USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 246 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 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -174:sc= 1.97 (180deg=1.76) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 130:sc= 1.29 (180deg=0.477) USER MOD Single : A 23 ASN : amide:sc= 0.215 K(o=0.21,f=-3.2!) USER MOD Single : A 25 LYS NZ :NH3+ -126:sc= 1.09 (180deg=0.321) USER MOD Single : A 27 MET CE :methyl -179:sc= 0 (180deg=-0.00115) USER MOD Single : A 28 ASN : amide:sc= -0.725 K(o=-0.73,f=-6.1!) USER MOD Single : A 30 LYS NZ :NH3+ -168:sc= 1.03 (180deg=0.911) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= -0.0298 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N ALA A 3 -3.260 -4.926 4.631 1.00 0.00 N ATOM 24 CA ALA A 3 -4.437 -4.592 5.447 1.00 0.00 C ATOM 25 C ALA A 3 -4.926 -3.140 5.409 1.00 0.00 C ATOM 26 O ALA A 3 -5.912 -2.796 6.065 1.00 0.00 O ATOM 27 CB ALA A 3 -4.181 -5.034 6.895 1.00 0.00 C ATOM 0 HA ALA A 3 -5.259 -5.140 4.986 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.048 -4.791 7.508 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.008 -6.110 6.922 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.305 -4.516 7.284 1.00 0.00 H new ATOM 33 N ILE A 4 -4.240 -2.276 4.674 1.00 0.00 N ATOM 34 CA ILE A 4 -4.456 -0.843 4.721 1.00 0.00 C ATOM 35 C ILE A 4 -5.689 -0.440 3.927 1.00 0.00 C ATOM 36 O ILE A 4 -6.087 -1.111 2.971 1.00 0.00 O ATOM 37 CB ILE A 4 -3.223 -0.066 4.224 1.00 0.00 C ATOM 38 CG1 ILE A 4 -2.874 -0.423 2.763 1.00 0.00 C ATOM 39 CG2 ILE A 4 -2.023 -0.291 5.154 1.00 0.00 C ATOM 40 CD1 ILE A 4 -1.871 0.538 2.147 1.00 0.00 C ATOM 0 H ILE A 4 -3.509 -2.558 4.021 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.622 -0.582 5.766 1.00 0.00 H new ATOM 0 HB ILE A 4 -3.472 0.995 4.245 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.470 -1.435 2.727 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -3.786 -0.422 2.166 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.164 0.268 4.782 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.272 0.052 6.158 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.779 -1.353 5.183 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -1.663 0.238 1.120 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.282 1.547 2.154 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -0.947 0.519 2.725 1.00 0.00 H new ATOM 52 N SER A 5 -6.210 0.734 4.254 1.00 0.00 N ATOM 53 CA SER A 5 -7.245 1.389 3.465 1.00 0.00 C ATOM 54 C SER A 5 -6.711 1.738 2.076 1.00 0.00 C ATOM 55 O SER A 5 -5.899 2.657 1.907 1.00 0.00 O ATOM 56 CB SER A 5 -7.748 2.653 4.152 1.00 0.00 C ATOM 57 OG SER A 5 -8.286 2.352 5.423 1.00 0.00 O ATOM 0 H SER A 5 -5.925 1.262 5.079 1.00 0.00 H new ATOM 0 HA SER A 5 -8.079 0.694 3.369 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.930 3.365 4.258 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.508 3.130 3.534 1.00 0.00 H new ATOM 0 HG SER A 5 -8.602 3.177 5.848 1.00 0.00 H new ATOM 63 N CYS A 6 -7.170 1.005 1.062 1.00 0.00 N ATOM 64 CA CYS A 6 -6.871 1.255 -0.352 1.00 0.00 C ATOM 65 C CYS A 6 -7.396 2.613 -0.841 1.00 0.00 C ATOM 66 O CYS A 6 -6.741 3.237 -1.674 1.00 0.00 O ATOM 67 CB CYS A 6 -7.450 0.102 -1.177 1.00 0.00 C ATOM 68 SG CYS A 6 -7.303 0.284 -2.972 1.00 0.00 S ATOM 0 H CYS A 6 -7.777 0.198 1.203 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.789 1.301 -0.477 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.952 -0.821 -0.880 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.505 -0.009 -0.925 1.00 0.00 H new ATOM 73 N VAL A 7 -8.524 3.120 -0.316 1.00 0.00 N ATOM 74 CA VAL A 7 -8.970 4.499 -0.637 1.00 0.00 C ATOM 75 C VAL A 7 -8.067 5.538 0.010 1.00 0.00 C ATOM 76 O VAL A 7 -7.710 6.531 -0.624 1.00 