USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 202 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 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 10 SER OG : rot 68:sc= -0.819 USER MOD Single : A 14 GLN : amide:sc= -3.42! C(o=-3.4!,f=-5.9!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 167:sc= -0.0261 (180deg=-0.266) USER MOD Single : A 28 THR OG1 : rot -65:sc= 1.07 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 11.309 -1.230 -0.187 1.00 0.00 N ATOM 2 CA ARG A 1 10.335 -1.392 0.913 1.00 0.00 C ATOM 3 C ARG A 1 8.931 -1.083 0.427 1.00 0.00 C ATOM 4 O ARG A 1 8.646 0.028 -0.027 1.00 0.00 O ATOM 5 CB ARG A 1 10.704 -0.495 2.096 1.00 0.00 C ATOM 6 CG ARG A 1 9.661 -0.470 3.206 1.00 0.00 C ATOM 7 CD ARG A 1 10.203 0.182 4.467 1.00 0.00 C ATOM 8 NE ARG A 1 11.269 -0.613 5.080 1.00 0.00 N ATOM 9 CZ ARG A 1 11.985 -0.222 6.135 1.00 0.00 C ATOM 10 NH1 ARG A 1 11.759 0.961 6.696 1.00 0.00 N ATOM 11 NH2 ARG A 1 12.924 -1.017 6.630 1.00 0.00 N ATOM 0 H1 ARG A 1 12.265 -1.445 0.161 1.00 0.00 H new ATOM 0 H2 ARG A 1 11.069 -1.880 -0.962 1.00 0.00 H new ATOM 0 H3 ARG A 1 11.280 -0.250 -0.535 1.00 0.00 H new ATOM 0 HA ARG A 1 10.364 -2.429 1.248 1.00 0.00 H new ATOM 0 HB2 ARG A 1 11.653 -0.832 2.512 1.00 0.00 H new ATOM 0 HB3 ARG A 1 10.858 0.521 1.734 1.00 0.00 H new ATOM 0 HG2 ARG A 1 8.779 0.072 2.865 1.00 0.00 H new ATOM 0 HG3 ARG A 1 9.342 -1.488 3.430 1.00 0.00 H new ATOM 0 HD2 ARG A 1 10.583 1.175 4.227 1.00 0.00 H new ATOM 0 HD3 ARG A 1 9.392 0.316 5.183 1.00 0.00 H new ATOM 0 HE ARG A 1 11.477 -1.525 4.674 1.00 0.00 H new ATOM 0 HH11 ARG A 1 11.036 1.574 6.320 1.00 0.00 H new ATOM 0 HH12 ARG A 1 12.309 1.256 7.503 1.00 0.00 H new ATOM 0 HH21 ARG A 1 13.098 -1.927 6.204 1.00 0.00 H new ATOM 0 HH22 ARG A 1 13.472 -0.718 7.437 1.00 0.00 H new ATOM 27 N CYS A 2 8.062 -2.070 0.522 1.00 0.00 N ATOM 28 CA CYS A 2 6.691 -1.924 0.071 1.00 0.00 C ATOM 29 C CYS A 2 5.732 -2.276 1.197 1.00 0.00 C ATOM 30 O CYS A 2 6.103 -2.953 2.155 1.00 0.00 O ATOM 31 CB CYS A 2 6.427 -2.821 -1.143 1.00 0.00 C ATOM 32 SG CYS A 2 6.371 -4.606 -0.773 1.00 0.00 S ATOM 0 H CYS A 2 8.282 -2.987 0.910 1.00 0.00 H new ATOM 0 HA CYS A 2 6.530 -0.887 -0.222 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.480 -2.528 -1.595 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.204 -2.642 -1.886 1.00 0.00 H new ATOM 37 N LEU A 3 4.507 -1.798 1.081 1.00 0.00 N ATOM 38 CA LEU A 3 3.478 -2.074 2.065 1.00 0.00 C ATOM 39 C LEU A 3 2.779 -3.386 1.741 1.00 0.00 C ATOM 40 O LEU A 3 2.495 -3.669 0.577 1.00 0.00 O ATOM 41 CB LEU A 3 2.470 -0.931 2.072 1.00 0.00 C ATOM 42 CG LEU A 3 3.031 0.431 2.483 1.00 0.00 C ATOM 43 CD1 LEU A 3 1.965 1.505 2.361 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.578 0.382 3.899 1.00 0.00 C ATOM 0 H LEU A 3 4.199 -1.211 0.306 1.00 0.00 H new ATOM 0 HA LEU A 3 3.935 -2.161 3.051 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.039 -0.842 1.075 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.656 -1.190 2.749 1.00 0.00 H new ATOM 0 HG LEU A 3 3.850 0.680 1.809 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.382 2.467 2.658 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.622 1.561 1.328 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.124 1.259 3.010 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.972 1.361 4.171 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.779 0.108 4.588 