USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 205 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 30 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 33 MET CE :methyl 171:sc= -1.46 (180deg=-1.79) USER MOD Set 2.1: A 15 CYS SG : rot -171:sc= -0.796 USER MOD Set 2.2: A 17 THR OG1 : rot 97:sc= 0.0467 USER MOD Set 2.3: A 18 CYS SG : rot -10:sc= -0.887 USER MOD Set 2.4: A 20 LYS NZ :NH3+ -174:sc= 0 (180deg=0) USER MOD Set 2.5: A 31 HIS : no HD1:sc= -4.04 K(o=-6.3,f=-13!) USER MOD Set 2.6: A 35 HIS : no HE2:sc= -0.614 K(o=-6.3,f=-11!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.121 K(o=-0.12,f=-1.8!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.528 K(o=-0.53,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 105 N LYS A 11 -7.763 -7.394 -1.718 1.00 0.00 N ATOM 106 CA LYS A 11 -8.290 -6.124 -2.204 1.00 0.00 C ATOM 107 C LYS A 11 -7.838 -5.860 -3.636 1.00 0.00 C ATOM 108 O LYS A 11 -6.784 -6.320 -4.075 1.00 0.00 O ATOM 109 CB LYS A 11 -7.837 -4.979 -1.295 1.00 0.00 C ATOM 110 CG LYS A 11 -8.213 -5.176 0.164 1.00 0.00 C ATOM 111 CD LYS A 11 -9.597 -5.786 0.306 1.00 0.00 C ATOM 112 CE LYS A 11 -10.672 -4.868 -0.256 1.00 0.00 C ATOM 113 NZ LYS A 11 -12.009 -5.153 0.335 1.00 0.00 N ATOM 0 HA LYS A 11 -9.378 -6.182 -2.190 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.755 -4.872 -1.371 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.276 -4.047 -1.652 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.479 -5.822 0.646 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.182 -4.217 0.681 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.628 -6.744 -0.212 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.801 -5.986 1.358 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.402 -3.830 -0.060 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.721 -4.986 -1.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.714 -4.507 -0.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.278 -6.136 0.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.970 -5.016 1.365 1.00 0.00 H new ATOM 127 N PRO A 12 -8.652 -5.100 -4.384 1.00 0.00 N ATOM 128 CA PRO A 12 -8.355 -4.755 -5.777 1.00 0.00 C ATOM 129 C PRO A 12 -7.181 -3.789 -5.898 1.00 0.00 C ATOM 130 O PRO A 12 -6.455 -3.800 -6.892 1.00 0.00 O ATOM 131 CB PRO A 12 -9.646 -4.090 -6.261 1.00 0.00 C ATOM 132 CG PRO A 12 -10.284 -3.557 -5.025 1.00 0.00 C ATOM 133 CD PRO A 12 -9.925 -4.518 -3.926 1.00 0.00 C ATOM 0 HA PRO A 12 -8.065 -5.629 -6.360 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.437 -3.293 -6.974 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.295 -4.806 -6.765 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.921 -2.554 -4.800 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.365 -3.486 -5.143 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.813 -4.010 -2.968 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.691 -5.282 -3.794 1.00 0.00 H new ATOM 141 N PHE A 13 -7.001 -2.954 -4.880 1.00 0.00 N ATOM 142 CA PHE A 13 -5.915 -1.981 -4.872 1.00 0.00 C ATOM 143 C PHE A 13 -4.709 -2.517 -4.106 1.00 0.00 C ATOM 144 O PHE A 13 -4.857 -3.186 -3.083 1.00 0.00 O ATOM 145 CB PHE A 13 -6.385 -0.665 -4.249 1.00 0.00 C ATOM 146 CG PHE A 