USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 178 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 13 ASN : amide:sc= -0.75 X(o=-0.75,f=-0.57) USER MOD Single : A 15 GLN : amide:sc= -0.0288 X(o=-0.029,f=-0.2) USER MOD Single : A 17 GLN : amide:sc= -0.526 K(o=-0.53,f=0) USER MOD Single : A 21 ASN : amide:sc= -1.86 K(o=-1.9,f=-1.2) USER MOD Single : A 34 SER OG : rot 180:sc= -0.0522 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 127 N PRO A 7 -0.255 9.699 -0.262 1.00 73.21 N ATOM 128 CA PRO A 7 -0.361 8.490 0.559 1.00 21.04 C ATOM 129 C PRO A 7 0.952 7.719 0.627 1.00 53.10 C ATOM 130 O PRO A 7 1.906 8.004 -0.096 1.00 24.11 O ATOM 131 CB PRO A 7 -1.431 7.664 -0.160 1.00 62.42 C ATOM 132 CG PRO A 7 -1.377 8.126 -1.576 1.00 45.42 C ATOM 133 CD PRO A 7 -1.010 9.583 -1.523 1.00 64.01 C ATOM 0 HA PRO A 7 -0.608 8.722 1.595 1.00 21.04 H new ATOM 0 HB2 PRO A 7 -1.225 6.596 -0.084 1.00 62.42 H new ATOM 0 HB3 PRO A 7 -2.417 7.830 0.273 1.00 62.42 H new ATOM 0 HG2 PRO A 7 -0.640 7.558 -2.144 1.00 45.42 H new ATOM 0 HG3 PRO A 7 -2.338 7.983 -2.070 1.00 45.42 H new ATOM 0 HD2 PRO A 7 -0.406 9.877 -2.382 1.00 64.01 H new ATOM 0 HD3 PRO A 7 -1.894 10.220 -1.522 1.00 64.01 H new ATOM 138 N PRO A 8 1.004 6.714 1.515 1.00 74.41 N ATOM 139 CA PRO A 8 2.195 5.879 1.697 1.00 32.00 C ATOM 140 C PRO A 8 2.451 4.967 0.502 1.00 31.51 C ATOM 141 O PRO A 8 3.568 4.899 -0.012 1.00 20.33 O ATOM 142 CB PRO A 8 1.862 5.052 2.940 1.00 32.15 C ATOM 143 CG PRO A 8 0.373 5.005 2.977 1.00 74.22 C ATOM 144 CD PRO A 8 -0.096 6.316 2.409 1.00 12.20 C ATOM 0 HA PRO A 8 3.101 6.477 1.797 1.00 32.00 H new ATOM 0 HB2 PRO A 8 2.288 4.051 2.875 1.00 32.15 H new ATOM 0 HB3 PRO A 8 2.266 5.512 3.842 1.00 32.15 H new ATOM 0 HG2 PRO A 8 -0.006 4.168 2.391 1.00 74.22 H new ATOM 0 HG3 PRO A 8 0.012 4.870 3.996 1.00 74.22 H new ATOM 0 HD2 PRO A 8 -1.035 6.206 1.866 1.00 12.20 H new ATOM 0 HD3 PRO A 8 -0.265 7.055 3.192 1.00 12.20 H new ATOM 149 N CYS A 9 1.411 4.266 0.066 1.00 71.51 N ATOM 150 CA CYS A 9 1.523 3.356 -1.069 1.00 24.45 C ATOM 151 C CYS A 9 2.063 4.083 -2.297 1.00 14.11 C ATOM 152 O CYS A 9 2.651 3.467 -3.186 1.00 24.23 O ATOM 153 CB CYS A 9 0.162 2.735 -1.386 1.00 54.15 C ATOM 154 SG CYS A 9 0.219 0.941 -1.700 1.00 72.35 S ATOM 0 H CYS A 9 0.480 4.310 0.481 1.00 71.51 H new ATOM 0 HA CYS A 9 2.222 2.564 -0.802 1.00 24.45 H new ATOM 0 HB2 CYS A 9 -0.515 2.926 -0.554 1.00 54.15 H new ATOM 0 HB3 CYS A 9 -0.258 3.233 -2.260 1.00 54.15 H new ATOM 158 N GLU A 10 1.858 5.396 -2.338 1.00 63.33 N ATOM 159 CA GLU A 10 2.324 6.205 -3.458 1.00 62.04 C ATOM 160 C GLU A 10 3.808 6.530 -3.315 1.00 51.53 C ATOM 161 O GLU A 10 4.614 6.194 -4.184 1.00 22.52 O ATOM 162 CB GLU A 10 1.514 7.501 -3.552 1.00 14.34 C ATOM 163 CG GLU A 10 1.991 8.439 -4.646 1.00 31.13 C ATOM 164 CD GLU A 10 2.011 7.781 -6.011 1.00 53.14 C ATOM 165 OE1 GLU A 10 3.042 7.171 -6.363 1.00 25.10 O ATOM 166 OE2 GLU A 10 0.994 7.874 -6.730 1.00 53.32 O ATOM 0 H GLU A 10 1.373 5.921 -1.610 1.00 63.33 H new ATOM 0 HA GLU A 10 2.182 5.629 -4.372 1.00 62.04 H new ATOM 0 HB2 GLU A 10 0.467 7.253 -3.729 1.00 14.34 H new ATOM 0 HB3 GLU A 10 1.562 8.019 -2.594 1.00 14.34 H new ATOM 0 HG2 GLU A 10 1.341 9.314 -4.678 1.00 31.13 H new ATOM 0 HG3 GLU A 10 2.992 8.794 -4.403 1.00 31.13 H new ATOM 171 N ASP A 11 4.161 7.185 -2.216 1.00 3.33 N ATOM 172 CA ASP A 11 5.548 7.555 -1.957 1.00 41.41 C ATOM 173 C ASP A 11 6.468 6.347 -2.103 1.00 22.04 C ATOM 174 O ASP A 11 7.399 6.356 -2.908 1.00 24.24 O ATOM 175 CB ASP A 11 5.687 8.153 -0.555 1.00 55.25 C ATOM 176 CG ASP A 11 5.991 9.637 -0.587 1.00 73.30 C ATOM 177 OD1 ASP A 11 6.799 10.059 -1.440 1.00 75.44 O ATOM 178 OD2 ASP A 11 5.422 10.377 0.243 1.00 11.34 O ATOM 0 H ASP A 11 3.506 7.471 -1.489 1.00 3.33 H new ATOM 0 HA ASP A 11 5.842 8.304 -2.692 1.00 41.41 H new ATOM 0 HB2 ASP A 11 4.765 7.986 0.001 1.00 55.25 H new ATOM 0 HB3 ASP A 11 6.481 7.634 -0.019 1.00 55.25 H new ATOM 182 N VAL A 12 6.201 5.309 -1.318 1.00 30.55 N ATOM 183 CA VAL A 12 7.005 4.092 -1.357 1.00 61.44 C ATOM 184 C VAL A 12 6.708 3.279 -2.612 1.00 22.12 C ATOM 185 O VAL A 12 7.438 2.348 -2.948 1.00 43.14 O ATOM 186 CB VAL A 12 6.756 3.213 -0.117 1.00 63.33 C ATOM 187 CG1 VAL A 12 6.969 4.015 1.157 1.00 20.24 C ATOM 188 CG2 VAL A 12 5.355 2.621 -0.157 1.00 51.12 C ATOM 0 H VAL A 12 5.434 5.286 -0.646 1.00 30.55 H new ATOM 0 HA VAL A 12 8.050 4.403 -1.367 1.00 61.44 H new ATOM 0 HB VAL A 12 7.473 2.392 -0.125 1.00 63.33 H new ATOM 0 HG11 VAL A 12 6.789 3.378 2.023 1.00 20.24 H new ATOM 0 HG12 VAL A 12 7.994 4.386 1.187 1.00 20.24 H new ATOM 0 HG13 VAL A 12 6.278 4.857 1.176 1.00 20.24 H new ATOM 0 HG21 VAL A 12 5.196 2.003 0.726 1.00 51.12 H new ATOM 0 HG22 VAL A 12 4.620 3.426 -0.174 1.00 51.12 H new ATOM 0 HG23 VAL A 12 5.244 2.010 -1.052 1.00 51.12 H new ATOM 198 N ASN A 13 5.630 3.638 -3.302 1.00 21.41 N ATOM 199 CA ASN A 13 5.235 2.941 -4.521 1.00 34.43 C ATOM 200 C ASN A 13 5.152 1.436 -4.284 1.00 62.33 C ATOM 201 O ASN A 13 5.982 0.672 -4.775 1.00 41.31 O ATOM 202 CB ASN A 13 6.227 3.237 -5.646 1.00 64.42 C ATOM 203 CG ASN A 13 6.241 4.703 -6.035 1.00 24.44 C ATOM 204 OD1 ASN A 13 5.365 5.173 -6.760 1.00 53.21 O ATOM 205 ND2 ASN A 13 7.241 5.433 -5.552 1.00 40.23 N ATOM 0 H ASN A 13 5.015 4.407 -3.038 1.00 21.41 H new ATOM 0 HA ASN A 13 4.248 3.300 -4.812 1.00 34.43 H new ATOM 0 HB2 ASN A 13 7.227 2.938 -5.333 1.00 64.42 H new ATOM 0 HB3 ASN A 13 5.973 2.635 -6.518 1.00 64.42 H new ATOM 0 HD21 ASN A 13 7.304 6.425 -5.779 1.00 40.23 H new ATOM 0 HD22 ASN A 13 7.945 5.001 -4.954 1.00 40.23 H new ATOM 211 N GLY A 14 4.143 1.016 -3.527 1.00 70.12 N ATOM 212 CA GLY A 14 3.968 -0.395 -3.238 1.00 72.20 C ATOM 213 C GLY A 14 2.990 -1.064 -4.184 1.00 73.32 C ATOM 214 O GLY A 14 2.565 -0.466 -5.171 1.00 70.03 O ATOM 0 H GLY A 14 3.443 1.629 -3.108 1.00 70.12 H new ATOM 0 HA2 GLY A 14 4.933 -0.898 -3.302 1.00 72.20 H new ATOM 0 HA3 GLY A 14 3.615 -0.512 -2.213 1.00 72.20 H new ATOM 218 N GLN A 15 2.635 -2.309 -3.882 1.00 11.44 N ATOM 219 CA GLN A 15 1.702 -3.059 -4.715 1.00 60.50 C ATOM 220 C GLN A 15 0.482 -3.494 -3.909 1.00 45.43 C ATOM 221 O GLN A 15 0.605 -3.950 -2.774 1.00 35.54 O ATOM 222 CB GLN A 15 2.394 -4.285 -5.315 1.00 25.13 C ATOM 223 CG GLN A 15 3.649 -3.949 -6.104 1.00 51.01 C ATOM 224 CD GLN A 15 3.840 -4.853 -7.307 1.00 41.54 C ATOM 225 OE1 GLN A 15 2.925 -5.040 -8.109 1.00 13.12 O ATOM 226 NE2 GLN A 15 5.036 -5.417 -7.439 1.00 53.43 N ATOM 0 H GLN A 15 2.979 -2.819 -3.068 1.00 11.44 H new ATOM 0 HA GLN A 15 1.369 -2.407 -5.522 1.00 60.50 H new ATOM 0 HB2 GLN A 15 2.653 -4.975 -4.512 1.00 25.13 H new ATOM 0 HB3 GLN A 15 1.693 -4.805 -5.968 1.00 25.13 H new ATOM 0 HG2 GLN A 15 3.598 -2.912 -6.437 1.00 51.01 H new ATOM 0 HG3 GLN A 15 4.518 -4.031 -5.451 1.00 51.01 H new ATOM 0 HE21 GLN A 15 5.765 -5.234 -6.750 1.00 53.43 H new ATOM 0 HE22 GLN A 15 5.225 -6.033 -8.230 1.00 53.43 H new ATOM 233 N CYS A 16 -0.697 -3.346 -4.506 1.00 22.14 N ATOM 234 CA CYS A 16 -1.941 -3.722 -3.846 1.00 33.10 C ATOM 235 C CYS A 16 -2.194 -5.221 -3.975 1.00 14.52 C ATOM 236 O CYS A 16 -2.745 -5.683 -4.974 1.00 64.35 O ATOM 237 CB CYS A 16 -3.114 -2.942 -4.441 1.00 0.34 C ATOM 238 SG CYS A 16 -3.056 -1.149 -4.118 1.00 71.34 S ATOM 0 H CYS A 16 -0.816 -2.968 -5.446 1.00 22.14 H new ATOM 0 HA CYS A 16 -1.850 -3.477 -2.788 1.00 33.10 H new ATOM 0 HB2 CYS A 16 -3.136 -3.106 -5.518 1.00 0.34 H new ATOM 0 HB3 CYS A 16 -4.044 -3.343 -4.039 1.00 0.34 H new ATOM 242 N GLN A 17 -1.789 -5.974 -2.957 1.00 13.15 N ATOM 243 CA GLN A 17 -1.973 -7.421 -2.958 1.00 14.15 C ATOM 244 C GLN A 17 -2.949 -7.846 -1.866 1.00 24.32 C ATOM 245 O GLN A 17 -3.150 -7.147 -0.872 1.00 35.11 O ATOM 246 CB GLN A 17 -0.629 -8.126 -2.762 1.00 52.45 C ATOM 247 CG GLN A 17 0.537 -7.406 -3.418 1.00 42.24 C ATOM 248 CD GLN A 17 1.601 -8.360 -3.925 1.00 64.14 C ATOM 249 OE1 GLN A 17 2.115 -8.203 -5.033 1.00 14.45 O ATOM 250 NE2 GLN A 17 1.940 -9.355 -3.113 1.00 21.13 N ATOM 0 H GLN A 17 -1.332 -5.607 -2.122 1.00 13.15 H new ATOM 0 HA GLN A 17 -2.389 -7.710 -3.923 1.00 14.15 H new ATOM 0 HB2 GLN A 17 -0.431 -8.223 -1.694 1.00 52.45 H new ATOM 0 HB3 GLN A 17 -0.696 -9.136 -3.167 1.00 52.45 H new ATOM 0 HG2 GLN A 17 0.167 -6.805 -4.249 1.00 42.24 H new ATOM 0 HG3 GLN A 17 0.984 -6.717 -2.701 1.00 42.24 H new ATOM 0 HE21 GLN A 17 1.488 -9.447 -2.203 1.00 21.13 H new ATOM 0 HE22 GLN A 17 2.652 -10.027 -3.399 1.00 21.13 H new ATOM 257 N PRO A 18 -3.569 -9.021 -2.050 1.00 22.41 N ATOM 258 CA PRO A 18 -4.534 -9.566 -1.090 1.00 22.44 C ATOM 259 C PRO A 18 -3.871 -10.010 0.210 1.00 54.03 C ATOM 260 O PRO A 18 -2.681 -9.777 0.421 1.00 32.02 O ATOM 261 CB PRO A 18 -5.125 -10.771 -1.828 1.00 32.11 C ATOM 262 CG PRO A 18 -4.070 -11.177 -2.798 1.00 63.20 C ATOM 263 CD PRO A 18 -3.376 -9.908 -3.211 1.00 4.54 C ATOM 0 HA PRO A 18 -5.276 -8.825 -0.792 1.00 22.44 H new ATOM 0 HB2 PRO A 18 -5.361 -11.581 -1.138 1.00 32.11 H new ATOM 0 HB3 PRO A 18 -6.051 -10.507 -2.338 1.00 32.11 H new ATOM 0 HG2 PRO A 18 -3.368 -11.875 -2.342 1.00 63.20 H new ATOM 0 HG3 PRO A 18 -4.506 -11.682 -3.660 1.00 63.20 H new ATOM 0 HD2 PRO A 18 -2.319 -10.077 -3.417 1.00 4.54 H new ATOM 0 HD3 PRO A 18 -3.814 -9.487 -4.116 1.00 4.54 H new ATOM 268 N ARG A 19 -4.648 -10.651 1.076 1.00 63.22 N ATOM 269 CA ARG A 19 -4.135 -11.126 2.355 1.00 51.21 C ATOM 270 C ARG A 19 -3.710 -12.589 2.261 1.00 3.42 C ATOM 271 O ARG A 19 -4.257 -13.450 2.950 1.00 22.14 O ATOM 272 CB ARG A 19 -5.196 -10.962 3.446 1.00 64.51 C ATOM 273 CG ARG A 19 -5.940 -9.638 3.378 1.00 63.32 C ATOM 274 CD ARG A 19 -7.289 -9.792 2.695 1.00 3.34 C ATOM 275 NE ARG A 19 -8.392 -9.398 3.567 1.00 2.32 N ATOM 276 CZ ARG A 19 -9.672 -9.526 3.236 1.00 4.20 C ATOM 277 NH1 ARG A 19 -10.010 -10.034 2.059 1.00 65.32 N ATOM 278 NH2 ARG A 19 -10.619 -9.145 4.085 1.00 52.33 N ATOM 0 H ARG A 19 -5.635 -10.853 0.916 1.00 63.22 H new ATOM 0 HA ARG A 19 -3.261 -10.527 2.613 1.00 51.21 H new ATOM 0 HB2 ARG A 19 -5.915 -11.778 3.367 