USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 380 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 Single : A 5 THR OG1 : rot -40:sc= 0.255 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0123 USER MOD Single : A 14 SER OG : rot -68:sc= 0.546 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -2.44 USER MOD Single : A 24 SER OG : rot 92:sc= 0.609 USER MOD Single : A 26 SER OG : rot -50:sc= 0.78 USER MOD Single : A 27 GLN : amide:sc= -0.986 X(o=-0.99,f=-1.2!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= -0.198 X(o=-0.2,f=0) USER MOD Single : A 38 SER OG : rot -67:sc= 1.1 USER MOD Single : A 41 SER OG : rot 109:sc= 1.24 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 55 LYS NZ :NH3+ 132:sc= -0.0579 (180deg=-0.727) USER MOD Single : A 56 THR OG1 : rot -94:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 52 N THR A 5 -27.630 15.036 3.465 1.00 0.00 N ATOM 53 CA THR A 5 -26.270 14.616 3.919 1.00 0.00 C ATOM 54 C THR A 5 -26.088 13.108 3.732 1.00 0.00 C ATOM 55 O THR A 5 -24.999 12.631 3.478 1.00 0.00 O ATOM 56 CB THR A 5 -26.213 14.985 5.403 1.00 0.00 C ATOM 57 OG1 THR A 5 -27.277 14.343 6.089 1.00 0.00 O ATOM 58 CG2 THR A 5 -26.340 16.501 5.560 1.00 0.00 C ATOM 0 HA THR A 5 -25.479 15.102 3.348 1.00 0.00 H new ATOM 0 HB THR A 5 -25.261 14.659 5.823 1.00 0.00 H new ATOM 0 HG1 THR A 5 -28.088 14.376 5.539 1.00 0.00 H new ATOM 0 HG21 THR A 5 -26.299 16.762 6.618 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.521 16.991 5.033 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.290 16.832 5.141 1.00 0.00 H new ATOM 66 N THR A 6 -27.147 12.353 3.856 1.00 0.00 N ATOM 67 CA THR A 6 -27.040 10.873 3.683 1.00 0.00 C ATOM 68 C THR A 6 -26.365 10.539 2.349 1.00 0.00 C ATOM 69 O THR A 6 -25.759 9.497 2.193 1.00 0.00 O ATOM 70 CB THR A 6 -28.484 10.365 3.695 1.00 0.00 C ATOM 71 OG1 THR A 6 -29.299 11.240 2.928 1.00 0.00 O ATOM 72 CG2 THR A 6 -28.997 10.316 5.134 1.00 0.00 C ATOM 0 H THR A 6 -28.083 12.697 4.070 1.00 0.00 H new ATOM 0 HA THR A 6 -26.438 10.411 4.466 1.00 0.00 H new ATOM 0 HB THR A 6 -28.521 9.364 3.265 1.00 0.00 H new ATOM 0 HG1 THR A 6 -30.223 10.915 2.933 1.00 0.00 H new ATOM 0 HG21 THR A 6 -30.025 9.954 5.142 1.00 0.00 H new ATOM 0 HG22 THR A 6 -28.371 9.643 5.721 1.00 0.00 H new ATOM 0 HG23 THR A 6 -28.961 11.315 5.567 1.00 0.00 H new ATOM 80 N GLU A 7 -26.468 11.417 1.386 1.00 0.00 N ATOM 81 CA GLU A 7 -25.834 11.151 0.060 1.00 0.00 C ATOM 82 C GLU A 7 -24.317 11.334 0.149 1.00 0.00 C ATOM 83 O GLU A 7 -23.555 10.463 -0.222 1.00 0.00 O ATOM 84 CB GLU A 7 -26.444 12.185 -0.886 1.00 0.00 C ATOM 85 CG GLU A 7 -25.926 11.947 -2.306 1.00 0.00 C ATOM 86 CD GLU A 7 -26.892 11.030 -3.057 1.00 0.00 C ATOM 87 OE1 GLU A 7 -28.086 11.144 -2.828 1.00 0.00 O ATOM 88 OE2 GLU A 7 -26.424 10.228 -3.848 1.00 0.00 O ATOM 0 H GLU A 7 -26.963 12.306 1.460 1.00 0.00 H new ATOM 0 HA GLU A 7 -26.009 10.131 -0.282 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -27.531 12.113 -0.868 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -26.185 13.191 -0.557 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -25.827 12.897 -2.832 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -24.934 11.497 -2.271 1.00 0.00 H new ATOM 95 N VAL A 8 -23.873 12.462 0.640 1.00 0.00 N ATOM 96 CA VAL A 8 -22.404 12.701 0.753 1.00 0.00 C ATOM 97 C VAL A 8 -21.808 11.828 1.863 1.00 0.00 C ATOM 98 O VAL A 8 -20.639 11.495 1.842 1.00 0.00 O ATOM 99 CB VAL A 8 -22.263 14.189 1.093 1.00 0.00 C ATOM 100 CG1 VAL A 8 -22.959 14.489 2.424 1.00 0.00 C ATOM 101 CG2 VAL A 8 -20.779 14.547 1.204 1.00 0.00 C ATOM 0 H VAL A 8 -24.463 13.227 0.967 1.00 0.00 H new ATOM 0 HA VAL A 8 -21.873 12.447 -0.165 1.00 0.00 H new ATOM 0 HB VAL A 8 -22.727 14.782 0.304 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -22.854 15.548 2.659 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -24.017 14.237 2.346 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -22.502 13.895 3.216 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -20.677 15.605 1.446 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -20.318 13.949 1.990 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -20.283 14.342 0.255 1.00 0.00 H new ATOM 111 N ARG A 9 -22.604 11.455 2.830 1.00 0.00 N ATOM 112 CA ARG A 9 -22.089 10.606 3.938 1.00 0.00 C ATOM 113 C ARG A 9 -21.756 9.204 3.420 1.00 0.00 C ATOM 114 O ARG A 9 -20.677 8.690 3.642 1.00 0.00 O ATOM 115 CB ARG A 9 -23.234 10.549 4.949 1.00 0.00 C ATOM 116 CG ARG A 9 -22.778 9.777 6.184 1.00 0.00 C ATOM 117 CD ARG A 9 -23.930 9.688 7.189 1.00 0.00 C ATOM 118 NE ARG A 9 -23.966 8.260 7.610 1.00 0.00 N ATOM 119 CZ ARG A 9 -24.545 7.923 8.730 1.00 0.00 C ATOM 120 NH1 ARG A 9 -25.701 8.438 9.049 1.00 0.00 N ATOM 121 NH2 ARG A 9 -23.968 7.071 9.533 1.00 0.00 N ATOM 0 H ARG A 9 -23.591 11.704 2.898 1.00 0.00 H new ATOM 0 HA ARG A 9 -21.174 11.004 4.377 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -23.538 11.558 5.228 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -24.104 10.065 4.504 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -22.452 8.776 5.900 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -21.922 10.274 6.640 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -23.762 10.346 8.041 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -24.874 9.989 6.735 1.00 0.00 H new ATOM 0 HE ARG A 9 -23.538 7.545 7.022 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -26.153 9.104 8.423 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -26.153 8.174 9.925 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -23.064 6.668 9.285 