USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 200 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 THR OG1 : rot 53:sc= 0.368 USER MOD Set 1.2: A 12 ASN :FLIP amide:sc= 0.32 F(o=-0.17,f=0.69) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 HIS : +bothHN:sc= 0.064 K(o=0.064,f=-9.4!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -177:sc= 0.315 (180deg=0.237) USER MOD Single : A 32 SER OG : rot -51:sc= 0.0985 USER MOD Single : A 33 ASN : amide:sc= 1.08 K(o=1.1,f=0) USER MOD Single : A 34 SER OG : rot -7:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 85 N CYS A 7 -10.684 1.843 -1.071 1.00 0.00 N ATOM 86 CA CYS A 7 -9.323 1.604 -0.626 1.00 0.00 C ATOM 87 C CYS A 7 -8.574 0.784 -1.658 1.00 0.00 C ATOM 88 O CYS A 7 -9.162 -0.043 -2.357 1.00 0.00 O ATOM 89 CB CYS A 7 -9.292 0.838 0.690 1.00 0.00 C ATOM 90 SG CYS A 7 -10.083 1.667 2.100 1.00 0.00 S ATOM 0 HA CYS A 7 -8.854 2.578 -0.489 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -9.777 -0.126 0.540 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.252 0.635 0.947 1.00 0.00 H new ATOM 95 N VAL A 8 -7.281 1.008 -1.744 1.00 0.00 N ATOM 96 CA VAL A 8 -6.428 0.181 -2.570 1.00 0.00 C ATOM 97 C VAL A 8 -5.997 -1.046 -1.770 1.00 0.00 C ATOM 98 O VAL A 8 -5.544 -0.933 -0.627 1.00 0.00 O ATOM 99 CB VAL A 8 -5.213 0.973 -3.110 1.00 0.00 C ATOM 100 CG1 VAL A 8 -4.502 1.720 -1.999 1.00 0.00 C ATOM 101 CG2 VAL A 8 -4.245 0.057 -3.843 1.00 0.00 C ATOM 0 H VAL A 8 -6.796 1.758 -1.251 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.989 -0.147 -3.445 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.592 1.708 -3.820 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.654 2.266 -2.412 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -5.193 2.422 -1.533 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.147 1.010 -1.252 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.401 0.640 -4.212 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.884 -0.712 -3.160 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -4.755 -0.414 -4.683 1.00 0.00 H new ATOM 111 N THR A 9 -6.186 -2.215 -2.361 1.00 0.00 N ATOM 112 CA THR A 9 -6.028 -3.471 -1.651 1.00 0.00 C ATOM 113 C THR A 9 -4.577 -3.947 -1.603 1.00 0.00 C ATOM 114 O THR A 9 -3.700 -3.406 -2.284 1.00 0.00 O ATOM 115 CB THR A 9 -6.914 -4.556 -2.288 1.00 0.00 C ATOM 116 OG1 THR A 9 -6.739 -4.554 -3.712 1.00 0.00 O ATOM 117 CG2 THR A 9 -8.378 -4.315 -1.957 1.00 0.00 C ATOM 0 H THR A 9 -6.452 -2.318 -3.340 1.00 0.00 H new ATOM 0 HA THR A 9 -6.341 -3.292 -0.622 1.00 0.00 H new ATOM 0 HB THR A 9 -6.617 -5.524 -1.884 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.785 -4.622 -3.924 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.988 -5.093 -2.417 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.515 -4.338 -0.876 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.682 -3.341 -2.341 1.00 0.00 H new ATOM 125 N ARG A 10 -4.346 -4.965 -0.781 1.00 0.00 N ATOM 126 CA ARG A 10 -3.024 -5.524 -0.560 1.00 0.00 C ATOM 127 C ARG A 10 -2.403 -6.011 -1.864 1.00 0.00 C ATOM 128 O ARG A 10 -3.034 -6.734 -2.634 1.00 0.00 O ATOM 129 CB ARG A 10 -3.129 -6.672 0.448 1.00 