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.376 -0.359 3.955 1.00 0.00 H new ATOM 56 N HIS A 4 2.511 -4.186 2.760 1.00 0.00 N ATOM 57 CA HIS A 4 1.892 -5.489 2.553 1.00 0.00 C ATOM 58 C HIS A 4 0.371 -5.386 2.642 1.00 0.00 C ATOM 59 O HIS A 4 -0.171 -4.303 2.872 1.00 0.00 O ATOM 60 CB HIS A 4 2.426 -6.521 3.565 1.00 0.00 C ATOM 61 CG HIS A 4 1.803 -6.468 4.933 1.00 0.00 C ATOM 62 ND1 HIS A 4 1.328 -7.588 5.585 1.00 0.00 N ATOM 63 CD2 HIS A 4 1.590 -5.431 5.776 1.00 0.00 C ATOM 64 CE1 HIS A 4 0.851 -7.241 6.764 1.00 0.00 C ATOM 65 NE2 HIS A 4 0.998 -5.938 6.906 1.00 0.00 N ATOM 0 H HIS A 4 2.710 -3.960 3.734 1.00 0.00 H new ATOM 0 HA HIS A 4 2.155 -5.830 1.552 1.00 0.00 H new ATOM 0 HB2 HIS A 4 2.274 -7.519 3.154 1.00 0.00 H new ATOM 0 HB3 HIS A 4 3.502 -6.379 3.669 1.00 0.00 H new ATOM 0 HD2 HIS A 4 1.840 -4.396 5.594 1.00 0.00 H new ATOM 0 HE1 HIS A 4 0.414 -7.910 7.490 1.00 0.00 H new ATOM 0 HE2 HIS A 4 0.717 -5.395 7.723 1.00 0.00 H new ATOM 74 N ALA A 5 -0.303 -6.514 2.465 1.00 0.00 N ATOM 75 CA ALA A 5 -1.752 -6.567 2.548 1.00 0.00 C ATOM 76 C ALA A 5 -2.236 -6.101 3.910 1.00 0.00 C ATOM 77 O ALA A 5 -1.862 -6.650 4.947 1.00 0.00 O ATOM 78 CB ALA A 5 -2.253 -7.974 2.265 1.00 0.00 C ATOM 0 H ALA A 5 0.138 -7.411 2.261 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.156 -5.894 1.792 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -3.341 -7.993 2.332 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.946 -8.275 1.263 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.832 -8.664 2.996 1.00 0.00 H new ATOM 84 N GLY A 6 -3.046 -5.066 3.895 1.00 0.00 N ATOM 85 CA GLY A 6 -3.619 -4.550 5.116 1.00 0.00 C ATOM 86 C GLY A 6 -2.889 -3.327 5.616 1.00 0.00 C ATOM 87 O GLY A 6 -2.942 -3.007 6.802 1.00 0.00 O ATOM 0 H GLY A 6 -3.322 -4.566 3.050 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.667 -4.302 4.947 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.594 -5.324 5.883 1.00 0.00 H new ATOM 91 N ALA A 7 -2.184 -2.650 4.721 1.00 0.00 N ATOM 92 CA ALA A 7 -1.499 -1.414 5.087 1.00 0.00 C ATOM 93 C ALA A 7 -2.306 -0.213 4.620 1.00 0.00 C ATOM 94 O ALA A 7 -2.705 -0.153 3.468 1.00 0.00 O ATOM 95 CB ALA A 7 -0.103 -1.385 4.490 1.00 0.00 C ATOM 0 H ALA A 7 -2.070 -2.929 3.747 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.407 -1.371 6.172 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.394 -0.457 4.772 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.471 -2.233 4.865 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.171 -1.445 3.404 1.00 0.00 H new ATOM 101 N ALA A 8 -2.556 0.736 5.506 1.00 0.00 N ATOM 102 CA ALA A 8 -3.381 1.882 5.154 1.00 0.00 C ATOM 103 C ALA A 8 -2.706 2.754 4.108 1.00 0.00 C ATOM 104 O ALA A 8 -1.614 3.276 4.326 1.00 0.00 O ATOM 105 CB ALA A 8 -3.729 2.708 6.378 1.00 0.00 C ATOM 0 H ALA A 8 -2.205 0.738 6.464 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.305 1.491 4.728 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -4.346 3.556 6.081 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.278 2.091 7.089 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.813 3.071 6.844 1.00 0.00 H new ATOM 111 N CYS A 9 -3.363 2.898 2.970 1.00 0.00 N ATOM 112 CA CYS A 9 -2.854 3.742 1.895 1.00 0.00 C ATOM 113 C CYS A 9 -4.013 4.411 1.157 1.00 0.00 C ATOM 114 O CYS A 9 -5.147 4.375 1.628 1.00 0.00 O ATOM 115 CB CYS A 9 -2.004 2.919 0.924 1.00 0.00 C ATOM 116 SG CYS A 9 -2.957 1.819 -0.169 1.00 0.00 S ATOM 0 H CYS A 9 -4.252 2.442 2.763 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.223 4.517 2.329 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.416 3.600 0.309 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.299 2.318 1.498 1.00 0.00 H new ATOM 121 N SER A 10 -3.724 5.033 0.009 1.00 0.00 N ATOM 122 CA SER A 10 -4.742 5.723 -0.795 1.00 0.00 C ATOM 123 C SER A 10 -5.236 6.978 -0.076 1.00 0.00 C ATOM 124 O SER A 10 -6.251 7.572 -0.440 1.00 0.00 O ATOM 125 CB SER A 10 -5.918 4.790 -1.102 1.00 0.00 C ATOM 126 OG SER A 10 -5.457 3.537 -1.577 1.00 0.00 O ATOM 0 H SER A 10 -2.785 5.073 -0.388 1.00 0.00 H new ATOM 0 HA SER A 10 -4.283 6.020 -1.738 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.517 4.645 -0.203 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.568 5.250 -1.847 1.00 0.00 H new ATOM 0 HG SER A 10 -4.997 3.062 -0.854 1.00 0.00 H new ATOM 132 N GLY A 11 -4.499 7.365 0.949 1.00 0.00 N ATOM 133 CA GLY A 11 -4.836 8.533 1.738 1.00 0.00 C ATOM 134 C GLY A 11 -4.005 9.736 1.341 1.00 0.00 C ATOM 135 O GLY A 11 -3.398 9.731 0.265 1.00 0.00 O ATOM 0 H GLY A 11 -3.655 6.881 1.256 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.894 8.764 1.613 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.680 8.316 2.795 1.00 0.00 H new ATOM 139 N PRO A 12 -3.999 10.802 2.167 1.00 0.00 N ATOM 140 CA PRO A 12 -3.154 11.979 1.951 1.00 0.00 C ATOM 141 C PRO A 12 -1.723 11.599 1.591 1.00 0.00 C ATOM 142 O PRO A 12 -1.266 10.517 1.971 1.00 0.00 O ATOM 143 CB PRO A 12 -3.189 12.694 3.300 1.00 0.00 C ATOM 144 CG PRO A 12 -4.499 12.316 3.896 1.00 0.00 C ATOM 145 CD PRO A 12 -4.823 10.938 3.379 1.00 0.00 C ATOM 0 HA PRO A 12 -3.509 12.590 1.121 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.360 12.381 3.935 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.107 13.774 3.178 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.445 12.319 4.985 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.274 13.029 3.613 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.580 10.170 4.114 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.884 10.838 3.152 1.00 0.00 H new ATOM 153 N ILE A 13 -1.040 12.516 0.899 1.00 0.00 N ATOM 154 CA ILE A 13 0.280 12.278 0.283 1.00 0.00 C ATOM 155 C ILE A 13 1.032 11.083 0.884 1.00 0.00 C ATOM 156 O ILE A 13 1.615 11.152 1.972 1.00 0.00 O ATOM 157 CB ILE A 13 1.166 13.547 0.327 1.00 0.00 C ATOM 158 CG1 ILE A 13 2.548 13.255 -0.271 1.00 0.00 C ATOM 159 CG2 ILE A 13 1.285 14.078 1.746 1.00 0.00 C ATOM 160 CD1 ILE A 13 3.464 14.459 -0.306 1.00 0.00 C ATOM 0 H ILE A 13 -1.390 13.462 0.746 1.00 0.00 H new ATOM 0 HA ILE A 13 0.071 12.027 -0.757 1.00 0.00 H new ATOM 0 HB ILE A 13 0.690 14.320 -0.276 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.025 12.464 0.308 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.422 12.876 -1.285 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.912 14.969 1.750 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.294 14.330 2.124 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.734 13.316 2.383 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.422 14.175 -0.742 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.010 15.245 -0.910 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.621 14.826 0.708 1.00 0.00 H new ATOM 172 N GLN A 14 0.973 9.975 0.166 1.00 0.00 N ATOM 173 CA GLN A 14 1.592 8.736 