USER MOD reduce.3.24.130724 H: found=0, std=0, add=602, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 603 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 31 LYS NZ :NH3+ -119:sc= -0.395 (180deg=-2.39!) USER MOD Set 1.2: A 47 HIS :FLIP no HE2:sc= -0.584 F(o=-3.3,f=-0.98) USER MOD Set 2.1: A 21 CYS SG : rot 180:sc= 0 USER MOD Set 2.2: A 23 HIS : no HD1:sc= -0.216 X(o=0.071,f=0.022) USER MOD Set 2.3: A 48 TYR OH : rot -63:sc= 0.287 USER MOD Single : A 10 ASN : amide:sc= -0.0218 X(o=-0.022,f=-0.092) USER MOD Single : A 11 THR OG1 : rot 101:sc= 0.397 USER MOD Single : A 28 TYR OH : rot 180:sc= -0.0752 USER MOD Single : A 34 LYS NZ :NH3+ 167:sc= -0.11 (180deg=-0.544) USER MOD Single : A 35 THR OG1 : rot 76:sc= 1.39 USER MOD Single : A 36 LYS NZ :NH3+ 160:sc= -0.133 (180deg=-0.621) USER MOD Single : A 40 THR OG1 : rot 20:sc= 1.04 USER MOD Single : A 44 TYR OH : rot 110:sc= -0.292 USER MOD Single : A 45 TYR OH : rot 40:sc= 0.0682 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 161:sc= -0.0917 (180deg=-0.658) USER MOD Single : A 54 ASN : amide:sc=-0.00583 K(o=-0.0058,f=-0.58) USER MOD Single : A 62 ASN : amide:sc= -0.0356 X(o=-0.036,f=-0.49) USER MOD Single : A 66 LYS NZ :NH3+ -113:sc= -0.334 (180deg=-1.81) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 ASN : amide:sc= -1.25 K(o=-1.3,f=-12!) USER MOD Single : A 71 ASN : amide:sc= -10! C(o=-10!,f=-11!) USER MOD Single : A 73 LYS NZ :NH3+ 136:sc= -0.0562 (180deg=-0.606) USER MOD Single : A 76 GLN : amide:sc= -0.132 X(o=-0.13,f=-0.15) USER MOD Single : A 81 GLN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 82 CYS SG : rot -26:sc= 0.247 USER MOD ----------------------------------------------------------------- ATOM 113 N ALA A 9 -12.242 -12.957 4.126 1.00 1.00 N ATOM 114 CA ALA A 9 -11.548 -11.822 4.761 1.00 1.00 C ATOM 115 C ALA A 9 -12.487 -10.606 4.909 1.00 1.00 C ATOM 116 O ALA A 9 -12.924 -10.024 3.915 1.00 1.00 O ATOM 117 CB ALA A 9 -10.298 -11.422 3.946 1.00 1.00 C ATOM 0 HA ALA A 9 -11.237 -12.141 5.756 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -9.800 -10.583 4.432 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -9.613 -12.268 3.892 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -10.598 -11.133 2.939 1.00 1.00 H new ATOM 123 N ASN A 10 -12.790 -10.230 6.147 1.00 1.00 N ATOM 124 CA ASN A 10 -13.675 -9.087 6.411 1.00 1.00 C ATOM 125 C ASN A 10 -13.067 -7.796 5.859 1.00 1.00 C ATOM 126 O ASN A 10 -13.766 -6.942 5.312 1.00 1.00 O ATOM 127 CB ASN A 10 -13.910 -8.952 7.929 1.00 1.00 C ATOM 128 CG ASN A 10 -14.517 -10.244 8.479 1.00 1.00 C ATOM 129 OD1 ASN A 10 -15.519 -10.731 7.954 1.00 1.00 O ATOM 130 ND2 ASN A 10 -13.966 -10.832 9.506 1.00 1.00 N ATOM 0 H ASN A 10 -12.440 -10.694 6.985 1.00 1.00 H new ATOM 0 HA ASN A 10 -14.628 -9.260 5.911 1.00 1.00 H new ATOM 0 HB2 ASN A 10 -12.968 -8.739 8.434 1.00 1.00 H new ATOM 0 HB3 ASN A 10 -14.576 -8.113 8.129 1.00 1.00 H new ATOM 0 HD21 ASN A 10 -14.365 -11.695 9.874 1.00 1.00 H new ATOM 0 HD22 ASN A 10 -13.136 -10.428 9.940 1.00 1.00 H new ATOM 137 N THR A 11 -11.754 -7.654 6.007 1.00 1.00 N ATOM 138 CA THR A 11 -11.050 -6.463 5.520 1.00 1.00 C ATOM 139 C THR A 11 -11.159 -6.366 3.995 1.00 1.00 C ATOM 140 O THR A 11 -11.376 -7.361 3.303 1.00 1.00 O ATOM 141 CB THR A 11 -9.567 -6.532 5.942 1.00 1.00 C ATOM 142 OG1 THR A 11 -8.970 -7.683 5.361 1.00 1.00 O ATOM 143 CG2 THR A 11 -9.453 -6.620 7.477 1.00 1.00 C ATOM 0 H THR A 11 -11.153 -8.344 6.458 1.00 1.00 H new ATOM 0 HA THR A 11 -11.508 -5.575 5.956 1.00 1.00 H new ATOM 0 HB THR A 11 -9.056 -5.632 5.599 1.00 1.00 H new ATOM 0 HG1 THR A 11 -8.447 -7.419 4.575 1.00 1.00 H new ATOM 0 HG21 THR A 11 -8.402 -6.668 7.762 1.00 1.00 H new ATOM 0 HG22 THR A 11 -9.911 -5.739 7.927 1.00 1.00 H new ATOM 0 HG23 THR A 11 -9.966 -7.515 7.829 1.00 1.00 H new ATOM 151 N LEU A 12 -11.009 -5.153 3.478 1.00 1.00 N ATOM 152 CA LEU A 12 -11.105 -4.905 2.021 1.00 1.00 C ATOM 153 C LEU A 12 -9.752 -5.154 1.351 1.00 1.00 C ATOM 154 O LEU A 12 -9.628 -5.064 0.130 1.00 1.00 O ATOM 155 CB LEU A 12 -11.581 -3.439 1.769 1.00 1.00 C ATOM 156 CG LEU A 12 -13.128 -3.298 1.953 1.00 1.00 C ATOM 157 CD1 LEU A 12 -13.562 -3.743 3.377 1.00 1.00 C ATOM 158 CD2 LEU A 12 -13.544 -1.826 1.710 1.00 1.00 C ATOM 0 H LEU A 12 -10.820 -4.319 4.034 1.00 1.00 H new ATOM 0 HA LEU A 12 -11.832 -5.592 1.587 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -11.069 -2.766 2.457 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -11.304 -3.134 0.760 1.00 1.00 H new ATOM 0 HG LEU A 12 -13.625 -3.945 1.230 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -14.642 -3.635 3.479 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -13.285 -4.786 3.532 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -13.064 -3.121 4.120 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -14.622 -1.727 1.838 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -13.033 -1.181 2.424 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -13.270 -1.533 0.696 1.00 1.00 H new ATOM 170 N PHE A 13 -8.736 -5.477 2.145 1.00 1.00 N ATOM 171 CA PHE A 13 -7.370 -5.745 1.632 1.00 1.00 C ATOM 172 C PHE A 13 -6.977 -7.203 1.897 1.00 1.00 C ATOM 173 O PHE A 13 -7.196 -7.739 2.982 1.00 1.00 O ATOM 174 CB PHE A 13 -6.370 -4.799 2.337 1.00 1.00 C ATOM 175 CG PHE A 13 -6.696 -3.346 1.956 1.00 1.00 C ATOM 176 CD1 PHE A 13 -6.126 -2.772 0.799 1.00 1.00 C ATOM 177 CD2 PHE A 13 -7.583 -2.582 2.739 1.00 1.00 C ATOM 178 CE1 PHE A 13 -6.439 -1.456 0.438 1.00 1.00 C ATOM 179 CE2 PHE A 13 -7.895 -1.267 2.370 1.00 1.00 C ATOM 180 CZ PHE A 13 -7.324 -0.703 1.222 1.00 1.00 C ATOM 0 H PHE A 13 -8.821 -5.564 3.158 1.00 1.00 H new ATOM 0 HA PHE A 13 -7.350 -5.570 0.556 1.00 1.00 H new ATOM 0 HB2 PHE A 13 -6.430 -4.927 3.418 1.00 1.00 H new ATOM 0 HB3 PHE A 13 -5.349 -5.045 2.043 1.00 1.00 H new ATOM 0 HD1 PHE A 13 -5.446 -3.350 0.190 1.00 1.00 H new ATOM 0 HD2 PHE A 13 -8.024 -3.011 3.627 1.00 1.00 H new ATOM 0 HE1 PHE A 13 -5.998 -1.020 -0.446 1.00 1.00 H new ATOM 0 HE2 PHE A 13 -8.578 -0.686 2.973 1.00 1.00 H new ATOM 0 HZ PHE A 13 -7.565 0.311 0.941 1.00 1.00 H new ATOM 190 N VAL A 14 -6.376 -7.831 0.891 1.00 1.00 N ATOM 191 CA VAL A 14 -5.930 -9.242 0.984 1.00 1.00 C ATOM 192 C VAL A 14 -4.491 -9.384 0.495 1.00 1.00 C ATOM 193 O VAL A 14 -4.015 -8.595 -0.323 1.00 1.00 O ATOM 194 CB VAL A 14 -6.876 -10.148 0.148 1.00 1.00 C ATOM 195 CG1 VAL A 14 -8.300 -10.109 0.756 1.00 1.00 C ATOM 196 CG2 VAL A 14 -6.932 -9.675 -1.326 1.00 1.00 C ATOM 0 H VAL A 14 -6.180 -7.393 -0.009 1.00 1.00 H new ATOM 0 HA VAL A 14 -5.968 -9.554 2.028 1.00 1.00 H new ATOM 0 HB VAL A 14 -6.489 -11.167 0.171 1.00 1.00 H new ATOM 0 HG11 VAL A 14 -8.964 -10.745 0.170 1.00 1.00 H new ATOM 0 HG12 VAL A 14 -8.267 -10.470 1.784 1.00 1.00 H new ATOM 0 HG13 VAL A 14 -8.673 -9.085 0.743 1.00 1.00 H new ATOM 0 HG21 VAL A 14 -7.600 -10.324 -1.891 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -7.302 -8.651 -1.366 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -5.933 -9.717 -1.760 1.00 1.00 H new ATOM 206 N ASP A 15 -3.798 -10.398 1.000 1.00 1.00 N ATOM 207 CA ASP A 15 -2.408 -10.667 0.646 1.00 1.00 C ATOM 208 C ASP A 15 -2.267 -11.007 -0.839 1.00 1.00 C ATOM 209 O ASP A 15 -3.143 -11.612 -1.455 1.00 1.00 O ATOM 210 CB ASP A 15 -1.886 -11.830 1.519 1.00 1.00 C ATOM 211 CG ASP A 15 -2.720 -13.093 1.296 1.00 1.00 C ATOM 212 OD1 ASP A 15 -3.926 -12.967 1.156 1.00 1.00 O ATOM 213 OD2 ASP A 15 -2.141 -14.167 1.270 1.00 1.00 O ATOM 0 H ASP A 15 -4.186 -11.061 1.671 1.00 1.00 H new ATOM 0 HA ASP A 15 -1.816 -9.771 0.831 1.00 1.00 H new ATOM 0 HB2 ASP A 15 -0.842 -12.031 1.279 1.00 1.00 H new ATOM 0 HB3 ASP A 15 -1.922 -11.546 2.571 1.00 1.00 H new ATOM 218 N GLY A 16 -1.141 -10.615 -1.427 1.00 1.00 N ATOM 219 CA GLY A 16 -0.857 -10.865 -2.845 1.00 1.00 C ATOM 220 C GLY A 16 -1.392 -9.732 -3.713 1.00 1.00 C ATOM 221 O GLY A 16 -1.002 -9.613 -4.875 1.00 1.00 O ATOM 0 H GLY A 16 -0.398 -10.115 -0.939 1.00 1.00 H new ATOM 0 HA2 GLY A 16 0.218 -10.966 -2.993 1.00 1.00 H new ATOM 0 HA3 GLY A 16 -1.310 -11.808 -3.150 1.00 1.00 H new ATOM 225 N GLU A 17 -2.253 -8.893 -3.144 1.00 1.00 N ATOM 226 CA GLU A 17 -2.832 -7.752 -3.876 1.00 1.00 C ATOM 227 C GLU A 17 -1.824 -6.604 -3.968 1.00 1.00 C ATOM 228 O GLU A 17 -1.063 -6.341 -3.037 1.00 1.00 O ATOM 229 CB GLU A 17 -4.119 -7.272 -3.155 1.00 1.00 C ATOM 230 CG GLU A 17 -4.836 -6.136 -3.939 1.00 1.00 C ATOM 231 CD GLU A 17 -5.337 -6.625 -5.302 1.00 1.00 C ATOM 232 OE1 GLU A 17 -5.574 -7.816 -5.437 1.00 1.00 O ATOM 233 OE2 GLU A 17 -5.463 -5.802 -6.194 1.00 1.00 O ATOM 0 H GLU A 17 -2.570 -8.975 -2.178 1.00 1.00 H new ATOM 0 HA GLU A 17 -3.081 -8.072 -4.888 1.00 1.00 H new ATOM 0 HB2 GLU A 17 -4.801 -8.113 -3.031 1.00 1.00 H new ATOM 0 HB3 GLU A 17 -3.865 -6.918 -2.156 1.00 1.00 H new ATOM 0 HG2 GLU A 17 -5.676 -5.763 -3.354 1.00 1.00 H new ATOM 0 HG3 GLU A 17 -4.150 -5.301 -4.080 1.00 1.00 H new ATOM 240 N ARG A 18 -1.836 -5.905 -5.099 1.00 1.00 N ATOM 241 CA ARG A 18 -0.937 -4.766 -5.326 1.00 1.00 C ATOM 242 C ARG A 18 -1.590 -3.502 -4.764 1.00 1.00 C ATOM 243 O ARG A 18 -2.764 -3.230 -5.008 1.00 1.00 O ATOM 244 CB ARG A 18 -0.682 -4.617 -6.845 1.00 1.00 C ATOM 245 CG ARG A 18 0.372 -3.515 -7.120 1.00 1.00 C ATOM 246 CD ARG A 18 0.647 -3.392 -8.632 1.00 1.00 C ATOM 247 NE ARG A 18 1.770 -2.468 -8.849 1.00 1.00 N ATOM 248 CZ ARG A 18 3.048 -2.839 -8.653 1.00 1.00 C ATOM 249 NH1 ARG A 18 3.335 -4.060 -8.277 1.00 1.00 N ATOM 250 NH2 ARG A 18 4.004 -1.978 -8.837 1.00 1.00 N ATOM 0 H ARG A 18 -2.461 -6.105 -5.880 1.00 1.00 H new ATOM 0 HA ARG A 18 0.017 -4.927 -4.824 1.00 1.00 H new ATOM 0 HB2 ARG A 18 -0.338 -5.566 -7.255 1.00 1.00 H new ATOM 0 HB3 ARG A 18 -1.614 -4.370 -7.352 1.00 1.00 H new ATOM 0 HG2 ARG A 18 0.018 -2.560 -6.730 1.00 1.00 H new ATOM 0 HG3 ARG A 18 1.298 -3.750 -6.595 1.00 1.00 H new ATOM 0 HD2 ARG A 18 0.880 -4.371 -9.051 1.00 1.00 H new ATOM 0 HD3 ARG A 18 -0.242 -3.028 -9.147 1.00 1.00 H new ATOM 0 HE ARG A 18 1.574 -1.516 -9.158 1.00 1.00 H new ATOM 0 HH11 ARG A 18 2.587 -4.738 -8.131 1.00 1.00 H new ATOM 0 HH12 ARG A 18 4.307 -4.333 -8.131 1.00 1.00 H new ATOM 0 HH21 ARG A 18 3.784 -1.026 -9.129 1.00 1.00 H new ATOM 0 HH22 ARG A 18 4.975 -2.254 -8.690 1.00 1.00 H new ATOM 264 N VAL A 19 -0.830 -2.713 -4.011 1.00 1.00 N ATOM 265 CA VAL A 19 -1.338 -1.465 -3.398 1.00 1.00 C ATOM 266 C VAL A 19 -0.304 -0.369 -3.520 1.00 1.00 C ATOM 267 O VAL A 19 0.862 -0.600 -3.842 1.00 1.00 O ATOM 268 CB VAL A 19 -1.701 -1.691 -1.899 1.00 1.00 C ATOM 269 CG1 VAL A 19 -2.848 -2.727 -1.788 1.00 1.00 C ATOM 270 CG2 VAL A 19 -0.467 -2.189 -1.104 1.00 1.00 C ATOM 0 H VAL A 19 0.149 -2.908 -3.803 1.00 1.00 H new ATOM 0 HA VAL A 19 -2.242 -1.166 -3.929 1.00 1.00 H new ATOM 0 HB VAL A 19 -2.026 -0.741 -1.475 1.00 1.00 H new ATOM 0 HG11 VAL A 19 -3.098 -2.882 -0.738 1.00 1.00 H new ATOM 0 HG12 VAL A 19 -3.725 -2.357 -2.319 1.00 1.00 H new ATOM 0 HG13 VAL A 19 -2.529 -3.672 -2.228 1.00 1.00 H new ATOM 0 HG21 VAL A 19 -0.743 -2.340 -0.060 1.00 1.00 H new ATOM 0 HG22 VAL A 19 -0.118 -3.131 -1.527 1.00 1.00 H new ATOM 0 HG23 VAL A 19 0.329 -1.447 -1.165 1.00 1.00 H new ATOM 280 N LEU A 20 -0.743 0.856 -3.250 1.00 1.00 N ATOM 281 CA LEU A 20 0.128 2.036 -3.317 1.00 1.00 C ATOM 282 C LEU A 20 0.298 2.645 -1.918 1.00 1.00 C ATOM 283 O LEU A 20 -0.605 2.632 -1.083 1.00 1.00 O ATOM 284 CB LEU A 20 -0.494 3.075 -4.275 1.00 1.00 C ATOM 285 CG LEU A 20 -0.818 2.453 -5.668 1.00 1.00 C ATOM 286 CD1 LEU A 20 -1.472 3.532 -6.566 1.00 1.00 C ATOM 287 CD2 LEU A 20 0.464 1.904 -6.365 1.00 1.00 C ATOM 0 H LEU A 20 -1.704 1.064 -2.980 1.00 1.00 H new ATOM 0 HA LEU A 20 1.109 1.741 -3.690 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -1.407 3.476 -3.834 1.00 1.00 H new ATOM 0 HB3 LEU A 20 0.193 3.911 -4.401 1.00 1.00 H new ATOM 0 HG LEU A 20 -1.501 1.617 -5.518 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -1.701 3.103 -7.542 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -2.392 3.885 -6.100 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -0.784 4.368 -6.690 1.00 1.00 H new ATOM 0 HD21 LEU A 20 0.198 1.479 -7.333 1.00 1.00 H new ATOM 0 HD22 LEU A 20 1.176 2.717 -6.509 1.00 1.00 H new ATOM 0 HD23 LEU A 20 0.915 1.132 -5.741 1.00 1.00 H new ATOM 299 N CYS A 21 1.482 3.199 -1.678 1.00 1.00 N ATOM 300 CA CYS A 21 1.808 3.837 -0.376 1.00 1.00 C ATOM 301 C CYS A 21 2.251 5.283 -0.597 1.00 1.00 C ATOM 302 O CYS A 21 3.184 5.549 -1.355 1.00 1.00 O ATOM 303 CB CYS A 21 2.932 3.049 0.322 1.00 1.00 C ATOM 304 SG CYS A 21 3.249 3.767 1.953 1.00 1.00 S ATOM 0 H CYS A 21 2.242 3.227 -2.358 1.00 1.00 H new ATOM 0 HA CYS A 21 0.919 3.831 0.254 1.00 1.00 H new ATOM 0 HB2 CYS A 21 2.648 2.002 0.423 1.00 1.00 H new ATOM 0 HB3 CYS A 21 3.839 3.076 -0.282 1.00 1.00 H new ATOM 0 HG CYS A 21 4.196 3.101 2.544 1.00 1.00 H new ATOM 310 N PHE A 22 1.597 6.220 0.080 1.00 1.00 N ATOM 311 CA PHE A 22 1.936 7.645 -0.061 1.00 1.00 C ATOM 312 C PHE A 22 3.419 7.891 0.234 1.00 1.00 C ATOM 313 O PHE A 22 4.188 8.356 -0.607 1.00 1.00 O ATOM 314 CB PHE A 22 1.098 8.485 0.897 1.00 1.00 C ATOM 315 CG PHE A 22 -0.393 8.214 0.646 1.00 1.00 C ATOM 316 CD1 PHE A 22 -1.083 8.922 -0.360 1.00 1.00 C ATOM 317 CD2 PHE A 22 -1.084 7.248 1.408 1.00 1.00 C ATOM 318 CE1 PHE A 22 -2.440 8.668 -0.595 1.00 1.00 C ATOM 319 CE2 PHE A 22 -2.442 6.999 1.166 1.00 1.00 C ATOM 320 CZ PHE A 22 -3.119 7.710 0.168 1.00 1.00 C ATOM 0 H PHE A 22 0.834 6.028 0.729 1.00 1.00 H new ATOM 0 HA PHE A 22 1.725 7.934 -1.091 1.00 1.00 H new ATOM 0 HB2 PHE A 22 1.354 8.243 1.929 1.00 1.00 H new ATOM 0 HB3 PHE A 22 1.315 9.544 0.755 1.00 1.00 H new ATOM 0 HD1 PHE A 22 -0.563 9.662 -0.951 1.00 1.00 H new ATOM 0 HD2 PHE A 22 -0.565 6.699 2.180 1.00 1.00 H new ATOM 0 HE1 PHE A 22 -2.964 9.212 -1.367 1.00 1.00 H new ATOM 0 HE2 PHE A 22 -2.967 6.258 1.750 1.00 1.00 H new ATOM 0 HZ PHE A 22 -4.166 7.519 -0.014 1.00 1.00 H new ATOM 330 N HIS A 23 3.831 7.556 1.453 1.00 1.00 N ATOM 331 CA HIS A 23 5.229 7.727 1.898 1.00 1.00 C ATOM 332 C HIS A 23 5.774 9.103 1.459 1.00 1.00 C ATOM 333 O HIS A 23 6.668 9.190 0.618 1.00 1.00 O ATOM 334 CB HIS A 23 6.093 6.580 1.324 1.00 1.00 C ATOM 335 CG HIS A 23 7.516 6.680 1.814 1.00 1.00 C ATOM 336 ND1 HIS A 23 7.895 6.270 3.081 1.00 1.00 N ATOM 337 CD2 HIS A 23 8.658 7.156 1.217 1.00 1.00 C ATOM 338 CE1 HIS A 23 9.213 6.509 3.208 1.00 1.00 C ATOM 339 NE2 HIS A 23 9.727 7.050 2.099 1.00 1.00 N ATOM 0 H HIS A 23 3.217 7.160 2.164 1.00 1.00 H new ATOM 0 HA HIS A 23 5.269 7.688 2.987 1.00 1.00 H new ATOM 0 HB2 HIS A 23 5.670 5.619 1.617 1.00 1.00 H new ATOM 0 HB3 HIS A 23 6.076 6.617 0.235 1.00 1.00 H new ATOM 0 HD2 HIS A 23 8.716 7.553 0.214 1.00 1.00 H new ATOM 0 HE1 HIS A 23 9.786 6.290 4.097 1.00 1.00 H new ATOM 0 HE2 HIS A 23 10.695 7.326 1.935 1.00 1.00 H new ATOM 348 N GLY A 24 5.201 10.166 2.012 1.00 1.00 N ATOM 349 CA GLY A 24 5.595 11.554 1.683 1.00 1.00 C ATOM 350 C GLY A 24 4.551 12.232 0.762 1.00 1.00 C ATOM 351 O GLY A 24 3.494 11.653 0.507 1.00 1.00 O ATOM 0 H GLY A 24 4.451 10.103 2.701 1.00 1.00 H new ATOM 0 HA2 GLY A 24 5.702 12.131 2.601 1.00 1.00 H new ATOM 0 HA3 GLY A 24 6.568 11.551 1.193 1.00 1.00 H new ATOM 355 N PRO A 25 4.810 13.421 0.291 1.00 1.00 N ATOM 356 CA PRO A 25 3.819 14.152 -0.599 1.00 1.00 C ATOM 357 C PRO A 25 3.630 13.490 -1.983 1.00 1.00 C ATOM 358 O PRO A 25 3.058 14.087 -2.895 1.00 1.00 O ATOM 359 CB PRO A 25 4.413 15.591 -0.697 1.00 1.00 C ATOM 360 CG PRO A 25 5.897 15.394 -0.513 1.00 1.00 C ATOM 361 CD PRO A 25 6.036 14.245 0.514 1.00 1.00 C ATOM 0 HA PRO A 25 2.810 14.137 -0.186 1.00 1.00 H new ATOM 0 HB2 PRO A 25 4.189 16.049 -1.660 1.00 1.00 H new ATOM 0 HB3 PRO A 25 4.000 16.245 0.071 1.00 1.00 H new ATOM 0 HG2 PRO A 25 6.379 15.138 -1.456 1.00 1.00 H new ATOM 0 HG3 PRO A 25 6.372 16.305 -0.149 1.00 1.00 H new ATOM 0 HD2 PRO A 25 6.944 13.666 0.346 1.00 1.00 H new ATOM 0 HD3 PRO A 25 6.084 14.624 1.535 1.00 1.00 H new ATOM 369 N LEU A 26 4.099 12.255 -2.130 1.00 1.00 N ATOM 370 CA LEU A 26 3.987 11.502 -3.415 1.00 1.00 C ATOM 371 C LEU A 26 3.374 10.121 -3.191 1.00 1.00 C ATOM 372 O LEU A 26 2.962 9.763 -2.089 1.00 1.00 O ATOM 373 CB LEU A 26 5.418 11.386 -4.042 1.00 1.00 C ATOM 374 CG LEU A 26 5.853 12.737 -4.739 1.00 1.00 C ATOM 375 CD1 LEU A 26 7.398 12.853 -4.784 1.00 1.00 C ATOM 376 CD2 LEU A 26 5.300 12.795 -6.194 1.00 1.00 C ATOM 0 H LEU A 26 4.564 11.737 -1.385 1.00 1.00 H new ATOM 0 HA LEU A 26 3.326 12.036 -4.098 1.00 1.00 H new ATOM 0 HB2 LEU A 26 6.138 11.127 -3.265 1.00 1.00 H new ATOM 0 HB3 LEU A 26 5.433 10.577 -4.772 1.00 1.00 H new ATOM 0 HG LEU A 26 5.445 13.564 -4.157 1.00 1.00 H new ATOM 0 HD11 LEU A 26 7.679 13.789 -5.267 1.00 1.00 H new ATOM 0 HD12 LEU A 26 7.794 12.836 -3.769 1.00 1.00 H new ATOM 0 HD13 LEU A 26 7.809 12.016 -5.348 1.00 1.00 H new ATOM 0 HD21 LEU A 26 5.607 13.730 -6.663 1.00 1.00 H new ATOM 0 HD22 LEU A 26 5.694 11.956 -6.767 1.00 1.00 H new ATOM 0 HD23 LEU A 26 4.212 12.740 -6.172 1.00 1.00 H new ATOM 388 N ILE A 27 3.322 9.345 -4.270 1.00 1.00 N ATOM 389 CA ILE A 27 2.755 7.967 -4.239 1.00 1.00 C ATOM 390 C ILE A 27 3.787 6.975 -4.800 1.00 1.00 C ATOM 391 O ILE A 27 4.375 7.182 -5.861 1.00 1.00 O ATOM 392 CB ILE A 27 1.434 7.923 -5.069 1.00 1.00 C ATOM 393 CG1 ILE A 27 0.411 8.955 -4.483 1.00 1.00 C ATOM 394 CG2 ILE A 27 0.809 6.501 -5.016 