 H new ATOM 530 N GLN A 38 3.499 5.067 3.986 1.00 0.00 N ATOM 531 CA GLN A 38 2.110 5.508 3.957 1.00 0.00 C ATOM 532 C GLN A 38 1.898 6.567 2.881 1.00 0.00 C ATOM 533 O GLN A 38 1.406 7.660 3.161 1.00 0.00 O ATOM 534 CB GLN A 38 1.700 6.062 5.322 1.00 0.00 C ATOM 535 CG GLN A 38 1.923 5.087 6.467 1.00 0.00 C ATOM 536 CD GLN A 38 0.711 4.217 6.737 1.00 0.00 C ATOM 537 OE1 GLN A 38 -0.190 4.601 7.482 1.00 0.00 O ATOM 538 NE2 GLN A 38 0.683 3.036 6.130 1.00 0.00 N ATOM 0 H GLN A 38 3.628 4.069 3.820 1.00 0.00 H new ATOM 0 HA GLN A 38 1.486 4.646 3.721 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.263 6.975 5.518 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.646 6.338 5.291 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.778 4.451 6.237 1.00 0.00 H new ATOM 0 HG3 GLN A 38 2.174 5.644 7.370 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.452 2.758 5.520 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -0.107 2.407 6.274 1.00 0.00 H new ATOM 547 N GLU A 39 2.272 6.236 1.649 1.00 0.00 N ATOM 548 CA GLU A 39 2.124 7.161 0.531 1.00 0.00 C ATOM 549 C GLU A 39 1.011 6.704 -0.408 1.00 0.00 C ATOM 550 O GLU A 39 0.973 5.547 -0.828 1.00 0.00 O ATOM 551 CB GLU A 39 3.440 7.280 -0.240 1.00 0.00 C ATOM 552 CG GLU A 39 3.302 7.993 -1.574 1.00 0.00 C ATOM 553 CD GLU A 39 4.567 8.725 -1.978 1.00 0.00 C ATOM 554 OE1 GLU A 39 5.186 9.368 -1.104 1.00 0.00 O ATOM 555 OE2 GLU A 39 4.938 8.655 -3.168 1.00 0.00 O ATOM 0 H GLU A 39 2.679 5.335 1.400 1.00 0.00 H new ATOM 0 HA GLU A 39 1.859 8.138 0.934 1.00 0.00 H new ATOM 0 HB2 GLU A 39 4.164 7.814 0.375 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.842 6.282 -0.411 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.045 7.267 -2.345 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.478 8.704 -1.518 1.00 0.00 H new ATOM 562 N VAL A 40 0.106 7.622 -0.734 1.00 0.00 N ATOM 563 CA VAL A 40 -1.007 7.315 -1.624 1.00 0.00 C ATOM 564 C VAL A 40 -0.531 6.564 -2.862 1.00 0.00 C ATOM 565 O VAL A 40 0.202 7.108 -3.688 1.00 0.00 O ATOM 566 CB VAL A 40 -1.742 8.595 -2.065 1.00 0.00 C ATOM 567 CG1 VAL A 40 -2.898 8.255 -2.993 1.00 0.00 C ATOM 568 CG2 VAL A 40 -2.232 9.372 -0.853 1.00 0.00 C ATOM 0 H VAL A 40 0.122 8.584 -0.395 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.696 6.684 -1.063 1.00 0.00 H new ATOM 0 HB VAL A 40 -1.041 9.225 -2.613 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -3.405 9.172 -3.294 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.517 7.744 -3.877 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -3.602 7.605 -2.474 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.749 10.273 -1.183 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.917 