USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 170 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 8 ASN : amide:sc= -0.338 K(o=-0.34,f=-3!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0.0884 K(o=0.088,f=-2.3) USER MOD Single : A 18 CYS SG : rot -170:sc= -1.86 USER MOD Single : A 21 THR OG1 : rot 25:sc= -1 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -61:sc= 0.205 USER MOD ----------------------------------------------------------------- ATOM 80 N PHE A 6 4.287 -5.459 -3.411 1.00 0.00 N ATOM 81 CA PHE A 6 4.679 -6.864 -3.099 1.00 0.00 C ATOM 82 C PHE A 6 3.625 -7.834 -3.637 1.00 0.00 C ATOM 83 O PHE A 6 3.825 -8.480 -4.649 1.00 0.00 O ATOM 84 CB PHE A 6 4.808 -7.032 -1.582 1.00 0.00 C ATOM 85 CG PHE A 6 5.966 -6.203 -1.081 1.00 0.00 C ATOM 86 CD1 PHE A 6 7.281 -6.635 -1.296 1.00 0.00 C ATOM 87 CD2 PHE A 6 5.727 -5.004 -0.401 1.00 0.00 C ATOM 88 CE1 PHE A 6 8.355 -5.867 -0.834 1.00 0.00 C ATOM 89 CE2 PHE A 6 6.801 -4.235 0.063 1.00 0.00 C ATOM 90 CZ PHE A 6 8.116 -4.666 -0.153 1.00 0.00 C ATOM 0 HA PHE A 6 5.636 -7.083 -3.573 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.886 -6.722 -1.091 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.964 -8.082 -1.333 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.466 -7.562 -1.819 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.713 -4.671 -0.234 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.369 -6.200 -1.002 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.615 -3.309 0.588 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.945 -4.073 0.205 1.00 0.00 H new ATOM 100 N GLY A 7 2.509 -7.946 -2.966 1.00 0.00 N ATOM 101 CA GLY A 7 1.440 -8.878 -3.425 1.00 0.00 C ATOM 102 C GLY A 7 1.819 -10.311 -3.050 1.00 0.00 C ATOM 103 O GLY A 7 1.453 -11.256 -3.725 1.00 0.00 O ATOM 0 H GLY A 7 2.292 -7.428 -2.114 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.488 -8.610 -2.967 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.309 -8.795 -4.504 1.00 0.00 H new ATOM 107 N ASN A 8 2.551 -10.479 -1.976 1.00 0.00 N ATOM 108 CA ASN A 8 2.959 -11.849 -1.549 1.00 0.00 C ATOM 109 C ASN A 8 1.908 -12.447 -0.601 1.00 0.00 C ATOM 110 O ASN A 8 2.140 -13.469 0.017 1.00 0.00 O ATOM 111 CB ASN A 8 4.307 -11.776 -0.829 1.00 0.00 C ATOM 112 CG ASN A 8 5.391 -11.344 -1.819 1.00 0.00 C ATOM 113 OD1 ASN A 8 5.383 -10.229 -2.299 1.00 0.00 O ATOM 114 ND2 ASN A 8 6.330 -12.189 -2.146 1.00 0.00 N ATOM 0 H ASN A 8 2.883 -9.723 -1.377 1.00 0.00 H new ATOM 0 HA ASN A 8 3.043 -12.484 -2.431 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.252 -11.068 -0.002 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.556 -12.747 -0.401 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.058 -11.913 -2.805 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.336 -13.126 -1.742 1.00 0.00 H new ATOM 121 N GLY A 9 0.755 -11.829 -0.485 1.00 0.00 N ATOM 122 CA GLY A 9 -0.304 -12.370 0.410 1.00 0.00 C ATOM 123 C GLY A 9 -0.097 -11.900 1.857 1.00 0.00 C ATOM 124 O GLY A 9 -0.943 -12.125 2.702 1.00 0.00 O ATOM 0 H GLY A 9 0.507 -10.970 -0.976 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.283 -12.048 0.056 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.294 -13.459 0.373 1.00 0.00 H new ATOM 128 N ARG A 10 1.007 -11.253 2.158 1.00 0.00 N ATOM 129 CA ARG A 10 1.240 -10.782 3.556 1.00 0.00 C ATOM 130 C ARG A 10 1.532 -9.282 3.552 1.00 0.00 C ATOM 131 O ARG A 10 2.214 -8.774 2.682 1.00 0.00 O ATOM 132 CB ARG A 10 2.430 -11.529 4.158 1.00 0.00 C ATOM 133 CG ARG A 10 3.642 -11.369 3.242 1.00 0.00 C ATOM 134 CD ARG A 10 4.829 -12.156 3.806 1.00 