1.00 1.00 C ATOM 395 CD1 ILE A 27 -0.807 9.116 -5.417 1.00 1.00 C ATOM 0 H ILE A 27 3.663 9.633 -5.187 1.00 1.00 H new ATOM 0 HA ILE A 27 2.525 7.686 -3.211 1.00 1.00 H new ATOM 0 HB ILE A 27 1.664 8.174 -6.104 1.00 1.00 H new ATOM 0 HG12 ILE A 27 0.078 8.624 -3.499 1.00 1.00 H new ATOM 0 HG13 ILE A 27 0.900 9.920 -4.347 1.00 1.00 H new ATOM 0 HG21 ILE A 27 -0.112 6.486 -5.599 1.00 1.00 H new ATOM 0 HG22 ILE A 27 1.513 5.779 -5.430 1.00 1.00 H new ATOM 0 HG23 ILE A 27 0.587 6.239 -3.981 1.00 1.00 H new ATOM 0 HD11 ILE A 27 -1.502 9.838 -4.988 1.00 1.00 H new ATOM 0 HD12 ILE A 27 -0.473 9.470 -6.392 1.00 1.00 H new ATOM 0 HD13 ILE A 27 -1.307 8.154 -5.532 1.00 1.00 H new ATOM 407 N TYR A 28 3.986 5.880 -4.074 1.00 1.00 N ATOM 408 CA TYR A 28 4.948 4.815 -4.459 1.00 1.00 C ATOM 409 C TYR A 28 4.252 3.457 -4.536 1.00 1.00 C ATOM 410 O TYR A 28 3.199 3.235 -3.939 1.00 1.00 O ATOM 411 CB TYR A 28 6.073 4.762 -3.408 1.00 1.00 C ATOM 412 CG TYR A 28 6.692 6.159 -3.294 1.00 1.00 C ATOM 413 CD1 TYR A 28 6.056 7.136 -2.502 1.00 1.00 C ATOM 414 CD2 TYR A 28 7.882 6.487 -3.978 1.00 1.00 C ATOM 415 CE1 TYR A 28 6.606 8.420 -2.397 1.00 1.00 C ATOM 416 CE2 TYR A 28 8.424 7.772 -3.867 1.00 1.00 C ATOM 417 CZ TYR A 28 7.786 8.736 -3.079 1.00 1.00 C ATOM 418 OH TYR A 28 8.324 10.002 -2.975 1.00 1.00 O ATOM 0 H TYR A 28 3.493 5.692 -3.201 1.00 1.00 H new ATOM 0 HA TYR A 28 5.359 5.043 -5.442 1.00 1.00 H new ATOM 0 HB2 TYR A 28 5.677 4.442 -2.444 1.00 1.00 H new ATOM 0 HB3 TYR A 28 6.830 4.034 -3.699 1.00 1.00 H new ATOM 0 HD1 TYR A 28 5.144 6.895 -1.976 1.00 1.00 H new ATOM 0 HD2 TYR A 28 8.375 5.745 -4.588 1.00 1.00 H new ATOM 0 HE1 TYR A 28 6.118 9.167 -1.789 1.00 1.00 H new ATOM 0 HE2 TYR A 28 9.336 8.020 -4.390 1.00 1.00 H new ATOM 0 HH TYR A 28 9.144 10.054 -3.509 1.00 1.00 H new ATOM 428 N GLU A 29 4.856 2.538 -5.283 1.00 1.00 N ATOM 429 CA GLU A 29 4.303 1.183 -5.454 1.00 1.00 C ATOM 430 C GLU A 29 4.715 0.270 -4.296 1.00 1.00 C ATOM 431 O GLU A 29 5.868 0.246 -3.863 1.00 1.00 O ATOM 432 CB GLU A 29 4.809 0.593 -6.794 1.00 1.00 C ATOM 433 CG GLU A 29 4.189 1.370 -7.978 1.00 1.00 C ATOM 434 CD GLU A 29 4.744 0.888 -9.327 1.00 1.00 C ATOM 435 OE1 GLU A 29 5.580 -0.003 -9.337 1.00 1.00 O ATOM 436 OE2 GLU A 29 4.317 1.426 -10.337 1.00 1.00 O ATOM 0 H GLU A 29 5.730 2.700 -5.783 1.00 1.00 H new ATOM 0 HA GLU A 29 3.215 1.247 -5.462 1.00 1.00 H new ATOM 0 HB2 GLU A 29 5.897 0.651 -6.839 1.00 1.00 H new ATOM 0 HB3 GLU A 29 4.543 -0.462 -6.861 1.00 1.00 H new ATOM 0 HG2 GLU A 29 3.106 1.248 -7.966 1.00 1.00 H new ATOM 0 HG3 GLU A 29 4.392 2.435 -7.861 1.00 1.00 H new ATOM 443 N ALA A 30 3.754 -0.512 -3.814 1.00 1.00 N ATOM 444 CA ALA A 30 3.976 -1.456 -2.713 1.00 1.00 C ATOM 445 C ALA A 30 3.047 -2.652 -2.881 1.00 1.00 C ATOM 446 O ALA A 30 2.175 -2.681 -3.750 1.00 1.00 O ATOM 447 CB ALA A 30 3.707 -0.760 -1.365 1.00 1.00 C ATOM 0 H ALA A 30 2.799 -0.513 -4.172 1.00 1.00 H new ATOM 0 HA ALA A 30 5.011 -1.799 -2.729 1.00 1.00 H new ATOM 0 HB1 ALA A 30 3.873 -1.466 -0.551 1.00 1.00 H new ATOM 0 HB2 ALA A 30 4.382 0.089 -1.253 1.00 1.00 H new ATOM 0 HB3 ALA A 30 2.675 -0.410 -1.336 1.00 1.00 H new ATOM 453 N LYS A 31 3.231 -3.671 -2.048 1.00 1.00 N ATOM 454 CA LYS A 31 2.396 -4.897 -2.114 1.00 1.00 C ATOM 455 C LYS A 31 2.063 -5.403 -0.708 1.00 1.00 C ATOM 456 O LYS A 31 2.796 -5.167 0.252 1.00 1.00 O ATOM 457 CB LYS A 31 3.137 -5.981 -2.941 1.00 1.00 C ATOM 458 CG LYS A 31 2.217 -7.204 -3.215 1.00 1.00 C ATOM 459 CD LYS A 31 2.900 -8.216 -4.178 1.00 1.00 C ATOM 460 CE LYS A 31 4.222 -8.787 -3.581 1.00 1.00 C ATOM 461 NZ LYS A 31 5.347 -7.863 -3.901 1.00 1.00 N ATOM 0 H LYS A 31 3.943 -3.687 -1.318 1.00 1.00 H new ATOM 0 HA LYS A 31 1.452 -4.664 -2.607 1.00 1.00 H new ATOM 0 HB2 LYS A 31 3.472 -5.555 -3.887 1.00 1.00 H new ATOM 0 HB3 LYS A 31 4.028 -6.306 -2.404 1.00 1.00 H new ATOM 0 HG2 LYS A 31 1.976 -7.699 -2.274 1.00 1.00 H new ATOM 0 HG3 LYS A 31 1.276 -6.865 -3.647 1.00 1.00 H new ATOM 0 HD2 LYS A 31 2.213 -9.036 -4.389 1.00 1.00 H new ATOM 0 HD3 LYS A 31 3.113 -7.726 -5.128 1.00 1.00 H new ATOM 0 HE2 LYS A 31 4.127 -8.902 -2.501 1.00 1.00 H new ATOM 0 HE3 LYS A 31 4.422 -9.777 -3.991 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 6.055 -8.364 -4.476 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 4.985 -7.046 -4.432 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 5.788 -7.534 -3.018 1.00 1.00 H new ATOM 475 N VAL A 32 0.952 -6.121 -0.590 1.00 1.00 N ATOM 476 CA VAL A 32 0.499 -6.685 0.702 1.00 1.00 C ATOM 477 C VAL A 32 0.978 -8.138 0.815 1.00 1.00 C ATOM 478 O VAL A 32 0.450 -9.031 0.153 1.00 1.00 O ATOM 479 CB VAL A 32 -1.067 -6.632 0.811 1.00 1.00 C ATOM 480 CG1 VAL A 32 -1.526 -7.010 2.244 1.00 1.00 C ATOM 481 CG2 VAL A 32 -1.574 -5.207 0.483 1.00 1.00 C ATOM 0 H VAL A 32 0.335 -6.335 -1.374 1.00 1.00 H new ATOM 0 HA VAL A 32 0.921 -6.092 1.514 1.00 1.00 H new ATOM 0 HB VAL A 32 -1.481 -7.345 0.099 1.00 1.00 H new ATOM 0 HG11 VAL A 32 -2.614 -6.968 2.301 1.00 1.00 H new ATOM 0 HG12 VAL A 32 -1.189 -8.020 2.479 1.00 1.00 H new ATOM 0 HG13 VAL A 32 -1.098 -6.309 2.960 1.00 1.00 H new ATOM 0 HG21 VAL A 32 -2.661 -5.181 0.561 1.00 1.00 H new ATOM 0 HG22 VAL A 32 -1.142 -4.496 1.187 1.00 1.00 H new ATOM 0 HG23 VAL A 32 -1.277 -4.939 -0.531 1.00 1.00 H new ATOM 491 N LEU A 33 1.963 -8.382 1.673 1.00 1.00 N ATOM 492 CA LEU A 33 2.505 -9.746 1.862 1.00 1.00 C ATOM 493 C LEU A 33 1.600 -10.549 2.785 1.00 1.00 C ATOM 494 O LEU A 33 1.356 -11.734 2.565 1.00 1.00 O ATOM 495 CB LEU A 33 3.969 -9.690 2.440 1.00 1.00 C ATOM 496 CG LEU A 33 4.886 -10.806 1.839 1.00 1.00 C ATOM 497 CD1 LEU A 33 6.318 -10.664 2.402 1.00 1.00 C ATOM 498 CD2 LEU A 33 4.320 -12.220 2.161 1.00 1.00 C ATOM 0 H LEU A 33 2.407 -7.667 2.250 1.00 1.00 H new ATOM 0 HA LEU A 33 2.541 -10.239 0.891 1.00 1.00 H new ATOM 0 HB2 LEU A 33 4.404 -8.713 2.229 1.00 1.00 H new ATOM 0 HB3 LEU A 33 3.934 -9.796 3.524 1.00 1.00 H new ATOM 0 HG LEU A 33 4.912 -10.689 0.756 1.00 1.00 H new ATOM 0 HD11 LEU A 33 6.953 -11.443 1.981 1.00 1.00 H new ATOM 0 HD12 LEU A 33 6.718 -9.686 2.136 1.00 1.00 H new ATOM 0 HD13 LEU A 33 6.294 -10.763 3.487 1.00 1.00 H new ATOM 0 HD21 LEU A 33 4.974 -12.980 1.733 1.00 1.00 H new ATOM 0 HD22 LEU A 33 4.267 -12.353 3.242 1.00 1.00 H new ATOM 0 HD23 LEU A 33 3.322 -12.318 1.734 1.00 1.00 H new ATOM 510 N LYS A 34 1.133 -9.908 3.852 1.00 1.00 N ATOM 511 CA LYS A 34 0.275 -10.569 4.850 1.00 1.00 C ATOM 512 C LYS A 34 -0.688 -9.560 5.475 1.00 1.00 C ATOM 513 O LYS A 34 -0.448 -8.353 5.471 1.00 1.00 O ATOM 514 CB LYS A 34 1.170 -11.244 5.923 1.00 1.00 C ATOM 515 CG LYS A 34 0.319 -12.023 6.963 1.00 1.00 C ATOM 516 CD LYS A 34 1.222 -12.838 7.933 1.00 1.00 C ATOM 517 CE LYS A 34 2.095 -11.911 8.828 1.00 1.00 C ATOM 518 NZ LYS A 34 1.268 -10.809 9.413 1.00 1.00 N ATOM 0 H LYS A 34 1.331 -8.928 4.055 1.00 1.00 H new ATOM 0 HA LYS A 34 -0.329 -11.338 4.368 1.00 1.00 H new ATOM 0 HB2 LYS A 34 1.869 -11.926 5.439 1.00 1.00 H new ATOM 0 HB3 LYS A 34 1.765 -10.486 6.432 1.00 1.00 H new ATOM 0 HG2 LYS A 34 -0.293 -11.324 7.533 1.00 1.00 H new ATOM 0 HG3 LYS A 34 -0.364 -12.697 6.446 1.00 1.00 H new ATOM 0 HD2 LYS A 34 0.598 -13.471 8.565 1.00 1.00 H new ATOM 0 HD3 LYS A 34 1.868 -13.501 7.357 1.00 1.00 H new ATOM 0 HE2 LYS A 34 2.551 -12.494 9.628 1.00 1.00 H new ATOM 0 HE3 LYS A 34 2.908 -11.488 8.238 1.00 1.00 H new ATOM 0 HZ1 LYS A 34 1.803 -10.337 10.170 1.00 1.00 H new ATOM 0 HZ2 LYS A 34 1.035 -10.118 8.671 1.00 1.00 H new ATOM 0 HZ3 LYS A 34 0.390 -11.205 9.805 1.00 1.00 H new ATOM 532 N THR A 35 -1.789 -10.074 6.012 1.00 1.00 N ATOM 533 CA THR A 35 -2.814 -9.229 6.646 1.00 1.00 C ATOM 534 C THR A 35 -3.421 -9.934 7.853 1.00 1.00 C ATOM 535 O THR A 35 -3.570 -11.156 7.871 1.00 1.00 O ATOM 536 CB THR A 35 -3.928 -8.915 5.620 1.00 1.00 C ATOM 537 OG1 THR A 35 -5.023 -8.287 6.279 1.00 1.00 O ATOM 538 CG2 THR A 35 -4.426 -10.206 4.940 1.00 1.00 C ATOM 0 H THR A 35 -2.002 -11.072 6.025 1.00 1.00 H new ATOM 0 HA THR A 35 -2.345 -8.304 6.981 1.00 1.00 H new ATOM 0 HB THR A 35 -3.516 -8.251 4.861 1.00 1.00 H new ATOM 0 HG1 THR A 35 -4.794 -7.355 6.479 1.00 1.00 H new ATOM 0 HG21 THR A 35 -5.209 -9.961 4.223 1.00 1.00 H new ATOM 0 HG22 THR A 35 -3.597 -10.687 4.422 1.00 1.00 H new ATOM 0 HG23 THR A 35 -4.825 -10.884 5.694 1.00 1.00 H new ATOM 546 N LYS A 36 -3.801 -9.148 8.855 1.00 1.00 N ATOM 547 CA LYS A 36 -4.423 -9.730 10.080 1.00 1.00 C ATOM 548 C LYS A 36 -5.897 -9.286 10.187 1.00 1.00 C ATOM 549 O LYS A 36 -6.171 -8.325 10.907 1.00 1.00 O ATOM 550 CB LYS A 36 -3.610 -9.298 11.327 1.00 1.00 C ATOM 551 CG LYS A 36 -4.138 -10.009 12.601 1.00 1.00 C ATOM 552 CD LYS A 