13 -7.702 -0.183 -4.788 1.00 0.00 C ATOM 147 CD1 PHE A 13 -7.753 0.597 -5.932 1.00 0.00 C ATOM 148 CD2 PHE A 13 -8.888 -0.510 -4.150 1.00 0.00 C ATOM 149 CE1 PHE A 13 -8.963 1.042 -6.430 1.00 0.00 C ATOM 150 CE2 PHE A 13 -10.101 -0.068 -4.644 1.00 0.00 C ATOM 151 CZ PHE A 13 -10.138 0.710 -5.785 1.00 0.00 C ATOM 0 H PHE A 13 -7.593 -2.932 -4.050 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.616 -1.800 -5.904 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.468 -0.792 -3.170 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.629 0.100 -4.422 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.837 0.860 -6.440 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.864 -1.117 -3.257 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.990 1.649 -7.323 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.019 -0.331 -4.139 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.084 1.058 -6.172 1.00 0.00 H new ATOM 161 N ARG A 14 -3.516 -2.219 -4.610 1.00 0.00 N ATOM 162 CA ARG A 14 -2.284 -2.673 -3.975 1.00 0.00 C ATOM 163 C ARG A 14 -1.125 -1.738 -4.309 1.00 0.00 C ATOM 164 O ARG A 14 -0.985 -1.286 -5.445 1.00 0.00 O ATOM 165 CB ARG A 14 -1.949 -4.097 -4.421 1.00 0.00 C ATOM 166 CG ARG A 14 -0.823 -4.736 -3.625 1.00 0.00 C ATOM 167 CD ARG A 14 -0.268 -5.963 -4.332 1.00 0.00 C ATOM 168 NE ARG A 14 0.285 -5.636 -5.643 1.00 0.00 N ATOM 169 CZ ARG A 14 0.447 -6.526 -6.615 1.00 0.00 C ATOM 170 NH1 ARG A 14 0.100 -7.792 -6.424 1.00 0.00 N ATOM 171 NH2 ARG A 14 0.957 -6.152 -7.782 1.00 0.00 N ATOM 0 H ARG A 14 -3.376 -1.666 -5.455 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.437 -2.665 -2.896 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.842 -4.716 -4.332 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.674 -4.083 -5.476 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.025 -4.009 -3.474 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.188 -5.018 -2.637 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.507 -6.417 -3.715 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.059 -6.704 -4.447 1.00 0.00 H new ATOM 0 HE ARG A 14 0.562 -4.671 -5.822 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.292 -8.084 -5.529 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.225 -8.474 -7.172 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.225 -5.180 -7.933 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.081 -6.837 -8.528 1.00 0.00 H new ATOM 185 N CYS A 15 -0.296 -1.452 -3.310 1.00 0.00 N ATOM 186 CA CYS A 15 0.850 -0.571 -3.496 1.00 0.00 C ATOM 187 C CYS A 15 2.086 -1.366 -3.907 1.00 0.00 C ATOM 188 O CYS A 15 2.603 -2.174 -3.134 1.00 0.00 O ATOM 189 CB CYS A 15 1.135 0.207 -2.210 1.00 0.00 C ATOM 190 SG CYS A 15 2.566 1.329 -2.321 1.00 0.00 S ATOM 0 H CYS A 15 -0.397 -1.818 -2.363 1.00 0.00 H new ATOM 0 HA CYS A 15 0.611 0.133 -4.293 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.251 0.788 -1.946 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.305 -0.502 -1.399 1.00 0.00 H new ATOM 0 HG CYS A 15 2.846 1.793 -1.139 1.00 0.00 H new ATOM 195 N ASP A 16 2.555 -1.130 -5.127 1.00 0.00 N ATOM 196 CA ASP A 16 3.731 -1.823 -5.641 1.00 0.00 C ATOM 197 C ASP A 16 5.012 -1.165 -5.138 1.00 0.00 C ATOM 