0.593 1.00 0.00 C ATOM 174 C GLN A 14 2.444 8.175 -0.520 1.00 0.00 C ATOM 175 O GLN A 14 1.950 7.460 -1.394 1.00 0.00 O ATOM 176 CB GLN A 14 0.521 7.714 1.000 1.00 0.00 C ATOM 177 CG GLN A 14 1.048 6.291 1.177 1.00 0.00 C ATOM 178 CD GLN A 14 0.461 5.315 0.163 1.00 0.00 C ATOM 179 OE1 GLN A 14 -0.683 5.467 -0.277 1.00 0.00 O ATOM 180 NE2 GLN A 14 1.239 4.311 -0.214 1.00 0.00 N ATOM 0 H GLN A 14 0.493 9.911 -0.732 1.00 0.00 H new ATOM 0 HA GLN A 14 2.224 8.942 1.457 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.062 8.038 1.934 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.264 7.707 0.244 1.00 0.00 H new ATOM 0 HG2 GLN A 14 2.134 6.296 1.084 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.816 5.945 2.184 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.178 4.221 0.173 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.899 3.629 -0.891 1.00 0.00 H new ATOM 189 N LYS A 15 3.712 8.531 -0.542 1.00 0.00 N ATOM 190 CA LYS A 15 4.591 7.872 -1.471 1.00 0.00 C ATOM 191 C LYS A 15 5.249 6.696 -0.771 1.00 0.00 C ATOM 192 O LYS A 15 6.247 6.853 -0.067 1.00 0.00 O ATOM 193 CB LYS A 15 5.645 8.857 -1.976 1.00 0.00 C ATOM 194 CG LYS A 15 5.056 10.074 -2.668 1.00 0.00 C ATOM 195 CD LYS A 15 6.128 11.101 -2.987 1.00 0.00 C ATOM 196 CE LYS A 15 5.539 12.353 -3.611 1.00 0.00 C ATOM 197 NZ LYS A 15 6.573 13.399 -3.819 1.00 0.00 N ATOM 0 H LYS A 15 4.140 9.244 0.049 1.00 0.00 H new ATOM 0 HA LYS A 15 4.025 7.509 -2.329 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.255 9.187 -1.135 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.310 8.341 -2.669 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.559 9.767 -3.588 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.296 10.525 -2.030 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.661 11.366 -2.074 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.859 10.665 -3.668 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.078 12.102 -4.566 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.750 12.744 -2.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.135 14.240 -4.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 6.996 13.656 -2.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.313 13.034 -4.452 1.00 0.00 H new ATOM 211 N ILE A 16 4.732 5.520 -1.086 1.00 0.00 N ATOM 212 CA ILE A 16 5.210 4.229 -0.600 1.00 0.00 C ATOM 213 C ILE A 16 4.462 3.172 -1.384 1.00 0.00 C ATOM 214 O ILE A 16 3.319 2.862 -1.054 1.00 0.00 O ATOM 215 CB ILE A 16 4.914 3.929 0.895 1.00 0.00 C ATOM 216 CG1 ILE A 16 5.386 5.039 1.832 1.00 0.00 C ATOM 217 CG2 ILE A 16 5.572 2.610 1.285 1.00 0.00 C ATOM 218 CD1 ILE A 16 5.228 4.703 3.294 1.00 0.00 C ATOM 0 H ILE A 16 3.933 5.431 -1.714 1.00 0.00 H new ATOM 0 HA ILE A 16 6.293 4.237 -0.720 1.00 0.00 H new ATOM 0 HB ILE A 16 3.831 3.865 1.003 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.435 5.253 1.628 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.827 5.949 1.614 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.366 2.397 2.334 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.172 1.807 0.666 1.00 0.00 H new ATOM 0 HG23 ILE A 16 6.649 2.682 1.134 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.583 5.537 3.899 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.176 4.518 3.513 1.00 0.00 H new ATOM 0 HD13 ILE A 16 5.810 3.811 3.527 1.00 0.00 H new ATOM 230 N PRO A 17 5.048 2.604 -2.424 1.00 0.00 N