8.751 -0.276 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -1.381 9.649 -0.230 1.00 0.00 H new ATOM 578 N LEU A 41 -0.952 5.310 -2.984 1.00 0.00 N ATOM 579 CA LEU A 41 -0.569 4.481 -4.122 1.00 0.00 C ATOM 580 C LEU A 41 -1.718 4.361 -5.119 1.00 0.00 C ATOM 581 O LEU A 41 -2.017 3.271 -5.606 1.00 0.00 O ATOM 582 CB LEU A 41 -0.144 3.091 -3.646 1.00 0.00 C ATOM 583 CG LEU A 41 0.581 3.035 -2.301 1.00 0.00 C ATOM 584 CD1 LEU A 41 0.545 1.625 -1.734 1.00 0.00 C ATOM 585 CD2 LEU A 41 2.018 3.516 -2.449 1.00 0.00 C ATOM 0 H LEU A 41 -1.559 4.845 -2.309 1.00 0.00 H new ATOM 0 HA LEU A 41 0.273 4.960 -4.622 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.033 2.463 -3.584 1.00 0.00 H new ATOM 0 HB3 LEU A 41 0.504 2.652 -4.404 1.00 0.00 H new ATOM 0 HG LEU A 41 0.067 3.698 -1.605 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.066 1.604 -0.777 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.491 1.317 -1.590 1.00 0.00 H new ATOM 0 HD13 LEU A 41 1.034 0.941 -2.428 1.00 0.00 H new ATOM 0 HD21 LEU A 41 2.519 3.469 -1.482 1.00 0.00 H new ATOM 0 HD22 LEU A 41 2.543 2.879 -3.161 1.00 0.00 H new ATOM 0 HD23 LEU A 41 2.022 4.544 -2.810 1.00 0.00 H new ATOM 597 N ALA A 42 -2.356 5.488 -5.418 1.00 0.00 N ATOM 598 CA ALA A 42 -3.468 5.509 -6.359 1.00 0.00 C ATOM 599 C ALA A 42 -2.986 5.819 -7.772 1.00 0.00 C ATOM 600 O ALA A 42 -3.321 5.112 -8.722 1.00 0.00 O ATOM 601 CB ALA A 42 -4.512 6.526 -5.920 1.00 0.00 C ATOM 0 H ALA A 42 -2.121 6.398 -5.022 1.00 0.00 H new ATOM 0 HA ALA A 42 -3.923 4.518 -6.368 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.337 6.531 -6.632 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.887 6.259 -4.932 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -4.060 7.517 -5.881 1.00 0.00 H new ATOM 607 N ASP A 43 -2.198 6.881 -7.903 1.00 0.00 N ATOM 608 CA ASP A 43 -1.669 7.285 -9.201 1.00 0.00 C ATOM 609 C ASP A 43 -0.252 6.757 -9.398 1.00 0.00 C ATOM 610 O ASP A 43 0.058 6.151 -10.424 1.00 0.00 O ATOM 611 CB ASP A 43 -1.682 8.809 -9.329 1.00 0.00 C ATOM 612 CG ASP A 43 -1.845 9.268 -10.764 1.00 0.00 C ATOM 613 OD1 ASP A 43 -2.976 9.190 -11.288 1.00 0.00 O ATOM 614 OD2 ASP A 43 -0.841 9.707 -11.364 1.00 0.00 O ATOM 0 H ASP A 43 -1.912 7.477 -7.127 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.307 6.858 -9.975 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -2.495 9.214 -8.726 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -0.754 9.213 -8.925 1.00 0.00 H new ATOM 619 N ILE A 44 0.604 6.992 -8.409 1.00 0.00 N ATOM 620 CA ILE A 44 1.989 6.540 -8.475 1.00 0.00 C ATOM 621 C ILE A 44 2.065 5.028 -8.652 1.00 0.00 C ATOM 622 O ILE A 44 3.015 4.508 -9.237 1.00 0.00 