USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 200 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 9 THR OG1 : rot 180:sc= 0.0165 USER MOD Set 1.2: A 12 ASN : amide:sc= 0 X(o=0.016,f=0.38) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0103 USER MOD Single : A 20 HIS : no HD1:sc= -1.85! C(o=-0.59!,f=-12!) USER MOD Single : A 27 SER OG : rot -40:sc= 0.422 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot -51:sc= 0.734 USER MOD Single : A 33 ASN : amide:sc= 0.674 K(o=0.67,f=0) USER MOD Single : A 34 SER OG : rot -1:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 85 N CYS A 7 -10.635 1.844 -1.280 1.00 0.00 N ATOM 86 CA CYS A 7 -9.229 1.872 -0.916 1.00 0.00 C ATOM 87 C CYS A 7 -8.457 0.848 -1.737 1.00 0.00 C ATOM 88 O CYS A 7 -9.045 -0.071 -2.311 1.00 0.00 O ATOM 89 CB CYS A 7 -9.080 1.585 0.584 1.00 0.00 C ATOM 90 SG CYS A 7 -9.949 0.082 1.141 1.00 0.00 S ATOM 0 HA CYS A 7 -8.820 2.860 -1.127 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.021 1.489 0.822 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.457 2.440 1.146 1.00 0.00 H new ATOM 95 N VAL A 8 -7.148 1.014 -1.803 1.00 0.00 N ATOM 96 CA VAL A 8 -6.307 0.094 -2.544 1.00 0.00 C ATOM 97 C VAL A 8 -5.924 -1.102 -1.671 1.00 0.00 C ATOM 98 O VAL A 8 -5.435 -0.948 -0.546 1.00 0.00 O ATOM 99 CB VAL A 8 -5.052 0.799 -3.120 1.00 0.00 C ATOM 100 CG1 VAL A 8 -4.328 1.602 -2.057 1.00 0.00 C ATOM 101 CG2 VAL A 8 -4.110 -0.207 -3.760 1.00 0.00 C ATOM 0 H VAL A 8 -6.645 1.778 -1.352 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.881 -0.274 -3.394 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.392 1.492 -3.889 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.454 2.082 -2.496 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.998 2.363 -1.657 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.011 0.938 -1.252 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.238 0.313 -4.156 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.791 -0.933 -3.013 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -4.625 -0.723 -4.571 1.00 0.00 H new ATOM 111 N THR A 9 -6.186 -2.290 -2.193 1.00 0.00 N ATOM 112 CA THR A 9 -5.997 -3.525 -1.451 1.00 0.00 C ATOM 113 C THR A 9 -4.568 -4.053 -1.559 1.00 0.00 C ATOM 114 O THR A 9 -3.755 -3.539 -2.332 1.00 0.00 O ATOM 115 CB THR A 9 -6.986 -4.598 -1.935 1.00 0.00 C ATOM 116 OG1 THR A 9 -6.998 -4.645 -3.368 1.00 0.00 O ATOM 117 CG2 THR A 9 -8.388 -4.309 -1.426 1.00 0.00 C ATOM 0 H THR A 9 -6.535 -2.424 -3.142 1.00 0.00 H new ATOM 0 HA THR A 9 -6.187 -3.298 -0.402 1.00 0.00 H new ATOM 0 HB THR A 9 -6.662 -5.561 -1.541 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.629 -5.332 -3.667 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.070 -5.081 -1.781 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.385 -4.301 -0.336 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.716 -3.337 -1.795 1.00 0.00 H new ATOM 125 N ARG A 10 -4.280 -5.079 -0.767 1.00 0.00 N ATOM 126 CA ARG A 10 -2.954 -5.676 -0.697 1.00 0.00 C ATOM 127 C ARG A 10 -2.461 -6.123 -2.071 1.00 0.00 C ATOM 128 O ARG A 10 -3.188 -6.776 -2.824 1.00 0.00 O ATOM 129 CB ARG A 10 -2.994 -6.872 0.256 1.00 0.00 C ATOM 130 CG ARG A 10 -1.670 -7.604 0.388 1.00 0.00 C ATOM 131 CD ARG A 10 -1.832 -8.881 1.201 1.00 0.00 C ATOM 132 NE ARG A 10 -2.703 -9.837 0.523 1.00 0.00 N ATOM 133 CZ ARG A 10 -3.612 -10.593 1.137 1.00 0.00 C ATOM 134 NH1 ARG A 10 -3.774 -10.517 2.452 1.00 0.00 N ATOM 135 NH2 ARG A 10 -4.365 -11.420 0.427 1.00 0.00 N ATOM 0 H ARG A 10 -4.964 -5.521 -0.153 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.258 -4.923 -0.328 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.306 -6.527 1.242 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.752 -7.574 -0.091 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.283 -7.845 -0.602 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.937 -6.954 0.867 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.855 -9.333 1.370 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.246 -8.641 2.180 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.609 -9.932 -0.488 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.200 -9.876 3.000 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.472 -11.099 2.914 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.247 -11.476 -0.585 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.062 -12.001 0.892 1.00 0.00 H new ATOM 149 N GLY A 11 -1.229 -5.752 -2.393 1.00 0.00 N ATOM 150 CA GLY A 11 -0.611 -6.205 -3.624 1.00 0.00 C ATOM 151 C GLY A 11 -0.759 -5.218 -4.765 1.00 0.00 C ATOM 152 O GLY A 11 -0.001 -5.268 -5.735 1.00 0.00 O ATOM 0 H GLY A 11 -0.644 -5.143 -1.821 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.449 -6.388 -3.445 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.054 -7.157 -3.916 1.00 0.00 H new ATOM 156 N ASN A 12 -1.716 -4.310 -4.651 1.00 0.00 N ATOM 157 CA ASN A 12 -1.966 -3.346 -5.711 1.00 0.00 C ATOM 158 C ASN A 12 -1.059 -2.135 -5.567 1.00 0.00 C ATOM 159 O ASN A 12 -0.523 -1.866 -4.486 1.00 0.00 O ATOM 160 CB ASN A 12 -3.432 -2.915 -5.734 1.00 0.00 C ATOM 161 CG ASN A 12 -4.335 -3.943 -6.389 1.00 0.00 C ATOM 162 OD1 ASN A 12 -4.441 -3.996 -7.615 1.00 0.00 O ATOM 163 ND2 ASN A 12 -5.020 -4.746 -5.589 1.00 0.00 N ATOM 0 H ASN A 12 -2.329 -4.220 -3.841 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.742 -3.834 -6.660 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.770 -2.738 -4.713 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.520 -1.968 -6.267 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.659 -5.435 -5.984 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.908 -4.675 -4.578 1.00 0.00 H new ATOM 170 N PHE A 13 -0.886 -1.420 -6.671 1.00 0.00 N ATOM 171 CA PHE A 13 0.015 -0.277 -6.728 1.00 0.00 C ATOM 172 C PHE A 13 -0.509 0.869 -5.870 1.00 0.00 C ATOM 173 O PHE A 13 -1.713 1.100 -5.783 1.00 0.00 O ATOM 174 CB PHE A 13 0.186 0.182 -8.181 1.00 0.00 C ATOM 175 CG PHE A 13 1.312 1.156 -8.394 1.00 0.00 C ATOM 176 CD1 PHE A 13 2.589 0.702 -8.681 1.00 0.00 C ATOM 177 CD2 PHE A 13 1.096 2.523 -8.309 1.00 0.00 C ATOM 178 CE1 PHE A 13 3.628 1.591 -8.880 1.00 0.00 C ATOM 179 CE2 PHE A 13 2.131 3.417 -8.508 1.00 0.00 C ATOM 180 CZ PHE A 13 3.399 2.950 -8.792 1.00 0.00 C ATOM 0 H PHE A 13 -1.365 -1.616 -7.550 1.00 