0.00 C ATOM 130 CG ARG A 10 -1.808 -7.359 0.757 1.00 0.00 C ATOM 131 CD ARG A 10 -1.984 -8.432 1.829 1.00 0.00 C ATOM 132 NE ARG A 10 -2.913 -9.485 1.406 1.00 0.00 N ATOM 133 CZ ARG A 10 -3.437 -10.395 2.231 1.00 0.00 C ATOM 134 NH1 ARG A 10 -3.146 -10.373 3.523 1.00 0.00 N ATOM 135 NH2 ARG A 10 -4.266 -11.321 1.763 1.00 0.00 N ATOM 0 H ARG A 10 -5.081 -5.427 -0.246 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.373 -4.745 -0.162 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.550 -6.287 1.377 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.829 -7.414 0.064 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.408 -7.810 -0.151 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.080 -6.620 1.093 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.015 -8.875 2.061 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.352 -7.971 2.746 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.175 -9.525 0.421 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.519 -9.658 3.892 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.549 -11.071 4.149 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.504 -11.338 0.771 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.665 -12.015 2.395 1.00 0.00 H new ATOM 149 N GLY A 11 -1.172 -5.591 -2.113 1.00 0.00 N ATOM 150 CA GLY A 11 -0.473 -6.014 -3.307 1.00 0.00 C ATOM 151 C GLY A 11 -0.622 -5.037 -4.456 1.00 0.00 C ATOM 152 O GLY A 11 0.096 -5.133 -5.450 1.00 0.00 O ATOM 0 H GLY A 11 -0.644 -4.963 -1.507 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.585 -6.138 -3.077 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.849 -6.990 -3.615 1.00 0.00 H new ATOM 156 N ASN A 12 -1.550 -4.096 -4.332 1.00 0.00 N ATOM 157 CA ASN A 12 -1.782 -3.122 -5.389 1.00 0.00 C ATOM 158 C ASN A 12 -0.918 -1.883 -5.197 1.00 0.00 C ATOM 159 O ASN A 12 -0.400 -1.629 -4.106 1.00 0.00 O ATOM 160 CB ASN A 12 -3.259 -2.733 -5.472 1.00 0.00 C ATOM 161 CG ASN A 12 -4.062 -3.692 -6.331 1.00 0.00 C ATOM 162 OD1 ASN A 12 -4.720 -4.655 -5.709 1.00 0.00 O flip ATOM 163 ND2 ASN A 12 -4.113 -3.545 -7.552 1.00 0.00 N flip ATOM 0 H ASN A 12 -2.151 -3.987 -3.515 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.500 -3.593 -6.331 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.682 -2.707 -4.468 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.344 -1.726 -5.880 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.591 -2.790 -7.997 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.677 -4.178 -8.119 1.00 0.00 H new ATOM 170 N PHE A 13 -0.772 -1.129 -6.279 1.00 0.00 N ATOM 171 CA PHE A 13 0.115 0.025 -6.326 1.00 0.00 C ATOM 172 C PHE A 13 -0.423 1.185 -5.489 1.00 0.00 C ATOM 173 O PHE A 13 -1.617 1.481 -5.511 1.00 0.00 O ATOM 174 CB PHE A 13 0.291 0.467 -7.785 1.00 0.00 C ATOM 175 CG PHE A 13 1.309 1.554 -7.990 1.00 0.00 C ATOM 176 CD1 PHE A 13 2.637 1.239 -8.220 1.00 0.00 C ATOM 177 CD2 PHE A 13 0.935 2.890 -7.966 1.00 0.00 C ATOM 178 CE1 PHE A 13 3.574 2.234 -8.422 1.00 0.00 C ATOM 179 CE2 PHE A 13 1.869 3.888 -8.163 1.00 0.00 C ATOM 180 CZ PHE A 13 3.190 3.560 -8.391 1.00 0.00 C ATOM 0 H PHE A 13 -1.268 -1.302 -7.153 1.00 0.00 H new ATOM 0 HA