1.00 64.51 H new ATOM 0 HB3 ARG A 19 -4.718 -11.051 4.422 1.00 64.51 H new ATOM 0 HG2 ARG A 19 -6.084 -9.248 4.386 1.00 63.32 H new ATOM 0 HG3 ARG A 19 -5.338 -8.908 2.836 1.00 63.32 H new ATOM 0 HD2 ARG A 19 -7.308 -9.185 1.790 1.00 3.34 H new ATOM 0 HD3 ARG A 19 -7.423 -10.829 2.387 1.00 3.34 H new ATOM 0 HE ARG A 19 -8.167 -9.003 4.480 1.00 2.32 H new ATOM 0 HH11 ARG A 19 -9.286 -10.328 1.404 1.00 65.32 H new ATOM 0 HH12 ARG A 19 -10.994 -10.131 1.809 1.00 65.32 H new ATOM 0 HH21 ARG A 19 -10.364 -8.754 4.992 1.00 52.33 H new ATOM 0 HH22 ARG A 19 -11.602 -9.243 3.830 1.00 52.33 H new ATOM 289 N GLY A 20 -2.732 -12.862 1.403 1.00 2.15 N ATOM 290 CA GLY A 20 -2.252 -14.220 1.234 1.00 61.35 C ATOM 291 C GLY A 20 -0.969 -14.285 0.429 1.00 72.10 C ATOM 292 O GLY A 20 -0.729 -15.253 -0.292 1.00 34.55 O ATOM 0 H GLY A 20 -2.264 -12.167 0.822 1.00 2.15 H new ATOM 0 HA2 GLY A 20 -2.086 -14.668 2.214 1.00 61.35 H new ATOM 0 HA3 GLY A 20 -3.019 -14.814 0.738 1.00 61.35 H new ATOM 296 N ASN A 21 -0.143 -13.252 0.551 1.00 40.24 N ATOM 297 CA ASN A 21 1.121 -13.195 -0.174 1.00 60.01 C ATOM 298 C ASN A 21 2.299 -13.107 0.792 1.00 43.21 C ATOM 299 O ASN A 21 2.230 -12.460 1.837 1.00 72.11 O ATOM 300 CB ASN A 21 1.135 -11.993 -1.123 1.00 72.52 C ATOM 301 CG ASN A 21 0.138 -10.925 -0.718 1.00 64.31 C ATOM 302 OD1 ASN A 21 0.367 -10.175 0.232 1.00 14.12 O ATOM 303 ND2 ASN A 21 -0.974 -10.850 -1.439 1.00 0.25 N ATOM 0 H ASN A 21 -0.326 -12.443 1.145 1.00 40.24 H new ATOM 0 HA ASN A 21 1.219 -14.111 -0.756 1.00 60.01 H new ATOM 0 HB2 ASN A 21 2.136 -11.562 -1.145 1.00 72.52 H new ATOM 0 HB3 ASN A 21 0.911 -12.330 -2.135 1.00 72.52 H new ATOM 0 HD21 ASN A 21 -1.681 -10.150 -1.215 1.00 0.25 H new ATOM 0 HD22 ASN A 21 -1.121 -11.492 -2.218 1.00 0.25 H new ATOM 309 N PRO A 22 3.407 -13.773 0.436 1.00 60.12 N ATOM 310 CA PRO A 22 4.621 -13.785 1.257 1.00 72.43 C ATOM 311 C PRO A 22 5.323 -12.431 1.275 1.00 51.21 C ATOM 312 O PRO A 22 6.286 -12.230 2.014 1.00 30.31 O ATOM 313 CB PRO A 22 5.502 -14.834 0.572 1.00 12.43 C ATOM 314 CG PRO A 22 5.035 -14.855 -0.843 1.00 32.32 C ATOM 315 CD PRO A 22 3.561 -14.565 -0.797 1.00 71.00 C ATOM 0 HA PRO A 22 4.404 -14.006 2.302 1.00 72.43 H new ATOM 0 HB2 PRO A 22 6.557 -14.568 0.637 1.00 12.43 H new ATOM 0 HB3 PRO A 22 5.390 -15.812 1.040 1.00 12.43 H new ATOM 0 HG2 PRO A 22 5.561 -14.109 -1.439 1.00 32.32 H new ATOM 0 HG3 PRO A 22 5.228 -15.824 -1.303 1.00 32.32 H new ATOM 0 HD2 PRO A 22 3.233 -14.009 -1.675 1.00 71.00 H new ATOM 0 HD3 PRO A 22 2.972 -15.482 -0.762 1.00 71.00 H new ATOM 320 N CYS A 23 4.834 -11.505 0.458 1.00 13.01 N ATOM 321 CA CYS A 23 5.413 -10.169 0.379 1.00 33.14 C ATOM 322 C CYS A 23 5.351 -9.471 1.734 1.00 52.51 C ATOM 323 O CYS A 23 5.052 -10.092 2.754 1.00 74.51 O ATOM 324 CB CYS A 23 4.680 -9.334 -0.672 1.00 1.30 C ATOM 325 SG CYS A 23 3.065 -8.694 -0.121 1.00 63.41 S ATOM 0 H CYS A 23 4.037 -11.655 -0.160 1.00 13.01 H new ATOM 0 HA CYS A 23 6.459 -10.269 0.088 1.00 33.14 H new ATOM 0 HB2 CYS A 23 5.313 -8.494 -0.959 1.00 1.30 H new ATOM 0 HB3 CYS A 23 4.532 -9.942 -1.565 1.00 1.30 H new ATOM 329 N LEU A 24 5.636 -8.173 1.737 1.00 11.41 N ATOM 330 CA LEU A 24 5.613 -7.386 2.965 1.00 70.11 C ATOM 331 C LEU A 24 4.366 -6.512 3.030 1.00 53.53 C ATOM 332 O LEU A 24 3.770 -6.188 2.002 1.00 1.12 O ATOM 333 