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -24.421 6.808 10.408 1.00 0.00 H new ATOM 135 N GLU A 10 -22.674 8.584 2.728 1.00 0.00 N ATOM 136 CA GLU A 10 -22.412 7.216 2.193 1.00 0.00 C ATOM 137 C GLU A 10 -21.311 7.267 1.131 1.00 0.00 C ATOM 138 O GLU A 10 -20.416 6.445 1.110 1.00 0.00 O ATOM 139 CB GLU A 10 -23.736 6.770 1.569 1.00 0.00 C ATOM 140 CG GLU A 10 -23.839 5.245 1.626 1.00 0.00 C ATOM 141 CD GLU A 10 -24.730 4.751 0.485 1.00 0.00 C ATOM 142 OE1 GLU A 10 -25.867 5.187 0.416 1.00 0.00 O ATOM 143 OE2 GLU A 10 -24.261 3.943 -0.299 1.00 0.00 O ATOM 0 H GLU A 10 -23.594 8.966 2.510 1.00 0.00 H new ATOM 0 HA GLU A 10 -22.076 6.528 2.969 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -24.572 7.222 2.103 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -23.796 7.111 0.535 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -22.847 4.800 1.546 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -24.252 4.933 2.585 1.00 0.00 H new ATOM 150 N ARG A 11 -21.372 8.228 0.248 1.00 0.00 N ATOM 151 CA ARG A 11 -20.330 8.336 -0.815 1.00 0.00 C ATOM 152 C ARG A 11 -18.962 8.616 -0.186 1.00 0.00 C ATOM 153 O ARG A 11 -17.941 8.176 -0.678 1.00 0.00 O ATOM 154 CB ARG A 11 -20.771 9.514 -1.686 1.00 0.00 C ATOM 155 CG ARG A 11 -20.567 9.166 -3.163 1.00 0.00 C ATOM 156 CD ARG A 11 -20.086 10.407 -3.920 1.00 0.00 C ATOM 157 NE ARG A 11 -21.171 11.411 -3.744 1.00 0.00 N ATOM 158 CZ ARG A 11 -21.745 11.942 -4.789 1.00 0.00 C ATOM 159 NH1 ARG A 11 -21.221 12.994 -5.356 1.00 0.00 N ATOM 160 NH2 ARG A 11 -22.843 11.422 -5.265 1.00 0.00 N ATOM 0 H ARG A 11 -22.099 8.943 0.217 1.00 0.00 H new ATOM 0 HA ARG A 11 -20.233 7.417 -1.393 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -21.819 9.746 -1.498 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -20.197 10.404 -1.429 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -19.837 8.362 -3.260 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -21.500 8.803 -3.594 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -19.141 10.773 -3.518 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -19.920 10.186 -4.974 1.00 0.00 H new ATOM 0 HE ARG A 11 -21.466 11.684 -2.806 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -20.363 13.401 -4.983 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -21.669 13.410 -6.173 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -23.253 10.601 -4.820 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -23.292 11.837 -6.082 1.00 0.00 H new ATOM 174 N ARG A 12 -18.935 9.346 0.895 1.00 0.00 N ATOM 175 CA ARG A 12 -17.635 9.659 1.558 1.00 0.00 C ATOM 176 C ARG A 12 -17.112 8.433 2.311 1.00 0.00 C ATOM 177 O ARG A 12 -15.920 8.253 2.464 1.00 0.00 O ATOM 178 CB ARG A 12 -17.949 10.793 2.535 1.00 0.00 C ATOM 179 CG ARG A 12 -16.652 11.283 3.183 1.00 0.00 C ATOM 180 CD ARG A 12 -16.920 11.669 4.639 1.00 0.00 C ATOM 181 NE ARG A 12 -15.583 11.653 5.292 1.00 0.00 N ATOM 182 CZ ARG A 12 -15.452 11.170 6.497 1.00 0.00 C ATOM 183 NH1 ARG A 12 -15.739 9.918 6.733 1.00 0.00 N ATOM 184 NH2 ARG A 12 -15.033 11.937 7.466 1.00 0.00 N ATOM 0 H ARG A 12 -19.758 9.741 1.350 1.00 0.00 H new ATOM 0 HA ARG A 12 -16.866 9.941 0.839 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -18.439 11.614 2.011 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -18.642 10.446 3.301 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -15.893 10.502 3.137 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -16.261 12.140 2.635 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -17.382 12.654 4.708 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -17.601 10.964 5.116 1.00 0.00 H new ATOM 0 HE ARG A 12 -14.769 12.019 4.798 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -16.065 9.318 5.975 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -15.637 9.540 7.675 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -14.808 12.915 7.282 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -14.931 11.559 8.408 1.00 0.00 H new ATOM 198 N ARG A 13 -17.993 7.593 2.785 1.00 0.00 N ATOM 199 CA ARG A 13 -17.546 6.380 3.534 1.00 0.00 C ATOM 200 C ARG A 13 -17.025 5.313 2.564 1.00 0.00 C ATOM 201 O ARG A 13 -16.131 4.555 2.884 1.00 0.00 O ATOM 202 CB ARG A 13 -18.796 5.878 4.261 1.00 0.00 C ATOM 203 CG ARG A 13 -18.693 6.214 5.750 1.00 0.00 C ATOM 204 CD ARG A 13 -18.007 5.060 6.486 1.00 0.00 C ATOM 205 NE ARG A 13 -17.492 5.662 7.746 1.00 0.00 N ATOM 206 CZ ARG A 13 -17.893 5.203 8.899 1.00 0.00 C ATOM 207 NH1 ARG A 13 -17.978 3.915 9.096 1.00 0.00 N ATOM 208 NH2 ARG A 13 -18.209 6.030 9.857 1.00 0.00 N ATOM 0 H ARG A 13 -19.003 7.693 2.686 1.00 0.00 H new ATOM 0 HA ARG A 13 -16.733 6.602 4.225 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -19.687 6.339 3.835 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -18.899 4.801 4.127 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -18.127 7.135 5.888 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -19.686 6.385 6.165 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -18.708 4.251 6.692 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -17.198 4.637 5.891 1.00 0.00 H new ATOM 0 HE ARG A 13 -16.826 6.433 7.708 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -17.731 3.267 8.348 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -18.292 3.557 9.998 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -18.143 7.036 9.705 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -18.523 5.670 10.758 1.00 0.00 H new ATOM 222 N SER A 14 -17.582 5.249 1.385 1.00 0.00 N ATOM 223 CA SER A 14 -17.123 4.229 0.393 1.00 0.00 C ATOM 224 C SER A 14 -15.636 4.410 0.084 