USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 227 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 1 ALA N :NH3+ -104:sc= 0.0539 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0772 X(o=-0.077,f=-0.05) USER MOD Single : A 18 LYS NZ :NH3+ -116:sc= 0.582 (180deg=-0.0871) USER MOD Single : A 19 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0197) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 6.403 1.233 -3.348 1.00 0.00 N ATOM 2 CA ALA A 1 5.170 0.456 -3.325 1.00 0.00 C ATOM 3 C ALA A 1 4.085 1.122 -4.163 1.00 0.00 C ATOM 4 O ALA A 1 4.077 2.342 -4.329 1.00 0.00 O ATOM 5 CB ALA A 1 4.692 0.267 -1.893 1.00 0.00 C ATOM 0 H1 ALA A 1 7.092 0.772 -3.976 1.00 0.00 H new ATOM 0 H2 ALA A 1 6.203 2.192 -3.698 1.00 0.00 H new ATOM 0 H3 ALA A 1 6.795 1.290 -2.387 1.00 0.00 H new ATOM 0 HA ALA A 1 5.378 -0.522 -3.759 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.770 -0.315 -1.891 1.00 0.00 H new ATOM 0 HB2 ALA A 1 5.456 -0.260 -1.321 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.507 1.241 -1.440 1.00 0.00 H new ATOM 11 N ASP A 2 3.171 0.315 -4.690 1.00 0.00 N ATOM 12 CA ASP A 2 2.080 0.827 -5.512 1.00 0.00 C ATOM 13 C ASP A 2 1.097 -0.284 -5.864 1.00 0.00 C ATOM 14 O ASP A 2 1.241 -1.420 -5.413 1.00 0.00 O ATOM 15 CB ASP A 2 2.631 1.462 -6.790 1.00 0.00 C ATOM 16 CG ASP A 2 3.224 0.437 -7.736 1.00 0.00 C ATOM 17 OD1 ASP A 2 2.452 -0.189 -8.493 1.00 0.00 O ATOM 18 OD2 ASP A 2 4.461 0.259 -7.720 1.00 0.00 O ATOM 0 H ASP A 2 3.164 -0.697 -4.563 1.00 0.00 H new ATOM 0 HA ASP A 2 1.550 1.587 -4.937 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.832 2.001 -7.298 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.394 2.195 -6.528 1.00 0.00 H new ATOM 23 N ASP A 3 0.097 0.052 -6.671 1.00 0.00 N ATOM 24 CA ASP A 3 -0.911 -0.918 -7.084 1.00 0.00 C ATOM 25 C ASP A 3 -0.392 -1.791 -8.222 1.00 0.00 C ATOM 26 O ASP A 3 -0.981 -1.837 -9.302 1.00 0.00 O ATOM 27 CB ASP A 3 -2.191 -0.202 -7.518 1.00 0.00 C ATOM 28 CG ASP A 3 -1.918 0.943 -8.475 1.00 0.00 C ATOM 29 OD1 ASP A 3 -1.396 1.983 -8.022 1.00 0.00 O ATOM 30 OD2 ASP A 3 -2.226 0.798 -9.676 1.00 0.00 O ATOM 0 H ASP A 3 -0.038 0.988 -7.052 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.133 -1.559 -6.231 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.861 -0.918 -7.994 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.707 0.180 -6.637 1.00 0.00 H new ATOM 35 N ARG A 4 0.716 -2.481 -7.973 1.00 0.00 N ATOM 36 CA ARG A 4 1.317 -3.351 -8.977 1.00 0.00 C ATOM 37 C ARG A 4 0.475 -4.608 -9.181 1.00 0.00 C ATOM 38 O ARG A 4 0.117 -4.951 -10.308 1.00 0.00 O ATOM 39 CB ARG A 4 2.738 -3.739 -8.563 1.00 0.00 C ATOM 40 CG ARG A 4 3.807 -2.809 -9.113 1.00 0.00 C ATOM 41 CD ARG A 4 5.140 -3.525 -9.271 1.00 0.00 C ATOM 42 NE ARG A 4 6.272 -2.626 -9.060 1.00 0.00 N ATOM 43 CZ ARG A 4 6.694 -1.750 -9.965 1.00 0.00 C ATOM 44 NH1 ARG A 4 6.080 -1.655 -11.137 1.00 0.00 N ATOM 45 NH2 ARG A 4 7.731 -0.967 -9.699 1.00 0.00 N ATOM 0 H ARG A 4 1.216 -2.455 -7.084 1.00 0.00 H new ATOM 0 HA ARG A 4 1.357 -2.803 -9.919 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.801 -3.748 -7.475 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.942 -4.755 -8.902 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.487 -2.416 -10.078 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.928 -1.956 -8.445 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.195 -4.350 -8.561 1.00 0.00 H new ATOM 0 HD3 ARG A 4 5.203 -3.959 -10.269 1.00 0.00 H new ATOM 0 HE ARG A 4 6.766 -2.674 -8.169 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.282 -2.255 -11.345 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.406 -0.982 -11.830 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.205 -1.037 -8.799 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.054 -0.295 -10.395 1.00 0.00 H new ATOM 59 N CYS A 5 0.163 -5.289 -8.084 1.00 0.00 N ATOM 60 CA CYS A 5 -0.635 -6.508 -8.141 1.00 0.00 C ATOM 61 C CYS A 5 -2.044 -6.212 -8.648 1.00 0.00 C ATOM 62 O CYS A 5 -2.610 -6.984 -9.421 1.00 0.00 O ATOM 63 CB CYS A 5 -0.706 -7.162 -6.760 1.00 0.00 C ATOM 64 SG CYS A 5 0.627 -8.361 -6.436 1.00 0.00 S ATOM 0 H CYS A 5 0.451 -5.017 -7.144 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.153 -7.195 -8.837 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.672 -6.383 -5.999 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.667 -7.666 -6.658 1.00 0.00 H new ATOM 69 N GLU A 6 -2.602 -5.089 -8.208 1.00 0.00 N ATOM 70 CA GLU A 6 -3.944 -4.691 -8.617 1.00 0.00 C ATOM 71 C GLU A 6 -4.018 -4.505 -10.130 1.00 0.00 C ATOM 72 O GLU A 6 -4.893 -5.063 -10.792 1.00 0.00 O ATOM 73 CB GLU A 6 -4.354 -3.397 -7.912 1.00 0.00 C ATOM 74 CG GLU A 6 -5.023 -3.622 -6.566 1.00 0.00 C ATOM 75 CD GLU A 6 -6.464 -4.075 -6.700 1.00 0.00 C ATOM 76 OE1 GLU A 6 -7.118 -3.684 -7.690 1.00 0.00 O ATOM 77 OE2 GLU A 6 -6.938 -4.819 -5.816 1.00 0.00 O ATOM 0 H GLU A 6 -2.146 -4.439 -7.568 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.634 -5.485 -8.331 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.470 -2.775 -7.769 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.034 -2.841 -8.558 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.462 -4.370 -6.006 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -4.989 -2.698 -5.988 1.00 0.00 H new ATOM 84 N ARG A 7 -3.095 -3.716 -10.669 1.00 0.00 N ATOM 85 CA ARG A 7 -3.057 -3.454 -12.103 1.00 0.00 C ATOM 86 C ARG A 7 -3.000 -4.759 -12.892 1.00 0.00 C ATOM 87 O ARG A 7 -3.765 -4.958 -13.836 1.00 0.00 O ATOM 88 CB ARG A 7 -1.849 -2.582 -12.451 1.00 0.00 C ATOM 89 CG ARG A 7 -2.219 -1.272 -13.127 1.00 0.00 C ATOM 90 CD ARG A 7 -2.448 -1.459 -14.619 1.00 0.00 C ATOM 91 NE ARG A 7 -1.204 -1.739 -15.332 1.00 0.00 N ATOM 92 CZ ARG A 7 -0.260 -0.830 -15.547 1.00 0.00 C ATOM 93 NH1 ARG A 7 -0.416 0.410 -15.106 1.00 0.00 N ATOM 94 NH2 ARG A 7 0.844 -1.162 -16.204 1.00 0.00 N ATOM 0 H ARG A 7 -2.364 -3.247 -10.135 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.970 -2.924 -12.375 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.292 -2.366 -11.539 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.183 -3.144 -13.106 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.120 -0.866 -12.668 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.425 -0.543 -12.968 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.150 -2.278 -14.778 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.908 -0.561 -15.031 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.052 -2.684 -15.684 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.263 0.668 -14.600 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.311 1.106 -15.273 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.968 -2.116 -16.544 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.569 -0.464 -16.369 1.00 0.00 H new ATOM 108 N MET A 8 -2.089 -5.643 -12.500 1.00 0.00 N ATOM 109 CA MET A 8 -1.934 -6.928 -13.170 1.00 0.00 C ATOM 110 C MET A 8 -3.167 -7.802 -12.964 1.00 0.00 C ATOM 111 O MET A 8 -3.526 -8.602 -13.829 1.00 0.00 O ATOM 112 CB MET A 8 -0.689 -7.651 -12.652 1.00 0.00 C ATOM 113 CG MET A 8 0.587 -6.837 -12.788 1.00 0.00 C ATOM 114 SD MET A 8 1.560 -7.306 -14.232 1.00 0.00 S ATOM 115 CE MET A 8 3.223 -7.138 -13.589 1.00 0.00 C ATOM 0 H MET A 8 -1.447 -5.493 -11.722 1.00 0.00 