PHE A 13 1.078 -0.265 -5.904 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.578 -0.399 -8.381 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.671 0.811 -8.165 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.944 0.204 -8.242 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.098 3.152 -7.791 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.606 1.975 -8.604 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.566 4.924 -8.139 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.922 4.339 -8.545 1.00 0.00 H new ATOM 190 N CYS A 14 0.471 1.835 -4.759 1.00 0.00 N ATOM 191 CA CYS A 14 0.132 3.033 -4.007 1.00 0.00 C ATOM 192 C CYS A 14 1.074 4.171 -4.392 1.00 0.00 C ATOM 193 O CYS A 14 2.272 3.959 -4.582 1.00 0.00 O ATOM 194 CB CYS A 14 0.204 2.781 -2.495 1.00 0.00 C ATOM 195 SG CYS A 14 -0.144 4.270 -1.493 1.00 0.00 S ATOM 0 H CYS A 14 1.446 1.549 -4.672 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.893 3.310 -4.254 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.508 1.999 -2.230 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.196 2.407 -2.243 1.00 0.00 H new ATOM 200 N ALA A 15 0.522 5.370 -4.530 1.00 0.00 N ATOM 201 CA ALA A 15 1.314 6.553 -4.840 1.00 0.00 C ATOM 202 C ALA A 15 2.087 7.005 -3.602 1.00 0.00 C ATOM 203 O ALA A 15 1.766 6.555 -2.499 1.00 0.00 O ATOM 204 CB ALA A 15 0.406 7.659 -5.359 1.00 0.00 C ATOM 0 H ALA A 15 -0.477 5.549 -4.431 1.00 0.00 H new ATOM 0 HA ALA A 15 2.038 6.313 -5.619 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.003 8.542 -5.589 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.102 7.319 -6.261 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.334 7.910 -4.598 1.00 0.00 H new ATOM 210 N THR A 16 3.075 7.896 -3.776 1.00 0.00 N ATOM 211 CA THR A 16 3.973 8.299 -2.685 1.00 0.00 C ATOM 212 C THR A 16 3.232 8.487 -1.362 1.00 0.00 C ATOM 213 O THR A 16 2.338 9.321 -1.239 1.00 0.00 O ATOM 214 CB THR A 16 4.743 9.590 -3.020 1.00 0.00 C ATOM 215 OG1 THR A 16 3.857 10.583 -3.553 1.00 0.00 O ATOM 216 CG2 THR A 16 5.861 9.316 -4.010 1.00 0.00 C ATOM 0 H THR A 16 3.272 8.352 -4.667 1.00 0.00 H new ATOM 0 HA THR A 16 4.684 7.480 -2.573 1.00 0.00 H new ATOM 0 HB THR A 16 5.181 9.964 -2.095 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.363 11.397 -3.758 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.388 10.244 -4.229 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.558 8.595 -3.582 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.441 8.911 -4.931 1.00 0.00 H new ATOM 224 N PRO A 17 3.627 7.702 -0.354 1.00 0.00 N ATOM 225 CA PRO A 17 2.860 7.524 0.883 1.00 0.00 C ATOM 226 C PRO A 17 2.694 8.804 1.691 1.00 0.00 C ATOM 227 O PRO A 17 1.607 9.085 2.191 1.00 0.00 O ATOM 228 CB PRO A 17 3.684 6.495 1.677 1.00 0.00 C ATOM 229 CG PRO A 17 5.060 6.584 1.114 1.00 0.00 C ATOM 230 CD PRO A 17 4.885 6.935 -0.339 1.00 0.00 C ATOM 0 HA PRO A 17 1.840 7.209 0.665 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.678 6.723 2.743 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.276 5.491 1.564 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.646 7.343 1.632 1.00 0.00 H new ATOM 0 HG3 PRO A 17 5.591 