198 O ASP A 16 5.978 -1.007 -5.886 1.00 0.00 O ATOM 199 CB ASP A 16 3.715 -1.833 -7.170 1.00 0.00 C ATOM 200 CG ASP A 16 4.804 -2.712 -7.755 1.00 0.00 C ATOM 201 OD1 ASP A 16 4.901 -3.887 -7.344 1.00 0.00 O ATOM 202 OD2 ASP A 16 5.559 -2.224 -8.622 1.00 0.00 O ATOM 0 H ASP A 16 2.139 -0.464 -5.779 1.00 0.00 H new ATOM 0 HA ASP A 16 3.705 -2.851 -5.278 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.743 -2.183 -7.518 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.837 -0.814 -7.538 1.00 0.00 H new ATOM 207 N THR A 17 5.014 -0.781 -3.865 1.00 0.00 N ATOM 208 CA THR A 17 6.175 -0.138 -3.262 1.00 0.00 C ATOM 209 C THR A 17 6.510 -0.762 -1.913 1.00 0.00 C ATOM 210 O THR A 17 7.642 -1.184 -1.676 1.00 0.00 O ATOM 211 CB THR A 17 5.945 1.373 -3.073 1.00 0.00 C ATOM 212 OG1 THR A 17 5.380 1.935 -4.263 1.00 0.00 O ATOM 213 CG2 THR A 17 7.250 2.082 -2.743 1.00 0.00 C ATOM 0 H THR A 17 4.224 -0.904 -3.232 1.00 0.00 H new ATOM 0 HA THR A 17 7.010 -0.288 -3.946 1.00 0.00 H new ATOM 0 HB THR A 17 5.254 1.511 -2.242 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.406 1.991 -4.168 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.062 3.148 -2.614 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.664 1.672 -1.822 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.960 1.934 -3.557 1.00 0.00 H new ATOM 221 N CYS A 18 5.519 -0.819 -1.030 1.00 0.00 N ATOM 222 CA CYS A 18 5.707 -1.392 0.297 1.00 0.00 C ATOM 223 C CYS A 18 4.856 -2.646 0.475 1.00 0.00 C ATOM 224 O CYS A 18 4.745 -3.183 1.577 1.00 0.00 O ATOM 225 CB CYS A 18 5.353 -0.365 1.375 1.00 0.00 C ATOM 226 SG CYS A 18 3.641 0.250 1.281 1.00 0.00 S ATOM 0 H CYS A 18 4.576 -0.475 -1.210 1.00 0.00 H new ATOM 0 HA CYS A 18 6.756 -1.669 0.399 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.514 -0.813 2.356 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.036 0.480 1.295 1.00 0.00 H new ATOM 0 HG CYS A 18 3.096 -0.150 0.170 1.00 0.00 H new ATOM 231 N ASP A 19 4.257 -3.107 -0.618 1.00 0.00 N ATOM 232 CA ASP A 19 3.417 -4.298 -0.584 1.00 0.00 C ATOM 233 C ASP A 19 2.195 -4.076 0.302 1.00 0.00 C ATOM 234 O ASP A 19 1.920 -4.864 1.208 1.00 0.00 O ATOM 235 CB ASP A 19 4.217 -5.499 -0.079 1.00 0.00 C ATOM 236 CG ASP A 19 3.420 -6.788 -0.128 1.00 0.00 C ATOM 237 OD1 ASP A 19 2.468 -6.867 -0.932 1.00 0.00 O ATOM 238 OD2 ASP A 19 3.748 -7.718 0.639 1.00 0.00 O ATOM 0 H ASP A 19 4.338 -2.674 -1.538 1.00 0.00 H new ATOM 0 HA ASP A 19 3.076 -4.500 -1.599 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.119 -5.610 -0.681 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.538 -5.313 0.946 1.00 0.00 H new ATOM 243 N LYS A 20 1.465 -2.999 0.036 1.00 0.00 N ATOM 244 CA LYS A 20 0.272 -2.672 0.808 1.00 0.00 C ATOM 245 C LYS A 20 -0.985 -2.822 -0.042 1.00 0.00 C ATOM 246 O LYS A 20 -0.907 -3.116 -1.235 1.00 0.00 O ATOM 247 CB LYS A 20 0.366 -1.244 1.351 1.00 0.00 C ATOM 248 CG LYS A 20 0.981 -1.159 2.737 1.00 0.00 C ATOM 249 CD LYS A 20 0.679 0.174 3.400 1.00 0.00 C ATOM 250 CE LYS A 20 1.715 0.517 4.460 1.00 0.00 C ATOM 251 NZ LYS A 20 1.284 1.664 5.307 1.00 0.00 N ATOM 0 H LYS A 20 1.679 -2.336 -0.710 1.00 0.00 H new ATOM 0 HA LYS A 20 0.209 -3.369 1.644 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.958 -0.641 0.663 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.633 -0.808 1.379 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.598 -1.970 3.357 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.060 -1.295 2.666 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.655 0.960 2.645 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.311 0.139 3.855 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.891 -0.354 5.091 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.662 0.758 3.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.057 1.932 5.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.043 2.473 4.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.451 1.389 5.865 1.00 0.00 H new ATOM 265 N SER A 21 -2.142 -2.617 0.579 1.00 0.00 N ATOM 266 CA SER A 21 -3.416 -2.732 -0.121 1.00 0.00 C ATOM 267 C SER A 21 -4.491 -1.895 0.566 1.00 0.00 C ATOM 268 O SER A 21 -4.492 -1.747 1.788 1.00 0.00 O ATOM 269 CB SER A 21 -3.857 -4.195 -0.185 1.00 0.00 C ATOM 270 OG SER A 21 -3.700 -4.831 1.072 1.00 0.00 O ATOM 0 H SER A 21 -2.223 -2.370 1.565 1.00 0.00 H new ATOM 0 HA SER A 21 -3.280 -2.356 -1.135 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.900 -4.250 -0.496 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.271 -4.722 -0.938 1.00 0.00 H new ATOM 0 HG SER A 21 -3.990 -5.765 1.005 1.00 0.00 H new ATOM 276 N PHE A 22 -5.405 -1.349 -0.230 1.00 0.00 N ATOM 277 CA PHE A 22 -6.486 -0.525 0.300 1.00 0.00 C ATOM 278 C PHE A 22 -7.829 -0.948 -0.286 1.00 0.00 C ATOM 279 O PHE A 22 -7.885 -1.659 -1.290 1.00 0.00 O ATOM 280 CB PHE A 22 -6.226 0.952 -0.003 1.00 0.00 C ATOM 281 CG PHE A 22 -4.937 1.464 0.573 1.00 0.00 C ATOM 282 CD1 PHE A 22 -3.720 0.990 0.112 1.00 0.00 C ATOM 283 CD2 PHE A 22 -4.943 2.421 1.575 1.00 0.00 C ATOM 284 CE1 PHE A 22 -2.533 1.460 0.641 1.00 0.00 C ATOM 285 CE2 PHE A 22 -3.759 2.895 2.108 1.00 0.00 C ATOM 286 CZ PHE A 22 -2.552 2.414 1.640 1.00 0.00 C ATOM 0 H PHE A 22 -5.419 -1.462 -1.244 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.521 -0.666 1.380 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.215 1.097 -1.083 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.051 1.546 0.389 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.698 0.245 -0.669 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.884 2.801 1.944 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.591 1.082 0.273 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.778 3.640 2.889 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.625 2.783 2.054 1.00 0.00 H new ATOM 296 N ARG A 23 -8.911 -0.506 0.348 1.00 0.00 N ATOM 297 CA ARG A 23 -10.254 -0.840 -0.109 1.00 0.00 C ATOM 298 C ARG A 23 -10.791 0.235 -1.050 1.00 0.00 C ATOM 299 O ARG A 23 -11.500 -0.065 -2.010 1.00 0.00 O ATOM 300 CB ARG A 23 -11.196 -1.003 1.085 1.00 0.00 C ATOM 301 CG ARG A 23 -10.697 -1.995 2.123 1.00 0.00 C ATOM 302 CD ARG A 23 -11.848 -2.626 2.890 1.00 0.00 C ATOM 303 NE ARG A 23 -12.336 -1.757 3.958 1.00 0.00 N ATOM 304 CZ ARG A 23 -11.784 -1.695 5.164 1.00 0.00 C ATOM 305 NH1 ARG A 23 -10.731 -2.446 5.454 1.00 0.00 N ATOM 306 NH2 ARG A 23 -12.284 -0.879 6.083 1.00 0.00 N ATOM 0 H ARG A 23 -8.883 0.084 1.179 