1.00 0.00 C ATOM 225 O SER A 14 -14.946 3.465 -0.242 1.00 0.00 O ATOM 226 CB SER A 14 -17.958 4.462 -0.868 1.00 0.00 C ATOM 227 OG SER A 14 -18.920 5.483 -0.630 1.00 0.00 O ATOM 0 H SER A 14 -18.335 5.858 1.064 1.00 0.00 H new ATOM 0 HA SER A 14 -17.250 3.217 0.778 1.00 0.00 H new ATOM 0 HB2 SER A 14 -17.310 4.747 -1.696 1.00 0.00 H new ATOM 0 HB3 SER A 14 -18.459 3.539 -1.159 1.00 0.00 H new ATOM 0 HG SER A 14 -19.586 5.161 0.013 1.00 0.00 H new ATOM 233 N TYR A 15 -15.142 5.622 0.168 1.00 0.00 N ATOM 234 CA TYR A 15 -13.696 5.881 -0.131 1.00 0.00 C ATOM 235 C TYR A 15 -12.804 4.788 0.479 1.00 0.00 C ATOM 236 O TYR A 15 -11.738 4.492 -0.026 1.00 0.00 O ATOM 237 CB TYR A 15 -13.401 7.258 0.487 1.00 0.00 C ATOM 238 CG TYR A 15 -12.905 7.112 1.911 1.00 0.00 C ATOM 239 CD1 TYR A 15 -13.763 6.638 2.910 1.00 0.00 C ATOM 240 CD2 TYR A 15 -11.584 7.454 2.228 1.00 0.00 C ATOM 241 CE1 TYR A 15 -13.302 6.507 4.226 1.00 0.00 C ATOM 242 CE2 TYR A 15 -11.123 7.322 3.544 1.00 0.00 C ATOM 243 CZ TYR A 15 -11.982 6.848 4.543 1.00 0.00 C ATOM 244 OH TYR A 15 -11.527 6.719 5.839 1.00 0.00 O ATOM 0 H TYR A 15 -15.680 6.447 0.432 1.00 0.00 H new ATOM 0 HA TYR A 15 -13.490 5.869 -1.201 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -12.653 7.778 -0.112 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -14.303 7.869 0.472 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -14.781 6.373 2.666 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -10.921 7.819 1.458 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -13.965 6.143 4.997 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -10.105 7.586 3.788 1.00 0.00 H new ATOM 0 HH TYR A 15 -10.589 6.997 5.885 1.00 0.00 H new ATOM 254 N LEU A 16 -13.239 4.182 1.551 1.00 0.00 N ATOM 255 CA LEU A 16 -12.426 3.107 2.182 1.00 0.00 C ATOM 256 C LEU A 16 -13.333 2.013 2.729 1.00 0.00 C ATOM 257 O LEU A 16 -13.081 1.449 3.776 1.00 0.00 O ATOM 258 CB LEU A 16 -11.667 3.789 3.317 1.00 0.00 C ATOM 259 CG LEU A 16 -10.726 2.777 3.982 1.00 0.00 C ATOM 260 CD1 LEU A 16 -9.278 3.242 3.834 1.00 0.00 C ATOM 261 CD2 LEU A 16 -11.073 2.658 5.469 1.00 0.00 C ATOM 0 H LEU A 16 -14.123 4.386 2.016 1.00 0.00 H new ATOM 0 HA LEU A 16 -11.750 2.634 1.470 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -11.096 4.634 2.931 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -12.368 4.187 4.051 1.00 0.00 H new ATOM 0 HG LEU A 16 -10.844 1.807 3.500 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.614 2.520 4.308 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -9.029 3.325 2.776 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -9.157 4.214 4.312 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -10.404 1.939 5.942 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -10.958 3.630 5.948 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -12.104 2.320 5.576 1.00 0.00 H new ATOM 273 N THR A 17 -14.387 1.703 2.027 1.00 0.00 N ATOM 274 CA THR A 17 -15.306 0.634 2.512 1.00 0.00 C ATOM 275 C THR A 17 -14.509 -0.644 2.813 1.00 0.00 C ATOM 276 O THR A 17 -14.660 -1.227 3.869 1.00 0.00 O ATOM 277 CB THR A 17 -16.313 0.394 1.378 1.00 0.00 C ATOM 278 OG1 THR A 17 -16.158 1.389 0.374 1.00 0.00 O ATOM 279 CG2 THR A 17 -17.736 0.453 1.937 1.00 0.00 C ATOM 0 H THR A 17 -14.651 2.140 1.144 1.00 0.00 H new ATOM 0 HA THR A 17 -15.814 0.922 3.432 1.00 0.00 H new ATOM 0 HB THR A 17 -16.132 -0.588 0.941 1.00 0.00 H new ATOM 0 HG1 THR A 17 -16.802 1.229 -0.347 1.00 0.00 H new ATOM 0 HG21 THR A 17 -18.451 0.283 1.132 1.00 0.00 H new ATOM 0 HG22 THR A 17 -17.859 -0.315 2.700 1.00 0.00 H new ATOM 0 HG23 THR A 17 -17.913 1.434 2.378 1.00 0.00 H new ATOM 287 N PRO A 18 -13.672 -1.036 1.881 1.00 0.00 N ATOM 288 CA PRO A 18 -12.840 -2.235 2.062 1.00 0.00 C ATOM 289 C PRO A 18 -11.500 -1.834 2.670 1.00 0.00 C ATOM 290 O PRO A 18 -10.580 -1.457 1.969 1.00 0.00 O ATOM 291 CB PRO A 18 -12.654 -2.742 0.638 1.00 0.00 C ATOM 292 CG PRO A 18 -12.821 -1.536 -0.248 1.00 0.00 C ATOM 293 CD PRO A 18 -13.414 -0.417 0.581 1.00 0.00 C ATOM 0 HA PRO A 18 -13.277 -2.983 2.724 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -11.669 -3.191 0.507 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -13.389 -3.510 0.397 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -11.860 -1.233 -0.663 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -13.472 -1.771 -1.090 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -12.725 0.423 0.669 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -14.330 -0.032 0.134 1.00 0.00 H new ATOM 301 N VAL A 19 -11.383 -1.892 3.966 1.00 0.00 N ATOM 302 CA VAL A 19 -10.099 -1.490 4.607 1.00 0.00 C ATOM 303 C VAL A 19 -9.004 -2.519 4.325 1.00 0.00 C ATOM 304 O VAL A 19 -7.844 -2.300 4.610 1.00 0.00 O ATOM 305 CB VAL A 19 -10.397 -1.414 6.105 1.00 0.00 C ATOM 306 CG1 VAL A 19 -9.141 -0.968 6.856 1.00 0.00 C ATOM 307 CG2 VAL A 19 -11.524 -0.407 6.357 1.00 0.00 C ATOM 0 H VAL A 19 -12.115 -2.198 4.607 1.00 0.00 H new ATOM 0 HA VAL A 19 -9.737 -0.538 4.218 1.00 0.00 H new ATOM 0 HB VAL A 19 -10.704 -2.398 6.460 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.355 -0.914 7.923 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.339 -1.686 6.682 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.833 0.014 6.498 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -11.734 -0.355 7.425 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -11.220 0.577 5.999 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -12.421 -0.725 5.826 1.00 0.00 H new ATOM 317 N ARG A 20 -9.370 -3.631 3.763 1.00 0.00 N ATOM 318 CA ARG A 20 -8.366 -4.692 3.442 1.00 0.00 C