USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 223 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 12 CYS SG : rot 136:sc= -2.58! USER MOD Set 1.2: A 15 CYS SG : rot -32:sc= -2.95! USER MOD Set 1.3: A 26 CYS SG : rot -150:sc= -2.8! USER MOD Single : A 13 ASN : amide:sc= -4.49! C(o=-4.5!,f=-12!) USER MOD Single : A 14 LYS NZ :NH3+ -153:sc= 0.58 (180deg=0.217) USER MOD Single : A 18 GLN : amide:sc= -3.11 K(o=-3.1,f=-5.5!) USER MOD Single : A 19 ASN : amide:sc= -1.63 K(o=-1.6,f=-5.2!) USER MOD Single : A 21 LYS NZ :NH3+ -167:sc= -0.0868 (180deg=-0.349) USER MOD Single : A 25 LYS NZ :NH3+ 141:sc= 1.16 (180deg=0.261) USER MOD Single : A 28 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0427) USER MOD Single : A 29 CYS SG : rot 130:sc= -4.4! USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N ASP A 9 3.971 4.398 -0.007 1.00 45.01 N ATOM 128 CA ASP A 9 4.447 3.019 0.231 1.00 33.44 C ATOM 129 C ASP A 9 4.611 2.682 1.721 1.00 54.33 C ATOM 130 O ASP A 9 5.128 3.491 2.504 1.00 12.54 O ATOM 131 CB ASP A 9 5.812 2.827 -0.481 1.00 62.24 C ATOM 132 CG ASP A 9 5.773 3.075 -1.993 1.00 2.44 C ATOM 133 OD1 ASP A 9 5.949 4.245 -2.420 1.00 12.23 O ATOM 134 OD2 ASP A 9 5.549 2.121 -2.763 1.00 52.24 O ATOM 0 HA ASP A 9 3.688 2.346 -0.168 1.00 33.44 H new ATOM 0 HB2 ASP A 9 6.541 3.502 -0.032 1.00 62.24 H new ATOM 0 HB3 ASP A 9 6.164 1.811 -0.300 1.00 62.24 H new ATOM 139 N TRP A 10 4.198 1.465 2.082 1.00 31.43 N ATOM 140 CA TRP A 10 4.337 0.923 3.442 1.00 0.40 C ATOM 141 C TRP A 10 4.913 -0.490 3.387 1.00 51.24 C ATOM 142 O TRP A 10 4.678 -1.235 2.426 1.00 65.44 O ATOM 143 CB TRP A 10 2.985 0.947 4.204 1.00 72.05 C ATOM 144 CG TRP A 10 1.804 0.333 3.482 1.00 5.23 C ATOM 145 CD1 TRP A 10 0.971 0.952 2.590 1.00 51.34 C ATOM 146 CD2 TRP A 10 1.315 -1.013 3.608 1.00 43.23 C ATOM 147 NE1 TRP A 10 -0.017 0.085 2.194 1.00 25.22 N ATOM 148 CE2 TRP A 10 0.180 -1.126 2.791 1.00 31.13 C ATOM 149 CE3 TRP A 10 1.727 -2.126 4.337 1.00 3.13 C ATOM 150 CZ2 TRP A 10 -0.549 -2.303 2.681 1.00 23.14 C ATOM 151 CZ3 TRP A 10 1.009 -3.297 4.225 1.00 72.12 C ATOM 152 CH2 TRP A 10 -0.119 -3.379 3.403 1.00 64.52 C ATOM 0 H TRP A 10 3.752 0.818 1.432 1.00 31.43 H new ATOM 0 HA TRP A 10 5.029 1.559 3.994 1.00 0.40 H new ATOM 0 HB2 TRP A 10 3.116 0.426 5.153 1.00 72.05 H new ATOM 0 HB3 TRP A 10 2.742 1.983 4.440 1.00 72.05 H new ATOM 0 HD1 TRP A 10 1.075 1.971 2.248 1.00 51.34 H new ATOM 0 HE1 TRP A 10 -0.779 0.311 1.554 1.00 25.22 H new ATOM 0 HE3 TRP A 10 2.594 -2.072 4.979 1.00 3.13 H new ATOM 0 HZ2 TRP A 10 -1.422 -2.365 2.049 1.00 23.14 H new ATOM 0 HZ3 TRP A 10 1.323 -4.167 4.782 1.00 72.12 H new ATOM 0 HH2 TRP A 10 -0.660 -4.311 3.338 1.00 64.52 H new ATOM 163 N LEU A 11 5.674 -0.832 4.429 1.00 61.34 N ATOM 164 CA LEU A 11 6.292 -2.151 4.593 1.00 62.45 C ATOM 165 C LEU A 11 5.358 -2.948 5.511 1.00 51.34 C ATOM 166 O LEU A 11 4.951 -2.439 6.566 1.00 23.34 O ATOM 167 CB LEU A 11 7.739 -1.981 5.182 1.00 74.11 C ATOM 168 CG LEU A 11 8.748 -3.189 5.092 1.00 55.51 C ATOM 169 CD1 LEU A 11 8.454 -4.308 6.107 1.00 13.51 C ATOM 170 CD2 LEU A 11 8.822 -3.743 3.654 1.00 20.31 C ATOM 0 H LEU A 11 5.882 -0.191 5.195 1.00 61.34 H new ATOM 0 HA LEU A 11 6.412 -2.685 3.650 1.00 