H new ATOM 0 HA MET A 8 -1.818 -6.741 -14.238 1.00 0.00 H new ATOM 0 HB2 MET A 8 -0.837 -7.906 -11.603 1.00 0.00 H new ATOM 0 HB3 MET A 8 -0.571 -8.589 -13.195 1.00 0.00 H new ATOM 0 HG2 MET A 8 0.333 -5.779 -12.854 1.00 0.00 H new ATOM 0 HG3 MET A 8 1.192 -6.964 -11.890 1.00 0.00 H new ATOM 0 HE1 MET A 8 3.942 -7.395 -14.367 1.00 0.00 H new ATOM 0 HE2 MET A 8 3.387 -6.109 -13.269 1.00 0.00 H new ATOM 0 HE3 MET A 8 3.354 -7.808 -12.739 1.00 0.00 H new ATOM 125 N CYS A 9 -3.811 -7.645 -11.812 1.00 0.00 N ATOM 126 CA CYS A 9 -5.004 -8.420 -11.491 1.00 0.00 C ATOM 127 C CYS A 9 -6.267 -7.669 -11.902 1.00 0.00 C ATOM 128 O CYS A 9 -7.370 -8.013 -11.478 1.00 0.00 O ATOM 129 CB CYS A 9 -5.047 -8.732 -9.994 1.00 0.00 C ATOM 130 SG CYS A 9 -3.797 -9.940 -9.450 1.00 0.00 S ATOM 0 H CYS A 9 -3.527 -6.988 -11.085 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.961 -9.355 -12.049 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.908 -7.806 -9.437 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.037 -9.111 -9.741 1.00 0.00 H new ATOM 135 N GLN A 10 -6.097 -6.644 -12.730 1.00 0.00 N ATOM 136 CA GLN A 10 -7.223 -5.845 -13.198 1.00 0.00 C ATOM 137 C GLN A 10 -8.253 -6.719 -13.906 1.00 0.00 C ATOM 138 O GLN A 10 -9.432 -6.372 -13.976 1.00 0.00 O ATOM 139 CB GLN A 10 -6.737 -4.743 -14.141 1.00 0.00 C ATOM 140 CG GLN A 10 -7.865 -3.955 -14.788 1.00 0.00 C ATOM 141 CD GLN A 10 -7.383 -2.670 -15.432 1.00 0.00 C ATOM 142 OE1 GLN A 10 -6.678 -1.875 -14.810 1.00 0.00 O ATOM 143 NE2 GLN A 10 -7.763 -2.459 -16.687 1.00 0.00 N ATOM 0 H GLN A 10 -5.190 -6.347 -13.091 1.00 0.00 H new ATOM 0 HA GLN A 10 -7.697 -5.387 -12.330 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.098 -4.057 -13.586 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.122 -5.190 -14.922 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -8.351 -4.575 -15.542 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -8.617 -3.720 -14.035 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -8.348 -3.145 -17.165 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -7.470 -1.611 -17.173 1.00 0.00 H new ATOM 152 N ARG A 11 -7.800 -7.852 -14.431 1.00 0.00 N ATOM 153 CA ARG A 11 -8.682 -8.775 -15.135 1.00 0.00 C ATOM 154 C ARG A 11 -9.810 -9.250 -14.225 1.00 0.00 C ATOM 155 O ARG A 11 -10.960 -9.362 -14.651 1.00 0.00 O ATOM 156 CB ARG A 11 -7.890 -9.976 -15.654 1.00 0.00 C ATOM 157 CG ARG A 11 -7.142 -10.729 -14.565 1.00 0.00 C ATOM 158 CD ARG A 11 -5.955 -11.492 -15.130 1.00 0.00 C ATOM 159 NE ARG A 11 -4.970 -10.601 -15.738 1.00 0.00 N ATOM 160 CZ ARG A 11 -3.951 -11.026 -16.476 1.00 0.00 C ATOM 161 NH1 ARG A 11 -3.783 -12.323 -16.696 1.00 0.00 N ATOM 162 NH2 ARG A 11 -3.097 -10.154 -16.996 1.00 0.00 N ATOM 0 H ARG A 11 -6.827 -8.153 -14.382 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.120 -8.245 -15.981 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.573 -10.662 -16.155 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.176 -9.634 -16.403 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.797 -10.026 -13.807 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.820 -11.424 -14.070 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.481 -12.067 -14.334 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.305 -12.207 -15.874 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.070 -9.597 -15.587 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.437 -12.997 -16.298 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.000 -12.647 -17.263 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.223 -9.156 -16.829 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.315 -10.482 -17.563 