0.00 O ATOM 77 CB VAL A 7 -10.432 4.784 -0.253 1.00 0.00 C ATOM 78 CG1 VAL A 7 -11.360 3.773 -0.923 1.00 0.00 C ATOM 79 CG2 VAL A 7 -10.750 4.812 1.249 1.00 0.00 C ATOM 0 H VAL A 7 -9.138 2.612 0.321 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.901 4.573 -1.722 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.598 5.801 -0.608 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -12.392 3.985 -0.643 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -11.255 3.845 -2.006 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -11.096 2.766 -0.599 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.810 5.022 1.393 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -10.509 3.845 1.690 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -10.158 5.589 1.732 1.00 0.00 H new ATOM 89 N GLY A 8 -7.701 5.277 1.268 1.00 0.00 N ATOM 90 CA GLY A 8 -6.742 6.006 2.085 1.00 0.00 C ATOM 91 C GLY A 8 -6.591 7.488 1.773 1.00 0.00 C ATOM 92 O GLY A 8 -7.519 8.282 1.938 1.00 0.00 O ATOM 0 H GLY A 8 -8.102 4.488 1.776 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.033 5.903 3.130 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.767 5.531 1.977 1.00 0.00 H new ATOM 96 N SER A 9 -5.401 7.822 1.279 1.00 0.00 N ATOM 97 CA SER A 9 -5.088 9.128 0.696 1.00 0.00 C ATOM 98 C SER A 9 -4.015 8.941 -0.386 1.00 0.00 C ATOM 99 O SER A 9 -4.308 9.199 -1.558 1.00 0.00 O ATOM 100 CB SER A 9 -4.724 10.102 1.809 1.00 0.00 C ATOM 101 OG SER A 9 -4.357 11.358 1.272 1.00 0.00 O ATOM 0 H SER A 9 -4.609 7.179 1.272 1.00 0.00 H new ATOM 0 HA SER A 9 -5.947 9.572 0.193 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.571 10.223 2.485 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.901 9.698 2.398 1.00 0.00 H new ATOM 0 HG SER A 9 -4.128 11.971 2.001 1.00 0.00 H new ATOM 107 N PRO A 10 -2.800 8.446 -0.062 1.00 0.00 N ATOM 108 CA PRO A 10 -1.935 7.887 -1.086 1.00 0.00 C ATOM 109 C PRO A 10 -2.515 6.505 -1.432 1.00 0.00 C ATOM 110 O PRO A 10 -3.303 5.945 -0.659 1.00 0.00 O ATOM 111 CB PRO A 10 -0.555 7.776 -0.448 1.00 0.00 C ATOM 112 CG PRO A 10 -0.908 7.439 0.999 1.00 0.00 C ATOM 113 CD PRO A 10 -2.192 8.234 1.250 1.00 0.00 C ATOM 0 HA PRO A 10 -1.867 8.481 -1.997 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.050 6.998 -0.914 1.00 0.00 H new ATOM 0 HB3 PRO A 10 0.008 8.706 -0.526 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.066 6.369 1.135 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.113 7.733 1.685 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.867 7.687 1.908 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.973 9.185 1.736 1.00 0.00 H new ATOM 121 N GLU A 11 -2.084 5.911 -2.539 1.00 0.00 N ATOM 122 CA GLU A 11 -2.607 4.630 -3.013 1.00 0.00 C ATOM 123 C GLU A 11 -2.201 3.498 -2.052 1.00 0.00 C ATOM 124 O GLU A 11 -3.000 3.106 -1.199 1.00 0.00 O ATOM 125 CB GLU A 11 -2.207 4.364 -4.480 1.00 0.00 C ATOM 126 CG GLU A 11 -2.703 5.413 -5.498 1.00 0.00 C ATOM 127 CD GLU A 11 -2.097 6.824 -5.351 1.00 0.00 C ATOM 128 OE1 GLU A 11 -0.904 6.962 -4.969 1.00 0.00 O ATOM 129 OE2 GLU A 11 -2.823 7.821 -5.583 1.00 0.00 O ATOM 0 H GLU A 11 -1.358 6.305 -3.138 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.696 4.669 -3.011 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.120 4.310 -4.539 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.591 3.387 -4.773 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.488 5.048 -6.502 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.787 5.492 -5.412 1.00 0.00 H new ATOM 136 N CYS A 12 -0.956 3.003 -2.104 1.00 0.00 N ATOM 137 CA CYS A 12 -0.542 1.839 -1.307 1.00 0.00 C ATOM 138 C CYS A 12 0.917 1.852 -0.803 1.00 0.00 C ATOM 139 O CYS A 12 1.090 1.877 0.419 1.00 0.00 O ATOM 140 CB CYS A 12 -0.882 