62.45 H new ATOM 0 HB2 LEU A 11 8.200 -1.129 4.682 1.00 74.11 H new ATOM 0 HB3 LEU A 11 7.637 -1.715 6.234 1.00 74.11 H new ATOM 0 HG LEU A 11 9.726 -2.790 5.361 1.00 55.51 H new ATOM 0 HD11 LEU A 11 9.186 -5.107 5.990 1.00 13.51 H new ATOM 0 HD12 LEU A 11 8.514 -3.907 7.119 1.00 13.51 H new ATOM 0 HD13 LEU A 11 7.454 -4.704 5.932 1.00 13.51 H new ATOM 0 HD21 LEU A 11 9.525 -4.575 3.620 1.00 20.31 H new ATOM 0 HD22 LEU A 11 7.835 -4.089 3.346 1.00 20.31 H new ATOM 0 HD23 LEU A 11 9.158 -2.957 2.978 1.00 20.31 H new ATOM 182 N CYS A 12 4.980 -4.160 5.089 1.00 52.03 N ATOM 183 CA CYS A 12 4.047 -5.003 5.835 1.00 21.13 C ATOM 184 C CYS A 12 4.673 -5.521 7.134 1.00 42.14 C ATOM 185 O CYS A 12 5.871 -5.808 7.199 1.00 5.42 O ATOM 186 CB CYS A 12 3.581 -6.195 4.983 1.00 52.32 C ATOM 187 SG CYS A 12 2.635 -7.414 5.925 1.00 5.21 S ATOM 0 H CYS A 12 5.313 -4.581 4.222 1.00 52.03 H new ATOM 0 HA CYS A 12 3.187 -4.382 6.086 1.00 21.13 H new ATOM 0 HB2 CYS A 12 2.970 -5.828 4.159 1.00 52.32 H new ATOM 0 HB3 CYS A 12 4.451 -6.681 4.542 1.00 52.32 H new ATOM 0 HG CYS A 12 1.594 -7.780 5.238 1.00 5.21 H new ATOM 192 N ASN A 13 3.835 -5.659 8.154 1.00 35.30 N ATOM 193 CA ASN A 13 4.248 -6.150 9.473 1.00 32.34 C ATOM 194 C ASN A 13 4.189 -7.692 9.514 1.00 11.14 C ATOM 195 O ASN A 13 4.918 -8.326 10.286 1.00 24.32 O ATOM 196 CB ASN A 13 3.375 -5.494 10.581 1.00 21.22 C ATOM 197 CG ASN A 13 1.858 -5.612 10.353 1.00 34.25 C ATOM 198 OD1 ASN A 13 1.365 -6.564 9.755 1.00 21.45 O ATOM 199 ND2 ASN A 13 1.098 -4.647 10.835 1.00 63.23 N ATOM 0 H ASN A 13 2.842 -5.433 8.094 1.00 35.30 H new ATOM 0 HA ASN A 13 5.283 -5.865 9.662 1.00 32.34 H new ATOM 0 HB2 ASN A 13 3.622 -5.952 11.539 1.00 21.22 H new ATOM 0 HB3 ASN A 13 3.637 -4.439 10.655 1.00 21.22 H new ATOM 0 HD21 ASN A 13 0.086 -4.686 10.713 1.00 63.23 H new ATOM 0 HD22 ASN A 13 1.522 -3.862 11.330 1.00 63.23 H new ATOM 206 N LYS A 14 3.310 -8.287 8.673 1.00 22.44 N ATOM 207 CA LYS A 14 3.158 -9.751 8.548 1.00 25.22 C ATOM 208 C LYS A 14 4.090 -10.310 7.443 1.00 22.01 C ATOM 209 O LYS A 14 5.131 -10.895 7.777 1.00 53.14 O ATOM 210 CB LYS A 14 1.679 -10.150 8.288 1.00 2.44 C ATOM 211 CG LYS A 14 0.698 -9.791 9.436 1.00 24.31 C ATOM 212 CD LYS A 14 -0.708 -10.429 9.262 1.00 63.02 C ATOM 213 CE LYS A 14 -1.382 -10.058 7.931 1.00 64.15 C ATOM 214 NZ LYS A 14 -2.677 -10.766 7.736 1.00 71.42 N ATOM 0 H LYS A 14 2.686 -7.761 8.062 1.00 22.44 H new ATOM 0 HA LYS A 14 3.454 -10.197 9.498 1.00 25.22 H new ATOM 0 HB2 LYS A 14 1.341 -9.662 7.374 1.00 2.44 H new ATOM 0 HB3 LYS A 14 1.633 -11.225 8.112 1.00 2.44 H new ATOM 0 HG2 LYS A 14 1.124 -10.119 10.385 1.00 24.31 H new ATOM 0 HG3 LYS A 14 0.594 -8.707 9.491 1.00 24.31 H new ATOM 0 HD2 LYS A 14 -0.618 -11.513 9.326 1.00 63.02 H new ATOM 0 HD3 LYS A 14 -1.348 -10.113 10.086 1.00 63.02 H new ATOM 0 HE2 LYS A 14 -1.551 -8.982 7.900 1.00 64.15 H new ATOM 0 HE3 LYS A 14 -0.711 -10.300 7.107 1.00 64.15 H new ATOM 0 HZ1 LYS A 14 -2.867 -10.867 6.719 1.00 71.42 H new ATOM 0 HZ2 LYS A 14 -2.627 -11.708 8.174 1.00 71.42 H new ATOM 0 HZ3 LYS A 14 -3.442 -10.218 8.179 1.00 71.42 H new ATOM 228 N CYS A 15 3.750 -10.121 6.129 1.00 50.44 N ATOM 229 CA CYS A 15 4.541 -10.718 5.022 1.00 73.22 C