USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 185 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 22 LYS NZ :NH3+ 138:sc= 0.472 (180deg=-0.233) USER MOD Set 1.2: A 25 SER OG : rot -173:sc= 0.469 USER MOD Set 2.1: A 14 CYS SG : rot 129:sc= 0.527 USER MOD Set 2.2: A 17 CYS SG : rot -37:sc= -1.86 USER MOD Set 2.3: A 21 ASN : amide:sc= -1.39 K(o=-3.3,f=-4.9!) USER MOD Set 2.4: A 28 CYS SG : rot 142:sc= 1.31 USER MOD Set 2.5: A 31 CYS SG : rot -40:sc= -2.07 USER MOD Set 2.6: A 33 SER OG : rot -104:sc= 0.209 USER MOD Single : A 11 SER OG : rot -30:sc= 0.0753 USER MOD Single : A 20 GLN : amide:sc= -0.0351 K(o=-0.035,f=-1.1) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 175:sc= 0.421 (180deg=0.412) USER MOD ----------------------------------------------------------------- ATOM 102 N SER A 11 0.207 4.597 11.746 1.00 0.00 N ATOM 103 CA SER A 11 1.128 3.468 11.675 1.00 0.00 C ATOM 104 C SER A 11 0.367 2.157 11.503 1.00 0.00 C ATOM 105 O SER A 11 -0.806 2.055 11.865 1.00 0.00 O ATOM 106 CB SER A 11 1.992 3.408 12.936 1.00 0.00 C ATOM 107 OG SER A 11 1.191 3.299 14.099 1.00 0.00 O ATOM 0 HA SER A 11 1.773 3.610 10.808 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.669 2.556 12.876 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.611 4.303 12.999 1.00 0.00 H new ATOM 0 HG SER A 11 0.334 3.749 13.949 1.00 0.00 H new ATOM 113 N TRP A 12 1.042 1.157 10.949 1.00 0.00 N ATOM 114 CA TRP A 12 0.430 -0.149 10.728 1.00 0.00 C ATOM 115 C TRP A 12 1.344 -1.267 11.217 1.00 0.00 C ATOM 116 O TRP A 12 2.403 -1.514 10.639 1.00 0.00 O ATOM 117 CB TRP A 12 0.115 -0.343 9.244 1.00 0.00 C ATOM 118 CG TRP A 12 1.321 -0.235 8.361 1.00 0.00 C ATOM 119 CD1 TRP A 12 1.847 0.908 7.829 1.00 0.00 C ATOM 120 CD2 TRP A 12 2.150 -1.310 7.907 1.00 0.00 C ATOM 121 NE1 TRP A 12 2.953 0.607 7.071 1.00 0.00 N ATOM 122 CE2 TRP A 12 3.160 -0.747 7.104 1.00 0.00 C ATOM 123 CE3 TRP A 12 2.138 -2.694 8.102 1.00 0.00 C ATOM 124 CZ2 TRP A 12 4.146 -1.520 6.497 1.00 0.00 C ATOM 125 CZ3 TRP A 12 3.117 -3.460 7.499 1.00 0.00 C ATOM 126 CH2 TRP A 12 4.110 -2.872 6.705 1.00 0.00 C ATOM 0 H TRP A 12 2.013 1.225 10.644 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.499 -0.189 11.297 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.343 -1.322 9.102 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.620 0.401 8.936 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.452 1.902 7.982 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.527 1.282 6.566 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.377 -3.156 8.713 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.912 -1.069 5.884 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.117 -4.530 7.642 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.862 -3.498 6.248 1.00 0.00 H new ATOM 137 N ASP A 13 0.928 -1.941 12.284 1.00 0.00 N ATOM 138 CA ASP A 13 1.709 -3.035 12.849 1.00 0.00 C ATOM 139 C ASP A 13 1.680 -4.254 11.933 1.00 0.00 C ATOM 140 O ASP A 13 0.611 -4.729 11.547 1.00 0.00 O ATOM 141 CB ASP A 13 1.176 -3.409 14.233 1.00 0.00 C ATOM 142 CG ASP A 13 -0.273 -3.853 14.194 1.00 0.00 C ATOM 143 OD1 ASP A 13 -1.149 -2.999 13.941 1.00 0.00 O ATOM 144 OD2 ASP A 13 -0.532 -5.054 14.418 1.00 0.00 O ATOM 0 H ASP A 13 0.055 -1.749 12.775 1.00 0.00 H new ATOM 0 HA ASP A 13 2.742 -2.699 12.944 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.787 -4.209 14.651 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.273 -2.553 14.900 1.00 0.00 H new ATOM 149 N CYS A 14 2.861 -4.756 11.587 1.00 0.00 N ATOM 150 CA CYS A 14 2.972 -5.919 10.714 1.00 0.00 C ATOM 151 C CYS A 14 2.490 -7.180 11.425 1.00 0.00 C ATOM 152 O CYS A 14 2.487 -7.249 12.653 1.00 0.00 O ATOM 153 CB CYS A 14 4.420 -6.101 10.255 1.00 0.00 C ATOM 154 SG CYS A 14 4.724 -7.655 9.354 1.00 0.00 S ATOM 0 H CYS A 14 3.755 -4.376 11.898 1.00 0.00 H new ATOM 0 HA CYS A 14 2.340 -5.750 9.842 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.695 -5.263 9.615 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.074 -6.065 11.127 1.00 0.00 H new ATOM 0 HG CYS A 14 5.331 -7.396 8.234 1.00 0.00 H new ATOM 159 N GLU A 15 2.083 -8.175 10.642 1.00 0.00 N ATOM 160 CA GLU A 15 1.598 -9.433 11.197 1.00 0.00 C ATOM 161 C GLU A 15 2.539 -10.582 10.843 1.00 0.00 C ATOM 162 O GLU A 15 2.605 -11.586 11.553 1.00 0.00 O ATOM 163 CB GLU A 15 0.190 -9.735 10.680 1.00 0.00 C ATOM 164 CG GLU A 15 -0.815 -8.634 10.975 1.00 0.00 C ATOM 165 CD GLU A 15 -1.482 -8.800 12.327 1.00 0.00 C ATOM 166 OE1 GLU A 15 -0.841 -9.360 13.241 1.00 0.00 O ATOM 167 OE2 GLU A 15 -2.645 -8.369 12.472 1.00 0.00 O ATOM 0 H GLU A 15 2.080 -8.134 9.623 1.00 0.00 H new ATOM 0 HA GLU A 15 1.565 -9.334 12.282 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.234 -9.896 9.603 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.161 -10.665 11.127 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.311 -7.668 10.939 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.578 -8.625 10.196 1.00 0.00 H new ATOM 174 N LEU A 16 3.263 -10.427 9.741 1.00 0.00 N ATOM 175 CA LEU A 16 4.200 -11.451 9.291 1.00 0.00 C ATOM 176 C LEU A 16 5.296 -11.679 10.327 1.00 0.00 C ATOM 177 O LEU A 16 5.580 -12.815 10.706 1.00 0.00 O ATOM 178 CB LEU A 16 4.823 -11.048 7.953 1.00 0.00 C ATOM 179 CG LEU A 16 5.216 -12.196 7.022 1.00 0.00 C ATOM 180 CD1 LEU A 16 5.149 -11.752 5.569 1.00 0.00 C ATOM 181 CD2 LEU A 16 6.608 -12.706 7.363 1.00 0.00 C ATOM 0 H LEU A 16 3.220 -9.602 9.142 1.00 0.00 H new ATOM 0 HA LEU A 16 3.648 -12.382 9.162 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.118 -10.405 7.426 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.712 -10.450 8.154 1.00 0.00 H new ATOM 0 HG LEU A 16 4.507 -13.012 7.163 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.432 -12.582 4.922 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.133 -11.436 5.331 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.834 -10.919 5.411 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.871 -13.523 6.691 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.330 -11.897 7.251 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.622 -13.065 8.392 1.00 0.00 H new ATOM 193 N CYS A 17 5.908 -10.591 10.782 1.00 0.00 N ATOM 194 CA CYS A 17 6.972 -10.671 11.776 1.00 0.00 C ATOM 195 C CYS A 17 6.562 -9.973 13.070 1.00 0.00 C ATOM 196 O CYS A 17 7.309 -9.966 14.048 1.00 0.00 O ATOM 197 CB CYS A 17 8.256 -10.043 11.230 1.00 0.00 C ATOM 198 SG CYS A 17 8.106 -8.273 10.828 1.00 0.00 S ATOM 0 H CYS A 17 5.685 -9.643 10.478 1.00 0.00 H new ATOM 0 HA CYS A 17 7.153 -11.724 11.994 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.051 -10.172 11.964 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.559 -10.584 10.334 1.00 0.00 H new ATOM 0 HG CYS A 17 6.927 -8.039 10.332 1.00 0.00 H new ATOM 203 N LEU A 18 5.369 -9.387 13.066 1.00 0.00 N ATOM 204 CA LEU A 18 4.858 -8.687 14.239 1.00 0.00 C ATOM 205 C LEU A 18 5.754 -7.507 14.603 1.00 0.00 C ATOM 206 O LEU A 18 6.123 -7.329 15.764 1.00 0.00 O ATOM 207 CB LEU A 18 4.753 -9.647 15.426 1.00 0.00 C ATOM 208 CG LEU A 18 3.659 -10.711 15.333 1.00 0.00 C ATOM 209 CD1 LEU A 18 2.291 -10.060 15.201 1.00 0.00 C ATOM 210 CD2 LEU A 18 3.922 -11.645 14.161 1.00 0.00 C ATOM 0 H LEU A 18 4.739 -9.383 12.264 1.00 0.00 H new ATOM 0 HA LEU A 18 3.865 -8.306 13.999 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.712 -10.150 15.547 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.585 -9.060 16.329 1.00 0.00 H new ATOM 0 HG LEU A 18 3.672 -11.299 16.251 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.525 -10.833 15.136 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.101 -9.433 16.072 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.265 -9.447 14.300 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.134 -12.396 14.110 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.937 -11.071 13.235 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.884 -12.138 14.298 1.00 0.00 H new ATOM 222 N VAL A 19 6.100 -6.703 13.603 1.00 0.00 N ATOM 223 CA VAL A 19 6.951 -5.538 13.817 1.00 0.00 C ATOM 224 C VAL A 19 6.243 -4.256 13.394 1.00 0.00 C ATOM 225 O VAL A 19 5.782 -4.136 12.260 1.00 0.00 O ATOM 226 CB VAL A 19 8.276 -5.660 13.041 1.00 0.00 C ATOM 227 CG1 VAL A 19 9.021 -4.334 13.046 1.00 0.00 C ATOM 228 CG2 VAL A 19 9.137 -6.767 13.630 1.00 0.00 C ATOM 0 H VAL A 19 5.804 -6.837 12.636 1.00 0.00 H new ATOM 0 HA VAL A 19 7.167 -5.495 14.885 1.00 0.00 H new ATOM 0 HB VAL A 19 8.050 -5.918 12.007 1.00 0.00 H new ATOM 0 HG11 VAL A 19 9.955 -4.439 12.493 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.404 -3.568 12.575 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.239 -4.043 14.074 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.069 -6.840 13.070 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.357 -6.541 14.673 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.602 -7.715 13.569 1.00 0.00 H new ATOM 238 N GLN A 20 6.162 -3.300 14.315 1.00 0.00 N ATOM 239 CA GLN A 20 5.510 -2.026 14.036 1.00 0.00 C ATOM 240 C GLN A 20 6.168 -1.325 12.852 1.00 0.00 C ATOM 241 O GLN A 20 7.355 -1.511 12.590 1.00 0.00 O ATOM 242 CB GLN A 20 5.560 -1.123 15.270 1.00 0.00 C ATOM 243 CG GLN A 20 4.696 0.122 15.149 1.00 0.00 C ATOM 244 CD GLN A 20 5.232 1.285 15.960 1.00 0.00 C ATOM 245 OE1 GLN A 20 6.083 1.109 16.833 1.00 0.00 O ATOM 246 NE2 GLN A 20 4.737 2.484 15.675 1.00 0.00 N ATOM 0 H GLN A 20 6.539 -3.384 15.259 1.00 0.00 H new ATOM 0 HA GLN A 20 4.469 -2.227 13.783 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.239 -1.694 16.141 1.00 0.00 H new ATOM 0 HB3 GLN A 20 6.592 -0.823 15.448 1.00 0.00 H new ATOM 0 HG2 GLN A 20 4.631 0.414 14.101 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.683 -0.110 15.479 1.00 0.00 H new ATOM 0 HE21 GLN A 20 4.033 2.584 14.944 1.00 0.00 H new ATOM 0 HE22 GLN A 20 5.061 3.304 16.187 1.00 0.00 H new ATOM 255 N ASN A 21 5.387 -0.518 