USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 190 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 141:sc= 0.776 USER MOD Set 1.2: A 18 CYS SG : rot -41:sc= -0.69 USER MOD Set 1.3: A 20 MET CE :methyl -134:sc= -2.01 (180deg=-4.7!) USER MOD Set 1.4: A 31 HIS :FLIP no HD1:sc= -1.21 F(o=-11,f=-8.8) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -5.63! C(o=-8.8!,f=-9.8!) USER MOD Single : A 14 GLN : amide:sc= 0.681 K(o=0.68,f=-0.66) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.294 F(o=-1.3,f=-0.29) USER MOD Single : A 23 SER OG : rot 78:sc= -0.366 USER MOD Single : A 25 SER OG : rot 86:sc= 0.174 USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 174:sc= 0.834 USER MOD Single : A 30 LYS NZ :NH3+ 163:sc= -0.026 (180deg=-0.196) USER MOD Single : A 34 SER OG : rot -27:sc= 0.0841 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.922 -0.928 -1.504 1.00 0.00 N ATOM 125 CA PRO A 12 8.816 -0.442 -2.883 1.00 0.00 C ATOM 126 C PRO A 12 7.414 -0.620 -3.454 1.00 0.00 C ATOM 127 O PRO A 12 6.909 0.245 -4.170 1.00 0.00 O ATOM 128 CB PRO A 12 9.818 -1.314 -3.644 1.00 0.00 C ATOM 129 CG PRO A 12 9.922 -2.563 -2.840 1.00 0.00 C ATOM 130 CD PRO A 12 9.741 -2.148 -1.406 1.00 0.00 C ATOM 0 HA PRO A 12 9.019 0.627 -2.955 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.472 -1.523 -4.656 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.785 -0.819 -3.733 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.160 -3.283 -3.137 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.889 -3.043 -2.988 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.241 -2.922 -0.824 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.697 -1.952 -0.921 1.00 0.00 H new ATOM 138 N PHE A 13 6.788 -1.748 -3.133 1.00 0.00 N ATOM 139 CA PHE A 13 5.443 -2.040 -3.616 1.00 0.00 C ATOM 140 C PHE A 13 4.432 -1.981 -2.474 1.00 0.00 C ATOM 141 O PHE A 13 4.768 -2.244 -1.320 1.00 0.00 O ATOM 142 CB PHE A 13 5.403 -3.419 -4.277 1.00 0.00 C ATOM 143 CG PHE A 13 6.420 -3.590 -5.369 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.155 -3.149 -6.655 1.00 0.00 C ATOM 145 CD2 PHE A 13 7.641 -4.191 -5.109 1.00 0.00 C ATOM 146 CE1 PHE A 13 7.089 -3.305 -7.662 1.00 0.00 C ATOM 147 CE2 PHE A 13 8.579 -4.350 -6.112 1.00 0.00 C ATOM 148 CZ PHE A 13 8.303 -3.905 -7.390 1.00 0.00 C ATOM 0 H PHE A 13 7.190 -2.474 -2.541 1.00 0.00 H new ATOM 0 HA PHE A 13 5.176 -1.284 -4.355 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.566 -4.183 -3.516 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.408 -3.587 -4.689 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.208 -2.678 -6.873 1.00 0.00 H new ATOM 0 HD2 PHE A 13 7.863 -4.539 -4.111 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.870 -2.958 -8.661 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.526 -4.822 -5.896 1.00 0.00 H new ATOM 0 HZ PHE A 13 9.035 -4.026 -8.175 1.00 0.00 H new ATOM 158 N GLN A 14 3.192 -1.635 -2.807 1.00 0.00 N ATOM 159 CA GLN A 14 2.132 -1.540 -1.810 1.00 0.00 C ATOM 160 C GLN A 14 0.794 -1.978 -2.396 1.00 0.00 C ATOM 161 O GLN A 14 0.631 -2.050 -3.615 1.00 0.00 O ATOM 162 CB GLN A 14 2.027 -0.109 -1.281 1.00 0.00 C ATOM 163 CG GLN A 14 0.976 0.063 -0.196 1.00 0.00 C ATOM 164 CD GLN A 14 1.073 1.405 0.503 1.00 0.00 C ATOM 165 OE1 GLN A 14 1.698 2.337 -0.003 1.00 0.00 O ATOM 166 NE2 GLN A 14 0.452 1.510 1.672 1.00 0.00 N ATOM 0 H GLN A 14 2.897 -1.416 -3.759 1.00 0.00 H new ATOM 0 HA GLN A 14 2.382 -2.207 -0.985 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.997 0.196 -0.888 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.794 0.560 -2.110 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.016 -0.042 -0.636 1.00 0.00 H new ATOM 0 HG3 GLN A 14 1.085 -0.734 0.539 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.055 0.711 2.054 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.481 2.389 2.188 1.00 0.00 H new ATOM 175 N CYS A 15 -0.162 -2.270 -1.521 1.00 0.00 N ATOM 176 CA CYS A 15 -1.487 -2.702 -1.950 1.00 0.00 C ATOM 177 C CYS A 15 -2.436 -1.513 -2.064 1.00 0.00 C ATOM 178 O CYS A 15 -2.765 -0.868 -1.068 1.00 0.00 O ATOM 179 CB CYS A 15 -2.054 -3.729 -0.968 1.00 0.00 C ATOM 180 SG CYS A 15 -3.297 -4.845 -1.695 1.00 0.00 S ATOM 0 H CYS A 15 -0.044 -2.215 -0.509 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.391 -3.163 -2.933 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.234 -4.326 -0.570 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.503 -3.202 -0.126 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.124 -6.047 -1.232 1.00 0.00 H new ATOM 185 N LYS A 16 -2.874 -1.228 -3.286 1.00 0.00 N ATOM 186 CA LYS A 16 -3.787 -0.118 -3.533 1.00 0.00 C ATOM 187 C LYS A 16 -5.201 -0.466 -3.080 1.00 0.00 C ATOM 188 O LYS A 16 -6.125 0.332 -3.235 1.00 0.00 O ATOM 189 CB LYS A 16 -3.790 0.245 -5.019 1.00 0.00 C ATOM 190 CG LYS A 16 -2.414 0.579 -5.567 1.00 0.00 C ATOM 191 CD LYS A 16 -1.855 1.845 -4.941 1.00 0.00 C ATOM 192 CE LYS A 16 -0.600 2.316 -5.660 1.00 0.00 C ATOM 193 NZ LYS A 16 0.616 1.610 -5.172 1.00 0.00 N ATOM 0 H LYS A 16 -2.611 -1.751 -4.121 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.441 0.740 -2.957 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.205 -0.588 -5.587 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.450 1.098 -5.175 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.735 -0.252 -5.377 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.473 0.702 -6.648 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.610 2.631 -4.972 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.627 1.663 -3.891 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.711 2.150 -6.731 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.480 3.390 -5.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.450 1.959 -5.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.737 1.789 -4.