O ATOM 623 CB ILE A 44 2.771 6.938 -7.209 1.00 0.00 C ATOM 624 CG1 ILE A 44 2.171 6.256 -5.977 1.00 0.00 C ATOM 625 CG2 ILE A 44 2.769 8.450 -7.038 1.00 0.00 C ATOM 626 CD1 ILE A 44 3.042 6.361 -4.745 1.00 0.00 C ATOM 0 H ILE A 44 0.363 7.492 -7.553 1.00 0.00 H new ATOM 0 HA ILE A 44 2.440 7.028 -9.339 1.00 0.00 H new ATOM 0 HB ILE A 44 3.803 6.606 -7.318 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.198 6.700 -5.764 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.999 5.203 -6.202 1.00 0.00 H new ATOM 0 HG21 ILE A 44 3.326 8.715 -6.139 1.00 0.00 H new ATOM 0 HG22 ILE A 44 3.238 8.915 -7.905 1.00 0.00 H new ATOM 0 HG23 ILE A 44 1.742 8.805 -6.947 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.555 5.856 -3.911 1.00 0.00 H new ATOM 0 HD12 ILE A 44 4.006 5.892 -4.940 1.00 0.00 H new ATOM 0 HD13 ILE A 44 3.193 7.411 -4.495 1.00 0.00 H new ATOM 638 N GLY A 45 1.057 4.326 -8.144 1.00 0.00 N ATOM 639 CA GLY A 45 1.029 2.879 -8.258 1.00 0.00 C ATOM 640 C GLY A 45 1.499 2.189 -6.993 1.00 0.00 C ATOM 641 O GLY A 45 1.998 2.836 -6.073 1.00 0.00 O ATOM 0 H GLY A 45 0.259 4.733 -7.656 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.014 2.555 -8.489 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.660 2.571 -9.092 1.00 0.00 H new ATOM 645 N PHE A 46 1.338 0.870 -6.946 1.00 0.00 N ATOM 646 CA PHE A 46 1.747 0.091 -5.783 1.00 0.00 C ATOM 647 C PHE A 46 2.484 -1.175 -6.209 1.00 0.00 C ATOM 648 O PHE A 46 2.475 -1.548 -7.382 1.00 0.00 O ATOM 649 CB PHE A 46 0.528 -0.275 -4.934 1.00 0.00 C ATOM 650 CG PHE A 46 -0.372 -1.288 -5.582 1.00 0.00 C ATOM 651 CD1 PHE A 46 -1.077 -0.972 -6.732 1.00 0.00 C ATOM 652 CD2 PHE A 46 -0.513 -2.556 -5.041 1.00 0.00 C ATOM 653 CE1 PHE A 46 -1.906 -1.901 -7.332 1.00 0.00 C ATOM 654 CE2 PHE A 46 -1.340 -3.489 -5.636 1.00 0.00 C ATOM 655 CZ PHE A 46 -2.038 -3.162 -6.782 1.00 0.00 C ATOM 0 H PHE A 46 0.927 0.319 -7.700 1.00 0.00 H new ATOM 0 HA PHE A 46 2.425 0.702 -5.187 1.00 0.00 H new ATOM 0 HB2 PHE A 46 0.867 -0.664 -3.974 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -0.045 0.629 -4.727 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -0.978 0.012 -7.165 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.029 -2.818 -4.145 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.449 -1.642 -8.229 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.441 -4.474 -5.205 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.686 -3.890 -7.247 1.00 0.00 H new ATOM 665 N VAL A 47 3.122 -1.833 -5.246 1.00 0.00 N ATOM 666 CA VAL A 47 3.864 -3.058 -5.520 1.00 0.00 C ATOM 667 C VAL A 47 3.558 -4.130 -4.479 1.00 0.00 C ATOM 668 O VAL A 47 4.001 -4.043 -3.334 1.00 0.00 O ATOM 669 CB VAL