USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 204 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 15 CYS SG : rot 180:sc= -3.76! USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.349 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.26 K(o=-8.2,f=-18!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.48 K(o=-8.2,f=-9.4!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.265 K(o=-0.26,f=-1.8!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.05 X(o=-1,f=-1.3) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N ARG A 11 15.424 -1.231 0.532 1.00 0.00 N ATOM 100 CA ARG A 11 15.207 0.016 -0.191 1.00 0.00 C ATOM 101 C ARG A 11 15.557 1.218 0.682 1.00 0.00 C ATOM 102 O ARG A 11 15.600 1.133 1.910 1.00 0.00 O ATOM 103 CB ARG A 11 13.753 0.115 -0.655 1.00 0.00 C ATOM 104 CG ARG A 11 13.500 -0.529 -2.008 1.00 0.00 C ATOM 105 CD ARG A 11 13.419 -2.044 -1.897 1.00 0.00 C ATOM 106 NE ARG A 11 12.626 -2.630 -2.975 1.00 0.00 N ATOM 107 CZ ARG A 11 11.304 -2.750 -2.932 1.00 0.00 C ATOM 108 NH1 ARG A 11 10.630 -2.326 -1.872 1.00 0.00 N ATOM 109 NH2 ARG A 11 10.653 -3.294 -3.952 1.00 0.00 N ATOM 0 HA ARG A 11 15.860 0.020 -1.064 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.110 -0.357 0.088 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.467 1.166 -0.703 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.571 -0.144 -2.428 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.299 -0.256 -2.697 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.425 -2.463 -1.918 1.00 0.00 H new ATOM 0 HD3 ARG A 11 12.981 -2.314 -0.936 1.00 0.00 H new ATOM 0 HE ARG A 11 13.114 -2.965 -3.806 1.00 0.00 H new ATOM 0 HH11 ARG A 11 11.127 -1.906 -1.086 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.615 -2.420 -1.842 1.00 0.00 H new ATOM 0 HH21 ARG A 11 11.168 -3.620 -4.770 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.638 -3.386 -3.918 1.00 0.00 H new ATOM 123 N PRO A 12 15.813 2.365 0.036 1.00 0.00 N ATOM 124 CA PRO A 12 16.163 3.606 0.733 1.00 0.00 C ATOM 125 C PRO A 12 14.984 4.189 1.505 1.00 0.00 C ATOM 126 O PRO A 12 15.164 4.838 2.535 1.00 0.00 O ATOM 127 CB PRO A 12 16.577 4.546 -0.402 1.00 0.00 C ATOM 128 CG PRO A 12 15.861 4.030 -1.602 1.00 0.00 C ATOM 129 CD PRO A 12 15.779 2.539 -1.426 1.00 0.00 C ATOM 0 HA PRO A 12 16.942 3.449 1.479 1.00 0.00 H new ATOM 0 HB2 PRO A 12 16.295 5.576 -0.185 1.00 0.00 H new ATOM 0 HB3 PRO A 12 17.657 4.536 -0.551 1.00 0.00 H new ATOM 0 HG2 PRO A 12 14.866 4.469 -1.682 1.00 0.00 H new ATOM 0 HG3 PRO A 12 16.397 4.286 -2.516 1.00 0.00 H new ATOM 0 HD2 PRO A 12 14.864 2.133 -1.858 1.00 0.00 H new ATOM 0 HD3 PRO A 12 16.613 2.031 -1.911 1.00 0.00 H new ATOM 137 N PHE A 13 13.778 3.955 0.999 1.00 0.00 N ATOM 138 CA PHE A 13 12.569 4.458 1.641 1.00 0.00 C ATOM 139 C PHE A 13 11.575 3.328 1.891 1.00 0.00 C ATOM 140 O PHE A 13 11.735 2.220 1.378 1.00 0.00 O ATOM 141 CB PHE A 13 11.920 5.541 0.777 1.00 0.00 C ATOM 142 CG PHE A 13 12.738 6.797 0.676 1.00 0.00 C ATOM 143 CD1 PHE A 13 13.747 6.908 -0.267 1.00 0.00 C ATOM 144 CD2 PHE A 13 12.498 7.866 1.523 