ATOM 230 C CYS A 15 5.858 -9.955 4.778 1.00 31.42 C ATOM 231 O CYS A 15 6.847 -10.544 4.324 1.00 61.54 O ATOM 232 CB CYS A 15 3.699 -10.763 3.739 1.00 41.22 C ATOM 233 SG CYS A 15 3.071 -9.148 3.198 1.00 63.04 S ATOM 0 H CYS A 15 2.948 -9.570 5.823 1.00 50.44 H new ATOM 0 HA CYS A 15 4.806 -11.734 5.314 1.00 73.22 H new ATOM 0 HB2 CYS A 15 4.301 -11.192 2.938 1.00 41.22 H new ATOM 0 HB3 CYS A 15 2.854 -11.434 3.896 1.00 41.22 H new ATOM 0 HG CYS A 15 2.848 -8.399 4.237 1.00 63.04 H new ATOM 238 N GLY A 16 5.855 -8.645 5.084 1.00 50.02 N ATOM 239 CA GLY A 16 7.051 -7.796 4.973 1.00 2.23 C ATOM 240 C GLY A 16 7.304 -7.264 3.567 1.00 4.10 C ATOM 241 O GLY A 16 8.461 -7.077 3.174 1.00 51.44 O ATOM 0 H GLY A 16 5.027 -8.149 5.413 1.00 50.02 H new ATOM 0 HA2 GLY A 16 6.951 -6.953 5.657 1.00 2.23 H new ATOM 0 HA3 GLY A 16 7.921 -8.367 5.297 1.00 2.23 H new ATOM 245 N VAL A 17 6.226 -7.006 2.801 1.00 52.21 N ATOM 246 CA VAL A 17 6.333 -6.480 1.415 1.00 22.23 C ATOM 247 C VAL A 17 6.045 -4.972 1.351 1.00 25.00 C ATOM 248 O VAL A 17 5.354 -4.423 2.213 1.00 5.53 O ATOM 249 CB VAL A 17 5.382 -7.244 0.423 1.00 3.00 C ATOM 250 CG1 VAL A 17 5.727 -8.743 0.406 1.00 55.23 C ATOM 251 CG2 VAL A 17 3.884 -7.006 0.750 1.00 23.30 C ATOM 0 H VAL A 17 5.266 -7.152 3.115 1.00 52.21 H new ATOM 0 HA VAL A 17 7.364 -6.649 1.105 1.00 22.23 H new ATOM 0 HB VAL A 17 5.546 -6.841 -0.576 1.00 3.00 H new ATOM 0 HG11 VAL A 17 5.062 -9.262 -0.284 1.00 55.23 H new ATOM 0 HG12 VAL A 17 6.760 -8.875 0.083 1.00 55.23 H new ATOM 0 HG13 VAL A 17 5.604 -9.156 1.407 1.00 55.23 H new ATOM 0 HG21 VAL A 17 3.265 -7.553 0.039 1.00 23.30 H new ATOM 0 HG22 VAL A 17 3.672 -7.356 1.760 1.00 23.30 H new ATOM 0 HG23 VAL A 17 3.661 -5.941 0.681 1.00 23.30 H new ATOM 261 N GLN A 18 6.598 -4.318 0.322 1.00 10.00 N ATOM 262 CA GLN A 18 6.326 -2.910 0.015 1.00 73.34 C ATOM 263 C GLN A 18 5.253 -2.883 -1.078 1.00 35.21 C ATOM 264 O GLN A 18 5.488 -3.415 -2.172 1.00 43.33 O ATOM 265 CB GLN A 18 7.620 -2.202 -0.484 1.00 41.13 C ATOM 266 CG GLN A 18 7.614 -0.664 -0.334 1.00 22.40 C ATOM 267 CD GLN A 18 7.793 -0.188 1.113 1.00 54.24 C ATOM 268 OE1 GLN A 18 7.273 0.845 1.512 1.00 70.24 O ATOM 269 NE2 GLN A 18 8.571 -0.905 1.905 1.00 53.21 N ATOM 0 H GLN A 18 7.253 -4.756 -0.326 1.00 10.00 H new ATOM 0 HA GLN A 18 5.985 -2.383 0.906 1.00 73.34 H new ATOM 0 HB2 GLN A 18 8.472 -2.604 0.065 1.00 41.13 H new ATOM 0 HB3 GLN A 18 7.772 -2.450 -1.534 1.00 41.13 H new ATOM 0 HG2 GLN A 18 8.412 -0.244 -0.947 1.00 22.40 H new ATOM 0 HG3 GLN A 18 6.674 -0.273 -0.723 1.00 22.40 H new ATOM 0 HE21 GLN A 18 8.998 -1.764 1.559 1.00 53.21 H new ATOM 0 HE22 GLN A 18 8.744 -0.599 2.862 1.00 53.21 H new ATOM 278 N ASN A 19 4.097 -2.272 -0.788 1.00 24.33 N ATOM 279 CA ASN A 19 2.923 -2.287 -1.695 1.00 1.22 C ATOM 280 C ASN A 19 3.109 -1.305 -2.876 1.00 35.44 C ATOM 281 O ASN A 19 4.139 -0.645 -2.986 1.00 51.52 O ATOM 282 CB ASN A 19 1.620 -1.934 -0.912 1.00 32.04 C ATOM 283 CG ASN A 19 1.524 -0.454 -0.522 1.00 40.30 C ATOM 284 OD1 ASN A 19 2.520 0.194 -0.194 1.00 25.45 O ATOM 285 ND2 ASN A 19 0.325 0.110 -0.567 1.00 25.42 N ATOM 0 H ASN A 19 3.941 -1.753 0.076 1.00 24.33 H new ATOM 0 HA ASN A 19 2.834 -3.295 -2.100 1.00 1.22 H new