USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 225 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 14 THR OG1 : rot 51:sc= 0.185! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS :FLIP no HD1:sc= -5.35! C(o=-7.7!,f=-5.3!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 165:sc= -0.0223 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -1.22 F(o=-2.3!,f=-1.2) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -4.754 8.317 -10.903 1.00 0.00 N ATOM 60 CA GLY A 7 -4.219 7.112 -10.291 1.00 0.00 C ATOM 61 C GLY A 7 -5.344 6.209 -9.782 1.00 0.00 C ATOM 62 O GLY A 7 -6.439 6.683 -9.484 1.00 0.00 O ATOM 0 HA2 GLY A 7 -3.613 6.570 -11.017 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.562 7.381 -9.464 1.00 0.00 H new ATOM 66 N ARG A 8 -5.035 4.923 -9.697 1.00 0.00 N ATOM 67 CA ARG A 8 -6.006 3.949 -9.230 1.00 0.00 C ATOM 68 C ARG A 8 -5.378 3.040 -8.172 1.00 0.00 C ATOM 69 O ARG A 8 -4.636 2.117 -8.503 1.00 0.00 O ATOM 70 CB ARG A 8 -6.528 3.093 -10.385 1.00 0.00 C ATOM 71 CG ARG A 8 -6.340 3.807 -11.725 1.00 0.00 C ATOM 72 CD ARG A 8 -7.282 5.006 -11.844 1.00 0.00 C ATOM 73 NE ARG A 8 -8.005 4.957 -13.134 1.00 0.00 N ATOM 74 CZ ARG A 8 -7.407 5.007 -14.332 1.00 0.00 C ATOM 75 NH1 ARG A 8 -6.074 5.109 -14.412 1.00 0.00 N ATOM 76 NH2 ARG A 8 -8.143 4.956 -15.451 1.00 0.00 N ATOM 0 H ARG A 8 -4.125 4.533 -9.944 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.842 4.496 -8.794 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.003 2.138 -10.401 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.584 2.873 -10.231 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.307 4.141 -11.822 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.528 3.110 -12.542 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.994 5.003 -11.019 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.714 5.933 -11.771 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.022 4.880 -13.110 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.514 5.149 -13.561 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.619 5.147 -15.324 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.158 4.879 -15.391 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.688 4.994 -16.363 1.00 0.00 H new ATOM 90 N TRP A 9 -5.700 3.331 -6.920 1.00 0.00 N ATOM 91 CA TRP A 9 -5.177 2.551 -5.812 1.00 0.00 C ATOM 92 C TRP A 9 -6.318 2.312 -4.822 1.00 0.00 C ATOM 93 O TRP A 9 -7.327 3.015 -4.850 1.00 0.00 O ATOM 94 CB TRP A 9 -3.969 3.243 -5.176 1.00 0.00 C ATOM 95 CG TRP A 9 -2.847 3.568 -6.163 1.00 0.00 C ATOM 96 CD1 TRP A 9 -2.900 4.362 -7.242 1.00 0.00 C ATOM 97 CD2 TRP A 9 -1.492 3.071 -6.119 1.00 0.00 C ATOM 98 NE1 TRP A 9 -1.685 4.413 -7.893 1.00 0.00 N ATOM 99 CE2 TRP A 9 -0.801 3.603 -7.189 1.00 0.00 C ATOM 100 CE3 TRP A 9 -0.872 2.201 -5.206 1.00 0.00 C ATOM 101 CZ2 TRP A 9 0.546 3.325 -7.446 1.00 0.00 C ATOM 102 CZ3 TRP A 9 0.476 1.933 -5.477 1.00 0.00 C ATOM 103 CH2 TRP A 9 1.185 2.461 -6.549 1.00 0.00 C ATOM 0 H TRP A 9 -6.317 4.097 -6.649 1.00 0.00 H new ATOM 0 HA TRP A 9 -4.810 1.585 -6.160 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -4.301 4.167 -4.702 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.571 2.605 -4.387 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.783 4.895 -7.561 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.474 4.947 -8.736 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.393 1.773 -4.