36 -3.282 -9.631 13.831 1.00 1.00 C ATOM 553 CE LYS A 36 -3.805 -10.373 15.081 1.00 1.00 C ATOM 554 NZ LYS A 36 -3.752 -11.847 14.847 1.00 1.00 N ATOM 0 H LYS A 36 -3.701 -8.133 8.864 1.00 1.00 H new ATOM 0 HA LYS A 36 -4.407 -10.818 10.020 1.00 1.00 H new ATOM 0 HB2 LYS A 36 -2.557 -9.538 11.181 1.00 1.00 H new ATOM 0 HB3 LYS A 36 -3.676 -8.217 11.454 1.00 1.00 H new ATOM 0 HG2 LYS A 36 -5.177 -9.730 12.775 1.00 1.00 H new ATOM 0 HG3 LYS A 36 -4.118 -11.089 12.456 1.00 1.00 H new ATOM 0 HD2 LYS A 36 -2.238 -9.891 13.653 1.00 1.00 H new ATOM 0 HD3 LYS A 36 -3.319 -8.554 13.994 1.00 1.00 H new ATOM 0 HE2 LYS A 36 -3.203 -10.111 15.951 1.00 1.00 H new ATOM 0 HE3 LYS A 36 -4.828 -10.065 15.297 1.00 1.00 H new ATOM 0 HZ1 LYS A 36 -3.771 -12.344 15.760 1.00 1.00 H new ATOM 0 HZ2 LYS A 36 -4.572 -12.138 14.277 1.00 1.00 H new ATOM 0 HZ3 LYS A 36 -2.876 -12.087 14.341 1.00 1.00 H new ATOM 568 N PRO A 37 -6.825 -9.923 9.525 1.00 1.00 N ATOM 569 CA PRO A 37 -8.277 -9.517 9.588 1.00 1.00 C ATOM 570 C PRO A 37 -8.987 -10.050 10.836 1.00 1.00 C ATOM 571 O PRO A 37 -10.209 -9.955 10.943 1.00 1.00 O ATOM 572 CB PRO A 37 -8.843 -10.132 8.286 1.00 1.00 C ATOM 573 CG PRO A 37 -8.118 -11.441 8.197 1.00 1.00 C ATOM 574 CD PRO A 37 -6.663 -11.109 8.623 1.00 1.00 C ATOM 0 HA PRO A 37 -8.418 -8.439 9.661 1.00 1.00 H new ATOM 0 HB2 PRO A 37 -9.923 -10.270 8.340 1.00 1.00 H new ATOM 0 HB3 PRO A 37 -8.645 -9.500 7.420 1.00 1.00 H new ATOM 0 HG2 PRO A 37 -8.564 -12.187 8.855 1.00 1.00 H new ATOM 0 HG3 PRO A 37 -8.153 -11.846 7.186 1.00 1.00 H new ATOM 0 HD2 PRO A 37 -6.195 -11.946 9.141 1.00 1.00 H new ATOM 0 HD3 PRO A 37 -6.036 -10.876 7.762 1.00 1.00 H new ATOM 582 N ASP A 38 -8.229 -10.603 11.777 1.00 1.00 N ATOM 583 CA ASP A 38 -8.789 -11.151 13.020 1.00 1.00 C ATOM 584 C ASP A 38 -9.313 -10.034 13.925 1.00 1.00 C ATOM 585 O ASP A 38 -9.769 -10.297 15.037 1.00 1.00 O ATOM 586 CB ASP A 38 -7.708 -11.977 13.758 1.00 1.00 C ATOM 587 CG ASP A 38 -8.296 -12.676 14.993 1.00 1.00 C ATOM 588 OD1 ASP A 38 -9.360 -13.261 14.868 1.00 1.00 O ATOM 589 OD2 ASP A 38 -7.670 -12.619 16.042 1.00 1.00 O ATOM 0 H ASP A 38 -7.215 -10.687 11.706 1.00 1.00 H new ATOM 0 HA ASP A 38 -9.628 -11.799 12.767 1.00 1.00 H new ATOM 0 HB2 ASP A 38 -7.288 -12.721 13.081 1.00 1.00 H new ATOM 0 HB3 ASP A 38 -6.890 -11.324 14.061 1.00 1.00 H new ATOM 594 N ALA A 39 -9.246 -8.790 13.462 1.00 1.00 N ATOM 595 CA ALA A 39 -9.715 -7.640 14.252 1.00 1.00 C ATOM 596 C ALA A 39 -9.978 -6.419 13.361 1.00 1.00 C ATOM 597 O ALA A 39 -9.463 -6.301 12.248 1.00 1.00 O ATOM 598 CB ALA A 39 -8.669 -7.295 15.327 1.00 1.00 C ATOM 0 H ALA A 39 -8.873 -8.545 12.545 1.00 1.00 H new ATOM 0 HA ALA A 39 -10.657 -7.912 14.729 1.00 1.00 H new ATOM 0 HB1 ALA A 39 -9.016 -6.443 15.912 1.00 1.00 H new ATOM 0 HB2 ALA A 39 -8.526 -8.153 15.984 1.00 1.00 H new ATOM 0 HB3 ALA A 39 -7.723 -7.044 14.847 1.00 1.00 H new ATOM 604 N THR A 40 -10.787 -5.494 13.868 1.00 1.00 N ATOM 605 CA THR A 40 -11.143 -4.254 13.121 1.00 1.00 C ATOM 606 C THR A 40 -11.247 -3.020 14.081 1.00 1.00 C ATOM 607 O THR A 40 -12.124 -3.036 14.945 1.00 1.00 O ATOM 608 CB THR A 40 -12.501 -4.455 12.411 1.00 1.00 C ATOM 609 OG1 THR A 40 -13.513 -4.630 13.390 1.00 1.00 O ATOM 610 CG2 THR A 40 -12.459 -5.700 11.491 1.00 1.00 C ATOM 0 H THR A 40 -11.217 -5.563 14.790 1.00 1.00 H new ATOM 0 HA THR A 40 -10.356 -4.060 12.392 1.00 1.00 H new ATOM 0 HB THR A 40 -12.713 -3.578 11.800 1.00 1.00 H new ATOM 0 HG1 THR A 40 -13.200 -4.279 14.250 1.00 1.00 H new ATOM 0 HG21 THR A 40 -13.425 -5.823 11.001 1.00 1.00 H new ATOM 0 HG22 THR A 40 -11.683 -5.569 10.736 1.00 1.00 H new ATOM 0 HG23 THR A 40 -12.239 -6.586 12.087 1.00 1.00 H new ATOM 618 N PRO A 41 -10.429 -2.009 13.967 1.00 1.00 N ATOM 619 CA PRO A 41 -9.314 -1.841 12.966 1.00 1.00 C ATOM 620 C PRO A 41 -8.155 -2.786 13.281 1.00 1.00 C ATOM 621 O PRO A 41 -8.181 -3.544 14.251 1.00 1.00 O ATOM 622 CB PRO A 41 -8.915 -0.345 13.101 1.00 1.00 C ATOM 623 CG PRO A 41 -9.191 -0.035 14.542 1.00 1.00 C ATOM 624 CD PRO A 41 -10.480 -0.826 14.874 1.00 1.00 C ATOM 0 HA PRO A 41 -9.608 -2.089 11.946 1.00 1.00 H new ATOM 0 HB2 PRO A 41 -7.866 -0.186 12.850 1.00 1.00 H new ATOM 0 HB3 PRO A 41 -9.502 0.288 12.435 1.00 1.00 H new ATOM 0 HG2 PRO A 41 -8.362 -0.343 15.179 1.00 1.00 H new ATOM 0 HG3 PRO A 41 -9.332 1.035 14.697 1.00 1.00 H new ATOM 0 HD2 PRO A 41 -10.503 -1.128 15.921 1.00 1.00 H new ATOM 0 HD3 PRO A 41 -11.372 -0.226 14.696 1.00 1.00 H new ATOM 632 N VAL A 42 -7.123 -2.734 12.446 1.00 1.00 N ATOM 633 CA VAL A 42 -5.953 -3.615 12.644 1.00 1.00 C ATOM 634 C VAL A 42 -4.789 -3.167 11.778 1.00 1.00 C ATOM 635 O VAL A 42 -4.916 -2.222 11.000 1.00 1.00 O ATOM 636 CB VAL A 42 -6.357 -5.085 12.323 1.00 1.00 C ATOM 637 CG1 VAL A 42 -6.728 -5.224 10.806 1.00 1.00 C ATOM 638 CG2 VAL A 42 -5.207 -6.081 12.706 1.00 1.00 C ATOM 0 H VAL A 42 -7.061 -2.111 11.641 1.00 1.00 H new ATOM 0 HA VAL A 42 -5.628 -3.555 13.683 1.00 1.00 H new ATOM 0 HB VAL A 42 -7.232 -5.340 12.922 1.00 1.00 H new ATOM 0 HG11 VAL A 42 -7.009 -6.255 10.593 1.00 1.00 H new ATOM 0 HG12 VAL A 42 -7.565 -4.565 10.574 1.00 1.00 H new ATOM 0 HG13 VAL A 42 -5.869 -4.948 10.195 1.00 1.00 H new ATOM 0 HG21 VAL A 42 -5.515 -7.100 12.472 1.00 1.00 H new ATOM 0 HG22 VAL A 42 -4.309 -5.834 12.140 1.00 1.00 H new ATOM 0 HG23 VAL A 42 -4.997 -6.002 13.773 1.00 1.00 H new ATOM 648 N GLU A 43 -3.639 -3.817 11.926 1.00 1.00 N ATOM 649 CA GLU A 43 -2.429 -3.528 11.164 1.00 1.00 C ATOM 650 C GLU A 43 -2.337 -4.486 9.953 1.00 1.00 C ATOM 651 O GLU A 43 -2.971 -5.539 9.873 1.00 1.00 O ATOM 652 CB GLU A 43 -1.185 -3.684 12.080 1.00 1.00 C ATOM 653 CG GLU A 43 -1.139 -5.087 12.727 1.00 1.00 C ATOM 654 CD GLU A 43 0.091 -5.215 13.636 1.00 1.00 C ATOM 655 OE1 GLU A 43 0.025 -4.743 14.760 1.00 1.00 O ATOM 656 OE2 GLU A 43 1.079 -5.776 13.192 1.00 1.00 O ATOM 0 H GLU A 43 -3.520 -4.578 12.595 1.00 1.00 H new ATOM 0 HA GLU A 43 -2.464 -2.503 10.796 1.00 1.00 H new ATOM 0 HB2 GLU A 43 -0.278 -3.519 11.498 1.00 1.00 H new ATOM 0 HB3 GLU A 43 -1.206 -2.922 12.859 1.00 1.00 H new ATOM 0 HG2 GLU A 43 -2.047 -5.258 13.306 1.00 1.00 H new ATOM 0 HG3 GLU A 43 -1.107 -5.852 11.951 1.00 1.00 H new ATOM 663 N TYR A 44 -1.507 -4.092 8.992 1.00 1.00 N ATOM 664 CA TYR A 44 -1.298 -4.870 7.757 1.00 1.00 C ATOM 665 C TYR A 44 0.190 -4.948 7.422 1.00 1.00 C ATOM 666 O TYR A 44 0.964 -4.024 7.670 1.00 1.00 O ATOM 667 CB TYR A 44 -2.080 -4.201 6.605 1.00 1.00 C ATOM 668 CG TYR A 44 -3.581 -4.223 6.947 1.00 1.00 C ATOM 669 CD1 TYR A 44 -4.133 -3.229 7.782 1.00 1.00 C ATOM 670 CD2 TYR A 44 -4.413 -5.253 6.461 1.00 1.00 C ATOM 671 CE1 TYR A 44 -5.495 -3.268 8.114 1.00 1.00 C ATOM 672 CE2 TYR A 44 -5.771 -5.284 6.802 1.00 1.00 C ATOM 673 CZ TYR A 44 -6.310 -4.292 7.627 1.00 1.00 C ATOM 674 OH TYR A 44 -7.648 -4.326 7.964 1.00 1.00 O ATOM 0 H TYR A 44 -0.960 -3.232 9.038 1.00 1.00 H new ATOM 0 HA TYR A 44 -1.663 -5.887 7.900 1.00 1.00 H new ATOM 0 HB2 TYR A 44 -1.740 -3.175 6.464 1.00 1.00 H new ATOM 0 HB3 TYR A 44 -1.898 -4.729 5.669 1.00 1.00 H new ATOM 0 HD1 TYR A 44 -3.506 -2.438 8.166 1.00 1.00 H new ATOM 0 HD2 TYR A 44 -4.001 -6.021 5.823 1.00 1.00 H new ATOM 0 HE1 TYR A 44 -5.916 -2.502 8.749 1.00 1.00 H new ATOM 0 HE2 TYR A 44 -6.403 -6.075 6.427 1.00 1.00 H new ATOM 0 HH TYR A 44 -8.190 -4.115 7.175 1.00 1.00 H new ATOM 684 N TYR A 45 0.576 -6.078 6.836 1.00 1.00 N ATOM 685 CA TYR A 45 1.990 -6.292 6.468 1.00 1.00 C ATOM 686 C TYR A 45 2.273 -5.720 5.080 1.00 1.00 C ATOM 687 O TYR A 45 1.955 -6.329 4.058 1.00 1.00 O ATOM 688 CB TYR A 45 2.325 -7.796 6.503 1.00 1.00 C ATOM 689 CG TYR A 45 3.849 -8.003 6.555 1.00 1.00 C ATOM 690 CD1 TYR A 45 4.619 -7.845 5.385 1.00 1.00 C ATOM 691 CD2 TYR A 45 4.491 -8.340 7.764 1.00 1.00 C ATOM 692 CE1 TYR A 45 6.005 -8.025 5.428 1.00 1.00 C ATOM 693 CE2 TYR A 45 5.877 -8.518 7.795 1.00 1.00 C ATOM 694 CZ TYR A 45 6.631 -8.361 6.628 1.00 1.00 C ATOM 695 OH TYR A 45 7.998 -8.536 6.659 1.00 1.00 O ATOM 0 H TYR A 45 -0.049 -6.851 6.606 1.00 1.00 H new ATOM 0 HA TYR A 45 2.620 -5.774 7.191 1.00 1.00 H new ATOM 0 HB2 TYR A 45 1.858 -8.259 7.372 1.00 1.00 H new ATOM 0 HB3 TYR A 45 1.914 -8.288 5.621 1.00 1.00 H new ATOM 0 HD1 TYR A 45 4.138 -7.585 4.454 1.00 1.00 H new ATOM 0 HD2 TYR A 45 3.911 -8.461 8.667 1.00 1.00 H new ATOM 0 HE1 TYR A 45 6.592 -7.904 4.530 1.00 1.00 H new ATOM 0 HE2 TYR A 45 6.366 -8.777 8.722 1.00 1.00 H new ATOM 0 HH TYR A 45 8.427 -7.860 6.094 1.00 1.00 H new ATOM 705 N ILE A 46 2.889 -4.543 5.062 1.00 1.00 N ATOM 706 CA ILE A 46 3.243 -3.844 3.804 1.00 1.00 C ATOM 707 C ILE A 46 4.769 -3.797 3.632 1.00 1.00 C ATOM 708 O ILE A 46 5.526 -3.600 4.583 