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.201 -1.783 -0.654 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.337 -0.033 1.561 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.173 -1.327 0.725 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.115 -2.775 1.632 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.028 -1.489 2.819 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -12.664 -2.848 2.202 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.523 -3.575 3.315 1.00 0.00 H new ATOM 0 HE ARG A 23 -13.145 -1.166 3.767 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.343 -3.074 4.750 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.309 -2.396 6.381 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -13.093 -0.298 5.863 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.859 -0.832 7.009 1.00 0.00 H new ATOM 320 N GLN A 24 -10.447 1.487 -0.768 1.00 0.00 N ATOM 321 CA GLN A 24 -10.895 2.606 -1.588 1.00 0.00 C ATOM 322 C GLN A 24 -9.764 3.119 -2.474 1.00 0.00 C ATOM 323 O GLN A 24 -8.637 3.304 -2.014 1.00 0.00 O ATOM 324 CB GLN A 24 -11.419 3.738 -0.703 1.00 0.00 C ATOM 325 CG GLN A 24 -12.329 3.262 0.418 1.00 0.00 C ATOM 326 CD GLN A 24 -13.762 3.067 -0.036 1.00 0.00 C ATOM 327 OE1 GLN A 24 -14.181 3.612 -1.058 1.00 0.00 O ATOM 328 NE2 GLN A 24 -14.523 2.286 0.721 1.00 0.00 N ATOM 0 H GLN A 24 -9.859 1.752 0.022 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.703 2.253 -2.229 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.573 4.272 -0.271 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.962 4.451 -1.323 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.947 2.322 0.816 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.305 3.986 1.232 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.135 1.854 1.560 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.496 2.118 0.464 1.00 0.00 H new ATOM 337 N ARG A 25 -10.073 3.347 -3.746 1.00 0.00 N ATOM 338 CA ARG A 25 -9.082 3.837 -4.697 1.00 0.00 C ATOM 339 C ARG A 25 -8.472 5.152 -4.217 1.00 0.00 C ATOM 340 O ARG A 25 -7.293 5.421 -4.447 1.00 0.00 O ATOM 341 CB ARG A 25 -9.718 4.031 -6.075 1.00 0.00 C ATOM 342 CG ARG A 25 -8.704 4.219 -7.192 1.00 0.00 C ATOM 343 CD ARG A 25 -9.378 4.258 -8.554 1.00 0.00 C ATOM 344 NE ARG A 25 -8.458 4.678 -9.608 1.00 0.00 N ATOM 345 CZ ARG A 25 -8.793 4.747 -10.892 1.00 0.00 C ATOM 346 NH1 ARG A 25 -10.021 4.427 -11.278 1.00 0.00 N ATOM 347 NH2 ARG A 25 -7.900 5.139 -11.792 1.00 0.00 N ATOM 0 H ARG A 25 -11.001 3.200 -4.142 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.289 3.093 -4.772 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.341 3.166 -6.303 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.376 4.899 -6.043 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.151 5.145 -7.031 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.978 3.406 -7.167 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.774 3.271 -8.791 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.226 4.942 -8.519 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.506 4.932 -9.344 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.710 4.127 -10.589 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.276 4.481 -12.264 