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.512 0.588 -5.334 1.00 0.00 H new ATOM 207 N GLU A 17 -5.361 -1.660 -2.519 1.00 0.00 N ATOM 208 CA GLU A 17 -6.664 -2.112 -2.044 1.00 0.00 C ATOM 209 C GLU A 17 -6.829 -1.824 -0.554 1.00 0.00 C ATOM 210 O GLU A 17 -7.824 -1.234 -0.131 1.00 0.00 O ATOM 211 CB GLU A 17 -6.837 -3.609 -2.307 1.00 0.00 C ATOM 212 CG GLU A 17 -6.452 -4.028 -3.716 1.00 0.00 C ATOM 213 CD GLU A 17 -7.289 -3.341 -4.778 1.00 0.00 C ATOM 214 OE1 GLU A 17 -8.500 -3.146 -4.543 1.00 0.00 O ATOM 215 OE2 GLU A 17 -6.734 -3.001 -5.843 1.00 0.00 O ATOM 0 H GLU A 17 -4.606 -2.332 -2.382 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.431 -1.564 -2.590 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.232 -4.167 -1.593 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.876 -3.883 -2.127 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.400 -3.800 -3.884 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.563 -5.108 -3.813 1.00 0.00 H new ATOM 222 N CYS A 18 -5.847 -2.245 0.236 1.00 0.00 N ATOM 223 CA CYS A 18 -5.882 -2.034 1.678 1.00 0.00 C ATOM 224 C CYS A 18 -4.638 -1.287 2.149 1.00 0.00 C ATOM 225 O CYS A 18 -4.631 -0.687 3.224 1.00 0.00 O ATOM 226 CB CYS A 18 -5.992 -3.375 2.408 1.00 0.00 C ATOM 227 SG CYS A 18 -4.619 -4.522 2.066 1.00 0.00 S ATOM 0 H CYS A 18 -5.017 -2.734 -0.098 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.758 -1.428 1.910 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.038 -3.190 3.481 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.930 -3.854 2.127 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.319 -4.475 0.802 1.00 0.00 H new ATOM 232 N GLY A 19 -3.587 -1.328 1.337 1.00 0.00 N ATOM 233 CA GLY A 19 -2.352 -0.651 1.687 1.00 0.00 C ATOM 234 C GLY A 19 -1.249 -1.618 2.070 1.00 0.00 C ATOM 235 O GLY A 19 -0.133 -1.205 2.383 1.00 0.00 O ATOM 0 H GLY A 19 -3.568 -1.818 0.443 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.022 -0.044 0.844 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.538 0.031 2.517 1.00 0.00 H new ATOM 239 N MET A 20 -1.562 -2.909 2.048 1.00 0.00 N ATOM 240 CA MET A 20 -0.589 -3.938 2.397 1.00 0.00 C ATOM 241 C MET A 20 0.699 -3.760 1.600 1.00 0.00 C ATOM 242 O MET A 20 0.668 -3.599 0.380 1.00 0.00 O ATOM 243 CB MET A 20 -1.172 -5.329 2.143 1.00 0.00 C ATOM 244 CG MET A 20 -1.930 -5.897 3.332 1.00 0.00 C ATOM 245 SD MET A 20 -0.854 -6.759 4.494 1.00 0.00 S ATOM 246 CE MET A 20 -0.218 -8.073 3.455 1.00 0.00 C ATOM 0 H MET A 20 -2.482 -3.268 1.792 1.00 0.00 H new ATOM 0 HA MET A 20 -0.356 -3.838 3.457 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.842 -5.282 1.284 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.363 -6.010 1.879 1.00 0.00 H new ATOM 0 HG2 MET A 20 -2.444 -5.088 3.851 1.00 0.00 H new ATOM 0 HG3 MET A 20 -2.697 -6.584 2.974 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.268 -9.019 3.994 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.816 -8.140 2.546 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.818 -7.860 3.192 1.00 0.00 H new ATOM 256 N ASN A 21 1.830 -3.789 2.297 1.00 0.00 N ATOM 257 CA ASN A 21 3.129 -3.631 1.653 1.00 0.00 C ATOM 258 C ASN A 21 3.771 -4.988 1.381 1.00 0.00 C ATOM 259 O ASN A 21 3.555 -5.948 2.121 1.00 0.00 O ATOM 260 CB ASN A 21 4.055 -2.782 2.528 1.00 0.00 C ATOM 261 CG ASN A 21 4.091 -3.261 3.966 1.00 0.00 C ATOM 262 OD1 ASN A 21 4.670 -4.436 4.183 1.00 0.00 O flip ATOM 263 ND2 ASN A 21 3.604 -2.583 4.871 1.00 0.00 N flip ATOM 0 H ASN A 21 1.873 -3.920 3.308 1.00 0.00 H new ATOM 0 HA ASN A 21 2.975 -3.125 0.700 