ATOM 0 HB2 ASN A 19 0.756 -2.198 -1.522 1.00 32.04 H new ATOM 0 HB3 ASN A 19 1.571 -2.543 -0.010 1.00 32.04 H new ATOM 0 HD21 ASN A 19 0.216 1.096 -0.328 1.00 25.42 H new ATOM 0 HD22 ASN A 19 -0.488 -0.442 -0.841 1.00 25.42 H new ATOM 292 N PHE A 20 2.077 -1.190 -3.731 1.00 24.44 N ATOM 293 CA PHE A 20 2.021 -0.175 -4.811 1.00 1.14 C ATOM 294 C PHE A 20 1.485 1.195 -4.271 1.00 60.15 C ATOM 295 O PHE A 20 0.712 1.882 -4.942 1.00 41.23 O ATOM 296 CB PHE A 20 1.169 -0.724 -6.010 1.00 15.11 C ATOM 297 CG PHE A 20 1.089 0.212 -7.228 1.00 71.12 C ATOM 298 CD1 PHE A 20 2.249 0.735 -7.796 1.00 12.34 C ATOM 299 CD2 PHE A 20 -0.145 0.613 -7.760 1.00 51.13 C ATOM 300 CE1 PHE A 20 2.184 1.615 -8.862 1.00 12.02 C ATOM 301 CE2 PHE A 20 -0.206 1.501 -8.822 1.00 4.45 C ATOM 302 CZ PHE A 20 0.960 2.000 -9.371 1.00 60.23 C ATOM 0 H PHE A 20 1.257 -1.795 -3.697 1.00 24.44 H new ATOM 0 HA PHE A 20 3.029 0.015 -5.179 1.00 1.14 H new ATOM 0 HB2 PHE A 20 1.590 -1.677 -6.329 1.00 15.11 H new ATOM 0 HB3 PHE A 20 0.158 -0.924 -5.657 1.00 15.11 H new ATOM 0 HD1 PHE A 20 3.212 0.450 -7.399 1.00 12.34 H new ATOM 0 HD2 PHE A 20 -1.060 0.225 -7.337 1.00 51.13 H new ATOM 0 HE1 PHE A 20 3.094 2.002 -9.297 1.00 12.02 H new ATOM 0 HE2 PHE A 20 -1.163 1.803 -9.220 1.00 4.45 H new ATOM 0 HZ PHE A 20 0.914 2.692 -10.199 1.00 60.23 H new ATOM 312 N LYS A 21 1.908 1.574 -3.027 1.00 0.20 N ATOM 313 CA LYS A 21 1.534 2.837 -2.297 1.00 61.14 C ATOM 314 C LYS A 21 0.027 3.197 -2.303 1.00 3.41 C ATOM 315 O LYS A 21 -0.358 4.294 -1.902 1.00 40.34 O ATOM 316 CB LYS A 21 2.441 4.037 -2.755 1.00 50.42 C ATOM 317 CG LYS A 21 2.455 4.426 -4.249 1.00 2.32 C ATOM 318 CD LYS A 21 1.211 5.210 -4.720 1.00 64.41 C ATOM 319 CE LYS A 21 1.268 5.505 -6.217 1.00 60.14 C ATOM 320 NZ LYS A 21 2.537 6.185 -6.599 1.00 53.53 N ATOM 0 H LYS A 21 2.542 0.990 -2.481 1.00 0.20 H new ATOM 0 HA LYS A 21 1.733 2.626 -1.246 1.00 61.14 H new ATOM 0 HB2 LYS A 21 2.138 4.916 -2.187 1.00 50.42 H new ATOM 0 HB3 LYS A 21 3.466 3.807 -2.463 1.00 50.42 H new ATOM 0 HG2 LYS A 21 3.343 5.026 -4.446 1.00 2.32 H new ATOM 0 HG3 LYS A 21 2.544 3.519 -4.846 1.00 2.32 H new ATOM 0 HD2 LYS A 21 0.312 4.636 -4.495 1.00 64.41 H new ATOM 0 HD3 LYS A 21 1.139 6.146 -4.166 1.00 64.41 H new ATOM 0 HE2 LYS A 21 1.173 4.573 -6.775 1.00 60.14 H new ATOM 0 HE3 LYS A 21 0.421 6.132 -6.496 1.00 60.14 H new ATOM 0 HZ1 LYS A 21 2.451 6.564 -7.564 1.00 53.53 H new ATOM 0 HZ2 LYS A 21 2.726 6.964 -5.937 1.00 53.53 H new ATOM 0 HZ3 LYS A 21 3.321 5.502 -6.564 1.00 53.53 H new ATOM 334 N ARG A 22 -0.813 2.244 -2.691 1.00 33.32 N ATOM 335 CA ARG A 22 -2.240 2.487 -2.972 1.00 5.14 C ATOM 336 C ARG A 22 -3.058 1.305 -2.446 1.00 25.33 C ATOM 337 O ARG A 22 -4.200 1.478 -2.003 1.00 33.03 O ATOM 338 CB ARG A 22 -2.460 2.694 -4.505 1.00 62.52 C ATOM 339 CG ARG A 22 -3.858 3.239 -4.888 1.00 44.12 C ATOM 340 CD ARG A 22 -4.102 4.667 -4.355 1.00 65.12 C ATOM 341 NE ARG A 22 -5.512 5.080 -4.449 1.00 15.22 N ATOM 342 CZ ARG A 22 -6.042 6.153 -3.835 1.00 32.33 C ATOM 343 NH1 ARG A 22 -5.288 6.964 -3.083 1.00 14.24 N ATOM 344 NH2 ARG A 22 -7.332 6.414 -3.985 1.00 41.03 N ATOM 0 H ARG A 22 -0.530 1.273 -2.823 1.00 33.32 H new ATOM 0 HA ARG A 22 -2.570 3.395 -2.468 