ATOM 319 C ARG A 20 -7.147 -4.085 2.736 1.00 0.00 C ATOM 320 O ARG A 20 -6.042 -4.574 2.859 1.00 0.00 O ATOM 321 CB ARG A 20 -9.099 -5.657 2.506 1.00 0.00 C ATOM 322 CG ARG A 20 -9.803 -4.866 1.399 1.00 0.00 C ATOM 323 CD ARG A 20 -10.072 -5.782 0.201 1.00 0.00 C ATOM 324 NE ARG A 20 -11.547 -5.989 0.194 1.00 0.00 N ATOM 325 CZ ARG A 20 -12.140 -6.432 -0.881 1.00 0.00 C ATOM 326 NH1 ARG A 20 -11.658 -7.468 -1.510 1.00 0.00 N ATOM 327 NH2 ARG A 20 -13.213 -5.839 -1.327 1.00 0.00 N ATOM 0 H ARG A 20 -10.331 -3.859 3.507 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.994 -5.189 4.338 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.392 -6.363 2.069 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.827 -6.242 3.068 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.741 -4.455 1.773 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.185 -4.022 1.092 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.734 -5.325 -0.729 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.542 -6.729 0.302 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.094 -5.784 1.030 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.819 -7.931 -1.162 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.121 -7.815 -2.350 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.589 -5.028 -0.836 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.676 -6.186 -2.167 1.00 0.00 H new ATOM 341 N ASP A 21 -7.343 -3.020 2.002 1.00 0.00 N ATOM 342 CA ASP A 21 -6.195 -2.379 1.296 1.00 0.00 C ATOM 343 C ASP A 21 -5.361 -1.579 2.285 1.00 0.00 C ATOM 344 O ASP A 21 -4.157 -1.465 2.163 1.00 0.00 O ATOM 345 CB ASP A 21 -6.827 -1.460 0.248 1.00 0.00 C ATOM 346 CG ASP A 21 -5.728 -0.820 -0.600 1.00 0.00 C ATOM 347 OD1 ASP A 21 -5.079 0.087 -0.106 1.00 0.00 O ATOM 348 OD2 ASP A 21 -5.554 -1.248 -1.729 1.00 0.00 O ATOM 0 H ASP A 21 -8.246 -2.568 1.862 1.00 0.00 H new ATOM 0 HA ASP A 21 -5.530 -3.110 0.836 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.506 -2.029 -0.387 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.420 -0.687 0.737 1.00 0.00 H new ATOM 353 N GLU A 22 -6.004 -1.033 3.266 1.00 0.00 N ATOM 354 CA GLU A 22 -5.285 -0.237 4.292 1.00 0.00 C ATOM 355 C GLU A 22 -4.398 -1.157 5.130 1.00 0.00 C ATOM 356 O GLU A 22 -3.355 -0.762 5.613 1.00 0.00 O ATOM 357 CB GLU A 22 -6.382 0.387 5.157 1.00 0.00 C ATOM 358 CG GLU A 22 -5.784 1.502 6.016 1.00 0.00 C ATOM 359 CD GLU A 22 -5.410 0.943 7.391 1.00 0.00 C ATOM 360 OE1 GLU A 22 -6.269 0.934 8.258 1.00 0.00 O ATOM 361 OE2 GLU A 22 -4.273 0.535 7.553 1.00 0.00 O ATOM 0 H GLU A 22 -7.012 -1.103 3.406 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.639 0.523 3.852 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.175 0.786 4.525 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.834 -0.374 5.793 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.902 1.918 5.529 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.501 2.316 6.125 1.00 0.00 H new ATOM 368 N GLU A 23 -4.810 -2.386 5.304 1.00 0.00 N ATOM 369 CA GLU A 23 -3.995 -3.342 6.109 1.00 0.00 C ATOM 370 C GLU A 23 -2.796 -3.829 5.293 1.00 0.00 C ATOM 371 O GLU A 23 -1.678 -3.858 5.770 1.00 0.00 O ATOM 372 CB GLU A 23 -4.939 -4.502 6.424 1.00 0.00 C ATOM 373 CG GLU A 23 -4.469 -5.213 7.695 1.00 0.00 C ATOM 374 CD GLU A 23 -5.120 -4.560 8.915 1.00 0.00 C ATOM 375 OE1 GLU A 23 -6.306 -4.281 8.851 1.00 0.00 O ATOM 376 OE2 GLU A 23 -4.421 -4.350 9.894 1.00 0.00 O ATOM 0 H GLU A 23 -5.676 -2.768 4.923 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.597 -2.885 7.015 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.956 -4.132 6.557 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.962 -5.203 5.590 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.732 -6.270 7.651 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.383 -5.157 7.775 1.00 0.00 H new ATOM 383 N SER A 24 -3.020 -4.212 4.063 1.00 0.00 N ATOM 384 CA SER A 24 -1.895 -4.698 3.213 1.00 0.00 C ATOM 385 C SER A 24 -0.952 -3.541 2.875 1.00 0.00 C ATOM 386 O SER A 24 0.253 -3.695 2.854 1.00 0.00 O ATOM 387 CB SER A 24 -2.556 -5.238 1.945 1.00 0.00 C ATOM 388 OG SER A 24 -3.610 -6.122 2.307 1.00 0.00 O ATOM 0 H SER A 24 -3.934 -4.209 3.611 1.00 0.00 H new ATOM 0 HA SER A 24 -1.299 -5.460 3.715 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.945 -4.415 1.345 1.00 0.00 H new ATOM 0 HB3 SER A 24 -1.822 -5.760 1.332 1.00 0.00 H new ATOM 0 HG SER A 24 -4.450 -5.621 2.368 1.00 0.00 H new ATOM 394 N GLU A 25 -1.493 -2.380 2.613 1.00 0.00 N ATOM 395 CA GLU A 25 -0.630 -1.210 2.278 1.00 0.00 C ATOM 396 C GLU A 25 0.248 -0.844 3.479 1.00 0.00 C ATOM 397 O GLU A 25 1.415 -0.537 3.335 1.00 0.00 O ATOM 398 CB GLU A 25 -1.604 -0.073 1.961 1.00 0.00 C ATOM 399 CG GLU A 25 -0.820 1.167 1.527 1.00 0.00 C ATOM 400 CD GLU A 25 -1.544 2.425 2.012 1.00 0.00 C ATOM 401 OE1 GLU A 25 -2.049 2.403 3.121 1.00 0.00 O ATOM 402 OE2 GLU A 25 -1.582 3.387 1.262 1.00 0.00 O ATOM 0 H GLU A 25 -2.496 -2.192 2.617 1.00 0.00 H new ATOM 0 HA GLU A 25 0.039 -1.416 1.443 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -2.290 -0.378 1.170 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.210 0.156 2.838 1.00 0.00 H new ATOM 0 HG2 GLU A 25 0.189 1.134 1.938 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.722 1.187 0.442 1.00 0.00 H new ATOM 409 N SER A 26 -0.307 -0.878 4.660 1.00 0.00 N ATOM 410 CA SER A 26 0.493 -0.534 5.873 1.00 0.00 C ATOM 411 C SER A 26 1.504 -1.644 6.170 1.00 0.00 C ATOM 412 O SER A 26 2.600 -1.392 6.631 1.00 0.00 O ATOM 413 CB SER A 26 -0.528 -0.422 7.005 1.00 0.00 C ATOM 414 OG SER A 26 -0.958 -1.724 