USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 243 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 THR OG1 : rot 83:sc= 0.0778 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 179:sc= 1.26 (180deg=1.25) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -158:sc= -16.5! (180deg=-17.3!) USER MOD Single : A 23 ASN : amide:sc= -4.4! C(o=-4.4!,f=-14!) USER MOD Single : A 24 GLN : amide:sc= -0.284 K(o=-0.28,f=-2.7!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 76 N GLU A 6 -15.421 4.409 -3.568 1.00 0.00 N ATOM 77 CA GLU A 6 -14.610 4.703 -4.732 1.00 0.00 C ATOM 78 C GLU A 6 -13.320 3.896 -4.685 1.00 0.00 C ATOM 79 O GLU A 6 -12.922 3.297 -5.681 1.00 0.00 O ATOM 80 CB GLU A 6 -14.311 6.199 -4.777 1.00 0.00 C ATOM 81 CG GLU A 6 -14.285 6.669 -6.228 1.00 0.00 C ATOM 82 CD GLU A 6 -14.431 8.182 -6.312 1.00 0.00 C ATOM 83 OE1 GLU A 6 -15.569 8.655 -6.105 1.00 0.00 O ATOM 84 OE2 GLU A 6 -13.400 8.837 -6.581 1.00 0.00 O ATOM 0 HA GLU A 6 -15.153 4.426 -5.636 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.069 6.749 -4.219 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.353 6.404 -4.300 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -13.350 6.363 -6.697 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -15.091 6.190 -6.784 1.00 0.00 H new ATOM 91 N THR A 7 -12.667 3.880 -3.521 1.00 0.00 N ATOM 92 CA THR A 7 -11.429 3.146 -3.353 1.00 0.00 C ATOM 93 C THR A 7 -11.718 1.768 -2.775 1.00 0.00 C ATOM 94 O THR A 7 -12.068 0.845 -3.507 1.00 0.00 O ATOM 95 CB THR A 7 -10.494 3.930 -2.437 1.00 0.00 C ATOM 96 OG1 THR A 7 -11.104 5.148 -2.074 1.00 0.00 O ATOM 97 CG2 THR A 7 -9.186 4.216 -3.170 1.00 0.00 C ATOM 0 H THR A 7 -12.983 4.371 -2.684 1.00 0.00 H new ATOM 0 HA THR A 7 -10.946 3.017 -4.321 1.00 0.00 H new ATOM 0 HB THR A 7 -10.289 3.345 -1.541 1.00 0.00 H new ATOM 0 HG1 THR A 7 -11.708 4.999 -1.317 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.517 4.776 -2.516 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.714 3.275 -3.452 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.392 4.801 -4.066 1.00 0.00 H new ATOM 105 N PHE A 8 -11.570 1.630 -1.455 1.00 0.00 N ATOM 106 CA PHE A 8 -11.816 0.367 -0.788 1.00 0.00 C ATOM 107 C PHE A 8 -11.947 -0.745 -1.819 1.00 0.00 C ATOM 108 O PHE A 8 -11.133 -1.666 -1.847 1.00 0.00 O ATOM 109 CB PHE A 8 -13.084 0.477 0.054 1.00 0.00 C ATOM 110 CG PHE A 8 -13.230 1.807 0.754 1.00 0.00 C ATOM 111 CD1 PHE A 8 -13.138 2.997 0.021 1.00 0.00 C ATOM 112 CD2 PHE A 8 -13.454 1.851 2.135 1.00 0.00 C ATOM 113 CE1 PHE A 8 -13.271 4.230 0.670 1.00 0.00 C ATOM 114 CE2 PHE A 8 -13.587 3.085 2.784 1.00 0.00 C ATOM 115 CZ PHE A 8 -13.496 4.274 2.051 1.00 0.00 C ATOM 0 H PHE A 8 -11.280 2.385 -0.833 1.00 0.00 H new ATOM 0 HA PHE A 8 -10.979 0.128 -0.132 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -13.951 0.316 -0.587 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -13.086 -0.319 0.799 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -12.965 2.963 -1.044 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -13.524 0.933 2.700 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -13.200 5.148 0.105 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -13.760 3.119 3.850 1.00 0.00 H new ATOM 0 HZ PHE A 8 -13.599 5.226 2.551 1.00 0.00 H new ATOM 125 N SER A 9 -12.974 -0.657 -2.667 1.00 0.00 N ATOM 126 CA SER A 9 -13.203 -1.654 -3.693 1.00 0.00 C ATOM 127 C SER A 9 -11.873 -2.209 -4.182 1.00 0.00 C ATOM 128 O SER A 9 -11.614 -3.404 -4.062 1.00 0.00 O ATOM 129 CB SER A 9 -13.983 -1.026 -4.845 1.00 0.00 C ATOM 130 OG SER A 9 -14.388 -2.036 -5.743 