0.537 -2.046 1.00 0.00 C ATOM 141 SG CYS A 12 -2.641 0.176 -2.260 1.00 0.00 S ATOM 0 H CYS A 12 -0.217 3.391 -2.690 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.125 1.902 -0.388 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.417 0.571 -3.031 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.425 -0.293 -1.506 1.00 0.00 H new ATOM 146 N PRO A 13 1.969 1.851 -1.659 1.00 0.00 N ATOM 147 CA PRO A 13 3.359 1.646 -1.229 1.00 0.00 C ATOM 148 C PRO A 13 3.828 2.512 -0.045 1.00 0.00 C ATOM 149 O PRO A 13 4.345 1.945 0.920 1.00 0.00 O ATOM 150 CB PRO A 13 4.248 1.857 -2.458 1.00 0.00 C ATOM 151 CG PRO A 13 3.309 1.849 -3.660 1.00 0.00 C ATOM 152 CD PRO A 13 1.901 2.021 -3.105 1.00 0.00 C ATOM 0 HA PRO A 13 3.433 0.632 -0.835 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.789 2.801 -2.391 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.994 1.067 -2.540 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.555 2.655 -4.351 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.396 0.915 -4.215 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.509 3.007 -3.356 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.225 1.288 -3.545 1.00 0.00 H new ATOM 160 N PRO A 14 3.618 3.847 -0.027 1.00 0.00 N ATOM 161 CA PRO A 14 4.127 4.686 1.061 1.00 0.00 C ATOM 162 C PRO A 14 3.346 4.504 2.368 1.00 0.00 C ATOM 163 O PRO A 14 3.894 4.788 3.431 1.00 0.00 O ATOM 164 CB PRO A 14 4.054 6.119 0.532 1.00 0.00 C ATOM 165 CG PRO A 14 2.860 6.072 -0.417 1.00 0.00 C ATOM 166 CD PRO A 14 2.956 4.678 -1.032 1.00 0.00 C ATOM 0 HA PRO A 14 5.147 4.409 1.327 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.903 6.839 1.336 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.970 6.406 0.015 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.918 6.214 0.114 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.919 6.852 -1.176 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.967 4.288 -1.273 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.526 4.698 -1.961 1.00 0.00 H new ATOM 174 N LYS A 15 2.101 3.999 2.304 1.00 0.00 N ATOM 175 CA LYS A 15 1.198 3.807 3.453 1.00 0.00 C ATOM 176 C LYS A 15 1.432 2.474 4.184 1.00 0.00 C ATOM 177 O LYS A 15 1.156 2.390 5.377 1.00 0.00 O ATOM 178 CB LYS A 15 -0.263 3.948 2.973 1.00 0.00 C ATOM 179 CG LYS A 15 -1.250 4.221 4.123 1.00 0.00 C ATOM 180 CD LYS A 15 -2.737 4.070 3.761 1.00 0.00 C ATOM 181 CE LYS A 15 -3.166 4.889 2.539 1.00 0.00 C ATOM 182 NZ LYS A 15 -3.481 4.051 1.352 1.00 0.00 N ATOM 0 H LYS A 15 1.682 3.704 1.422 1.00 0.00 H new ATOM 0 HA LYS A 15 1.415 4.580 4.190 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.325 4.760 2.248 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.560 3.035 2.456 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.022 3.542 4.945 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.083 5.234 4.491 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.950 3.018 3.573 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.341 4.370 4.617 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.042 5.484 2.798 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.371 5.588 2.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.665 4.665 0.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.675 3.428 1.