CB LEU A 24 6.867 -6.515 3.059 1.00 10.14 C ATOM 334 CG LEU A 24 6.952 -5.594 4.276 1.00 43.03 C ATOM 335 CD1 LEU A 24 6.980 -6.406 5.562 1.00 55.12 C ATOM 336 CD2 LEU A 24 8.182 -4.699 4.183 1.00 73.02 C ATOM 0 H LEU A 24 5.886 -7.643 0.902 1.00 11.41 H new ATOM 0 HA LEU A 24 5.593 -8.076 3.809 1.00 70.11 H new ATOM 0 HB2 LEU A 24 7.740 -7.168 3.060 1.00 10.14 H new ATOM 0 HB3 LEU A 24 6.928 -5.903 2.159 1.00 10.14 H new ATOM 0 HG LEU A 24 6.065 -4.961 4.290 1.00 43.03 H new ATOM 0 HD11 LEU A 24 7.041 -5.732 6.417 1.00 55.12 H new ATOM 0 HD12 LEU A 24 6.071 -7.004 5.635 1.00 55.12 H new ATOM 0 HD13 LEU A 24 7.848 -7.065 5.557 1.00 55.12 H new ATOM 0 HD21 LEU A 24 8.227 -4.050 5.058 1.00 73.02 H new ATOM 0 HD22 LEU A 24 9.079 -5.317 4.143 1.00 73.02 H new ATOM 0 HD23 LEU A 24 8.121 -4.089 3.281 1.00 73.02 H new ATOM 347 N ARG A 25 3.977 -6.132 4.242 1.00 63.20 N ATOM 348 CA ARG A 25 2.800 -5.294 4.440 1.00 62.44 C ATOM 349 C ARG A 25 3.203 -3.838 4.661 1.00 40.42 C ATOM 350 O ARG A 25 4.291 -3.552 5.158 1.00 24.23 O ATOM 351 CB ARG A 25 1.986 -5.796 5.632 1.00 1.34 C ATOM 352 CG ARG A 25 0.764 -4.943 5.937 1.00 32.12 C ATOM 353 CD ARG A 25 1.095 -3.825 6.913 1.00 62.50 C ATOM 354 NE ARG A 25 0.645 -4.130 8.268 1.00 13.43 N ATOM 355 CZ ARG A 25 0.774 -3.294 9.292 1.00 32.43 C ATOM 356 NH1 ARG A 25 1.341 -2.107 9.115 1.00 12.42 N ATOM 357 NH2 ARG A 25 0.339 -3.643 10.495 1.00 11.25 N ATOM 0 H ARG A 25 4.460 -6.391 5.102 1.00 63.20 H new ATOM 0 HA ARG A 25 2.186 -5.352 3.541 1.00 62.44 H new ATOM 0 HB2 ARG A 25 1.665 -6.819 5.437 1.00 1.34 H new ATOM 0 HB3 ARG A 25 2.627 -5.825 6.513 1.00 1.34 H new ATOM 0 HG2 ARG A 25 0.376 -4.517 5.012 1.00 32.12 H new ATOM 0 HG3 ARG A 25 -0.024 -5.570 6.354 1.00 32.12 H new ATOM 0 HD2 ARG A 25 2.172 -3.655 6.918 1.00 62.50 H new ATOM 0 HD3 ARG A 25 0.628 -2.900 6.576 1.00 62.50 H new ATOM 0 HE ARG A 25 0.207 -5.035 8.438 1.00 13.43 H new ATOM 0 HH11 ARG A 25 1.678 -1.836 8.191 1.00 12.42 H new ATOM 0 HH12 ARG A 25 1.439 -1.466 9.902 1.00 12.42 H new ATOM 0 HH21 ARG A 25 -0.096 -4.555 10.635 1.00 11.25 H new ATOM 0 HH22 ARG A 25 0.439 -2.999 11.280 1.00 11.25 H new ATOM 368 N LEU A 26 2.314 -2.922 4.289 1.00 34.41 N ATOM 369 CA LEU A 26 2.575 -1.495 4.446 1.00 34.52 C ATOM 370 C LEU A 26 1.432 -0.812 5.189 1.00 23.00 C ATOM 371 O LEU A 26 1.561 -0.471 6.366 1.00 54.34 O ATOM 372 CB LEU A 26 2.774 -0.840 3.078 1.00 11.20 C ATOM 373 CG LEU A 26 4.212 -0.472 2.712 1.00 34.24 C ATOM 374 CD1 LEU A 26 4.358 -0.326 1.205 1.00 22.30 C ATOM 375 CD2 LEU A 26 4.633 0.808 3.418 1.00 55.43 C ATOM 0 H LEU A 26 1.407 -3.142 3.877 1.00 34.41 H new ATOM 0 HA LEU A 26 3.486 -1.379 5.033 1.00 34.52 H new ATOM 0 HB2 LEU A 26 2.388 -1.515 2.315 1.00 11.20 H new ATOM 0 HB3 LEU A 26 2.168 0.065 3.039 1.00 11.20 H new ATOM 0 HG LEU A 26 4.868 -1.277 3.044 1.00 34.24 H new ATOM 0 HD11 LEU A 26 5.388 -0.064 0.963 1.00 22.30 H new ATOM 0 HD12 LEU A 26 4.100 -1.268 0.721 1.00 22.30 H new ATOM 0 HD13 LEU A 26 3.691 0.459 0.849 1.00 22.30 H new ATOM 0 HD21 LEU A 26 5.659 1.053 3.145 1.00 55.43 H new ATOM 0 HD22 LEU A 26 3.973 1.622 3.119 1.00 55.43 H new ATOM 0 HD23 LEU A 26 4.569 0.667 4.497 1.00 55.43 H new ATOM 386 N ARG A 27 0.316 -0.616 4.496 1.00 13.31 N ATOM 387 CA ARG A 27 -0.850 0.025 5.092 1.00 54.40 C ATOM 388 C ARG A 27 -2.117 -0.321 4.315 1.00 73.41 C ATOM 389 O ARG A 27 -2.088 -1.129 3.388 1.00 52.42 O ATOM 390 CB ARG A 27 -0.661 1.543 5.128 1.00 74.21 C ATOM 391 CG ARG A 27 0.110 2.032 6.344 1.00 50.01 C ATOM 392 CD ARG A 27 1.541 2.401 5.984 1.00 40.41 C ATOM 393 NE ARG A 27 2.422 2.373 7.148 1.00 22.21 N ATOM 394 CZ ARG A 27 3.670 2.827 7.136 1.00 61.22 C ATOM 395 NH1 ARG A 27 4.181 3.344 6.026 1.00 0.02 N ATOM 396 NH2 ARG A 27 4.410 2.767 8.236 1.00 62.42 N ATOM 0 H ARG A 27 0.194 -0.892 3.522 1.00 13.31 H new ATOM 0 HA ARG A 27 -0.956 -0.346 6.111 1.00 54.40 H new ATOM 0 HB2 ARG A 27 -0.137 1.857 4.225 1.00 74.21 H new ATOM 0 HB3 ARG A 27 -1.639 2.023 5.111 1.00 74.21 H new ATOM 0 HG2 ARG A 27 -0.394 2.899 6.772 1.00 50.01 H new ATOM 0 HG3 ARG A 27 0.115 1.256 7.110 1.00 50.01 H new ATOM 0 HD2 ARG A 27 1.915 1.709 5.229 1.00 40.41 H new ATOM 0 HD3 ARG A 27 1.558 3.396 5.540 1.00 40.41 H new ATOM 0 HE ARG A 27 2.059 1.983 8.018 1.00 22.21 H new ATOM 0 HH11 ARG A 27 3.615 3.394 5.179 1.00 0.02 H new ATOM 0 HH12 ARG A 27 5.140 3.692 6.020 1.00 0.02 H new ATOM 0 HH21 ARG A 27 4.020 2.372 9.092 1.00 62.42 H new ATOM 0 HH22 ARG A 27 5.368 3.116 8.226 1.00 62.42 H new ATOM 407 N GLY A 28 -3.230 0.296 4.702 1.00 33.54 N ATOM 408 CA GLY A 28 -4.492 0.039 4.033 1.00 51.32 C ATOM 409 C GLY A 28 -4.738 0.987 2.876 1.00 23.10 C ATOM 410 O GLY A 28 -5.881 1.201 2.472 1.00 11.15 O ATOM 0 H GLY A 28 -3.280 0.969 5.467 1.00 33.54 H new ATOM 0 HA2 GLY A 28 -4.503 -0.987 3.666 1.00 51.32 H new ATOM 0 HA3 GLY A 28 -5.306 0.129 4.752 1.00 51.32 H new ATOM 414 N ALA A 29 -3.663 1.560 2.343 1.00 24.11 N ATOM 415 CA ALA A 29 -3.769 2.491 1.227 1.00 23.33 C ATOM 416 C ALA A 29 -4.006 1.752 -0.085 1.00 75.21 C ATOM 417 O ALA A 29 -3.214 1.857 -1.022 1.00 42.43 O ATOM 418 CB ALA A 29 -2.513 3.346 1.133 1.00 51.52 C ATOM 0 H ALA A 29 -2.710 1.395 2.666 1.00 24.11 H new ATOM 0 HA ALA A 29 -4.626 3.140 1.408 1.00 23.33 H new ATOM 0 HB1 ALA A 29 -2.605 4.037 0.295 1.00 51.52 H new ATOM 0 HB2 ALA A 29 -2.387 3.910 2.057 1.00 51.52 H new ATOM 0 HB3 ALA A 29 -1.646 2.703 0.979 1.00 51.52 H new ATOM 424 N CYS A 30 -5.101 1.000 -0.145 1.00 41.11 N ATOM 425 CA CYS A 30 -5.443 0.241 -1.342 1.00 12.15 C ATOM 426 C CYS A 30 -6.945 -0.014 -1.413 1.00 20.03 C ATOM 427 O CYS A 30 -7.668 0.102 -0.422 1.00 73.15 O ATOM 428 CB CYS A 30 -4.688 -1.091 -1.359 1.00 60.00 C ATOM 429 SG CYS A 30 -3.055 -1.008 -2.163 1.00 13.01 S ATOM 0 H CYS A 30 -5.766 0.900 0.622 1.00 41.11 H new ATOM 0 HA CYS A 30 -5.150 0.829 -2.212 1.00 12.15 H new ATOM 0 HB2 CYS A 30 -4.559 -1.437 -0.333 1.00 60.00 H new ATOM 0 HB3 CYS A 30 -5.297 -1.835 -1.872 1.00 60.00 H new ATOM 433 N PRO A 31 -7.429 -0.369 -2.613 1.00 14.04 N ATOM 434 CA PRO A 31 -8.849 -0.648 -2.843 1.00 35.13 C ATOM 435 C PRO A 31 -9.304 -1.939 -2.168 1.00 61.13 C ATOM 436 O PRO A 31 -8.489 -2.806 -1.854 1.00 31.42 O ATOM 437 CB PRO A 31 -8.943 -0.780 -4.365 1.00 14.14 C ATOM 438 CG PRO A 31 -7.576 -1.189 -4.795 1.00 14.52 C ATOM 439 CD PRO A 31 -6.626 -0.528 -3.837 1.00 21.04 C ATOM 0 HA PRO A 31 -9.489 0.131 -2.428 1.00 35.13 H new ATOM 0 HB2 PRO A 31 -9.687 -1.523 -4.653 1.00 14.14 H new ATOM 0 HB3 PRO A 31 -9.238 0.162 -4.827 1.00 14.14 H new ATOM 0 HG2 PRO A 31 -7.466 -2.273 -4.768 1.00 14.52 H new ATOM 0 HG3 PRO A 31 -7.379 -0.874 -5.820 1.00 14.52 H new ATOM 