1.00 0.00 C ATOM 145 CE1 PHE A 13 14.502 8.062 -0.363 1.00 0.00 C ATOM 146 CE2 PHE A 13 13.248 9.023 1.432 1.00 0.00 C ATOM 147 CZ PHE A 13 14.252 9.121 0.488 1.00 0.00 C ATOM 0 H PHE A 13 13.612 3.420 0.146 1.00 0.00 H new ATOM 0 HA PHE A 13 12.851 4.889 2.602 1.00 0.00 H new ATOM 0 HB2 PHE A 13 11.753 5.144 -0.224 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.942 5.786 1.190 1.00 0.00 H new ATOM 0 HD1 PHE A 13 13.946 6.083 -0.935 1.00 0.00 H new ATOM 0 HD2 PHE A 13 11.715 7.795 2.264 1.00 0.00 H new ATOM 0 HE1 PHE A 13 15.286 8.135 -1.102 1.00 0.00 H new ATOM 0 HE2 PHE A 13 13.050 9.850 2.098 1.00 0.00 H new ATOM 0 HZ PHE A 13 14.840 10.024 0.416 1.00 0.00 H new ATOM 157 N LYS A 14 10.548 3.616 2.683 1.00 0.00 N ATOM 158 CA LYS A 14 9.526 2.626 3.002 1.00 0.00 C ATOM 159 C LYS A 14 8.218 3.302 3.399 1.00 0.00 C ATOM 160 O LYS A 14 8.216 4.423 3.910 1.00 0.00 O ATOM 161 CB LYS A 14 10.005 1.715 4.135 1.00 0.00 C ATOM 162 CG LYS A 14 8.896 0.886 4.759 1.00 0.00 C ATOM 163 CD LYS A 14 8.252 1.608 5.931 1.00 0.00 C ATOM 164 CE LYS A 14 7.571 0.634 6.880 1.00 0.00 C ATOM 165 NZ LYS A 14 8.526 0.068 7.873 1.00 0.00 N ATOM 0 H LYS A 14 10.401 4.528 3.116 1.00 0.00 H new ATOM 0 HA LYS A 14 9.348 2.025 2.110 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.775 1.046 3.751 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.470 2.326 4.909 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.139 0.664 4.007 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.300 -0.069 5.096 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.010 2.174 6.472 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.521 2.327 5.560 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.762 1.143 7.404 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.120 -0.176 6.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.023 -0.591 8.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.285 -0.439 7.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.937 0.839 8.437 1.00 0.00 H new ATOM 179 N CYS A 15 7.106 2.615 3.163 1.00 0.00 N ATOM 180 CA CYS A 15 5.790 3.148 3.496 1.00 0.00 C ATOM 181 C CYS A 15 5.301 2.595 4.831 1.00 0.00 C ATOM 182 O CYS A 15 5.503 1.421 5.140 1.00 0.00 O ATOM 183 CB CYS A 15 4.785 2.811 2.393 1.00 0.00 C ATOM 184 SG CYS A 15 3.044 3.028 2.881 1.00 0.00 S ATOM 0 H CYS A 15 7.090 1.686 2.742 1.00 0.00 H new ATOM 0 HA CYS A 15 5.876 4.231 3.581 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.989 3.439 1.526 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.937 1.778 2.081 1.00 0.00 H new ATOM 0 HG CYS A 15 2.272 2.721 1.881 1.00 0.00 H new ATOM 189 N ASN A 16 4.657 3.449 5.619 1.00 0.00 N ATOM 190 CA ASN A 16 4.139 3.046 6.922 1.00 0.00 C ATOM 191 C ASN A 16 2.685 2.597 6.813 1.00 0.00 C ATOM 192 O ASN A 16 2.201 1.826 7.642 1.00 0.00 O ATOM 193 CB ASN A 16 4.254 4.201 7.919 1.00 0.00 C ATOM 194 CG ASN A 16 5.690 4.639 8.133 1.00 0.00 C ATOM 195 OD1 ASN A 16 6.412 4.927 7.178 1.00 0.00 O ATOM 196 ND2 ASN A 16 6.112 4.690 9.391 1.00 0.00 N ATOM 0 H ASN A 16 4.481 4.425 5.379 1.00 0.00 H new