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 14 CYS SG : rot 147:sc= 0.207 USER MOD Set 1.2: A 17 CYS SG : rot -48:sc= -3.21! USER MOD Set 1.3: A 21 ASN : amide:sc= -1.24 X(o=-2.8,f=-3.1) USER MOD Set 1.4: A 28 CYS SG : rot -157:sc= 0.407 USER MOD Set 1.5: A 31 CYS SG : rot -97:sc= -0.444 USER MOD Set 1.6: A 33 SER OG : rot -118:sc= 1.44 USER MOD Single : A 11 SER OG : rot -32:sc= 0.00338 USER MOD Single : A 20 GLN : amide:sc= -0.002 X(o=-0.002,f=-0.39) USER MOD Single : A 22 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0162) USER MOD Single : A 25 SER OG : rot 180:sc= 0 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+ 174:sc= 0.109 (180deg=0.0999) USER MOD ----------------------------------------------------------------- ATOM 102 N SER A 11 0.673 4.848 12.007 1.00 0.00 N ATOM 103 CA SER A 11 1.575 3.732 11.748 1.00 0.00 C ATOM 104 C SER A 11 0.818 2.407 11.763 1.00 0.00 C ATOM 105 O SER A 11 -0.200 2.269 12.441 1.00 0.00 O ATOM 106 CB SER A 11 2.697 3.703 12.788 1.00 0.00 C ATOM 107 OG SER A 11 2.197 3.353 14.067 1.00 0.00 O ATOM 0 HA SER A 11 2.010 3.871 10.758 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.461 2.987 12.484 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.178 4.680 12.837 1.00 0.00 H new ATOM 0 HG SER A 11 1.279 3.682 14.160 1.00 0.00 H new ATOM 113 N TRP A 12 1.324 1.436 11.012 1.00 0.00 N ATOM 114 CA TRP A 12 0.697 0.121 10.938 1.00 0.00 C ATOM 115 C TRP A 12 1.628 -0.957 11.481 1.00 0.00 C ATOM 116 O TRP A 12 2.838 -0.916 11.258 1.00 0.00 O ATOM 117 CB TRP A 12 0.310 -0.202 9.494 1.00 0.00 C ATOM 118 CG TRP A 12 1.462 -0.122 8.539 1.00 0.00 C ATOM 119 CD1 TRP A 12 2.109 1.009 8.127 1.00 0.00 C ATOM 120 CD2 TRP A 12 2.103 -1.217 7.875 1.00 0.00 C ATOM 121 NE1 TRP A 12 3.112 0.683 7.247 1.00 0.00 N ATOM 122 CE2 TRP A 12 3.130 -0.676 7.076 1.00 0.00 C ATOM 123 CE3 TRP A 12 1.910 -2.601 7.879 1.00 0.00 C ATOM 124 CZ2 TRP A 12 3.958 -1.473 6.290 1.00 0.00 C ATOM 125 CZ3 TRP A 12 2.733 -3.390 7.098 1.00 0.00 C ATOM 126 CH2 TRP A 12 3.747 -2.825 6.313 1.00 0.00 C ATOM 0 H TRP A 12 2.167 1.534 10.446 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.203 0.140 11.552 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.116 -1.204 9.455 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.469 0.488 9.171 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.867 2.012 8.446 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.742 1.346 6.794 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.132 -3.046 8.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.739 -1.039 5.683 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.592 -4.461 7.093 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.374 -3.469 5.714 1.00 0.00 H new ATOM 137 N ASP A 13 1.057 -1.921 12.195 1.00 0.00 N ATOM 138 CA ASP A 13 1.836 -3.012 12.769 1.00 0.00 C ATOM 139 C ASP A 13 1.738 -4.264 11.904 1.00 0.00 C ATOM 140 O ASP A 13 0.656 -4.823 11.721 1.00 0.00 O ATOM 141 CB ASP A 13 1.355 -3.319 14.188 1.00 0.00 C ATOM 142 CG ASP A 13 -0.132 -3.610 14.245 1.00 0.00 C ATOM 143 OD1 ASP A 13 -0.918 -2.787 13.732 1.00 0.00 O ATOM 144 OD2 ASP A 13 -0.510 -4.662 14.804 1.00 0.00 O ATOM 0 H ASP A 13 0.057 -1.969 12.390 1.00 0.00 H new ATOM 0 HA ASP A 13 2.879 -2.699 12.807 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.905 -4.176 14.578 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.582 -2.473 14.836 1.00 0.00 H new ATOM 149 N CYS A 14 2.875 -4.700 11.371 1.00 0.00 N ATOM 150 CA CYS A 14 2.918 -5.885 10.523 1.00 0.00 C ATOM 151 C CYS A 14 2.447 -7.118 11.288 1.00 0.00 C ATOM 152 O CYS A 14 2.513 -7.162 12.516 1.00 0.00 O ATOM 153 CB CYS A 14 4.337 -6.108 9.996 1.00 0.00 C ATOM 154 SG CYS A 14 4.534 -7.629 9.013 1.00 0.00 S ATOM 0 H CYS A 14 3.779 -4.250 11.512 1.00 0.00 H new ATOM 0 HA CYS A 14 2.246 -5.724 9.680 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.625 -5.253 9.384 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.026 -6.142 10.840 1.00 0.00 H new ATOM 0 HG CYS A 14 5.421 -7.433 8.083 1.00 0.00 H new ATOM 159 N GLU A 15 1.973 -8.119 10.552 1.00 0.00 N ATOM 160 CA GLU A 15 1.491 -9.352 11.161 1.00 0.00 C ATOM 161 C GLU A 15 2.436 -10.513 10.862 1.00 0.00 C ATOM 162 O GLU A 15 2.672 -11.371 11.713 1.00 0.00 O ATOM 163 CB GLU A 15 0.085 -9.682 10.654 1.00 0.00 C ATOM 164 CG GLU A 15 -0.965 -8.665 11.069 1.00 0.00 C ATOM 165 CD GLU A 15 -1.339 -8.776 12.534 1.00 0.00 C ATOM 166 OE1 GLU A 15 -0.475 -9.186 13.338 1.00 0.00 O ATOM 167 OE2 GLU A 15 -2.495 -8.453 12.877 1.00 0.00 O ATOM 0 H GLU A 15 1.913 -8.099 9.534 1.00 0.00 H new ATOM 0 HA GLU A 15 1.455 -9.204 12.240 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.106 -9.747 9.566 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.205 -10.664 11.026 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.592 -7.661 10.868 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.858 -8.801 10.459 1.00 0.00 H new ATOM 174 N LEU A 16 2.974 -10.532 9.647 1.00 0.00 N ATOM 175 CA LEU A 16 3.893 -11.586 9.234 1.00 0.00 C ATOM 176 C LEU A 16 5.032 -11.740 10.238 1.00 0.00 C ATOM 177 O LEU A 16 5.275 -12.830 10.755 1.00 0.00 O ATOM 178 CB LEU A 16 4.459 -11.281 7.846 1.00 0.00 C ATOM 179 CG LEU A 16 5.092 -12.460 7.106 1.00 0.00 C ATOM 180 CD1 LEU A 16 4.033 -13.484 6.728 1.00 0.00 C ATOM 181 CD2 LEU A 16 5.834 -11.976 5.869 1.00 0.00 C ATOM 0 H LEU A 16 2.789 -9.829 8.931 1.00 0.00 H new ATOM 0 HA LEU A 16 3.338 -12.523 9.195 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.656 -10.879 7.228 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.208 -10.496 7.946 1.00 0.00 H new ATOM 0 HG LEU A 16 5.810 -12.939 7.772 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.502 -14.316 6.202 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.546 -13.854 7.630 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.291 -13.018 6.080 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.278 -12.828 5.355 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.136 -11.472 5.200 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.620 -11.281 6.165 1.00 0.00 H new ATOM 193 N CYS A 17 5.726 -10.640 10.510 1.00 0.00 N ATOM 194 CA CYS A 17 6.838 -10.650 11.452 1.00 0.00 C ATOM 195 C CYS A 17 6.429 -10.025 12.783 1.00 0.00 C ATOM 196 O CYS A 17 7.184 -10.060 13.756 1.00 0.00 O ATOM 197 CB CYS A 17 8.035 -9.898 10.869 1.00 0.00 C ATOM 198 SG CYS A 17 7.758 -8.110 10.654 1.00 0.00 S ATOM 0 H CYS A 17 5.537 -9.730 10.091 1.00 0.00 H new ATOM 0 HA CYS A 17 7.121 -11.687 11.630 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.896 -10.045 11.521 