0.00 H new ATOM 0 HA PHE A 13 0.985 -0.581 -6.334 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.354 -0.693 -8.809 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.744 0.641 -8.517 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.775 -0.360 -8.750 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.107 2.894 -8.085 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.618 1.223 -9.104 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.948 4.479 -8.441 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.210 3.646 -8.945 1.00 0.00 H new ATOM 190 N CYS A 14 0.407 1.575 -5.243 1.00 0.00 N ATOM 191 CA CYS A 14 0.070 2.675 -4.363 1.00 0.00 C ATOM 192 C CYS A 14 0.947 3.884 -4.682 1.00 0.00 C ATOM 193 O CYS A 14 2.126 3.732 -5.003 1.00 0.00 O ATOM 194 CB CYS A 14 0.258 2.229 -2.910 1.00 0.00 C ATOM 195 SG CYS A 14 0.130 3.563 -1.679 1.00 0.00 S ATOM 0 H CYS A 14 1.409 1.403 -5.329 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.970 2.965 -4.511 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.487 1.468 -2.679 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.236 1.757 -2.813 1.00 0.00 H new ATOM 200 N ALA A 15 0.358 5.074 -4.634 1.00 0.00 N ATOM 201 CA ALA A 15 1.096 6.307 -4.881 1.00 0.00 C ATOM 202 C ALA A 15 2.085 6.562 -3.752 1.00 0.00 C ATOM 203 O ALA A 15 1.931 5.998 -2.670 1.00 0.00 O ATOM 204 CB ALA A 15 0.131 7.479 -5.020 1.00 0.00 C ATOM 0 H ALA A 15 -0.631 5.211 -4.426 1.00 0.00 H new ATOM 0 HA ALA A 15 1.652 6.204 -5.813 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.694 8.394 -5.204 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.546 7.296 -5.854 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.446 7.586 -4.101 1.00 0.00 H new ATOM 210 N THR A 16 3.084 7.410 -3.999 1.00 0.00 N ATOM 211 CA THR A 16 4.128 7.686 -3.019 1.00 0.00 C ATOM 212 C THR A 16 3.559 7.928 -1.617 1.00 0.00 C ATOM 213 O THR A 16 2.780 8.859 -1.398 1.00 0.00 O ATOM 214 CB THR A 16 4.984 8.887 -3.445 1.00 0.00 C ATOM 215 OG1 THR A 16 4.180 9.849 -4.144 1.00 0.00 O ATOM 216 CG2 THR A 16 6.137 8.440 -4.331 1.00 0.00 C ATOM 0 H THR A 16 3.190 7.919 -4.876 1.00 0.00 H new ATOM 0 HA THR A 16 4.756 6.796 -2.978 1.00 0.00 H new ATOM 0 HB THR A 16 5.393 9.348 -2.546 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.737 10.611 -4.409 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.730 9.307 -4.621 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.765 7.737 -3.784 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.743 7.955 -5.224 1.00 0.00 H new ATOM 224 N PRO A 17 3.948 7.068 -0.658 1.00 0.00 N ATOM 225 CA PRO A 17 3.320 6.984 0.670 1.00 0.00 C ATOM 226 C PRO A 17 3.173 8.328 1.370 1.00 0.00 C ATOM 227 O PRO A 17 2.079 8.685 1.818 1.00 0.00 O ATOM 228 CB PRO A 17 4.276 6.082 1.459 1.00 0.00 C ATOM 229 CG PRO A 17 4.945 5.246 0.428 1.00 0.00 C ATOM 230 CD PRO A 17 5.063 6.114 -0.798 1.00 0.00 C ATOM 0 HA PRO A 17 2.300 6.608 0.593 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.000 6.670 2.023 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.736 5.466 2.178 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.927 4.917 0.769 