ATOM 0 HA ASN A 16 4.735 2.206 7.279 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.669 5.047 7.560 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.823 3.898 8.873 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.069 4.977 9.597 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.479 4.443 10.152 1.00 0.00 H new ATOM 203 N GLU A 17 1.996 3.083 5.786 1.00 0.00 N ATOM 204 CA GLU A 17 0.597 2.731 5.570 1.00 0.00 C ATOM 205 C GLU A 17 0.431 1.219 5.439 1.00 0.00 C ATOM 206 O GLU A 17 -0.317 0.597 6.195 1.00 0.00 O ATOM 207 CB GLU A 17 0.061 3.424 4.316 1.00 0.00 C ATOM 208 CG GLU A 17 0.339 4.918 4.281 1.00 0.00 C ATOM 209 CD GLU A 17 -0.571 5.702 5.206 1.00 0.00 C ATOM 210 OE1 GLU A 17 -1.752 5.319 5.341 1.00 0.00 O ATOM 211 OE2 GLU A 17 -0.103 6.699 5.795 1.00 0.00 O ATOM 0 H GLU A 17 2.383 3.721 5.091 1.00 0.00 H new ATOM 0 HA GLU A 17 0.026 3.069 6.435 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.506 2.959 3.436 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.015 3.261 4.253 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.377 5.097 4.561 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.216 5.283 3.261 1.00 0.00 H new ATOM 218 N CYS A 18 1.133 0.634 4.474 1.00 0.00 N ATOM 219 CA CYS A 18 1.064 -0.803 4.241 1.00 0.00 C ATOM 220 C CYS A 18 2.432 -1.451 4.429 1.00 0.00 C ATOM 221 O CYS A 18 2.550 -2.512 5.042 1.00 0.00 O ATOM 222 CB CYS A 18 0.542 -1.088 2.832 1.00 0.00 C ATOM 223 SG CYS A 18 1.603 -0.440 1.500 1.00 0.00 S ATOM 0 H CYS A 18 1.757 1.134 3.840 1.00 0.00 H new ATOM 0 HA CYS A 18 0.376 -1.231 4.970 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.437 -2.166 2.706 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.454 -0.657 2.731 1.00 0.00 H new ATOM 0 HG CYS A 18 1.079 -0.732 0.347 1.00 0.00 H new ATOM 228 N GLY A 19 3.465 -0.804 3.898 1.00 0.00 N ATOM 229 CA GLY A 19 4.812 -1.332 4.018 1.00 0.00 C ATOM 230 C GLY A 19 5.507 -1.456 2.677 1.00 0.00 C ATOM 231 O GLY A 19 6.413 -2.274 2.512 1.00 0.00 O ATOM 0 H GLY A 19 3.393 0.076 3.387 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.397 -0.682 4.668 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.774 -2.311 4.496 1.00 0.00 H new ATOM 235 N LYS A 20 5.083 -0.645 1.714 1.00 0.00 N ATOM 236 CA LYS A 20 5.670 -0.667 0.380 1.00 0.00 C ATOM 237 C LYS A 20 7.064 -0.049 0.388 1.00 0.00 C ATOM 238 O LYS A 20 7.414 0.706 1.295 1.00 0.00 O ATOM 239 CB LYS A 20 4.773 0.084 -0.607 1.00 0.00 C ATOM 240 CG LYS A 20 5.204 -0.065 -2.056 1.00 0.00 C ATOM 241 CD LYS A 20 4.981 -1.481 -2.561 1.00 0.00 C ATOM 242 CE LYS A 20 3.506 -1.759 -2.807 1.00 0.00 C ATOM 243 NZ LYS A 20 3.221 -3.219 -2.877 1.00 0.00 N ATOM 0 H LYS A 20 4.334 0.037 1.833 1.00 0.00 H new ATOM 0 HA LYS A 20 5.755 -1.707 0.065 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.750 -0.277 -0.502 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.766 1.142 -0.346 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.646 0.636 -2.677 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.258 0.195 -2.152 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.540 -1.631 -3.485 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.370 -2.193 -1.834 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.914 -1.311 -2.009 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.197 -1.284 -3.