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.955 5.388 -11.498 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.158 5.192 -12.777 1.00 0.00 H new ATOM 361 N SER A 26 -9.284 5.966 -3.550 1.00 0.00 N ATOM 362 CA SER A 26 -8.826 7.254 -3.042 1.00 0.00 C ATOM 363 C SER A 26 -7.880 7.066 -1.860 1.00 0.00 C ATOM 364 O SER A 26 -7.146 7.981 -1.487 1.00 0.00 O ATOM 365 CB SER A 26 -10.020 8.114 -2.624 1.00 0.00 C ATOM 366 OG SER A 26 -9.591 9.329 -2.032 1.00 0.00 O ATOM 0 H SER A 26 -10.262 5.757 -3.349 1.00 0.00 H new ATOM 0 HA SER A 26 -8.284 7.761 -3.841 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.640 8.329 -3.494 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.641 7.562 -1.919 1.00 0.00 H new ATOM 0 HG SER A 26 -10.373 9.861 -1.775 1.00 0.00 H new ATOM 372 N ALA A 27 -7.905 5.873 -1.275 1.00 0.00 N ATOM 373 CA ALA A 27 -7.049 5.564 -0.136 1.00 0.00 C ATOM 374 C ALA A 27 -5.657 5.141 -0.594 1.00 0.00 C ATOM 375 O ALA A 27 -4.657 5.458 0.052 1.00 0.00 O ATOM 376 CB ALA A 27 -7.680 4.473 0.717 1.00 0.00 C ATOM 0 H ALA A 27 -8.508 5.105 -1.571 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.946 6.467 0.466 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.030 4.252 1.564 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.650 4.812 1.082 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.812 3.573 0.117 1.00 0.00 H new ATOM 382 N LEU A 28 -5.599 4.425 -1.711 1.00 0.00 N ATOM 383 CA LEU A 28 -4.329 3.958 -2.256 1.00 0.00 C ATOM 384 C LEU A 28 -3.684 5.030 -3.128 1.00 0.00 C ATOM 385 O LEU A 28 -2.495 5.318 -2.997 1.00 0.00 O ATOM 386 CB LEU A 28 -4.540 2.680 -3.070 1.00 0.00 C ATOM 387 CG LEU A 28 -3.478 2.376 -4.128 1.00 0.00 C ATOM 388 CD1 LEU A 28 -2.374 1.510 -3.541 1.00 0.00 C ATOM 389 CD2 LEU A 28 -4.107 1.695 -5.335 1.00 0.00 C ATOM 0 H LEU A 28 -6.417 4.155 -2.257 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.660 3.744 -1.422 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.589 1.837 -2.380 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.509 2.744 -3.565 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.038 3.318 -4.456 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.627 1.304 -4.308 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.904 2.034 -2.709 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.798 0.571 -3.186 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.337 1.486 -6.077 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.573 0.760 -5.023 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.862 2.350 -5.770 1.00 0.00 H new ATOM 401 N ASN A 29 -4.477 5.619 -4.017 1.00 0.00 N ATOM 402 CA ASN A 29 -3.983 6.662 -4.909 1.00 0.00 C ATOM 403 C ASN A 29 -3.262 7.753 -4.125 1.00 0.00 C ATOM 404 O ASN A 29 -2.375 8.426 -4.650 1.00 0.00 O ATOM 405 CB ASN A 29 -5.140 7.270 -5.706 1.00 0.00 C ATOM 406 CG ASN A 29 -5.402 6.528 -7.002 1.00 0.00 C ATOM 407 OD1 ASN A 29 -4.662 5.615 -7.369 1.00 0.00 O ATOM 408 ND2 ASN A 29 -6.460 6.919 -7.703 1.00 0.00 N ATOM 0 H ASN A 29 -5.464 5.392 -4.139 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.273 6.208 -5.600 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.043 7.260 -5.096 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.917 