1.00 1.00 O ATOM 709 CB ILE A 46 2.675 -2.393 3.829 1.00 1.00 C ATOM 710 CG1 ILE A 46 1.149 -2.410 4.164 1.00 1.00 C ATOM 711 CG2 ILE A 46 2.903 -1.689 2.460 1.00 1.00 C ATOM 712 CD1 ILE A 46 0.331 -3.304 3.201 1.00 1.00 C ATOM 0 H ILE A 46 3.161 -4.039 5.906 1.00 1.00 H new ATOM 0 HA ILE A 46 2.809 -4.389 2.966 1.00 1.00 H new ATOM 0 HB ILE A 46 3.204 -1.837 4.603 1.00 1.00 H new ATOM 0 HG12 ILE A 46 1.010 -2.763 5.186 1.00 1.00 H new ATOM 0 HG13 ILE A 46 0.762 -1.392 4.124 1.00 1.00 H new ATOM 0 HG21 ILE A 46 2.499 -0.677 2.499 1.00 1.00 H new ATOM 0 HG22 ILE A 46 3.971 -1.645 2.247 1.00 1.00 H new ATOM 0 HG23 ILE A 46 2.399 -2.251 1.674 1.00 1.00 H new ATOM 0 HD11 ILE A 46 -0.721 -3.276 3.484 1.00 1.00 H new ATOM 0 HD12 ILE A 46 0.443 -2.937 2.181 1.00 1.00 H new ATOM 0 HD13 ILE A 46 0.695 -4.330 3.259 1.00 1.00 H new ATOM 724 N HIS A 47 5.217 -3.977 2.395 1.00 1.00 N ATOM 725 CA HIS A 47 6.654 -3.940 2.057 1.00 1.00 C ATOM 726 C HIS A 47 6.846 -3.293 0.679 1.00 1.00 C ATOM 727 O HIS A 47 6.040 -3.477 -0.234 1.00 1.00 O ATOM 728 CB HIS A 47 7.246 -5.366 2.071 1.00 1.00 C ATOM 729 CG HIS A 47 6.553 -6.213 1.044 1.00 1.00 C ATOM 730 ND1 HIS A 47 5.244 -6.567 0.895 1.00 1.00 N flip ATOM 731 CD2 HIS A 47 7.226 -6.785 -0.023 1.00 1.00 C flip ATOM 732 CE1 HIS A 47 5.092 -7.340 -0.252 1.00 1.00 C flip ATOM 733 NE2 HIS A 47 6.321 -7.443 -0.766 1.00 1.00 N flip ATOM 0 H HIS A 47 4.608 -4.152 1.596 1.00 1.00 H new ATOM 0 HA HIS A 47 7.179 -3.344 2.803 1.00 1.00 H new ATOM 0 HB2 HIS A 47 8.315 -5.328 1.863 1.00 1.00 H new ATOM 0 HB3 HIS A 47 7.129 -5.809 3.060 1.00 1.00 H new ATOM 0 HD1 HIS A 47 4.490 -6.304 1.529 1.00 1.00 H new ATOM 0 HD2 HIS A 47 8.285 -6.715 -0.221 1.00 1.00 H new ATOM 0 HE1 HIS A 47 4.179 -7.765 -0.642 1.00 1.00 H new ATOM 742 N TYR A 48 7.927 -2.537 0.523 1.00 1.00 N ATOM 743 CA TYR A 48 8.222 -1.865 -0.748 1.00 1.00 C ATOM 744 C TYR A 48 8.698 -2.892 -1.788 1.00 1.00 C ATOM 745 O TYR A 48 9.567 -3.723 -1.525 1.00 1.00 O ATOM 746 CB TYR A 48 9.294 -0.783 -0.511 1.00 1.00 C ATOM 747 CG TYR A 48 8.719 0.293 0.428 1.00 1.00 C ATOM 748 CD1 TYR A 48 8.013 1.393 -0.104 1.00 1.00 C ATOM 749 CD2 TYR A 48 8.866 0.176 1.824 1.00 1.00 C ATOM 750 CE1 TYR A 48 7.468 2.359 0.749 1.00 1.00 C ATOM 751 CE2 TYR A 48 8.320 1.152 2.673 1.00 1.00 C ATOM 752 CZ TYR A 48 7.623 2.237 2.135 1.00 1.00 C ATOM 753 OH TYR A 48 7.081 3.190 2.973 1.00 1.00 O ATOM 0 H TYR A 48 8.616 -2.371 1.257 1.00 1.00 H new ATOM 0 HA TYR A 48 7.320 -1.389 -1.133 1.00 1.00 H new ATOM 0 HB2 TYR A 48 10.187 -1.227 -0.072 1.00 1.00 H new ATOM 0 HB3 TYR A 48 9.593 -0.335 -1.459 1.00 1.00 H new ATOM 0 HD1 TYR A 48 7.893 1.490 -1.173 1.00 1.00 H new ATOM 0 HD2 TYR A 48 9.399 -0.665 2.242 1.00 1.00 H new ATOM 0 HE1 TYR A 48 6.928 3.199 0.338 1.00 1.00 H new ATOM 0 HE2 TYR A 48 8.439 1.064 3.743 1.00 1.00 H new ATOM 0 HH TYR A 48 7.508 4.056 2.804 1.00 1.00 H new ATOM 763 N ALA A 49 8.118 -2.827 -2.982 1.00 1.00 N ATOM 764 CA ALA A 49 8.464 -3.753 -4.066 1.00 1.00 C ATOM 765 C ALA A 49 9.902 -3.520 -4.540 1.00 1.00 C ATOM 766 O ALA A 49 10.377 -2.385 -4.601 1.00 1.00 O ATOM 767 CB ALA A 49 7.483 -3.551 -5.236 1.00 1.00 C ATOM 0 H ALA A 49 7.403 -2.142 -3.229 1.00 1.00 H new ATOM 0 HA ALA A 49 8.390 -4.776 -3.697 1.00 1.00 H new ATOM 0 HB1 ALA A 49 7.735 -4.237 -6.045 1.00 1.00 H new ATOM 0 HB2 ALA A 49 6.466 -3.749 -4.897 1.00 1.00 H new ATOM 0 HB3 ALA A 49 7.552 -2.524 -5.596 1.00 1.00 H new ATOM 773 N GLY A 50 10.602 -4.599 -4.877 1.00 1.00 N ATOM 774 CA GLY A 50 11.991 -4.522 -5.350 1.00 1.00 C ATOM 775 C GLY A 50 12.964 -4.369 -4.186 1.00 1.00 C ATOM 776 O GLY A 50 14.088 -3.896 -4.358 1.00 1.00 O ATOM 0 H GLY A 50 10.231 -5.548 -4.832 1.00 1.00 H new ATOM 0 HA2 GLY A 50 12.235 -5.421 -5.915 1.00 1.00 H new ATOM 0 HA3 GLY A 50 12.099 -3.678 -6.031 1.00 1.00 H new ATOM 780 N TRP A 51 12.538 -4.780 -2.996 1.00 1.00 N ATOM 781 CA TRP A 51 13.384 -4.690 -1.782 1.00 1.00 C ATOM 782 C TRP A 51 13.141 -5.883 -0.860 1.00 1.00 C ATOM 783 O TRP A 51 12.168 -6.626 -0.995 1.00 1.00 O ATOM 784 CB TRP A 51 13.084 -3.374 -1.034 1.00 1.00 C ATOM 785 CG TRP A 51 13.423 -2.205 -1.927 1.00 1.00 C ATOM 786 CD1 TRP A 51 12.531 -1.414 -2.573 1.00 1.00 C ATOM 787 CD2 TRP A 51 14.743 -1.703 -2.284 1.00 1.00 C ATOM 788 NE1 TRP A 51 13.221 -0.458 -3.296 1.00 1.00 N ATOM 789 CE2 TRP A 51 14.588 -0.597 -3.153 1.00 1.00 C ATOM 790 CE3 TRP A 51 16.049 -2.100 -1.943 1.00 1.00 C ATOM 791 CZ2 TRP A 51 15.686 0.095 -3.662 1.00 1.00 C ATOM 792 CZ3 TRP A 51 17.161 -1.406 -2.453 1.00 1.00 C ATOM 793 CH2 TRP A 51 16.977 -0.312 -3.314 1.00 1.00 C ATOM 0 H TRP A 51 11.614 -5.181 -2.833 1.00 1.00 H new ATOM 0 HA TRP A 51 14.430 -4.702 -2.087 1.00 1.00 H new ATOM 0 HB2 TRP A 51 12.033 -3.336 -0.749 1.00 1.00 H new ATOM 0 HB3 TRP A 51 13.666 -3.324 -0.114 1.00 1.00 H new ATOM 0 HD1 TRP A 51 11.457 -1.514 -2.530 1.00 1.00 H new ATOM 0 HE1 TRP A 51 12.775 0.262 -3.865 1.00 1.00 H new ATOM 0 HE3 TRP A 51 16.199 -2.943 -1.285 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 15.540 0.939 -4.320 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 18.159 -1.715 -2.182 1.00 1.00 H new ATOM 0 HH2 TRP A 51 17.834 0.215 -3.707 1.00 1.00 H new ATOM 804 N SER A 52 14.048 -6.065 0.092 1.00 1.00 N ATOM 805 CA SER A 52 13.952 -7.169 1.052 1.00 1.00 C ATOM 806 C SER A 52 12.761 -6.960 1.985 1.00 1.00 C ATOM 807 O SER A 52 12.352 -5.832 2.255 1.00 1.00 O ATOM 808 CB SER A 52 15.243 -7.252 1.876 1.00 1.00 C ATOM 809 OG SER A 52 15.359 -6.085 2.679 1.00 1.00 O ATOM 0 H SER A 52 14.861 -5.464 0.224 1.00 1.00 H new ATOM 0 HA SER A 52 13.810 -8.100 0.503 1.00 1.00 H new ATOM 0 HB2 SER A 52 15.231 -8.142 2.506 1.00 1.00 H new ATOM 0 HB3 SER A 52 16.105 -7.341 1.215 1.00 1.00 H new ATOM 0 HG SER A 52 16.182 -6.133 3.209 1.00 1.00 H new ATOM 815 N LYS A 53 12.206 -8.062 2.480 1.00 1.00 N ATOM 816 CA LYS A 53 11.052 -8.054 3.397 1.00 1.00 C ATOM 817 C LYS A 53 11.493 -7.826 4.843 1.00 1.00 C ATOM 818 O LYS A 53 10.658 -7.762 5.746 1.00 1.00 O ATOM 819 CB LYS A 53 10.238 -9.358 3.256 1.00 1.00 C ATOM 820 CG LYS A 53 11.107 -10.592 3.586 1.00 1.00 C ATOM 821 CD LYS A 53 10.276 -11.883 3.400 1.00 1.00 C ATOM 822 CE LYS A 53 11.144 -13.115 3.699 1.00 1.00 C ATOM 823 NZ LYS A 53 11.649 -13.031 5.098 1.00 1.00 N ATOM 0 H LYS A 53 12.542 -8.999 2.259 1.00 1.00 H new ATOM 0 HA LYS A 53 10.406 -7.221 3.121 1.00 1.00 H new ATOM 0 HB2 LYS A 53 9.376 -9.327 3.923 1.00 1.00 H new ATOM 0 HB3 LYS A 53 9.852 -9.442 2.240 1.00 1.00 H new ATOM 0 HG2 LYS A 53 11.983 -10.616 2.937 1.00 1.00 H new ATOM 0 HG3 LYS A 53 11.472 -10.528 4.611 1.00 1.00 H new ATOM 0 HD2 LYS A 53 9.411 -11.867 4.064 1.00 1.00 H new ATOM 0 HD3 LYS A 53 9.894 -11.936 2.380 1.00 1.00 H new ATOM 0 HE2 LYS A 53 10.562 -14.026 3.564 1.00 1.00 H new ATOM 0 HE3 LYS A 53 11.979 -13.164 3.001 1.00 1.00 H new ATOM 0 HZ1 LYS A 53 11.954 -13.974 5.414 1.00 1.00 H new ATOM 0 HZ2 LYS A 53 12.455 -12.375 5.137 1.00 1.00 H new ATOM 0 HZ3 LYS A 53 10.891 -12.685 5.720 1.00 1.00 H new ATOM 837 N ASN A 54 12.795 -7.722 5.079 1.00 1.00 N ATOM 838 CA ASN A 54 13.340 -7.524 6.430 1.00 1.00 C ATOM 839 C ASN A 54 12.918 -6.168 6.986 1.00 1.00 C ATOM 840 O ASN A 54 12.998 -5.926 8.190 1.00 1.00 O ATOM 841 CB ASN A 54 14.878 -7.621 6.393 1.00 1.00 C ATOM 842 CG ASN A 54 15.300 -8.964 5.801 1.00 1.00 C ATOM 843 OD1 ASN A 54 14.660 -9.984 6.058 1.00 1.00 O ATOM 844 ND2 ASN A 54 16.341 -9.025 5.020 1.00 1.00 N ATOM 0 H ASN A 54 13.505 -7.771 4.348 1.00 1.00 H new ATOM 0 HA ASN A 54 12.945 -8.303 7.082 1.00 1.00 H new ATOM 0 HB2 ASN A 54 15.288 -6.806 5.797 1.00 1.00 H new ATOM 0 HB3 ASN A 54 15.282 -7.514 7.400 1.00 1.00 H new ATOM 0 HD21 ASN A 54 16.627 -9.919 4.620 1.00 1.00 H new ATOM 0 HD22 ASN A 54 16.870 -8.179 4.808 1.00 1.00 H new ATOM 851 N TRP A 55 12.464 -5.281 6.106 1.00 1.00 N ATOM 852 CA TRP A 55 12.028 -3.942 6.502 1.00 1.00 C ATOM 853 C TRP A 55 10.788 -4.051 7.385 1.00 1.00 C ATOM 854 O TRP A 55 10.605 -3.250 8.302 1.00 1.00 O ATOM 855 CB TRP A 55 11.711 -3.112 5.230 1.00 1.00 C ATOM 856 CG TRP A 55 12.979 -2.756 4.504 1.00 1.00 C ATOM 857 CD1 TRP A 55 13.846 -3.644 3.965 1.00 1.00 C ATOM 858 CD2 TRP A 55 13.530 -1.433 4.234 1.00 1.00 C ATOM 859 NE1 TRP A 55 14.891 -2.953 3.382 1.00 1.00 N ATOM 860 CE2 TRP A 55 14.743 -1.587 3.522 1.00 1.00 C ATOM 861 CE3 TRP A 55 13.099 -0.127 4.534 1.00 1.00 C ATOM 862 CZ2 TRP A 55 15.503 -0.487 3.123 1.00 1.00 C ATOM 863 CZ3 TRP A 55 13.861 0.984 4.134 1.00 1.00 C ATOM 864 CH2 TRP A 55 15.060 0.804 3.430 1.00 1.00 C ATOM 0 H TRP A 55 12.387 -5.466 5.106 1.00 1.00 H new ATOM 0 HA TRP A 55 12.818 -3.445 7.065 1.00 1.00 H new ATOM 0 HB2 TRP A 55 11.055 -3.681 