12.140 1.00 0.00 N ATOM 256 CA ASN A 21 5.894 0.210 10.983 1.00 0.00 C ATOM 257 C ASN A 21 5.320 1.623 10.936 1.00 0.00 C ATOM 258 O ASN A 21 4.391 1.953 11.672 1.00 0.00 O ATOM 259 CB ASN A 21 5.548 -0.537 9.693 1.00 0.00 C ATOM 260 CG ASN A 21 6.463 -1.721 9.448 1.00 0.00 C ATOM 261 OD1 ASN A 21 7.427 -1.628 8.688 1.00 0.00 O ATOM 262 ND2 ASN A 21 6.163 -2.843 10.091 1.00 0.00 N ATOM 0 H ASN A 21 4.402 -0.352 12.344 1.00 0.00 H new ATOM 0 HA ASN A 21 6.978 0.280 11.075 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.516 -0.883 9.742 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.614 0.150 8.850 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.741 -3.674 9.965 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.354 -2.875 10.711 1.00 0.00 H new ATOM 269 N LYS A 22 5.881 2.454 10.063 1.00 0.00 N ATOM 270 CA LYS A 22 5.425 3.831 9.917 1.00 0.00 C ATOM 271 C LYS A 22 4.502 3.974 8.711 1.00 0.00 C ATOM 272 O LYS A 22 4.673 3.289 7.702 1.00 0.00 O ATOM 273 CB LYS A 22 6.622 4.773 9.770 1.00 0.00 C ATOM 274 CG LYS A 22 7.021 5.030 8.327 1.00 0.00 C ATOM 275 CD LYS A 22 8.226 5.951 8.236 1.00 0.00 C ATOM 276 CE LYS A 22 9.435 5.357 8.942 1.00 0.00 C ATOM 277 NZ LYS A 22 9.789 4.015 8.403 1.00 0.00 N ATOM 0 H LYS A 22 6.652 2.197 9.446 1.00 0.00 H new ATOM 0 HA LYS A 22 4.866 4.099 10.814 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.386 5.724 10.248 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.473 4.351 10.304 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.248 4.083 7.837 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.182 5.473 7.790 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.468 6.133 7.189 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.982 6.916 8.680 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.286 6.029 8.831 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.229 5.277 10.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.822 3.941 8.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.448 3.279 9.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.345 3.887 7.471 1.00 0.00 H new ATOM 291 N ALA A 23 3.524 4.867 8.822 1.00 0.00 N ATOM 292 CA ALA A 23 2.577 5.101 7.739 1.00 0.00 C ATOM 293 C ALA A 23 3.301 5.391 6.429 1.00 0.00 C ATOM 294 O ALA A 23 2.926 4.877 5.375 1.00 0.00 O ATOM 295 CB ALA A 23 1.644 6.249 8.094 1.00 0.00 C ATOM 0 H ALA A 23 3.367 5.440 9.651 1.00 0.00 H new ATOM 0 HA ALA A 23 1.986 4.195 7.604 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.942 6.413 7.277 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.093 6.003 9.002 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.228 7.155 8.258 1.00 0.00 H new ATOM 301 N ASP A 24 4.338 6.217 6.502 1.00 0.00 N ATOM 302 CA ASP A 24 5.115 6.575 5.321 1.00 0.00 C ATOM 303 C ASP A 24 5.539 5.329 4.551 1.00 0.00 C ATOM 304 O ASP A 24 5.385 5.258 3.332 1.00 0.00 O ATOM 305 CB ASP A 24 6.349 7.386 5.722 1.00 0.00 C ATOM 306 CG ASP A 24 7.422 7.376 4.651 1.00 0.00 C ATOM 307 OD1 ASP A 24 7.090 7.090 3.482 1.00 0.00 O ATOM 308 OD2 ASP A 24 8.594 7.653 4.983 1.00 0.00 O ATOM 0 H ASP A 24 4.660 6.652 7.367 1.00 0.00 H new ATOM 0 HA ASP A 24 4.484 7.184 4.673 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.053 8.415 5.926 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.760 