7.378 1.00 0.00 O ATOM 0 H SER A 26 -1.279 -1.129 4.839 1.00 0.00 H new ATOM 0 HA SER A 26 1.060 0.388 5.745 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.085 0.087 7.861 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.380 0.177 6.684 1.00 0.00 H new ATOM 0 HG SER A 26 -1.216 -2.225 6.577 1.00 0.00 H new ATOM 420 N GLN A 27 1.143 -2.873 5.910 1.00 0.00 N ATOM 421 CA GLN A 27 2.082 -4.003 6.179 1.00 0.00 C ATOM 422 C GLN A 27 3.225 -3.995 5.160 1.00 0.00 C ATOM 423 O GLN A 27 4.382 -4.125 5.510 1.00 0.00 O ATOM 424 CB GLN A 27 1.237 -5.273 6.029 1.00 0.00 C ATOM 425 CG GLN A 27 1.147 -5.991 7.378 1.00 0.00 C ATOM 426 CD GLN A 27 0.180 -5.239 8.293 1.00 0.00 C ATOM 427 OE1 GLN A 27 -0.925 -4.921 7.901 1.00 0.00 O ATOM 428 NE2 GLN A 27 0.551 -4.940 9.508 1.00 0.00 N ATOM 0 H GLN A 27 0.239 -3.144 5.523 1.00 0.00 H new ATOM 0 HA GLN A 27 2.536 -3.933 7.167 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.239 -5.018 5.674 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.682 -5.932 5.284 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.805 -7.016 7.234 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.133 -6.045 7.839 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.479 -5.207 9.838 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.087 -4.440 10.127 1.00 0.00 H new ATOM 437 N ARG A 28 2.908 -3.848 3.901 1.00 0.00 N ATOM 438 CA ARG A 28 3.975 -3.835 2.856 1.00 0.00 C ATOM 439 C ARG A 28 4.926 -2.654 3.079 1.00 0.00 C ATOM 440 O ARG A 28 6.116 -2.753 2.850 1.00 0.00 O ATOM 441 CB ARG A 28 3.231 -3.679 1.530 1.00 0.00 C ATOM 442 CG ARG A 28 2.547 -4.998 1.170 1.00 0.00 C ATOM 443 CD ARG A 28 2.531 -5.169 -0.350 1.00 0.00 C ATOM 444 NE ARG A 28 2.084 -6.572 -0.574 1.00 0.00 N ATOM 445 CZ ARG A 28 0.997 -6.809 -1.257 1.00 0.00 C ATOM 446 NH1 ARG A 28 0.807 -6.223 -2.407 1.00 0.00 N ATOM 447 NH2 ARG A 28 0.100 -7.634 -0.789 1.00 0.00 N ATOM 0 H ARG A 28 1.957 -3.736 3.550 1.00 0.00 H new ATOM 0 HA ARG A 28 4.583 -4.739 2.879 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.491 -2.883 1.608 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.927 -3.391 0.742 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.074 -5.831 1.634 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.529 -5.009 1.558 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.851 -4.458 -0.820 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.519 -4.996 -0.777 1.00 0.00 H new ATOM 0 HE ARG A 28 2.627 -7.347 -0.194 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.508 -5.579 -2.773 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.043 -6.409 -2.940 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.249 -8.093 0.110 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.750 -7.820 -1.322 1.00 0.00 H new ATOM 461 N LYS A 29 4.409 -1.541 3.524 1.00 0.00 N ATOM 462 CA LYS A 29 5.283 -0.353 3.760 1.00 0.00 C ATOM 463 C LYS A 29 6.202 -0.601 4.960 1.00 0.00 C ATOM 464 O LYS A 29 7.378 -0.294 4.925 1.00 0.00 O ATOM 465 CB LYS A 29 4.319 0.799 4.053 1.00 0.00 C ATOM 466 CG LYS A 29 4.106 1.624 2.782 1.00 0.00 C ATOM 467 CD LYS A 29 2.898 2.545 2.967 1.00 0.00 C ATOM 468 CE LYS A 29 3.365 3.905 3.496 1.00 0.00 C ATOM 469 NZ LYS A 29 3.208 4.838 2.345 1.00 0.00 N ATOM 0 H LYS A 29 3.421 -1.402 3.735 1.00 0.00 H new ATOM 0 HA LYS A 29 5.926 -0.139 2.906 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.366 0.408 4.409 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.721 1.430 4.846 1.00 0.00 H new ATOM 0 HG2 LYS A 29 4.997 2.214 2.565 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.946 0.964 1.930 1.00 0.00 H new ATOM 0 HD2 LYS A 29 2.376 2.672 2.018 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.189 2.097 3.663 1.00 0.00 H new ATOM 0 HE2 LYS A 29 2.765 4.225 4.348 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.401 3.864 3.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.508 5.793 2.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 3.795 4.512 1.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.211 4.862 2.051 1.00 0.00 H new ATOM 483 N ALA A 30 5.675 -1.152 6.020 1.00 0.00 N ATOM 484 CA ALA A 30 6.518 -1.418 7.224 1.00 0.00 C ATOM 485 C ALA A 30 7.625 -2.421 6.887 1.00 0.00 C ATOM 486 O ALA A 30 8.709 -2.368 7.436 1.00 0.00 O ATOM 487 CB ALA A 30 5.558 -2.007 8.259 1.00 0.00 C ATOM 0 H ALA A 30 4.697 -1.430 6.106 1.00 0.00 H new ATOM 0 HA ALA A 30 7.009 -0.516 7.590 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.104 -2.230 9.176 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.768 -1.288 8.473 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.118 -2.924 7.867 1.00 0.00 H new ATOM 493 N ARG A 31 7.361 -3.334 5.992 1.00 0.00 N ATOM 494 CA ARG A 31 8.399 -4.342 5.621 1.00 0.00 C ATOM 495 C ARG A 31 9.484 -3.692 4.757 1.00 0.00 C ATOM 496 O ARG A 31 10.658 -3.967 4.910 1.00 0.00 O ATOM 497 CB ARG A 31 7.649 -5.411 4.825 1.00 0.00 C ATOM 498 CG ARG A 31 8.468 -6.703 4.803 1.00 0.00 C ATOM 499 CD ARG A 31 8.301 -7.392 3.445 1.00 0.00 C ATOM 500 NE ARG A 31 8.293 -8.850 3.751 1.00 0.00 N ATOM 501 CZ ARG A 31 9.413 -9.518 3.781 1.00 0.00 C ATOM 502 NH1 ARG A 31 10.127 -9.548 4.874 1.00 0.00 N ATOM 503 NH2 ARG A 31 9.821 -10.156 2.719 1.00 0.00 N ATOM 0 H ARG A 31 6.472 -3.427 5.501 1.00 0.00 H new ATOM 0 HA ARG A 31 8.898 -4.760 6.495 1.00 0.00 H new ATOM 0 HB2 ARG A 31 6.673 -5.595 5.274 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.472 -5.063 3.807 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.520 -6.482 4.984 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.140 -7.367 5.602 