USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=10 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 -170:sc= -0.0952 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.108 USER MOD Set 1.3: A 20 MET CE :methyl -132:sc= -0.161 (180deg=-2.74!) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -3.52! C(o=-12!,f=-14!) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -8.15! C(o=-12!,f=-13!) USER MOD Set 2.1: A 26 CYS SG : rot 180:sc= -0.41 USER MOD Set 2.2: A 27 SER OG : rot 145:sc= 1.36 USER MOD Single : A 14 GLN : amide:sc= 0.355 K(o=0.36,f=-0.45) USER MOD Single : A 16 LYS NZ :NH3+ 167:sc= 0.486 (180deg=0.354) USER MOD Single : A 21 ASN : amide:sc= -0.363 K(o=-0.36,f=-1.4!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 74:sc= 1.14 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.678 -0.464 -1.491 1.00 0.00 N ATOM 125 CA PRO A 12 8.548 -0.139 -2.915 1.00 0.00 C ATOM 126 C PRO A 12 7.128 -0.347 -3.430 1.00 0.00 C ATOM 127 O PRO A 12 6.550 0.538 -4.060 1.00 0.00 O ATOM 128 CB PRO A 12 9.510 -1.119 -3.591 1.00 0.00 C ATOM 129 CG PRO A 12 9.606 -2.268 -2.648 1.00 0.00 C ATOM 130 CD PRO A 12 9.471 -1.685 -1.269 1.00 0.00 C ATOM 0 HA PRO A 12 8.773 0.908 -3.116 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.134 -1.436 -4.564 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.486 -0.663 -3.760 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.820 -2.998 -2.841 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.558 -2.787 -2.761 1.00 0.00 H new ATOM 0 HD2 PRO A 12 8.968 -2.373 -0.589 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.443 -1.459 -0.831 1.00 0.00 H new ATOM 138 N PHE A 13 6.570 -1.522 -3.157 1.00 0.00 N ATOM 139 CA PHE A 13 5.217 -1.846 -3.593 1.00 0.00 C ATOM 140 C PHE A 13 4.239 -1.785 -2.423 1.00 0.00 C ATOM 141 O PHE A 13 4.634 -1.905 -1.264 1.00 0.00 O ATOM 142 CB PHE A 13 5.183 -3.237 -4.229 1.00 0.00 C ATOM 143 CG PHE A 13 6.074 -3.370 -5.430 1.00 0.00 C ATOM 144 CD1 PHE A 13 7.407 -3.719 -5.285 1.00 0.00 C ATOM 145 CD2 PHE A 13 5.580 -3.144 -6.704 1.00 0.00 C ATOM 146 CE1 PHE A 13 8.230 -3.842 -6.388 1.00 0.00 C ATOM 147 CE2 PHE A 13 6.398 -3.266 -7.812 1.00 0.00 C ATOM 148 CZ PHE A 13 7.725 -3.614 -7.653 1.00 0.00 C ATOM 0 H PHE A 13 7.034 -2.266 -2.636 1.00 0.00 H new ATOM 0 HA PHE A 13 4.914 -1.107 -4.335 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.479 -3.975 -3.484 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.158 -3.470 -4.519 1.00 0.00 H new ATOM 0 HD1 PHE A 13 7.808 -3.897 -4.298 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.544 -2.869 -6.834 1.00 0.00 H new ATOM 0 HE1 PHE A 13 9.267 -4.116 -6.261 1.00 0.00 H new ATOM 0 HE2 PHE A 13 6.000 -3.089 -8.800 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.367 -3.708 -8.517 1.00 0.00 H new ATOM 158 N GLN A 14 2.961 -1.597 -2.737 1.00 0.00 N ATOM 159 CA GLN A 14 1.927 -1.518 -1.712 1.00 0.00 C ATOM 160 C GLN A 14 0.575 -1.951 -2.269 1.00 0.00 C ATOM 161 O GLN A 14 0.353 -1.925 -3.480 1.00 0.00 O ATOM 162 CB GLN A 14 1.832 -0.094 -1.161 1.00 0.00 C ATOM 163 CG GLN A 14 0.762 0.076 -0.095 1.00 0.00 C ATOM 164 CD