1.00 0.00 H new ATOM 176 N TYR A 12 -9.473 -9.530 -12.971 1.00 0.00 N ATOM 177 CA TYR A 12 -10.457 -9.996 -12.001 1.00 0.00 C ATOM 178 C TYR A 12 -11.209 -8.823 -11.380 1.00 0.00 C ATOM 179 O TYR A 12 -10.709 -8.162 -10.469 1.00 0.00 O ATOM 180 CB TYR A 12 -9.774 -10.816 -10.905 1.00 0.00 C ATOM 181 CG TYR A 12 -8.729 -11.775 -11.428 1.00 0.00 C ATOM 182 CD1 TYR A 12 -9.086 -12.858 -12.222 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.383 -11.597 -11.130 1.00 0.00 C ATOM 184 CE1 TYR A 12 -8.134 -13.737 -12.702 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.424 -12.470 -11.607 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.805 -13.538 -12.392 1.00 0.00 C ATOM 187 OH TYR A 12 -5.853 -14.410 -12.869 1.00 0.00 O ATOM 0 H TYR A 12 -8.526 -9.442 -12.602 1.00 0.00 H new ATOM 0 HA TYR A 12 -11.175 -10.627 -12.525 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.307 -10.136 -10.192 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.531 -11.379 -10.359 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -10.126 -13.015 -12.468 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -7.082 -10.762 -10.515 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.429 -14.575 -13.316 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.382 -12.317 -11.367 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.967 -14.128 -12.561 1.00 0.00 H new ATOM 197 N HIS A 13 -12.414 -8.570 -11.879 1.00 0.00 N ATOM 198 CA HIS A 13 -13.238 -7.478 -11.374 1.00 0.00 C ATOM 199 C HIS A 13 -14.226 -7.982 -10.326 1.00 0.00 C ATOM 200 O HIS A 13 -15.314 -7.428 -10.168 1.00 0.00 O ATOM 201 CB HIS A 13 -13.992 -6.805 -12.522 1.00 0.00 C ATOM 202 CG HIS A 13 -14.421 -5.403 -12.216 1.00 0.00 C ATOM 203 ND1 HIS A 13 -13.562 -4.326 -12.265 1.00 0.00 N ATOM 204 CD2 HIS A 13 -15.627 -4.905 -11.859 1.00 0.00 C ATOM 205 CE1 HIS A 13 -14.221 -3.225 -11.949 1.00 0.00 C ATOM 206 NE2 HIS A 13 -15.477 -3.549 -11.698 1.00 0.00 N ATOM 0 H HIS A 13 -12.842 -9.107 -12.633 1.00 0.00 H new ATOM 0 HA HIS A 13 -12.580 -6.747 -10.905 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.357 -6.797 -13.408 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -14.872 -7.400 -12.766 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -16.538 -5.469 -11.725 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -13.804 -2.230 -11.904 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -16.215 -2.898 -11.429 1.00 0.00 H new ATOM 214 N ASP A 14 -13.840 -9.035 -9.615 1.00 0.00 N ATOM 215 CA ASP A 14 -14.692 -9.614 -8.583 1.00 0.00 C ATOM 216 C ASP A 14 -13.870 -10.020 -7.364 1.00 0.00 C ATOM 217 O ASP A 14 -12.793 -10.602 -7.496 1.00 0.00 O ATOM 218 CB ASP A 14 -15.445 -10.826 -9.133 1.00 0.00 C ATOM 219 CG ASP A 14 -15.939 -10.607 -10.549 1.00 0.00 C ATOM 220 OD1 ASP A 14 -16.743 -9.675 -10.760 1.00 0.00 O ATOM 221 OD2 ASP A 14 -15.521 -11.368 -11.447 1.00 0.00 O ATOM 0 H ASP A 14 -12.943 -9.505 -9.734 1.00 0.00 H new ATOM 0 HA ASP A 14 -15.414 -8.857 -8.276 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -14.791 -11.697 -9.110 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -16.293 -11.047 -8.486 1.00 0.00 H new ATOM 226 N ARG A 15 -14.384 -9.710 -6.179 1.00 0.00 N ATOM 227 CA ARG A 15 -13.696 -10.040 -4.937 1.00 0.00 C ATOM 228 C ARG A 15 -13.374 -11.531 -4.874 1.00 0.00 C ATOM 229 O ARG A 15 -12.424 -11.943 -4.208 1.00 0.00 O ATOM 230 CB ARG A 15 -14.551 -9.641 -3.733 1.00 0.00 C ATOM 231 CG ARG A 15 -15.694 -10.603 -3.452 1.00 0.00 C ATOM 232 CD ARG A 15 -16.504 -10.168 -2.241 1.00 0.00 C ATOM 233 NE ARG A 15 -17.284 -8.962 -2.508 1.00 0.00 N ATOM 234 CZ ARG A 15 -18.123 -8.421 -1.632 1.00 