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.324 3.474 1.548 1.00 0.00 H new ATOM 196 N CYS A 16 1.968 1.449 3.511 1.00 0.00 N ATOM 197 CA CYS A 16 2.184 0.107 4.089 1.00 0.00 C ATOM 198 C CYS A 16 3.028 0.102 5.388 1.00 0.00 C ATOM 199 O CYS A 16 2.858 -0.801 6.209 1.00 0.00 O ATOM 200 CB CYS A 16 2.842 -0.795 3.029 1.00 0.00 C ATOM 201 SG CYS A 16 1.762 -1.384 1.689 1.00 0.00 S ATOM 0 H CYS A 16 2.269 1.523 2.539 1.00 0.00 H new ATOM 0 HA CYS A 16 1.203 -0.272 4.376 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.673 -0.249 2.583 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.265 -1.663 3.534 1.00 0.00 H new ATOM 206 N ARG A 17 3.906 1.100 5.591 1.00 0.00 N ATOM 207 CA ARG A 17 4.638 1.373 6.841 1.00 0.00 C ATOM 208 C ARG A 17 5.058 2.844 6.947 1.00 0.00 C ATOM 209 O ARG A 17 4.910 3.579 5.972 1.00 0.00 O ATOM 210 CB ARG A 17 5.838 0.434 6.957 1.00 0.00 C ATOM 211 CG ARG A 17 6.947 0.636 5.919 1.00 0.00 C ATOM 212 CD ARG A 17 8.123 -0.328 6.099 1.00 0.00 C ATOM 213 NE ARG A 17 7.713 -1.747 6.033 1.00 0.00 N ATOM 214 CZ ARG A 17 7.239 -2.515 7.000 1.00 0.00 C ATOM 215 NH1 ARG A 17 7.184 -2.147 8.246 1.00 0.00 N ATOM 216 NH2 ARG A 17 6.753 -3.683 6.718 1.00 0.00 N ATOM 0 H ARG A 17 4.135 1.768 4.855 1.00 0.00 H new ATOM 0 HA ARG A 17 3.967 1.183 7.679 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.271 0.550 7.951 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.480 -0.593 6.883 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.529 0.507 4.920 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.313 1.661 5.982 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.868 -0.133 5.328 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.601 -0.136 7.060 1.00 0.00 H new ATOM 0 HE ARG A 17 7.808 -2.193 5.121 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.517 -1.223 8.520 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.808 -2.783 8.949 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.736 -4.009 5.752 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.387 -4.276 7.463 1.00 0.00 H new ATOM 230 N ALA A 18 5.621 3.266 8.079 1.00 0.00 N ATOM 231 CA ALA A 18 6.069 4.642 8.325 1.00 0.00 C ATOM 232 C ALA A 18 7.035 5.184 7.247 1.00 0.00 C ATOM 233 O ALA A 18 6.708 6.148 6.552 1.00 0.00 O ATOM 234 CB ALA A 18 6.680 4.699 9.729 1.00 0.00 C ATOM 0 H ALA A 18 5.784 2.646 8.873 1.00 0.00 H new ATOM 0 HA ALA A 18 5.205 5.303 8.263 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.021 5.713 9.936 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.929 4.411 10.465 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.525 4.013 9.786 1.00 0.00 H new ATOM 240 N GLN A 19 8.173 4.517 7.020 1.00 0.00 N ATOM 241 CA GLN A 19 9.141 4.898 5.972 1.00 0.00 C ATOM 242 C GLN A 19 8.677 4.522 4.546 1.00 0.00 C ATOM 243 O GLN A 19 9.240 4.974 3.549 1.00 0.00 O ATOM 244 CB GLN A 19 10.545 4.353 6.308 1.00 0.00 C ATOM 245 CG GLN A 19 10.743 2.843 6.079 1.00 0.00 C ATOM 246 CD GLN A 19 12.121 2.357 6.516 1.00 0.00 C ATOM 247 OE1 GLN A 19 12.962 1.999 5.700 1.00 0.00 O ATOM 248 NE2 GLN A 19 12.428 2.331 7.791 1.00 0.00 N ATOM 0 H GLN A 19 8.453 3.696 7.556 1.00 0.00 H new ATOM 0 HA GLN A 19 9.199 5.986 5.966 1.00 0.00 H new ATOM 0 HB2 GLN A 19 11.278 4.893 5.709 1.00 0.00 H new ATOM 0 HB3 GLN A 19 10.762 4.576 7.353 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.978 2.293 6.627 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.601 2.618 5.022 1.00 0.00 H new ATOM 0 HE21 GLN A 19 11.742 2.625 8.487 1.00 0.00 H new ATOM 0 HE22 GLN A 19 13.352 2.017 8.087 1.00 0.00 H new ATOM 257 N GLY A 20 7.613 3.723 4.459 1.00 0.00 N ATOM 258 CA GLY A 20 7.009 3.185 3.245 1.00 0.00 C ATOM 259 C GLY A 20 7.739 2.001 2.610 1.00 0.00 C ATOM 260 O GLY A 20 8.829 1.602 3.020 1.00 0.00 O ATOM 0 H GLY A 20 7.118 3.415 5.296 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.988 2.878 3.474 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.944 3.986 2.508 1.00 0.00 H new ATOM 264 N CYS A 21 7.066 1.403 1.629 1.00 0.00 N ATOM 265 CA CYS A 21 7.416 0.147 0.970 1.00 0.00 C ATOM 266 C CYS A 21 7.631 0.258 -0.550 1.00 0.00 C ATOM 267 O CYS A 21 7.244 1.242 -1.181 1.00 0.00 O ATOM 268 CB CYS A 21 6.294 -0.854 1.278 1.00 