GLN A 14 0.898 1.381 0.665 1.00 0.00 C ATOM 165 OE1 GLN A 14 1.475 2.346 0.165 1.00 0.00 O ATOM 166 NE2 GLN A 14 0.364 1.416 1.881 1.00 0.00 N ATOM 0 H GLN A 14 2.617 -1.497 -3.692 1.00 0.00 H new ATOM 0 HA GLN A 14 2.201 -2.195 -0.903 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.798 0.190 -0.743 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.626 0.592 -1.983 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.222 0.033 -0.563 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.818 -0.756 0.607 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.105 0.592 2.256 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.423 2.267 2.440 1.00 0.00 H new ATOM 175 N CYS A 15 -0.327 -2.349 -1.378 1.00 0.00 N ATOM 176 CA CYS A 15 -1.657 -2.789 -1.779 1.00 0.00 C ATOM 177 C CYS A 15 -2.624 -1.610 -1.843 1.00 0.00 C ATOM 178 O CYS A 15 -2.738 -0.835 -0.893 1.00 0.00 O ATOM 179 CB CYS A 15 -2.185 -3.843 -0.803 1.00 0.00 C ATOM 180 SG CYS A 15 -3.476 -4.922 -1.501 1.00 0.00 S ATOM 0 H CYS A 15 -0.160 -2.376 -0.372 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.582 -3.229 -2.773 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.352 -4.461 -0.467 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.584 -3.340 0.078 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.005 -5.635 -0.552 1.00 0.00 H new ATOM 185 N LYS A 16 -3.318 -1.481 -2.968 1.00 0.00 N ATOM 186 CA LYS A 16 -4.276 -0.399 -3.158 1.00 0.00 C ATOM 187 C LYS A 16 -5.654 -0.796 -2.639 1.00 0.00 C ATOM 188 O LYS A 16 -6.630 -0.070 -2.826 1.00 0.00 O ATOM 189 CB LYS A 16 -4.366 -0.023 -4.638 1.00 0.00 C ATOM 190 CG LYS A 16 -3.118 0.662 -5.168 1.00 0.00 C ATOM 191 CD LYS A 16 -2.120 -0.344 -5.718 1.00 0.00 C ATOM 192 CE LYS A 16 -0.741 0.274 -5.887 1.00 0.00 C ATOM 193 NZ LYS A 16 -0.149 0.677 -4.581 1.00 0.00 N ATOM 0 H LYS A 16 -3.235 -2.114 -3.764 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.928 0.464 -2.591 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.552 -0.924 -5.223 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.222 0.635 -4.786 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.394 1.367 -5.952 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.652 1.239 -4.369 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.056 -1.200 -5.046 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.472 -0.719 -6.679 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.081 -0.440 -6.380 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.811 1.145 -6.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.862 0.886 -4.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.636 1.525 -4.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.259 -0.098 -3.896 1.00 0.00 H new ATOM 207 N GLU A 17 -5.726 -1.951 -1.985 1.00 0.00 N ATOM 208 CA GLU A 17 -6.985 -2.442 -1.439 1.00 0.00 C ATOM 209 C GLU A 17 -7.046 -2.224 0.071 1.00 0.00 C ATOM 210 O GLU A 17 -7.978 -1.603 0.582 1.00 0.00 O ATOM 211 CB GLU A 17 -7.160 -3.929 -1.757 1.00 0.00 C ATOM 212 CG GLU A 17 -6.766 -4.297 -3.178 1.00 0.00 C ATOM 213 CD GLU A 17 -7.768 -3.809 -4.206 1.00 0.00 C ATOM 214 OE1 GLU