5.639 1.227 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.721 7.526 -0.713 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.820 6.044 -0.963 1.00 0.00 H new ATOM 238 N GLU A 18 3.754 9.595 1.778 1.00 0.00 N ATOM 239 CA GLU A 18 3.794 10.718 2.708 1.00 0.00 C ATOM 240 C GLU A 18 2.768 11.800 2.367 1.00 0.00 C ATOM 241 O GLU A 18 2.232 12.450 3.261 1.00 0.00 O ATOM 242 CB GLU A 18 5.199 11.324 2.748 1.00 0.00 C ATOM 243 CG GLU A 18 5.400 12.331 3.870 1.00 0.00 C ATOM 244 CD GLU A 18 5.208 11.720 5.241 1.00 0.00 C ATOM 245 OE1 GLU A 18 6.171 11.126 5.772 1.00 0.00 O ATOM 246 OE2 GLU A 18 4.094 11.821 5.796 1.00 0.00 O ATOM 0 H GLU A 18 4.598 9.481 1.217 1.00 0.00 H new ATOM 0 HA GLU A 18 3.535 10.325 3.691 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.928 10.521 2.858 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.402 11.811 1.794 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.403 12.751 3.801 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.699 13.156 3.743 1.00 0.00 H new ATOM 253 N VAL A 19 2.472 11.987 1.088 1.00 0.00 N ATOM 254 CA VAL A 19 1.630 13.109 0.679 1.00 0.00 C ATOM 255 C VAL A 19 0.146 12.876 0.981 1.00 0.00 C ATOM 256 O VAL A 19 -0.633 13.827 1.012 1.00 0.00 O ATOM 257 CB VAL A 19 1.799 13.454 -0.817 1.00 0.00 C ATOM 258 CG1 VAL A 19 3.228 13.890 -1.117 1.00 0.00 C ATOM 259 CG2 VAL A 19 1.407 12.278 -1.693 1.00 0.00 C ATOM 0 H VAL A 19 2.794 11.390 0.326 1.00 0.00 H new ATOM 0 HA VAL A 19 1.973 13.954 1.276 1.00 0.00 H new ATOM 0 HB VAL A 19 1.133 14.286 -1.044 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.321 14.127 -2.177 1.00 0.00 H new ATOM 0 HG12 VAL A 19 3.471 14.772 -0.525 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.915 13.083 -0.864 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.535 12.547 -2.742 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.040 11.422 -1.458 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.364 12.019 -1.510 1.00 0.00 H new ATOM 269 N HIS A 20 -0.257 11.626 1.200 1.00 0.00 N ATOM 270 CA HIS A 20 -1.668 11.348 1.485 1.00 0.00 C ATOM 271 C HIS A 20 -1.852 10.537 2.772 1.00 0.00 C ATOM 272 O HIS A 20 -2.824 10.728 3.494 1.00 0.00 O ATOM 273 CB HIS A 20 -2.325 10.622 0.294 1.00 0.00 C ATOM 274 CG HIS A 20 -1.615 9.372 -0.145 1.00 0.00 C ATOM 275 ND1 HIS A 20 -2.013 8.107 0.225 1.00 0.00 N ATOM 276 CD2 HIS A 20 -0.524 9.199 -0.924 1.00 0.00 C ATOM 277 CE1 HIS A 20 -1.197 7.215 -0.304 1.00 0.00 C ATOM 278 NE2 HIS A 20 -0.285 7.852 -1.005 1.00 0.00 N ATOM 0 H HIS A 20 0.352 10.808 1.187 1.00 0.00 H new ATOM 0 HA HIS A 20 -2.161 12.308 1.635 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.350 10.367 0.562 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.378 11.310 -0.550 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.815 7.892 0.817 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.054 9.980 -1.396 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.266 6.144 -0.182 1.00 0.00 H new ATOM 0 HE2 HIS A 20 0.476 7.415 -1.524 1.00 0.00 H new ATOM 287 N GLY A 21 -0.881 9.680 3.064 1.00 0.00 N ATOM 288 CA GLY A 21 -0.890 8.816 4.248 1.00 0.00 C ATOM 289 C GLY A 21 -2.042 