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 1.065 3.754 -8.291 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 1.001 1.270 -4.806 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.225 2.206 -6.690 1.00 0.00 H new ATOM 114 N VAL A 10 -6.121 1.317 -3.969 1.00 0.00 N ATOM 115 CA VAL A 10 -7.121 0.976 -2.972 1.00 0.00 C ATOM 116 C VAL A 10 -6.424 0.621 -1.657 1.00 0.00 C ATOM 117 O VAL A 10 -5.491 -0.181 -1.642 1.00 0.00 O ATOM 118 CB VAL A 10 -8.020 -0.147 -3.495 1.00 0.00 C ATOM 119 CG1 VAL A 10 -9.102 0.405 -4.424 1.00 0.00 C ATOM 120 CG2 VAL A 10 -7.194 -1.228 -4.195 1.00 0.00 C ATOM 0 H VAL A 10 -5.283 0.736 -3.948 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.770 1.829 -2.775 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.516 -0.606 -2.640 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.727 -0.413 -4.782 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.718 1.121 -3.880 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.633 0.902 -5.274 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -7.856 -2.014 -4.557 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.658 -0.789 -5.036 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.478 -1.652 -3.491 1.00 0.00 H new ATOM 130 N GLU A 11 -6.904 1.234 -0.585 1.00 0.00 N ATOM 131 CA GLU A 11 -6.339 0.993 0.731 1.00 0.00 C ATOM 132 C GLU A 11 -6.968 -0.253 1.359 1.00 0.00 C ATOM 133 O GLU A 11 -8.159 -0.264 1.665 1.00 0.00 O ATOM 134 CB GLU A 11 -6.518 2.213 1.637 1.00 0.00 C ATOM 135 CG GLU A 11 -5.877 1.978 3.006 1.00 0.00 C ATOM 136 CD GLU A 11 -6.217 3.115 3.973 1.00 0.00 C ATOM 137 OE1 GLU A 11 -7.399 3.184 4.374 1.00 0.00 O ATOM 138 OE2 GLU A 11 -5.287 3.888 4.288 1.00 0.00 O ATOM 0 H GLU A 11 -7.678 1.898 -0.601 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.269 0.819 0.619 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.070 3.088 1.167 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.580 2.426 1.760 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.225 1.030 3.417 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.795 1.900 2.897 1.00 0.00 H new ATOM 145 N GLY A 12 -6.139 -1.272 1.531 1.00 0.00 N ATOM 146 CA GLY A 12 -6.599 -2.520 2.116 1.00 0.00 C ATOM 147 C GLY A 12 -5.789 -2.870 3.367 1.00 0.00 C ATOM 148 O GLY A 12 -5.256 -1.985 4.033 1.00 0.00 O ATOM 0 H GLY A 12 -5.152 -1.259 1.276 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.655 -2.438 2.373 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.511 -3.323 1.384 1.00 0.00 H new ATOM 152 N ILE A 13 -5.723 -4.163 3.647 1.00 0.00 N ATOM 153 CA ILE A 13 -4.988 -4.641 4.805 1.00 0.00 C ATOM 154 C ILE A 13 -4.357 -5.997 4.479 1.00 0.00 C ATOM 155 O ILE A 13 -4.886 -6.752 3.665 1.00 0.00 O ATOM 156 CB ILE A 13 -5.890 -4.664 6.041 1.00 0.00 C ATOM 157 CG1 ILE A 13 -6.336 -3.250 6.420 1.00 0.00 C ATOM 158 CG2 ILE A 13 -5.206 -5.381 7.206 1.00 0.00 C ATOM 159 CD1 ILE A 13 -5.159 -2.426 6.943 1.00 0.00 C ATOM 0 H ILE A 13 -6.167 -4.895 3.092 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.173 -3.959 5.047 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.789 -5.231 5.798 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.772 -2.757 5.551 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -7.115 -3.302 7.181 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.869 -5.383 8.071 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.981 -6.408 6.919 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.281 -4.864 7.459 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.503 -1.426 7.205 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.741 -2.909 7.826 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.393 -2.355 6.171 1.00 0.00 H new ATOM 171 N THR A 14 -3.236 -6.264 5.132 1.00 0.00 N ATOM 172 CA THR A 14 -2.527 -7.515 4.922 1.00 0.00 C ATOM 173 C THR A 14 -2.236 -8.194 6.262 1.00 0.00 C ATOM 174 O THR A 14 -2.781 -7.801 7.292 1.00 0.00 O ATOM 175 CB THR A 14 -1.268 -7.214 4.107 1.00 0.00 C ATOM 176 OG1 THR A 14 -0.661 -8.490 3.922 1.00 0.00 O ATOM 177 CG2 THR A 14 -0.230 -6.421 4.904 1.00 0.00 C ATOM 0 H THR A 14 -2.801 -5.635 5.807 1.00 0.00 H new ATOM 0 HA THR A 14 -3.134 -8.224 4.359 1.00 0.00 H new ATOM 0 HB THR A 14 -1.541 -6.657 3.211 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.325 -9.121 3.574 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.643 -6.234 4.279 1.00 0.00 H new ATOM 0 HG22 THR A 14 -0.661 -5.471 5.218 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.068 -6.993 5.783 1.00 0.00 H new ATOM 185 N SER A 15 -1.379 -9.202 6.204 1.00 0.00 N ATOM 186 CA SER A 15 -1.009 -9.940 7.399 1.00 0.00 C ATOM 187 C SER A 15 -0.866 -8.981 8.583 1.00 0.00 C ATOM 188 O SER A 15 -0.324 -7.887 8.438 1.00 0.00 O ATOM 189 CB SER A 15 0.292 -10.718 7.187 1.00 0.00 C ATOM 190 OG SER A 15 0.324 -11.923 7.947 1.00 0.00 O ATOM 0 H SER A 15 -0.930 -9.525 5.347 1.00 0.00 H new ATOM 0 HA SER A 15 -1.799 -10.659 7.614 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.405 -10.954 6.129 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.139 -10.091 7.466 1.00 0.00 H new ATOM 0 HG SER A 15 1.169 -12.391 7.783 1.00 0.00 H new ATOM 196 N GLU A 16 -1.362 -9.427 9.728 1.00 0.00 N ATOM 197 CA GLU A 16 -1.297 -8.622 10.936 1.00 0.00 C ATOM 198 C GLU A 16 -2.378 -7.539 10.911 1.00 0.00 C ATOM 199 O GLU A 16 -3.311 -7.570 11.712 1.00 0.00 O ATOM 200 CB GLU A 16 0.092 -8.006 11.109 1.00 0.00 C ATOM 201 CG GLU A 16 0.680 -8.355 12.478 1.00 0.00 C ATOM 202 CD GLU A 16 2.210 -8.361 12.433 1.00 0.00 C ATOM 203 OE1 GLU A 16 2.752 -9.195 11.676 1.00 0.00 O ATOM 204 OE2 GLU A 16 2.802 -7.530 13.155 1.00 0.00 O ATOM 0 H GLU A 16 -1.811 -10.336 9.845 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.480 -9.271 11.792 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.754 -8.367 10.322 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.029 -6.923 11.001 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.337 -7.633 13.220 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.318 -9.333 12.794 1.00 0.00 H new ATOM 211 N GLY A 17 -2.217 -6.608 9.983 1.00 0.00 N ATOM 212 CA GLY A 17 -3.167 -5.518 9.843 1.00 0.00 C ATOM 213 C GLY A 17 -2.481 -4.256 9.316 1.00 0.00 C ATOM 214 O GLY A 17 -2.726 -3.158 9.813 1.00 0.00 O ATOM 0 H GLY A 17 -1.442 -6.586 9.320 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.966 -5.813 9.163 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.630 -5.309 10.807 1.00 0.00 H new ATOM 218 N TYR A 18 -1.634 -4.455 8.316 1.00 0.00 N ATOM 219 CA TYR A 18 -0.911 -3.347 7.717 1.00 0.00 C ATOM 220 C TYR A 18 -1.729 -2.700 6.597 1.00 0.00 C ATOM 221 O TYR A 18 -2.156 -3.378 5.664 1.00 0.00 O ATOM 222 CB TYR A 18 0.363 -3.949 7.119 1.00 0.00 C ATOM 223 CG TYR A 18 1.546 -3.990 8.089 1.00 0.00 C ATOM 224 CD1 TYR A 18 1.391 -4.543 9.344 1.00 0.00 C ATOM 225 CD2 TYR A 18 2.768 -3.474 7.708 1.00 0.00 C ATOM 226 CE1 TYR A 18 2.504 -4.581 10.256 1.00 0.00 C ATOM 227 CE2 TYR A 18 3.881 -3.512 8.621 1.00 0.00 C ATOM 228 CZ TYR A 18 3.694 -4.064 9.849 1.00 0.00 C ATOM 229 OH TYR A 18 4.746 -4.100 10.711 1.00 0.00 O ATOM 0 H TYR A 18 -1.433 -5.367 7.906 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.701 -2.578 8.461 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.149 -4.963 6.780 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.647 -3.372 6.239 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.435 -4.947 9.642 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.889 -3.042 6.726 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.396 -5.010 11.241 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.843 -3.111 8.336 1.00 0.00 H new ATOM 0 HH TYR A 18 5.531 -3.697 10.286 1.00 0.00 H new ATOM 239 N HIS A 19 -1.921 -1.396 6.726 1.00 0.00 N ATOM 240 CA HIS A 19 -2.680 -0.650 5.737 1.00 0.00 C ATOM 241 C HIS A 19 -1.791 -0.346 4.530 1.00 0.00 C ATOM 242 O HIS A 19 -1.024 0.616 4.546 1.00 0.00 O ATOM 243 CB HIS A 19 -3.290 0.610 6.357 1.00 0.00 C ATOM 244 CG HIS A 19 -4.077 0.354 7.620 1.00 0.00 C ATOM 245 ND1 HIS A 19 -3.861 -0.522 8.643 1.00 0.00 N flip ATOM 246 CD2 HIS A 19 -5.236 1.043 7.934 1.00 0.00 C flip ATOM 247 CE1 HIS A 19 -4.833 -0.375 9.534 1.00 0.00 C flip ATOM 248 NE2 HIS A 19 -5.687 0.594 9.096 1.00 0.00 N flip ATOM 0 H HIS A 19 -1.564 -0.837 7.501 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.517 -1.253 5.385 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.491 1.318 6.576 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.943 1.084 5.624 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.694 1.815 7.334 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -4.932 -0.931 10.455 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.526 0.916 9.578 1.00 0.00 H new ATOM 256 N TYR A 20 -1.923 -1.183 3.512 1.00 0.00 N ATOM 257 CA TYR A 20 -1.140 -1.016 2.299 1.00 0.00 C ATOM 258 C TYR A 20 -2.021 -0.546 1.140 1.00 0.00 C ATOM 259 O TYR A 20 -3.247 -0.586 1.230 1.00 0.00 O ATOM 260 CB TYR A 20 -0.576 -2.399 1.968 1.00 0.00 C ATOM 261 CG TYR A 20 -1.612 -3.376 1.408 1.00 0.00 C ATOM 262 CD1 TYR A 20 -2.140 -3.176 0.149 1.00 0.00 C ATOM 263 CD2 TYR A 20 -2.019 -4.458 2.163 1.00 0.00 C ATOM 264 CE1 TYR A 20 -3.115 -4.096 -0.378 1.00 0.00 C ATOM 265 CE2 TYR A 20 -2.994 -5.377 1.637 1.00 0.00 C ATOM 266 CZ TYR A 20 -3.494 -5.151 0.392 1.00 0.00 C ATOM 267 OH TYR A 20 -4.415 -6.019 -0.105 1.00 0.00 O ATOM 0 H TYR A 20 -2.561 -1.979 3.502 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.358 -0.270 2.445 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.231 -2.287 1.244 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.138 -2.827 2.870 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.822 -2.329 -0.441 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.606 -4.615 3.148 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.535 -3.951 -1.362 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.321 -6.227 2.218 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.589 -6.724 0.553 1.00 0.00 H new ATOM 277 N TYR A 21 -1.361 -0.112 0.076 1.00 0.00 N ATOM 278 CA TYR A 21 -2.068 0.365 -1.100 1.00 0.00 C ATOM 279 C TYR A 21 -1.721 -0.480 -2.328 1.00 0.00 C ATOM 280 O TYR A 21 -0.548 -0.660 -2.651 1.00 0.00 O ATOM 281 CB TYR A 21 -1.585 1.799 -1.330 1.00 0.00 C ATOM 282 CG TYR A 21 -1.785 2.722 -0.127 1.00 0.00 C ATOM 283 CD1 TYR A 21 -3.058 2.988 0.335 1.00 0.00 C ATOM 284 CD2 TYR A 21 -0.693 3.290 0.497 1.00 0.00 C ATOM 285 CE1 TYR A 21 -3.247 3.858 1.468 1.00 0.00 C ATOM 286 CE2 TYR A 21 -0.881 4.159 1.629 1.00 0.00 C ATOM 287 CZ TYR A 21 -2.149 4.400 2.059 1.00 0.00 C ATOM 288 OH TYR A 21 -2.327 5.221 