6.983 6.648 1.00 0.00 H new ATOM 313 N SER A 25 6.075 4.348 5.271 1.00 0.00 N ATOM 314 CA SER A 25 6.525 3.106 4.655 1.00 0.00 C ATOM 315 C SER A 25 5.339 2.282 4.161 1.00 0.00 C ATOM 316 O SER A 25 4.425 1.969 4.924 1.00 0.00 O ATOM 317 CB SER A 25 7.349 2.287 5.651 1.00 0.00 C ATOM 318 OG SER A 25 8.605 2.897 5.896 1.00 0.00 O ATOM 0 H SER A 25 6.208 4.390 6.281 1.00 0.00 H new ATOM 0 HA SER A 25 7.150 3.361 3.799 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.800 2.188 6.588 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.500 1.280 5.262 1.00 0.00 H new ATOM 0 HG SER A 25 9.155 2.302 6.447 1.00 0.00 H new ATOM 324 N THR A 26 5.361 1.935 2.878 1.00 0.00 N ATOM 325 CA THR A 26 4.289 1.149 2.281 1.00 0.00 C ATOM 326 C THR A 26 4.441 -0.331 2.612 1.00 0.00 C ATOM 327 O THR A 26 3.455 -1.063 2.700 1.00 0.00 O ATOM 328 CB THR A 26 4.253 1.320 0.751 1.00 0.00 C ATOM 329 OG1 THR A 26 5.528 0.989 0.190 1.00 0.00 O ATOM 330 CG2 THR A 26 3.882 2.747 0.374 1.00 0.00 C ATOM 0 H THR A 26 6.110 2.186 2.232 1.00 0.00 H new ATOM 0 HA THR A 26 3.354 1.518 2.703 1.00 0.00 H new ATOM 0 HB THR A 26 3.495 0.647 0.351 1.00 0.00 H new ATOM 0 HG1 THR A 26 5.496 1.099 -0.783 1.00 0.00 H new ATOM 0 HG21 THR A 26 3.863 2.843 -0.712 1.00 0.00 H new ATOM 0 HG22 THR A 26 2.898 2.986 0.777 1.00 0.00 H new ATOM 0 HG23 THR A 26 4.619 3.436 0.786 1.00 0.00 H new ATOM 338 N LYS A 27 5.683 -0.766 2.796 1.00 0.00 N ATOM 339 CA LYS A 27 5.965 -2.160 3.120 1.00 0.00 C ATOM 340 C LYS A 27 6.707 -2.270 4.448 1.00 0.00 C ATOM 341 O LYS A 27 7.086 -1.262 5.045 1.00 0.00 O ATOM 342 CB LYS A 27 6.793 -2.806 2.006 1.00 0.00 C ATOM 343 CG LYS A 27 8.209 -2.266 1.909 1.00 0.00 C ATOM 344 CD LYS A 27 9.085 -3.152 1.039 1.00 0.00 C ATOM 345 CE LYS A 27 10.558 -2.807 1.198 1.00 0.00 C ATOM 346 NZ LYS A 27 10.917 -1.558 0.471 1.00 0.00 N ATOM 0 H LYS A 27 6.510 -0.174 2.726 1.00 0.00 H new ATOM 0 HA LYS A 27 5.015 -2.686 3.210 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.834 -3.882 2.173 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.288 -2.651 1.053 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.187 -1.257 1.497 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.641 -2.193 2.907 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.924 -4.197 1.304 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.794 -3.040 -0.006 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.792 -2.691 2.256 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.166 -3.631 0.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.929 -1.357 0.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.718 -1.677 -0.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.355 -0.766 0.843 1.00 0.00 H new ATOM 360 N CYS A 28 6.913 -3.501 4.905 1.00 0.00 N ATOM 361 CA CYS A 28 7.611 -3.743 6.162 1.00 0.00 C ATOM 362 C CYS A 28 9.111 -3.510 6.006 1.00 0.00 C ATOM 363 O CYS A 28 9.606 -3.304 4.897 1.00 0.00 O ATOM 364 CB CYS A 28 7.353 -5.172 6.645 1.00 0.00 C ATOM 365 SG CYS A 28 7.587 -5.405 8.436 1.00 0.00 S ATOM 0 H CYS A 28 6.606 -4.346 4.423 1.00 0.00 H new ATOM 0 HA CYS A 28 7.228 -3.041 6.902 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.333 -5.454 6.383 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.019 -5.850 6.111 1.00 0.00 H new ATOM 0 