7.807 4.320 1.00 0.00 C ATOM 290 O GLY A 21 -1.844 6.681 4.774 1.00 0.00 O ATOM 0 H GLY A 21 -0.053 9.561 2.481 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.052 8.269 4.284 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.926 9.447 5.136 1.00 0.00 H new ATOM 294 N ASP A 22 -3.229 8.189 3.872 1.00 0.00 N ATOM 295 CA ASP A 22 -4.352 7.262 3.767 1.00 0.00 C ATOM 296 C ASP A 22 -4.531 6.823 2.325 1.00 0.00 C ATOM 297 O ASP A 22 -4.291 7.617 1.416 1.00 0.00 O ATOM 298 CB ASP A 22 -5.648 7.899 4.287 1.00 0.00 C ATOM 299 CG ASP A 22 -6.168 9.001 3.387 1.00 0.00 C ATOM 300 OD1 ASP A 22 -5.657 10.134 3.474 1.00 0.00 O ATOM 301 OD2 ASP A 22 -7.091 8.741 2.586 1.00 0.00 O ATOM 0 H ASP A 22 -3.442 9.141 3.573 1.00 0.00 H new ATOM 0 HA ASP A 22 -4.131 6.391 4.384 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -6.412 7.127 4.386 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.473 8.304 5.284 1.00 0.00 H new ATOM 306 N TRP A 23 -4.944 5.573 2.126 1.00 0.00 N ATOM 307 CA TRP A 23 -5.234 5.033 0.793 1.00 0.00 C ATOM 308 C TRP A 23 -5.531 3.542 0.877 1.00 0.00 C ATOM 309 O TRP A 23 -6.553 3.069 0.372 1.00 0.00 O ATOM 310 CB TRP A 23 -4.076 5.278 -0.181 1.00 0.00 C ATOM 311 CG TRP A 23 -4.469 6.117 -1.362 1.00 0.00 C ATOM 312 CD1 TRP A 23 -5.338 7.170 -1.363 1.00 0.00 C ATOM 313 CD2 TRP A 23 -4.005 5.983 -2.708 1.00 0.00 C ATOM 314 NE1 TRP A 23 -5.445 7.693 -2.626 1.00 0.00 N ATOM 315 CE2 TRP A 23 -4.636 6.983 -3.470 1.00 0.00 C ATOM 316 CE3 TRP A 23 -3.118 5.115 -3.345 1.00 0.00 C ATOM 317 CZ2 TRP A 23 -4.410 7.136 -4.835 1.00 0.00 C ATOM 318 CZ3 TRP A 23 -2.892 5.268 -4.699 1.00 0.00 C ATOM 319 CH2 TRP A 23 -3.536 6.272 -5.431 1.00 0.00 C ATOM 0 H TRP A 23 -5.088 4.904 2.882 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.112 5.556 0.413 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.260 5.768 0.350 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.697 4.319 -0.534 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.865 7.538 -0.495 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -6.032 8.483 -2.893 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.617 4.337 -2.789 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.907 7.909 -5.402 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.207 4.601 -5.201 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.338 6.366 -6.489 1.00 0.00 H new ATOM 330 N CYS A 24 -4.633 2.804 1.510 1.00 0.00 N ATOM 331 CA CYS A 24 -4.814 1.375 1.686 1.00 0.00 C ATOM 332 C CYS A 24 -5.790 1.122 2.827 1.00 0.00 C ATOM 333 O CYS A 24 -5.837 1.886 3.790 1.00 0.00 O ATOM 334 CB CYS A 24 -3.480 0.705 2.000 1.00 0.00 C ATOM 335 SG CYS A 24 -2.064 1.305 1.022 1.00 0.00 S ATOM 0 H CYS A 24 -3.771 3.173 1.910 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.211 0.955 0.762 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.259 0.850 3.057 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.584 -0.368 1.840 1.00 0.00 H new ATOM 340 N CYS A 25 -6.565 0.056 2.724 1.00 0.00 N ATOM 341 CA CYS A 25 -7.529 -0.271 3.770 1.00 0.00 C ATOM 342 C CYS A 25 -6.917 -1.225 4.783 1.00 0.00 C ATOM 343 O CYS A 25 -5.846 -1.789 4.552 1.00 0.00 O ATOM 