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.063 -2.806 2.115 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.724 -1.744 2.502 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.169 -1.685 4.658 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.636 -2.919 5.834 1.00 0.00 H new ATOM 270 N PHE A 22 4.562 -5.059 0.316 1.00 0.00 N ATOM 271 CA PHE A 22 5.236 -6.298 -0.054 1.00 0.00 C ATOM 272 C PHE A 22 6.628 -6.015 -0.611 1.00 0.00 C ATOM 273 O PHE A 22 6.787 -5.229 -1.545 1.00 0.00 O ATOM 274 CB PHE A 22 4.408 -7.065 -1.087 1.00 0.00 C ATOM 275 CG PHE A 22 3.062 -7.495 -0.577 1.00 0.00 C ATOM 276 CD1 PHE A 22 2.000 -6.605 -0.551 1.00 0.00 C ATOM 277 CD2 PHE A 22 2.859 -8.788 -0.123 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.760 -6.998 -0.082 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.622 -9.186 0.346 1.00 0.00 C ATOM 280 CZ PHE A 22 0.571 -8.290 0.368 1.00 0.00 C ATOM 0 H PHE A 22 4.752 -4.273 -0.306 1.00 0.00 H new ATOM 0 HA PHE A 22 5.340 -6.907 0.844 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.271 -6.438 -1.968 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.965 -7.946 -1.406 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.142 -5.593 -0.901 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.677 -9.493 -0.136 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.060 -6.295 -0.068 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.477 -10.198 0.695 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.396 -8.599 0.736 1.00 0.00 H new ATOM 290 N SER A 23 7.634 -6.661 -0.030 1.00 0.00 N ATOM 291 CA SER A 23 9.014 -6.476 -0.464 1.00 0.00 C ATOM 292 C SER A 23 9.162 -6.786 -1.951 1.00 0.00 C ATOM 293 O SER A 23 9.732 -5.999 -2.706 1.00 0.00 O ATOM 294 CB SER A 23 9.951 -7.369 0.350 1.00 0.00 C ATOM 295 OG SER A 23 9.603 -8.736 0.210 1.00 0.00 O ATOM 0 H SER A 23 7.519 -7.317 0.742 1.00 0.00 H new ATOM 0 HA SER A 23 9.284 -5.433 -0.299 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.979 -7.217 0.022 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.907 -7.085 1.401 1.00 0.00 H new ATOM 0 HG SER A 23 9.937 -9.072 -0.648 1.00 0.00 H new ATOM 301 N TRP A 24 8.644 -7.938 -2.363 1.00 0.00 N ATOM 302 CA TRP A 24 8.718 -8.353 -3.759 1.00 0.00 C ATOM 303 C TRP A 24 7.592 -7.727 -4.573 1.00 0.00 C ATOM 304 O TRP A 24 6.661 -7.144 -4.017 1.00 0.00 O ATOM 305 CB TRP A 24 8.653 -9.877 -3.863 1.00 0.00 C ATOM 306 CG TRP A 24 9.231 -10.579 -2.671 1.00 0.00 C ATOM 307 CD1 TRP A 24 8.631 -10.764 -1.459 1.00 0.00 C ATOM 308 CD2 TRP A 24 10.524 -11.188 -2.579 1.00 0.00 C ATOM 309 NE1 TRP A 24 9.474 -11.451 -0.617 1.00 0.00 N ATOM 310 CE2 TRP A 24 10.640 -11.723 -1.281 1.00 0.00 C ATOM 311 CE3 TRP A 24 11.593 -11.334 -3.466 1.00 0.00 C ATOM 312 CZ2 TRP A 24 11.784 -12.392 -0.852 1.00 0.00 C ATOM 313 CZ3 TRP A 24 12.728 -11.998 -3.039 1.00 0.00 C ATOM 314 CH2 TRP A 24 12.816 -12.520 -1.742 1.00 0.00 C ATOM 0 H TRP A 24 8.169 -8.601 -1.750 1.00 0.00 H new ATOM 0 HA TRP A 24 9.669 -8.008 -4.165 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.614 -10.182 -3.986 1.00 0.00 H new ATOM 0 HB3 TRP A 24 9.187 -10.196 -4.758 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.640 -10.421 -1.199 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.265 -11.715 0.346 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.534 -10.935 -4.468 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 11.854 -12.795 0.147 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 13.561 -12.116 -3.717 1.00 0.00 H new ATOM 0 HH2 TRP A 24 13.716 -13.034 -1.438 1.00 0.00 H new ATOM 325 N SER A 25 7.682 -7.851 -5.894 1.00 0.00 N ATOM 326 CA SER A 25 6.671 -7.294 -6.785 1.00 0.00 C ATOM 327 C SER A 25 5.505 -8.263 -6.957 1.00 0.00 C ATOM 328 O SER A 25 4.365 -7.945 -6.617 1.00 0.00 O ATOM 329 CB SER A 25 7.285 -6.970 -8.148 1.00 0.00 C ATOM 330 OG SER A 25 6.332 -6.370 -9.007 1.00 0.00 O ATOM 0 H SER A 25 8.445 -8.332 -6.370 1.00 0.00 H new ATOM 0 HA SER A 25 6.294 -6.375 -6.337 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.134 -6.300 -8.018 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.667 -7.883 -8.605 1.00 0.00 H new ATOM 0 HG SER A 25 6.310 -5.403 -8.846 1.00 0.00 H new ATOM 336 N CYS A 26 5.800 -9.445 -7.486 1.00 0.00 N ATOM 337 CA CYS A 26 4.776 -10.461 -7.705 1.00 0.00 C ATOM 338 C CYS A 26 4.018 -10.756 -6.415 1.00 0.00 C ATOM 339 O CYS A 26 2.788 -10.778 -6.398 1.00 0.00 O ATOM 340 CB CYS A 26 5.410 -11.745 -8.243 1.00 0.00 C ATOM 341 SG CYS A 26 6.064 -11.598 -9.922 1.00 0.00 S ATOM 0 H CYS A 26 6.739 -9.724 -7.771 1.00 0.00 H new ATOM 0 HA CYS A 26 4.069 -10.077 -8.440 1.00 0.00 H new ATOM 0 HB2 CYS A 26 6.217 -12.046 -7.575 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.666 -12.541 -8.223 1.00 0.00 H new ATOM 0 HG CYS A 26 6.581 -12.733 -10.287 1.00 0.00 H new ATOM 347 N SER A 27 4.761 -10.983 -5.337 1.00 0.00 N ATOM 348 CA SER A 27 4.159 -11.282 -4.042 1.00 0.00 C ATOM 349 C SER A 27 2.853 -10.515 -3.861 1.00 0.00 C ATOM 350 O SER A 27 1.806 -11.104 -3.591 1.00 0.00 O ATOM 351 CB SER A 27 5.130 -10.934 -2.912 1.00 0.00 C ATOM 352 OG SER A 27 6.271 -11.773 -2.944 1.00 0.00 O ATOM 0 H SER A 27 5.781 -10.966 -5.334 1.00 0.00 H new ATOM 0 HA SER A 27 3.941 -12.349 -4.007 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.438 -9.892 -3.001 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.626 -11.036 -1.951 1.00 0.00 H new ATOM 0 HG SER A 27 6.918 -11.471 -2.273 1.00 0.00 H new ATOM 358 N LEU A 28 2.923 -9.196 -4.010 1.00 0.00 N ATOM 359 CA LEU A 28 1.747 -8.346 -3.862 1.00 0.00 C ATOM 360 C LEU A 28 0.563 -8.916 -4.636 1.00 0.00 C ATOM 361 O LEU A 28 -0.532 -9.066 -4.094 1.00 0.00 O ATOM 362 CB LEU A 28 2.054 -6.929 -4.349 1.00 0.00 C ATOM 363 CG LEU A 28 0.849 -6.004 -4.526 1.00 0.00 C ATOM 364 CD1 LEU A 28 0.016 -5.962 -3.254 1.00 0.00 C ATOM 365 CD2 LEU A 28 1.303 -4.605 -4.915 1.00 0.00 C ATOM 0 H LEU A 28 3.782 -8.693 -4.233 1.00 0.00 H new ATOM 0 HA LEU A 28 1.484 -8.312 -2.805 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.742 -6.465 -3.643 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.576 -6.999 -5.303 1.00 0.00 H new ATOM 0 HG LEU A 28 0.227 -6.399 -5.330 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.837 -5.299 -3.399 