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.364 4.348 0.216 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.025 6.625 -0.836 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.977 5.528 -1.713 1.00 0.00 H new ATOM 238 N GLU A 18 4.259 9.091 1.406 1.00 0.00 N ATOM 239 CA GLU A 18 4.338 10.291 2.238 1.00 0.00 C ATOM 240 C GLU A 18 3.445 11.414 1.702 1.00 0.00 C ATOM 241 O GLU A 18 3.260 12.441 2.355 1.00 0.00 O ATOM 242 CB GLU A 18 5.792 10.760 2.314 1.00 0.00 C ATOM 243 CG GLU A 18 6.081 11.700 3.472 1.00 0.00 C ATOM 244 CD GLU A 18 5.723 11.090 4.810 1.00 0.00 C ATOM 245 OE1 GLU A 18 6.472 10.211 5.291 1.00 0.00 O ATOM 246 OE2 GLU A 18 4.694 11.488 5.389 1.00 0.00 O ATOM 0 H GLU A 18 5.103 8.900 0.866 1.00 0.00 H new ATOM 0 HA GLU A 18 3.978 10.039 3.236 1.00 0.00 H new ATOM 0 HB2 GLU A 18 6.440 9.888 2.398 1.00 0.00 H new ATOM 0 HB3 GLU A 18 6.050 11.260 1.381 1.00 0.00 H new ATOM 0 HG2 GLU A 18 7.138 11.965 3.467 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.520 12.625 3.335 1.00 0.00 H new ATOM 253 N VAL A 19 2.892 11.213 0.518 1.00 0.00 N ATOM 254 CA VAL A 19 2.037 12.220 -0.099 1.00 0.00 C ATOM 255 C VAL A 19 0.586 12.095 0.383 1.00 0.00 C ATOM 256 O VAL A 19 -0.163 13.072 0.383 1.00 0.00 O ATOM 257 CB VAL A 19 2.086 12.128 -1.648 1.00 0.00 C ATOM 258 CG1 VAL A 19 1.200 13.183 -2.300 1.00 0.00 C ATOM 259 CG2 VAL A 19 3.519 12.269 -2.146 1.00 0.00 C ATOM 0 H VAL A 19 3.017 10.366 -0.036 1.00 0.00 H new ATOM 0 HA VAL A 19 2.421 13.194 0.206 1.00 0.00 H new ATOM 0 HB VAL A 19 1.705 11.147 -1.931 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.259 13.088 -3.384 1.00 0.00 H new ATOM 0 HG12 VAL A 19 0.168 13.040 -1.979 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.538 14.176 -2.003 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.534 12.202 -3.234 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.919 13.235 -1.836 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.131 11.471 -1.725 1.00 0.00 H new ATOM 269 N HIS A 20 0.180 10.900 0.800 1.00 0.00 N ATOM 270 CA HIS A 20 -1.217 10.692 1.188 1.00 0.00 C ATOM 271 C HIS A 20 -1.365 10.071 2.580 1.00 0.00 C ATOM 272 O HIS A 20 -2.316 10.378 3.294 1.00 0.00 O ATOM 273 CB HIS A 20 -1.920 9.807 0.147 1.00 0.00 C ATOM 274 CG HIS A 20 -1.192 8.528 -0.156 1.00 0.00 C ATOM 275 ND1 HIS A 20 -1.484 7.332 0.457 1.00 0.00 N ATOM 276 CD2 HIS A 20 -0.172 8.269 -1.008 1.00 0.00 C ATOM 277 CE1 HIS A 20 -0.675 6.395 0.000 1.00 0.00 C ATOM 278 NE2 HIS A 20 0.129 6.938 -0.888 1.00 0.00 N ATOM 0 H HIS A 20 0.778 10.078 0.878 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.685 11.676 1.227 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -2.921 9.568 0.505 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.039 10.374 -0.777 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.314 8.979 -1.661 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.673 5.359 0.304 1.00 0.00 H new ATOM 0 HE2 HIS A 20 0.859 6.447 -1.404 1.00 0.00 H new ATOM 287 N GLY A 21 -0.403 9.229 2.950 1.00 0.00 N ATOM 288 CA GLY A 21 -0.403 8.509 4.232 1.00 0.00 C ATOM 289 C GLY A 21 -1.584 7.558 4.448 1.00 0.00 C ATOM 290 O GLY A 21 -1.416 6.481 5.020 1.00 0.00 O ATOM 0 H GLY A 21 0.408 9.022 2.367 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.522 7.937 4.309 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.394 9.240 5.041 1.00 0.00 H new ATOM 294 N ASP A 22 -2.769 7.952 4.011 1.00 0.00 N ATOM 295 CA ASP A 22 -3.922 7.058 3.942 1.00 0.00 C ATOM 296 C ASP A 22 -4.165 6.655 2.496 1.00 0.00 C ATOM 297 O ASP A 22 -3.940 7.473 1.606 1.00 0.00 O ATOM 298 CB ASP A 22 -5.170 7.729 4.527 1.00 0.00 C ATOM 299 CG ASP A 22 -6.377 6.811 4.535 1.00 0.00 C ATOM 300 OD1 ASP A 22 -6.416 5.873 5.359 1.00 0.00 O ATOM 301 OD2 ASP A 22 -7.301 7.027 3.720 1.00 0.00 O ATOM 0 H ASP A 22 -2.963 8.902 3.693 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.713 6.167 4.534 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.959 8.054 5.546 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.402 8.623 3.948 1.00 0.00 H new ATOM 306 N TRP A 23 -4.622 5.420 2.269 1.00 0.00 N ATOM 307 CA TRP A 23 -4.975 4.923 0.927 1.00 0.00 C ATOM 308 C TRP A 23 -5.219 3.419 0.953 1.00 0.00 C ATOM 309 O TRP A 23 -6.182 2.924 0.366 1.00 0.00 O ATOM 310 CB TRP A 23 -3.880 5.225 -0.102 1.00 0.00 C ATOM 311 CG TRP A 23 -4.308 6.190 -1.174 1.00 0.00 C ATOM 312 CD1 TRP A 23 -5.146 7.258 -1.031 1.00 0.00 C ATOM 313 CD2 TRP A 23 -3.908 6.179 -2.548 1.00 0.00 C ATOM 314 NE1 TRP A 23 -5.289 7.910 -2.229 1.00 0.00 N ATOM 315 CE2 TRP A 23 -4.544 7.266 -3.177 1.00 0.00 C ATOM 316 CE3 TRP A 23 -3.076 5.354 -3.309 1.00 0.00 C ATOM 317 CZ2 TRP A 23 -4.371 7.550 -4.529 1.00 0.00 C ATOM 318 CZ3 TRP A 23 -2.906 5.635 -4.650 1.00 0.00 C ATOM 319 CH2 TRP A 23 -3.551 6.726 -5.249 1.00 0.00 C ATOM 0 H TRP A 23 -4.759 4.732 3.009 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.887 5.443 0.633 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.010 5.631 0.414 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.566 4.292 -0.570 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.627 7.548 -0.108 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.859 8.741 -2.387 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.575 4.511 -2.856 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.866 8.390 -4.992 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.265 5.004 -5.248 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.397 6.920 -6.300 1.00 0.00 H new ATOM 330 N CYS A 24 -4.335 2.698 1.627 1.00 0.00 N ATOM 331 CA CYS A 24 -4.399 1.245 1.655 1.00 0.00 C ATOM 332 C CYS A 24 -5.476 0.757 2.621 1.00 0.00 C ATOM 333 O CYS A 24 -5.666 1.324 3.699 1.00 0.00 O ATOM 334 CB CYS A 24 -3.041 0.674 2.054 1.00 0.00 C ATOM 335 SG CYS A 24 -1.640 1.268 1.047 1.00 0.00 S ATOM 0 H CYS A 24 -3.564 3.097 2.163 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.660 0.896 0.656 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.851 0.921 3.098 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.085 -0.413 1.986 1.00 0.00 H new ATOM 340 N CYS A 25 -6.174 -0.299 2.217 1.00 0.00 N ATOM 341 CA CYS A 25 -7.270 -0.858 3.002 1.00 0.00 C ATOM 342 C CYS A 25 -6.799 -1.435 4.335 1.00 0.00 C ATOM 343 O CYS A 25 -5.750 -2.074 4.417 1.00 0.00 O ATOM 344 CB CYS A 25 -7.977 -1.962 2.217 1.00 0.00 C ATOM 345 SG CYS A 25 -8.691 -1.424 0.630 1.00 0.00 S ATOM 0 H CYS A 25 -5.998 -0.790 1.341 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.955 -0.035 3.207 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.267 -2.767 2.027 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.772 -2.378 2.836 1.00 0.00 H new ATOM 350 N GLY A 26 -7.598 -1.204 5.367 1.00 0.00 N ATOM 351 CA GLY A 26 -7.380 -1.826 6.659 1.00 0.00 C ATOM 352 C GLY A 26 -6.090 -1.403 7.334 1.00 0.00 C ATOM 353 O GLY A 26 -5.811 -0.214 7.474 1.00 0.00 O ATOM 0 H GLY A 26 -8.408 -0.585 5.331 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.217 -1.584 7.314 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.375 -2.909 6.534 1.00 0.00 H new ATOM 357 N SER A 27 -5.305 -2.386 7.750 1.00 0.00 N ATOM 358 CA SER A 27 -4.074 -2.132 8.486 1.00 0.00 C ATOM 359 C SER A 27 -2.872 -2.154 7.539 1.00 0.00 C ATOM 360 O SER A 27 -1.720 -2.202 7.971 1.00 0.00 O ATOM 361 CB SER A 27 -3.909 -3.177 9.604 1.00 0.00 C ATOM 362 OG SER A 27 -2.840 -2.850 10.479 1.00 0.00 O ATOM 0 H SER A 27 -5.500 -3.374 7.589 1.00 0.00 H new ATOM 0 HA SER A 27 -4.128 -1.142 8.940 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.836 -3.249 10.174 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.730 -4.157 9.162 1.00 0.00 H new ATOM 0 HG SER A 27 -2.086 -2.502 9.959 1.00 0.00 H new ATOM 368 N LEU A 28 -3.153 -2.106 6.241 1.00 0.00 N ATOM 369 CA LEU A 28 -2.108 -2.101 5.228 1.00 0.00 C ATOM 370 C LEU A 28 -1.336 -0.793 5.258 1.00 0.00 C ATOM 371 O LEU A 28 -1.862 0.246 5.667 1.00 0.00 O ATOM 372 CB LEU A 28 -2.706 -2.279 3.834 1.00 0.00 C ATOM 373 CG LEU A 28 -2.874 -3.715 3.322 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.486 -4.639 4.363 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.732 -3.704 2.071 1.00 0.00 C ATOM 0 H LEU A 28 -4.101 -2.070 5.866 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.435 -2.930 5.448 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.685 -1.799 3.822 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.078 -1.739 3.125 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.881 -4.104 3.098 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.582 -5.642 3.948 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.844 -4.671 5.243 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.471 -4.267 4.645 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.854 -4.723 1.704 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.710 -3.283 2.304 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.250 -3.098 1.304 1.00 0.00 H new ATOM 387 N LYS A 29 -0.097 -0.846 4.805 1.00 0.00 N ATOM 388 CA LYS A 29 0.742 0.338 4.719 1.00 0.00 C ATOM 389 C LYS A 29 1.339 0.443 3.323 1.00 0.00 C ATOM 390 O LYS A 29 1.652 -0.570 2.694 1.00 0.00 O ATOM 391 CB LYS A 29 1.855 0.295 5.778 1.00 0.00 C ATOM 392 CG LYS A 29 1.343 0.339 7.212 1.00 0.00 C ATOM 393 CD LYS A 29 0.539 1.602 7.488 1.00 0.00 C ATOM 394 CE LYS A 29 -0.052 1.589 8.889 1.00 0.00 C ATOM 395 NZ LYS A 29 -0.922 2.769 9.139 1.00 0.00 N ATOM 0 H LYS A 29 0.355 -1.704 4.488 1.00 0.00 H new ATOM 0 HA LYS A 29 0.128 1.218 