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.289 -10.334 9.903 1.00 0.00 H new ATOM 0 HG CYS A 17 6.614 -7.915 10.069 1.00 0.00 H new ATOM 203 N LEU A 18 5.230 -9.454 12.818 1.00 0.00 N ATOM 204 CA LEU A 18 4.720 -8.820 14.029 1.00 0.00 C ATOM 205 C LEU A 18 5.609 -7.655 14.451 1.00 0.00 C ATOM 206 O LEU A 18 5.986 -7.539 15.617 1.00 0.00 O ATOM 207 CB LEU A 18 4.627 -9.843 15.163 1.00 0.00 C ATOM 208 CG LEU A 18 3.413 -10.772 15.131 1.00 0.00 C ATOM 209 CD1 LEU A 18 3.420 -11.700 16.336 1.00 0.00 C ATOM 210 CD2 LEU A 18 2.124 -9.965 15.085 1.00 0.00 C ATOM 0 H LEU A 18 4.593 -9.417 12.022 1.00 0.00 H new ATOM 0 HA LEU A 18 3.724 -8.432 13.814 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.529 -10.455 15.148 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.623 -9.305 16.111 1.00 0.00 H new ATOM 0 HG LEU A 18 3.469 -11.380 14.228 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.549 -12.354 16.297 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.328 -12.304 16.325 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.389 -11.108 17.251 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.271 -10.643 15.063 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.060 -9.331 15.969 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.116 -9.342 14.190 1.00 0.00 H new ATOM 222 N VAL A 19 5.941 -6.794 13.494 1.00 0.00 N ATOM 223 CA VAL A 19 6.784 -5.636 13.767 1.00 0.00 C ATOM 224 C VAL A 19 6.093 -4.343 13.347 1.00 0.00 C ATOM 225 O VAL A 19 5.339 -4.319 12.376 1.00 0.00 O ATOM 226 CB VAL A 19 8.137 -5.742 13.038 1.00 0.00 C ATOM 227 CG1 VAL A 19 8.975 -4.497 13.284 1.00 0.00 C ATOM 228 CG2 VAL A 19 8.882 -6.993 13.480 1.00 0.00 C ATOM 0 H VAL A 19 5.639 -6.877 12.523 1.00 0.00 H new ATOM 0 HA VAL A 19 6.960 -5.619 14.843 1.00 0.00 H new ATOM 0 HB VAL A 19 7.949 -5.818 11.967 1.00 0.00 H new ATOM 0 HG11 VAL A 19 9.927 -4.590 12.761 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.442 -3.621 12.914 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.157 -4.387 14.353 1.00 0.00 H new ATOM 0 HG21 VAL A 19 9.836 -7.053 12.956 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.061 -6.950 14.554 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.284 -7.874 13.247 1.00 0.00 H new ATOM 238 N GLN A 20 6.358 -3.271 14.087 1.00 0.00 N ATOM 239 CA GLN A 20 5.761 -1.973 13.791 1.00 0.00 C ATOM 240 C GLN A 20 6.414 -1.341 12.566 1.00 0.00 C ATOM 241 O GLN A 20 7.580 -1.597 12.270 1.00 0.00 O ATOM 242 CB GLN A 20 5.897 -1.040 14.995 1.00 0.00 C ATOM 243 CG GLN A 20 5.062 0.225 14.880 1.00 0.00 C ATOM 244 CD GLN A 20 5.037 1.026 16.167 1.00 0.00 C ATOM 245 OE1 GLN A 20 4.899 0.469 17.257 1.00 0.00 O ATOM 246 NE2 GLN A 20 5.171 2.342 16.049 1.00 0.00 N ATOM 0 H GLN A 20 6.981 -3.275 14.895 1.00 0.00 H new ATOM 0 HA GLN A 20 4.703 -2.127 13.577 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.604 -1.578 15.896 1.00 0.00 H new ATOM 0 HB3 GLN A 20 6.945 -0.764 15.114 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.459 0.846 14.077 1.00 0.00 H new ATOM 0 HG3 GLN A 20 4.042 -0.041 14.602 1.00 0.00 H new ATOM 0 HE21 GLN A 20 5.283 2.763 15.127 1.00 0.00 H new ATOM 0 HE22 GLN A 20 5.162 2.932 16.881 1.00 0.00 H new ATOM 255 N ASN A 21 5.652 -0.514 11.857 1.00 0.00 N ATOM 256 CA ASN A 21 6.156 0.154 