3.128 1.00 0.00 O ATOM 0 H TYR A 21 -0.344 -0.081 0.004 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.146 0.306 -0.950 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.526 1.778 -1.587 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.113 2.216 -2.187 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.913 2.544 -0.153 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.303 3.082 0.136 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.238 4.075 1.839 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.034 4.610 2.126 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.455 5.534 3.449 1.00 0.00 H new ATOM 298 N TYR A 22 -2.764 -0.975 -2.980 1.00 0.00 N ATOM 299 CA TYR A 22 -2.584 -1.795 -4.165 1.00 0.00 C ATOM 300 C TYR A 22 -2.932 -1.012 -5.432 1.00 0.00 C ATOM 301 O TYR A 22 -3.573 0.035 -5.363 1.00 0.00 O ATOM 302 CB TYR A 22 -3.560 -2.965 -4.019 1.00 0.00 C ATOM 303 CG TYR A 22 -3.929 -3.636 -5.343 1.00 0.00 C ATOM 304 CD1 TYR A 22 -3.151 -4.662 -5.838 1.00 0.00 C ATOM 305 CD2 TYR A 22 -5.042 -3.215 -6.043 1.00 0.00 C ATOM 306 CE1 TYR A 22 -3.499 -5.294 -7.084 1.00 0.00 C ATOM 307 CE2 TYR A 22 -5.390 -3.846 -7.290 1.00 0.00 C ATOM 308 CZ TYR A 22 -4.601 -4.855 -7.749 1.00 0.00 C ATOM 309 OH TYR A 22 -4.930 -5.451 -8.926 1.00 0.00 O ATOM 0 H TYR A 22 -3.736 -0.823 -2.709 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.548 -2.122 -4.252 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.121 -3.710 -3.356 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.471 -2.607 -3.538 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.280 -4.991 -5.291 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.652 -2.412 -5.655 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.898 -6.099 -7.482 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.257 -3.526 -7.848 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.850 -5.213 -9.167 1.00 0.00 H new ATOM 319 N ASP A 23 -2.494 -1.550 -6.561 1.00 0.00 N ATOM 320 CA ASP A 23 -2.751 -0.915 -7.842 1.00 0.00 C ATOM 321 C ASP A 23 -3.580 -1.857 -8.717 1.00 0.00 C ATOM 322 O ASP A 23 -3.210 -3.013 -8.915 1.00 0.00 O ATOM 323 CB ASP A 23 -1.445 -0.612 -8.579 1.00 0.00 C ATOM 324 CG ASP A 23 -1.032 0.861 -8.585 1.00 0.00 C ATOM 325 OD1 ASP A 23 -1.950 1.708 -8.541 1.00 0.00 O ATOM 326 OD2 ASP A 23 0.193 1.106 -8.635 1.00 0.00 O ATOM 0 H ASP A 23 -1.963 -2.419 -6.615 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.284 0.017 -7.655 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.645 -1.196 -8.124 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.540 -0.951 -9.611 1.00 0.00 H new ATOM 331 N LEU A 24 -4.687 -1.328 -9.217 1.00 0.00 N ATOM 332 CA LEU A 24 -5.572 -2.107 -10.066 1.00 0.00 C ATOM 333 C LEU A 24 -5.156 -1.930 -11.528 1.00 0.00 C ATOM 334 O LEU A 24 -5.370 -2.819 -12.350 1.00 0.00 O ATOM 335 CB LEU A 24 -7.033 -1.744 -9.794 1.00 0.00 C ATOM 336 CG LEU A 24 -7.287 -0.325 -9.280 1.00 0.00 C ATOM 337 CD1 LEU A 24 -8.683 0.160 -9.676 1.00 0.00 C ATOM 338 CD2 LEU A 24 -7.056 -0.239 -7.770 1.00 0.00 C ATOM 0 H LEU A 24 -4.991 -0.369 -9.050 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.484 -3.169 -9.835 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.599 -1.882 -10.715 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.433 -2.450 -9.066 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.568 0.344 -9.754 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.838 1.171 -9.298 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.773 