1.00 0.00 O ATOM 0 H SER A 9 -13.657 0.100 -2.656 1.00 0.00 H new ATOM 0 HA SER A 9 -13.787 -2.477 -3.281 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.854 -0.494 -4.462 1.00 0.00 H new ATOM 0 HB3 SER A 9 -13.363 -0.293 -5.361 1.00 0.00 H new ATOM 0 HG SER A 9 -14.890 -1.634 -6.482 1.00 0.00 H new ATOM 136 N ASP A 10 -11.027 -1.336 -4.733 1.00 0.00 N ATOM 137 CA ASP A 10 -9.729 -1.741 -5.236 1.00 0.00 C ATOM 138 C ASP A 10 -8.639 -1.279 -4.280 1.00 0.00 C ATOM 139 O ASP A 10 -7.513 -1.768 -4.337 1.00 0.00 O ATOM 140 CB ASP A 10 -9.516 -1.150 -6.626 1.00 0.00 C ATOM 141 CG ASP A 10 -9.555 0.371 -6.582 1.00 0.00 C ATOM 142 OD1 ASP A 10 -8.543 0.952 -6.134 1.00 0.00 O ATOM 143 OD2 ASP A 10 -10.597 0.924 -6.997 1.00 0.00 O ATOM 0 H ASP A 10 -11.226 -0.341 -4.839 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.685 -2.828 -5.308 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.557 -1.482 -7.023 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.286 -1.518 -7.304 1.00 0.00 H new ATOM 148 N LEU A 11 -8.976 -0.334 -3.399 1.00 0.00 N ATOM 149 CA LEU A 11 -8.026 0.189 -2.437 1.00 0.00 C ATOM 150 C LEU A 11 -7.672 -0.890 -1.423 1.00 0.00 C ATOM 151 O LEU A 11 -6.539 -1.366 -1.390 1.00 0.00 O ATOM 152 CB LEU A 11 -8.626 1.407 -1.741 1.00 0.00 C ATOM 153 CG LEU A 11 -7.504 2.280 -1.188 1.00 0.00 C ATOM 154 CD1 LEU A 11 -7.753 2.552 0.293 1.00 0.00 C ATOM 155 CD2 LEU A 11 -6.169 1.560 -1.356 1.00 0.00 C ATOM 0 H LEU A 11 -9.906 0.081 -3.339 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.113 0.492 -2.950 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.233 1.978 -2.443 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -9.286 1.090 -0.934 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.478 3.225 -1.731 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.951 3.176 0.688 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.706 3.067 0.413 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.780 1.608 0.837 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.367 2.184 -0.961 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.195 0.615 -0.814 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.991 1.366 -2.414 1.00 0.00 H new ATOM 167 N TRP A 12 -8.644 -1.277 -0.594 1.00 0.00 N ATOM 168 CA TRP A 12 -8.426 -2.297 0.411 1.00 0.00 C ATOM 169 C TRP A 12 -7.789 -3.525 -0.225 1.00 0.00 C ATOM 170 O TRP A 12 -6.961 -4.189 0.393 1.00 0.00 O ATOM 171 CB TRP A 12 -9.756 -2.657 1.066 1.00 0.00 C ATOM 172 CG TRP A 12 -10.231 -4.050 0.806 1.00 0.00 C ATOM 173 CD1 TRP A 12 -11.354 -4.379 0.132 1.00 0.00 C ATOM 174 CD2 TRP A 12 -9.618 -5.316 1.201 1.00 0.00 C ATOM 175 NE1 TRP A 12 -11.479 -5.752 0.084 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.433 -6.380 0.729 1.00 0.00 C ATOM 177 CE3 TRP A 12 -8.457 -5.673 1.910 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -10.116 -7.723 0.947 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -8.130 -7.018 2.135 1.00 0.00 C ATOM 180 CH2 TRP A 12 -8.955 -8.043 1.656 1.00 0.00 C ATOM 0 H TRP A 12 -9.589 -0.893 -0.606 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.749 -1.918 1.176 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.664 -2.516 2.143 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -10.517 -1.959 0.717 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -12.048 -3.675 -0.303 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.249 -6.242 -0.372 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.806 -4.898 2.