10.662 1.00 0.00 C ATOM 257 C ASN A 21 5.540 1.543 10.515 1.00 0.00 C ATOM 258 O ASN A 21 4.386 1.764 10.881 1.00 0.00 O ATOM 259 CB ASN A 21 5.855 -0.684 9.418 1.00 0.00 C ATOM 260 CG ASN A 21 6.470 -2.068 9.491 1.00 0.00 C ATOM 261 OD1 ASN A 21 7.626 -2.267 9.117 1.00 0.00 O ATOM 262 ND2 ASN A 21 5.697 -3.033 9.975 1.00 0.00 N ATOM 0 H ASN A 21 4.684 -0.291 12.089 1.00 0.00 H new ATOM 0 HA ASN A 21 7.236 0.263 10.765 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.776 -0.775 9.297 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.232 -0.168 8.535 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.056 -3.985 10.049 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.745 -2.822 10.273 1.00 0.00 H new ATOM 269 N LYS A 22 6.319 2.475 9.977 1.00 0.00 N ATOM 270 CA LYS A 22 5.852 3.842 9.779 1.00 0.00 C ATOM 271 C LYS A 22 4.703 3.884 8.776 1.00 0.00 C ATOM 272 O LYS A 22 4.701 3.148 7.790 1.00 0.00 O ATOM 273 CB LYS A 22 7.000 4.730 9.294 1.00 0.00 C ATOM 274 CG LYS A 22 7.952 5.150 10.400 1.00 0.00 C ATOM 275 CD LYS A 22 8.623 6.477 10.084 1.00 0.00 C ATOM 276 CE LYS A 22 9.774 6.300 9.105 1.00 0.00 C ATOM 277 NZ LYS A 22 10.985 5.742 9.767 1.00 0.00 N ATOM 0 H LYS A 22 7.277 2.308 9.670 1.00 0.00 H new ATOM 0 HA LYS A 22 5.490 4.218 10.736 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.561 4.197 8.526 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.585 5.622 8.825 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.406 5.232 11.340 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.712 4.381 10.539 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.890 7.166 9.665 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.993 6.927 11.005 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.464 5.638 8.297 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.018 7.262 8.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.776 5.732 9.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.236 6.332 10.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.790 4.772 10.087 1.00 0.00 H new ATOM 291 N ALA A 23 3.730 4.751 9.034 1.00 0.00 N ATOM 292 CA ALA A 23 2.578 4.892 8.151 1.00 0.00 C ATOM 293 C ALA A 23 3.017 5.098 6.706 1.00 0.00 C ATOM 294 O ALA A 23 2.509 4.445 5.794 1.00 0.00 O ATOM 295 CB ALA A 23 1.700 6.047 8.609 1.00 0.00 C ATOM 0 H ALA A 23 3.716 5.367 9.847 1.00 0.00 H new ATOM 0 HA ALA A 23 1.999 3.970 8.199 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.844 6.141 7.941 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.349 5.857 9.623 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.277 6.972 8.591 1.00 0.00 H new ATOM 301 N ASP A 24 3.961 6.010 6.503 1.00 0.00 N ATOM 302 CA ASP A 24 4.468 6.303 5.167 1.00 0.00 C ATOM 303 C ASP A 24 4.933 5.027 4.472 1.00 0.00 C ATOM 304 O ASP A 24 4.504 4.724 3.358 1.00 0.00 O ATOM 305 CB ASP A 24 5.620 7.306 5.244 1.00 0.00 C ATOM 306 CG ASP A 24 5.135 8.739 5.328 1.00 0.00 C ATOM 307 OD1 ASP A 24 4.359 9.050 6.255 1.00 0.00 O ATOM 308 OD2 ASP A 24 5.530 9.551 4.464 1.00 0.00 O ATOM 0 H ASP A 24 4.391 6.560 7.247 1.00 0.00 H new ATOM 0 HA ASP A 24 3.657 6.739 4.584 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.235 7.082 6.115 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.257 7.192 4.367 1.00 0.00 H new ATOM 313 N