0.161 -10.762 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.434 -0.505 -9.250 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.243 0.780 -7.431 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.734 -0.922 -7.259 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.026 -0.513 -7.543 1.00 0.00 H new ATOM 350 N ILE A 25 -4.568 -0.776 -11.807 1.00 0.00 N ATOM 351 CA ILE A 25 -4.120 -0.470 -13.155 1.00 0.00 C ATOM 352 C ILE A 25 -3.577 -1.743 -13.808 1.00 0.00 C ATOM 353 O ILE A 25 -4.161 -2.254 -14.762 1.00 0.00 O ATOM 354 CB ILE A 25 -3.120 0.687 -13.138 1.00 0.00 C ATOM 355 CG1 ILE A 25 -3.767 1.963 -12.593 1.00 0.00 C ATOM 356 CG2 ILE A 25 -2.507 0.902 -14.523 1.00 0.00 C ATOM 357 CD1 ILE A 25 -3.307 2.242 -11.161 1.00 0.00 C ATOM 0 H ILE A 25 -4.391 -0.041 -11.122 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.956 -0.129 -13.766 1.00 0.00 H new ATOM 0 HB ILE A 25 -2.306 0.425 -12.463 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.510 2.807 -13.233 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -4.852 1.864 -12.617 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.800 1.730 -14.483 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.988 -0.004 -14.836 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.296 1.133 -15.238 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.781 3.154 -10.798 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.587 1.407 -10.519 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.224 2.365 -11.144 1.00 0.00 H new ATOM 369 N SER A 26 -2.465 -2.219 -13.267 1.00 0.00 N ATOM 370 CA SER A 26 -1.836 -3.422 -13.784 1.00 0.00 C ATOM 371 C SER A 26 -1.735 -4.476 -12.680 1.00 0.00 C ATOM 372 O SER A 26 -1.908 -5.667 -12.936 1.00 0.00 O ATOM 373 CB SER A 26 -0.450 -3.117 -14.355 1.00 0.00 C ATOM 374 OG SER A 26 -0.375 -3.392 -15.752 1.00 0.00 O ATOM 0 H SER A 26 -1.983 -1.793 -12.475 1.00 0.00 H new ATOM 0 HA SER A 26 -2.455 -3.811 -14.593 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.208 -2.069 -14.178 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.298 -3.710 -13.828 1.00 0.00 H new ATOM 0 HG SER A 26 0.525 -3.183 -16.079 1.00 0.00 H new ATOM 380 N GLY A 27 -1.454 -4.000 -11.476 1.00 0.00 N ATOM 381 CA GLY A 27 -1.328 -4.887 -10.332 1.00 0.00 C ATOM 382 C GLY A 27 -0.053 -4.584 -9.541 1.00 0.00 C ATOM 383 O GLY A 27 0.724 -5.489 -9.241 1.00 0.00 O ATOM 0 H GLY A 27 -1.310 -3.012 -11.268 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.197 -4.776 -9.684 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.313 -5.923 -10.670 1.00 0.00 H new ATOM 387 N ALA A 28 0.122 -3.309 -9.228 1.00 0.00 N ATOM 388 CA ALA A 28 1.289 -2.876 -8.479 1.00 0.00 C ATOM 389 C ALA A 28 0.919 -2.739 -7.001 1.00 0.00 C ATOM 390 O ALA A 28 -0.258 -2.783 -6.645 1.00 0.00 O ATOM 391 CB ALA A 28 1.819 -1.568 -9.071 1.00 0.00 C ATOM 0 H ALA A 28 -0.525 -2.562 -9.479 1.00 0.00 H new ATOM 0 HA ALA A 28 2.088 -3.614 -8.552 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.695 -1.243 -8.509 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.095 -1.726 -10.114 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.045 -0.802 -9.012 1.00 0.00 H new ATOM 397 N SER A 29 1.946 -2.576 -6.179 1.00 0.00 N ATOM 398 CA SER A 29 1.743 -2.432 -4.747 1.00 0.00 C ATOM 399 C SER A 29 2.864 -1.584 -4.143 1.00 0.00 C ATOM 400 O SER A 29 4.010 -1.660 -4.581 1.00 0.00 O ATOM 401 CB SER A 29 1.681 -3.798 -4.060 1.00 0.00 C ATOM 402 OG SER A 29 2.928 -4.485 -4.124 1.00 0.00 O ATOM 