0.00 C ATOM 269 SG CYS A 21 6.382 -1.640 2.906 1.00 0.00 S ATOM 0 H CYS A 21 6.210 1.807 1.250 1.00 0.00 H new ATOM 0 HA CYS A 21 8.381 -0.178 1.360 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.337 -0.339 1.193 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.306 -1.633 0.516 1.00 0.00 H new ATOM 274 N LYS A 22 8.215 -0.807 -1.128 1.00 0.00 N ATOM 275 CA LYS A 22 8.622 -0.925 -2.541 1.00 0.00 C ATOM 276 C LYS A 22 7.461 -0.764 -3.543 1.00 0.00 C ATOM 277 O LYS A 22 7.421 0.227 -4.271 1.00 0.00 O ATOM 278 CB LYS A 22 9.388 -2.250 -2.767 1.00 0.00 C ATOM 279 CG LYS A 22 10.597 -2.448 -1.832 1.00 0.00 C ATOM 280 CD LYS A 22 11.448 -3.657 -2.255 1.00 0.00 C ATOM 281 CE LYS A 22 12.641 -3.915 -1.324 1.00 0.00 C ATOM 282 NZ LYS A 22 12.245 -4.426 0.010 1.00 0.00 N ATOM 0 H LYS A 22 8.427 -1.651 -0.596 1.00 0.00 H new ATOM 0 HA LYS A 22 9.288 -0.086 -2.743 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.698 -3.083 -2.632 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.732 -2.286 -3.801 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.213 -1.549 -1.838 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.247 -2.588 -0.809 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.817 -4.546 -2.281 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.815 -3.497 -3.269 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.312 -4.633 -1.796 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.202 -2.989 -1.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.806 -5.272 0.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.417 -3.693 0.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.235 -4.672 0.002 1.00 0.00 H new ATOM 296 N ASN A 23 6.530 -1.726 -3.574 1.00 0.00 N ATOM 297 CA ASN A 23 5.342 -1.745 -4.444 1.00 0.00 C ATOM 298 C ASN A 23 4.222 -2.633 -3.852 1.00 0.00 C ATOM 299 O ASN A 23 4.478 -3.400 -2.918 1.00 0.00 O ATOM 300 CB ASN A 23 5.732 -2.254 -5.849 1.00 0.00 C ATOM 301 CG ASN A 23 4.746 -1.838 -6.930 1.00 0.00 C ATOM 302 OD1 ASN A 23 3.856 -1.027 -6.710 1.00 0.00 O ATOM 303 ND2 ASN A 23 4.850 -2.386 -8.110 1.00 0.00 N ATOM 0 H ASN A 23 6.584 -2.546 -2.970 1.00 0.00 H new ATOM 0 HA ASN A 23 4.959 -0.727 -4.517 1.00 0.00 H new ATOM 0 HB2 ASN A 23 6.722 -1.876 -6.104 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.802 -3.342 -5.828 1.00 0.00 H new ATOM 0 HD21 ASN A 23 4.190 -2.138 -8.847 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.591 -3.062 -8.295 1.00 0.00 H new ATOM 310 N GLY A 24 3.004 -2.567 -4.402 1.00 0.00 N ATOM 311 CA GLY A 24 1.841 -3.338 -3.944 1.00 0.00 C ATOM 312 C GLY A 24 0.673 -3.461 -4.936 1.00 0.00 C ATOM 313 O GLY A 24 0.794 -3.117 -6.113 1.00 0.00 O ATOM 0 H GLY A 24 2.794 -1.962 -5.196 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.177 -4.342 -3.684 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.466 -2.880 -3.029 1.00 0.00 H new ATOM 317 N LYS A 25 -0.452 -3.993 -4.433 1.00 0.00 N ATOM 318 CA LYS A 25 -1.675 -4.333 -5.179 1.00 0.00 C ATOM 319 C LYS A 25 -2.927 -4.269 -4.294 1.00 0.00 C ATOM 320 O LYS A 25 -2.997 -4.936 -3.255 1.00 0.00 O ATOM 321 CB LYS A 25 -1.485 -5.755 -5.734 1.00 0.00 C ATOM 322 CG LYS A 25 -2.644 -6.333 -6.561 1.00 0.00 C ATOM 323 CD LYS A 25 -2.713 -5.715 -7.962 1.00 0.00 C ATOM 324 CE LYS A 25 -3.840 -6.335 -8.804 1.00 0.00 C ATOM 325 NZ LYS A 25 -5.192 -5.911 -8.356 1.00 0.00 N ATOM 0 H LYS A 25 -0.538 -4.210 -3.440 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.828 -3.610 -5.980 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.588 -5.762 -6.354 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.298 -6.426 -4.895 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.525 -7.413 -6.647 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.585 -6.156 -6.040 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.871 -4.640 -7.878 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.759 -5.858 -8.470 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.704 -6.055 -9.848 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.770 -7.422 -8.