8.314 -5.927 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.687 6.458 -8.584 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.046 7.681 -7.360 1.00 0.00 H new ATOM 415 N SER A 30 -3.648 7.922 -2.864 1.00 0.00 N ATOM 416 CA SER A 30 -3.041 8.934 -2.008 1.00 0.00 C ATOM 417 C SER A 30 -1.833 8.365 -1.268 1.00 0.00 C ATOM 418 O SER A 30 -0.819 9.043 -1.098 1.00 0.00 O ATOM 419 CB SER A 30 -4.065 9.464 -1.003 1.00 0.00 C ATOM 420 OG SER A 30 -4.782 10.563 -1.538 1.00 0.00 O ATOM 0 H SER A 30 -4.378 7.371 -2.413 1.00 0.00 H new ATOM 0 HA SER A 30 -2.705 9.756 -2.641 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.760 8.669 -0.733 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.557 9.768 -0.087 1.00 0.00 H new ATOM 0 HG SER A 30 -5.431 10.883 -0.877 1.00 0.00 H new ATOM 426 N HIS A 31 -1.950 7.116 -0.830 1.00 0.00 N ATOM 427 CA HIS A 31 -0.869 6.454 -0.108 1.00 0.00 C ATOM 428 C HIS A 31 0.383 6.357 -0.976 1.00 0.00 C ATOM 429 O HIS A 31 1.501 6.521 -0.488 1.00 0.00 O ATOM 430 CB HIS A 31 -1.304 5.058 0.338 1.00 0.00 C ATOM 431 CG HIS A 31 -0.166 4.184 0.767 1.00 0.00 C ATOM 432 ND1 HIS A 31 0.337 4.179 2.050 1.00 0.00 N ATOM 433 CD2 HIS A 31 0.567 3.282 0.074 1.00 0.00 C ATOM 434 CE1 HIS A 31 1.331 3.313 2.128 1.00 0.00 C ATOM 435 NE2 HIS A 31 1.491 2.754 0.942 1.00 0.00 N ATOM 0 H HIS A 31 -2.782 6.542 -0.962 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.634 7.051 0.773 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.010 5.153 1.163 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.835 4.573 -0.481 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.448 3.025 -0.968 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.914 3.098 3.011 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.187 2.046 0.709 1.00 0.00 H new ATOM 443 N ARG A 32 0.186 6.088 -2.262 1.00 0.00 N ATOM 444 CA ARG A 32 1.299 5.966 -3.196 1.00 0.00 C ATOM 445 C ARG A 32 2.092 7.268 -3.269 1.00 0.00 C ATOM 446 O ARG A 32 3.277 7.266 -3.600 1.00 0.00 O ATOM 447 CB ARG A 32 0.786 5.591 -4.588 1.00 0.00 C ATOM 448 CG ARG A 32 0.008 4.285 -4.618 1.00 0.00 C ATOM 449 CD ARG A 32 0.149 3.585 -5.961 1.00 0.00 C ATOM 450 NE ARG A 32 1.538 3.250 -6.261 1.00 0.00 N ATOM 451 CZ ARG A 32 1.897 2.302 -7.120 1.00 0.00 C ATOM 452 NH1 ARG A 32 0.973 1.600 -7.762 1.00 0.00 N ATOM 453 NH2 ARG A 32 3.182 2.056 -7.340 1.00 0.00 N ATOM 0 H ARG A 32 -0.734 5.950 -2.681 1.00 0.00 H new ATOM 0 HA ARG A 32 1.959 5.177 -2.835 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.148 6.393 -4.959 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.633 5.516 -5.270 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.366 3.629 -3.825 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.045 4.483 -4.418 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.451 2.675 -5.960 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.247 4.227 -6.748 1.00 0.00 H new ATOM 0 HE ARG A 32 2.273 3.773 -5.785 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.016 1.787 -7.597 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.251 0.873 -8.421 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.896 2.595 -6.849 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.456 