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.375 -7.086 2.958 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.117 -7.135 2.769 1.00 0.00 H new ATOM 0 HE ARG A 31 7.411 -9.327 3.937 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.809 -9.049 5.705 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.003 -10.071 4.897 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.264 -10.133 1.865 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.697 -10.678 2.743 1.00 0.00 H new ATOM 517 N SER A 32 9.099 -2.835 3.850 1.00 0.00 N ATOM 518 CA SER A 32 10.107 -2.168 2.973 1.00 0.00 C ATOM 519 C SER A 32 10.857 -1.084 3.754 1.00 0.00 C ATOM 520 O SER A 32 12.039 -0.877 3.565 1.00 0.00 O ATOM 521 CB SER A 32 9.296 -1.546 1.839 1.00 0.00 C ATOM 522 OG SER A 32 10.183 -0.988 0.878 1.00 0.00 O ATOM 0 H SER A 32 8.130 -2.567 3.678 1.00 0.00 H new ATOM 0 HA SER A 32 10.857 -2.867 2.602 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.664 -2.301 1.372 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.634 -0.774 2.231 1.00 0.00 H new ATOM 0 HG SER A 32 9.665 -0.589 0.148 1.00 0.00 H new ATOM 528 N ARG A 33 10.176 -0.389 4.626 1.00 0.00 N ATOM 529 CA ARG A 33 10.848 0.686 5.416 1.00 0.00 C ATOM 530 C ARG A 33 11.906 0.081 6.344 1.00 0.00 C ATOM 531 O ARG A 33 13.027 0.546 6.406 1.00 0.00 O ATOM 532 CB ARG A 33 9.730 1.338 6.232 1.00 0.00 C ATOM 533 CG ARG A 33 10.069 2.812 6.483 1.00 0.00 C ATOM 534 CD ARG A 33 8.916 3.695 5.997 1.00 0.00 C ATOM 535 NE ARG A 33 8.865 3.484 4.524 1.00 0.00 N ATOM 536 CZ ARG A 33 8.339 4.394 3.751 1.00 0.00 C ATOM 537 NH1 ARG A 33 7.048 4.421 3.559 1.00 0.00 N ATOM 538 NH2 ARG A 33 9.104 5.278 3.170 1.00 0.00 N ATOM 0 H ARG A 33 9.184 -0.518 4.826 1.00 0.00 H new ATOM 0 HA ARG A 33 11.360 1.406 4.778 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.783 1.258 5.699 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.607 0.816 7.181 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.245 2.979 7.546 1.00 0.00 H new ATOM 0 HG3 ARG A 33 10.989 3.078 5.962 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.975 3.412 6.469 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.092 4.743 6.240 1.00 0.00 H new ATOM 0 HE ARG A 33 9.242 2.627 4.119 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.450 3.731 4.013 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.637 5.133 2.955 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.113 5.257 3.320 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.693 5.990 2.566 1.00 0.00 H new ATOM 552 N GLN A 34 11.556 -0.951 7.064 1.00 0.00 N ATOM 553 CA GLN A 34 12.542 -1.585 7.990 1.00 0.00 C ATOM 554 C GLN A 34 13.574 -2.391 7.195 1.00 0.00 C ATOM 555 O GLN A 34 14.725 -2.486 7.573 1.00 0.00 O ATOM 556 CB GLN A 34 11.711 -2.509 8.882 1.00 0.00 C ATOM 557 CG GLN A 34 11.154 -1.714 10.067 1.00 0.00 C ATOM 558 CD GLN A 34 11.447 -2.460 11.370 1.00 0.00 C ATOM 559 OE1 GLN A 34 10.811 -3.450 11.673 1.00 0.00 O ATOM 560 NE2 GLN A 34 12.390 -2.024 12.160 1.00 0.00 N ATOM 0 H GLN A 34 10.632 -1.383 7.052 1.00 0.00 H new ATOM 0 HA GLN A 34 13.096 -0.847 8.571 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.894 -2.947 8.308 1.00 0.00 H new ATOM 0 HB3 GLN A 34 12.326 -3.334 9.241 1.00 0.00 H new ATOM 0 HG2 GLN A 34 11.604 -0.722 10.096 1.00 0.00 H new ATOM 0 HG3 GLN A 34 10.079 -1.574 9.951 1.00 0.00 H new ATOM 0 HE21 GLN A 34 12.924 -1.193 11.906 1.00 0.00 H new ATOM 0 HE22 GLN A 34 12.593 -2.514 13.031 1.00 0.00 H new ATOM 569 N ALA A 35 13.169 -2.972 6.097 1.00 0.00 N ATOM 570 CA ALA A 35 14.126 -3.772 5.277 1.00 0.00 C ATOM 571 C ALA A 35 15.180 -2.856 4.649 1.00 0.00 C ATOM 572 O ALA A 35 16.367 -3.086 4.773 1.00 0.00 O ATOM 573 CB ALA A 35 13.269 -4.426 4.190 1.00 0.00 C ATOM 0 H ALA A 35 12.217 -2.927 5.732 1.00 0.00 H new ATOM 0 HA ALA A 35 14.661 -4.511 5.873 1.00 0.00 H new ATOM 0 HB1 ALA A 35 13.902 -5.033 3.544 1.00 0.00 H new ATOM 0 HB2 ALA A 35 12.512 -5.058 4.655 1.00 0.00 H new ATOM 0 HB3 ALA A 35 12.781 -3.653 3.597 1.00 0.00 H new ATOM 579 N ARG A 36 14.754 -1.820 3.976 1.00 0.00 N ATOM 580 CA ARG A 36 15.730 -0.888 3.339 1.00 0.00 C ATOM 581 C ARG A 36 16.569 -0.184 4.410 1.00 0.00 C ATOM 582 O ARG A 36 17.737 0.092 4.213 1.00 0.00 O ATOM 583 CB ARG A 36 14.875 0.125 2.576 1.00 0.00 C ATOM 584 CG ARG A 36 15.759 0.919 1.612 1.00 0.00 C ATOM 585 CD ARG A 36 14.914 1.430 0.443 1.00 0.00 C ATOM 586 NE ARG A 36 14.661 2.866 0.750 1.00 0.00 N ATOM 587 CZ ARG A 36 14.365 3.696 -0.213 1.00 0.00 C ATOM 588 NH1 ARG A 36 15.067 3.698 -1.313 1.00 0.00 N ATOM 589 NH2 ARG A 36 13.367 4.527 -0.074 1.00 0.00 N ATOM 0 H ARG A 36 13.772 -1.579 3.840 1.00 0.00 H new ATOM 0 HA ARG A 36 16.427 -1.409 2.682 1.00 0.00 H new ATOM 0 HB2 ARG A 36 14.089 -0.390 2.024 1.00 0.00 H new ATOM 0 HB3 ARG A 36 14.383 0.801 3.275 1.00 0.00 H new ATOM 0 HG2 ARG A 36 16.221 1.757 2.133 1.00 0.00 H new ATOM 0 HG3 ARG A 36 16.568 0.289 1.241 1.00 0.00 H new ATOM 0 HD2 ARG A 36 15.441 1.316 -0.504 1.00 0.00 H new ATOM 0 HD3 ARG A 36 13.980 0.874 0.358 1.00 0.00 H new ATOM 0 HE ARG A 36 14.719 3.200 1.712 1.00 0.00 H new ATOM 0 HH11 ARG A 36 15.848 3.051 -1.421 1.00 0.00 H new ATOM 0 HH12 ARG A 36 14.835 4.347 -2.065 1.00 0.00 H new ATOM 0 HH21 ARG A 36 12.820 4.527 0.787 1.00 0.00 H new ATOM 0 HH22 ARG A 36 13.135 5.176 -0.826 1.00 0.00 H new ATOM 603 N GLN A 37 15.982 0.110 5.539 1.00 0.00 N ATOM 604 CA GLN A 37 16.745 0.799 6.622 1.00 0.00 C ATOM 605 C GLN A 37 17.814 -0.138 7.195 1.00 0.00 C ATOM 606 O GLN A 37 18.891 0.288 7.563 1.00 0.00 O ATOM 607 CB GLN A 37 15.704 1.140 7.689 1.00 0.00 C ATOM 608 CG GLN A 37 16.352 