0 H SER A 29 2.921 -2.540 -6.477 1.00 0.00 H new ATOM 0 HA SER A 29 0.789 -1.930 -4.585 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.393 -3.666 -3.017 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.908 -4.406 -4.530 1.00 0.00 H new ATOM 0 HG SER A 29 2.848 -5.351 -3.673 1.00 0.00 H new ATOM 408 N GLN A 30 2.493 -0.795 -3.145 1.00 0.00 N ATOM 409 CA GLN A 30 3.452 0.067 -2.476 1.00 0.00 C ATOM 410 C GLN A 30 2.937 0.459 -1.090 1.00 0.00 C ATOM 411 O GLN A 30 1.733 0.615 -0.893 1.00 0.00 O ATOM 412 CB GLN A 30 3.757 1.307 -3.319 1.00 0.00 C ATOM 413 CG GLN A 30 4.257 2.456 -2.442 1.00 0.00 C ATOM 414 CD GLN A 30 5.007 3.497 -3.277 1.00 0.00 C ATOM 415 OE1 GLN A 30 4.701 4.755 -2.975 1.00 0.00 O flip ATOM 416 NE2 GLN A 30 5.809 3.178 -4.139 1.00 0.00 N flip ATOM 0 H GLN A 30 1.541 -0.735 -2.784 1.00 0.00 H new ATOM 0 HA GLN A 30 4.383 -0.486 -2.353 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.508 1.065 -4.070 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.860 1.617 -3.854 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.413 2.928 -1.939 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.914 2.066 -1.665 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.998 2.192 -4.320 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.291 3.897 -4.678 1.00 0.00 H new ATOM 425 N TRP A 31 3.874 0.607 -0.165 1.00 0.00 N ATOM 426 CA TRP A 31 3.530 0.978 1.197 1.00 0.00 C ATOM 427 C TRP A 31 3.185 2.468 1.208 1.00 0.00 C ATOM 428 O TRP A 31 2.127 2.860 1.699 1.00 0.00 O ATOM 429 CB TRP A 31 4.659 0.619 2.165 1.00 0.00 C ATOM 430 CG TRP A 31 5.188 -0.808 2.003 1.00 0.00 C ATOM 431 CD1 TRP A 31 6.453 -1.201 1.801 1.00 0.00 C ATOM 432 CD2 TRP A 31 4.409 -2.022 2.038 1.00 0.00 C ATOM 433 NE1 TRP A 31 6.546 -2.575 1.704 1.00 0.00 N ATOM 434 CE2 TRP A 31 5.263 -3.090 1.852 1.00 0.00 C ATOM 435 CE3 TRP A 31 3.028 -2.213 2.220 1.00 0.00 C ATOM 436 CZ2 TRP A 31 4.833 -4.422 1.831 1.00 0.00 C ATOM 437 CZ3 TRP A 31 2.613 -3.550 2.196 1.00 0.00 C ATOM 438 CH2 TRP A 31 3.461 -4.636 2.010 1.00 0.00 C ATOM 0 H TRP A 31 4.872 0.477 -0.332 1.00 0.00 H new ATOM 0 HA TRP A 31 2.662 0.417 1.542 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.482 1.319 2.022 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.303 0.750 3.187 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.294 -0.528 1.724 1.00 0.00 H new ATOM 0 HE1 TRP A 31 7.399 -3.113 1.552 1.00 0.00 H new ATOM 0 HE3 TRP A 31 2.341 -1.393 2.367 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 5.522 -5.240 1.685 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 1.561 -3.752 2.331 1.00 0.00 H new ATOM 0 HH2 TRP A 31 3.063 -5.640 2.004 1.00 0.00 H new ATOM 449 N GLU A 32 4.097 3.259 0.661 1.00 0.00 N ATOM 450 CA GLU A 32 3.902 4.697 0.602 1.00 0.00 C ATOM 451 C GLU A 32 2.639 5.029 -0.195 1.00 0.00 C ATOM 452 O GLU A 32 2.011 4.141 -0.769 1.00 0.00 O ATOM 453 CB GLU A 32 5.126 5.392 0.003 1.00 0.00 C ATOM 454 CG GLU A 32 6.220 5.581 1.056 1.00 0.00 C ATOM 455 CD GLU A 32 7.595 5.720 0.400 1.00 0.00 C ATOM 456 OE1 GLU A 32 7.669 6.446 -0.614 1.00 0.00 O ATOM 457 OE2 GLU A 32 8.541 5.097 0.928 1.00 0.00 O ATOM 0 H GLU A 32 4.973 2.930 0.255 1.00 0.00 H new ATOM 0 HA GLU A 32 3.775 5.069 1.619 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.514 4.802 -0.827 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.836 6.361 -0.403 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.006 6.468 1.652 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.223 