SER A 25 5.814 4.285 5.135 1.00 0.00 N ATOM 314 CA SER A 25 6.341 3.044 4.578 1.00 0.00 C ATOM 315 C SER A 25 5.215 2.054 4.295 1.00 0.00 C ATOM 316 O SER A 25 4.685 1.421 5.209 1.00 0.00 O ATOM 317 CB SER A 25 7.355 2.420 5.538 1.00 0.00 C ATOM 318 OG SER A 25 8.415 3.319 5.815 1.00 0.00 O ATOM 0 H SER A 25 6.178 4.521 6.058 1.00 0.00 H new ATOM 0 HA SER A 25 6.839 3.279 3.637 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.858 2.142 6.467 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.755 1.504 5.104 1.00 0.00 H new ATOM 0 HG SER A 25 9.049 2.897 6.432 1.00 0.00 H new ATOM 324 N THR A 26 4.855 1.925 3.022 1.00 0.00 N ATOM 325 CA THR A 26 3.792 1.013 2.617 1.00 0.00 C ATOM 326 C THR A 26 4.183 -0.437 2.878 1.00 0.00 C ATOM 327 O THR A 26 3.331 -1.278 3.165 1.00 0.00 O ATOM 328 CB THR A 26 3.447 1.180 1.125 1.00 0.00 C ATOM 329 OG1 THR A 26 4.594 0.884 0.321 1.00 0.00 O ATOM 330 CG2 THR A 26 2.970 2.595 0.835 1.00 0.00 C ATOM 0 H THR A 26 5.284 2.441 2.253 1.00 0.00 H new ATOM 0 HA THR A 26 2.916 1.263 3.215 1.00 0.00 H new ATOM 0 HB THR A 26 2.643 0.485 0.881 1.00 0.00 H new ATOM 0 HG1 THR A 26 4.366 0.991 -0.626 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.732 2.689 -0.225 1.00 0.00 H new ATOM 0 HG22 THR A 26 2.080 2.807 1.427 1.00 0.00 H new ATOM 0 HG23 THR A 26 3.756 3.304 1.095 1.00 0.00 H new ATOM 338 N LYS A 27 5.476 -0.724 2.776 1.00 0.00 N ATOM 339 CA LYS A 27 5.981 -2.073 3.003 1.00 0.00 C ATOM 340 C LYS A 27 6.637 -2.185 4.375 1.00 0.00 C ATOM 341 O LYS A 27 6.882 -1.178 5.041 1.00 0.00 O ATOM 342 CB LYS A 27 6.986 -2.453 1.913 1.00 0.00 C ATOM 343 CG LYS A 27 8.283 -1.666 1.980 1.00 0.00 C ATOM 344 CD LYS A 27 9.119 -1.861 0.726 1.00 0.00 C ATOM 345 CE LYS A 27 8.625 -0.985 -0.415 1.00 0.00 C ATOM 346 NZ LYS A 27 9.152 0.404 -0.316 1.00 0.00 N ATOM 0 H LYS A 27 6.194 -0.040 2.537 1.00 0.00 H new ATOM 0 HA LYS A 27 5.136 -2.761 2.967 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.212 -3.516 1.993 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.527 -2.298 0.937 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.061 -0.607 2.109 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.856 -1.980 2.853 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.161 -1.626 0.942 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.085 -2.908 0.424 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.929 -1.422 -1.366 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.535 -0.961 -0.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.793 0.969 -1.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.841 0.830 0.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.191 0.384 -0.347 1.00 0.00 H new ATOM 360 N CYS A 28 6.921 -3.414 4.792 1.00 0.00 N ATOM 361 CA CYS A 28 7.550 -3.658 6.084 1.00 0.00 C ATOM 362 C CYS A 28 9.058 -3.434 6.006 1.00 0.00 C ATOM 363 O CYS A 28 9.618 -3.273 4.921 1.00 0.00 O ATOM 364 CB CYS A 28 7.260 -5.084 6.555 1.00 0.00 C ATOM 365 SG CYS A 28 7.334 -5.300 8.363 1.00 0.00 S ATOM 0 H CYS A 28 6.725 -4.257 4.253 1.00 0.00 H new ATOM 0 HA CYS A 28 7.132 -2.953 6.802 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.270 -5.376 6.205 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.976 -5.762 6.089 1.00 0.00 H new ATOM 0 HG CYS A 28 7.566 -6.548 8.642 