A 47 5.382 -2.801 -5.545 1.00 0.00 C ATOM 670 CG1 VAL A 47 6.132 -4.065 -5.938 1.00 0.00 C ATOM 671 CG2 VAL A 47 5.713 -1.659 -6.494 1.00 0.00 C ATOM 0 H VAL A 47 3.140 -1.538 -4.270 1.00 0.00 H new ATOM 0 HA VAL A 47 3.546 -3.408 -6.502 1.00 0.00 H new ATOM 0 HB VAL A 47 5.701 -2.515 -4.543 1.00 0.00 H new ATOM 0 HG11 VAL A 47 7.203 -3.864 -5.950 1.00 0.00 H new ATOM 0 HG12 VAL A 47 5.919 -4.854 -5.216 1.00 0.00 H new ATOM 0 HG13 VAL A 47 5.812 -4.385 -6.930 1.00 0.00 H new ATOM 0 HG21 VAL A 47 6.790 -1.491 -6.499 1.00 0.00 H new ATOM 0 HG22 VAL A 47 5.381 -1.914 -7.500 1.00 0.00 H new ATOM 0 HG23 VAL A 47 5.206 -0.753 -6.163 1.00 0.00 H new ATOM 681 N LYS A 48 2.799 -5.142 -4.886 1.00 0.00 N ATOM 682 CA LYS A 48 2.434 -6.233 -3.990 1.00 0.00 C ATOM 683 C LYS A 48 3.675 -6.969 -3.496 1.00 0.00 C ATOM 684 O LYS A 48 4.428 -7.536 -4.287 1.00 0.00 O ATOM 685 CB LYS A 48 1.497 -7.212 -4.701 1.00 0.00 C ATOM 686 CG LYS A 48 0.024 -6.899 -4.500 1.00 0.00 C ATOM 687 CD LYS A 48 -0.473 -7.397 -3.153 1.00 0.00 C ATOM 688 CE LYS A 48 -0.633 -8.909 -3.143 1.00 0.00 C ATOM 689 NZ LYS A 48 -1.738 -9.356 -4.036 1.00 0.00 N ATOM 0 H LYS A 48 2.425 -5.229 -5.831 1.00 0.00 H new ATOM 0 HA LYS A 48 1.919 -5.807 -3.129 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.719 -7.204 -5.768 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.698 -8.221 -4.341 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -0.133 -5.823 -4.572 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.559 -7.360 -5.297 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.227 -7.099 -2.373 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.429 -6.927 -2.920 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.300 -9.375 -3.459 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.829 -9.247 -2.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.007 -10.331 -3.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.559 -8.729 -3.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.420 -9.321 -5.026 1.00 0.00 H new ATOM 703 N ASN A 49 3.881 -6.957 -2.183 1.00 0.00 N ATOM 704 CA ASN A 49 5.031 -7.624 -1.583 1.00 0.00 C ATOM 705 C ASN A 49 4.692 -8.145 -0.190 1.00 0.00 C ATOM 706 O ASN A 49 4.128 -7.425 0.633 1.00 0.00 O ATOM 707 CB ASN A 49 6.221 -6.665 -1.506 1.00 0.00 C ATOM 708 CG ASN A 49 7.536 -7.391 -1.300 1.00 0.00 C ATOM 709 OD1 ASN A 49 7.669 -8.567 -1.639 1.00 0.00 O ATOM 710 ND2 ASN A 49 8.517 -6.691 -0.742 1.00 0.00 N ATOM 0 H ASN A 49 3.267 -6.493 -1.514 1.00 0.00 H new ATOM 0 HA ASN A 49 5.297 -8.472 -2.214 1.00 0.00 H new ATOM 0 HB2 ASN A 49 6.272 -6.080 -2.424 1.00 0.00 H new ATOM 0 HB3 ASN A 49 6.065 -5.962 -0.688 1.00 0.00 H new ATOM 0 HD21 