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -10.760 -8.504 0.572 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -7.233 -7.266 2.683 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.695 -9.076 1.834 1.00 0.00 H new ATOM 191 N LYS A 13 -8.179 -3.824 -1.467 1.00 0.00 N ATOM 192 CA LYS A 13 -7.645 -4.968 -2.179 1.00 0.00 C ATOM 193 C LYS A 13 -6.225 -4.673 -2.643 1.00 0.00 C ATOM 194 O LYS A 13 -5.407 -5.582 -2.762 1.00 0.00 O ATOM 195 CB LYS A 13 -8.545 -5.292 -3.367 1.00 0.00 C ATOM 196 CG LYS A 13 -8.911 -6.773 -3.338 1.00 0.00 C ATOM 197 CD LYS A 13 -9.347 -7.218 -4.731 1.00 0.00 C ATOM 198 CE LYS A 13 -9.289 -8.740 -4.821 1.00 0.00 C ATOM 199 NZ LYS A 13 -8.080 -9.182 -5.533 1.00 0.00 N ATOM 0 H LYS A 13 -8.865 -3.283 -1.994 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.616 -5.832 -1.515 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.448 -4.682 -3.330 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.035 -5.050 -4.300 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.056 -7.363 -3.007 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.714 -6.946 -2.622 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.359 -6.869 -4.935 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.698 -6.774 -5.486 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.301 -9.168 -3.818 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.175 -9.111 -5.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.065 -10.221 -5.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.083 -8.792 -6.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.236 -8.846 -5.026 1.00 0.00 H new ATOM 213 N LEU A 14 -5.935 -3.396 -2.905 1.00 0.00 N ATOM 214 CA LEU A 14 -4.619 -2.988 -3.354 1.00 0.00 C ATOM 215 C LEU A 14 -3.583 -3.326 -2.292 1.00 0.00 C ATOM 216 O LEU A 14 -2.504 -3.821 -2.610 1.00 0.00 O ATOM 217 CB LEU A 14 -4.625 -1.490 -3.647 1.00 0.00 C ATOM 218 CG LEU A 14 -4.320 -1.259 -5.124 1.00 0.00 C ATOM 219 CD1 LEU A 14 -3.159 -2.153 -5.550 1.00 0.00 C ATOM 220 CD2 LEU A 14 -5.555 -1.596 -5.956 1.00 0.00 C ATOM 0 H LEU A 14 -6.603 -2.631 -2.811 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.360 -3.523 -4.268 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.596 -1.063 -3.394 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.883 -0.985 -3.028 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.050 -0.215 -5.281 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.941 -1.988 -6.605 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.278 -1.913 -4.955 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.428 -3.198 -5.394 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.339 -1.431 -7.012 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.825 -2.640 -5.800 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.384 -0.957 -5.652 1.00 0.00 H new ATOM 232 N LEU A 15 -3.913 -3.056 -1.027 1.00 0.00 N ATOM 233 CA LEU A 15 -3.012 -3.333 0.074 1.00 0.00 C ATOM 234 C LEU A 15 -2.940 -4.834 0.318 1.00 0.00 C ATOM 235 O LEU A 15 -2.144 -5.294 1.134 1.00 0.00 O ATOM 236 CB LEU A 15 -3.499 -2.605 1.324 1.00 0.00 C ATOM 237 CG LEU A 15 -2.807 -1.249 1.424 1.00 0.00 C ATOM 238 CD1 LEU A 15 -3.857 -0.152 1.579 1.00 0.00 C ATOM 239 CD2 LEU A 15 -1.879 -1.240 2.635 1.00 0.00 C ATOM 0 H LEU A 15 -4.803 -2.644 -0.748 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.012 -2.977 -0.172 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.580 -2.472 1.282 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.285 -3.201 2.211 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.226 -1.070 0.519 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.363 0.817 1.651 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.520 -0.158 0.714 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.439 -0.330 2.483 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.384 -0.271 2.707 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.460 -1.419 3.540 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.129 -2.023 2.524 1.00 0.00 H new ATOM 251 N LYS A 16 -3.774 -5.596 -0.392 1.00 0.00 N ATOM 252 CA LYS A 16 -3.799 -7.038 -0.248 1.00 0.00 C ATOM 253 C LYS A 16 -2.602 -7.651 -0.961 1.00 0.00 C ATOM 254 O LYS A 16 -2.556 -8.860 -1.176 1.00 0.00 O ATOM 255 CB LYS A 16 -5.105 -7.583 -0.820 1.00 0.00 C ATOM 256 CG LYS A 16 -5.717 -8.574 0.165 1.00 0.00 C ATOM 257 CD LYS A 16 -6.344 -9.734 -0.603 1.00 0.00 C ATOM 258 CE LYS A 16 -7.355 -10.449 0.290 1.00 0.00 C ATOM 259 NZ LYS A 16 -7.296 -11.905 0.094 1.00 0.00 N ATOM 0 H LYS A 16 -4.440 -5.229 -1.072 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.741 -7.301 0.808 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.801 -6.766 -1.009 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.920 -8.072 -1.776 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.951 -8.946 0.846 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.472 -8.078 0.775 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.835 -9.365 -1.503 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.570 -10.431 -0.925 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.155 -10.211 1.335 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.360 -10.089 0.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.993 -12.367 0.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.510 -12.131 -0.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.343 -12.249 0.329 1.00 0.00 H new ATOM 273 N LYS A 17 -1.630 -6.811 -1.327 1.00 0.00 N ATOM 274 CA LYS A 17 -0.440 -7.275 -2.012 1.00 0.00 C ATOM 275 C LYS A 17 0.626 -6.188 -1.991 1.00 0.00 C ATOM 276 O LYS A 17 1.813 -6.482 -1.870 1.00 0.00 O ATOM 277 CB LYS A 17 -0.796 -7.654 -3.447 1.00 0.00 C ATOM 278 CG LYS A 17 0.306 -7.174 -4.388 1.00 0.00 C ATOM 279 CD LYS A 17 0.316 -5.649 -4.423 1.00 0.00 C ATOM 280 CE LYS A 17 0.331 -5.173 -5.873 1.00 0.00 C ATOM 281 NZ LYS A 17 1.418 -4.209 -6.101 1.00 0.00 N ATOM 0 H LYS A 17 -1.652 -5.806 -1.156 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.044 -8.154 -1.504 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.915 -8.734 -3.530 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.749 -7.206 -3.727 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.274 -7.547 -4.052 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.142 -7.570 -5.390 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.562 -5.257 -3.910 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.190 -5.268 -3.895 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.453 -6.028 -6.539 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.626 -4.712 -6.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.417 -3.914 -7.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.277 -3.377 -5.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.330 -4.654 -5.873 1.00 0.00 H new ATOM 295 N TRP A 18 0.200 -4.928 -2.109 1.00 0.00 N ATOM 296 CA TRP A 18 1.121 -3.810 -2.100 1.00 0.00 C ATOM 297 C TRP A 18 1.637 -3.574 -0.688 1.00 0.00 C ATOM 298 O TRP A 18 2.825 -3.328 -0.492 1.00 0.00 O ATOM 299 CB TRP A 18 0.414 -2.566 -2.632 1.00 0.00 C ATOM 300 CG TRP A 18 1.289 -1.619 -3.389 1.00 0.00 C ATOM 301 CD1 TRP A 18 1.201 -1.365 -4.713 1.00 0.00 C ATOM 302 CD2 TRP A 18 2.386 -0.792 -2.896 1.00 0.00 C ATOM 303 NE1 TRP A 18 2.163 -0.444 -5.070 1.00 0.00 N