A 17 -8.935 -3.571 -3.830 1.00 0.00 O ATOM 215 OE2 GLU A 17 -7.386 -3.664 -5.386 1.00 0.00 O ATOM 0 H GLU A 17 -4.927 -2.564 -1.821 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.795 -1.880 -1.903 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.561 -4.514 -1.059 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.201 -4.207 -1.594 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.787 -3.873 -3.401 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.670 -5.380 -3.255 1.00 0.00 H new ATOM 222 N CYS A 18 -6.046 -2.740 0.778 1.00 0.00 N ATOM 223 CA CYS A 18 -5.985 -2.603 2.228 1.00 0.00 C ATOM 224 C CYS A 18 -4.760 -1.795 2.646 1.00 0.00 C ATOM 225 O CYS A 18 -4.720 -1.229 3.738 1.00 0.00 O ATOM 226 CB CYS A 18 -5.950 -3.982 2.890 1.00 0.00 C ATOM 227 SG CYS A 18 -4.564 -5.033 2.347 1.00 0.00 S ATOM 0 H CYS A 18 -5.267 -3.257 0.370 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.879 -2.072 2.556 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.892 -3.853 3.971 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.887 -4.498 2.680 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.619 -6.176 2.963 1.00 0.00 H new ATOM 232 N GLY A 19 -3.762 -1.745 1.769 1.00 0.00 N ATOM 233 CA GLY A 19 -2.551 -1.003 2.065 1.00 0.00 C ATOM 234 C GLY A 19 -1.374 -1.911 2.366 1.00 0.00 C ATOM 235 O GLY A 19 -0.275 -1.439 2.654 1.00 0.00 O ATOM 0 H GLY A 19 -3.771 -2.205 0.859 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.305 -0.363 1.218 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.729 -0.349 2.918 1.00 0.00 H new ATOM 239 N MET A 20 -1.606 -3.218 2.302 1.00 0.00 N ATOM 240 CA MET A 20 -0.556 -4.194 2.571 1.00 0.00 C ATOM 241 C MET A 20 0.675 -3.918 1.713 1.00 0.00 C ATOM 242 O MET A 20 0.569 -3.736 0.501 1.00 0.00 O ATOM 243 CB MET A 20 -1.069 -5.611 2.308 1.00 0.00 C ATOM 244 CG MET A 20 -1.735 -6.250 3.515 1.00 0.00 C ATOM 245 SD MET A 20 -0.547 -6.974 4.663 1.00 0.00 S ATOM 246 CE MET A 20 0.023 -8.383 3.716 1.00 0.00 C ATOM 0 H MET A 20 -2.511 -3.626 2.066 1.00 0.00 H new ATOM 0 HA MET A 20 -0.272 -4.107 3.620 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.781 -5.584 1.483 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.236 -6.237 1.989 1.00 0.00 H new ATOM 0 HG2 MET A 20 -2.328 -5.499 4.038 1.00 0.00 H new ATOM 0 HG3 MET A 20 -2.425 -7.023 3.177 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.003 -9.275 4.343 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.629 -8.530 2.855 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.042 -8.203 3.373 1.00 0.00 H new ATOM 256 N ASN A 21 1.840 -3.890 2.350 1.00 0.00 N ATOM 257 CA ASN A 21 3.091 -3.635 1.645 1.00 0.00 C ATOM 258 C ASN A 21 3.833 -4.939 1.365 1.00 0.00 C ATOM 259 O ASN A 21 3.723 -5.903 2.123 1.00 0.00 O ATOM 260 CB ASN A 21 3.980 -2.696 2.462 1.00 0.00 C ATOM 261 CG ASN A 21 4.058 -3.098 3.922 1.00 0.00 C ATOM 262 OD1 ASN A 21 3.948 -4.277 4.259 1.00 0.00 O ATOM 263 ND2 ASN A 21 4.249 -2.117 4.797 1.00 0.00 N ATOM 0 H ASN A 21 1.945 -4.041 3.353 1.00 0.00 H new ATOM 0 HA ASN A 21 2.852 -3.161 0.693 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.983 -2.688 2.036 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.594 -1.679 2.388 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.310 -2.327 5.793 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.335 -1.154 4.473 1.00 0.00 H new ATOM 270 N PHE A 22 4.588 -4.961 0.271 1.00 0.00 N ATOM 271 CA PHE A 22 5.347 -6.146 -0.110 1.00 0.00 C ATOM 272 C PHE A 22 6.700 -5.758 -0.700 1.00 0.00 C ATOM 273 O PHE A 22 6.808 -4.783 -1.443 1.00 0.00 O ATOM 274 CB PHE A 22 4.558 -6.981 -1.119 1.00 0.00 C ATOM 275 CG PHE A 22 3.239 -7.471 -0.591 1.00 0.00 C ATOM 276 CD1 PHE A 22 2.150 -6.619 -0.513 1.00 0.00 C ATOM 277 CD2 PHE A 22 3.090 -8.783 -0.173 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.935 -7.067 -0.028 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.878 -9.237 0.312 1.00 0.00 C ATOM 280 CZ PHE A 22 0.800 -8.377 0.386 1.00 0.00 C ATOM 0 H PHE A 22 4.690 -4.172 -0.367 1.00 0.00 H new ATOM 0 HA PHE A 22 5.518 -6.741 0.787 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.383 -6.384 -2.014 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.161 -7.838 -1.420 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.251 -5.593 -0.835 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.931 -9.459 -0.227 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.093 -6.393 0.027 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.774 -10.263 0.633 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.147 -8.729 0.767 1.00 0.00 H new ATOM 290 N SER A 23 7.729 -6.529 -0.364 1.00 0.00 N ATOM 291 CA SER A 23 9.075 -6.265 -0.857 1.00 0.00 C ATOM 292 C SER A 23 9.292 -6.914 -2.221 1.00 0.00 C ATOM 293 O SER A 23 10.390 -7.372 -2.535 1.00 0.00 O ATOM 294 CB SER A 23 10.116 -6.783 0.138 1.00 0.00 C ATOM 295 OG SER A 23 10.114 -6.011 1.327 1.00 0.00 O ATOM 0 H SER A 23 7.656 -7.342 0.248 1.00 0.00 H new ATOM 0 HA SER A 23 9.190 -5.187 -0.965 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.907 -7.826 0.377 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.106 -6.752 -0.318 1.00 0.00 H new ATOM 0 HG SER A 23 10.786 -6.363 1.947 1.00 0.00 H new ATOM 301 N TRP A 24 8.236 -6.949 -3.026 1.00 0.00 N ATOM 302 CA TRP A 24 8.310 -7.541 -4.356 1.00 0.00 C ATOM 303 C TRP A 24 7.196 -7.010 -5.251 1.00 0.00 C ATOM 304 O TRP A 24 6.370 -6.206 -4.819 1.00 0.00 O ATOM 305 CB TRP A 24 8.223 -9.066 -4.264 1.00 0.00 C ATOM 306 CG TRP A 24 8.881 -9.625 -3.039 1.00 0.00 C ATOM 307 CD1 TRP A 24 8.354 -9.685 -1.780 1.00 0.00 C ATOM 308 CD2 TRP A 24 10.190 -10.200 -2.956 1.00 0.00 C ATOM 309 NE1 TRP A 24 9.256 -10.264 -0.920 1.00 0.00 N ATOM 310 CE2 TRP A 24 10.390 -10.589 -1.617 1.00 0.00 C ATOM 311 CE3 TRP A 24 11.211 -10.426 -3.883 1.00 0.00 C ATOM 312 CZ2 TRP A 24 11.569 -11.190 -1.185 1.00 0.00 C ATOM 313 CZ3 TRP A 24 12.381 -11.022 -3.452 1.00 0.00 C ATOM 314 CH2 TRP A 24 12.552 -11.399 -2.113 1.00 0.00 C ATOM 0 H TRP A 24 7.319 -6.575 -2.781 1.00 0.00 H new ATOM 0 HA TRP A 24 9.268 -7.264 -4.796 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.175 -9.364 -4.273 1.00 0.00 H new ATOM 0 HB3 TRP A 24 8.686 -9.503 -5.148 