0.00 C ATOM 135 NE ARG A 10 5.010 -13.419 3.025 1.00 0.00 N ATOM 136 CZ ARG A 10 5.621 -13.427 1.857 1.00 0.00 C ATOM 137 NH1 ARG A 10 6.090 -12.326 1.316 1.00 0.00 N ATOM 138 NH2 ARG A 10 5.760 -14.557 1.219 1.00 0.00 N ATOM 0 H ARG A 10 1.752 -11.033 1.496 1.00 0.00 H new ATOM 0 HA ARG A 10 0.349 -10.976 4.153 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.655 -11.138 5.150 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.188 -12.585 4.279 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.401 -11.725 2.240 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.904 -10.315 3.151 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.735 -11.552 3.756 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.658 -12.388 4.857 1.00 0.00 H new ATOM 0 HE ARG A 10 4.652 -14.295 3.405 1.00 0.00 H new ATOM 0 HH11 ARG A 10 5.986 -11.435 1.801 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.559 -12.362 0.411 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.398 -15.420 1.625 1.00 0.00 H new ATOM 0 HH22 ARG A 10 6.231 -14.577 0.314 1.00 0.00 H new ATOM 152 N CYS A 11 1.015 -8.575 4.520 1.00 0.00 N ATOM 153 CA CYS A 11 1.250 -7.098 4.586 1.00 0.00 C ATOM 154 C CYS A 11 1.231 -6.610 6.032 1.00 0.00 C ATOM 155 O CYS A 11 0.808 -7.307 6.935 1.00 0.00 O ATOM 156 CB CYS A 11 0.150 -6.356 3.821 1.00 0.00 C ATOM 157 SG CYS A 11 -1.485 -6.958 4.334 1.00 0.00 S ATOM 0 H CYS A 11 0.438 -8.954 5.271 1.00 0.00 H new ATOM 0 HA CYS A 11 2.225 -6.898 4.142 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.226 -5.285 4.007 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.280 -6.503 2.749 1.00 0.00 H new ATOM 162 N SER A 12 1.663 -5.395 6.239 1.00 0.00 N ATOM 163 CA SER A 12 1.654 -4.804 7.607 1.00 0.00 C ATOM 164 C SER A 12 0.545 -3.749 7.681 1.00 0.00 C ATOM 165 O SER A 12 -0.020 -3.492 8.727 1.00 0.00 O ATOM 166 CB SER A 12 3.007 -4.152 7.895 1.00 0.00 C ATOM 167 OG SER A 12 3.261 -4.193 9.292 1.00 0.00 O ATOM 0 H SER A 12 2.026 -4.781 5.510 1.00 0.00 H new ATOM 0 HA SER A 12 1.473 -5.584 8.347 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.797 -4.674 7.355 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.008 -3.120 7.544 1.00 0.00 H new ATOM 0 HG SER A 12 4.128 -3.777 9.479 1.00 0.00 H new ATOM 173 N SER A 13 0.229 -3.151 6.564 1.00 0.00 N ATOM 174 CA SER A 13 -0.844 -2.121 6.516 1.00 0.00 C ATOM 175 C SER A 13 -1.545 -2.220 5.157 1.00 0.00 C ATOM 176 O SER A 13 -1.185 -3.036 4.330 1.00 0.00 O ATOM 177 CB SER A 13 -0.230 -0.730 6.679 1.00 0.00 C ATOM 178 OG SER A 13 0.868 -0.595 5.786 1.00 0.00 O ATOM 0 H SER A 13 0.679 -3.338 5.668 1.00 0.00 H new ATOM 0 HA SER A 13 -1.560 -2.286 7.321 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.977 0.037 6.474 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.102 -0.584 7.707 1.00 0.00 H new ATOM 0 HG SER A 13 1.264 0.296 5.886 1.00 0.00 H new ATOM 184 N ASN A 14 -2.539 -1.404 4.922 1.00 0.00 N ATOM 185 CA ASN A 14 -3.265 -1.458 3.616 1.00 0.00 C ATOM 186 C ASN A 14 -2.315 -1.081 2.474 1.00 0.00 C ATOM 187 O ASN A 14 -2.368 -1.648 1.397 1.00 0.00 O ATOM 188 CB ASN A 14 -4.438 -0.478 3.646 1.00 0.00 C ATOM 189 CG ASN A 14 -5.661 -1.163 4.260 1.00 0.00 C ATOM 190 OD1 ASN A 14 -5.538 -1.932 5.192 1.00 0.00 O ATOM 191 ND2 ASN A 14 -6.846 -0.915 3.772 1.00 0.00 N ATOM 0 H ASN A 14 -2.881 -0.701 5.578 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.636 -2.470 3.454 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.173 0.405 4.227 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.667 -0.138 2.636 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.668 -1.367 4.173 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.950 -0.269 2.989 1.00 0.00 H new ATOM 198 N ARG A 15 -1.453 -0.122 2.699 1.00 0.00 N ATOM 199 CA ARG A 15 -0.504 0.310 1.627 1.00 0.00 C ATOM 200 C ARG A 15 0.519 -0.790 1.317 1.00 0.00 C ATOM 201 O ARG A 15 1.253 -0.693 0.350 1.00 0.00 O ATOM 202 CB ARG A 15 0.230 1.573 2.081 1.00 0.00 C ATOM 203 CG ARG A 15 -0.732 2.764 2.037 1.00 0.00 C ATOM 204 CD ARG A 15 0.027 4.047 2.381 1.00 0.00 C ATOM 205 NE ARG A 15 0.650 3.910 3.734 1.00 0.00 N ATOM 206 CZ ARG A 15 1.390 4.872 4.250 1.00 0.00 C ATOM 207 NH1 ARG A 15 1.613 5.992 3.602 1.00 0.00 N ATOM 208 NH2 ARG A 15 1.913 4.706 5.435 1.00 0.00 N ATOM 0 H ARG A 15 -1.365 0.382 3.581 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.076 0.511 0.721 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.615 1.440 3.092 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.088 1.760 1.435 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.179 2.848 1.046 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.549 2.612 2.743 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.796 4.239 1.633 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.652 4.899 2.366 1.00 0.00 H new ATOM 0 HE ARG A 15 0.499 3.055 4.269 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.210 6.134 2.676 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.189 6.720 4.025 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.747 3.841 5.949 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.487 5.442 5.846 1.00 0.00 H new ATOM 222 N ASP A 16 0.578 -1.833 2.110 1.00 0.00 N ATOM 223 CA ASP A 16 1.557 -2.927 1.835 1.00 0.00 C ATOM 224 C ASP A 16 0.948 -3.965 0.879 1.00 0.00 C ATOM 225 O ASP A 16 1.479 -5.050 0.729 1.00 0.00 O ATOM 226 CB ASP A 16 1.931 -3.608 3.151 1.00 0.00 C ATOM 227 CG ASP A 16 3.147 -2.909 3.761 1.00 0.00 C ATOM 228 OD1 ASP A 16 3.186 -1.690 3.722 1.00 0.00 O ATOM 229 OD2 ASP A 16 4.018 -3.604 4.256 1.00 0.00 O ATOM 0 H ASP A 16 -0.008 -1.972 2.933 1.00 0.00 H new ATOM 0 HA ASP A 16 2.445 -2.499 1.369 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.091 -3.569 3.844 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.153 -4.661 2.977 1.00 0.00 H new ATOM 234 N CYS A 17 -0.157 -3.654 0.232 1.00 0.00 N ATOM 235 CA CYS A 17 -0.777 -4.641 -0.704 1.00 0.00 C ATOM 236 C CYS A 17 -0.713 -4.110 -2.141 1.00 0.00 C ATOM 237 O CYS A 17 -0.028 -3.143 -2.418 1.00 0.00 O ATOM 238 CB CYS A 17 -2.228 -4.881 -0.299 1.00 0.00 C ATOM 239 SG CYS A 17 -2.262 -5.634 1.344 1.00 0.00 S ATOM 0 H CYS A 17 -0.649 -2.764 0.314 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.229 -5.582 -0.654 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.778 -3.940 -0.294 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.718 -5.533 -1.022 1.00 0.00 H new ATOM 244 N CYS A 18 -1.406 -4.743 -3.060 1.00 0.00 N ATOM 245 CA CYS A 18 -1.365 -4.282 -4.482 1.00 0.00 C ATOM 246 C CYS A 18 -2.757 -3.820 -4.929 1.00 0.00 C ATOM 247 O CYS A 18 -3.691 -3.786 -4.151 1.00 0.00 O ATOM 248 CB CYS A 18 -0.895 -5.432 -5.382 1.00 0.00 C ATOM 249 SG CYS A 18 0.668 -6.099 -4.753 1.00 0.00 S ATOM 0 H CYS A 18 -1.996 -5.556 -2.885 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.670 -3.446 -4.562 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.651 -6.217 -5.411 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.765 -5.077 -6.404 1.00 0.00 H new ATOM 0 HG CYS A 18 1.169 -6.924 -5.624 1.00 0.00 H new ATOM 254 N GLU A 19 -2.890 -3.452 -6.180 1.00 0.00 N ATOM 255 CA GLU A 19 -4.208 -2.976 -6.700 1.00 0.00 C ATOM 256 C GLU A 19 -5.263 -4.077 -6.556 1.00 0.00 C ATOM 257 O GLU A 19 -6.330 -3.856 -6.017 1.00 0.00 O ATOM 258 CB GLU A 19 -4.058 -2.595 -8.180 1.00 0.00 C ATOM 259 CG GLU A 19 -4.771 -1.267 -8.448 1.00 0.00 C ATOM 260 CD GLU A 19 -6.284 -1.469 -8.350 1.00 0.00 C ATOM 261 OE1 GLU A 19 -6.808 -2.258 -9.118 1.00 0.00 O ATOM 262 OE2 GLU A 19 -6.893 -0.832 -7.506 1.00 0.00 O ATOM 0 H GLU A 19 -2.136 -3.461 -6.867 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.528 -2.107 -6.125 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.002 -2.510 -8.438 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.478 -3.378 -8.811 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.447 -0.516 -7.727 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.507 -0.894 -9.438 1.00 0.00 H new ATOM 269 N LEU A 20 -4.975 -5.264 -7.037 1.00 0.00 N ATOM 270 CA LEU A 20 -5.962 -6.389 -6.935 1.00 0.00 C ATOM 271 C LEU A 20 -6.401 -6.576 -5.474 1.00 0.00 C ATOM 272 O LEU A 20 -7.471 -7.085 -5.199 1.00 0.00 O ATOM 273 CB LEU A 20 -5.311 -7.684 -7.449 1.00 0.00 C ATOM 274 CG LEU A 20 -6.252 -8.407 -8.428 1.00 0.00 C ATOM 275 CD1 LEU A 20 -7.573 -8.746 -7.729 1.00 0.00 C ATOM 276 CD2 LEU A 20 -6.524 -7.512 -9.645 1.00 0.00 C ATOM 0 H LEU A 20 -4.097 -5.503 -7.497 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.838 -6.154 -7.539 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.368 -7.452 -7.945 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.077 -8.339 -6.609 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.778 -9.330 -8.761 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.234 -9.258 -8.429 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.377 -9.394 -6.875 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -8.049 -7.828 -7.386 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.191 -8.029 -10.335 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.991 -6.583 -9.317 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.584 -7.287 -10.149 1.00 0.00 H new ATOM 288 N THR A 21 -5.581 -6.163 -4.543 1.00 0.00 N ATOM 289 CA THR A 21 -5.932 -6.301 -3.103 1.00 0.00 C ATOM 290 C THR A 21 -5.623 -4.977 -2.396 1.00 0.00 C ATOM 291 O THR A 21 -4.534 -4.793 -1.901 1.00 0.00 O ATOM 292 CB THR A 21 -5.088 -7.417 -2.481 1.00 0.00 C ATOM 293 OG1 THR A 21 -3.714 -7.050 -2.530 1.00 0.00 O ATOM 294 CG2 THR A 21 -5.301 -8.715 -3.262 1.00 0.00 C ATOM 0 H THR A 21 -4.674 -5.732 -4.723 1.00 0.00 H new ATOM 0 HA THR A 21 -6.989 -6.545 -2.996 1.00 0.00 H new ATOM 0 HB THR A 21 -5.388 -7.568 -1.444 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.637 -6.074 -2.566 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.700 -9.509 -2.819 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.354 -8.993 -3.225 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.001 -8.569 -4.300 1.00 0.00 H new ATOM 302 N PRO A 22 -6.581 -4.078 -2.369 1.00 0.00 N ATOM 303 CA PRO A 22 -6.418 -2.744 -1.723 1.00 0.00 C ATOM 304 C PRO A 22 -6.669 -2.816 -0.212 1.00 0.00 C ATOM 305 O PRO A 22 -6.753 -1.794 0.444 1.00 0.00 O ATOM 306 CB PRO A 22 -7.470 -1.885 -2.411 1.00 0.00 C ATOM 307 CG PRO A 22 -8.543 -2.822 -2.935 1.00 0.00 C ATOM 308 CD PRO A 22 -7.954 -4.234 -2.965 1.00 0.00 C ATOM 0 HA PRO A 22 -5.408 -2.349 -1.828 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.896 -1.165 -1.712 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.027 -1.314 -3.226 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.425 -2.789 -2.295 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -8.861 -2.519 -3.933 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.561 -4.931 -2.387 