344 CB CYS A 25 -8.805 -0.878 3.182 1.00 0.00 C ATOM 345 SG CYS A 25 -10.302 0.144 3.424 1.00 0.00 S ATOM 0 H CYS A 25 -6.550 -0.594 1.938 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.795 0.658 4.274 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -8.658 -1.040 2.114 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.970 -1.856 3.633 1.00 0.00 H new ATOM 350 N GLY A 26 -7.602 -1.393 5.903 1.00 0.00 N ATOM 351 CA GLY A 26 -7.117 -2.260 6.953 1.00 0.00 C ATOM 352 C GLY A 26 -5.846 -1.734 7.584 1.00 0.00 C ATOM 353 O GLY A 26 -5.709 -0.530 7.814 1.00 0.00 O ATOM 0 H GLY A 26 -8.493 -0.939 6.104 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.885 -2.365 7.719 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.934 -3.255 6.546 1.00 0.00 H new ATOM 357 N SER A 27 -4.910 -2.628 7.855 1.00 0.00 N ATOM 358 CA SER A 27 -3.647 -2.245 8.466 1.00 0.00 C ATOM 359 C SER A 27 -2.541 -2.157 7.417 1.00 0.00 C ATOM 360 O SER A 27 -1.353 -2.175 7.744 1.00 0.00 O ATOM 361 CB SER A 27 -3.266 -3.254 9.549 1.00 0.00 C ATOM 362 OG SER A 27 -4.330 -3.440 10.470 1.00 0.00 O ATOM 0 H SER A 27 -5.000 -3.625 7.662 1.00 0.00 H new ATOM 0 HA SER A 27 -3.767 -1.261 8.919 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.009 -4.208 9.088 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.379 -2.907 10.079 1.00 0.00 H new ATOM 0 HG SER A 27 -4.062 -4.091 11.152 1.00 0.00 H new ATOM 368 N LEU A 28 -2.942 -2.050 6.157 1.00 0.00 N ATOM 369 CA LEU A 28 -1.998 -2.001 5.049 1.00 0.00 C ATOM 370 C LEU A 28 -1.161 -0.728 5.080 1.00 0.00 C ATOM 371 O LEU A 28 -1.596 0.315 5.575 1.00 0.00 O ATOM 372 CB LEU A 28 -2.737 -2.086 3.714 1.00 0.00 C ATOM 373 CG LEU A 28 -2.967 -3.491 3.140 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.370 -4.490 4.210 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.041 -3.429 2.067 1.00 0.00 C ATOM 0 H LEU A 28 -3.921 -1.995 5.876 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.330 -2.856 5.155 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.707 -1.604 3.831 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.179 -1.506 2.979 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.024 -3.833 2.713 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.521 -5.469 3.755 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.583 -4.556 4.961 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.296 -4.163 4.683 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.205 -4.426 1.659 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.969 -3.058 2.502 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.720 -2.759 1.270 1.00 0.00 H new ATOM 387 N LYS A 29 0.045 -0.837 4.556 1.00 0.00 N ATOM 388 CA LYS A 29 0.968 0.281 4.478 1.00 0.00 C ATOM 389 C LYS A 29 1.423 0.480 3.040 1.00 0.00 C ATOM 390 O LYS A 29 1.711 -0.493 2.345 1.00 0.00 O ATOM 391 CB LYS A 29 2.191 0.000 5.352 1.00 0.00 C ATOM 392 CG LYS A 29 1.846 -0.448 6.761 1.00 0.00 C ATOM 393 CD LYS A 29 3.083 -0.879 7.537 1.00 0.00 C ATOM 394 CE LYS A 29 3.770 -2.077 6.891 1.00 0.00 C ATOM 395 NZ LYS A 29 2.849 -3.237 6.729 1.00 0.00 N ATOM 0 H LYS A 29 0.414 -1.706 4.171 1.00 0.00 H new ATOM 0 HA LYS A 