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.205 -3.367 -3.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.766 -3.642 -3.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.492 -3.669 -1.979 1.00 0.00 H new ATOM 257 N GLY A 21 7.857 -0.373 -0.629 1.00 0.00 N ATOM 258 CA GLY A 21 9.203 0.161 -0.720 1.00 0.00 C ATOM 259 C GLY A 21 9.547 0.632 -2.119 1.00 0.00 C ATOM 260 O GLY A 21 9.094 0.052 -3.106 1.00 0.00 O ATOM 0 H GLY A 21 7.591 -0.996 -1.392 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.308 0.993 -0.024 1.00 0.00 H new ATOM 0 HA3 GLY A 21 9.916 -0.604 -0.412 1.00 0.00 H new ATOM 264 N PHE A 22 10.349 1.688 -2.205 1.00 0.00 N ATOM 265 CA PHE A 22 10.751 2.239 -3.494 1.00 0.00 C ATOM 266 C PHE A 22 12.199 2.719 -3.452 1.00 0.00 C ATOM 267 O PHE A 22 12.752 2.968 -2.382 1.00 0.00 O ATOM 268 CB PHE A 22 9.831 3.396 -3.888 1.00 0.00 C ATOM 269 CG PHE A 22 8.378 3.016 -3.939 1.00 0.00 C ATOM 270 CD1 PHE A 22 7.656 2.830 -2.772 1.00 0.00 C ATOM 271 CD2 PHE A 22 7.736 2.844 -5.155 1.00 0.00 C ATOM 272 CE1 PHE A 22 6.320 2.479 -2.816 1.00 0.00 C ATOM 273 CE2 PHE A 22 6.400 2.494 -5.206 1.00 0.00 C ATOM 274 CZ PHE A 22 5.691 2.312 -4.035 1.00 0.00 C ATOM 0 H PHE A 22 10.733 2.179 -1.398 1.00 0.00 H new ATOM 0 HA PHE A 22 10.669 1.448 -4.240 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.960 4.211 -3.176 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.134 3.774 -4.864 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.142 2.961 -1.817 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.286 2.985 -6.074 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.768 2.335 -1.899 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.911 2.363 -6.160 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.647 2.040 -4.072 1.00 0.00 H new ATOM 284 N GLY A 23 12.809 2.844 -4.627 1.00 0.00 N ATOM 285 CA GLY A 23 14.187 3.292 -4.704 1.00 0.00 C ATOM 286 C GLY A 23 14.311 4.801 -4.641 1.00 0.00 C ATOM 287 O GLY A 23 15.238 5.330 -4.026 1.00 0.00 O ATOM 0 H GLY A 23 12.373 2.643 -5.527 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.756 2.849 -3.886 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.631 2.933 -5.632 1.00 0.00 H new ATOM 291 N ARG A 24 13.376 5.497 -5.279 1.00 0.00 N ATOM 292 CA ARG A 24 13.386 6.955 -5.295 1.00 0.00 C ATOM 293 C ARG A 24 12.347 7.517 -4.329 1.00 0.00 C ATOM 294 O ARG A 24 11.266 6.952 -4.167 1.00 0.00 O ATOM 295 CB ARG A 24 13.115 7.472 -6.709 1.00 0.00 C ATOM 296 CG ARG A 24 14.259 7.224 -7.679 1.00 0.00 C ATOM 297 CD ARG A 24 14.338 5.761 -8.083 1.00 0.00 C ATOM 298 NE ARG A 24 15.157 5.567 -9.277 1.00 0.00 N ATOM 299 CZ ARG A 24 15.741 4.415 -9.588 1.00 0.00 C ATOM 300 NH1 ARG A 24 15.598 3.360 -8.798 1.00 0.00 N ATOM 301 NH2 ARG A 24 16.471 4.317 -10.692 1.00 0.00 N ATOM 0 H ARG A 24 12.602 5.075 -5.792 1.00 