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.340 -6.965 -3.019 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.627 -5.592 -2.431 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.432 -3.961 -5.037 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.947 -4.201 -4.134 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.855 -4.650 -5.854 1.00 0.00 H new ATOM 377 N PHE A 29 0.790 -9.235 -5.906 1.00 0.00 N ATOM 378 CA PHE A 29 -0.257 -9.790 -6.755 1.00 0.00 C ATOM 379 C PHE A 29 -0.969 -10.945 -6.056 1.00 0.00 C ATOM 380 O PHE A 29 -2.198 -11.011 -6.034 1.00 0.00 O ATOM 381 CB PHE A 29 0.333 -10.269 -8.083 1.00 0.00 C ATOM 382 CG PHE A 29 -0.682 -10.376 -9.185 1.00 0.00 C ATOM 383 CD1 PHE A 29 -1.356 -9.253 -9.636 1.00 0.00 C ATOM 384 CD2 PHE A 29 -0.961 -11.601 -9.770 1.00 0.00 C ATOM 385 CE1 PHE A 29 -2.290 -9.349 -10.651 1.00 0.00 C ATOM 386 CE2 PHE A 29 -1.894 -11.702 -10.785 1.00 0.00 C ATOM 387 CZ PHE A 29 -2.560 -10.575 -11.225 1.00 0.00 C ATOM 0 H PHE A 29 1.691 -9.118 -6.370 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.985 -9.003 -6.952 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.121 -9.581 -8.391 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.800 -11.243 -7.934 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.150 -8.291 -9.190 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.444 -12.486 -9.429 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.808 -8.466 -10.994 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.102 -12.662 -11.234 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.291 -10.653 -12.017 1.00 0.00 H new ATOM 397 N LYS A 30 -0.186 -11.854 -5.485 1.00 0.00 N ATOM 398 CA LYS A 30 -0.739 -13.007 -4.783 1.00 0.00 C ATOM 399 C LYS A 30 -1.734 -12.568 -3.714 1.00 0.00 C ATOM 400 O LYS A 30 -2.652 -13.311 -3.363 1.00 0.00 O ATOM 401 CB LYS A 30 0.384 -13.828 -4.144 1.00 0.00 C ATOM 402 CG LYS A 30 0.014 -15.280 -3.902 1.00 0.00 C ATOM 403 CD LYS A 30 1.165 -16.053 -3.281 1.00 0.00 C ATOM 404 CE LYS A 30 1.231 -15.842 -1.776 1.00 0.00 C ATOM 405 NZ LYS A 30 0.115 -16.531 -1.070 1.00 0.00 N ATOM 0 H LYS A 30 0.833 -11.815 -5.494 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.264 -13.626 -5.510 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.263 -13.788 -4.787 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.663 -13.370 -3.195 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.855 -15.330 -3.246 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.271 -15.746 -4.845 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.049 -17.115 -3.496 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.104 -15.737 -3.735 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.184 -16.213 -1.399 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.196 -14.775 -1.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.342 -16.613 -0.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.760 -15.981 -1.