1.00 0.00 H new ATOM 370 N LEU A 29 9.709 -3.424 7.164 1.00 0.00 N ATOM 371 CA LEU A 29 11.152 -3.220 7.228 1.00 0.00 C ATOM 372 C LEU A 29 11.862 -4.489 7.689 1.00 0.00 C ATOM 373 O LEU A 29 12.965 -4.794 7.238 1.00 0.00 O ATOM 374 CB LEU A 29 11.482 -2.065 8.175 1.00 0.00 C ATOM 375 CG LEU A 29 11.031 -2.237 9.626 1.00 0.00 C ATOM 376 CD1 LEU A 29 12.089 -2.978 10.429 1.00 0.00 C ATOM 377 CD2 LEU A 29 10.732 -0.884 10.255 1.00 0.00 C ATOM 0 H LEU A 29 9.261 -3.555 8.071 1.00 0.00 H new ATOM 0 HA LEU A 29 11.504 -2.973 6.226 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.561 -1.912 8.167 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.028 -1.156 7.780 1.00 0.00 H new ATOM 0 HG LEU A 29 10.116 -2.830 9.635 1.00 0.00 H new ATOM 0 HD11 LEU A 29 11.751 -3.091 11.459 1.00 0.00 H new ATOM 0 HD12 LEU A 29 12.255 -3.962 9.991 1.00 0.00 H new ATOM 0 HD13 LEU A 29 13.020 -2.412 10.413 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.412 -1.025 11.287 1.00 0.00 H new ATOM 0 HD22 LEU A 29 11.630 -0.267 10.234 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.939 -0.389 9.694 1.00 0.00 H new ATOM 389 N ALA A 30 11.219 -5.226 8.590 1.00 0.00 N ATOM 390 CA ALA A 30 11.787 -6.464 9.109 1.00 0.00 C ATOM 391 C ALA A 30 11.716 -7.578 8.070 1.00 0.00 C ATOM 392 O ALA A 30 12.740 -8.130 7.665 1.00 0.00 O ATOM 393 CB ALA A 30 11.067 -6.881 10.383 1.00 0.00 C ATOM 0 H ALA A 30 10.305 -4.987 8.975 1.00 0.00 H new ATOM 0 HA ALA A 30 12.837 -6.285 9.340 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.501 -7.807 10.760 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.174 -6.098 11.134 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.010 -7.037 10.169 1.00 0.00 H new ATOM 399 N CYS A 31 10.501 -7.906 7.642 1.00 0.00 N ATOM 400 CA CYS A 31 10.296 -8.955 6.651 1.00 0.00 C ATOM 401 C CYS A 31 10.150 -8.362 5.253 1.00 0.00 C ATOM 402 O CYS A 31 10.240 -9.074 4.254 1.00 0.00 O ATOM 403 CB CYS A 31 9.055 -9.779 7.000 1.00 0.00 C ATOM 404 SG CYS A 31 7.491 -8.852 6.885 1.00 0.00 S ATOM 0 H CYS A 31 9.643 -7.460 7.967 1.00 0.00 H new ATOM 0 HA CYS A 31 11.171 -9.605 6.661 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.004 -10.640 6.334 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.162 -10.166 8.013 1.00 0.00 H new ATOM 0 HG CYS A 31 7.156 -8.418 8.064 1.00 0.00 H new ATOM 409 N GLU A 32 9.924 -7.053 5.192 1.00 0.00 N ATOM 410 CA GLU A 32 9.765 -6.365 3.916 1.00 0.00 C ATOM 411 C GLU A 32 8.578 -6.926 3.139 1.00 0.00 C ATOM 412 O GLU A 32 8.648 -7.109 1.924 1.00 0.00 O ATOM 413 CB GLU A 32 11.041 -6.490 3.081 1.00 0.00 C ATOM 414 CG GLU A 32 12.228 -5.746 3.667 1.00 0.00 C ATOM 415 CD GLU A 32 12.324 -4.316 3.170 1.00 0.00 C ATOM 416 OE1 GLU A 32 12.258 -4.112 1.940 1.00 0.00 O ATOM 417 OE2 GLU A 32 12.466 -3.403 4.010 1.00 0.00 O ATOM 0 H GLU A 32 9.847 -6.449 6.010 1.00 0.00 H new ATOM 0 HA GLU A 32 9.576 -5.311 4.122 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.298 -7.545 2.981 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.846 -6.113 2.077 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.150 -5.744 4.754 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.146 -6.277 3.414 1.00 0.00 H new ATOM 424 N SER A 33 7.488 -7.197 3.850 1.00 0.00 N ATOM 425 CA SER A 33 6.286 -7.742 3.229 1.00 