1.00 5.14 H new ATOM 0 HB2 ARG A 22 -1.702 3.382 -4.878 1.00 62.52 H new ATOM 0 HB3 ARG A 22 -2.304 1.742 -5.013 1.00 62.52 H new ATOM 0 HG2 ARG A 22 -3.960 3.237 -5.973 1.00 44.12 H new ATOM 0 HG3 ARG A 22 -4.625 2.572 -4.494 1.00 44.12 H new ATOM 0 HD2 ARG A 22 -3.781 4.721 -3.315 1.00 65.12 H new ATOM 0 HD3 ARG A 22 -3.485 5.369 -4.916 1.00 65.12 H new ATOM 0 HE ARG A 22 -6.133 4.510 -5.023 1.00 15.22 H new ATOM 0 HH11 ARG A 22 -4.293 6.773 -2.967 1.00 14.24 H new ATOM 0 HH12 ARG A 22 -5.709 7.773 -2.626 1.00 14.24 H new ATOM 0 HH21 ARG A 22 -7.912 5.804 -4.561 1.00 41.03 H new ATOM 0 HH22 ARG A 22 -7.745 7.225 -3.524 1.00 41.03 H new ATOM 358 N ARG A 23 -2.450 0.100 -2.518 1.00 50.53 N ATOM 359 CA ARG A 23 -2.991 -1.122 -1.902 1.00 44.51 C ATOM 360 C ARG A 23 -3.225 -0.881 -0.401 1.00 61.33 C ATOM 361 O ARG A 23 -2.265 -0.752 0.365 1.00 25.24 O ATOM 362 CB ARG A 23 -2.008 -2.308 -2.118 1.00 13.11 C ATOM 363 CG ARG A 23 -1.821 -2.743 -3.588 1.00 34.02 C ATOM 364 CD ARG A 23 -3.091 -3.367 -4.189 1.00 3.40 C ATOM 365 NE ARG A 23 -2.920 -3.706 -5.609 1.00 34.22 N ATOM 366 CZ ARG A 23 -3.927 -3.899 -6.482 1.00 40.35 C ATOM 367 NH1 ARG A 23 -5.198 -3.802 -6.100 1.00 31.32 N ATOM 368 NH2 ARG A 23 -3.644 -4.182 -7.742 1.00 43.32 N ATOM 0 H ARG A 23 -1.568 -0.048 -3.008 1.00 50.53 H new ATOM 0 HA ARG A 23 -3.942 -1.374 -2.371 1.00 44.51 H new ATOM 0 HB2 ARG A 23 -1.035 -2.033 -1.710 1.00 13.11 H new ATOM 0 HB3 ARG A 23 -2.364 -3.164 -1.544 1.00 13.11 H new ATOM 0 HG2 ARG A 23 -1.529 -1.878 -4.184 1.00 34.02 H new ATOM 0 HG3 ARG A 23 -1.004 -3.462 -3.649 1.00 34.02 H new ATOM 0 HD2 ARG A 23 -3.352 -4.266 -3.631 1.00 3.40 H new ATOM 0 HD3 ARG A 23 -3.923 -2.671 -4.080 1.00 3.40 H new ATOM 0 HE ARG A 23 -1.967 -3.802 -5.959 1.00 34.22 H new ATOM 0 HH11 ARG A 23 -5.424 -3.578 -5.131 1.00 31.32 H new ATOM 0 HH12 ARG A 23 -5.947 -3.952 -6.776 1.00 31.32 H new ATOM 0 HH21 ARG A 23 -2.672 -4.252 -8.043 1.00 43.32 H new ATOM 0 HH22 ARG A 23 -4.398 -4.330 -8.413 1.00 43.32 H new ATOM 382 N GLU A 24 -4.510 -0.729 -0.034 1.00 53.02 N ATOM 383 CA GLU A 24 -4.944 -0.510 1.355 1.00 45.24 C ATOM 384 C GLU A 24 -4.480 -1.673 2.239 1.00 23.15 C ATOM 385 O GLU A 24 -3.871 -1.464 3.284 1.00 24.30 O ATOM 386 CB GLU A 24 -6.482 -0.342 1.403 1.00 34.20 C ATOM 387 CG GLU A 24 -7.078 -0.187 2.814 1.00 53.11 C ATOM 388 CD GLU A 24 -8.591 0.077 2.802 1.00 51.41 C ATOM 389 OE1 GLU A 24 -9.347 -0.782 2.308 1.00 10.52 O ATOM 390 OE2 GLU A 24 -9.035 1.144 3.276 1.00 40.41 O ATOM 0 H GLU A 24 -5.282 -0.755 -0.700 1.00 53.02 H new ATOM 0 HA GLU A 24 -4.491 0.404 1.739 1.00 45.24 H new ATOM 0 HB2 GLU A 24 -6.755 0.532 0.812 1.00 34.20 H new ATOM 0 HB3 GLU A 24 -6.942 -1.207 0.924 1.00 34.20 H new ATOM 0 HG2 GLU A 24 -6.877 -1.091 3.388 1.00 53.11 H new ATOM 0 HG3 GLU A 24 -6.576 0.634 3.326 1.00 53.11 H new ATOM 397 N LYS A 25 -4.772 -2.899 1.790 1.00 41.12 N ATOM 398 CA LYS A 25 -4.205 -4.126 2.376 1.00 64.13 C ATOM 399 C LYS A 25 -3.088 -4.657 1.466 1.00 11.21 C ATOM 400 O LYS A 25 -2.966 -4.218 0.315 1.00 15.22 O ATOM 401 CB LYS A 25 -5.276 -5.236 2.586 1.00 22.20 C ATOM 402 CG LYS A 25 -6.350 -4.964 3.671 1.00 13.35 C ATOM 403 CD LYS A 25 -7.440 -3.961 3.244 1.00 55.33 C ATOM 404 