1.995 8.780 1.00 0.00 C ATOM 609 CD GLN A 37 15.389 2.132 9.960 1.00 0.00 C ATOM 610 OE1 GLN A 37 15.788 2.020 11.102 1.00 0.00 O ATOM 611 NE2 GLN A 37 14.126 2.372 9.733 1.00 0.00 N ATOM 0 H GLN A 37 15.008 -0.097 5.759 1.00 0.00 H new ATOM 0 HA GLN A 37 17.262 1.688 6.260 1.00 0.00 H new ATOM 0 HB2 GLN A 37 14.869 1.677 7.239 1.00 0.00 H new ATOM 0 HB3 GLN A 37 15.298 0.226 8.122 1.00 0.00 H new ATOM 0 HG2 GLN A 37 17.285 1.537 9.109 1.00 0.00 H new ATOM 0 HG3 GLN A 37 16.602 2.980 8.385 1.00 0.00 H new ATOM 0 HE21 GLN A 37 13.789 2.466 8.775 1.00 0.00 H new ATOM 0 HE22 GLN A 37 13.476 2.465 10.514 1.00 0.00 H new ATOM 620 N SER A 38 17.523 -1.408 7.273 1.00 0.00 N ATOM 621 CA SER A 38 18.523 -2.372 7.821 1.00 0.00 C ATOM 622 C SER A 38 19.653 -2.596 6.813 1.00 0.00 C ATOM 623 O SER A 38 20.804 -2.730 7.178 1.00 0.00 O ATOM 624 CB SER A 38 17.744 -3.668 8.048 1.00 0.00 C ATOM 625 OG SER A 38 17.404 -4.238 6.791 1.00 0.00 O ATOM 0 H SER A 38 16.637 -1.821 6.981 1.00 0.00 H new ATOM 0 HA SER A 38 18.984 -2.008 8.739 1.00 0.00 H new ATOM 0 HB2 SER A 38 18.344 -4.369 8.628 1.00 0.00 H new ATOM 0 HB3 SER A 38 16.841 -3.467 8.625 1.00 0.00 H new ATOM 0 HG SER A 38 16.762 -3.658 6.332 1.00 0.00 H new ATOM 631 N ARG A 39 19.331 -2.637 5.547 1.00 0.00 N ATOM 632 CA ARG A 39 20.386 -2.852 4.514 1.00 0.00 C ATOM 633 C ARG A 39 21.339 -1.654 4.473 1.00 0.00 C ATOM 634 O ARG A 39 22.538 -1.797 4.611 1.00 0.00 O ATOM 635 CB ARG A 39 19.628 -2.976 3.191 1.00 0.00 C ATOM 636 CG ARG A 39 19.390 -4.454 2.875 1.00 0.00 C ATOM 637 CD ARG A 39 18.480 -4.573 1.651 1.00 0.00 C ATOM 638 NE ARG A 39 17.818 -5.899 1.791 1.00 0.00 N ATOM 639 CZ ARG A 39 17.479 -6.575 0.726 1.00 0.00 C ATOM 640 NH1 ARG A 39 18.360 -7.321 0.120 1.00 0.00 N ATOM 641 NH2 ARG A 39 16.259 -6.503 0.269 1.00 0.00 N ATOM 0 H ARG A 39 18.384 -2.531 5.184 1.00 0.00 H new ATOM 0 HA ARG A 39 20.992 -3.734 4.722 1.00 0.00 H new ATOM 0 HB2 ARG A 39 18.676 -2.449 3.254 1.00 0.00 H new ATOM 0 HB3 ARG A 39 20.198 -2.509 2.388 1.00 0.00 H new ATOM 0 HG2 ARG A 39 20.340 -4.954 2.685 1.00 0.00 H new ATOM 0 HG3 ARG A 39 18.933 -4.951 3.731 1.00 0.00 H new ATOM 0 HD2 ARG A 39 17.747 -3.767 1.624 1.00 0.00 H new ATOM 0 HD3 ARG A 39 19.053 -4.514 0.726 1.00 0.00 H new ATOM 0 HE ARG A 39 17.629 -6.280 2.718 1.00 0.00 H new ATOM 0 HH11 ARG A 39 19.314 -7.377 0.478 1.00 0.00 H new ATOM 0 HH12 ARG A 39 18.096 -7.849 -0.712 1.00 0.00 H new ATOM 0 HH21 ARG A 39 15.570 -5.919 0.743 1.00 0.00 H new ATOM 0 HH22 ARG A 39 15.994 -7.031 -0.563 1.00 0.00 H new ATOM 655 N ARG A 40 20.813 -0.473 4.283 1.00 0.00 N ATOM 656 CA ARG A 40 21.687 0.737 4.232 1.00 0.00 C ATOM 657 C ARG A 40 22.394 0.937 5.575 1.00 0.00 C ATOM 658 O ARG A 40 23.489 1.461 5.638 1.00 0.00 O ATOM 659 CB ARG A 40 20.739 1.904 3.941 1.00 0.00 C ATOM 660 CG ARG A 40 19.694 2.017 5.055 1.00 0.00 C ATOM 661 CD ARG A 40 20.202 2.973 6.137 1.00 0.00 C ATOM 662 NE ARG A 40 19.467 4.246 5.900 1.00 0.00 N ATOM 663 CZ ARG A 40 19.301 5.095 6.878 1.00 0.00 C ATOM 664 NH1 ARG A 40 20.328 5.492 7.578 1.00 0.00 N ATOM 665 NH2 ARG A 40 18.109 5.549 7.153 1.00 0.00 N ATOM 0 H ARG A 40 19.816 -0.293 4.161 1.00 0.00 H new ATOM 0 HA ARG A 40 22.466 0.650 3.475 1.00 0.00 H new ATOM 0 HB2 ARG A 40 21.304 2.833 3.865 1.00 0.00 H new ATOM 0 HB3 ARG A 40 20.245 1.752 2.981 1.00 0.00 H new ATOM 0 HG2 ARG A 40 18.751 2.380 4.648 1.00 0.00 H new ATOM 0 HG3 ARG A 40 19.498 1.035 5.485 1.00 0.00 H new ATOM 0 HD2 ARG A 40 20.003 2.582 7.135 1.00 0.00 H new ATOM 0 HD3 ARG A 40 21.280 3.119 6.061 1.00 0.00 H new ATOM 0 HE ARG A 40 19.093 4.455 4.974 1.00 0.00 H new ATOM 0 HH11 ARG A 40 21.260 5.139 7.361 1.00 0.00 H new ATOM 0 HH12 ARG A 40 20.199 6.155 8.342 1.00 0.00 H new ATOM 0 HH21 ARG A 40 17.307 5.241 6.604 1.00 0.00 H new ATOM 0 HH22 ARG A 40 17.980 6.212 7.917 1.00 0.00 H new ATOM 679 N SER A 41 21.776 0.524 6.650 1.00 0.00 N ATOM 680 CA SER A 41 22.411 0.691 7.990 1.00 0.00 C ATOM 681 C SER A 41 23.728 -0.082 8.053 1.00 0.00 C ATOM 682 O SER A 41 24.775 0.480 8.304 1.00 0.00 O ATOM 683 CB SER A 41 21.414 0.100 8.978 1.00 0.00 C ATOM 684 OG SER A 41 20.453 1.087 9.327 1.00 0.00 O ATOM 0 H SER A 41 20.859 0.078 6.658 1.00 0.00 H new ATOM 0 HA SER A 41 22.638 1.735 8.206 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.919 -0.766 8.538 1.00 0.00 H new ATOM 0 HB3 SER A 41 21.933 -0.249 9.870 1.00 0.00 H new ATOM 0 HG SER A 41 19.589 0.860 8.923 1.00 0.00 H new ATOM 791 N ASP A 49 21.949 1.162 -3.455 1.00 0.00 N ATOM 792 CA ASP A 49 22.290 2.536 -3.931 1.00 0.00 C ATOM 793 C ASP A 49 22.033 2.652 -5.436 1.00 0.00 C ATOM 794 O ASP A 49 21.640 3.691 -5.930 1.00 0.00 O ATOM 795 CB ASP A 49 23.779 2.711 -3.623 1.00 0.00 C ATOM 796 CG ASP A 49 24.585 1.615 -4.327 1.00 0.00 C ATOM 797 OD1 ASP A 49 24.401 0.460 -3.985 1.00 0.00 O ATOM 798 OD2 ASP A 49 25.372 1.953 -5.196 1.00 0.00 O ATOM 0 HA ASP A 49 21.685 3.302 -3.445 1.00 0.00 H new ATOM 0 HB2 ASP A 49 24.116 3.693 -3.955 1.00 0.00 H new ATOM 0 HB3 ASP A 49 23.945 2.664 -2.547 1.00 0.00 H new ATOM 803 N LEU A 50 22.254 1.593 -6.168 1.00 0.00 N ATOM 804 CA LEU A 50 22.022 1.641 -7.643 1.00 0.00 C ATOM 805 C LEU A 50 20.547 1.922 -7.936 1.00 0.00 C ATOM 806 O LEU A 50 20.216 2.705 -8.805 1.00 0.00 O ATOM 807 CB LEU A 50 22.417 0.254 -8.154 1.00 0.00 C ATOM 808 CG LEU A 50 23.156 0.390 -9.487 1.00 0.00 C ATOM 809 CD1 LEU A 50 24.210 -0.711 -9.602 1.00 0.00 C ATOM 810 CD2 LEU A 50 22.155 0.260 -10.638 1.00 0.00 C ATOM 0 H LEU A 50 22.585 0.697 -5.810 1.00 0.00 H new ATOM 0 HA LEU A 50 22.598 2.430 -8.126 1.00 0.00 H new ATOM 0 HB2 LEU A 50 23.053 -0.246 -7.424 