0.00 C ATOM 235 NH1 ARG A 15 -18.290 -8.975 -0.439 1.00 0.00 N ATOM 236 NH2 ARG A 15 -18.797 -7.323 -1.949 1.00 0.00 N ATOM 0 H ARG A 15 -15.275 -9.230 -6.053 1.00 0.00 H new ATOM 0 HA ARG A 15 -12.760 -9.482 -4.910 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -13.914 -9.579 -2.851 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -14.959 -8.645 -3.902 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -16.345 -10.661 -4.324 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -15.296 -11.604 -3.284 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -17.174 -10.975 -1.944 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -15.832 -9.987 -1.402 1.00 0.00 H new ATOM 0 HE ARG A 15 -17.179 -8.511 -3.417 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -17.773 -9.819 -0.192 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -18.935 -8.557 0.232 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -18.671 -6.894 -2.866 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -19.441 -6.908 -1.276 1.00 0.00 H new ATOM 250 N ARG A 16 -14.172 -12.333 -5.571 1.00 0.00 N ATOM 251 CA ARG A 16 -13.973 -13.777 -5.593 1.00 0.00 C ATOM 252 C ARG A 16 -12.652 -14.134 -6.267 1.00 0.00 C ATOM 253 O ARG A 16 -11.747 -14.676 -5.633 1.00 0.00 O ATOM 254 CB ARG A 16 -15.131 -14.462 -6.321 1.00 0.00 C ATOM 255 CG ARG A 16 -16.501 -13.953 -5.902 1.00 0.00 C ATOM 256 CD ARG A 16 -17.617 -14.746 -6.564 1.00 0.00 C ATOM 257 NE ARG A 16 -18.914 -14.090 -6.421 1.00 0.00 N ATOM 258 CZ ARG A 16 -19.280 -13.024 -7.124 1.00 0.00 C ATOM 259 NH1 ARG A 16 -18.451 -12.497 -8.015 1.00 0.00 N ATOM 260 NH2 ARG A 16 -20.477 -12.484 -6.937 1.00 0.00 N ATOM 0 H ARG A 16 -14.962 -12.007 -6.128 1.00 0.00 H new ATOM 0 HA ARG A 16 -13.942 -14.130 -4.562 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -15.011 -14.316 -7.394 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -15.080 -15.535 -6.138 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -16.599 -14.020 -4.818 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -16.595 -12.900 -6.166 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -17.391 -14.875 -7.622 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -17.664 -15.742 -6.124 1.00 0.00 H new ATOM 0 HE ARG A 16 -19.575 -14.471 -5.744 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -17.530 -12.910 -8.162 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -18.734 -11.678 -8.554 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -21.117 -12.887 -6.253 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -20.757 -11.665 -7.477 1.00 0.00 H new ATOM 274 N GLU A 17 -12.550 -13.826 -7.556 1.00 0.00 N ATOM 275 CA GLU A 17 -11.339 -14.116 -8.316 1.00 0.00 C ATOM 276 C GLU A 17 -10.138 -13.384 -7.726 1.00 0.00 C ATOM 277 O GLU A 17 -8.993 -13.802 -7.902 1.00 0.00 O ATOM 278 CB GLU A 17 -11.523 -13.718 -9.782 1.00 0.00 C ATOM 279 CG GLU A 17 -12.465 -14.632 -10.548 1.00 0.00 C ATOM 280 CD GLU A 17 -11.833 -15.967 -10.888 1.00 0.00 C ATOM 281 OE1 GLU A 17 -10.588 -16.036 -10.953 1.00 0.00 O ATOM 282 OE2 GLU A 17 -12.585 -16.944 -11.090 1.00 0.00 O ATOM 0 H GLU A 17 -13.290 -13.376 -8.095 1.00 0.00 H new ATOM 0 HA GLU A 17 -11.153 -15.188 -8.259 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -11.904 -12.698 -9.828 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -10.551 -13.718 -10.274 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -13.364 -14.800 -9.955 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -12.777 -14.137 -11.468 1.00 0.00 H new ATOM 289 N LYS A 18 -10.406 -12.287 -7.025 1.00 0.00 N ATOM 290 CA LYS A 18 -9.350 -11.496 -6.407 1.00 0.00 C ATOM 