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.904 -4.622 -3.982 1.00 0.00 H new ATOM 316 N VAL A 23 -6.790 -4.001 0.353 1.00 0.00 N ATOM 317 CA VAL A 23 -7.032 -4.085 1.826 1.00 0.00 C ATOM 318 C VAL A 23 -5.992 -4.992 2.496 1.00 0.00 C ATOM 319 O VAL A 23 -5.540 -5.970 1.933 1.00 0.00 O ATOM 320 CB VAL A 23 -8.451 -4.609 2.082 1.00 0.00 C ATOM 321 CG1 VAL A 23 -8.615 -6.028 1.537 1.00 0.00 C ATOM 322 CG2 VAL A 23 -8.739 -4.598 3.587 1.00 0.00 C ATOM 0 H VAL A 23 -6.732 -4.894 -0.136 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.935 -3.090 2.259 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.158 -3.959 1.567 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.629 -6.377 1.731 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.430 -6.029 0.463 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.903 -6.691 2.028 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.747 -4.970 3.767 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.019 -5.236 4.100 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.655 -3.579 3.966 1.00 0.00 H new ATOM 332 N CYS A 24 -5.624 -4.662 3.707 1.00 0.00 N ATOM 333 CA CYS A 24 -4.627 -5.480 4.455 1.00 0.00 C ATOM 334 C CYS A 24 -5.270 -5.927 5.769 1.00 0.00 C ATOM 335 O CYS A 24 -5.298 -5.193 6.739 1.00 0.00 O ATOM 336 CB CYS A 24 -3.383 -4.626 4.735 1.00 0.00 C ATOM 337 SG CYS A 24 -2.145 -5.582 5.656 1.00 0.00 S ATOM 0 H CYS A 24 -5.977 -3.850 4.214 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.328 -6.353 3.875 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.955 -4.278 3.795 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.664 -3.740 5.305 1.00 0.00 H new ATOM 342 N LYS A 25 -5.796 -7.123 5.798 1.00 0.00 N ATOM 343 CA LYS A 25 -6.456 -7.626 7.040 1.00 0.00 C ATOM 344 C LYS A 25 -5.796 -8.930 7.495 1.00 0.00 C ATOM 345 O LYS A 25 -5.426 -9.763 6.690 1.00 0.00 O ATOM 346 CB LYS A 25 -7.941 -7.876 6.758 1.00 0.00 C ATOM 347 CG LYS A 25 -8.771 -7.478 7.982 1.00 0.00 C ATOM 348 CD LYS A 25 -9.006 -5.966 7.968 1.00 0.00 C ATOM 349 CE LYS A 25 -10.062 -5.621 6.916 1.00 0.00 C ATOM 350 NZ LYS A 25 -11.402 -5.545 7.564 1.00 0.00 N ATOM 0 H LYS A 25 -5.797 -7.775 5.014 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.350 -6.881 7.829 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.258 -7.301 5.888 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.105 -8.927 6.521 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.725 -8.005 7.975 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.253 -7.768 8.896 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.334 -5.630 8.951 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.074 -5.445 7.747 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.821 -4.670 6.442 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.068 -6.376 6.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.120 -5.311 6.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.631 -6.463 7.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.391 -4.809 8.299 1.00 0.00 H new ATOM 364 N ARG A 26 -5.655 -9.109 8.784 1.00 0.00 N ATOM 365 CA ARG A 26 -5.027 -10.355 9.322 1.00 0.00 C ATOM 366 C ARG A 26 -3.601 -10.497 8.784 1.00 0.00 C ATOM 367 O ARG A 26 -3.141 -11.587 8.505 1.00 0.00 O ATOM 368 CB ARG A 26 -5.858 -11.572 8.904 1.00 0.00 C ATOM 369 CG ARG A 26 -6.974 -11.804 9.926 1.00 0.00 C ATOM 370 CD ARG A 26 -7.219 -13.305 10.088 1.00 0.00 C ATOM 371 NE ARG A 26 -7.626 -13.593 11.499 1.00 0.00 N ATOM 372 CZ ARG A 26 -8.209 -14.727 11.830 1.00 0.00 C ATOM 373 NH1 ARG A 26 -8.462 -15.658 10.938 1.00 0.00 N ATOM 374 