29 0.462 1.181 4.828 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.798 -0.769 4.875 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.802 0.901 5.406 1.00 0.00 H new ATOM 0 HG2 LYS A 29 1.351 0.366 7.290 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.139 -1.276 6.716 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.784 -0.046 7.595 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.801 -1.130 8.560 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.160 -1.787 5.916 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.623 -2.376 7.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.373 -4.044 6.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 2.456 -3.500 7.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.074 -2.978 6.085 1.00 0.00 H new ATOM 409 N CYS A 30 1.470 1.726 2.587 1.00 0.00 N ATOM 410 CA CYS A 30 2.041 2.034 1.284 1.00 0.00 C ATOM 411 C CYS A 30 3.557 1.924 1.344 1.00 0.00 C ATOM 412 O CYS A 30 4.249 2.877 1.711 1.00 0.00 O ATOM 413 CB CYS A 30 1.646 3.439 0.823 1.00 0.00 C ATOM 414 SG CYS A 30 -0.122 3.639 0.438 1.00 0.00 S ATOM 0 H CYS A 30 1.121 2.536 3.100 1.00 0.00 H new ATOM 0 HA CYS A 30 1.648 1.315 0.565 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.918 4.153 1.601 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.229 3.694 -0.062 1.00 0.00 H new ATOM 419 N VAL A 31 4.069 0.760 0.994 1.00 0.00 N ATOM 420 CA VAL A 31 5.499 0.523 1.024 1.00 0.00 C ATOM 421 C VAL A 31 5.980 0.022 -0.334 1.00 0.00 C ATOM 422 O VAL A 31 5.384 -0.885 -0.918 1.00 0.00 O ATOM 423 CB VAL A 31 5.893 -0.465 2.150 1.00 0.00 C ATOM 424 CG1 VAL A 31 5.272 -1.836 1.934 1.00 0.00 C ATOM 425 CG2 VAL A 31 7.405 -0.571 2.271 1.00 0.00 C ATOM 0 H VAL A 31 3.514 -0.038 0.685 1.00 0.00 H new ATOM 0 HA VAL A 31 5.991 1.471 1.241 1.00 0.00 H new ATOM 0 HB VAL A 31 5.500 -0.069 3.086 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.571 -2.502 2.743 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.186 -1.745 1.921 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.614 -2.245 0.983 1.00 0.00 H new ATOM 0 HG21 VAL A 31 7.658 -1.270 3.068 1.00 0.00 H new ATOM 0 HG22 VAL A 31 7.821 -0.928 1.329 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.821 0.409 2.503 1.00 0.00 H new ATOM 435 N SER A 32 7.031 0.656 -0.848 1.00 0.00 N ATOM 436 CA SER A 32 7.576 0.335 -2.162 1.00 0.00 C ATOM 437 C SER A 32 6.489 0.474 -3.227 1.00 0.00 C ATOM 438 O SER A 32 6.452 -0.266 -4.215 1.00 0.00 O ATOM 439 CB SER A 32 8.165 -1.075 -2.156 1.00 0.00 C ATOM 440 OG SER A 32 9.011 -1.291 -3.272 1.00 0.00 O ATOM 0 H SER A 32 7.527 1.405 -0.365 1.00 0.00 H new ATOM 0 HA SER A 32 8.377 1.035 -2.400 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.728 -1.231 -1.236 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.358 -1.807 -2.163 1.00 0.00 H new ATOM 0 HG SER A 32 8.542 -1.032 -4.093 1.00 0.00 H new ATOM 446 N ASN A 33 5.603 1.436 -2.992 1.00 0.00 N ATOM 447 CA ASN A 33 4.482 1.729 -3.875 1.00 0.00 C ATOM 448 C ASN A 33 3.489 0.573 -3.930 1.00 0.00 C ATOM 449 O ASN A 33 2.797 0.390 -4.928 1.00 0.00 O ATOM 450 CB ASN A 33 4.956 2.083 -5.288 1.00 0.00 C ATOM 451 CG ASN A 