ATOM 304 CE2 TRP A 18 2.924 -0.056 -3.986 1.00 0.00 C ATOM 305 CE3 TRP A 18 2.983 -0.589 -1.639 1.00 0.00 C ATOM 306 CZ2 TRP A 18 3.993 0.832 -3.839 1.00 0.00 C ATOM 307 CZ3 TRP A 18 4.057 0.299 -1.480 1.00 0.00 C ATOM 308 CH2 TRP A 18 4.563 1.010 -2.575 1.00 0.00 C ATOM 0 H TRP A 18 -0.780 -4.666 -2.212 1.00 0.00 H new ATOM 0 HA TRP A 18 1.973 -4.032 -2.743 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.403 -2.880 -3.281 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -0.033 -2.033 -1.793 1.00 0.00 H new ATOM 0 HD1 TRP A 18 0.487 -1.814 -5.388 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.296 -0.093 -6.018 1.00 0.00 H new ATOM 0 HE3 TRP A 18 2.608 -1.126 -0.781 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.374 1.374 -4.692 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 4.498 0.436 -0.504 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.390 1.693 -2.444 1.00 0.00 H new ATOM 319 N LYS A 19 0.740 -3.651 0.298 1.00 0.00 N ATOM 320 CA LYS A 19 1.110 -3.447 1.684 1.00 0.00 C ATOM 321 C LYS A 19 2.486 -4.042 1.946 1.00 0.00 C ATOM 322 O LYS A 19 3.313 -3.427 2.615 1.00 0.00 O ATOM 323 CB LYS A 19 0.062 -4.088 2.589 1.00 0.00 C ATOM 324 CG LYS A 19 0.414 -3.814 4.048 1.00 0.00 C ATOM 325 CD LYS A 19 0.326 -5.112 4.846 1.00 0.00 C ATOM 326 CE LYS A 19 1.121 -4.968 6.141 1.00 0.00 C ATOM 327 NZ LYS A 19 1.241 -6.261 6.832 1.00 0.00 N ATOM 0 H LYS A 19 -0.249 -3.854 0.152 1.00 0.00 H new ATOM 0 HA LYS A 19 1.153 -2.379 1.899 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.925 -3.687 2.361 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.019 -5.162 2.410 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.419 -3.399 4.119 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.267 -3.072 4.464 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.715 -5.344 5.070 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.718 -5.941 4.257 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.114 -4.576 5.921 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.631 -4.246 6.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.786 -6.137 7.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.293 -6.621 7.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.730 -6.940 6.215 1.00 0.00 H new ATOM 341 N MET A 20 2.729 -5.243 1.416 1.00 0.00 N ATOM 342 CA MET A 20 4.001 -5.913 1.598 1.00 0.00 C ATOM 343 C MET A 20 5.132 -4.894 1.568 1.00 0.00 C ATOM 344 O MET A 20 6.031 -4.935 2.405 1.00 0.00 O ATOM 345 CB MET A 20 4.186 -6.957 0.502 1.00 0.00 C ATOM 346 CG MET A 20 5.598 -6.853 -0.068 1.00 0.00 C ATOM 347 SD MET A 20 5.654 -6.694 -1.870 1.00 0.00 S ATOM 348 CE MET A 20 4.545 -5.278 -2.071 1.00 0.00 C ATOM 0 H MET A 20 2.054 -5.765 0.857 1.00 0.00 H new ATOM 0 HA MET A 20 4.016 -6.414 2.566 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.018 -7.956 0.905 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.451 -6.804 -0.288 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.096 -5.992 0.378 1.00 0.00 H new ATOM 0 HG3 MET A 20 6.164 -7.737 0.226 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.147 -5.269 -3.086 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.723 -5.356 -1.359 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.096 -4.355 -1.889 1.00 0.00 H new ATOM 358 N ARG A 21 5.085 -3.978 0.598 1.00 0.00 N ATOM 359 CA ARG A 21 6.102 -2.955 0.462 1.00 0.00 C ATOM 360 C ARG A 21 5.694 -1.715 1.244 1.00 0.00 C ATOM 361 O ARG A 21 6.507 -1.136 1.963 1.00 0.00 O ATOM 362 CB ARG A 21 6.295 -2.624 -1.015 1.00 0.00 C ATOM 363 CG ARG A 21 7.148 -3.705 -1.672 1.00 0.00 