ASN A 49 9.425 -7.126 -0.579 1.00 0.00 H new ATOM 0 HD22 ASN A 49 8.362 -5.718 -0.477 1.00 0.00 H new ATOM 717 N ALA A 50 5.042 -9.401 0.067 1.00 0.00 N ATOM 718 CA ALA A 50 4.778 -10.018 1.361 1.00 0.00 C ATOM 719 C ALA A 50 3.341 -9.766 1.806 1.00 0.00 C ATOM 720 O ALA A 50 3.063 -9.644 2.998 1.00 0.00 O ATOM 721 CB ALA A 50 5.755 -9.496 2.404 1.00 0.00 C ATOM 0 H ALA A 50 5.509 -10.011 -0.604 1.00 0.00 H new ATOM 0 HA ALA A 50 4.915 -11.094 1.258 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.546 -9.965 3.365 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.774 -9.733 2.099 1.00 0.00 H new ATOM 0 HB3 ALA A 50 5.646 -8.415 2.496 1.00 0.00 H new ATOM 727 N GLY A 51 2.432 -9.688 0.839 1.00 0.00 N ATOM 728 CA GLY A 51 1.035 -9.450 1.152 1.00 0.00 C ATOM 729 C GLY A 51 0.788 -8.049 1.674 1.00 0.00 C ATOM 730 O GLY A 51 -0.122 -7.828 2.473 1.00 0.00 O ATOM 0 H GLY A 51 2.638 -9.785 -0.155 1.00 0.00 H new ATOM 0 HA2 GLY A 51 0.433 -9.613 0.258 1.00 0.00 H new ATOM 0 HA3 GLY A 51 0.704 -10.175 1.896 1.00 0.00 H new ATOM 734 N ARG A 52 1.602 -7.099 1.224 1.00 0.00 N ATOM 735 CA ARG A 52 1.470 -5.713 1.654 1.00 0.00 C ATOM 736 C ARG A 52 1.598 -4.761 0.467 1.00 0.00 C ATOM 737 O ARG A 52 2.311 -5.046 -0.496 1.00 0.00 O ATOM 738 CB ARG A 52 2.529 -5.379 2.705 1.00 0.00 C ATOM 739 CG ARG A 52 2.448 -6.249 3.949 1.00 0.00 C ATOM 740 CD ARG A 52 3.710 -6.137 4.790 1.00 0.00 C ATOM 741 NE ARG A 52 3.828 -7.234 5.747 1.00 0.00 N ATOM 742 CZ ARG A 52 4.599 -7.186 6.828 1.00 0.00 C ATOM 743 NH1 ARG A 52 5.314 -6.101 7.089 1.00 0.00 N ATOM 744 NH2 ARG A 52 4.654 -8.225 7.652 1.00 0.00 N ATOM 0 H ARG A 52 2.360 -7.265 0.562 1.00 0.00 H new ATOM 0 HA ARG A 52 0.480 -5.588 2.093 1.00 0.00 H new ATOM 0 HB2 ARG A 52 3.518 -5.488 2.260 1.00 0.00 H new ATOM 0 HB3 ARG A 52 2.424 -4.334 2.995 1.00 0.00 H new ATOM 0 HG2 ARG A 52 1.585 -5.954 4.545 1.00 0.00 H new ATOM 0 HG3 ARG A 52 2.294 -7.288 3.658 1.00 0.00 H new ATOM 0 HD2 ARG A 52 4.582 -6.131 4.136 1.00 0.00 H new ATOM 0 HD3 ARG A 52 3.706 -5.188 5.325 1.00 0.00 H new ATOM 0 HE ARG A 52 3.289 -8.083 5.576 1.00 0.00 H new ATOM 0 HH11 ARG A 52 5.273 -5.300 6.459 1.00 0.00 H new ATOM 0 HH12 ARG A 52 5.905 -6.067 7.920 1.00 0.00 H new ATOM 0 HH21 ARG A 52 4.104 -9.061 7.456 1.00 0.00 H new ATOM 0 HH22 ARG A 52 5.246 -8.187 8.482 1.00 0.00 H new ATOM 758 N HIS A 53 0.902 -3.631 0.544 1.00 0.00 N ATOM 759 CA HIS A 53 0.938 -2.638 -0.524 1.00 0.00 C ATOM 760 C HIS A 53 2.037 -1.610 -0.272 1.00 0.00 C ATOM 761 O HIS A 53 1.960 -0.821 0.670 1.00 0.00 O ATOM 762 CB HIS A 53 -0.415 -1.936 -0.642 1.00 0.00 C ATOM 763 CG HIS A 53 -0.916 -1.378 0.654 1.00 0.00 C ATOM 764 ND1 HIS A 53 -0.174 -1.393 