291 C LYS A 18 -8.638 -12.293 -5.318 1.00 0.00 C ATOM 292 O LYS A 18 -7.482 -12.023 -4.991 1.00 0.00 O ATOM 293 CB LYS A 18 -9.928 -10.208 -5.815 1.00 0.00 C ATOM 294 CG LYS A 18 -8.898 -9.108 -5.630 1.00 0.00 C ATOM 295 CD LYS A 18 -8.486 -8.499 -6.960 1.00 0.00 C ATOM 296 CE LYS A 18 -9.644 -7.769 -7.621 1.00 0.00 C ATOM 297 NZ LYS A 18 -9.171 -6.704 -8.549 1.00 0.00 N ATOM 0 H LYS A 18 -11.347 -11.926 -6.871 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.624 -11.240 -7.179 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.723 -9.844 -6.466 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.383 -10.434 -4.851 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.307 -8.331 -4.984 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.020 -9.512 -5.126 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.659 -7.806 -6.804 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.123 -9.284 -7.624 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.257 -8.483 -8.170 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.280 -7.326 -6.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.479 -5.775 -8.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.133 -6.727 -8.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.570 -6.866 -9.496 1.00 0.00 H new ATOM 311 N LYS A 19 -9.336 -13.277 -4.761 1.00 0.00 N ATOM 312 CA LYS A 19 -8.771 -14.116 -3.711 1.00 0.00 C ATOM 313 C LYS A 19 -7.455 -14.741 -4.162 1.00 0.00 C ATOM 314 O LYS A 19 -6.420 -14.562 -3.521 1.00 0.00 O ATOM 315 CB LYS A 19 -9.762 -15.215 -3.319 1.00 0.00 C ATOM 316 CG LYS A 19 -10.990 -14.695 -2.592 1.00 0.00 C ATOM 317 CD LYS A 19 -10.656 -14.257 -1.176 1.00 0.00 C ATOM 318 CE LYS A 19 -11.601 -13.167 -0.693 1.00 0.00 C ATOM 319 NZ LYS A 19 -13.016 -13.629 -0.671 1.00 0.00 N ATOM 0 H LYS A 19 -10.294 -13.513 -5.019 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.575 -13.486 -2.844 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.079 -15.744 -4.218 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.254 -15.941 -2.684 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.412 -13.855 -3.144 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.753 -15.473 -2.563 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.714 -15.114 -0.505 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.629 -13.893 -1.139 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.307 -12.849 0.307 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.513 -12.296 -1.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -13.614 -12.895 -0.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -13.337 -13.812 -1.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.087 -14.504 -0.113 1.00 0.00 H new ATOM 333 N GLN A 20 -7.502 -15.473 -5.271 1.00 0.00 N ATOM 334 CA GLN A 20 -6.313 -16.123 -5.808 1.00 0.00 C ATOM 335 C GLN A 20 -5.194 -15.112 -6.031 1.00 0.00 C ATOM 336 O GLN A 20 -4.017 -15.419 -5.838 1.00 0.00 O ATOM 337 CB GLN A 20 -6.644 -16.834 -7.121 1.00 0.00 C ATOM 338 CG GLN A 20 -7.758 -17.861 -6.994 1.00 0.00 C ATOM 339 CD GLN A 20 -7.266 -19.192 -6.459 1.00 0.00 C ATOM 340 OE1 GLN A 20 -6.846 -20.063 -7.220 1.00 0.00 O ATOM 341 NE2 GLN A 20 -7.317 -19.356 -5.142 1.00 0.00 N ATOM 0 H GLN A 20 -8.351 -15.630 -5.815 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.972 -16.860 -5.080 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -6.930 -16.090 -7.865 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.746 -17.328 -7.493 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.532 -17.472 -6.333 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.219 -18.014 -7.970 