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.373 -9.330 -1.502 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.106 -10.426 0.076 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.088 -10.140 -4.917 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 11.703 -11.481 -0.154 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 13.177 -11.200 -4.159 1.00 0.00 H new ATOM 0 HH2 TRP A 24 13.478 -11.864 -1.808 1.00 0.00 H new ATOM 325 N SER A 25 7.178 -7.464 -6.500 1.00 0.00 N ATOM 326 CA SER A 25 6.167 -7.031 -7.457 1.00 0.00 C ATOM 327 C SER A 25 5.141 -8.134 -7.700 1.00 0.00 C ATOM 328 O SER A 25 3.952 -7.863 -7.875 1.00 0.00 O ATOM 329 CB SER A 25 6.824 -6.629 -8.779 1.00 0.00 C ATOM 330 OG SER A 25 5.957 -5.819 -9.554 1.00 0.00 O ATOM 0 H SER A 25 7.853 -8.132 -6.873 1.00 0.00 H new ATOM 0 HA SER A 25 5.652 -6.166 -7.038 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.749 -6.089 -8.579 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.092 -7.523 -9.342 1.00 0.00 H new ATOM 0 HG SER A 25 5.917 -4.919 -9.167 1.00 0.00 H new ATOM 336 N CYS A 26 5.610 -9.377 -7.710 1.00 0.00 N ATOM 337 CA CYS A 26 4.734 -10.522 -7.933 1.00 0.00 C ATOM 338 C CYS A 26 4.009 -10.910 -6.648 1.00 0.00 C ATOM 339 O CYS A 26 2.798 -11.129 -6.649 1.00 0.00 O ATOM 340 CB CYS A 26 5.540 -11.711 -8.457 1.00 0.00 C ATOM 341 SG CYS A 26 6.924 -12.190 -7.397 1.00 0.00 S ATOM 0 H CYS A 26 6.591 -9.618 -7.566 1.00 0.00 H new ATOM 0 HA CYS A 26 3.990 -10.240 -8.678 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.873 -12.565 -8.573 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.923 -11.468 -9.448 1.00 0.00 H new ATOM 0 HG CYS A 26 7.543 -13.205 -7.923 1.00 0.00 H new ATOM 347 N SER A 27 4.759 -10.995 -5.554 1.00 0.00 N ATOM 348 CA SER A 27 4.189 -11.362 -4.263 1.00 0.00 C ATOM 349 C SER A 27 2.864 -10.643 -4.030 1.00 0.00 C ATOM 350 O SER A 27 1.820 -11.276 -3.864 1.00 0.00 O ATOM 351 CB SER A 27 5.168 -11.029 -3.136 1.00 0.00 C ATOM 352 OG SER A 27 6.408 -11.687 -3.327 1.00 0.00 O ATOM 0 H SER A 27 5.763 -10.815 -5.536 1.00 0.00 H new ATOM 0 HA SER A 27 4.004 -12.436 -4.268 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.327 -9.951 -3.095 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.739 -11.325 -2.178 1.00 0.00 H new ATOM 0 HG SER A 27 7.136 -11.113 -3.009 1.00 0.00 H new ATOM 358 N LEU A 28 2.912 -9.315 -4.020 1.00 0.00 N ATOM 359 CA LEU A 28 1.716 -8.507 -3.808 1.00 0.00 C ATOM 360 C LEU A 28 0.533 -9.070 -4.589 1.00 0.00 C ATOM 361 O LEU A 28 -0.569 -9.203 -4.057 1.00 0.00 O ATOM 362 CB LEU A 28 1.975 -7.059 -4.225 1.00 0.00 C ATOM 363 CG LEU A 28 0.737 -6.173 -4.377 1.00 0.00 C ATOM 364 CD1 LEU A 28 -0.083 -6.177 -3.097 1.00 0.00 C ATOM 365 CD2 LEU A 28 1.140 -4.754 -4.751 1.00 0.00 C ATOM 0 H LEU A 28 3.767 -8.775 -4.156 1.00 0.00 H new ATOM 0 HA LEU A 28 1.472 -8.534 -2.746 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.636 -6.602 -3.488 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.511 -7.065 -5.174 1.00 0.00 H new ATOM 0 HG LEU A 28 0.120 -6.578 -5.180 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.959 -5.541 -3.224 