0 HD2 PRO A 31 -5.742 -1.141 -3.661 1.00 21.04 H new ATOM 0 HD3 PRO A 31 -6.277 0.433 -4.216 1.00 21.04 H new ATOM 444 N ARG A 32 -10.609 -2.059 -1.948 1.00 62.22 N ATOM 445 CA ARG A 32 -11.171 -3.243 -1.311 1.00 12.04 C ATOM 446 C ARG A 32 -10.687 -4.515 -2.001 1.00 60.25 C ATOM 447 O ARG A 32 -10.483 -4.535 -3.214 1.00 55.10 O ATOM 448 CB ARG A 32 -12.699 -3.186 -1.337 1.00 11.33 C ATOM 449 CG ARG A 32 -13.267 -1.856 -0.872 1.00 23.22 C ATOM 450 CD ARG A 32 -13.711 -0.997 -2.045 1.00 15.42 C ATOM 451 NE ARG A 32 -14.848 -0.146 -1.702 1.00 53.03 N ATOM 452 CZ ARG A 32 -15.613 0.456 -2.606 1.00 34.12 C ATOM 453 NH1 ARG A 32 -15.367 0.300 -3.900 1.00 41.11 N ATOM 454 NH2 ARG A 32 -16.629 1.215 -2.215 1.00 64.13 N ATOM 0 H ARG A 32 -11.297 -1.350 -2.202 1.00 62.22 H new ATOM 0 HA ARG A 32 -10.832 -3.261 -0.275 1.00 12.04 H new ATOM 0 HB2 ARG A 32 -13.044 -3.384 -2.352 1.00 11.33 H new ATOM 0 HB3 ARG A 32 -13.095 -3.981 -0.705 1.00 11.33 H new ATOM 0 HG2 ARG A 32 -14.114 -2.033 -0.209 1.00 23.22 H new ATOM 0 HG3 ARG A 32 -12.515 -1.321 -0.293 1.00 23.22 H new ATOM 0 HD2 ARG A 32 -12.879 -0.375 -2.374 1.00 15.42 H new ATOM 0 HD3 ARG A 32 -13.979 -1.640 -2.884 1.00 15.42 H new ATOM 0 HE ARG A 32 -15.066 -0.007 -0.715 1.00 53.03 H new ATOM 0 HH11 ARG A 32 -14.588 -0.284 -4.204 1.00 41.11 H new ATOM 0 HH12 ARG A 32 -15.957 0.764 -4.591 1.00 41.11 H new ATOM 0 HH21 ARG A 32 -16.822 1.336 -1.221 1.00 64.13 H new ATOM 0 HH22 ARG A 32 -17.217 1.677 -2.909 1.00 64.13 H new ATOM 465 N GLY A 33 -10.502 -5.574 -1.219 1.00 10.40 N ATOM 466 CA GLY A 33 -10.044 -6.834 -1.774 1.00 24.43 C ATOM 467 C GLY A 33 -8.532 -6.908 -1.871 1.00 43.43 C ATOM 468 O GLY A 33 -7.974 -7.959 -2.184 1.00 52.13 O ATOM 0 H GLY A 33 -10.661 -5.582 -0.212 1.00 10.40 H new ATOM 0 HA2 GLY A 33 -10.406 -7.654 -1.154 1.00 24.43 H new ATOM 0 HA3 GLY A 33 -10.476 -6.969 -2.766 1.00 24.43 H new ATOM 472 N SER A 34 -7.869 -5.786 -1.606 1.00 33.30 N ATOM 473 CA SER A 34 -6.412 -5.726 -1.672 1.00 52.42 C ATOM 474 C SER A 34 -5.864 -4.717 -0.668 1.00 51.55 C ATOM 475 O SER A 34 -6.576 -3.814 -0.227 1.00 53.43 O ATOM 476 CB SER A 34 -5.960 -5.355 -3.086 1.00 50.43 C ATOM 477 OG SER A 34 -6.553 -6.206 -4.052 1.00 30.40 O ATOM 0 H SER A 34 -8.316 -4.908 -1.344 1.00 33.30 H new ATOM 0 HA SER A 34 -6.020 -6.711 -1.420 1.00 52.42 H new ATOM 0 HB2 SER A 34 -6.227 -4.319 -3.296 1.00 50.43 H new ATOM 0 HB3 SER A 34 -4.874 -5.424 -3.154 1.00 50.43 H new ATOM 0 HG SER A 34 -6.249 -5.947 -4.947 1.00 30.40 H new ATOM 482 N ARG A 35 -4.595 -4.877 -0.311 1.00 74.52 N ATOM 483 CA ARG A 35 -3.950 -3.980 0.641 1.00 35.24 C ATOM 484 C ARG A 35 -2.561 -3.579 0.154 1.00 24.25 C ATOM 485 O ARG A 35 -1.948 -4.276 -0.655 1.00 53.54 O ATOM 486 CB ARG A 35 -3.848 -4.650 2.014 1.00 3.52 C ATOM 487 CG ARG A 35 -2.761 -5.707 2.098 1.00 62.41 C ATOM 488 CD ARG A 35 -3.136 -6.817 3.067 1.00 41.34 C ATOM 489 NE ARG A 35 -2.136 -6.989 4.116 1.00 3.14 N ATOM 490 CZ ARG A 35 -2.009 -8.098 4.836 1.00 60.21 C ATOM 491 NH1 ARG A 35 -2.815 -9.128 4.620 1.00 23.41 N ATOM 492 NH2 ARG A 35 -1.073 -8.179 5.773 1.00 14.13 N ATOM 0 H ARG A 35 -3.992 -5.619 -0.666 1.00 74.52 H new ATOM 0 HA ARG A 35 -4.559 -3.080 0.727 1.00 35.24 H new ATOM 0 HB2 ARG A 35 -3.659 -3.886 2.768 1.00 3.52 H new ATOM 0 HB3 ARG A 35 -4.807 -5.107 2.257 1.00 