C ATOM 364 CD ARG A 21 6.826 -3.772 -3.162 1.00 0.00 C ATOM 365 NE ARG A 21 6.967 -5.137 -3.669 1.00 0.00 N ATOM 366 CZ ARG A 21 8.148 -5.765 -3.745 1.00 0.00 C ATOM 367 NH1 ARG A 21 9.265 -5.142 -3.347 1.00 0.00 N ATOM 368 NH2 ARG A 21 8.212 -7.016 -4.220 1.00 0.00 N ATOM 0 H ARG A 21 4.346 -3.931 -0.104 1.00 0.00 H new ATOM 0 HA ARG A 21 7.047 -3.320 0.865 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.328 -2.557 -1.513 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.776 -1.652 -1.121 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.206 -3.486 -1.527 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.955 -4.670 -1.204 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.809 -3.420 -3.334 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.491 -3.106 -3.712 1.00 0.00 H new ATOM 0 HE ARG A 21 6.130 -5.632 -3.978 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.217 -4.189 -2.986 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.164 -5.620 -3.405 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.362 -7.490 -4.524 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.111 -7.494 -4.278 1.00 0.00 H new ATOM 382 N ARG A 22 4.431 -1.307 1.103 1.00 0.00 N ATOM 383 CA ARG A 22 3.923 -0.139 1.795 1.00 0.00 C ATOM 384 C ARG A 22 3.966 -0.371 3.298 1.00 0.00 C ATOM 385 O ARG A 22 3.321 0.348 4.058 1.00 0.00 O ATOM 386 CB ARG A 22 2.496 0.143 1.332 1.00 0.00 C ATOM 387 CG ARG A 22 1.996 1.429 1.983 1.00 0.00 C ATOM 388 CD ARG A 22 0.699 1.147 2.737 1.00 0.00 C ATOM 389 NE ARG A 22 0.864 0.027 3.664 1.00 0.00 N ATOM 390 CZ ARG A 22 0.050 -0.176 4.709 1.00 0.00 C ATOM 391 NH1 ARG A 22 -0.967 0.665 4.939 1.00 0.00 N ATOM 392 NH2 ARG A 22 0.253 -1.220 5.524 1.00 0.00 N ATOM 0 H ARG A 22 3.745 -1.776 0.511 1.00 0.00 H new ATOM 0 HA ARG A 22 4.545 0.726 1.563 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.466 0.237 0.246 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.845 -0.689 1.598 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.749 1.820 2.667 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.829 2.193 1.223 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.393 2.037 3.287 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.097 0.922 2.027 1.00 0.00 H new ATOM 0 HE ARG A 22 1.631 -0.627 3.508 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.122 1.460 4.319 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.587 0.511 5.734 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.027 -1.861 5.349 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.367 -1.374 6.319 1.00 0.00 H new ATOM 406 N ASN A 23 4.729 -1.378 3.728 1.00 0.00 N ATOM 407 CA ASN A 23 4.852 -1.696 5.136 1.00 0.00 C ATOM 408 C ASN A 23 6.256 -2.202 5.434 1.00 0.00 C ATOM 409 O ASN A 23 6.500 -2.780 6.491 1.00 0.00 O ATOM 410 CB ASN A 23 3.809 -2.745 5.512 1.00 0.00 C ATOM 411 CG ASN A 23 3.077 -2.351 6.786 1.00 0.00 C ATOM 412 OD1 ASN A 23 1.854 -2.453 6.859 1.00 0.00 O ATOM 413 ND2 ASN A 23 3.828 -1.901 7.794 1.00 0.00 N ATOM 0 H ASN A 23 5.270 -1.985 3.112 1.00 0.00 H new ATOM 0 HA ASN A 23 4.679 -0.799 5.730 1.00 0.00 H new ATOM 0 HB2 ASN A 23 3.094 -2.860 4.698 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.293 -3.712 5.650 1.00 0.00 H new ATOM 0 HD21 ASN A 23 3.390 -1.624 8.672 1.00 0.00 H new ATOM 0 HD22 ASN A 23 4.840 -1.834 7.686 1.00 0.00 H new ATOM 420 N GLN A 24 7.182 -1.983 4.497 1.00 0.00 N ATOM 421 CA GLN A 24 8.554 -2.417 4.663 1.00 0.00 C ATOM 422 C GLN A 24 9.427 -1.795 3.582 1.00 0.00 C ATOM 423 O GLN A 24 9.829 -0.639 3.695 1.00 0.00 O ATOM 424 CB GLN A 24 8.616 -3.940 