1.817 1.00 0.00 N ATOM 765 CD2 HIS A 53 -2.091 -0.785 0.968 1.00 0.00 C ATOM 766 CE1 HIS A 53 -0.872 -0.834 2.789 1.00 0.00 C ATOM 767 NE2 HIS A 53 -2.039 -0.456 2.300 1.00 0.00 N ATOM 0 H HIS A 53 0.307 -3.380 1.334 1.00 0.00 H new ATOM 0 HA HIS A 53 1.154 -3.154 -1.460 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.333 -1.128 -1.369 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.148 -2.642 -1.032 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -2.917 -0.604 0.296 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -0.544 -0.708 3.810 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -2.781 0.005 2.826 1.00 0.00 H new ATOM 776 N LEU A 54 3.060 -1.625 -1.120 1.00 0.00 N ATOM 777 CA LEU A 54 4.176 -0.695 -0.990 1.00 0.00 C ATOM 778 C LEU A 54 4.335 0.145 -2.253 1.00 0.00 C ATOM 779 O LEU A 54 3.749 -0.160 -3.293 1.00 0.00 O ATOM 780 CB LEU A 54 5.470 -1.457 -0.704 1.00 0.00 C ATOM 781 CG LEU A 54 5.325 -2.747 0.105 1.00 0.00 C ATOM 782 CD1 LEU A 54 6.620 -3.545 0.074 1.00 0.00 C ATOM 783 CD2 LEU A 54 4.923 -2.435 1.539 1.00 0.00 C ATOM 0 H LEU A 54 3.139 -2.271 -1.905 1.00 0.00 H new ATOM 0 HA LEU A 54 3.964 -0.026 -0.156 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.943 -1.700 -1.656 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.149 -0.792 -0.171 1.00 0.00 H new ATOM 0 HG LEU A 54 4.539 -3.351 -0.348 1.00 0.00 H new ATOM 0 HD11 LEU A 54 6.498 -4.459 0.655 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.866 -3.800 -0.957 1.00 0.00 H new ATOM 0 HD13 LEU A 54 7.425 -2.948 0.502 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.824 -3.365 2.100 1.00 0.00 H new ATOM 0 HD22 LEU A 54 5.686 -1.810 2.003 1.00 0.00 H new ATOM 0 HD23 LEU A 54 3.970 -1.906 1.543 1.00 0.00 H new ATOM 795 N CYS A 55 5.133 1.203 -2.158 1.00 0.00 N ATOM 796 CA CYS A 55 5.372 2.087 -3.292 1.00 0.00 C ATOM 797 C CYS A 55 6.719 1.785 -3.943 1.00 0.00 C ATOM 798 O CYS A 55 7.660 1.356 -3.275 1.00 0.00 O ATOM 799 CB CYS A 55 5.326 3.549 -2.845 1.00 0.00 C ATOM 800 SG CYS A 55 6.711 4.042 -1.770 1.00 0.00 S ATOM 0 H CYS A 55 5.626 1.469 -1.306 1.00 0.00 H new ATOM 0 HA CYS A 55 4.586 1.914 -4.027 1.00 0.00 H new ATOM 0 HB2 CYS A 55 5.321 4.188 -3.728 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.389 3.727 -2.317 1.00 0.00 H new ATOM 0 HG CYS A 55 6.246 4.583 -0.683 1.00 0.00 H new ATOM 805 N ARG A 56 6.802 2.011 -5.250 1.00 0.00 N ATOM 806 CA ARG A 56 8.033 1.763 -5.991 1.00 0.00 C ATOM 807 C ARG A 56 9.255 2.139 -5.158 1.00 0.00 C ATOM 808 O ARG A 56 10.189 1.354 -4.992 1.00 0.00 O ATOM 809 CB ARG A 56 8.032 2.553 -7.301 1.00 0.00 C ATOM 810 CG ARG A 56 7.620 1.728 -8.510 1.00 0.00 C ATOM 811 CD ARG A 56 8.081 