33 5.676 3.415 -5.353 1.00 0.00 C ATOM 452 OD1 ASN A 33 6.903 3.469 -5.417 1.00 0.00 O ATOM 453 ND2 ASN A 33 4.923 4.503 -5.305 1.00 0.00 N ATOM 0 H ASN A 33 5.645 2.041 -2.172 1.00 0.00 H new ATOM 0 HA ASN A 33 3.972 2.596 -3.455 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.621 1.299 -5.650 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.097 2.107 -5.958 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.358 5.425 -5.321 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.908 4.419 -5.252 1.00 0.00 H new ATOM 460 N SER A 34 3.419 -0.204 -2.860 1.00 0.00 N ATOM 461 CA SER A 34 2.449 -1.283 -2.772 1.00 0.00 C ATOM 462 C SER A 34 1.853 -1.359 -1.371 1.00 0.00 C ATOM 463 O SER A 34 2.557 -1.184 -0.379 1.00 0.00 O ATOM 464 CB SER A 34 3.101 -2.615 -3.153 1.00 0.00 C ATOM 465 OG SER A 34 4.252 -2.882 -2.363 1.00 0.00 O ATOM 0 H SER A 34 4.021 -0.107 -2.042 1.00 0.00 H new ATOM 0 HA SER A 34 1.641 -1.079 -3.474 1.00 0.00 H new ATOM 0 HB2 SER A 34 2.379 -3.422 -3.029 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.379 -2.596 -4.207 1.00 0.00 H new ATOM 0 HG SER A 34 4.459 -2.099 -1.812 1.00 0.00 H new ATOM 471 N CYS A 35 0.552 -1.601 -1.299 1.00 0.00 N ATOM 472 CA CYS A 35 -0.129 -1.721 -0.016 1.00 0.00 C ATOM 473 C CYS A 35 0.096 -3.095 0.591 1.00 0.00 C ATOM 474 O CYS A 35 -0.268 -4.111 -0.004 1.00 0.00 O ATOM 475 CB CYS A 35 -1.626 -1.476 -0.171 1.00 0.00 C ATOM 476 SG CYS A 35 -2.065 0.210 -0.692 1.00 0.00 S ATOM 0 H CYS A 35 -0.053 -1.718 -2.112 1.00 0.00 H new ATOM 0 HA CYS A 35 0.289 -0.965 0.649 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.023 -2.183 -0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.116 -1.688 0.779 1.00 0.00 H new ATOM 481 N ARG A 36 0.700 -3.111 1.771 1.00 0.00 N ATOM 482 CA ARG A 36 0.958 -4.343 2.505 1.00 0.00 C ATOM 483 C ARG A 36 1.543 -4.023 3.882 1.00 0.00 C ATOM 484 O ARG A 36 2.718 -4.345 4.137 1.00 0.00 O ATOM 485 CB ARG A 36 1.896 -5.263 1.707 1.00 0.00 C ATOM 486 CG ARG A 36 3.185 -4.597 1.250 1.00 0.00 C ATOM 487 CD ARG A 36 4.016 -5.523 0.373 1.00 0.00 C ATOM 488 NE ARG A 36 4.288 -6.808 1.020 1.00 0.00 N ATOM 489 CZ ARG A 36 5.448 -7.460 0.929 1.00 0.00 C ATOM 490 NH1 ARG A 36 6.467 -6.924 0.265 1.00 0.00 N ATOM 491 NH2 ARG A 36 5.594 -8.643 1.511 1.00 0.00 N ATOM 492 OXT ARG A 36 0.828 -3.407 4.700 1.00 0.00 O ATOM 0 H ARG A 36 1.025 -2.270 2.247 1.00 0.00 H new ATOM 0 HA ARG A 36 0.015 -4.871 2.647 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.146 -6.129 2.321 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.363 -5.635 0.832 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.949 -3.687 0.698 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.769 -4.299 2.121 1.00 0.00 H new ATOM 0 HD2 ARG A 36 3.492 -5.696 -0.567 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.960 -5.036 0.127 1.00 0.00 H new ATOM 0 HE ARG A 36 3.544 -7.231 1.575 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.364 -6.011 -0.177 1.00 0.00 H new ATOM 0 HH12 ARG A 36 7.352 -7.426 0.198 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.818 -9.056 2.029 1.00 0.00 H new ATOM 0 HH22 ARG A 36 6.482 -9.140 1.440 1.00 0.00 H new