HG CYS A 28 6.687 -6.227 8.888 1.00 0.00 H new ATOM 370 N LEU A 29 9.828 -3.545 7.123 1.00 0.00 N ATOM 371 CA LEU A 29 11.272 -3.338 7.111 1.00 0.00 C ATOM 372 C LEU A 29 12.012 -4.643 7.387 1.00 0.00 C ATOM 373 O LEU A 29 13.083 -4.890 6.834 1.00 0.00 O ATOM 374 CB LEU A 29 11.665 -2.286 8.150 1.00 0.00 C ATOM 375 CG LEU A 29 11.532 -2.706 9.614 1.00 0.00 C ATOM 376 CD1 LEU A 29 12.445 -1.867 10.495 1.00 0.00 C ATOM 377 CD2 LEU A 29 10.086 -2.586 10.074 1.00 0.00 C ATOM 0 H LEU A 29 9.434 -3.715 8.048 1.00 0.00 H new ATOM 0 HA LEU A 29 11.555 -2.984 6.120 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.700 -1.994 7.969 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.051 -1.399 7.990 1.00 0.00 H new ATOM 0 HG LEU A 29 11.835 -3.749 9.702 1.00 0.00 H new ATOM 0 HD11 LEU A 29 12.337 -2.180 11.533 1.00 0.00 H new ATOM 0 HD12 LEU A 29 13.480 -2.003 10.181 1.00 0.00 H new ATOM 0 HD13 LEU A 29 12.174 -0.815 10.403 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.010 -2.889 11.118 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.756 -1.552 9.971 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.455 -3.231 9.462 1.00 0.00 H new ATOM 389 N ALA A 30 11.432 -5.475 8.246 1.00 0.00 N ATOM 390 CA ALA A 30 12.033 -6.757 8.593 1.00 0.00 C ATOM 391 C ALA A 30 11.740 -7.807 7.527 1.00 0.00 C ATOM 392 O ALA A 30 12.655 -8.342 6.899 1.00 0.00 O ATOM 393 CB ALA A 30 11.532 -7.225 9.950 1.00 0.00 C ATOM 0 H ALA A 30 10.546 -5.284 8.714 1.00 0.00 H new ATOM 0 HA ALA A 30 13.113 -6.622 8.645 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.989 -8.183 10.196 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.799 -6.490 10.710 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.448 -7.337 9.919 1.00 0.00 H new ATOM 399 N CYS A 31 10.459 -8.099 7.327 1.00 0.00 N ATOM 400 CA CYS A 31 10.045 -9.087 6.338 1.00 0.00 C ATOM 401 C CYS A 31 9.754 -8.422 4.995 1.00 0.00 C ATOM 402 O CYS A 31 9.430 -9.095 4.017 1.00 0.00 O ATOM 403 CB CYS A 31 8.805 -9.839 6.826 1.00 0.00 C ATOM 404 SG CYS A 31 7.344 -8.780 7.079 1.00 0.00 S ATOM 0 H CYS A 31 9.690 -7.665 7.837 1.00 0.00 H new ATOM 0 HA CYS A 31 10.862 -9.796 6.204 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.556 -10.616 6.103 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.043 -10.341 7.764 1.00 0.00 H new ATOM 0 HG CYS A 31 7.712 -7.653 7.612 1.00 0.00 H new ATOM 409 N GLU A 32 9.873 -7.099 4.958 1.00 0.00 N ATOM 410 CA GLU A 32 9.622 -6.344 3.735 1.00 0.00 C ATOM 411 C GLU A 32 8.357 -6.840 3.040 1.00 0.00 C ATOM 412 O GLU A 32 8.288 -6.885 1.812 1.00 0.00 O ATOM 413 CB GLU A 32 10.817 -6.457 2.786 1.00 0.00 C ATOM 414 CG GLU A 32 11.080 -7.874 2.305 1.00 0.00 C ATOM 415 CD GLU A 32 12.211 -7.948 1.297 1.00 0.00 C ATOM 416 OE1 GLU A 32 12.627 -6.883 0.795 1.00 0.00 O ATOM 417 OE2 GLU A 32 12.679 -9.069 1.011 1.00 0.00 O ATOM 0 H GLU A 32 10.141 -6.528 5.759 1.00 0.00 H new ATOM 0 HA GLU A 32 9.480 -5.298 4.006 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.646 -5.815 1.922 1.00 0.00 H new ATOM 0 HB3 GLU A 32 11.708 -6.082 3.290 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.319 -8.506 3.161 1.00 0.00 H new ATOM 0 HG3 GLU A 32 10.172 -8.276 1.856 1.00 0.00 H new ATOM 424 N SER A 33 7.359 -7.211 3.835 1.00 0.00 N ATOM 425 CA SER A 33 6.097 -7.707 