4.911 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.441 -0.614 5.639 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.529 1.136 5.617 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.722 -0.536 7.403 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.186 0.288 7.901 1.00 0.00 H new ATOM 0 HD2 LYS A 29 1.180 2.476 7.370 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -0.262 1.693 6.754 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -0.631 0.676 9.030 1.00 0.00 H new ATOM 0 HE3 LYS A 29 0.754 1.572 9.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.304 2.720 10.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -0.365 3.640 9.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -1.707 2.773 8.456 1.00 0.00 H new ATOM 409 N CYS A 30 1.471 1.666 2.833 1.00 0.00 N ATOM 410 CA CYS A 30 2.012 1.895 1.504 1.00 0.00 C ATOM 411 C CYS A 30 3.531 1.801 1.536 1.00 0.00 C ATOM 412 O CYS A 30 4.208 2.678 2.072 1.00 0.00 O ATOM 413 CB CYS A 30 1.571 3.260 0.973 1.00 0.00 C ATOM 414 SG CYS A 30 1.952 3.540 -0.786 1.00 0.00 S ATOM 0 H CYS A 30 1.211 2.514 3.336 1.00 0.00 H new ATOM 0 HA CYS A 30 1.627 1.127 0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.496 3.364 1.121 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.051 4.039 1.565 1.00 0.00 H new ATOM 419 N VAL A 31 4.056 0.719 0.987 1.00 0.00 N ATOM 420 CA VAL A 31 5.489 0.478 0.970 1.00 0.00 C ATOM 421 C VAL A 31 5.926 0.055 -0.424 1.00 0.00 C ATOM 422 O VAL A 31 5.320 -0.835 -1.021 1.00 0.00 O ATOM 423 CB VAL A 31 5.889 -0.623 1.975 1.00 0.00 C ATOM 424 CG1 VAL A 31 7.395 -0.839 1.972 1.00 0.00 C ATOM 425 CG2 VAL A 31 5.400 -0.288 3.376 1.00 0.00 C ATOM 0 H VAL A 31 3.504 -0.014 0.542 1.00 0.00 H new ATOM 0 HA VAL A 31 5.983 1.407 1.255 1.00 0.00 H new ATOM 0 HB VAL A 31 5.410 -1.550 1.661 1.00 0.00 H new ATOM 0 HG11 VAL A 31 7.652 -1.619 2.688 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.717 -1.141 0.975 1.00 0.00 H new ATOM 0 HG13 VAL A 31 7.896 0.088 2.250 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.696 -1.080 4.064 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.840 0.656 3.699 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.314 -0.199 3.371 1.00 0.00 H new ATOM 435 N SER A 32 6.963 0.704 -0.942 1.00 0.00 N ATOM 436 CA SER A 32 7.488 0.396 -2.267 1.00 0.00 C ATOM 437 C SER A 32 6.393 0.547 -3.318 1.00 0.00 C ATOM 438 O SER A 32 6.303 -0.237 -4.267 1.00 0.00 O ATOM 439 CB SER A 32 8.066 -1.019 -2.278 1.00 0.00 C ATOM 440 OG SER A 32 8.634 -1.350 -3.537 1.00 0.00 O ATOM 0 H SER A 32 7.460 1.453 -0.460 1.00 0.00 H new ATOM 0 HA SER A 32 8.286 1.098 -2.509 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.827 -1.106 -1.502 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.280 -1.734 -2.035 1.00 0.00 H new ATOM 0 HG SER A 32 7.989 -1.154 -4.248 1.00 0.00 H new ATOM 446 N ASN A 33 5.558 1.560 -3.122 1.00 0.00 N ATOM 447 CA ASN A 33 4.452 1.853 -4.021 1.00 0.00 C ATOM 448 C ASN A 33 3.487 0.676 -4.121 1.00 0.00 C ATOM 449 O ASN A 33 2.846 0.471 -5.151 1.00 0.00 O ATOM 450 CB ASN A 33 4.971 2.239 -5.409 1.00 0.00 C ATOM 451 CG ASN A 33 5.584 3.627 -5.433 1.00 0.00 