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.673 -18.607 -4.548 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -7.000 -20.231 -4.724 1.00 0.00 H new ATOM 350 N CYS A 21 -5.567 -13.904 -6.440 1.00 0.00 N ATOM 351 CA CYS A 21 -4.596 -12.847 -6.691 1.00 0.00 C ATOM 352 C CYS A 21 -3.896 -12.433 -5.399 1.00 0.00 C ATOM 353 O CYS A 21 -2.672 -12.317 -5.354 1.00 0.00 O ATOM 354 CB CYS A 21 -5.282 -11.634 -7.323 1.00 0.00 C ATOM 355 SG CYS A 21 -4.201 -10.179 -7.506 1.00 0.00 S ATOM 0 H CYS A 21 -6.536 -13.633 -6.605 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.847 -13.233 -7.382 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.663 -11.916 -8.305 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.143 -11.359 -6.714 1.00 0.00 H new ATOM 360 N MET A 22 -4.684 -12.211 -4.352 1.00 0.00 N ATOM 361 CA MET A 22 -4.140 -11.812 -3.059 1.00 0.00 C ATOM 362 C MET A 22 -3.183 -12.871 -2.521 1.00 0.00 C ATOM 363 O MET A 22 -2.152 -12.548 -1.930 1.00 0.00 O ATOM 364 CB MET A 22 -5.272 -11.575 -2.057 1.00 0.00 C ATOM 365 CG MET A 22 -6.113 -10.348 -2.370 1.00 0.00 C ATOM 366 SD MET A 22 -5.437 -8.840 -1.648 1.00 0.00 S ATOM 367 CE MET A 22 -6.939 -7.924 -1.309 1.00 0.00 C ATOM 0 H MET A 22 -5.700 -12.300 -4.373 1.00 0.00 H new ATOM 0 HA MET A 22 -3.586 -10.884 -3.197 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.918 -12.453 -2.037 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.847 -11.469 -1.059 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.185 -10.228 -3.451 1.00 0.00 H new ATOM 0 HG3 MET A 22 -7.126 -10.502 -1.998 1.00 0.00 H new ATOM 0 HE1 MET A 22 -6.686 -6.964 -0.859 1.00 0.00 H new ATOM 0 HE2 MET A 22 -7.481 -7.757 -2.240 1.00 0.00 H new ATOM 0 HE3 MET A 22 -7.565 -8.493 -0.622 1.00 0.00 H new ATOM 377 N LYS A 23 -3.530 -14.136 -2.729 1.00 0.00 N ATOM 378 CA LYS A 23 -2.702 -15.244 -2.266 1.00 0.00 C ATOM 379 C LYS A 23 -1.393 -15.308 -3.046 1.00 0.00 C ATOM 380 O LYS A 23 -0.343 -15.628 -2.491 1.00 0.00 O ATOM 381 CB LYS A 23 -3.458 -16.567 -2.407 1.00 0.00 C ATOM 382 CG LYS A 23 -4.461 -16.816 -1.294 1.00 0.00 C ATOM 383 CD LYS A 23 -3.778 -16.926 0.058 1.00 0.00 C ATOM 384 CE LYS A 23 -3.925 -15.643 0.862 1.00 0.00 C ATOM 385 NZ LYS A 23 -2.840 -15.493 1.871 1.00 0.00 N ATOM 0 H LYS A 23 -4.380 -14.420 -3.216 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.470 -15.076 -1.214 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.980 -16.577 -3.364 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.739 -17.386 -2.427 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.188 -16.004 -1.270 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.013 -17.733 -1.499 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.206 -17.758 0.617 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.720 -17.149 -0.084 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.913 -14.788 0.186 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.892 -15.639 1.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.976 -14.607 2.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.867 -16.296 2.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.919 -15.471 1.389 1.00 0.00 H new ATOM 399 N GLY A 24 -1.464 -14.999 -4.338 1.00 0.00 N ATOM 400 CA GLY A 24 -0.277 -15.027 -5.173 1.00 0.00 C ATOM 401 C GLY A 24 0.610 -13.816 -4.960 1.00 0.00 C ATOM 402 O GLY A 24 1.803 -13.851 -5.261 1.00 0.00 O ATOM 0 H GLY A 24 -2.321 -14.730 -4.821 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.292 -15.932 -4.960 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.574 -15.076 -6.221 1.00 0.00 H new ATOM 406 N CYS A 25 0.026 -12.741 -4.441 1.00 0.00 N ATOM 407 CA CYS A 25 