0.00 H new ATOM 0 HA ARG A 24 14.373 7.290 -4.975 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.214 6.995 -7.094 1.00 0.00 H new ATOM 0 HB3 ARG A 24 12.915 8.542 -6.663 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.125 7.841 -8.567 1.00 0.00 H new ATOM 0 HG3 ARG A 24 15.200 7.527 -7.219 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.753 5.179 -7.260 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.333 5.381 -8.267 1.00 0.00 H new ATOM 0 HE ARG A 24 15.288 6.359 -9.906 1.00 0.00 H new ATOM 0 HH11 ARG A 24 15.038 3.431 -7.948 1.00 0.00 H new ATOM 0 HH12 ARG A 24 16.048 2.477 -9.040 1.00 0.00 H new ATOM 0 HH21 ARG A 24 16.584 5.126 -11.302 1.00 0.00 H new ATOM 0 HH22 ARG A 24 16.919 3.432 -10.930 1.00 0.00 H new ATOM 315 N ARG A 25 12.685 8.631 -3.688 1.00 0.00 N ATOM 316 CA ARG A 25 11.782 9.268 -2.736 1.00 0.00 C ATOM 317 C ARG A 25 10.445 9.598 -3.392 1.00 0.00 C ATOM 318 O ARG A 25 9.388 9.190 -2.910 1.00 0.00 O ATOM 319 CB ARG A 25 12.416 10.542 -2.175 1.00 0.00 C ATOM 320 CG ARG A 25 11.913 10.913 -0.789 1.00 0.00 C ATOM 321 CD ARG A 25 10.530 11.541 -0.848 1.00 0.00 C ATOM 322 NE ARG A 25 10.586 12.958 -1.194 1.00 0.00 N ATOM 323 CZ ARG A 25 10.751 13.927 -0.300 1.00 0.00 C ATOM 324 NH1 ARG A 25 10.875 13.633 0.986 1.00 0.00 N ATOM 325 NH2 ARG A 25 10.792 15.194 -0.693 1.00 0.00 N ATOM 0 H ARG A 25 13.577 9.111 -3.810 1.00 0.00 H new ATOM 0 HA ARG A 25 11.603 8.569 -1.919 1.00 0.00 H new ATOM 0 HB2 ARG A 25 13.498 10.413 -2.137 1.00 0.00 H new ATOM 0 HB3 ARG A 25 12.217 11.368 -2.858 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.883 10.022 -0.161 1.00 0.00 H new ATOM 0 HG3 ARG A 25 12.610 11.609 -0.322 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.923 11.012 -1.583 1.00 0.00 H new ATOM 0 HD3 ARG A 25 10.037 11.423 0.117 1.00 0.00 H new ATOM 0 HE ARG A 25 10.493 13.219 -2.176 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.844 12.661 1.292 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.002 14.379 1.670 1.00 0.00 H new ATOM 0 HH21 ARG A 25 10.697 15.425 -1.682 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.919 15.937 -0.006 1.00 0.00 H new ATOM 339 N SER A 26 10.499 10.341 -4.493 1.00 0.00 N ATOM 340 CA SER A 26 9.292 10.730 -5.213 1.00 0.00 C ATOM 341 C SER A 26 8.490 9.501 -5.632 1.00 0.00 C ATOM 342 O SER A 26 7.259 9.531 -5.664 1.00 0.00 O ATOM 343 CB SER A 26 9.653 11.562 -6.445 1.00 0.00 C ATOM 344 OG SER A 26 8.519 11.775 -7.267 1.00 0.00 O ATOM 0 H SER A 26 11.366 10.686 -4.906 1.00 0.00 H new ATOM 0 HA SER A 26 8.678 11.333 -4.544 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.064 12.522 -6.132 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.430 11.053 -7.016 1.00 0.00 H new ATOM 0 HG SER A 26 8.776 12.310 -8.047 1.00 0.00 H new ATOM 350 N HIS A 27 9.196 8.422 -5.953 1.00 0.00 N ATOM 351 CA HIS A 27 8.551 7.183 -6.371 1.00 0.00 C ATOM 352 C HIS A 27 7.637 6.649 -5.271 1.00 0.00 C ATOM 353 O HIS A 27 6.565 6.110 -5.549 1.00 0.00 O ATOM 354 CB HIS A 27 9.602 6.132 -6.730 1.00 0.00 C ATOM 355 CG HIS A 27 10.045 6.193 -8.160 1.00 