NH2 ARG A 26 -8.543 -14.932 13.075 1.00 0.00 N ATOM 0 H ARG A 26 -5.951 -8.439 9.494 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.993 -10.295 10.410 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.285 -11.412 7.914 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.222 -12.455 8.838 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.699 -11.365 10.885 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.889 -11.309 9.599 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -7.997 -13.634 9.399 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.316 -13.861 9.838 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.448 -12.895 12.221 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.206 -15.512 9.962 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.915 -16.527 11.222 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.352 -14.218 13.778 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.995 -15.806 13.345 1.00 0.00 H new ATOM 388 N GLY A 27 -2.898 -9.401 8.643 1.00 0.00 N ATOM 389 CA GLY A 27 -1.495 -9.460 8.128 1.00 0.00 C ATOM 390 C GLY A 27 -1.478 -10.086 6.731 1.00 0.00 C ATOM 391 O GLY A 27 -0.509 -10.703 6.332 1.00 0.00 O ATOM 0 H GLY A 27 -3.237 -8.464 8.863 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.069 -8.457 8.092 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.874 -10.046 8.806 1.00 0.00 H new ATOM 395 N SER A 28 -2.545 -9.930 5.990 1.00 0.00 N ATOM 396 CA SER A 28 -2.601 -10.513 4.618 1.00 0.00 C ATOM 397 C SER A 28 -3.287 -9.523 3.677 1.00 0.00 C ATOM 398 O SER A 28 -3.910 -8.578 4.113 1.00 0.00 O ATOM 399 CB SER A 28 -3.392 -11.822 4.650 1.00 0.00 C ATOM 400 OG SER A 28 -2.547 -12.870 5.103 1.00 0.00 O ATOM 0 H SER A 28 -3.382 -9.422 6.278 1.00 0.00 H new ATOM 0 HA SER A 28 -1.590 -10.712 4.264 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.254 -11.723 5.310 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.776 -12.053 3.656 1.00 0.00 H new ATOM 0 HG SER A 28 -1.794 -12.974 4.484 1.00 0.00 H new ATOM 406 N CYS A 29 -3.172 -9.730 2.391 1.00 0.00 N ATOM 407 CA CYS A 29 -3.816 -8.792 1.421 1.00 0.00 C ATOM 408 C CYS A 29 -5.011 -9.464 0.752 1.00 0.00 C ATOM 409 O CYS A 29 -4.952 -10.622 0.383 1.00 0.00 O ATOM 410 CB CYS A 29 -2.816 -8.415 0.328 1.00 0.00 C ATOM 411 SG CYS A 29 -1.462 -7.461 1.037 1.00 0.00 S ATOM 0 H CYS A 29 -2.661 -10.506 1.970 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.141 -7.906 1.966 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.428 -9.315 -0.148 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.314 -7.834 -0.448 1.00 0.00 H new ATOM 416 N VAL A 30 -6.084 -8.737 0.559 1.00 0.00 N ATOM 417 CA VAL A 30 -7.263 -9.321 -0.123 1.00 0.00 C ATOM 418 C VAL A 30 -8.010 -8.209 -0.860 1.00 0.00 C ATOM 419 O VAL A 30 -7.636 -7.041 -0.804 1.00 0.00 O ATOM 420 CB VAL A 30 -8.183 -10.009 0.896 1.00 0.00 C ATOM 421 CG1 VAL A 30 -7.402 -11.098 1.633 1.00 0.00 C ATOM 422 CG2 VAL A 30 -8.704 -8.990 1.908 1.00 0.00 C ATOM 0 H VAL A 30 -6.187 -7.764 0.847 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.936 -10.074 -0.840 1.00 0.00 H new ATOM 0 HB VAL A 30 -9.028 -10.452 0.368 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.054 -11.587 2.357 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.039 -11.834 0.916 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.555 -10.650 2.153 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.355 -9.490 2.625 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.864 -8.538 2.435 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -9.266 -8.214 1.387 1.00 0.00 H new