4.571 1.00 1.00 H new ATOM 0 HB3 TRP A 55 11.175 -2.204 5.505 1.00 1.00 H new ATOM 0 HD1 TRP A 55 13.739 -4.718 3.987 1.00 1.00 H new ATOM 0 HE1 TRP A 55 15.676 -3.398 2.906 1.00 1.00 H new ATOM 0 HE3 TRP A 55 12.176 0.022 5.075 1.00 1.00 H new ATOM 0 HZ2 TRP A 55 16.426 -0.631 2.581 1.00 1.00 H new ATOM 0 HZ3 TRP A 55 13.521 1.982 4.370 1.00 1.00 H new ATOM 0 HH2 TRP A 55 15.641 1.662 3.125 1.00 1.00 H new ATOM 875 N ASP A 56 9.943 -5.039 7.112 1.00 1.00 N ATOM 876 CA ASP A 56 8.707 -5.300 7.875 1.00 1.00 C ATOM 877 C ASP A 56 8.002 -4.011 8.330 1.00 1.00 C ATOM 878 O ASP A 56 8.034 -3.650 9.507 1.00 1.00 O ATOM 879 CB ASP A 56 9.057 -6.186 9.087 1.00 1.00 C ATOM 880 CG ASP A 56 7.804 -6.701 9.797 1.00 1.00 C ATOM 881 OD1 ASP A 56 6.769 -6.064 9.695 1.00 1.00 O ATOM 882 OD2 ASP A 56 7.898 -7.743 10.427 1.00 1.00 O ATOM 0 H ASP A 56 10.091 -5.696 6.346 1.00 1.00 H new ATOM 0 HA ASP A 56 8.003 -5.811 7.219 1.00 1.00 H new ATOM 0 HB2 ASP A 56 9.661 -7.031 8.757 1.00 1.00 H new ATOM 0 HB3 ASP A 56 9.664 -5.616 9.790 1.00 1.00 H new ATOM 887 N GLU A 57 7.362 -3.305 7.405 1.00 1.00 N ATOM 888 CA GLU A 57 6.667 -2.043 7.730 1.00 1.00 C ATOM 889 C GLU A 57 5.184 -2.302 8.011 1.00 1.00 C ATOM 890 O GLU A 57 4.370 -2.388 7.090 1.00 1.00 O ATOM 891 CB GLU A 57 6.834 -1.041 6.551 1.00 1.00 C ATOM 892 CG GLU A 57 6.286 0.358 6.934 1.00 1.00 C ATOM 893 CD GLU A 57 6.485 1.353 5.792 1.00 1.00 C ATOM 894 OE1 GLU A 57 6.124 1.024 4.678 1.00 1.00 O ATOM 895 OE2 GLU A 57 6.992 2.438 6.054 1.00 1.00 O ATOM 0 H GLU A 57 7.304 -3.576 6.423 1.00 1.00 H new ATOM 0 HA GLU A 57 7.109 -1.613 8.629 1.00 1.00 H new ATOM 0 HB2 GLU A 57 7.887 -0.962 6.281 1.00 1.00 H new ATOM 0 HB3 GLU A 57 6.307 -1.415 5.673 1.00 1.00 H new ATOM 0 HG2 GLU A 57 5.226 0.284 7.176 1.00 1.00 H new ATOM 0 HG3 GLU A 57 6.793 0.719 7.829 1.00 1.00 H new ATOM 902 N TRP A 58 4.823 -2.405 9.287 1.00 1.00 N ATOM 903 CA TRP A 58 3.429 -2.628 9.707 1.00 1.00 C ATOM 904 C TRP A 58 2.720 -1.266 9.769 1.00 1.00 C ATOM 905 O TRP A 58 3.183 -0.326 10.416 1.00 1.00 O ATOM 906 CB TRP A 58 3.388 -3.332 11.118 1.00 1.00 C ATOM 907 CG TRP A 58 3.306 -4.835 10.990 1.00 1.00 C ATOM 908 CD1 TRP A 58 2.281 -5.507 10.409 1.00 1.00 C ATOM 909 CD2 TRP A 58 4.244 -5.853 11.458 1.00 1.00 C ATOM 910 NE1 TRP A 58 2.538 -6.863 10.472 1.00 1.00 N ATOM 911 CE2 TRP A 58 3.732 -7.129 11.108 1.00 1.00 C ATOM 912 CE3 TRP A 58 5.474 -5.796 12.137 1.00 1.00 C ATOM 913 CZ2 TRP A 58 4.419 -8.305 11.417 1.00 1.00 C ATOM 914 CZ3 TRP A 58 6.168 -6.978 12.452 1.00 1.00 C ATOM 915 CH2 TRP A 58 5.641 -8.231 12.092 1.00 1.00 C ATOM 0 H TRP A 58 5.482 -2.337 10.063 1.00 1.00 H new ATOM 0 HA TRP A 58 2.924 -3.278 8.993 1.00 1.00 H new ATOM 0 HB2 TRP A 58 4.279 -3.063 11.685 1.00 1.00 H new ATOM 0 HB3 TRP A 58 2.529 -2.967 11.682 1.00 1.00 H new ATOM 0 HD1 TRP A 58 1.405 -5.055 9.968 1.00 1.00 H new ATOM 0 HE1 TRP A 58 1.919 -7.580 10.094 1.00 1.00 H new ATOM 0 HE3 TRP A 58 5.888 -4.839 12.418 1.00 1.00 H new ATOM 0 HZ2 TRP A 58 4.009 -9.264 11.137 1.00 1.00 H new ATOM 0 HZ3 TRP A 58 7.112 -6.923 12.974 1.00 1.00 H new ATOM 0 HH2 TRP A 58 6.179 -9.135 12.337 1.00 1.00 H new ATOM 926 N VAL A 59 1.573 -1.164 9.106 1.00 1.00 N ATOM 927 CA VAL A 59 0.809 0.112 9.086 1.00 1.00 C ATOM 928 C VAL A 59 -0.730 -0.128 9.052 1.00 1.00 C ATOM 929 O VAL A 59 -1.185 -1.150 8.536 1.00 1.00 O ATOM 930 CB VAL A 59 1.257 0.975 7.838 1.00 1.00 C ATOM 931 CG1 VAL A 59 2.549 1.782 8.143 1.00 1.00 C ATOM 932 CG2 VAL A 59 1.507 0.060 6.610 1.00 1.00 C ATOM 0 H VAL A 59 1.145 -1.925 8.579 1.00 1.00 H new ATOM 0 HA VAL A 59 1.030 0.651 10.007 1.00 1.00 H new ATOM 0 HB VAL A 59 0.451 1.675 7.618 1.00 1.00 H new ATOM 0 HG11 VAL A 59 2.830 2.364 7.265 1.00 1.00 H new ATOM 0 HG12 VAL A 59 2.369 2.454 8.982 1.00 1.00 H new ATOM 0 HG13 VAL A 59 3.356 1.095 8.396 1.00 1.00 H new ATOM 0 HG21 VAL A 59 1.814 0.668 5.759 1.00 1.00 H new ATOM 0 HG22 VAL A 59 2.292 -0.658 6.845 1.00 1.00 H new ATOM 0 HG23 VAL A 59 0.590 -0.474 6.361 1.00 1.00 H new ATOM 942 N PRO A 60 -1.503 0.793 9.559 1.00 1.00 N ATOM 943 CA PRO A 60 -3.012 0.652 9.548 1.00 1.00 C ATOM 944 C PRO A 60 -3.601 0.851 8.142 1.00 1.00 C ATOM 945 O PRO A 60 -2.987 1.466 7.267 1.00 1.00 O ATOM 946 CB PRO A 60 -3.470 1.772 10.522 1.00 1.00 C ATOM 947 CG PRO A 60 -2.444 2.845 10.302 1.00 1.00 C ATOM 948 CD PRO A 60 -1.113 2.081 10.229 1.00 1.00 C ATOM 0 HA PRO A 60 -3.347 -0.342 9.843 1.00 1.00 H new ATOM 0 HB2 PRO A 60 -4.476 2.122 10.292 1.00 1.00 H new ATOM 0 HB3 PRO A 60 -3.481 1.429 11.556 1.00 1.00 H new ATOM 0 HG2 PRO A 60 -2.637 3.399 9.383 1.00 1.00 H new ATOM 0 HG3 PRO A 60 -2.444 3.569 11.116 1.00 1.00 H new ATOM 0 HD2 PRO A 60 -0.365 2.626 9.653 1.00 1.00 H new ATOM 0 HD3 PRO A 60 -0.690 1.910 11.219 1.00 1.00 H new ATOM 956 N GLU A 61 -4.808 0.338 7.933 1.00 1.00 N ATOM 957 CA GLU A 61 -5.505 0.454 6.639 1.00 1.00 C ATOM 958 C GLU A 61 -5.559 1.910 6.165 1.00 1.00 C ATOM 959 O GLU A 61 -5.757 2.192 4.984 1.00 1.00 O ATOM 960 CB GLU A 61 -6.948 -0.108 6.773 1.00 1.00 C ATOM 961 CG GLU A 61 -7.691 0.588 7.939 1.00 1.00 C ATOM 962 CD GLU A 61 -9.105 0.017 8.093 1.00 1.00 C ATOM 963 OE1 GLU A 61 -9.253 -1.187 7.954 1.00 1.00 O ATOM 964 OE2 GLU A 61 -10.012 0.790 8.355 1.00 1.00 O ATOM 0 H GLU A 61 -5.335 -0.168 8.644 1.00 1.00 H new ATOM 0 HA GLU A 61 -4.950 -0.123 5.899 1.00 1.00 H new ATOM 0 HB2 GLU A 61 -7.493 0.046 5.842 1.00 1.00 H new ATOM 0 HB3 GLU A 61 -6.912 -1.183 6.947 1.00 1.00 H new ATOM 0 HG2 GLU A 61 -7.134 0.451 8.866 1.00 1.00 H new ATOM 0 HG3 GLU A 61 -7.744 1.661 7.755 1.00 1.00 H new ATOM 971 N ASN A 62 -5.382 2.844 7.095 1.00 1.00 N ATOM 972 CA ASN A 62 -5.425 4.271 6.782 1.00 1.00 C ATOM 973 C ASN A 62 -4.302 4.674 5.820 1.00 1.00 C ATOM 974 O ASN A 62 -4.524 5.459 4.897 1.00 1.00 O ATOM 975 CB ASN A 62 -5.316 5.092 8.085 1.00 1.00 C ATOM 976 CG ASN A 62 -6.437 4.702 9.049 1.00 1.00 C ATOM 977 OD1 ASN A 62 -7.569 4.467 8.623 1.00 1.00 O ATOM 978 ND2 ASN A 62 -6.187 4.620 10.328 1.00 1.00 N ATOM 0 H ASN A 62 -5.206 2.637 8.078 1.00 1.00 H new ATOM 0 HA ASN A 62 -6.376 4.478 6.291 1.00 1.00 H new ATOM 0 HB2 ASN A 62 -4.347 4.918 8.553 1.00 1.00 H new ATOM 0 HB3 ASN A 62 -5.375 6.157 7.859 1.00 1.00 H new ATOM 0 HD21 ASN A 62 -6.930 4.361 10.977 1.00 1.00 H new ATOM 0 HD22 ASN A 62 -5.249 4.815 10.678 1.00 1.00 H new ATOM 985 N ARG A 63 -3.098 4.148 6.027 1.00 1.00 N ATOM 986 CA ARG A 63 -1.937 4.475 5.172 1.00 1.00 C ATOM 987 C ARG A 63 -1.901 3.580 3.930 1.00 1.00 C ATOM 988 O ARG A 63 -1.030 3.732 3.073 1.00 1.00 O ATOM 989 CB ARG A 63 -0.612 4.305 5.996 1.00 1.00 C ATOM 990 CG ARG A 63 0.559 5.197 5.429 1.00 1.00 C ATOM 991 CD ARG A 63 0.502 6.632 6.014 1.00 1.00 C ATOM 992 NE ARG A 63 1.465 7.500 5.328 1.00 1.00 N ATOM 993 CZ ARG A 63 1.624 8.788 5.666 1.00 1.00 C ATOM 994 NH1 ARG A 63 0.925 9.311 6.642 1.00 1.00 N ATOM 995 NH2 ARG A 63 2.481 9.526 5.018 1.00 1.00 N ATOM 0 H ARG A 63 -2.890 3.491 6.779 1.00 1.00 H new ATOM 0 HA ARG A 63 -2.030 5.509 4.841 1.00 1.00 H new ATOM 0 HB2 ARG A 63 -0.797 4.569 7.037 1.00 1.00 H new ATOM 0 HB3 ARG A 63 -0.309 3.258 5.982 1.00 1.00 H new ATOM 0 HG2 ARG A 63 1.518 4.740 5.672 1.00 1.00 H new ATOM 0 HG3 ARG A 63 0.493 5.241 4.342 1.00 1.00 H new ATOM 0 HD2 ARG A 63 -0.504 7.037 5.905 1.00 1.00 H new ATOM 0 HD3 ARG A 63 0.722 6.606 7.081 1.00 1.00 H new ATOM 0 HE ARG A 63 2.030 7.113 4.572 1.00 1.00 H new ATOM 0 HH11 ARG A 63 0.253 8.738 7.152 1.00 1.00 H new ATOM 0 HH12 ARG A 63 1.053 10.292 6.892 1.00 1.00 H new ATOM 0 HH21 ARG A 63 3.028 9.123 4.257 1.00 1.00 H new ATOM 0 HH22 ARG A 63 2.605 10.506 5.272 1.00 1.00 H new ATOM 1009 N VAL A 64 -2.847 2.655 3.817 1.00 1.00 N ATOM 1010 CA VAL A 64 -2.909 1.729 2.663 1.00 1.00 C ATOM 1011 C VAL A 64 -3.890 2.273 1.620 1.00 1.00 C ATOM 1012 O VAL A 64 -5.030 2.631 1.915 1.00 1.00 O ATOM 1013 CB VAL A 64 -3.350 0.308 3.131 1.00 1.00 C ATOM 1014 CG1 VAL A 64 -3.323 -0.697 1.944 1.00 1.00 C ATOM 1015 CG2 VAL A 64 -2.385 -0.189 4.233 1.00 1.00 C ATOM 0 H VAL A 64 -3.588 2.516 4.504 1.00 1.00 H new ATOM 0 HA VAL A 64 -1.918 1.651 2.215 1.00 1.00 H new ATOM 0 HB VAL A 64 -4.367 0.370 3.517 1.00 1.00 H new ATOM 0 HG11 VAL A 64 -3.634 -1.681 2.294 1.00 1.00 H new ATOM 0 HG12 VAL A 64 -4.004 -0.357 1.164 1.00 1.00 H new ATOM 0 HG13 VAL A 64 -2.312 -0.758 1.542 1.00 1.00 H new ATOM 0 HG21 VAL A 64 -2.690 -1.182 4.563 1.00 1.00 H new ATOM 0 HG22 VAL A 64 -1.371 -0.234 3.835 1.00 1.00 H new ATOM 0 HG23 VAL A 64 -2.413 0.499 5.078 1.00 1.00 H new ATOM 1025 N LEU A 65 -3.437 2.322 0.372 1.00 1.00 N ATOM 1026 CA LEU A 65 -4.288 2.814 -0.745 1.00 1.00 C ATOM 1027 C LEU A 65 -4.435 1.726 -1.807 1.00 1.00 C ATOM 