CE LYS A 25 -8.245 -4.448 2.029 1.00 10.34 C ATOM 405 NZ LYS A 25 -9.308 -3.487 1.636 1.00 45.33 N ATOM 0 H LYS A 25 -5.407 -3.072 1.011 1.00 41.12 H new ATOM 0 HA LYS A 25 -3.809 -3.867 3.358 1.00 64.13 H new ATOM 0 HB2 LYS A 25 -5.785 -5.403 1.637 1.00 22.20 H new ATOM 0 HB3 LYS A 25 -4.762 -6.163 2.840 1.00 22.20 H new ATOM 0 HG2 LYS A 25 -6.825 -5.907 3.940 1.00 13.35 H new ATOM 0 HG3 LYS A 25 -5.857 -4.588 4.568 1.00 13.35 H new ATOM 0 HD2 LYS A 25 -8.118 -3.789 4.080 1.00 55.33 H new ATOM 0 HD3 LYS A 25 -6.976 -3.004 3.008 1.00 55.33 H new ATOM 0 HE2 LYS A 25 -7.570 -4.604 1.187 1.00 10.34 H new ATOM 0 HE3 LYS A 25 -8.697 -5.413 2.258 1.00 10.34 H new ATOM 0 HZ1 LYS A 25 -9.368 -3.440 0.599 1.00 45.33 H new ATOM 0 HZ2 LYS A 25 -10.221 -3.802 2.022 1.00 45.33 H new ATOM 0 HZ3 LYS A 25 -9.080 -2.545 2.012 1.00 45.33 H new ATOM 419 N CYS A 26 -2.270 -5.594 1.997 1.00 24.03 N ATOM 420 CA CYS A 26 -1.275 -6.324 1.192 1.00 44.10 C ATOM 421 C CYS A 26 -1.986 -7.119 0.078 1.00 53.51 C ATOM 422 O CYS A 26 -3.031 -7.742 0.318 1.00 52.32 O ATOM 423 CB CYS A 26 -0.432 -7.280 2.073 1.00 22.21 C ATOM 424 SG CYS A 26 0.929 -6.478 2.959 1.00 43.45 S ATOM 0 H CYS A 26 -2.283 -5.860 2.982 1.00 24.03 H new ATOM 0 HA CYS A 26 -0.599 -5.596 0.744 1.00 44.10 H new ATOM 0 HB2 CYS A 26 -1.089 -7.759 2.799 1.00 22.21 H new ATOM 0 HB3 CYS A 26 -0.023 -8.070 1.442 1.00 22.21 H new ATOM 0 HG CYS A 26 1.899 -7.328 3.126 1.00 43.45 H new ATOM 429 N PHE A 27 -1.368 -7.118 -1.114 1.00 24.21 N ATOM 430 CA PHE A 27 -1.911 -7.738 -2.345 1.00 14.22 C ATOM 431 C PHE A 27 -2.068 -9.280 -2.237 1.00 40.11 C ATOM 432 O PHE A 27 -2.640 -9.898 -3.139 1.00 55.11 O ATOM 433 CB PHE A 27 -1.016 -7.352 -3.564 1.00 30.54 C ATOM 434 CG PHE A 27 0.447 -7.819 -3.482 1.00 32.12 C ATOM 435 CD1 PHE A 27 1.377 -7.135 -2.693 1.00 70.02 C ATOM 436 CD2 PHE A 27 0.896 -8.926 -4.205 1.00 43.13 C ATOM 437 CE1 PHE A 27 2.692 -7.542 -2.632 1.00 24.12 C ATOM 438 CE2 PHE A 27 2.216 -9.328 -4.137 1.00 12.25 C ATOM 439 CZ PHE A 27 3.112 -8.636 -3.351 1.00 33.14 C ATOM 0 H PHE A 27 -0.459 -6.679 -1.257 1.00 24.21 H new ATOM 0 HA PHE A 27 -2.918 -7.346 -2.488 1.00 14.22 H new ATOM 0 HB2 PHE A 27 -1.462 -7.768 -4.467 1.00 30.54 H new ATOM 0 HB3 PHE A 27 -1.028 -6.268 -3.673 1.00 30.54 H new ATOM 0 HD1 PHE A 27 1.060 -6.274 -2.123 1.00 70.02 H new ATOM 0 HD2 PHE A 27 0.203 -9.475 -4.825 1.00 43.13 H new ATOM 0 HE1 PHE A 27 3.395 -7.000 -2.017 1.00 24.12 H new ATOM 0 HE2 PHE A 27 2.547 -10.187 -4.702 1.00 12.25 H new ATOM 0 HZ PHE A 27 4.143 -8.953 -3.300 1.00 33.14 H new ATOM 449 N LYS A 28 -1.545 -9.897 -1.149 1.00 24.25 N ATOM 450 CA LYS A 28 -1.726 -11.343 -0.881 1.00 15.11 C ATOM 451 C LYS A 28 -1.988 -11.640 0.619 1.00 3.14 C ATOM 452 O LYS A 28 -2.846 -12.473 0.938 1.00 24.15 O ATOM 453 CB LYS A 28 -0.530 -12.192 -1.467 1.00 41.21 C ATOM 454 CG LYS A 28 0.894 -11.572 -1.378 1.00 13.51 C ATOM 455 CD LYS A 28 1.415 -11.332 0.047 1.00 42.41 C ATOM 456 CE LYS A 28 2.869 -10.841 0.072 1.00 31.13 C ATOM 457 NZ LYS A 28 3.838 -11.884 -0.390 1.00 11.25 N ATOM 0 H LYS A 28 -0.993 -9.413 -0.441 1.00 24.25 H new ATOM 0 HA LYS A 28 -2.628 -11.656 -1.408 1.00 15.11 H new ATOM 0 HB2 LYS A 28 -0.513 -13.152 -0.951 1.00 