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.017 -17.481 -1.473 1.00 0.00 H new ATOM 419 N HIS A 31 -1.546 -11.357 -3.199 1.00 0.00 N ATOM 420 CA HIS A 31 -2.429 -10.819 -2.170 1.00 0.00 C ATOM 421 C HIS A 31 -3.569 -10.020 -2.796 1.00 0.00 C ATOM 422 O HIS A 31 -4.711 -10.086 -2.340 1.00 0.00 O ATOM 423 CB HIS A 31 -1.641 -9.934 -1.204 1.00 0.00 C ATOM 424 CG HIS A 31 -2.509 -9.131 -0.284 1.00 0.00 C ATOM 425 ND1 HIS A 31 -3.217 -7.998 -0.499 1.00 0.00 N flip ATOM 426 CD2 HIS A 31 -2.722 -9.470 1.035 1.00 0.00 C flip ATOM 427 CE1 HIS A 31 -3.840 -7.677 0.682 1.00 0.00 C flip ATOM 428 NE2 HIS A 31 -3.526 -8.581 1.591 1.00 0.00 N flip ATOM 0 H HIS A 31 -0.791 -10.730 -3.477 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.856 -11.656 -1.618 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.977 -10.561 -0.609 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.009 -9.256 -1.778 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.298 -10.328 1.536 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.482 -6.824 0.841 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.849 -8.592 2.558 1.00 0.00 H new ATOM 436 N LEU A 32 -3.251 -9.265 -3.842 1.00 0.00 N ATOM 437 CA LEU A 32 -4.247 -8.452 -4.531 1.00 0.00 C ATOM 438 C LEU A 32 -5.483 -9.280 -4.872 1.00 0.00 C ATOM 439 O LEU A 32 -6.612 -8.799 -4.768 1.00 0.00 O ATOM 440 CB LEU A 32 -3.653 -7.853 -5.806 1.00 0.00 C ATOM 441 CG LEU A 32 -2.980 -6.488 -5.655 1.00 0.00 C ATOM 442 CD1 LEU A 32 -2.171 -6.151 -6.898 1.00 0.00 C ATOM 443 CD2 LEU A 32 -4.018 -5.408 -5.384 1.00 0.00 C ATOM 0 H LEU A 32 -2.311 -9.199 -4.232 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.546 -7.644 -3.863 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.921 -8.554 -6.207 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.448 -7.764 -6.547 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.300 -6.532 -4.804 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.700 -5.176 -6.772 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.402 -6.909 -7.049 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.830 -6.126 -7.766 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.521 -4.444 -5.279 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.723 -5.365 -6.214 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.554 -5.641 -4.464 1.00 0.00 H new ATOM 455 N ARG A 33 -5.261 -10.525 -5.278 1.00 0.00 N ATOM 456 CA ARG A 33 -6.356 -11.420 -5.634 1.00 0.00 C ATOM 457 C ARG A 33 -7.396 -11.476 -4.519 1.00 0.00 C ATOM 458 O ARG A 33 -8.589 -11.633 -4.777 1.00 0.00 O ATOM 459 CB ARG A 33 -5.822 -12.825 -5.920 1.00 0.00 C ATOM 460 CG ARG A 33 -5.087 -13.448 -4.745 1.00 0.00 C ATOM 461 CD ARG A 33 -6.036 -14.220 -3.841 1.00 0.00 C ATOM 462 NE ARG A 33 -5.482 -14.411 -2.503 1.00 0.00 N ATOM 463 CZ ARG A 33 -5.850 -15.394 -1.689 1.00 0.00 C ATOM 464 NH1 ARG A 33 -6.766 -16.272 -2.075 1.00 0.00 N ATOM 465 NH2 ARG A 33 -5.300 -15.502 -0.486 1.00 0.00 N ATOM 0 H ARG A 33 -4.333 -10.938 -5.369 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.833 -11.031 -6.533 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.654 -13.471 -6.201 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.149 -12.781 -6.777 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.309 -14.117 -5.114 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.589 -12.667 -4.170 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.983 -13.685 -3.768 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.252 -15.191 -4.286 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.774 -13.754 -2.176 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.190 -16.194 -2.999 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.046 -17.026 -1.448 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.594 -14.830 -0.186 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.583 -16.257 0.138 1.00 0.00 H new ATOM 479 N SER A 34 -6.934 -11.347 -3.279 1.00 0.00 N ATOM 480 CA SER A 34 -7.824 -11.387 -2.125 1.00 0.00 C ATOM 481 C SER A 34 -8.944 -10.361 -2.266 1.00 0.00 C ATOM 482 O SER A 34 -9.941 -10.410 -1.544 1.00 0.00 O ATOM 483 CB SER A 34 -7.037 -11.127 -0.839 1.00 0.00 C ATOM 484 OG SER A 34 -7.824 -11.406 0.306 1.00 0.00 O ATOM 0 H SER A 34 -5.949 -11.214 -3.048 1.00 0.00 H new ATOM 0 HA SER A 34 -8.270 -12.380 -2.075 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.140 -11.746 -0.827 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.708 -10.088 -0.814 1.00 0.00 H new ATOM 0 HG SER A 34 -8.772 -11.279 0.090 1.00 0.00 H new ATOM 490 N HIS A 35 -8.772 -9.431 -3.200 1.00 0.00 N ATOM 491 CA HIS A 35 -9.768 -8.393 -3.437 1.00 0.00 C ATOM 492 C HIS A 35 -10.581 -8.696 -4.692 1.00 0.00 C ATOM 493 O HIS A 35 -11.756 -8.341 -4.782 1.00 0.00 O ATOM 494 CB HIS A 35 -9.091 -7.028 -3.571 1.00 0.00 C ATOM 495 CG HIS A 35 -8.319 -6.621 -2.354 1.00 0.00 C ATOM 496 ND1 HIS A 35 -8.888 -5.953 -1.291 1.00 0.00 N ATOM 497 CD2 HIS A 35 -7.015 -6.791 -2.035 1.00 0.00 C ATOM 498 CE1 HIS A 35 -7.967 -5.729 -0.370 1.00 0.00 C ATOM 499 NE2 HIS A 35 -6.821 -6.228 -0.798 1.00 0.00 N ATOM 0 H HIS A 35 -7.952 -9.375 -3.805 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.445 -8.372 -2.583 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.418 -7.048 -4.428 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.850 -6.274 -3.779 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -9.867 -5.675 -1.225 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.266 -7.279 -2.641 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.124 -5.224 0.572 1.00 0.00 H new ATOM 507 N GLU A 36 -9.947 -9.353 -5.658 1.00 0.00 N ATOM 508 CA GLU A 36 -10.612 -9.702 -6.908 1.00 0.00 C ATOM 509 C GLU A 36 -11.666 -10.781 -6.681 1.00 0.00 C ATOM 510 O GLU A 36 -12.584 -10.947 -7.484 1.00 0.00 O ATOM 511 CB GLU A 36 -9.589 -10.182 -7.939 1.00 0.00 C ATOM 512 CG GLU A 36 -9.250 -11.658 -7.819 1.00 0.00 C ATOM 513 CD GLU A 36 -8.531 -12.193 -9.042 1.00 0.00 C ATOM 514 OE1 GLU A 36 -7.926 -11.384 -9.776 1.00 0.00 O ATOM 515 OE2 GLU A 36 -8.574 -13.421 -9.266 1.00 0.00 O ATOM 0 H GLU A 36 -8.974 -9.654 -5.599 1.00 0.00 H new ATOM 0 HA GLU A 36 -11.108 -8.808 -7.287 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.975 -9.987 -8.939 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.675 -9.598 -7.831 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.626 -11.813 -6.939 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -10.167 -12.226 -7.664 1.00 0.00 H new