2.372 -9.808 1.00 0.00 C ATOM 812 NE ARG A 56 7.262 1.959 -10.944 1.00 0.00 N ATOM 813 CZ ARG A 56 6.935 2.768 -11.946 1.00 0.00 C ATOM 814 NH1 ARG A 56 7.356 4.025 -11.952 1.00 0.00 N ATOM 815 NH2 ARG A 56 6.187 2.319 -12.946 1.00 0.00 N ATOM 0 H ARG A 56 6.032 2.365 -5.817 1.00 0.00 H new ATOM 0 HA ARG A 56 8.083 0.698 -6.217 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.355 3.402 -7.203 1.00 0.00 H new ATOM 0 HB3 ARG A 56 9.029 2.959 -7.471 1.00 0.00 H new ATOM 0 HG2 ARG A 56 8.043 0.727 -8.429 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.536 1.616 -8.523 1.00 0.00 H new ATOM 0 HD2 ARG A 56 8.042 3.457 -9.708 1.00 0.00 H new ATOM 0 HD3 ARG A 56 9.121 2.106 -9.995 1.00 0.00 H new ATOM 0 HE ARG A 56 6.923 0.997 -10.970 1.00 0.00 H new ATOM 0 HH11 ARG A 56 7.933 4.373 -11.186 1.00 0.00 H new ATOM 0 HH12 ARG A 56 7.103 4.644 -12.723 1.00 0.00 H new ATOM 0 HH21 ARG A 56 5.863 1.352 -12.946 1.00 0.00 H new ATOM 0 HH22 ARG A 56 5.937 2.941 -13.715 1.00 0.00 H new ATOM 829 N PRO A 57 9.250 3.368 -4.622 1.00 0.00 N ATOM 830 CA PRO A 57 10.350 3.877 -3.798 1.00 0.00 C ATOM 831 C PRO A 57 10.775 2.883 -2.722 1.00 0.00 C ATOM 832 O PRO A 57 11.907 2.398 -2.722 1.00 0.00 O ATOM 833 CB PRO A 57 9.762 5.138 -3.160 1.00 0.00 C ATOM 834 CG PRO A 57 8.705 5.585 -4.109 1.00 0.00 C ATOM 835 CD PRO A 57 8.169 4.357 -4.779 1.00 0.00 C ATOM 0 HA PRO A 57 11.249 4.061 -4.386 1.00 0.00 H new ATOM 0 HB2 PRO A 57 9.346 4.926 -2.175 1.00 0.00 H new ATOM 0 HB3 PRO A 57 10.524 5.906 -3.026 1.00 0.00 H new ATOM 0 HG2 PRO A 57 7.911 6.114 -3.581 1.00 0.00 H new ATOM 0 HG3 PRO A 57 9.115 6.278 -4.844 1.00 0.00 H new ATOM 0 HD2 PRO A 57 7.245 4.017 -4.311 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.945 4.541 -5.830 1.00 0.00 H new ATOM 843 N CYS A 58 9.861 2.585 -1.805 1.00 0.00 N ATOM 844 CA CYS A 58 10.141 1.649 -0.722 1.00 0.00 C ATOM 845 C CYS A 58 10.500 0.272 -1.273 1.00 0.00 C ATOM 846 O CYS A 58 11.622 -0.205 -1.097 1.00 0.00 O ATOM 847 CB CYS A 58 8.932 1.538 0.209 1.00 0.00 C ATOM 848 SG CYS A 58 8.509 3.089 1.066 1.00 0.00 S ATOM 0 H CYS A 58 8.920 2.978 -1.790 1.00 0.00 H new ATOM 0 HA CYS A 58 10.993 2.029 -0.158 1.00 0.00 H new ATOM 0 HB2 CYS A 58 8.070 1.209 -0.371 1.00 0.00 H new ATOM 0 HB3 CYS A 58 9.129 0.766 0.953 1.00 0.00 H new ATOM 0 HG CYS A 58 7.770 3.826 0.291 1.00 0.00 H new ATOM 853 N HIS A 59 9.541 -0.361 -1.940 1.00 0.00 N ATOM 854 CA HIS A 59 9.757 -1.683 -2.518 1.00 0.00 C ATOM 855 C HIS A 59 11.139 -1.779 -3.156 1.00 0.00 C ATOM 856 O HIS A 59 11.834 -2.782 -3.007 1.00 0.00 O ATOM 857 CB HIS A 59 8.679 -1.990 -3.558 1.00 0.00 C ATOM 858 CG HIS A 59 8.824 -3.341 -4.189 1.00 0.00 C ATOM 859 ND1 HIS A 59 