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.402 -7.195 -2.873 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.524 -5.798 -2.275 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.247 -4.138 -4.855 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.778 -4.339 -3.971 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.684 -4.767 -5.696 1.00 0.00 H new ATOM 377 N PHE A 29 0.770 -9.402 -5.854 1.00 0.00 N ATOM 378 CA PHE A 29 -0.276 -9.952 -6.709 1.00 0.00 C ATOM 379 C PHE A 29 -0.987 -11.113 -6.019 1.00 0.00 C ATOM 380 O PHE A 29 -2.214 -11.206 -6.041 1.00 0.00 O ATOM 381 CB PHE A 29 0.318 -10.420 -8.039 1.00 0.00 C ATOM 382 CG PHE A 29 -0.702 -10.564 -9.133 1.00 0.00 C ATOM 383 CD1 PHE A 29 -1.250 -9.445 -9.738 1.00 0.00 C ATOM 384 CD2 PHE A 29 -1.113 -11.818 -9.554 1.00 0.00 C ATOM 385 CE1 PHE A 29 -2.189 -9.574 -10.745 1.00 0.00 C ATOM 386 CE2 PHE A 29 -2.051 -11.953 -10.560 1.00 0.00 C ATOM 387 CZ PHE A 29 -2.590 -10.830 -11.156 1.00 0.00 C ATOM 0 H PHE A 29 1.677 -9.300 -6.310 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.006 -9.165 -6.902 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.082 -9.710 -8.356 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.816 -11.378 -7.889 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.940 -8.461 -9.420 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.696 -12.700 -9.091 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.608 -8.694 -11.209 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.362 -12.936 -10.880 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.324 -10.934 -11.942 1.00 0.00 H new ATOM 397 N LYS A 30 -0.206 -11.997 -5.408 1.00 0.00 N ATOM 398 CA LYS A 30 -0.759 -13.153 -4.711 1.00 0.00 C ATOM 399 C LYS A 30 -1.708 -12.716 -3.600 1.00 0.00 C ATOM 400 O LYS A 30 -2.604 -13.463 -3.206 1.00 0.00 O ATOM 401 CB LYS A 30 0.368 -14.008 -4.127 1.00 0.00 C ATOM 402 CG LYS A 30 -0.020 -15.461 -3.913 1.00 0.00 C ATOM 403 CD LYS A 30 1.072 -16.228 -3.186 1.00 0.00 C ATOM 404 CE LYS A 30 2.096 -16.795 -4.156 1.00 0.00 C ATOM 405 NZ LYS A 30 1.680 -18.122 -4.690 1.00 0.00 N ATOM 0 H LYS A 30 0.812 -11.935 -5.381 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.321 -13.746 -5.432 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.229 -13.965 -4.794 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.681 -13.580 -3.175 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.945 -15.511 -3.339 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.217 -15.932 -4.876 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.569 -15.568 -2.475 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.626 -17.039 -2.610 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.237 -16.099 -4.983 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.058 -16.892 -3.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.405 -18.474 -5.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.570 -18.794 -3.