0.00 C ATOM 356 ND1 HIS A 27 10.705 5.158 -8.787 1.00 0.00 N ATOM 357 CD2 HIS A 27 9.918 7.172 -9.085 1.00 0.00 C ATOM 358 CE1 HIS A 27 10.966 5.498 -10.037 1.00 0.00 C ATOM 359 NE2 HIS A 27 10.498 6.716 -10.243 1.00 0.00 N ATOM 0 H HIS A 27 10.215 8.381 -5.932 1.00 0.00 H new ATOM 0 HA HIS A 27 7.946 7.397 -7.252 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.470 6.262 -6.083 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.198 5.141 -6.525 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.448 8.133 -8.940 1.00 0.00 H new ATOM 0 HE1 HIS A 27 11.475 4.885 -10.766 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.558 7.234 -11.120 1.00 0.00 H new ATOM 367 N LEU A 28 8.068 6.803 -4.024 1.00 0.00 N ATOM 368 CA LEU A 28 7.288 6.336 -2.883 1.00 0.00 C ATOM 369 C LEU A 28 6.204 7.344 -2.515 1.00 0.00 C ATOM 370 O LEU A 28 5.029 6.994 -2.405 1.00 0.00 O ATOM 371 CB LEU A 28 8.203 6.093 -1.681 1.00 0.00 C ATOM 372 CG LEU A 28 7.527 6.109 -0.309 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.633 4.890 -0.141 1.00 0.00 C ATOM 374 CD2 LEU A 28 8.570 6.165 0.798 1.00 0.00 C ATOM 0 H LEU A 28 8.952 7.247 -3.777 1.00 0.00 H new ATOM 0 HA LEU A 28 6.807 5.399 -3.162 1.00 0.00 H new ATOM 0 HB2 LEU A 28 8.692 5.128 -1.811 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.986 6.851 -1.687 1.00 0.00 H new ATOM 0 HG LEU A 28 6.906 7.002 -0.241 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.160 4.918 0.841 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.865 4.893 -0.914 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.233 3.984 -0.229 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.072 6.176 1.767 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.217 5.291 0.733 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.169 7.069 0.688 1.00 0.00 H new ATOM 386 N ALA A 29 6.606 8.597 -2.329 1.00 0.00 N ATOM 387 CA ALA A 29 5.668 9.656 -1.978 1.00 0.00 C ATOM 388 C ALA A 29 4.328 9.456 -2.677 1.00 0.00 C ATOM 389 O ALA A 29 3.270 9.618 -2.070 1.00 0.00 O ATOM 390 CB ALA A 29 6.252 11.016 -2.332 1.00 0.00 C ATOM 0 H ALA A 29 7.575 8.903 -2.416 1.00 0.00 H new ATOM 0 HA ALA A 29 5.497 9.615 -0.902 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.541 11.798 -2.065 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.181 11.167 -1.783 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.452 11.058 -3.403 1.00 0.00 H new ATOM 396 N GLY A 30 4.380 9.103 -3.958 1.00 0.00 N ATOM 397 CA GLY A 30 3.163 8.887 -4.718 1.00 0.00 C ATOM 398 C GLY A 30 2.395 7.667 -4.250 1.00 0.00 C ATOM 399 O GLY A 30 1.164 7.670 -4.227 1.00 0.00 O ATOM 0 H GLY A 30 5.243 8.963 -4.483 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.526 9.767 -4.635 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.413 8.773 -5.773 1.00 0.00 H new ATOM 403 N HIS A 31 3.123 6.619 -3.877 1.00 0.00 N ATOM 404 CA HIS A 31 2.502 5.385 -3.408 1.00 0.00 C ATOM 405 C HIS A 31 1.565 5.660 -2.236 1.00 0.00 C ATOM 406 O HIS A 31 0.673 4.863 -1.940 1.00 0.00 O ATOM 407 CB HIS A 31 3.573 4.376 -2.993 1.00 0.00 C ATOM 408 CG HIS A 