4.597 1.00 0.00 C ATOM 425 CG GLN A 24 8.177 -4.526 5.936 1.00 0.00 C ATOM 426 CD GLN A 24 8.956 -5.794 6.255 1.00 0.00 C ATOM 427 OE1 GLN A 24 9.795 -6.224 5.467 1.00 0.00 O ATOM 428 NE2 GLN A 24 8.675 -6.393 7.415 1.00 0.00 N ATOM 0 H GLN A 24 6.996 -1.505 3.615 1.00 0.00 H new ATOM 0 HA GLN A 24 8.927 -2.092 5.634 1.00 0.00 H new ATOM 0 HB2 GLN A 24 7.971 -4.307 3.799 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.630 -4.263 4.361 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.330 -3.792 6.727 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.110 -4.747 5.909 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.969 -5.997 8.036 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.166 -7.247 7.680 1.00 0.00 H new ATOM 437 N PHE A 25 9.720 -2.565 2.532 1.00 0.00 N ATOM 438 CA PHE A 25 10.542 -2.084 1.439 1.00 0.00 C ATOM 439 C PHE A 25 10.267 -0.607 1.197 1.00 0.00 C ATOM 440 O PHE A 25 11.176 0.148 0.858 1.00 0.00 O ATOM 441 CB PHE A 25 10.247 -2.902 0.185 1.00 0.00 C ATOM 442 CG PHE A 25 10.483 -2.143 -1.099 1.00 0.00 C ATOM 443 CD1 PHE A 25 9.721 -1.006 -1.390 1.00 0.00 C ATOM 444 CD2 PHE A 25 11.463 -2.578 -1.999 1.00 0.00 C ATOM 445 CE1 PHE A 25 9.938 -0.303 -2.581 1.00 0.00 C ATOM 446 CE2 PHE A 25 11.680 -1.876 -3.191 1.00 0.00 C ATOM 447 CZ PHE A 25 10.918 -0.738 -3.482 1.00 0.00 C ATOM 0 H PHE A 25 9.395 -3.526 2.423 1.00 0.00 H new ATOM 0 HA PHE A 25 11.596 -2.199 1.693 1.00 0.00 H new ATOM 0 HB2 PHE A 25 10.871 -3.796 0.189 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.210 -3.236 0.215 1.00 0.00 H new ATOM 0 HD1 PHE A 25 8.965 -0.671 -0.695 1.00 0.00 H new ATOM 0 HD2 PHE A 25 12.052 -3.455 -1.774 1.00 0.00 H new ATOM 0 HE1 PHE A 25 9.350 0.575 -2.805 1.00 0.00 H new ATOM 0 HE2 PHE A 25 12.435 -2.212 -3.886 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.086 -0.196 -4.401 1.00 0.00 H new ATOM 457 N TRP A 26 9.010 -0.194 1.373 1.00 0.00 N ATOM 458 CA TRP A 26 8.628 1.190 1.174 1.00 0.00 C ATOM 459 C TRP A 26 9.484 2.095 2.049 1.00 0.00 C ATOM 460 O TRP A 26 9.958 3.133 1.595 1.00 0.00 O ATOM 461 CB TRP A 26 7.148 1.361 1.504 1.00 0.00 C ATOM 462 CG TRP A 26 6.849 1.598 2.950 1.00 0.00 C ATOM 463 CD1 TRP A 26 6.422 0.660 3.823 1.00 0.00 C ATOM 464 CD2 TRP A 26 6.944 2.839 3.713 1.00 0.00 C ATOM 465 NE1 TRP A 26 6.247 1.231 5.066 1.00 0.00 N ATOM 466 CE2 TRP A 26 6.556 2.576 5.055 1.00 0.00 C ATOM 467 CE3 TRP A 26 7.319 4.160 3.410 1.00 0.00 C ATOM 468 CZ2 TRP A 26 6.539 3.567 6.041 1.00 0.00 C ATOM 469 CZ3 TRP A 26 7.306 5.162 4.391 1.00 0.00 C ATOM 470 CH2 TRP A 26 6.918 4.870 5.704 1.00 0.00 C ATOM 0 H TRP A 26 8.244 -0.806 1.654 1.00 0.00 H new ATOM 0 HA TRP A 26 8.790 1.468 0.133 1.00 0.00 H new ATOM 0 HB2 TRP A 26 6.756 2.197 0.925 1.00 0.00 H new ATOM 0 HB3 TRP A 26 6.613 0.469 1.179 1.00 0.00 H new ATOM 0 HD1 TRP A 26 6.245 -0.378 3.584 1.00 0.00 H new ATOM 0 HE1 TRP A 26 5.929 0.722 5.891 1.00 0.00 H new ATOM 0 HE3 TRP A 26 7.623 4.407 2.403 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.237 3.329 7.050 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 7.598 6.169 4.131 1.00 0.00 H new ATOM 0 HH2 TRP A 26 6.911 5.648 6.453 1.00 0.00 H new ATOM 481 N VAL A 27 9.680 1.696 3.308 1.00 0.00 N ATOM 482 CA VAL A 27 10.476 2.470 4.240 1.00 0.00 C ATOM 483 C VAL A 27 11.634 3.129 3.504 1.00 0.00 C ATOM 484 O VAL A 27 11.936 4.297 3.737 1.00 0.00 O ATOM 485 CB VAL A 27 10.990 1.557 5.349 1.00 0.00 C ATOM 486 CG1 VAL A 27 9.827 0.758 5.930 1.00 0.00 C ATOM 487 CG2 VAL A 27 12.030 0.598 4.777 1.00 0.00 C ATOM 0 H VAL A 27 9.293 0.837 3.699 1.00 0.00 H new ATOM 0 HA VAL