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= -0.0107 K(o=-0.011,f=-0.8) USER MOD Single : A 12 SER OG : rot -78:sc= 0.384 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.0882 K(o=-0.088,f=-1.5) USER MOD Single : A 18 CYS SG : rot -50:sc= -1.84 USER MOD Single : A 21 THR OG1 : rot 27:sc= -0.31 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -70:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 80 N PHE A 6 4.373 -5.688 -3.657 1.00 0.00 N ATOM 81 CA PHE A 6 4.702 -7.135 -3.501 1.00 0.00 C ATOM 82 C PHE A 6 3.503 -7.982 -3.929 1.00 0.00 C ATOM 83 O PHE A 6 3.499 -8.574 -4.992 1.00 0.00 O ATOM 84 CB PHE A 6 5.039 -7.425 -2.036 1.00 0.00 C ATOM 85 CG PHE A 6 6.399 -6.856 -1.709 1.00 0.00 C ATOM 86 CD1 PHE A 6 7.539 -7.355 -2.351 1.00 0.00 C ATOM 87 CD2 PHE A 6 6.520 -5.828 -0.766 1.00 0.00 C ATOM 88 CE1 PHE A 6 8.800 -6.828 -2.048 1.00 0.00 C ATOM 89 CE2 PHE A 6 7.781 -5.300 -0.464 1.00 0.00 C ATOM 90 CZ PHE A 6 8.920 -5.800 -1.105 1.00 0.00 C ATOM 0 HA PHE A 6 5.559 -7.383 -4.127 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.283 -6.986 -1.384 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.030 -8.500 -1.856 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.445 -8.146 -3.080 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.641 -5.442 -0.272 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.680 -7.214 -2.541 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.875 -4.507 0.263 1.00 0.00 H new ATOM 0 HZ PHE A 6 9.893 -5.393 -0.872 1.00 0.00 H new ATOM 100 N GLY A 7 2.490 -8.044 -3.106 1.00 0.00 N ATOM 101 CA GLY A 7 1.284 -8.852 -3.450 1.00 0.00 C ATOM 102 C GLY A 7 1.530 -10.317 -3.090 1.00 0.00 C ATOM 103 O GLY A 7 1.067 -11.216 -3.768 1.00 0.00 O ATOM 0 H GLY A 7 2.446 -7.567 -2.205 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.415 -8.475 -2.910 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.063 -8.760 -4.513 1.00 0.00 H new ATOM 107 N ASN A 8 2.256 -10.565 -2.028 1.00 0.00 N ATOM 108 CA ASN A 8 2.533 -11.972 -1.617 1.00 0.00 C ATOM 109 C ASN A 8 1.515 -12.419 -0.559 1.00 0.00 C ATOM 110 O ASN A 8 1.757 -13.350 0.186 1.00 0.00 O ATOM 111 CB ASN A 8 3.948 -12.069 -1.044 1.00 0.00 C ATOM 112 CG ASN A 8 4.534 -13.445 -1.362 1.00 0.00 C ATOM 113 OD1 ASN A 8 3.810 -14.415 -1.477 1.00 0.00 O ATOM 114 ND2 ASN A 8 5.823 -13.574 -1.511 1.00 0.00 N ATOM 0 H ASN A 8 2.669 -9.851 -1.428 1.00 0.00 H new ATOM 0 HA ASN A 8 2.449 -12.622 -2.488 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.578 -11.287 -1.468 1.00 0.00 H new ATOM 0 HB3 ASN A 8 3.927 -11.911 0.034 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.223 -14.488 -1.724 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.431 -12.761 -1.415 1.00 0.00 H new ATOM 121 N GLY A 9 0.375 -11.773 -0.497 1.00 0.00 N ATOM 122 CA GLY A 9 -0.666 -12.164 0.496 1.00 0.00 C ATOM 123 C GLY A 9 -0.249 -11.778 1.923 1.00 0.00 C ATOM 124 O GLY A 9 -0.922 -12.131 2.872 1.00 0.00 O ATOM 0 H GLY A 9 0.123 -10.987 -1.097 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.610 -11.679 0.247 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.837 -13.239 0.443 1.00 0.00 H new ATOM 128 N ARG A 10 0.839 -11.057 2.091 1.00 0.00 N ATOM 129 CA ARG A 10 1.272 -10.660 3.467 1.00 0.00 C ATOM 130 C ARG A 10 1.544 -9.155 3.498 1.00 0.00 C ATOM 131 O ARG A 10 2.191 -8.614 2.622 1.00 0.00 O ATOM 132 CB ARG A 10 2.550 -11.410 3.842 1.00 0.00 C ATOM 133 CG ARG A 10 3.590 -11.199 2.747 1.00 0.00 C ATOM 134 CD ARG A 10 4.824 -12.056 3.034 1.00 0.00 C ATOM 135 NE ARG A 10 6.041 -11.369 2.500 1.00 0.00 N ATOM 136 CZ ARG A 10 6.514 -10.273 3.061 1.00 0.00 C ATOM 137 NH1 ARG A 10 5.939 -9.735 4.113 1.00 0.00 N ATOM 138 NH2 ARG A 10 7.579 -9.710 2.560 1.00 0.00 N ATOM 0 H ARG A 10 1.441 -10.729 1.336 1.00 0.00 H new ATOM 0 HA ARG A 10 0.484 -10.908 4.178 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.931 -11.050 4.797 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.341 -12.473 3.963 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.169 -11.464 1.777 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.870 -10.147 2.696 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.926 -12.219 4.107 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.715 -13.037 2.572 1.00 0.00 H new ATOM 0 HE ARG A 10 6.515 -11.757 1.684 1.00 0.00 H new ATOM 0 HH11 ARG A 10 5.106 -10.166 4.515 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.325 -8.887 4.528 1.00 0.00 H new ATOM 0 HH21 ARG A 10 8.035 -10.118 1.744 1.00 0.00 H new ATOM 0 HH22 ARG A 10 7.955 -8.862 2.984 1.00 0.00 H new ATOM 152 N CYS A 11 1.045 -8.479 4.498 1.00 0.00 N ATOM 153 CA CYS A 11 1.262 -7.001 4.593 1.00 0.00 C ATOM 154 C CYS A 11 1.256 -6.540 6.048 1.00 0.00 C ATOM 155 O CYS A 11 0.841 -7.251 6.942 1.00 0.00 O ATOM 156 CB CYS A 11 0.143 -6.255 3.858 1.00 0.00 C ATOM 157 SG CYS A 11 -1.478 -6.900 4.368 1.00 0.00 S ATOM 0 H CYS A 11 0.495 -8.885 5.256 1.00 0.00 H new ATOM 0 HA CYS A 11 2.230 -6.782 4.141 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.203 -5.188 4.075 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.266 -6.369 2.781 1.00 0.00 H new ATOM 162 N SER A 12 1.679 -5.325 6.269 1.00 0.00 N ATOM 163 CA SER A 12 1.674 -4.752 7.644 1.00 0.00 C ATOM 164 C SER A 12 0.535 -3.730 7.738 1.00 0.00 C ATOM 165 O SER A 12 -0.047 -3.519 8.784 1.00 0.00 O ATOM 166 CB SER A 12 3.011 -4.063 7.923 1.00 0.00 C ATOM 167 OG SER A 12 3.349 -3.228 6.824 1.00 0.00 O ATOM 0 H SER A 12 2.032 -4.698 5.546 1.00 0.00 H new ATOM 0 HA SER A 12 1.529 -5.544 8.379 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.945 -3.472 8.836 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.791 -4.808 8.081 1.00 0.00 H new ATOM 0 HG SER A 12 3.696 -3.777 6.090 1.00 0.00 H new ATOM 173 N SER A 13 0.213 -3.111 6.633 1.00 0.00 N ATOM 174 CA SER A 13 -0.889 -2.111 6.598 1.00 0.00 C ATOM 175 C SER A 13 -1.586 -2.210 5.238 1.00 0.00 C ATOM 176 O SER A 13 -1.242 -3.046 4.422 1.00 0.00 O ATOM 177 CB SER A 13 -0.315 -0.706 6.782 1.00 0.00 C ATOM 178 OG SER A 13 0.691 -0.479 5.804 1.00 0.00 O ATOM 0 H SER A 13 0.678 -3.261 5.737 1.00 0.00 H new ATOM 0 HA SER A 13 -1.601 -2.308 7.400 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.106 0.038 6.687 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.104 -0.600 7.783 1.00 0.00 H new ATOM 0 HG SER A 13 1.060 0.422 5.918 1.00 0.00 H new ATOM 184 N ASN A 14 -2.558 -1.373 4.984 1.00 0.00 N ATOM 185 CA ASN A 14 -3.275 -1.427 3.674 1.00 0.00 C ATOM 186 C ASN A 14 -2.327 -1.020 2.541 1.00 0.00 C ATOM 187 O ASN A 14 -2.373 -1.569 1.454 1.00 0.00 O ATOM 188 CB ASN A 14 -4.471 -0.473 3.706 1.00 0.00 C ATOM 189 CG ASN A 14 -5.705 -1.221 4.212 1.00 0.00 C ATOM 190 OD1 ASN A 14 -5.631 -1.964 5.171 1.00 0.00 O ATOM 191 ND2 ASN A 14 -6.848 -1.056 3.603 1.00 0.00 N ATOM 0 H ASN A 14 -2.887 -0.653 5.628 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.624 -2.445 3.500 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.256 0.376 4.355 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.658 -0.073 2.709 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.677 -1.550 3.932 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.912 -0.433 2.798 1.00 0.00 H new ATOM 198 N ARG A 15 -1.473 -0.058 2.784 1.00 0.00 N ATOM 199 CA ARG A 15 -0.525 0.398 1.721 1.00 0.00 C ATOM 200 C ARG A 15 0.510 -0.688 1.400 1.00 0.00 C ATOM 201 O ARG A 15 1.251 -0.570 0.441 1.00 0.00 O ATOM 202 CB ARG A 15 0.197 1.662 2.194 1.00 0.00 C ATOM 203 CG ARG A 15 -0.766 2.850 2.140 1.00 0.00 C ATOM 204 CD ARG A 15 -0.313 3.920 3.136 1.00 0.00 C ATOM 205 NE ARG A 15 0.588 4.894 2.445 1.00 0.00 N ATOM 206 CZ ARG A 15 1.137 5.902 3.095 1.00 0.00 C ATOM 207 NH1 ARG A 15 0.920 6.096 4.376 1.00 0.00 N ATOM 208 NH2 ARG A 15 1.916 6.727 2.449 1.00 0.00 N ATOM 0 H ARG A 15 -1.391 0.433 3.675 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.097 0.607 0.817 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.565 1.524 3.211 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.065 1.855 1.564 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.793 3.264 1.132 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.778 2.522 2.377 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.179 4.438 3.548 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.209 3.456 3.973 1.00 0.00 H new ATOM 0 HE ARG A 15 0.782 4.776 1.451 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.314 5.459 4.893 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.358 6.884 4.854 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.093 6.588 1.454 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.347 7.511 2.939 1.00 0.00 H new ATOM 222 N ASP A 16 0.573 -1.741 2.180 1.00 0.00 N ATOM 223 CA ASP A 16 1.565 -2.821 1.899 1.00 0.00 C ATOM 224 C ASP A 16 0.968 -3.859 0.937 1.00 0.00 C ATOM 225 O ASP A 16 1.510 -4.938 0.782 1.00 0.00 O ATOM 226 CB ASP A 16 1.945 -3.507 3.210 1.00 0.00 C ATOM 227 CG ASP A 16 3.150 -2.795 3.829 1.00 0.00 C ATOM 228 OD1 ASP A 16 3.101 -1.581 3.944 1.00 0.00 O ATOM 229 OD2 ASP A 16 4.100 -3.475 4.178 1.00 0.00 O ATOM 0 H ASP A 16 -0.019 -1.897 2.996 1.00 0.00 H new ATOM 0 HA ASP A 16 2.449 -2.380 1.438 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.102 -3.486 3.901 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.182 -4.555 3.029 1.00 0.00 H new ATOM 234 N CYS A 17 -0.139 -3.556 0.289 1.00 0.00 N ATOM 235 CA CYS A 17 -0.746 -4.545 -0.653 1.00 0.00 C ATOM 236 C CYS A 17 -0.690 -4.008 -2.087 1.00 0.00 C ATOM 237 O CYS A 17 -0.056 -3.005 -2.356 1.00 0.00 O ATOM 238 CB CYS A 17 -2.198 -4.805 -0.255 1.00 0.00 C ATOM 239 SG CYS A 17 -2.239 -5.573 1.380 1.00 0.00 S ATOM 0 H CYS A 17 -0.641 -2.672 0.374 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.184 -5.477 -0.603 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.758 -3.870 -0.244 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.677 -5.455 -0.987 1.00 0.00 H new ATOM 244 N CYS A 18 -1.341 -4.677 -3.011 1.00 0.00 N ATOM 245 CA CYS A 18 -1.317 -4.214 -4.433 1.00 0.00 C ATOM 246 C CYS A 18 -2.713 -3.741 -4.852 1.00 0.00 C ATOM 247 O CYS A 18 -3.649 -3.771 -4.075 1.00 0.00 O ATOM 248 CB CYS A 18 -0.880 -5.369 -5.339 1.00 0.00 C ATOM 249 SG CYS A 18 0.710 -6.022 -4.773 1.00 0.00 S ATOM 0 H CYS A 18 -1.886 -5.522 -2.840 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.614 -3.387 -4.527 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.633 -6.157 -5.327 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.796 -5.024 -6.369 1.00 0.00 H new ATOM 0 HG CYS A 18 1.549 -5.042 -4.612 1.00 0.00 H new ATOM 254 N GLU A 19 -2.852 -3.302 -6.078 1.00 0.00 N ATOM 255 CA GLU A 19 -4.177 -2.816 -6.568 1.00 0.00 C ATOM 256 C GLU A 19 -5.205 -3.948 -6.501 1.00 0.00 C ATOM 257 O GLU A 19 -6.309 -3.765 -6.024 1.00 0.00 O ATOM 258 CB GLU A 19 -4.041 -2.337 -8.014 1.00 0.00 C ATOM 259 CG GLU A 19 -5.158 -1.339 -8.328 1.00 0.00 C ATOM 260 CD GLU A 19 -4.784 0.038 -7.774 1.00 0.00 C ATOM 261 OE1 GLU A 19 -4.037 0.738 -8.437 1.00 0.00 O ATOM 262 OE2 GLU A 19 -5.251 0.367 -6.697 1.00 0.00 O ATOM 0 H GLU A 19 -2.099 -3.259 -6.765 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.511 -1.991 -5.938 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.068 -1.869 -8.163 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.095 -3.186 -8.696 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.314 -1.279 -9.405 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.096 -1.677 -7.888 1.00 0.00 H new ATOM 269 N LEU A 20 -4.852 -5.119 -6.976 1.00 0.00 N ATOM 270 CA LEU A 20 -5.807 -6.274 -6.943 1.00 0.00 C ATOM 271 C LEU A 20 -6.280 -6.516 -5.504 1.00 0.00 C ATOM 272 O LEU A 20 -7.371 -7.001 -5.272 1.00 0.00 O ATOM 273 CB LEU A 20 -5.103 -7.529 -7.467 1.00 0.00 C ATOM 274 CG LEU A 20 -6.092 -8.374 -8.271 1.00 0.00 C ATOM 275 CD1 LEU A 20 -6.253 -7.779 -9.672 1.00 0.00 C ATOM 276 CD2 LEU A 20 -5.563 -9.806 -8.386 1.00 0.00 C ATOM 0 H LEU A 20 -3.941 -5.326 -7.386 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.669 -6.048 -7.571 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.256 -7.248 -8.093 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.706 -8.110 -6.635 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.058 -8.380 -7.765 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.958 -8.382 -10.244 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.628 -6.759 -9.593 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.287 -7.772 -10.178 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.267 -10.409 -8.959 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.597 -9.798 -8.892 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.447 -10.232 -7.389 1.00 0.00 H new ATOM 288 N THR A 21 -5.464 -6.169 -4.543 1.00 0.00 N ATOM 289 CA THR A 21 -5.846 -6.358 -3.115 1.00 0.00 C ATOM 290 C THR A 21 -5.624 -5.035 -2.374 1.00 0.00 C ATOM 291 O THR A 21 -4.567 -4.817 -1.821 1.00 0.00 O ATOM 292 CB THR A 21 -4.962 -7.443 -2.494 1.00 0.00 C ATOM 293 OG1 THR A 21 -3.598 -7.044 -2.587 1.00 0.00 O ATOM 294 CG2 THR A 21 -5.168 -8.762 -3.242 1.00 0.00 C ATOM 0 H THR A 21 -4.541 -5.759 -4.689 1.00 0.00 H new ATOM 0 HA THR A 21 -6.891 -6.659 -3.041 1.00 0.00 H new ATOM 0 HB THR A 21 -5.230 -7.581 -1.447 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.544 -6.066 -2.607 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.538 -9.534 -2.799 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.214 -9.062 -3.170 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.899 -8.632 -4.290 1.00 0.00 H new ATOM 302 N PRO A 22 -6.616 -4.173 -2.386 1.00 0.00 N ATOM 303 CA PRO A 22 -6.541 -2.840 -1.717 1.00 0.00 C ATOM 304 C PRO A 22 -6.808 -2.940 -0.212 1.00 0.00 C ATOM 305 O PRO A 22 -6.924 -1.927 0.456 1.00 0.00 O ATOM 306 CB PRO A 22 -7.625 -2.030 -2.412 1.00 0.00 C ATOM 307 CG PRO A 22 -8.635 -3.016 -2.968 1.00 0.00 C ATOM 308 CD PRO A 22 -7.950 -4.380 -3.056 1.00 0.00 C ATOM 0 HA PRO A 22 -5.551 -2.391 -1.799 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.102 -1.345 -1.711 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.199 -1.423 -3.211 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.513 -3.069 -2.324 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -8.980 -2.697 -3.951 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.533 -5.151 -2.551 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.830 -4.698 -4.092 1.00 0.00 H new ATOM 316 N VAL A 23 -6.908 -4.133 0.339 1.00 0.00 N ATOM 317 CA VAL A 23 -7.165 -4.239 1.809 1.00 0.00 C ATOM 318 C VAL A 23 -6.096 -5.109 2.485 1.00 0.00 C ATOM 319 O VAL A 23 -5.629 -6.089 1.936 1.00 0.00 O ATOM 320 CB VAL A 23 -8.567 -4.816 2.047 1.00 0.00 C ATOM 321 CG1 VAL A 23 -8.676 -6.231 1.483 1.00 0.00 C ATOM 322 CG2 VAL A 23 -8.866 -4.838 3.551 1.00 0.00 C ATOM 0 H VAL A 23 -6.824 -5.020 -0.158 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.113 -3.244 2.251 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.292 -4.183 1.536 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.679 -6.619 1.664 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.483 -6.211 0.410 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.945 -6.875 1.972 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.862 -5.248 3.718 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.128 -5.459 4.060 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.821 -3.823 3.946 1.00 0.00 H new ATOM 332 N CYS A 24 -5.716 -4.744 3.683 1.00 0.00 N ATOM 333 CA CYS A 24 -4.689 -5.523 4.434 1.00 0.00 C ATOM 334 C CYS A 24 -5.310 -5.976 5.758 1.00 0.00 C ATOM 335 O CYS A 24 -5.335 -5.242 6.727 1.00 0.00 O ATOM 336 CB CYS A 24 -3.468 -4.627 4.694 1.00 0.00 C ATOM 337 SG CYS A 24 -2.205 -5.519 5.649 1.00 0.00 S ATOM 0 H CYS A 24 -6.079 -3.929 4.178 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.367 -6.394 3.863 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.046 -4.295 3.745 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.776 -3.733 5.236 1.00 0.00 H new ATOM 342 N LYS A 25 -5.820 -7.179 5.796 1.00 0.00 N ATOM 343 CA LYS A 25 -6.457 -7.690 7.047 1.00 0.00 C ATOM 344 C LYS A 25 -5.750 -8.964 7.515 1.00 0.00 C ATOM 345 O LYS A 25 -5.333 -9.780 6.718 1.00 0.00 O ATOM 346 CB LYS A 25 -7.930 -7.999 6.777 1.00 0.00 C ATOM 347 CG LYS A 25 -8.707 -6.690 6.620 1.00 0.00 C ATOM 348 CD LYS A 25 -9.153 -6.195 7.996 1.00 0.00 C ATOM 349 CE LYS A 25 -9.196 -4.665 7.999 1.00 0.00 C ATOM 350 NZ LYS A 25 -10.127 -4.197 9.064 1.00 0.00 N ATOM 0 H LYS A 25 -5.823 -7.832 5.012 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.375 -6.930 7.824 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.026 -8.602 5.874 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.346 -8.585 7.597 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.082 -5.939 6.136 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.574 -6.844 5.978 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.137 -6.597 8.238 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.465 -6.552 8.763 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.198 -4.263 8.171 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.524 -4.298 7.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.157 -3.157 9.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.080 -4.570 8.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.795 -4.536 9.989 1.00 0.00 H new ATOM 364 N ARG A 26 -5.621 -9.133 8.807 1.00 0.00 N ATOM 365 CA ARG A 26 -4.949 -10.350 9.358 1.00 0.00 C ATOM 366 C ARG A 26 -3.512 -10.438 8.833 1.00 0.00 C ATOM 367 O ARG A 26 -2.997 -11.513 8.590 1.00 0.00 O ATOM 368 CB ARG A 26 -5.726 -11.603 8.942 1.00 0.00 C ATOM 369 CG ARG A 26 -6.933 -11.781 9.866 1.00 0.00 C ATOM 370 CD ARG A 26 -7.775 -12.969 9.391 1.00 0.00 C ATOM 371 NE ARG A 26 -9.225 -12.655 9.573 1.00 0.00 N ATOM 372 CZ ARG A 26 -10.156 -13.565 9.368 1.00 0.00 C ATOM 373 NH1 ARG A 26 -9.854 -14.789 9.000 1.00 0.00 N ATOM 374 NH2 ARG A 26 -11.410 -13.242 9.536 1.00 0.00 N ATOM 0 H ARG A 26 -5.956 -8.474 9.510 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.928 -10.282 10.446 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.056 -11.513 7.907 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.080 -12.480 8.996 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.598 -11.946 10.890 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.537 -10.874 9.871 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -7.566 -13.180 8.342 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.512 -13.864 9.955 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.500 -11.716 9.862 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.879 -15.055 8.866 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -10.595 -15.473 8.848 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.659 -12.295 9.822 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -12.141 -13.936 9.381 1.00 0.00 H new ATOM 388 N GLY A 27 -2.864 -9.313 8.665 1.00 0.00 N ATOM 389 CA GLY A 27 -1.457 -9.317 8.163 1.00 0.00 C ATOM 390 C GLY A 27 -1.402 -9.952 6.772 1.00 0.00 C ATOM 391 O GLY A 27 -0.408 -10.542 6.392 1.00 0.00 O ATOM 0 H GLY A 27 -3.251 -8.389 8.855 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.073 -8.298 8.122 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.818 -9.871 8.851 1.00 0.00 H new ATOM 395 N SER A 28 -2.460 -9.831 6.012 1.00 0.00 N ATOM 396 CA SER A 28 -2.475 -10.424 4.643 1.00 0.00 C ATOM 397 C SER A 28 -3.206 -9.477 3.690 1.00 0.00 C ATOM 398 O SER A 28 -3.867 -8.554 4.119 1.00 0.00 O ATOM 399 CB SER A 28 -3.190 -11.774 4.674 1.00 0.00 C ATOM 400 OG SER A 28 -2.260 -12.789 5.028 1.00 0.00 O ATOM 0 H SER A 28 -3.316 -9.346 6.282 1.00 0.00 H new ATOM 0 HA SER A 28 -1.451 -10.570 4.299 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.009 -11.748 5.393 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.628 -11.989 3.699 1.00 0.00 H new ATOM 0 HG SER A 28 -1.626 -12.923 4.293 1.00 0.00 H new ATOM 406 N CYS A 29 -3.087 -9.691 2.404 1.00 0.00 N ATOM 407 CA CYS A 29 -3.774 -8.786 1.433 1.00 0.00 C ATOM 408 C CYS A 29 -4.931 -9.512 0.755 1.00 0.00 C ATOM 409 O CYS A 29 -4.817 -10.667 0.387 1.00 0.00 O ATOM 410 CB CYS A 29 -2.793 -8.351 0.343 1.00 0.00 C ATOM 411 SG CYS A 29 -1.443 -7.402 1.069 1.00 0.00 S ATOM 0 H CYS A 29 -2.547 -10.449 1.986 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.145 -7.921 1.983 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.397 -9.227 -0.171 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.311 -7.749 -0.404 1.00 0.00 H new ATOM 416 N VAL A 30 -6.032 -8.832 0.555 1.00 0.00 N ATOM 417 CA VAL A 30 -7.180 -9.463 -0.136 1.00 0.00 C ATOM 418 C VAL A 30 -7.963 -8.377 -0.876 1.00 0.00 C ATOM 419 O VAL A 30 -7.613 -7.202 -0.840 1.00 0.00 O ATOM 420 CB VAL A 30 -8.079 -10.193 0.873 1.00 0.00 C ATOM 421 CG1 VAL A 30 -7.250 -11.230 1.633 1.00 0.00 C ATOM 422 CG2 VAL A 30 -8.672 -9.196 1.870 1.00 0.00 C ATOM 0 H VAL A 30 -6.178 -7.865 0.844 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.820 -10.202 -0.852 1.00 0.00 H new ATOM 0 HB VAL A 30 -8.889 -10.685 0.334 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.886 -11.750 2.350 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.834 -11.950 0.929 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.439 -10.730 2.163 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.307 -9.726 2.580 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.866 -8.696 2.407 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -9.266 -8.455 1.334 1.00 0.00 H new