31 3.026 3.184 -2.270 1.00 0.00 C ATOM 409 ND1 HIS A 31 2.459 2.107 -2.918 1.00 0.00 N ATOM 410 CD2 HIS A 31 2.962 2.903 -0.948 1.00 0.00 C ATOM 411 CE1 HIS A 31 2.068 1.215 -2.024 1.00 0.00 C ATOM 412 NE2 HIS A 31 2.363 1.674 -0.821 1.00 0.00 N ATOM 0 H HIS A 31 4.143 6.600 -3.890 1.00 0.00 H new ATOM 0 HA HIS A 31 1.918 4.967 -4.228 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.106 4.038 -3.882 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.302 4.875 -2.354 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.316 3.529 -0.142 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.589 0.272 -2.240 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.176 1.194 0.059 1.00 0.00 H new ATOM 420 N LEU A 32 1.772 6.792 -1.572 1.00 0.00 N ATOM 421 CA LEU A 32 0.946 7.172 -0.431 1.00 0.00 C ATOM 422 C LEU A 32 -0.241 8.020 -0.877 1.00 0.00 C ATOM 423 O LEU A 32 -1.283 8.041 -0.221 1.00 0.00 O ATOM 424 CB LEU A 32 1.780 7.942 0.594 1.00 0.00 C ATOM 425 CG LEU A 32 2.967 7.188 1.195 1.00 0.00 C ATOM 426 CD1 LEU A 32 2.693 5.692 1.219 1.00 0.00 C ATOM 427 CD2 LEU A 32 4.239 7.486 0.414 1.00 0.00 C ATOM 0 H LEU A 32 2.505 7.463 -1.804 1.00 0.00 H new ATOM 0 HA LEU A 32 0.566 6.261 0.030 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.154 8.850 0.120 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.124 8.253 1.407 1.00 0.00 H new ATOM 0 HG LEU A 32 3.106 7.528 2.221 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.549 5.172 1.650 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.807 5.494 1.822 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.527 5.336 0.202 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.073 6.941 0.856 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.111 7.175 -0.623 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.445 8.556 0.449 1.00 0.00 H new ATOM 439 N ARG A 33 -0.077 8.717 -1.997 1.00 0.00 N ATOM 440 CA ARG A 33 -1.135 9.565 -2.531 1.00 0.00 C ATOM 441 C ARG A 33 -2.437 8.784 -2.678 1.00 0.00 C ATOM 442 O ARG A 33 -3.526 9.329 -2.488 1.00 0.00 O ATOM 443 CB ARG A 33 -0.719 10.143 -3.885 1.00 0.00 C ATOM 444 CG ARG A 33 0.308 11.259 -3.782 1.00 0.00 C ATOM 445 CD ARG A 33 0.956 11.545 -5.128 1.00 0.00 C ATOM 446 NE ARG A 33 0.178 12.494 -5.919 1.00 0.00 N ATOM 447 CZ ARG A 33 0.700 13.262 -6.869 1.00 0.00 C ATOM 448 NH1 ARG A 33 1.995 13.193 -7.144 1.00 0.00 N ATOM 449 NH2 ARG A 33 -0.074 14.100 -7.546 1.00 0.00 N ATOM 0 H ARG A 33 0.779 8.711 -2.552 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.300 10.382 -1.829 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.312 9.342 -4.503 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.604 10.521 -4.396 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.172 12.163 -3.408 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.075 10.983 -3.059 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.959 11.941 -4.971 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.065 10.613 -5.683 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.822 12.572 -5.732 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.593 