A 27 9.862 3.252 4.687 1.00 0.00 H new ATOM 0 HB VAL A 27 11.445 2.160 6.135 1.00 0.00 H new ATOM 0 HG11 VAL A 27 10.194 0.106 6.722 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.083 1.442 6.339 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.372 0.155 5.145 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.398 -0.055 5.569 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.575 -0.005 3.991 1.00 0.00 H new ATOM 0 HG23 VAL A 27 12.861 1.168 4.362 1.00 0.00 H new ATOM 497 N LYS A 28 12.283 2.377 2.611 1.00 0.00 N ATOM 498 CA LYS A 28 13.401 2.892 1.848 1.00 0.00 C ATOM 499 C LYS A 28 12.907 3.901 0.821 1.00 0.00 C ATOM 500 O LYS A 28 13.553 4.919 0.586 1.00 0.00 O ATOM 501 CB LYS A 28 14.125 1.736 1.164 1.00 0.00 C ATOM 502 CG LYS A 28 15.263 1.249 2.057 1.00 0.00 C ATOM 503 CD LYS A 28 16.523 2.059 1.763 1.00 0.00 C ATOM 504 CE LYS A 28 17.152 2.516 3.076 1.00 0.00 C ATOM 505 NZ LYS A 28 18.087 3.629 2.854 1.00 0.00 N ATOM 0 H LYS A 28 12.045 1.407 2.405 1.00 0.00 H new ATOM 0 HA LYS A 28 14.098 3.397 2.516 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.428 0.921 0.968 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.518 2.058 0.200 1.00 0.00 H new ATOM 0 HG2 LYS A 28 14.987 1.354 3.106 1.00 0.00 H new ATOM 0 HG3 LYS A 28 15.450 0.190 1.881 1.00 0.00 H new ATOM 0 HD2 LYS A 28 17.233 1.455 1.198 1.00 0.00 H new ATOM 0 HD3 LYS A 28 16.277 2.923 1.145 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.370 2.826 3.769 1.00 0.00 H new ATOM 0 HE3 LYS A 28 17.678 1.682 3.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 18.501 3.921 3.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 18.845 3.323 2.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 17.578 4.431 2.432 1.00 0.00 H new ATOM 519 N VAL A 29 11.755 3.615 0.209 1.00 0.00 N ATOM 520 CA VAL A 29 11.179 4.496 -0.787 1.00 0.00 C ATOM 521 C VAL A 29 11.200 5.931 -0.280 1.00 0.00 C ATOM 522 O VAL A 29 11.038 6.868 -1.058 1.00 0.00 O ATOM 523 CB VAL A 29 9.752 4.051 -1.095 1.00 0.00 C ATOM 524 CG1 VAL A 29 8.811 4.583 -0.019 1.00 0.00 C ATOM 525 CG2 VAL A 29 9.331 4.599 -2.455 1.00 0.00 C ATOM 0 H VAL A 29 11.207 2.774 0.393 1.00 0.00 H new ATOM 0 HA VAL A 29 11.766 4.448 -1.704 1.00 0.00 H new ATOM 0 HB VAL A 29 9.706 2.962 -1.112 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.791 4.266 -0.238 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.112 4.192 0.953 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.856 5.672 -0.002 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.312 4.281 -2.676 1.00 0.00 H new ATOM 0 HG22 VAL A 29 9.376 5.688 -2.438 1.00 0.00 H new ATOM 0 HG23 VAL A 29 10.004 4.220 -3.224 1.00 0.00 H new ATOM 535 N GLN A 30 11.401 6.100 1.029 1.00 0.00 N ATOM 536 CA GLN A 30 11.441 7.418 1.631 1.00 0.00 C ATOM 537 C GLN A 30 12.883 7.897 1.731 1.00 0.00 C ATOM 538 O GLN A 30 13.177 9.053 1.437 1.00 0.00 O ATOM 539 CB GLN A 30 10.793 7.364 3.011 1.00 0.00 C ATOM 540 CG GLN A 30 11.878 7.297 4.082 1.00 0.00 C ATOM 541 CD GLN A 30 11.267 7.119 5.464 1.00 0.00 C ATOM 542 OE1 GLN A 30 10.053 6.980 5.595 1.00 0.00 O ATOM 543 NE2 GLN A 30 12.112 7.124 6.498 1.00 0.00 N ATOM 0 H GLN A 30 11.538 5.333 1.687 1.00 0.00 H new ATOM 0 HA GLN A 30 10.888 8.123 1.010 1.00 0.00 H new ATOM 0 HB2 GLN A 30 10.169 8.244 3.166 1.00 0.00 H new ATOM 0 HB3 GLN A 30 10.141 6.494 3.084 1.00 0.00 H new ATOM 0 HG2 GLN A 30 12.554 6.469 3.869 1.00 0.00 H new ATOM 0 HG3 GLN A 30 12.475 8.209 4.058 1.00 0.00 H new ATOM 0 HE21 GLN A 30 13.112 7.243 6.338 1.00 0.00 H new ATOM 0 HE22 GLN A 30 11.757 7.009 7.447 1.00 0.00 H new