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.776 -6.752 -8.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.109 -5.349 -7.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.639 -5.336 -9.098 1.00 0.00 H new ATOM 339 N CYS A 26 -3.927 -3.507 -4.731 1.00 0.00 N ATOM 340 CA CYS A 26 -5.266 -3.428 -4.138 1.00 0.00 C ATOM 341 C CYS A 26 -6.235 -4.435 -4.783 1.00 0.00 C ATOM 342 O CYS A 26 -6.007 -4.877 -5.910 1.00 0.00 O ATOM 343 CB CYS A 26 -5.750 -1.974 -4.251 1.00 0.00 C ATOM 344 SG CYS A 26 -7.430 -1.619 -3.674 1.00 0.00 S ATOM 0 H CYS A 26 -3.825 -2.900 -5.544 1.00 0.00 H new ATOM 0 HA CYS A 26 -5.229 -3.708 -3.085 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.059 -1.343 -3.692 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -5.681 -1.674 -5.297 1.00 0.00 H new ATOM 349 N MET A 27 -7.313 -4.795 -4.075 1.00 0.00 N ATOM 350 CA MET A 27 -8.397 -5.650 -4.601 1.00 0.00 C ATOM 351 C MET A 27 -9.814 -5.111 -4.307 1.00 0.00 C ATOM 352 O MET A 27 -10.730 -5.340 -5.098 1.00 0.00 O ATOM 353 CB MET A 27 -8.246 -7.081 -4.050 1.00 0.00 C ATOM 354 CG MET A 27 -6.917 -7.778 -4.397 1.00 0.00 C ATOM 355 SD MET A 27 -6.589 -8.119 -6.156 1.00 0.00 S ATOM 356 CE MET A 27 -7.769 -9.467 -6.454 1.00 0.00 C ATOM 0 H MET A 27 -7.463 -4.500 -3.110 1.00 0.00 H new ATOM 0 HA MET A 27 -8.294 -5.649 -5.686 1.00 0.00 H new ATOM 0 HB2 MET A 27 -8.349 -7.049 -2.965 1.00 0.00 H new ATOM 0 HB3 MET A 27 -9.067 -7.689 -4.430 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.103 -7.162 -4.015 1.00 0.00 H new ATOM 0 HG3 MET A 27 -6.881 -8.724 -3.857 1.00 0.00 H new ATOM 0 HE1 MET A 27 -7.682 -9.805 -7.487 1.00 0.00 H new ATOM 0 HE2 MET A 27 -7.551 -10.297 -5.781 1.00 0.00 H new ATOM 0 HE3 MET A 27 -8.783 -9.110 -6.273 1.00 0.00 H new ATOM 366 N ASN A 28 -10.022 -4.395 -3.194 1.00 0.00 N ATOM 367 CA ASN A 28 -11.294 -3.772 -2.809 1.00 0.00 C ATOM 368 C ASN A 28 -11.012 -2.524 -1.942 1.00 0.00 C ATOM 369 O ASN A 28 -10.458 -1.542 -2.441 1.00 0.00 O ATOM 370 CB ASN A 28 -12.212 -4.837 -2.157 1.00 0.00 C ATOM 371 CG ASN A 28 -11.659 -5.539 -0.921 1.00 0.00 C ATOM 372 OD1 ASN A 28 -10.554 -5.289 -0.463 1.00 0.00 O ATOM 373 ND2 ASN A 28 -12.460 -6.357 -0.294 1.00 0.00 N ATOM 0 H ASN A 28 -9.282 -4.228 -2.513 1.00 0.00 H new ATOM 0 HA ASN A 28 -11.844 -3.406 -3.676 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -13.153 -4.358 -1.886 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -12.443 -5.594 -2.906 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -12.164 -6.790 0.581 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -13.382 -6.563 -0.679 1.00 0.00 H new ATOM 380 N ARG A 29 -11.340 -2.562 -0.644 1.00 0.00 N ATOM 381 CA ARG A 29 -10.910 -1.603 0.384 1.00 0.00 C ATOM 382 C ARG A 29 -9.489 -1.883 0.849 1.00 0.00 C ATOM 383 O ARG A 29 -8.937 -1.037 1.540 1.00 0.00 O ATOM 384 CB ARG A 29 -11.753 -1.746 1.658 1.00 0.00 C ATOM 385 CG ARG A 29 -13.252 -1.621 1.485 1.00 0.00 C ATOM 386 CD ARG A 29 -13.794 -0.185 1.439 1.00 0.00 C ATOM 387 NE ARG A 29 -13.688 0.421 0.101 1.00 0.00 N ATOM 388 CZ ARG A 29 -14.089 1.632 -0.233 1.00 0.00 C ATOM 389 NH1 ARG A 29 -14.553 2.483 0.636 1.00 0.00 N ATOM 390 NH2 ARG A 29 -14.039 2.005 -1.477 1.00 0.00 N ATOM 0 H ARG A 29 -11.939 -3.295 -0.264 1.00 0.00 H new ATOM 0 HA ARG A 29 -11.008 -0.620 -0.078 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -11.539 -2.718 2.103 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -11.426 -0.990 