ATOM 231 CA PRO A 17 4.332 1.642 -3.238 1.00 0.00 C ATOM 232 C PRO A 17 4.113 0.344 -2.479 1.00 0.00 C ATOM 233 O PRO A 17 5.058 -0.247 -1.958 1.00 0.00 O ATOM 234 CB PRO A 17 5.247 1.431 -4.444 1.00 0.00 C ATOM 235 CG PRO A 17 6.614 1.792 -3.960 1.00 0.00 C ATOM 236 CD PRO A 17 6.432 2.819 -2.875 1.00 0.00 C ATOM 0 HA PRO A 17 3.338 1.986 -3.523 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.211 0.398 -4.791 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.946 2.059 -5.282 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.134 0.913 -3.578 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.219 2.192 -4.773 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.145 2.675 -2.063 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.578 3.831 -3.252 1.00 0.00 H new ATOM 244 N CYS A 18 2.870 -0.092 -2.391 1.00 0.00 N ATOM 245 CA CYS A 18 2.572 -1.322 -1.695 1.00 0.00 C ATOM 246 C CYS A 18 2.802 -2.488 -2.623 1.00 0.00 C ATOM 247 O CYS A 18 2.671 -2.351 -3.842 1.00 0.00 O ATOM 248 CB CYS A 18 1.116 -1.369 -1.241 1.00 0.00 C ATOM 249 SG CYS A 18 0.439 0.197 -0.610 1.00 0.00 S ATOM 0 H CYS A 18 2.061 0.384 -2.789 1.00 0.00 H new ATOM 0 HA CYS A 18 3.222 -1.374 -0.822 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.503 -1.697 -2.080 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.021 -2.125 -0.462 1.00 0.00 H new ATOM 254 N CYS A 19 3.149 -3.632 -2.071 1.00 0.00 N ATOM 255 CA CYS A 19 3.084 -4.836 -2.863 1.00 0.00 C ATOM 256 C CYS A 19 1.648 -5.310 -2.782 1.00 0.00 C ATOM 257 O CYS A 19 1.298 -6.209 -2.020 1.00 0.00 O ATOM 258 CB CYS A 19 4.061 -5.891 -2.329 1.00 0.00 C ATOM 259 SG CYS A 19 5.822 -5.448 -2.541 1.00 0.00 S ATOM 0 H CYS A 19 3.468 -3.751 -1.110 1.00 0.00 H new ATOM 0 HA CYS A 19 3.374 -4.655 -3.898 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.862 -6.052 -1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.871 -6.837 -2.836 1.00 0.00 H new ATOM 264 N GLY A 20 0.823 -4.635 -3.563 1.00 0.00 N ATOM 265 CA GLY A 20 -0.600 -4.837 -3.527 1.00 0.00 C ATOM 266 C GLY A 20 -1.300 -3.779 -4.347 1.00 0.00 C ATOM 267 O GLY A 20 -0.641 -2.918 -4.932 1.00 0.00 O ATOM 0 H GLY A 20 1.129 -3.933 -4.237 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.844 -5.827 -3.913 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.953 -4.801 -2.497 1.00 0.00 H new ATOM 271 N THR A 21 -2.617 -3.818 -4.384 1.00 0.00 N ATOM 272 CA THR A 21 -3.385 -2.727 -4.956 1.00 0.00 C ATOM 273 C THR A 21 -3.869 -1.805 -3.834 1.00 0.00 C ATOM 274 O THR A 21 -4.391 -2.278 -2.827 1.00 0.00 O ATOM 275 CB THR A 21 -4.597 -3.265 -5.740 1.00 0.00 C ATOM 276 OG1 THR A 21 -4.175 -4.307 -6.630 1.00 0.00 O ATOM 277 CG2 THR A 21 -5.267 -2.156 -6.535 1.00 0.00 C ATOM 0 H THR A 21 -3.178 -4.591 -4.026 1.00 0.00 H new ATOM 0 HA THR A 21 -2.747 -2.172 -5.644 1.00 0.00 H new ATOM 0 HB THR A 21 -5.318 -3.661 -5.025 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.949 -4.648 -7.125 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.119 -2.562 -7.079 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.609 -1.376 -5.855 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.553 -1.733 -7.242 1.00 0.00 H new ATOM 285 N CYS A 22 -3.676 -0.503 -3.982 1.00 0.00 N ATOM 286 CA CYS A 22 -4.119 0.441 -2.972 1.00 0.00 C ATOM 287 C CYS A 22 -5.634 0.604 -3.028 1.00 0.00 C ATOM 288 O CYS A 22 -6.168 1.277 -3.910 1.00 0.00 O ATOM 289 CB CYS A 22 -3.409 