3.297 1.00 0.00 C ATOM 426 C SER A 33 5.164 -6.552 2.947 1.00 0.00 C ATOM 427 O SER A 33 5.185 -5.505 3.594 1.00 0.00 O ATOM 428 CB SER A 33 5.420 -8.638 4.305 1.00 0.00 C ATOM 429 OG SER A 33 4.666 -7.902 5.252 1.00 0.00 O ATOM 0 H SER A 33 7.399 -7.178 4.854 1.00 0.00 H new ATOM 0 HA SER A 33 6.313 -8.265 2.386 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.768 -9.336 3.779 1.00 0.00 H new ATOM 0 HB3 SER A 33 6.175 -9.233 4.819 1.00 0.00 H new ATOM 0 HG SER A 33 5.151 -7.870 6.103 1.00 0.00 H new ATOM 435 N ALA A 34 4.346 -6.751 1.919 1.00 0.00 N ATOM 436 CA ALA A 34 3.404 -5.728 1.483 1.00 0.00 C ATOM 437 C ALA A 34 2.334 -5.481 2.542 1.00 0.00 C ATOM 438 O ALA A 34 1.787 -6.421 3.119 1.00 0.00 O ATOM 439 CB ALA A 34 2.761 -6.130 0.164 1.00 0.00 C ATOM 0 H ALA A 34 4.317 -7.612 1.372 1.00 0.00 H new ATOM 0 HA ALA A 34 3.956 -4.799 1.337 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.060 -5.357 -0.150 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.533 -6.249 -0.596 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.229 -7.073 0.291 1.00 0.00 H new ATOM 445 N LYS A 35 2.041 -4.210 2.794 1.00 0.00 N ATOM 446 CA LYS A 35 1.036 -3.837 3.783 1.00 0.00 C ATOM 447 C LYS A 35 -0.349 -4.315 3.358 1.00 0.00 C ATOM 448 O LYS A 35 -0.747 -4.191 2.199 1.00 0.00 O ATOM 449 CB LYS A 35 1.024 -2.320 3.982 1.00 0.00 C ATOM 450 CG LYS A 35 0.212 -1.871 5.184 1.00 0.00 C ATOM 451 CD LYS A 35 -0.092 -0.383 5.127 1.00 0.00 C ATOM 452 CE LYS A 35 -1.184 0.001 6.113 1.00 0.00 C ATOM 453 NZ LYS A 35 -1.147 1.452 6.445 1.00 0.00 N ATOM 0 H LYS A 35 2.486 -3.420 2.327 1.00 0.00 H new ATOM 0 HA LYS A 35 1.295 -4.319 4.726 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.050 -1.969 4.095 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.622 -1.848 3.086 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.721 -2.433 5.224 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.760 -2.097 6.099 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.813 0.183 5.347 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.400 -0.112 4.117 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.158 -0.250 5.692 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.071 -0.583 7.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.957 1.690 7.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.262 1.671 6.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.196 2.010 5.569 1.00 0.00 H new ATOM 467 N PRO A 36 -1.103 -4.874 4.316 1.00 0.00 N ATOM 468 CA PRO A 36 -2.456 -5.380 4.065 1.00 0.00 C ATOM 469 C PRO A 36 -3.453 -4.258 3.798 1.00 0.00 C ATOM 470 O PRO A 36 -4.648 -4.503 3.633 1.00 0.00 O ATOM 471 CB PRO A 36 -2.808 -6.110 5.364 1.00 0.00 C ATOM 472 CG PRO A 36 -1.969 -5.455 6.406 1.00 0.00 C ATOM 473 CD PRO A 36 -0.693 -5.054 5.719 1.00 0.00 C ATOM 0 HA PRO A 36 -2.497 -6.014 3.179 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -3.869 -6.018 5.595 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.589 -7.175 5.291 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -2.476 -4.586 6.826 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -1.770 -6.137 7.232 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.282 -4.136 6.139 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.075 -5.821 5.818 1.00 0.00 H new