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.774 -18.026 -5.192 1.00 0.00 H new ATOM 419 N HIS A 31 -1.507 -11.501 -3.100 1.00 0.00 N ATOM 420 CA HIS A 31 -2.347 -10.964 -2.036 1.00 0.00 C ATOM 421 C HIS A 31 -3.501 -10.149 -2.613 1.00 0.00 C ATOM 422 O HIS A 31 -4.605 -10.145 -2.067 1.00 0.00 O ATOM 423 CB HIS A 31 -1.516 -10.094 -1.091 1.00 0.00 C ATOM 424 CG HIS A 31 -2.342 -9.304 -0.123 1.00 0.00 C ATOM 425 ND1 HIS A 31 -2.447 -9.624 1.214 1.00 0.00 N ATOM 426 CD2 HIS A 31 -3.102 -8.199 -0.305 1.00 0.00 C ATOM 427 CE1 HIS A 31 -3.238 -8.752 1.812 1.00 0.00 C ATOM 428 NE2 HIS A 31 -3.649 -7.876 0.913 1.00 0.00 N ATOM 0 H HIS A 31 -0.770 -10.870 -3.415 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.762 -11.803 -1.476 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.828 -10.731 -0.534 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.908 -9.408 -1.682 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.251 -7.670 -1.235 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.504 -8.755 2.859 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.271 -7.088 1.094 1.00 0.00 H new ATOM 436 N LEU A 32 -3.238 -9.461 -3.718 1.00 0.00 N ATOM 437 CA LEU A 32 -4.254 -8.642 -4.370 1.00 0.00 C ATOM 438 C LEU A 32 -5.483 -9.475 -4.718 1.00 0.00 C ATOM 439 O LEU A 32 -6.613 -8.990 -4.653 1.00 0.00 O ATOM 440 CB LEU A 32 -3.684 -7.998 -5.635 1.00 0.00 C ATOM 441 CG LEU A 32 -2.942 -6.676 -5.439 1.00 0.00 C ATOM 442 CD1 LEU A 32 -2.216 -6.278 -6.715 1.00 0.00 C ATOM 443 CD2 LEU A 32 -3.906 -5.581 -5.008 1.00 0.00 C ATOM 0 H LEU A 32 -2.330 -9.454 -4.182 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.555 -7.858 -3.675 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.003 -8.708 -6.105 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.503 -7.832 -6.335 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.202 -6.811 -4.650 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.693 -5.335 -6.557 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.496 -7.052 -6.980 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.938 -6.162 -7.523 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.360 -4.647 -4.873 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.670 -5.447 -5.774 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.380 -5.863 -4.068 1.00 0.00 H new ATOM 455 N ARG A 33 -5.255 -10.732 -5.086 1.00 0.00 N ATOM 456 CA ARG A 33 -6.344 -11.632 -5.444 1.00 0.00 C ATOM 457 C ARG A 33 -7.403 -11.669 -4.345 1.00 0.00 C ATOM 458 O ARG A 33 -8.546 -12.058 -4.584 1.00 0.00 O ATOM 459 CB ARG A 33 -5.807 -13.042 -5.696 1.00 0.00 C ATOM 460 CG ARG A 33 -5.144 -13.668 -4.480 1.00 0.00 C ATOM 461 CD ARG A 33 -6.146 -14.443 -3.637 1.00 0.00 C ATOM 462 NE ARG A 33 -5.743 -14.513 -2.235 1.00 0.00 N ATOM 463 CZ ARG A 33 -6.170 -15.449 -1.394 1.00 0.00 C ATOM 464 NH1 ARG A 33 -7.008 -16.388 -1.812 1.00 0.00 N ATOM 465 NH2 ARG A 33 -5.758 -15.446 -0.133 1.00 0.00 N ATOM 0 H ARG A 33 -4.326 -11.150 -5.144 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.806 -11.257 -6.358 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.628 -13.681 -6.021 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.087 -13.007 -6.514 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.345 -14.335 -4.803 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.683 -12.888 -3.874 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.125 -13.969 -3.710 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.251 -15.452 -4.035 1.00 0.00 H new ATOM 0 HE ARG A 33 -5.099 -13.805 -1.882 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.326 -16.393 -2.781 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.334 -17.105 -1.164 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.113 -14.725 0.191 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.086 -16.165 0.512 1.00 0.00 H new ATOM 479 N SER A 34 -7.013 -11.263 -3.141 1.00 0.00 N ATOM 480 CA SER A 34 -7.927 -11.253 -2.005 1.00 0.00 C ATOM 481 C SER A 34 -8.962 -10.142 -2.149 1.00 0.00 C ATOM 482 O SER A 34 -9.844 -9.986 -1.304 1.00 0.00 O ATOM 483 CB SER A 34 -7.149 -11.075 -0.700 1.00 0.00 C ATOM 484 OG SER A 34 -7.809 -11.714 0.379 1.00 0.00 O ATOM 0 H SER A 34 -6.071 -10.937 -2.927 1.00 0.00 H new ATOM 0 HA SER A 34 -8.449 -12.210 -1.982 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.146 -11.487 -0.812 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.035 -10.013 -0.483 1.00 0.00 H new ATOM 0 HG SER A 34 -7.291 -11.587 1.201 1.00 0.00 H new ATOM 490 N HIS A 35 -8.847 -9.371 -3.226 1.00 0.00 N ATOM 491 CA HIS A 35 -9.773 -8.274 -3.483 1.00 0.00 C ATOM 492 C HIS A 35 -10.366 -8.380 -4.885 1.00 0.00 C ATOM 493 O HIS A 35 -11.447 -7.857 -5.152 1.00 0.00 O ATOM 494 CB HIS A 35 -9.062 -6.930 -3.318 1.00 0.00 C ATOM 495 CG HIS A 35 -8.301 -6.808 -2.034 1.00 0.00 C ATOM 496 ND1 HIS A 35 -8.855 -6.307 -0.875 1.00 0.00 N ATOM 497 CD2 HIS A 35 -7.021 -7.128 -1.730 1.00 0.00 C ATOM 498 CE1 HIS A 35 -7.949 -6.322 0.086 1.00 0.00 C ATOM 499 NE2 HIS A 35 -6.828 -6.816 -0.407 1.00 0.00 N ATOM 0 H HIS A 35 -8.122 -9.486 -3.934 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.585 -8.339 -2.759 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.376 -6.787 -4.152 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.800 -6.129 -3.371 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -9.815 -5.976 -0.775 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.289 -7.550 -2.403 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.099 -5.987 1.102 1.00 0.00 H new ATOM 507 N GLU A 36 -9.651 -9.061 -5.775 1.00 0.00 N ATOM 508 CA GLU A 36 -10.107 -9.234 -7.149 1.00 0.00 C ATOM 509 C GLU A 36 -11.214 -10.282 -7.227 1.00 0.00 C ATOM 510 O GLU A 36 -12.253 -10.057 -7.848 1.00 0.00 O ATOM 511 CB GLU A 36 -8.940 -9.641 -8.050 1.00 0.00 C ATOM 512 CG GLU A 36 -7.620 -8.993 -7.667 1.00 0.00 C ATOM 513 CD GLU A 36 -7.713 -7.481 -7.587 1.00 0.00 C ATOM 514 OE1 GLU A 36 -8.506 -6.979 -6.763 1.00 0.00 O ATOM 515 OE2 GLU A 36 -6.995 -6.801 -8.349 1.00 0.00 O ATOM 0 H GLU A 36 -8.754 -9.502 -5.569 1.00 0.00 H new ATOM 0 HA GLU A 36 -10.508 -8.281 -7.494 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.826 -10.725 -8.016 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -9.179 -9.378 -9.080 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.294 -9.385 -6.704 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.859 -9.268 -8.397 1.00 0.00 H new