2.372 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -13.538 -2.128 0.564 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -13.740 -2.149 2.304 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -14.838 -0.185 1.751 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -13.247 0.428 2.155 1.00 0.00 H new ATOM 0 HE ARG A 29 -13.266 -0.147 -0.634 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -14.618 2.223 1.620 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.852 3.410 0.333 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.691 1.362 -2.189 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -14.348 2.940 -1.742 1.00 0.00 H new ATOM 404 N LYS A 30 -8.936 -3.062 0.554 1.00 0.00 N ATOM 405 CA LYS A 30 -7.677 -3.562 1.111 1.00 0.00 C ATOM 406 C LYS A 30 -6.564 -3.640 0.069 1.00 0.00 C ATOM 407 O LYS A 30 -6.827 -3.768 -1.131 1.00 0.00 O ATOM 408 CB LYS A 30 -7.938 -4.910 1.805 1.00 0.00 C ATOM 409 CG LYS A 30 -8.926 -4.826 2.989 1.00 0.00 C ATOM 410 CD LYS A 30 -8.402 -3.883 4.079 1.00 0.00 C ATOM 411 CE LYS A 30 -9.089 -4.100 5.430 1.00 0.00 C ATOM 412 NZ LYS A 30 -8.759 -2.989 6.348 1.00 0.00 N ATOM 0 H LYS A 30 -9.366 -3.716 -0.100 1.00 0.00 H new ATOM 0 HA LYS A 30 -7.313 -2.851 1.853 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.326 -5.616 1.071 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.990 -5.312 2.164 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.895 -4.474 2.634 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.082 -5.820 3.408 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.328 -4.030 4.195 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.551 -2.851 3.762 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -10.169 -4.161 5.293 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.768 -5.048 5.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.054 -3.237 7.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.733 -2.819 6.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.257 -2.128 6.044 1.00 0.00 H new ATOM 426 N CYS A 31 -5.327 -3.511 0.548 1.00 0.00 N ATOM 427 CA CYS A 31 -4.115 -3.494 -0.263 1.00 0.00 C ATOM 428 C CYS A 31 -2.959 -4.233 0.413 1.00 0.00 C ATOM 429 O CYS A 31 -2.764 -4.089 1.621 1.00 0.00 O ATOM 430 CB CYS A 31 -3.703 -2.041 -0.525 1.00 0.00 C ATOM 431 SG CYS A 31 -2.751 -1.831 -2.045 1.00 0.00 S ATOM 0 H CYS A 31 -5.137 -3.412 1.545 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.334 -4.007 -1.199 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.598 -1.421 -0.576 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.113 -1.680 0.318 1.00 0.00 H new ATOM 436 N LYS A 32 -2.149 -4.942 -0.382 1.00 0.00 N ATOM 437 CA LYS A 32 -0.976 -5.705 0.035 1.00 0.00 C ATOM 438 C LYS A 32 0.278 -5.185 -0.676 1.00 0.00 C ATOM 439 O LYS A 32 0.266 -5.003 -1.889 1.00 0.00 O ATOM 440 CB LYS A 32 -1.307 -7.172 -0.277 1.00 0.00 C ATOM 441 CG LYS A 32 -0.139 -8.137 -0.090 1.00 0.00 C ATOM 442 CD LYS A 32 -0.598 -9.575 -0.368 1.00 0.00 C ATOM 443 CE LYS A 32 0.668 -10.410 -0.463 1.00 0.00 C ATOM 444 NZ LYS A 32 0.393 -11.845 -0.712 1.00 0.00 N ATOM 0 H LYS A 32 -2.307 -4.999 -1.388 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.752 -5.601 1.097 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.130 -7.490 0.363 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.658 -7.241 -1.307 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.676 -7.870 -0.763 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.248 -8.060 0.926 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.246 -9.939 0.430 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.171 -9.629 -1.294 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.295 -10.021 -1.265 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.235 -10.309 0.