1028 O LEU A 65 -3.463 1.120 -2.254 1.00 1.00 O ATOM 1029 CB LEU A 65 -3.670 4.101 -1.352 1.00 1.00 C ATOM 1030 CG LEU A 65 -4.587 4.745 -2.453 1.00 1.00 C ATOM 1031 CD1 LEU A 65 -5.963 5.219 -1.872 1.00 1.00 C ATOM 1032 CD2 LEU A 65 -3.850 5.957 -3.084 1.00 1.00 C ATOM 0 H LEU A 65 -2.499 2.034 0.094 1.00 1.00 H new ATOM 0 HA LEU A 65 -5.280 3.056 -0.364 1.00 1.00 H new ATOM 0 HB2 LEU A 65 -3.497 4.827 -0.558 1.00 1.00 H new ATOM 0 HB3 LEU A 65 -2.698 3.864 -1.785 1.00 1.00 H new ATOM 0 HG LEU A 65 -4.791 3.983 -3.206 1.00 1.00 H new ATOM 0 HD11 LEU A 65 -6.563 5.657 -2.669 1.00 1.00 H new ATOM 0 HD12 LEU A 65 -6.492 4.366 -1.447 1.00 1.00 H new ATOM 0 HD13 LEU A 65 -5.793 5.964 -1.095 1.00 1.00 H new ATOM 0 HD21 LEU A 65 -4.481 6.409 -3.849 1.00 1.00 H new ATOM 0 HD22 LEU A 65 -3.634 6.694 -2.311 1.00 1.00 H new ATOM 0 HD23 LEU A 65 -2.917 5.620 -3.536 1.00 1.00 H new ATOM 1044 N LYS A 66 -5.674 1.485 -2.222 1.00 1.00 N ATOM 1045 CA LYS A 66 -5.968 0.467 -3.230 1.00 1.00 C ATOM 1046 C LYS A 66 -5.414 0.887 -4.600 1.00 1.00 C ATOM 1047 O LYS A 66 -5.121 2.058 -4.840 1.00 1.00 O ATOM 1048 CB LYS A 66 -7.513 0.193 -3.290 1.00 1.00 C ATOM 1049 CG LYS A 66 -8.361 1.489 -3.080 1.00 1.00 C ATOM 1050 CD LYS A 66 -7.955 2.614 -4.073 1.00 1.00 C ATOM 1051 CE LYS A 66 -8.988 3.763 -4.041 1.00 1.00 C ATOM 1052 NZ LYS A 66 -9.098 4.303 -2.655 1.00 1.00 N ATOM 0 H LYS A 66 -6.495 1.982 -1.876 1.00 1.00 H new ATOM 0 HA LYS A 66 -5.474 -0.463 -2.948 1.00 1.00 H new ATOM 0 HB2 LYS A 66 -7.763 -0.248 -4.255 1.00 1.00 H new ATOM 0 HB3 LYS A 66 -7.779 -0.538 -2.527 1.00 1.00 H new ATOM 0 HG2 LYS A 66 -9.418 1.256 -3.208 1.00 1.00 H new ATOM 0 HG3 LYS A 66 -8.234 1.844 -2.057 1.00 1.00 H new ATOM 0 HD2 LYS A 66 -6.968 2.997 -3.814 1.00 1.00 H new ATOM 0 HD3 LYS A 66 -7.885 2.208 -5.082 1.00 1.00 H new ATOM 0 HE2 LYS A 66 -8.687 4.555 -4.727 1.00 1.00 H new ATOM 0 HE3 LYS A 66 -9.959 3.401 -4.379 1.00 1.00 H new ATOM 0 HZ1 LYS A 66 -10.041 4.087 -2.272 1.00 1.00 H new ATOM 0 HZ2 LYS A 66 -8.372 3.865 -2.053 1.00 1.00 H new ATOM 0 HZ3 LYS A 66 -8.959 5.333 -2.672 1.00 1.00 H new ATOM 1066 N TYR A 67 -5.286 -0.087 -5.494 1.00 1.00 N ATOM 1067 CA TYR A 67 -4.776 0.165 -6.852 1.00 1.00 C ATOM 1068 C TYR A 67 -5.949 0.497 -7.784 1.00 1.00 C ATOM 1069 O TYR A 67 -6.867 -0.296 -7.991 1.00 1.00 O ATOM 1070 CB TYR A 67 -4.024 -1.086 -7.354 1.00 1.00 C ATOM 1071 CG TYR A 67 -3.394 -0.804 -8.731 1.00 1.00 C ATOM 1072 CD1 TYR A 67 -2.194 -0.068 -8.813 1.00 1.00 C ATOM 1073 CD2 TYR A 67 -4.015 -1.248 -9.915 1.00 1.00 C ATOM 1074 CE1 TYR A 67 -1.628 0.217 -10.063 1.00 1.00 C ATOM 1075 CE2 TYR A 67 -3.441 -0.963 -11.160 1.00 1.00 C ATOM 1076 CZ TYR A 67 -2.251 -0.232 -11.234 1.00 1.00 C ATOM 1077 OH TYR A 67 -1.699 0.052 -12.465 1.00 1.00 O ATOM 0 H TYR A 67 -5.526 -1.061 -5.310 1.00 1.00 H new ATOM 0 HA TYR A 67 -4.087 1.010 -6.841 1.00 1.00 H new ATOM 0 HB2 TYR A 67 -3.249 -1.365 -6.640 1.00 1.00 H new ATOM 0 HB3 TYR A 67 -4.711 -1.929 -7.425 1.00 1.00 H new ATOM 0 HD1 TYR A 67 -1.710 0.277 -7.911 1.00 1.00 H new ATOM 0 HD2 TYR A 67 -4.936 -1.810 -9.862 1.00 1.00 H new ATOM 0 HE1 TYR A 67 -0.710 0.783 -10.123 1.00 1.00 H new ATOM 0 HE2 TYR A 67 -3.918 -1.308 -12.065 1.00 1.00 H new ATOM 0 HH TYR A 67 -2.258 -0.335 -13.171 1.00 1.00 H new ATOM 1087 N ASN A 68 -5.905 1.696 -8.356 1.00 1.00 N ATOM 1088 CA ASN A 68 -6.969 2.148 -9.269 1.00 1.00 C ATOM 1089 C ASN A 68 -6.425 3.193 -10.238 1.00 1.00 C ATOM 1090 O ASN A 68 -5.746 4.134 -9.828 1.00 1.00 O ATOM 1091 CB ASN A 68 -8.135 2.742 -8.446 1.00 1.00 C ATOM 1092 CG ASN A 68 -9.332 3.076 -9.345 1.00 1.00 C ATOM 1093 OD1 ASN A 68 -9.159 3.487 -10.493 1.00 1.00 O ATOM 1094 ND2 ASN A 68 -10.544 2.914 -8.890 1.00 1.00 N ATOM 0 H ASN A 68 -5.155 2.372 -8.211 1.00 1.00 H new ATOM 0 HA ASN A 68 -7.331 1.297 -9.846 1.00 1.00 H new ATOM 0 HB2 ASN A 68 -8.440 2.032 -7.678 1.00 1.00 H new ATOM 0 HB3 ASN A 68 -7.800 3.643 -7.932 1.00 1.00 H new ATOM 0 HD21 ASN A 68 -11.345 3.128 -9.485 1.00 1.00 H new ATOM 0 HD22 ASN A 68 -10.691 2.574 -7.940 1.00 1.00 H new ATOM 1101 N ASP A 69 -6.741 3.021 -11.517 1.00 1.00 N ATOM 1102 CA ASP A 69 -6.298 3.955 -12.564 1.00 1.00 C ATOM 1103 C ASP A 69 -6.506 5.431 -12.151 1.00 1.00 C ATOM 1104 O ASP A 69 -5.940 6.345 -12.751 1.00 1.00 O ATOM 1105 CB ASP A 69 -7.067 3.659 -13.861 1.00 1.00 C ATOM 1106 CG ASP A 69 -6.844 2.205 -14.280 1.00 1.00 C ATOM 1107 OD1 ASP A 69 -5.731 1.726 -14.118 1.00 1.00 O ATOM 1108 OD2 ASP A 69 -7.785 1.591 -14.753 1.00 1.00 O ATOM 0 H ASP A 69 -7.304 2.243 -11.862 1.00 1.00 H new ATOM 0 HA ASP A 69 -5.229 3.810 -12.718 1.00 1.00 H new ATOM 0 HB2 ASP A 69 -8.131 3.845 -13.713 1.00 1.00 H new ATOM 0 HB3 ASP A 69 -6.733 4.330 -14.653 1.00 1.00 H new ATOM 1113 N ASP A 70 -7.324 5.654 -11.127 1.00 1.00 N ATOM 1114 CA ASP A 70 -7.596 7.009 -10.624 1.00 1.00 C ATOM 1115 C ASP A 70 -6.431 7.512 -9.765 1.00 1.00 C ATOM 1116 O ASP A 70 -5.925 8.612 -9.990 1.00 1.00 O ATOM 1117 CB ASP A 70 -8.899 7.013 -9.805 1.00 1.00 C ATOM 1118 CG ASP A 70 -10.050 6.487 -10.666 1.00 1.00 C ATOM 1119 OD1 ASP A 70 -10.221 6.997 -11.760 1.00 1.00 O ATOM 1120 OD2 ASP A 70 -10.736 5.582 -10.222 1.00 1.00 O ATOM 0 H ASP A 70 -7.815 4.915 -10.623 1.00 1.00 H new ATOM 0 HA ASP A 70 -7.708 7.679 -11.476 1.00 1.00 H new ATOM 0 HB2 ASP A 70 -8.783 6.392 -8.916 1.00 1.00 H new ATOM 0 HB3 ASP A 70 -9.121 8.023 -9.461 1.00 1.00 H new ATOM 1125 N ASN A 71 -5.999 6.726 -8.785 1.00 1.00 N ATOM 1126 CA ASN A 71 -4.875 7.116 -7.917 1.00 1.00 C ATOM 1127 C ASN A 71 -3.590 7.115 -8.738 1.00 1.00 C ATOM 1128 O ASN A 71 -2.676 7.900 -8.484 1.00 1.00 O ATOM 1129 CB ASN A 71 -4.760 6.167 -6.715 1.00 1.00 C ATOM 1130 CG ASN A 71 -4.717 4.723 -7.178 1.00 1.00 C ATOM 1131 OD1 ASN A 71 -3.872 4.365 -7.989 1.00 1.00 O ATOM 1132 ND2 ASN A 71 -5.575 3.866 -6.702 1.00 1.00 N ATOM 0 H ASN A 71 -6.404 5.816 -8.566 1.00 1.00 H new ATOM 0 HA ASN A 71 -5.050 8.118 -7.526 1.00 1.00 H new ATOM 0 HB2 ASN A 71 -3.860 6.399 -6.146 1.00 1.00 H new ATOM 0 HB3 ASN A 71 -5.607 6.315 -6.045 1.00 1.00 H new ATOM 0 HD21 ASN A 71 -5.545 2.892 -7.005 1.00 1.00 H new ATOM 0 HD22 ASN A 71 -6.277 4.169 -6.027 1.00 1.00 H new ATOM 1139 N VAL A 72 -3.529 6.243 -9.738 1.00 1.00 N ATOM 1140 CA VAL A 72 -2.353 6.184 -10.624 1.00 1.00 C ATOM 1141 C VAL A 72 -2.262 7.531 -11.356 1.00 1.00 C ATOM 1142 O VAL A 72 -1.179 8.102 -11.495 1.00 1.00 O ATOM 1143 CB VAL A 72 -2.485 5.026 -11.649 1.00 1.00 C ATOM 1144 CG1 VAL A 72 -1.294 5.016 -12.656 1.00 1.00 C ATOM 1145 CG2 VAL A 72 -2.527 3.669 -10.906 1.00 1.00 C ATOM 0 H VAL A 72 -4.265 5.572 -9.961 1.00 1.00 H new ATOM 0 HA VAL A 72 -1.453 5.997 -10.039 1.00 1.00 H new ATOM 0 HB VAL A 72 -3.409 5.180 -12.206 1.00 1.00 H new ATOM 0 HG11 VAL A 72 -1.419 4.192 -13.359 1.00 1.00 H new ATOM 0 HG12 VAL A 72 -1.271 5.959 -13.202 1.00 1.00 H new ATOM 0 HG13 VAL A 72 -0.358 4.890 -12.112 1.00 1.00 H new ATOM 0 HG21 VAL A 72 -2.620 2.860 -11.631 1.00 1.00 H new ATOM 0 HG22 VAL A 72 -1.609 3.539 -10.333 1.00 1.00 H new ATOM 0 HG23 VAL A 72 -3.382 3.650 -10.230 1.00 1.00 H new ATOM 1155 N LYS A 73 -3.402 8.029 -11.820 1.00 1.00 N ATOM 1156 CA LYS A 73 -3.487 9.306 -12.534 1.00 1.00 C ATOM 1157 C LYS A 73 -3.015 10.440 -11.619 1.00 1.00 C ATOM 1158 O LYS A 73 -2.329 11.359 -12.067 1.00 1.00 O ATOM 1159 CB LYS A 73 -4.947 9.537 -12.983 1.00 1.00 C ATOM 1160 CG LYS A 73 -5.077 10.791 -13.879 1.00 1.00 C ATOM 1161 CD LYS A 73 -6.553 10.976 -14.307 1.00 1.00 C ATOM 1162 CE LYS A 73 -6.691 12.207 -15.216 1.00 1.00 C ATOM 1163 NZ LYS A 73 -5.870 11.999 -16.442 1.00 1.00 N ATOM 0 H LYS A 73 -4.301 7.559 -11.713 1.00 1.00 H new ATOM 0 HA LYS A 73 -2.845 9.285 -13.415 1.00 1.00 H new ATOM 0 HB2 LYS A 73 -5.303 8.662 -13.527 1.00 1.00 H new ATOM 0 HB3 LYS A 73 -5.584 9.648 -12.106 1.00 1.00 H new ATOM 0 HG2 LYS A 73 -4.732 11.673 -13.339 1.00 1.00 H new ATOM 0 HG3 LYS A 73 -4.443 10.688 -14.760 1.00 1.00 H new ATOM 0 HD2 LYS A 73 -6.901 10.086 -14.832 1.00 1.00 H new ATOM 0 HD3 LYS A 73 -7.183 11.093 -13.425 1.00 1.00 H new ATOM 0 HE2 LYS A 73 -7.736 12.362 -15.484 1.00 1.00 H new ATOM 0 HE3 LYS A 73 -6.361 13.103 -14.690 1.00 1.00 H new ATOM 0 HZ1 LYS A 73 -6.414 12.294 -17.278 1.00 1.00 H new ATOM 0 HZ2 LYS A 73 -5.000 12.565 -16.377 1.00 1.00 H new ATOM 0 HZ3 LYS A 73 -5.623 10.992 -16.527 1.00 1.00 H new ATOM 1177 N ARG A 74 -3.367 10.372 -10.339 1.00 1.00 N ATOM 1178 CA ARG A 74 -2.960 11.396 -9.364 1.00 1.00 C ATOM 1179 C ARG A 74 -1.437 11.379 -9.223 1.00 1.00 C ATOM 1180 O ARG A 74 -0.815 12.431 -9.078 1.00 1.00 O ATOM 1181 CB ARG A 74 -3.633 11.166 -7.986 1.00 1.00 C ATOM 1182 CG ARG A 74 -5.158 11.435 -8.078 1.00 1.00 C