12.549 -6.626 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.394 13.784 -7.874 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.071 14.155 -7.337 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.328 14.689 -8.275 1.00 0.00 H new ATOM 463 N LEU A 34 -2.318 7.505 -3.017 1.00 0.00 N ATOM 464 CA LEU A 34 -3.486 6.647 -3.189 1.00 0.00 C ATOM 465 C LEU A 34 -4.073 6.248 -1.839 1.00 0.00 C ATOM 466 O LEU A 34 -5.283 6.059 -1.708 1.00 0.00 O ATOM 467 CB LEU A 34 -3.111 5.396 -3.985 1.00 0.00 C ATOM 468 CG LEU A 34 -1.944 4.576 -3.436 1.00 0.00 C ATOM 469 CD1 LEU A 34 -2.419 3.642 -2.333 1.00 0.00 C ATOM 470 CD2 LEU A 34 -1.273 3.788 -4.552 1.00 0.00 C ATOM 0 H LEU A 34 -1.425 7.039 -3.178 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.240 7.208 -3.740 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.987 4.750 -4.043 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.869 5.697 -5.004 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.211 5.263 -3.012 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.574 3.067 -1.955 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.852 4.227 -1.522 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.172 2.962 -2.731 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.444 3.210 -4.142 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.997 3.112 -5.006 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.896 4.477 -5.308 1.00 0.00 H new ATOM 482 N HIS A 35 -3.208 6.124 -0.837 1.00 0.00 N ATOM 483 CA HIS A 35 -3.641 5.750 0.505 1.00 0.00 C ATOM 484 C HIS A 35 -4.620 6.778 1.066 1.00 0.00 C ATOM 485 O HIS A 35 -5.505 6.441 1.852 1.00 0.00 O ATOM 486 CB HIS A 35 -2.435 5.617 1.434 1.00 0.00 C ATOM 487 CG HIS A 35 -1.851 4.238 1.464 1.00 0.00 C ATOM 488 ND1 HIS A 35 -2.566 3.126 1.858 1.00 0.00 N ATOM 489 CD2 HIS A 35 -0.613 3.793 1.145 1.00 0.00 C ATOM 490 CE1 HIS A 35 -1.793 2.058 1.781 1.00 0.00 C ATOM 491 NE2 HIS A 35 -0.602 2.436 1.350 1.00 0.00 N ATOM 0 H HIS A 35 -2.204 6.277 -0.929 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.149 4.788 0.442 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.665 6.322 1.120 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.732 5.899 2.444 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.213 4.394 0.794 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.084 1.048 2.028 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.196 1.819 1.195 1.00 0.00 H new ATOM 499 N SER A 36 -4.453 8.031 0.656 1.00 0.00 N ATOM 500 CA SER A 36 -5.319 9.108 1.122 1.00 0.00 C ATOM 501 C SER A 36 -6.208 9.618 -0.008 1.00 0.00 C ATOM 502 O SER A 36 -6.281 10.820 -0.261 1.00 0.00 O ATOM 503 CB SER A 36 -4.480 10.258 1.684 1.00 0.00 C ATOM 504 OG SER A 36 -3.394 9.769 2.452 1.00 0.00 O ATOM 0 H SER A 36 -3.727 8.325 0.003 1.00 0.00 H new ATOM 0 HA SER A 36 -5.957 8.712 1.912 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.104 10.871 0.865 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.106 10.901 2.302 1.00 0.00 H new ATOM 0 HG SER A 36 -2.873 10.523 2.798 1.00 0.00 H new