1.328 -8.000 1.00 0.00 H new ATOM 467 N MET A 33 1.429 8.377 -2.958 1.00 0.00 N ATOM 468 CA MET A 33 2.073 9.685 -2.988 1.00 0.00 C ATOM 469 C MET A 33 3.201 9.759 -1.964 1.00 0.00 C ATOM 470 O MET A 33 4.282 10.272 -2.254 1.00 0.00 O ATOM 471 CB MET A 33 1.048 10.788 -2.715 1.00 0.00 C ATOM 472 CG MET A 33 -0.101 10.809 -3.710 1.00 0.00 C ATOM 473 SD MET A 33 -0.835 12.446 -3.887 1.00 0.00 S ATOM 474 CE MET A 33 -2.410 12.201 -3.069 1.00 0.00 C ATOM 0 H MET A 33 0.447 8.396 -2.683 1.00 0.00 H new ATOM 0 HA MET A 33 2.497 9.831 -3.981 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.646 10.658 -1.710 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.552 11.754 -2.734 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.258 10.469 -4.681 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.868 10.104 -3.389 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.913 13.161 -2.954 1.00 0.00 H new ATOM 0 HE2 MET A 33 -3.031 11.535 -3.668 1.00 0.00 H new ATOM 0 HE3 MET A 33 -2.245 11.758 -2.087 1.00 0.00 H new ATOM 484 N ILE A 34 2.943 9.244 -0.767 1.00 0.00 N ATOM 485 CA ILE A 34 3.938 9.251 0.298 1.00 0.00 C ATOM 486 C ILE A 34 5.253 8.642 -0.174 1.00 0.00 C ATOM 487 O ILE A 34 6.323 8.971 0.341 1.00 0.00 O ATOM 488 CB ILE A 34 3.443 8.480 1.536 1.00 0.00 C ATOM 489 CG1 ILE A 34 3.746 6.987 1.389 1.00 0.00 C ATOM 490 CG2 ILE A 34 1.952 8.705 1.740 1.00 0.00 C ATOM 491 CD1 ILE A 34 2.910 6.109 2.293 1.00 0.00 C ATOM 0 H ILE A 34 2.053 8.817 -0.510 1.00 0.00 H new ATOM 0 HA ILE A 34 4.101 10.294 0.571 1.00 0.00 H new ATOM 0 HB ILE A 34 3.971 8.855 2.413 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.579 6.691 0.353 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.801 6.816 1.604 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.618 8.153 2.619 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.761 9.768 1.885 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.408 8.355 0.863 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.178 5.064 2.135 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.094 6.378 3.333 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.854 6.251 2.063 1.00 0.00 H new ATOM 503 N HIS A 35 5.168 7.752 -1.158 1.00 0.00 N ATOM 504 CA HIS A 35 6.353 7.098 -1.702 1.00 0.00 C ATOM 505 C HIS A 35 7.001 7.959 -2.781 1.00 0.00 C ATOM 506 O HIS A 35 8.183 7.801 -3.090 1.00 0.00 O ATOM 507 CB HIS A 35 5.987 5.729 -2.277 1.00 0.00 C ATOM 508 CG HIS A 35 5.414 4.787 -1.263 1.00 0.00 C ATOM 509 ND1 HIS A 35 5.986 4.573 -0.026 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.312 4.003 -1.306 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.262 3.696 0.646 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.240 3.334 -0.109 1.00 0.00 N ATOM 0 H HIS A 35 4.291 7.467 -1.595 1.00 0.00 H new ATOM 0 HA HIS A 35 7.068 6.964 -0.891 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.266 5.864 -3.084 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.877 5.279 -2.717 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.836 5.022 0.316 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.618 3.919 -2.129 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.470 3.336 1.643 1.00 0.00 H new