C ATOM 452 OD1 ASN A 33 6.793 3.789 -5.254 1.00 0.00 O ATOM 453 ND2 ASN A 33 4.755 4.638 -5.630 1.00 0.00 N ATOM 0 H ASN A 33 5.630 2.202 -2.333 1.00 0.00 H new ATOM 0 HA ASN A 33 3.905 2.699 -3.605 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.715 1.511 -5.731 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.151 2.195 -6.126 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.110 5.594 -5.638 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.761 4.462 -5.774 1.00 0.00 H new ATOM 460 N SER A 34 3.404 -0.107 -3.055 1.00 0.00 N ATOM 461 CA SER A 34 2.452 -1.200 -2.978 1.00 0.00 C ATOM 462 C SER A 34 1.882 -1.307 -1.567 1.00 0.00 C ATOM 463 O SER A 34 2.571 -1.018 -0.590 1.00 0.00 O ATOM 464 CB SER A 34 3.118 -2.513 -3.396 1.00 0.00 C ATOM 465 OG SER A 34 4.324 -2.735 -2.682 1.00 0.00 O ATOM 0 H SER A 34 3.990 -0.002 -2.227 1.00 0.00 H new ATOM 0 HA SER A 34 1.629 -0.999 -3.664 1.00 0.00 H new ATOM 0 HB2 SER A 34 2.432 -3.342 -3.221 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.326 -2.492 -4.466 1.00 0.00 H new ATOM 0 HG SER A 34 4.489 -1.982 -2.077 1.00 0.00 H new ATOM 471 N CYS A 35 0.625 -1.700 -1.464 1.00 0.00 N ATOM 472 CA CYS A 35 -0.012 -1.853 -0.164 1.00 0.00 C ATOM 473 C CYS A 35 0.148 -3.273 0.352 1.00 0.00 C ATOM 474 O CYS A 35 -0.029 -4.239 -0.393 1.00 0.00 O ATOM 475 CB CYS A 35 -1.489 -1.491 -0.251 1.00 0.00 C ATOM 476 SG CYS A 35 -1.792 0.245 -0.703 1.00 0.00 S ATOM 0 H CYS A 35 0.026 -1.919 -2.260 1.00 0.00 H new ATOM 0 HA CYS A 35 0.477 -1.175 0.535 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.970 -2.137 -0.985 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.961 -1.694 0.710 1.00 0.00 H new ATOM 481 N ARG A 36 0.481 -3.387 1.627 1.00 0.00 N ATOM 482 CA ARG A 36 0.696 -4.672 2.266 1.00 0.00 C ATOM 483 C ARG A 36 0.579 -4.505 3.770 1.00 0.00 C ATOM 484 O ARG A 36 0.751 -3.364 4.247 1.00 0.00 O ATOM 485 CB ARG A 36 2.072 -5.240 1.894 1.00 0.00 C ATOM 486 CG ARG A 36 3.239 -4.362 2.326 1.00 0.00 C ATOM 487 CD ARG A 36 4.566 -4.874 1.778 1.00 0.00 C ATOM 488 NE ARG A 36 4.855 -6.253 2.184 1.00 0.00 N ATOM 489 CZ ARG A 36 5.815 -7.002 1.642 1.00 0.00 C ATOM 490 NH1 ARG A 36 6.554 -6.530 0.648 1.00 0.00 N ATOM 491 NH2 ARG A 36 6.033 -8.230 2.092 1.00 0.00 N ATOM 492 OXT ARG A 36 0.315 -5.504 4.468 1.00 0.00 O ATOM 0 H ARG A 36 0.610 -2.588 2.248 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.060 -5.376 1.919 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.183 -6.224 2.349 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.116 -5.381 0.814 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.073 -3.341 1.981 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.284 -4.327 3.415 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.551 -4.816 0.690 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.371 -4.223 2.120 1.00 0.00 H new ATOM 0 HE ARG A 36 4.287 -6.664 2.925 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.390 -5.588 0.293 1.00 0.00 H new ATOM 0 HH12 ARG A 36 7.287 -7.109 0.238 1.00 0.00 H new ATOM 0 HH21 ARG A 36 5.466 -8.602 2.854 1.00 0.00 H new ATOM 0 HH22 ARG A 36 6.768 -8.802 1.677 1.00 0.00 H new