9.067 -3.697 -5.472 1.00 0.00 N flip ATOM 860 CD2 HIS A 59 8.716 -4.519 -3.480 1.00 0.00 C flip ATOM 861 CE1 HIS A 59 9.103 -5.069 -5.514 1.00 0.00 C flip ATOM 862 NE2 HIS A 59 8.888 -5.541 -4.299 1.00 0.00 N flip ATOM 0 H HIS A 59 8.607 0.019 -2.094 1.00 0.00 H new ATOM 0 HA HIS A 59 9.696 -2.418 -1.715 1.00 0.00 H new ATOM 0 HB2 HIS A 59 7.699 -1.922 -3.085 1.00 0.00 H new ATOM 0 HB3 HIS A 59 8.710 -1.229 -4.337 1.00 0.00 H new ATOM 0 HD2 HIS A 59 8.521 -4.594 -2.420 1.00 0.00 H new ATOM 0 HE1 HIS A 59 9.279 -5.665 -6.397 1.00 0.00 H new ATOM 0 HE2 HIS A 59 8.860 -6.527 -4.038 1.00 0.00 H new ATOM 871 N ASN A 60 11.530 -0.727 -3.869 1.00 0.00 N ATOM 872 CA ASN A 60 12.829 -0.693 -4.532 1.00 0.00 C ATOM 873 C ASN A 60 13.961 -0.758 -3.512 1.00 0.00 C ATOM 874 O ASN A 60 14.969 -1.432 -3.730 1.00 0.00 O ATOM 875 CB ASN A 60 12.960 0.575 -5.377 1.00 0.00 C ATOM 876 CG ASN A 60 12.336 0.422 -6.750 1.00 0.00 C ATOM 877 OD1 ASN A 60 11.465 1.357 -7.112 1.00 0.00 O flip ATOM 878 ND2 ASN A 60 12.633 -0.526 -7.478 1.00 0.00 N flip ATOM 0 H ASN A 60 10.966 0.113 -4.002 1.00 0.00 H new ATOM 0 HA ASN A 60 12.900 -1.564 -5.183 1.00 0.00 H new ATOM 0 HB2 ASN A 60 12.485 1.406 -4.856 1.00 0.00 H new ATOM 0 HB3 ASN A 60 14.015 0.828 -5.486 1.00 0.00 H new ATOM 0 HD21 ASN A 60 13.307 -1.222 -7.160 1.00 0.00 H new ATOM 0 HD22 ASN A 60 12.205 -0.615 -8.399 1.00 0.00 H new ATOM 885 N ARG A 61 13.789 -0.053 -2.398 1.00 0.00 N ATOM 886 CA ARG A 61 14.796 -0.030 -1.345 1.00 0.00 C ATOM 887 C ARG A 61 14.981 -1.417 -0.738 1.00 0.00 C ATOM 888 O ARG A 61 16.098 -1.821 -0.417 1.00 0.00 O ATOM 889 CB ARG A 61 14.402 0.968 -0.254 1.00 0.00 C ATOM 890 CG ARG A 61 14.365 2.410 -0.732 1.00 0.00 C ATOM 891 CD ARG A 61 13.631 3.305 0.254 1.00 0.00 C ATOM 892 NE ARG A 61 14.081 4.692 0.174 1.00 0.00 N ATOM 893 CZ ARG A 61 15.145 5.158 0.817 1.00 0.00 C ATOM 894 NH1 ARG A 61 15.866 4.352 1.584 1.00 0.00 N ATOM 895 NH2 ARG A 61 15.491 6.433 0.693 1.00 0.00 N ATOM 0 H ARG A 61 12.961 0.510 -2.202 1.00 0.00 H new ATOM 0 HA ARG A 61 15.741 0.282 -1.789 1.00 0.00 H new ATOM 0 HB2 ARG A 61 13.421 0.698 0.136 1.00 0.00 H new ATOM 0 HB3 ARG A 61 15.107 0.886 0.573 1.00 0.00 H new ATOM 0 HG2 ARG A 61 15.383 2.775 -0.869 1.00 0.00 H new ATOM 0 HG3 ARG A 61 13.875 2.460 -1.704 1.00 0.00 H new ATOM 0 HD2 ARG A 61 12.560 3.259 0.057 1.00 0.00 H new ATOM 0 HD3 ARG A 61 13.785 2.932 1.266 1.00 0.00 H new ATOM 0 HE ARG A 61 13.548 5.338 -0.408 1.00 0.00 H new ATOM 0 HH11 ARG A 61 15.604 3.371 1.681 1.00 0.00 H new ATOM 0 HH12 ARG A 61 16.683 4.713 2.077 1.00 0.00 H new ATOM 0 HH21 ARG A 61 14.939 7.056 0.103 1.00 0.00 H new ATOM 0 HH22 ARG A 61 16.309 6.790 1.187 1.00 0.00 H new