1.779 -3.162 1.00 0.00 C ATOM 290 SG CYS A 22 -2.064 2.071 -1.975 1.00 0.00 S ATOM 0 H CYS A 22 -3.217 -0.079 -4.789 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.862 0.057 -1.985 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.005 1.825 -4.173 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.140 2.583 -3.074 1.00 0.00 H new ATOM 295 N SER A 23 -6.319 -0.036 -2.089 1.00 0.00 N ATOM 296 CA SER A 23 -7.769 -0.075 -2.084 1.00 0.00 C ATOM 297 C SER A 23 -8.324 0.428 -0.752 1.00 0.00 C ATOM 298 O SER A 23 -8.066 -0.169 0.289 1.00 0.00 O ATOM 299 CB SER A 23 -8.242 -1.512 -2.333 1.00 0.00 C ATOM 300 OG SER A 23 -9.640 -1.570 -2.556 1.00 0.00 O ATOM 0 H SER A 23 -5.885 -0.539 -1.315 1.00 0.00 H new ATOM 0 HA SER A 23 -8.137 0.577 -2.876 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.718 -1.924 -3.196 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.984 -2.134 -1.476 1.00 0.00 H new ATOM 0 HG SER A 23 -9.908 -2.499 -2.713 1.00 0.00 H new ATOM 306 N ARG A 24 -9.070 1.536 -0.809 1.00 0.00 N ATOM 307 CA ARG A 24 -9.806 2.100 0.339 1.00 0.00 C ATOM 308 C ARG A 24 -9.014 2.045 1.654 1.00 0.00 C ATOM 309 O ARG A 24 -9.480 1.489 2.650 1.00 0.00 O ATOM 310 CB ARG A 24 -11.174 1.405 0.500 1.00 0.00 C ATOM 311 CG ARG A 24 -11.091 -0.090 0.777 1.00 0.00 C ATOM 312 CD ARG A 24 -12.459 -0.726 0.928 1.00 0.00 C ATOM 313 NE ARG A 24 -13.190 -0.780 -0.339 1.00 0.00 N ATOM 314 CZ ARG A 24 -13.802 -1.875 -0.798 1.00 0.00 C ATOM 315 NH1 ARG A 24 -13.784 -2.999 -0.090 1.00 0.00 N ATOM 316 NH2 ARG A 24 -14.439 -1.843 -1.962 1.00 0.00 N ATOM 0 H ARG A 24 -9.184 2.078 -1.665 1.00 0.00 H new ATOM 0 HA ARG A 24 -9.961 3.156 0.117 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.717 1.884 1.315 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.757 1.562 -0.408 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.554 -0.578 -0.036 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.513 -0.257 1.686 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.346 -1.736 1.323 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.041 -0.162 1.657 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.235 0.068 -0.904 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.301 -3.028 0.808 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.253 -3.833 -0.445 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.462 -0.981 -2.507 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.906 -2.680 -2.311 1.00 0.00 H new ATOM 330 N ARG A 25 -7.822 2.640 1.652 1.00 0.00 N ATOM 331 CA ARG A 25 -6.968 2.696 2.837 1.00 0.00 C ATOM 332 C ARG A 25 -6.398 1.339 3.221 1.00 0.00 C ATOM 333 O ARG A 25 -6.078 1.108 4.383 1.00 0.00 O ATOM 334 CB ARG A 25 -7.686 3.332 4.034 1.00 0.00 C ATOM 335 CG ARG A 25 -7.608 4.847 4.040 1.00 0.00 C ATOM 336 CD ARG A 25 -8.266 5.440 5.275 1.00 0.00 C ATOM 337 NE ARG A 25 -9.699 5.153 5.339 1.00 0.00 N ATOM 338 CZ ARG A 25 -10.558 5.849 6.080 1.00 0.00 C ATOM 339 NH1 ARG A 25 -10.132 6.881 6.799 1.00 0.00 N ATOM 340 NH2 ARG A 25 -11.842 5.519 6.098 1.00 0.00 N ATOM 0 H ARG A 25 -7.422 3.095 0.832 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.129 3.335 2.562 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.733 3.028 4.025 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.251 2.948 4.957 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.564 5.158 4.000 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.092 