ATOM 1183 CD ARG A 74 -5.821 11.220 -6.706 1.00 1.00 C ATOM 1184 NE ARG A 74 -5.257 12.169 -5.745 1.00 1.00 N ATOM 1185 CZ ARG A 74 -5.611 12.177 -4.456 1.00 1.00 C ATOM 1186 NH1 ARG A 74 -6.498 11.329 -3.999 1.00 1.00 N ATOM 1187 NH2 ARG A 74 -5.062 13.042 -3.647 1.00 1.00 N ATOM 0 H ARG A 74 -3.934 9.621 -9.946 1.00 1.00 H new ATOM 0 HA ARG A 74 -3.285 12.371 -9.727 1.00 1.00 H new ATOM 0 HB2 ARG A 74 -3.457 10.143 -7.654 1.00 1.00 H new ATOM 0 HB3 ARG A 74 -3.185 11.824 -7.241 1.00 1.00 H new ATOM 0 HG2 ARG A 74 -5.334 12.455 -8.419 1.00 1.00 H new ATOM 0 HG3 ARG A 74 -5.608 10.770 -8.815 1.00 1.00 H new ATOM 0 HD2 ARG A 74 -6.899 11.360 -6.784 1.00 1.00 H new ATOM 0 HD3 ARG A 74 -5.656 10.198 -6.365 1.00 1.00 H new ATOM 0 HE ARG A 74 -4.569 12.848 -6.070 1.00 1.00 H new ATOM 0 HH11 ARG A 74 -6.928 10.652 -4.629 1.00 1.00 H new ATOM 0 HH12 ARG A 74 -6.759 11.346 -3.013 1.00 1.00 H new ATOM 0 HH21 ARG A 74 -4.370 13.703 -4.000 1.00 1.00 H new ATOM 0 HH22 ARG A 74 -5.325 13.057 -2.662 1.00 1.00 H new ATOM 1201 N ARG A 75 -0.831 10.198 -9.277 1.00 1.00 N ATOM 1202 CA ARG A 75 0.631 10.077 -9.182 1.00 1.00 C ATOM 1203 C ARG A 75 1.251 10.750 -10.404 1.00 1.00 C ATOM 1204 O ARG A 75 2.261 11.446 -10.303 1.00 1.00 O ATOM 1205 CB ARG A 75 1.047 8.595 -9.102 1.00 1.00 C ATOM 1206 CG ARG A 75 2.582 8.462 -8.916 1.00 1.00 C ATOM 1207 CD ARG A 75 2.972 6.983 -8.771 1.00 1.00 C ATOM 1208 NE ARG A 75 4.431 6.865 -8.623 1.00 1.00 N ATOM 1209 CZ ARG A 75 5.070 5.694 -8.774 1.00 1.00 C ATOM 1210 NH1 ARG A 75 4.404 4.615 -9.089 1.00 1.00 N ATOM 1211 NH2 ARG A 75 6.363 5.636 -8.614 1.00 1.00 N ATOM 0 H ARG A 75 -1.321 9.310 -9.386 1.00 1.00 H new ATOM 0 HA ARG A 75 0.986 10.566 -8.275 1.00 1.00 H new ATOM 0 HB2 ARG A 75 0.532 8.113 -8.271 1.00 1.00 H new ATOM 0 HB3 ARG A 75 0.740 8.077 -10.011 1.00 1.00 H new ATOM 0 HG2 ARG A 75 3.099 8.900 -9.770 1.00 1.00 H new ATOM 0 HG3 ARG A 75 2.898 9.017 -8.033 1.00 1.00 H new ATOM 0 HD2 ARG A 75 2.473 6.549 -7.905 1.00 1.00 H new ATOM 0 HD3 ARG A 75 2.639 6.422 -9.644 1.00 1.00 H new ATOM 0 HE ARG A 75 4.974 7.699 -8.399 1.00 1.00 H new ATOM 0 HH11 ARG A 75 3.394 4.660 -9.221 1.00 1.00 H new ATOM 0 HH12 ARG A 75 4.894 3.728 -9.203 1.00 1.00 H new ATOM 0 HH21 ARG A 75 6.886 6.479 -8.375 1.00 1.00 H new ATOM 0 HH22 ARG A 75 6.852 4.748 -8.728 1.00 1.00 H new ATOM 1225 N GLN A 76 0.636 10.546 -11.564 1.00 1.00 N ATOM 1226 CA GLN A 76 1.102 11.149 -12.815 1.00 1.00 C ATOM 1227 C GLN A 76 0.884 12.661 -12.725 1.00 1.00 C ATOM 1228 O GLN A 76 1.689 13.451 -13.217 1.00 1.00 O ATOM 1229 CB GLN A 76 0.330 10.549 -14.019 1.00 1.00 C ATOM 1230 CG GLN A 76 0.666 9.040 -14.207 1.00 1.00 C ATOM 1231 CD GLN A 76 2.132 8.840 -14.613 1.00 1.00 C ATOM 1232 OE1 GLN A 76 2.598 9.441 -15.581 1.00 1.00 O ATOM 1233 NE2 GLN A 76 2.889 8.021 -13.927 1.00 1.00 N ATOM 0 H GLN A 76 -0.194 9.963 -11.667 1.00 1.00 H new ATOM 0 HA GLN A 76 2.161 10.940 -12.966 1.00 1.00 H new ATOM 0 HB2 GLN A 76 -0.742 10.669 -13.863 1.00 1.00 H new ATOM 0 HB3 GLN A 76 0.584 11.097 -14.927 1.00 1.00 H new ATOM 0 HG2 GLN A 76 0.467 8.503 -13.280 1.00 1.00 H new ATOM 0 HG3 GLN A 76 0.014 8.613 -14.969 1.00 1.00 H new ATOM 0 HE21 GLN A 76 2.504 7.522 -13.125 1.00 1.00 H new ATOM 0 HE22 GLN A 76 3.863 7.882 -14.195 1.00 1.00 H new ATOM 1242 N GLU A 77 -0.208 13.059 -12.079 1.00 1.00 N ATOM 1243 CA GLU A 77 -0.518 14.495 -11.909 1.00 1.00 C ATOM 1244 C GLU A 77 0.542 15.120 -10.998 1.00 1.00 C ATOM 1245 O GLU A 77 1.169 16.129 -11.325 1.00 1.00 O ATOM 1246 CB GLU A 77 -1.920 14.664 -11.272 1.00 1.00 C ATOM 1247 CG GLU A 77 -2.377 16.142 -11.306 1.00 1.00 C ATOM 1248 CD GLU A 77 -3.762 16.281 -10.658 1.00 1.00 C ATOM 1249 OE1 GLU A 77 -3.943 15.730 -9.582 1.00 1.00 O ATOM 1250 OE2 GLU A 77 -4.614 16.926 -11.242 1.00 1.00 O ATOM 0 H GLU A 77 -0.892 12.425 -11.666 1.00 1.00 H new ATOM 0 HA GLU A 77 -0.515 14.989 -12.880 1.00 1.00 H new ATOM 0 HB2 GLU A 77 -2.642 14.045 -11.806 1.00 1.00 H new ATOM 0 HB3 GLU A 77 -1.899 14.311 -10.241 1.00 1.00 H new ATOM 0 HG2 GLU A 77 -1.656 16.766 -10.778 1.00 1.00 H new ATOM 0 HG3 GLU A 77 -2.412 16.496 -12.336 1.00 1.00 H new ATOM 1257 N LEU A 78 0.738 14.490 -9.844 1.00 1.00 N ATOM 1258 CA LEU A 78 1.720 14.946 -8.855 1.00 1.00 C ATOM 1259 C LEU A 78 3.130 14.927 -9.468 1.00 1.00 C ATOM 1260 O LEU A 78 3.920 15.853 -9.278 1.00 1.00 O ATOM 1261 CB LEU A 78 1.657 14.008 -7.618 1.00 1.00 C ATOM 1262 CG LEU A 78 0.317 14.196 -6.796 1.00 1.00 C ATOM 1263 CD1 LEU A 78 0.039 12.936 -5.931 1.00 1.00 C ATOM 1264 CD2 LEU A 78 0.409 15.436 -5.851 1.00 1.00 C ATOM 0 H LEU A 78 0.226 13.653 -9.565 1.00 1.00 H new ATOM 0 HA LEU A 78 1.492 15.967 -8.550 1.00 1.00 H new ATOM 0 HB2 LEU A 78 1.739 12.971 -7.945 1.00 1.00 H new ATOM 0 HB3 LEU A 78 2.510 14.206 -6.970 1.00 1.00 H new ATOM 0 HG LEU A 78 -0.491 14.347 -7.511 1.00 1.00 H new ATOM 0 HD11 LEU A 78 -0.885 13.076 -5.370 1.00 1.00 H new ATOM 0 HD12 LEU A 78 -0.058 12.065 -6.578 1.00 1.00 H new ATOM 0 HD13 LEU A 78 0.865 12.782 -5.237 1.00 1.00 H new ATOM 0 HD21 LEU A 78 -0.524 15.542 -5.298 1.00 1.00 H new ATOM 0 HD22 LEU A 78 1.232 15.299 -5.150 1.00 1.00 H new ATOM 0 HD23 LEU A 78 0.583 16.334 -6.444 1.00 1.00 H new ATOM 1276 N ALA A 79 3.434 13.876 -10.222 1.00 1.00 N ATOM 1277 CA ALA A 79 4.750 13.743 -10.860 1.00 1.00 C ATOM 1278 C ALA A 79 4.939 14.865 -11.870 1.00 1.00 C ATOM 1279 O ALA A 79 6.019 15.440 -12.003 1.00 1.00 O ATOM 1280 CB ALA A 79 4.864 12.372 -11.541 1.00 1.00 C ATOM 0 H ALA A 79 2.794 13.104 -10.409 1.00 1.00 H new ATOM 0 HA ALA A 79 5.533 13.816 -10.105 1.00 1.00 H new ATOM 0 HB1 ALA A 79 5.843 12.280 -12.012 1.00 1.00 H new ATOM 0 HB2 ALA A 79 4.744 11.585 -10.797 1.00 1.00 H new ATOM 0 HB3 ALA A 79 4.086 12.276 -12.298 1.00 1.00 H new ATOM 1286 N ARG A 80 3.864 15.188 -12.580 1.00 1.00 N ATOM 1287 CA ARG A 80 3.876 16.256 -13.578 1.00 1.00 C ATOM 1288 C ARG A 80 3.903 17.617 -12.881 1.00 1.00 C ATOM 1289 O ARG A 80 4.615 18.536 -13.288 1.00 1.00 O ATOM 1290 CB ARG A 80 2.616 16.130 -14.481 1.00 1.00 C ATOM 1291 CG ARG A 80 2.745 16.989 -15.786 1.00 1.00 C ATOM 1292 CD ARG A 80 3.474 16.192 -16.900 1.00 1.00 C ATOM 1293 NE ARG A 80 3.781 17.056 -18.045 1.00 1.00 N ATOM 1294 CZ ARG A 80 4.406 16.587 -19.138 1.00 1.00 C ATOM 1295 NH1 ARG A 80 4.740 15.323 -19.224 1.00 1.00 N ATOM 1296 NH2 ARG A 80 4.685 17.394 -20.124 1.00 1.00 N ATOM 0 H ARG A 80 2.963 14.721 -12.482 1.00 1.00 H new ATOM 0 HA ARG A 80 4.767 16.169 -14.199 1.00 1.00 H new ATOM 0 HB2 ARG A 80 2.464 15.084 -14.748 1.00 1.00 H new ATOM 0 HB3 ARG A 80 1.736 16.448 -13.922 1.00 1.00 H new ATOM 0 HG2 ARG A 80 1.754 17.284 -16.132 1.00 1.00 H new ATOM 0 HG3 ARG A 80 3.293 17.906 -15.570 1.00 1.00 H new ATOM 0 HD2 ARG A 80 4.395 15.765 -16.504 1.00 1.00 H new ATOM 0 HD3 ARG A 80 2.850 15.359 -17.225 1.00 1.00 H new ATOM 0 HE ARG A 80 3.513 18.039 -18.010 1.00 1.00 H new ATOM 0 HH11 ARG A 80 4.526 14.686 -18.457 1.00 1.00 H new ATOM 0 HH12 ARG A 80 5.214 14.976 -20.058 1.00 1.00 H new ATOM 0 HH21 ARG A 80 4.429 18.379 -20.065 1.00 1.00 H new ATOM 0 HH22 ARG A 80 5.159 17.040 -20.954 1.00 1.00 H new ATOM 1310 N GLN A 81 3.118 17.736 -11.816 1.00 1.00 N ATOM 1311 CA GLN A 81 3.022 18.976 -11.045 1.00 1.00 C ATOM 1312 C GLN A 81 4.372 19.294 -10.408 1.00 1.00 C ATOM 1313 O GLN A 81 4.804 20.447 -10.380 1.00 1.00 O ATOM 1314 CB GLN A 81 1.933 18.823 -9.953 1.00 1.00 C ATOM 1315 CG GLN A 81 1.615 20.183 -9.294 1.00 1.00 C ATOM 1316 CD GLN A 81 0.552 20.027 -8.206 1.00 1.00 C ATOM 1317 OE1 GLN A 81 -0.228 19.073 -8.222 1.00 1.00 O ATOM 1318 NE2 GLN A 81 0.484 20.913 -7.250 1.00 1.00 N ATOM 0 H GLN A 81 2.531 16.981 -11.462 1.00 1.00 H new ATOM 0 HA GLN A 81 2.747 19.797 -11.707 1.00 1.00 H new ATOM 0 HB2 GLN A 81 1.027 18.408 -10.394 1.00 1.00 H new ATOM 0 HB3 GLN A 81 2.271 18.117 -9.194 1.00 1.00 H new ATOM 0 HG2 GLN A 81 2.523 20.604 -8.863 1.00 1.00 H new ATOM 0 HG3 GLN A 81 1.266 20.886 -10.051 1.00 1.00 H new ATOM 0 HE21 GLN A 81 1.131 21.702 -7.239 1.00 1.00 H new ATOM 0 HE22 GLN A 81 -0.216 20.817 -6.514 1.00 1.00 H new ATOM 1327 N CYS A 82 5.049 18.268 -9.903 1.00 1.00 N ATOM 1328 CA CYS A 82 6.355 18.413 -9.271 1.00 1.00 C ATOM 1329 C CYS A 82 7.383 18.900 -10.285 1.00 1.00 C ATOM 1330 O CYS A 82 8.407 19.476 -9.918 1.00 1.00 O ATOM 1331 CB CYS A 82 6.787 17.060 -8.680 1.00 1.00 C ATOM 1332 SG CYS A 82 8.349 17.256 -7.790 1.00 1.00 S ATOM 0 H CYS A 82 4.705 17.308 -9.921 1.00 1.00 H new ATOM 0 HA CYS A 82 6.288 19.151 -8.471 1.00 1.00 H new ATOM 0 HB2 CYS A 82 6.018 16.684 -8.006 1.00 1.00 H new ATOM 0 HB3 CYS A 82 6.900 16.324 -9.476 1.00 1.00 H new ATOM 0 HG CYS A 82 9.008 18.261 -8.286 1.00 1.00 H new