3.52 H new ATOM 0 HG2 ARG A 35 -2.586 -6.130 1.109 1.00 62.41 H new ATOM 0 HG3 ARG A 35 -1.827 -5.245 2.417 1.00 62.41 H new ATOM 0 HD2 ARG A 35 -4.101 -6.592 3.520 1.00 41.34 H new ATOM 0 HD3 ARG A 35 -3.251 -7.752 2.519 1.00 41.34 H new ATOM 0 HE ARG A 35 -1.500 -6.215 4.307 1.00 3.14 H new ATOM 0 HH11 ARG A 35 -3.535 -9.070 3.900 1.00 23.41 H new ATOM 0 HH12 ARG A 35 -2.715 -9.978 5.174 1.00 23.41 H new ATOM 0 HH21 ARG A 35 -0.450 -7.389 5.941 1.00 14.13 H new ATOM 0 HH22 ARG A 35 -0.977 -9.031 6.325 1.00 14.13 H new ATOM 503 N CYS A 36 -2.068 -2.452 0.655 1.00 10.31 N ATOM 504 CA CYS A 36 -0.752 -1.955 0.273 1.00 31.45 C ATOM 505 C CYS A 36 0.350 -2.861 0.815 1.00 0.40 C ATOM 506 O CYS A 36 0.597 -2.902 2.020 1.00 23.54 O ATOM 507 CB CYS A 36 -0.553 -0.527 0.786 1.00 20.32 C ATOM 508 SG CYS A 36 0.968 0.274 0.182 1.00 44.13 S ATOM 0 H CYS A 36 -2.561 -1.865 1.328 1.00 10.31 H new ATOM 0 HA CYS A 36 -0.694 -1.953 -0.815 1.00 31.45 H new ATOM 0 HB2 CYS A 36 -1.411 0.077 0.490 1.00 20.32 H new ATOM 0 HB3 CYS A 36 -0.535 -0.543 1.876 1.00 20.32 H new ATOM 512 N CYS A 37 1.008 -3.586 -0.084 1.00 3.21 N ATOM 513 CA CYS A 37 2.084 -4.492 0.304 1.00 4.51 C ATOM 514 C CYS A 37 3.420 -4.023 -0.267 1.00 15.24 C ATOM 515 O CYS A 37 3.525 -3.711 -1.453 1.00 74.40 O ATOM 516 CB CYS A 37 1.780 -5.911 -0.178 1.00 75.14 C ATOM 517 SG CYS A 37 3.190 -6.743 -0.977 1.00 1.15 S ATOM 0 H CYS A 37 0.815 -3.564 -1.085 1.00 3.21 H new ATOM 0 HA CYS A 37 2.154 -4.492 1.392 1.00 4.51 H new ATOM 0 HB2 CYS A 37 1.453 -6.510 0.672 1.00 75.14 H new ATOM 0 HB3 CYS A 37 0.948 -5.874 -0.881 1.00 75.14 H new ATOM 521 N MET A 38 4.437 -3.978 0.587 1.00 52.01 N ATOM 522 CA MET A 38 5.767 -3.551 0.168 1.00 11.31 C ATOM 523 C MET A 38 6.488 -4.669 -0.577 1.00 24.32 C ATOM 524 O MET A 38 6.494 -5.826 -0.154 1.00 61.35 O ATOM 525 CB MET A 38 6.592 -3.116 1.382 1.00 42.41 C ATOM 526 CG MET A 38 7.595 -2.017 1.071 1.00 60.44 C ATOM 527 SD MET A 38 9.208 -2.665 0.590 1.00 55.03 S ATOM 528 CE MET A 38 10.260 -1.262 0.954 1.00 44.52 C ATOM 0 H MET A 38 4.366 -4.232 1.572 1.00 52.01 H new ATOM 0 HA MET A 38 5.653 -2.704 -0.508 1.00 11.31 H new ATOM 0 HB2 MET A 38 5.917 -2.770 2.165 1.00 42.41 H new ATOM 0 HB3 MET A 38 7.124 -3.981 1.779 1.00 42.41 H new ATOM 0 HG2 MET A 38 7.205 -1.391 0.268 1.00 60.44 H new ATOM 0 HG3 MET A 38 7.711 -1.378 1.946 1.00 60.44 H new ATOM 0 HE1 MET A 38 11.293 -1.508 0.709 1.00 44.52 H new ATOM 0 HE2 MET A 38 9.941 -0.405 0.362 1.00 44.52 H new ATOM 0 HE3 MET A 38 10.187 -1.018 2.014 1.00 44.52 H new ATOM 536 N PRO A 39 7.112 -4.319 -1.712 1.00 74.00 N ATOM 537 CA PRO A 39 7.847 -5.279 -2.540 1.00 14.42 C ATOM 538 C PRO A 39 9.129 -5.760 -1.869 1.00 30.21 C ATOM 539 O PRO A 39 9.371 -5.480 -0.694 1.00 74.04 O ATOM 540 CB PRO A 39 8.172 -4.482 -3.805 1.00 42.34 C ATOM 541 CG PRO A 39 8.177 -3.060 -3.365 1.00 44.24 C ATOM 542 CD PRO A 39 7.145 -2.960 -2.275 1.00 51.01 C ATOM 0 HA PRO A 39 7.268 -6.183 -2.727 1.00 14.42 H new ATOM 0 HB2 PRO A 39 9.138 -4.772 -4.218 1.00 42.34 H new ATOM 0 HB3 PRO A 39 7.428 -4.653 -4.583 1.00 42.34 H new ATOM 0 HG2 PRO A 39 9.161 -2.768 -2.998 1.00 44.24 H new ATOM 0 HG3 PRO A 39 7.935 -2.394 -4.194 1.00 44.24 H new ATOM 0 HD2 PRO A 39 7.424 -2.221 -1.524 1.00 51.01 H new ATOM 0 HD3 PRO A 39 6.172 -2.664 -2.668 1.00 51.01 H new