0.00 C ATOM 426 C SER A 33 5.289 -6.633 2.911 1.00 0.00 C ATOM 427 O SER A 33 5.216 -5.627 3.617 1.00 0.00 O ATOM 428 CB SER A 33 5.638 -8.780 4.148 1.00 0.00 C ATOM 429 OG SER A 33 5.136 -8.174 5.327 1.00 0.00 O ATOM 0 H SER A 33 7.412 -7.048 4.856 1.00 0.00 H new ATOM 0 HA SER A 33 6.575 -8.225 2.295 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.827 -9.282 3.620 1.00 0.00 H new ATOM 0 HB3 SER A 33 6.369 -9.544 4.411 1.00 0.00 H new ATOM 0 HG SER A 33 5.598 -8.545 6.108 1.00 0.00 H new ATOM 435 N ALA A 34 4.521 -6.825 1.844 1.00 0.00 N ATOM 436 CA ALA A 34 3.525 -5.842 1.432 1.00 0.00 C ATOM 437 C ALA A 34 2.470 -5.644 2.515 1.00 0.00 C ATOM 438 O ALA A 34 1.965 -6.609 3.090 1.00 0.00 O ATOM 439 CB ALA A 34 2.871 -6.269 0.127 1.00 0.00 C ATOM 0 H ALA A 34 4.569 -7.652 1.249 1.00 0.00 H new ATOM 0 HA ALA A 34 4.032 -4.890 1.277 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.130 -5.526 -0.169 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.631 -6.353 -0.650 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.383 -7.234 0.263 1.00 0.00 H new ATOM 445 N LYS A 35 2.140 -4.386 2.789 1.00 0.00 N ATOM 446 CA LYS A 35 1.144 -4.060 3.803 1.00 0.00 C ATOM 447 C LYS A 35 -0.259 -4.417 3.322 1.00 0.00 C ATOM 448 O LYS A 35 -0.605 -4.237 2.154 1.00 0.00 O ATOM 449 CB LYS A 35 1.211 -2.571 4.152 1.00 0.00 C ATOM 450 CG LYS A 35 0.075 -2.105 5.047 1.00 0.00 C ATOM 451 CD LYS A 35 -0.104 -0.598 4.980 1.00 0.00 C ATOM 452 CE LYS A 35 -1.145 -0.115 5.978 1.00 0.00 C ATOM 453 NZ LYS A 35 -2.532 -0.308 5.471 1.00 0.00 N ATOM 0 H LYS A 35 2.548 -3.576 2.323 1.00 0.00 H new ATOM 0 HA LYS A 35 1.364 -4.647 4.695 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.160 -2.364 4.646 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.198 -1.989 3.230 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.851 -2.596 4.747 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.275 -2.403 6.076 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.849 -0.108 5.181 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.404 -0.311 3.972 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.024 -0.653 6.918 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.980 0.941 6.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.212 -0.062 6.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.688 0.304 4.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.666 -1.302 5.195 1.00 0.00 H new ATOM 467 N PRO A 36 -1.087 -4.934 4.242 1.00 0.00 N ATOM 468 CA PRO A 36 -2.466 -5.326 3.935 1.00 0.00 C ATOM 469 C PRO A 36 -3.362 -4.123 3.662 1.00 0.00 C ATOM 470 O PRO A 36 -3.509 -3.241 4.507 1.00 0.00 O ATOM 471 CB PRO A 36 -2.919 -6.053 5.203 1.00 0.00 C ATOM 472 CG PRO A 36 -2.067 -5.490 6.288 1.00 0.00 C ATOM 473 CD PRO A 36 -0.741 -5.177 5.653 1.00 0.00 C ATOM 0 HA PRO A 36 -2.526 -5.936 3.034 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -3.977 -5.881 5.401 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.783 -7.131 5.112 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -2.518 -4.593 6.712 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -1.950 -6.204 7.103 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.274 -4.304 6.108 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -0.040 -6.005 5.758 1.00 0.00 H new