5.240 3.146 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.780 5.045 6.167 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.114 6.519 5.281 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.060 4.376 4.785 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.146 7.141 6.784 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.791 7.414 7.367 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.174 4.730 5.543 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.498 6.054 6.667 1.00 0.00 H new ATOM 354 N LYS A 26 -6.270 0.439 2.258 1.00 0.00 N ATOM 355 CA LYS A 26 -5.527 -0.794 2.481 1.00 0.00 C ATOM 356 C LYS A 26 -4.760 -1.191 1.232 1.00 0.00 C ATOM 357 O LYS A 26 -5.304 -1.198 0.129 1.00 0.00 O ATOM 358 CB LYS A 26 -6.423 -1.974 2.866 1.00 0.00 C ATOM 359 CG LYS A 26 -7.598 -1.644 3.773 1.00 0.00 C ATOM 360 CD LYS A 26 -8.903 -1.612 2.993 1.00 0.00 C ATOM 361 CE LYS A 26 -9.266 -2.982 2.428 1.00 0.00 C ATOM 362 NZ LYS A 26 -9.416 -4.006 3.495 1.00 0.00 N ATOM 0 H LYS A 26 -6.666 0.536 1.323 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.852 -0.581 3.310 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.809 -2.426 1.952 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.808 -2.727 3.359 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.665 -2.385 4.569 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.433 -0.678 4.250 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.705 -1.264 3.643 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.820 -0.894 2.177 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.197 -2.906 1.865 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.495 -3.300 1.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.871 -4.854 3.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.479 -4.258 3.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.003 -3.623 4.263 1.00 0.00 H new ATOM 376 N CYS A 27 -3.499 -1.508 1.411 1.00 0.00 N ATOM 377 CA CYS A 27 -2.723 -2.142 0.382 1.00 0.00 C ATOM 378 C CYS A 27 -3.146 -3.595 0.331 1.00 0.00 C ATOM 379 O CYS A 27 -3.174 -4.254 1.369 1.00 0.00 O ATOM 380 CB CYS A 27 -1.235 -2.042 0.703 1.00 0.00 C ATOM 381 SG CYS A 27 -0.641 -0.344 1.030 1.00 0.00 S ATOM 0 H CYS A 27 -2.986 -1.332 2.275 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.891 -1.655 -0.579 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.022 -2.662 1.574 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.668 -2.457 -0.130 1.00 0.00 H new ATOM 386 N THR A 28 -3.505 -4.077 -0.845 1.00 0.00 N ATOM 387 CA THR A 28 -4.052 -5.419 -0.980 1.00 0.00 C ATOM 388 C THR A 28 -3.149 -6.295 -1.848 1.00 0.00 C ATOM 389 O THR A 28 -3.273 -6.239 -3.090 1.00 0.00 O ATOM 390 CB THR A 28 -5.485 -5.382 -1.567 1.00 0.00 C ATOM 391 OG1 THR A 28 -5.513 -4.622 -2.783 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.466 -4.768 -0.577 1.00 0.00 C ATOM 393 OXT THR A 28 -2.308 -7.026 -1.287 1.00 0.00 O ATOM 0 H THR A 28 -3.428 -3.561 -1.721 1.00 0.00 H new ATOM 0 HA THR A 28 -4.100 -5.855 0.018 1.00 0.00 H new ATOM 0 HB THR A 28 -5.781 -6.411 -1.772 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.293 -3.687 -2.589 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.464 -4.754 -1.015 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.479 -5.361 0.338 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.158 -3.749 -0.344 1.00 0.00 H new TER 401 THR A 28