1.00 0.00 H new ATOM 0 HB3 LEU A 50 21.529 -0.365 -8.280 1.00 0.00 H new ATOM 0 HG LEU A 50 23.643 1.364 -9.535 1.00 0.00 H new ATOM 0 HD11 LEU A 50 24.736 -0.613 -10.552 1.00 0.00 H new ATOM 0 HD12 LEU A 50 24.922 -0.620 -8.782 1.00 0.00 H new ATOM 0 HD13 LEU A 50 23.725 -1.686 -9.555 1.00 0.00 H new ATOM 0 HD21 LEU A 50 22.679 0.357 -11.589 1.00 0.00 H new ATOM 0 HD22 LEU A 50 21.669 -0.714 -10.589 1.00 0.00 H new ATOM 0 HD23 LEU A 50 21.403 1.045 -10.557 1.00 0.00 H new ATOM 822 N GLN A 51 19.660 1.289 -7.215 1.00 0.00 N ATOM 823 CA GLN A 51 18.204 1.520 -7.449 1.00 0.00 C ATOM 824 C GLN A 51 17.817 2.934 -7.010 1.00 0.00 C ATOM 825 O GLN A 51 17.111 3.639 -7.705 1.00 0.00 O ATOM 826 CB GLN A 51 17.492 0.477 -6.588 1.00 0.00 C ATOM 827 CG GLN A 51 16.129 0.151 -7.202 1.00 0.00 C ATOM 828 CD GLN A 51 15.127 -0.159 -6.089 1.00 0.00 C ATOM 829 OE1 GLN A 51 15.451 -0.844 -5.138 1.00 0.00 O ATOM 830 NE2 GLN A 51 13.915 0.318 -6.166 1.00 0.00 N ATOM 0 H GLN A 51 19.880 0.623 -6.475 1.00 0.00 H new ATOM 0 HA GLN A 51 17.936 1.429 -8.502 1.00 0.00 H new ATOM 0 HB2 GLN A 51 18.097 -0.427 -6.519 1.00 0.00 H new ATOM 0 HB3 GLN A 51 17.365 0.854 -5.573 1.00 0.00 H new ATOM 0 HG2 GLN A 51 15.777 0.993 -7.798 1.00 0.00 H new ATOM 0 HG3 GLN A 51 16.216 -0.702 -7.875 1.00 0.00 H new ATOM 0 HE21 GLN A 51 13.643 0.893 -6.964 1.00 0.00 H new ATOM 0 HE22 GLN A 51 13.240 0.116 -5.429 1.00 0.00 H new ATOM 839 N GLU A 52 18.277 3.355 -5.862 1.00 0.00 N ATOM 840 CA GLU A 52 17.939 4.726 -5.377 1.00 0.00 C ATOM 841 C GLU A 52 18.548 5.778 -6.309 1.00 0.00 C ATOM 842 O GLU A 52 17.932 6.779 -6.616 1.00 0.00 O ATOM 843 CB GLU A 52 18.557 4.823 -3.979 1.00 0.00 C ATOM 844 CG GLU A 52 17.445 4.899 -2.930 1.00 0.00 C ATOM 845 CD GLU A 52 16.704 6.231 -3.067 1.00 0.00 C ATOM 846 OE1 GLU A 52 17.368 7.244 -3.201 1.00 0.00 O ATOM 847 OE2 GLU A 52 15.485 6.212 -3.035 1.00 0.00 O ATOM 0 H GLU A 52 18.872 2.809 -5.239 1.00 0.00 H new ATOM 0 HA GLU A 52 16.864 4.902 -5.356 1.00 0.00 H new ATOM 0 HB2 GLU A 52 19.191 3.957 -3.790 1.00 0.00 H new ATOM 0 HB3 GLU A 52 19.194 5.705 -3.913 1.00 0.00 H new ATOM 0 HG2 GLU A 52 16.750 4.069 -3.060 1.00 0.00 H new ATOM 0 HG3 GLU A 52 17.867 4.807 -1.929 1.00 0.00 H new ATOM 854 N ALA A 53 19.754 5.555 -6.761 1.00 0.00 N ATOM 855 CA ALA A 53 20.404 6.540 -7.674 1.00 0.00 C ATOM 856 C ALA A 53 19.609 6.654 -8.978 1.00 0.00 C ATOM 857 O ALA A 53 19.513 7.714 -9.566 1.00 0.00 O ATOM 858 CB ALA A 53 21.799 5.974 -7.944 1.00 0.00 C ATOM 0 H ALA A 53 20.316 4.734 -6.537 1.00 0.00 H new ATOM 0 HA ALA A 53 20.449 7.539 -7.239 1.00 0.00 H new ATOM 0 HB1 ALA A 53 22.341 6.645 -8.610 1.00 0.00 H new ATOM 0 HB2 ALA A 53 22.342 5.880 -7.003 1.00 0.00 H new ATOM 0 HB3 ALA A 53 21.710 4.993 -8.411 1.00 0.00 H new ATOM 864 N GLU A 54 19.040 5.570 -9.432 1.00 0.00 N ATOM 865 CA GLU A 54 18.249 5.612 -10.696 1.00 0.00 C ATOM 866 C GLU A 54 16.903 6.299 -10.454 1.00 0.00 C ATOM 867 O GLU A 54 16.410 7.032 -11.289 1.00 0.00 O ATOM 868 CB GLU A 54 18.042 4.148 -11.086 1.00 0.00 C ATOM 869 CG GLU A 54 17.815 4.048 -12.595 1.00 0.00 C ATOM 870 CD GLU A 54 17.940 2.589 -13.035 1.00 0.00 C ATOM 871 OE1 GLU A 54 17.535 1.724 -12.275 1.00 0.00 O ATOM 872 OE2 GLU A 54 18.438 2.360 -14.126 1.00 0.00 O ATOM 0 H GLU A 54 19.089 4.656 -8.982 1.00 0.00 H new ATOM 0 HA GLU A 54 18.756 6.173 -11.481 1.00 0.00 H new ATOM 0 HB2 GLU A 54 18.912 3.558 -10.799 1.00 0.00 H new ATOM 0 HB3 GLU A 54 17.187 3.736 -10.551 1.00 0.00 H new ATOM 0 HG2 GLU A 54 16.828 4.433 -12.851 1.00 0.00 H new ATOM 0 HG3 GLU A 54 18.544 4.662 -13.124 1.00 0.00 H new ATOM 879 N LYS A 55 16.305 6.067 -9.316 1.00 0.00 N ATOM 880 CA LYS A 55 14.990 6.707 -9.018 1.00 0.00 C ATOM 881 C LYS A 55 15.174 8.210 -8.792 1.00 0.00 C ATOM 882 O LYS A 55 14.398 9.017 -9.266 1.00 0.00 O ATOM 883 CB LYS A 55 14.496 6.029 -7.739 1.00 0.00 C ATOM 884 CG LYS A 55 13.108 6.563 -7.381 1.00 0.00 C ATOM 885 CD LYS A 55 12.098 6.106 -8.437 1.00 0.00 C ATOM 886 CE LYS A 55 10.689 6.524 -8.011 1.00 0.00 C ATOM 887 NZ LYS A 55 10.686 8.010 -8.098 1.00 0.00 N ATOM 0 H LYS A 55 16.670 5.462 -8.580 1.00 0.00 H new ATOM 0 HA LYS A 55 14.281 6.592 -9.838 1.00 0.00 H new ATOM 0 HB2 LYS A 55 14.456 4.949 -7.879 1.00 0.00 H new ATOM 0 HB3 LYS A 55 15.192 6.219 -6.922 1.00 0.00 H new ATOM 0 HG2 LYS A 55 12.810 6.201 -6.397 1.00 0.00 H new ATOM 0 HG3 LYS A 55 13.128 7.652 -7.328 1.00 0.00 H new ATOM 0 HD2 LYS A 55 12.343 6.546 -9.404 1.00 0.00 H new ATOM 0 HD3 LYS A 55 12.147 5.024 -8.558 1.00 0.00 H new ATOM 0 HE2 LYS A 55 9.933 6.089 -8.665 1.00 0.00 H new ATOM 0 HE3 LYS A 55 10.466 6.187 -6.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 9.839 8.326 -8.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 10.680 8.414 -7.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 11.537 8.330 -8.603 1.00 0.00 H new ATOM 901 N THR A 56 16.195 8.590 -8.073 1.00 0.00 N ATOM 902 CA THR A 56 16.432 10.041 -7.816 1.00 0.00 C ATOM 903 C THR A 56 16.717 10.768 -9.133 1.00 0.00 C ATOM 904 O THR A 56 16.297 11.891 -9.334 1.00 0.00 O ATOM 905 CB THR A 56 17.657 10.090 -6.902 1.00 0.00 C ATOM 906 OG1 THR A 56 18.643 9.189 -7.387 1.00 0.00 O ATOM 907 CG2 THR A 56 17.254 9.692 -5.481 1.00 0.00 C ATOM 0 H THR A 56 16.876 7.959 -7.652 1.00 0.00 H new ATOM 0 HA THR A 56 15.568 10.526 -7.363 1.00 0.00 H new ATOM 0 HB THR A 56 18.062 11.102 -6.891 1.00 0.00 H new ATOM 0 HG1 THR A 56 18.553 8.328 -6.928 1.00 0.00 H new ATOM 0 HG21 THR A 56 18.129 9.728 -4.831 1.00 0.00 H new ATOM 0 HG22 THR A 56 16.498 10.384 -5.110 1.00 0.00 H new ATOM 0 HG23 THR A 56 16.848 8.680 -5.488 1.00 0.00 H new