0.770 -11.513 -4.190 1.00 0.00 C ATOM 408 C CYS A 25 1.481 -11.574 -2.841 1.00 0.00 C ATOM 409 O CYS A 25 2.167 -10.630 -2.446 1.00 0.00 O ATOM 410 CB CYS A 25 -0.170 -10.306 -4.229 1.00 0.00 C ATOM 411 SG CYS A 25 0.678 -8.711 -4.465 1.00 0.00 S ATOM 0 H CYS A 25 -0.961 -12.696 -4.186 1.00 0.00 H new ATOM 0 HA CYS A 25 1.521 -11.406 -4.973 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.890 -10.445 -5.035 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.737 -10.270 -3.299 1.00 0.00 H new ATOM 416 N ARG A 26 1.314 -12.690 -2.140 1.00 0.00 N ATOM 417 CA ARG A 26 1.939 -12.874 -0.836 1.00 0.00 C ATOM 418 C ARG A 26 3.365 -13.397 -0.985 1.00 0.00 C ATOM 419 O ARG A 26 4.040 -13.679 0.005 1.00 0.00 O ATOM 420 CB ARG A 26 1.116 -13.843 0.016 1.00 0.00 C ATOM 421 CG ARG A 26 0.610 -13.235 1.313 1.00 0.00 C ATOM 422 CD ARG A 26 0.939 -14.117 2.508 1.00 0.00 C ATOM 423 NE ARG A 26 -0.005 -13.926 3.606 1.00 0.00 N ATOM 424 CZ ARG A 26 -0.074 -12.815 4.330 1.00 0.00 C ATOM 425 NH1 ARG A 26 0.741 -11.801 4.074 1.00 0.00 N ATOM 426 NH2 ARG A 26 -0.960 -12.716 5.313 1.00 0.00 N ATOM 0 H ARG A 26 0.751 -13.481 -2.453 1.00 0.00 H new ATOM 0 HA ARG A 26 1.976 -11.905 -0.339 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.265 -14.193 -0.568 1.00 0.00 H new ATOM 0 HB3 ARG A 26 1.725 -14.717 0.248 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.056 -12.250 1.453 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.469 -13.091 1.252 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.930 -15.163 2.200 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.948 -13.895 2.855 1.00 0.00 H new ATOM 0 HE ARG A 26 -0.646 -14.687 3.829 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.423 -11.873 3.319 1.00 0.00 H new ATOM 0 HH12 ARG A 26 0.686 -10.949 4.632 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -1.589 -13.494 5.513 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.012 -11.862 5.869 1.00 0.00 H new ATOM 440 N TYR A 27 3.815 -13.524 -2.228 1.00 0.00 N ATOM 441 CA TYR A 27 5.159 -14.015 -2.508 1.00 0.00 C ATOM 442 C TYR A 27 6.170 -12.871 -2.501 1.00 0.00 C ATOM 443 O TYR A 27 7.209 -12.950 -1.846 1.00 0.00 O ATOM 444 CB TYR A 27 5.193 -14.731 -3.859 1.00 0.00 C ATOM 445 CG TYR A 27 4.573 -16.110 -3.828 1.00 0.00 C ATOM 446 CD1 TYR A 27 3.219 -16.278 -3.565 1.00 0.00 C ATOM 447 CD2 TYR A 27 5.341 -17.244 -4.061 1.00 0.00 C ATOM 448 CE1 TYR A 27 2.648 -17.536 -3.535 1.00 0.00 C ATOM 449 CE2 TYR A 27 4.778 -18.505 -4.035 1.00 0.00 C ATOM 450 CZ TYR A 27 3.432 -18.646 -3.772 1.00 0.00 C ATOM 451 OH TYR A 27 2.868 -19.901 -3.744 1.00 0.00 O ATOM 0 H TYR A 27 3.269 -13.294 -3.058 1.00 0.00 H new ATOM 0 HA TYR A 27 5.430 -14.721 -1.723 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.670 -14.123 -4.597 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.228 -14.814 -4.191 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.602 -15.411 -3.381 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.396 -17.138 -4.266 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.594 -17.649 -3.327 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.389 -19.376 -4.220 1.00 0.00 H new ATOM 0 HH TYR A 27 3.556 -20.573 -3.932 1.00 0.00 H new ATOM 461 N GLY A 28 5.855 -11.808 -3.234 1.00 0.00 N ATOM 462 CA GLY A 28 6.744 -10.663 -3.299 1.00 0.00 C ATOM 463 C GLY A 28 6.185 -9.543 -4.155 1.00 0.00 C ATOM 464 O GLY A 28 5.619 -9.790 -5.220 1.00 0.00 O ATOM 0 H GLY A 28 5.000 -11.719 -3.784 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.925 -10.290 -2.291 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.707 -10.977 -3.701 1.00 0.00 H new TER 468 GLY A 28