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.291 -12.366 -0.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.182 -12.228 0.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.123 -11.949 -1.609 1.00 0.00 H new ATOM 458 N CYS A 33 1.360 -4.948 0.064 1.00 0.00 N ATOM 459 CA CYS A 33 2.685 -4.662 -0.489 1.00 0.00 C ATOM 460 C CYS A 33 3.429 -5.982 -0.765 1.00 0.00 C ATOM 461 O CYS A 33 3.453 -6.871 0.085 1.00 0.00 O ATOM 462 CB CYS A 33 3.462 -3.704 0.431 1.00 0.00 C ATOM 463 SG CYS A 33 3.050 -1.946 0.200 1.00 0.00 S ATOM 0 H CYS A 33 1.341 -4.949 1.084 1.00 0.00 H new ATOM 0 HA CYS A 33 2.586 -4.146 -1.444 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.268 -3.977 1.468 1.00 0.00 H new ATOM 0 HB3 CYS A 33 4.530 -3.841 0.260 1.00 0.00 H new ATOM 468 N TYR A 34 4.032 -6.126 -1.948 1.00 0.00 N ATOM 469 CA TYR A 34 4.581 -7.408 -2.426 1.00 0.00 C ATOM 470 C TYR A 34 5.917 -7.811 -1.772 1.00 0.00 C ATOM 471 O TYR A 34 6.139 -8.982 -1.453 1.00 0.00 O ATOM 472 CB TYR A 34 4.781 -7.325 -3.949 1.00 0.00 C ATOM 473 CG TYR A 34 3.530 -7.294 -4.811 1.00 0.00 C ATOM 474 CD1 TYR A 34 2.652 -8.395 -4.813 1.00 0.00 C ATOM 475 CD2 TYR A 34 3.313 -6.233 -5.715 1.00 0.00 C ATOM 476 CE1 TYR A 34 1.603 -8.465 -5.749 1.00 0.00 C ATOM 477 CE2 TYR A 34 2.265 -6.302 -6.652 1.00 0.00 C ATOM 478 CZ TYR A 34 1.432 -7.437 -6.699 1.00 0.00 C ATOM 479 OH TYR A 34 0.517 -7.564 -7.692 1.00 0.00 O ATOM 0 H TYR A 34 4.156 -5.357 -2.607 1.00 0.00 H new ATOM 0 HA TYR A 34 3.858 -8.174 -2.147 1.00 0.00 H new ATOM 0 HB2 TYR A 34 5.363 -6.429 -4.165 1.00 0.00 H new ATOM 0 HB3 TYR A 34 5.384 -8.179 -4.258 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.784 -9.189 -4.093 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.954 -5.364 -5.688 1.00 0.00 H new ATOM 0 HE1 TYR A 34 0.928 -9.308 -5.740 1.00 0.00 H new ATOM 0 HE2 TYR A 34 2.099 -5.483 -7.336 1.00 0.00 H new ATOM 0 HH TYR A 34 0.532 -6.762 -8.255 1.00 0.00 H new ATOM 489 N TYR A 35 6.812 -6.837 -1.585 1.00 0.00 N ATOM 490 CA TYR A 35 8.221 -7.047 -1.208 1.00 0.00 C ATOM 491 C TYR A 35 8.670 -6.163 -0.032 1.00 0.00 C ATOM 492 O TYR A 35 9.799 -5.670 -0.029 1.00 0.00 O ATOM 493 CB TYR A 35 9.100 -6.859 -2.460 1.00 0.00 C ATOM 494 CG TYR A 35 8.720 -7.693 -3.671 1.00 0.00 C ATOM 495 CD1 TYR A 35 8.816 -9.097 -3.627 1.00 0.00 C ATOM 496 CD2 TYR A 35 8.281 -7.060 -4.853 1.00 0.00 C ATOM 497 CE1 TYR A 35 8.474 -9.865 -4.757 1.00 0.00 C ATOM 498 CE2 TYR A 35 7.925 -7.826 -5.978 1.00 0.00 C ATOM 499 CZ TYR A 35 8.027 -9.233 -5.936 1.00 0.00 C ATOM 500 OH TYR A 35 7.709 -9.980 -7.025 1.00 0.00 O ATOM 0 H TYR A 35 6.574 -5.851 -1.694 1.00 0.00 H new ATOM 0 HA TYR A 35 8.335 -8.066 -0.839 1.00 0.00 H new ATOM 0 HB2 TYR A 35 9.072 -5.807 -2.745 1.00 0.00 H new ATOM 0 HB3 TYR A 35 10.131 -7.090 -2.194 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.153 -9.586 -2.725 1.00 0.00 H new ATOM 0 HD2 TYR A 35 8.218 -5.983 -4.894 1.00 0.00 H new ATOM 0 HE1 TYR A 35 8.554 -10.941 -4.721 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.573 -7.337 -6.874 1.00 0.00 H new ATOM 0 HH TYR A 35 7.418 -9.391 -7.752 1.00 0.00 H new ATOM 510 N CYS A 36 7.762 -5.875 0.911 1.00 0.00 N ATOM 511 CA CYS A 36 8.023 -5.061 2.102 1.00 0.00 C ATOM 512 C CYS A 36 6.915 -5.200 3.164 1.00 0.00 C ATOM 513 O CYS A 36 5.740 -5.429 2.803 1.00 0.00 O ATOM 514 CB CYS A 36 8.215 -3.618 1.629 1.00 0.00 C ATOM 515 SG CYS A 36 8.285 -2.356 2.914 1.00 0.00 S ATOM 516 OXT CYS A 36 7.255 -5.104 4.369 1.00 0.00 O ATOM 0 H CYS A 36 6.800 -6.212 0.863 1.00 0.00 H new ATOM 0 HA CYS A 36 8.924 -5.408 2.607 1.00 0.00 H new ATOM 0 HB2 CYS A 36 9.137 -3.568 1.050 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.399 -3.370 0.950 1.00 0.00 H new