41.21 H new ATOM 0 HB3 LYS A 28 -0.744 -12.397 -2.516 1.00 41.21 H new ATOM 0 HG2 LYS A 28 1.592 -12.229 -1.897 1.00 13.51 H new ATOM 0 HG3 LYS A 28 0.893 -10.622 -1.912 1.00 13.51 H new ATOM 0 HD2 LYS A 28 0.780 -10.598 0.543 1.00 42.41 H new ATOM 0 HD3 LYS A 28 1.339 -12.257 0.618 1.00 42.41 H new ATOM 0 HE2 LYS A 28 2.961 -9.959 -0.561 1.00 31.13 H new ATOM 0 HE3 LYS A 28 3.127 -10.534 1.085 1.00 31.13 H new ATOM 0 HZ1 LYS A 28 4.810 -11.552 -0.227 1.00 11.25 H new ATOM 0 HZ2 LYS A 28 3.679 -12.764 0.140 1.00 11.25 H new ATOM 0 HZ3 LYS A 28 3.699 -12.062 -1.405 1.00 11.25 H new ATOM 471 N CYS A 29 -1.270 -10.956 1.531 1.00 31.04 N ATOM 472 CA CYS A 29 -1.302 -11.252 2.970 1.00 44.13 C ATOM 473 C CYS A 29 -2.449 -10.515 3.682 1.00 44.21 C ATOM 474 O CYS A 29 -2.918 -10.956 4.740 1.00 55.00 O ATOM 475 CB CYS A 29 0.060 -10.872 3.541 1.00 43.33 C ATOM 476 SG CYS A 29 0.287 -11.238 5.300 1.00 25.41 S ATOM 0 H CYS A 29 -0.652 -10.182 1.287 1.00 31.04 H new ATOM 0 HA CYS A 29 -1.495 -12.313 3.132 1.00 44.13 H new ATOM 0 HB2 CYS A 29 0.832 -11.394 2.975 1.00 43.33 H new ATOM 0 HB3 CYS A 29 0.217 -9.805 3.385 1.00 43.33 H new ATOM 0 HG CYS A 29 1.401 -11.887 5.468 1.00 25.41 H new ATOM 481 N GLY A 30 -2.884 -9.387 3.090 1.00 12.11 N ATOM 482 CA GLY A 30 -4.115 -8.702 3.483 1.00 14.33 C ATOM 483 C GLY A 30 -4.079 -7.965 4.819 1.00 71.44 C ATOM 484 O GLY A 30 -5.113 -7.881 5.490 1.00 65.45 O ATOM 0 H GLY A 30 -2.386 -8.930 2.326 1.00 12.11 H new ATOM 0 HA2 GLY A 30 -4.372 -7.985 2.703 1.00 14.33 H new ATOM 0 HA3 GLY A 30 -4.919 -9.437 3.519 1.00 14.33 H new ATOM 488 N VAL A 31 -2.911 -7.417 5.221 1.00 20.15 N ATOM 489 CA VAL A 31 -2.839 -6.510 6.392 1.00 51.04 C ATOM 490 C VAL A 31 -3.199 -5.071 5.956 1.00 14.11 C ATOM 491 O VAL A 31 -2.609 -4.569 5.002 1.00 43.12 O ATOM 492 CB VAL A 31 -1.433 -6.520 7.117 1.00 63.24 C ATOM 493 CG1 VAL A 31 -0.270 -6.146 6.182 1.00 62.52 C ATOM 494 CG2 VAL A 31 -1.445 -5.614 8.376 1.00 31.50 C ATOM 0 H VAL A 31 -2.016 -7.583 4.761 1.00 20.15 H new ATOM 0 HA VAL A 31 -3.560 -6.881 7.120 1.00 51.04 H new ATOM 0 HB VAL A 31 -1.259 -7.549 7.431 1.00 63.24 H new ATOM 0 HG11 VAL A 31 0.667 -6.171 6.739 1.00 62.52 H new ATOM 0 HG12 VAL A 31 -0.222 -6.858 5.358 1.00 62.52 H new ATOM 0 HG13 VAL A 31 -0.430 -5.143 5.786 1.00 62.52 H new ATOM 0 HG21 VAL A 31 -0.465 -5.641 8.853 1.00 31.50 H new ATOM 0 HG22 VAL A 31 -1.679 -4.590 8.085 1.00 31.50 H new ATOM 0 HG23 VAL A 31 -2.199 -5.974 9.076 1.00 31.50 H new ATOM 504 N PRO A 32 -4.207 -4.401 6.604 1.00 42.54 N ATOM 505 CA PRO A 32 -4.488 -2.968 6.347 1.00 61.13 C ATOM 506 C PRO A 32 -3.285 -2.082 6.735 1.00 21.24 C ATOM 507 O PRO A 32 -2.572 -2.385 7.706 1.00 40.20 O ATOM 508 CB PRO A 32 -5.741 -2.675 7.225 1.00 23.44 C ATOM 509 CG PRO A 32 -5.744 -3.754 8.269 1.00 73.24 C ATOM 510 CD PRO A 32 -5.166 -4.977 7.594 1.00 2.53 C ATOM 0 HA PRO A 32 -4.663 -2.750 5.293 1.00 61.13 H new ATOM 0 HB2 PRO A 32 -5.682 -1.686 7.680 1.00 23.44 H new ATOM 0 HB3 PRO A 32 -6.654 -2.699 6.630 1.00 23.44 H new ATOM 0 HG2 PRO A 32 -5.146 -3.464 9.133 1.00 73.24 H new ATOM 0 HG3 PRO A 32 -6.754 -3.947 8.630 1.00 73.24 H new ATOM 0 HD2 PRO A 32 -4.664 -5.631 8.307 1.00 2.53 H new ATOM 0 HD3 PRO A 32 -5.939 -5.571 7.107 1.00 2.53 H new ATOM 518 N LYS A 33 -3.066 -1.008 5.952 1.00 60.02 N ATOM 519 CA LYS A 33 -2.005 -0.014 6.210 1.00 50.10 C ATOM 520 C LYS A 33 -2.158 0.600 7.615 1.00 13.03 C ATOM 521 O LYS A 33 -1.170 0.903 8.267 1.00 75.20 O ATOM 522 CB LYS A 33 -2.009 1.121 5.150 1.00 54.12 C ATOM 523 CG LYS A 33 -0.854 2.142 5.333 1.00 72.33 C ATOM 524 CD LYS A 33 -0.986 3.396 4.441 1.00 31.00 C ATOM 525 CE LYS A 33 -2.154 4.292 4.866 1.00 63.23 C ATOM 526 NZ LYS A 33 -2.296 5.477 3.984 1.00 25.42 N ATOM 0 H LYS A 33 -3.621 -0.804 5.121 1.00 60.02 H new ATOM 0 HA LYS A 33 -1.054 -0.543 6.147 1.00 50.10 H new ATOM 0 HB2 LYS A 33 -1.939 0.679 4.156 1.00 54.12 H new ATOM 0 HB3 LYS A 33 -2.961 1.649 5.198 1.00 54.12 H new ATOM 0 HG2 LYS A 33 -0.817 2.452 6.377 1.00 72.33 H new ATOM 0 HG3 LYS A 33 0.093 1.649 5.113 1.00 72.33 H new ATOM 0 HD2 LYS A 33 -0.059 3.968 4.482 1.00 31.00 H new ATOM 0 HD3 LYS A 33 -1.125 3.089 3.404 1.00 31.00 H new ATOM 0 HE2 LYS A 33 -3.078 3.715 4.849 1.00 63.23 H new ATOM 0 HE3 LYS A 33 -2.003 4.621 5.894 1.00 63.23 H new ATOM 0 HZ1 LYS A 33 -3.097 6.056 4.307 1.00 25.42 H new ATOM 0 HZ2 LYS A 33 -1.424 6.043 4.019 1.00 25.42 H new ATOM 0 HZ3 LYS A 33 -2.466 5.164 3.007 1.00 25.42 H new ATOM 540 N SER A 34 -3.413 0.743 8.069 1.00 72.52 N ATOM 541 CA SER A 34 -3.734 1.271 9.403 1.00 61.52 C ATOM 542 C SER A 34 -3.123 0.393 10.537 1.00 14.22 C ATOM 543 O SER A 34 -2.706 0.915 11.575 1.00 71.42 O ATOM 544 CB SER A 34 -5.269 1.402 9.543 1.00 21.50 C ATOM 545 OG SER A 34 -5.639 1.974 10.787 1.00 1.01 O ATOM 0 H SER A 34 -4.236 0.495 7.519 1.00 72.52 H new ATOM 0 HA SER A 34 -3.284 2.258 9.508 1.00 61.52 H new ATOM 0 HB2 SER A 34 -5.657 2.017 8.731 1.00 21.50 H new ATOM 0 HB3 SER A 34 -5.728 0.418 9.445 1.00 21.50 H new ATOM 0 HG SER A 34 -6.615 2.042 10.838 1.00 1.01 H new ATOM 551 N GLU A 35 -3.052 -0.935 10.300 1.00 21.21 N ATOM 552 CA GLU A 35 -2.427 -1.909 11.231 1.00 2.11 C ATOM 553 C GLU A 35 -0.896 -2.003 10.987 1.00 25.10 C ATOM 554 O GLU A 35 -0.133 -2.361 11.896 1.00 53.11 O ATOM 555 CB GLU A 35 -3.091 -3.304 10.990 1.00 0.51 C ATOM 556 CG GLU A 35 -2.586 -4.474 11.872 1.00 31.32 C ATOM 557 CD GLU A 35 -2.907 -4.307 13.365 1.00 34.10 C ATOM 558 OE1 GLU A 35 -4.087 -4.461 13.744 1.00 42.21 O ATOM 559 OE2 GLU A 35 -1.997 -4.024 14.168 1.00 75.11 O ATOM 0 H GLU A 35 -3.427 -1.366 9.455 1.00 21.21 H new ATOM 0 HA GLU A 35 -2.581 -1.583 12.260 1.00 2.11 H new ATOM 0 HB2 GLU A 35 -4.165 -3.201 11.143 1.00 0.51 H new ATOM 0 HB3 GLU A 35 -2.942 -3.576 9.945 1.00 0.51 H new ATOM 0 HG2 GLU A 35 -3.030 -5.403 11.516 1.00 31.32 H new ATOM 0 HG3 GLU A 35 -1.507 -4.569 11.750 1.00 31.32 H new ATOM 566 N ALA A 36 -0.453 -1.611 9.774 1.00 35.35 N ATOM 567 CA ALA A 36 0.959 -1.732 9.341 1.00 14.34 C ATOM 568 C ALA A 36 1.809 -0.565 9.859 1.00 21.05 C ATOM 569 O ALA A 36 2.979 -0.754 10.212 1.00 74.13 O ATOM 570 CB ALA A 36 1.033 -1.824 7.811 1.00 13.25 C ATOM 0 H ALA A 36 -1.062 -1.202 9.066 1.00 35.35 H new ATOM 0 HA ALA A 36 1.369 -2.646 9.770 1.00 14.34 H new ATOM 0 HB1 ALA A 36 2.074 -1.913 7.502 1.00 13.25 H new ATOM 0 HB2 ALA A 36 0.478 -2.699 7.472 1.00 13.25 H new ATOM 0 HB3 ALA A 36 0.599 -0.926 7.371 1.00 13.25 H new