4.731 1.739 1.00 0.00 H new ATOM 464 N LYS A 33 2.303 6.311 -0.205 1.00 0.00 N ATOM 465 CA LYS A 33 1.126 6.772 -0.922 1.00 0.00 C ATOM 466 C LYS A 33 1.560 7.454 -2.220 1.00 0.00 C ATOM 467 O LYS A 33 2.357 8.391 -2.197 1.00 0.00 O ATOM 468 CB LYS A 33 0.262 7.656 -0.021 1.00 0.00 C ATOM 469 CG LYS A 33 -1.210 7.584 -0.430 1.00 0.00 C ATOM 470 CD LYS A 33 -1.988 8.787 0.106 1.00 0.00 C ATOM 471 CE LYS A 33 -2.422 8.558 1.555 1.00 0.00 C ATOM 472 NZ LYS A 33 -2.081 9.732 2.390 1.00 0.00 N ATOM 0 H LYS A 33 2.826 7.045 0.272 1.00 0.00 H new ATOM 0 HA LYS A 33 0.495 5.928 -1.201 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.371 7.340 1.016 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.609 8.688 -0.078 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.288 7.551 -1.517 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.652 6.663 -0.051 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.368 9.682 0.045 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.865 8.964 -0.516 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.496 8.376 1.595 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.933 7.668 1.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.382 9.560 3.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.053 9.888 2.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.568 10.574 2.021 1.00 0.00 H new ATOM 486 N PRO A 34 1.002 6.946 -3.351 1.00 0.00 N ATOM 487 CA PRO A 34 1.322 7.496 -4.657 1.00 0.00 C ATOM 488 C PRO A 34 0.621 8.839 -4.873 1.00 0.00 C ATOM 489 O PRO A 34 -0.550 8.994 -4.530 1.00 0.00 O ATOM 490 CB PRO A 34 0.886 6.432 -5.651 1.00 0.00 C ATOM 491 CG PRO A 34 -0.081 5.532 -4.899 1.00 0.00 C ATOM 492 CD PRO A 34 0.054 5.837 -3.417 1.00 0.00 C ATOM 0 HA PRO A 34 2.383 7.717 -4.771 1.00 0.00 H new ATOM 0 HB2 PRO A 34 0.406 6.882 -6.520 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.742 5.866 -6.018 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.104 5.707 -5.233 1.00 0.00 H new ATOM 0 HG3 PRO A 34 0.143 4.483 -5.095 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -0.906 6.111 -2.980 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.420 4.970 -2.866 1.00 0.00 H new ATOM 500 N GLU A 35 1.367 9.775 -5.441 1.00 0.00 N ATOM 501 CA GLU A 35 0.832 11.099 -5.707 1.00 0.00 C ATOM 502 C GLU A 35 -0.473 10.995 -6.500 1.00 0.00 C ATOM 503 O GLU A 35 -0.451 10.854 -7.722 1.00 0.00 O ATOM 504 CB GLU A 35 1.854 11.966 -6.446 1.00 0.00 C ATOM 505 CG GLU A 35 2.287 11.307 -7.757 1.00 0.00 C ATOM 506 CD GLU A 35 2.126 12.270 -8.934 1.00 0.00 C ATOM 507 OE1 GLU A 35 2.698 13.378 -8.843 1.00 0.00 O ATOM 508 OE2 GLU A 35 1.436 11.877 -9.899 1.00 0.00 O ATOM 0 H GLU A 35 2.338 9.642 -5.724 1.00 0.00 H new ATOM 0 HA GLU A 35 0.618 11.581 -4.753 1.00 0.00 H new ATOM 0 HB2 GLU A 35 1.423 12.946 -6.652 1.00 0.00 H new ATOM 0 HB3 GLU A 35 2.725 12.128 -5.811 1.00 0.00 H new ATOM 0 HG2 GLU A 35 3.327 10.989 -7.682 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.692 10.411 -7.932 1.00 0.00 H new ATOM 515 N GLY A 36 -1.577 11.069 -5.772 1.00 0.00 N ATOM 516 CA GLY A 36 -2.889 10.985 -6.392 1.00 0.00 C ATOM 517 C GLY A 36 -3.930 10.455 -5.404 1.00 0.00 C ATOM 518 O GLY A 36 -4.988 11.057 -5.229 1.00 0.00 O ATOM 0 H GLY A 36 -1.591 11.186 -4.759 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -3.190 11.970 -6.749 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -2.842 10.331 -7.262 1.00 0.00 H new ATOM 522 N PHE A 37 -3.593 9.334 -4.783 1.00 0.00 N ATOM 523 CA PHE A 37 -4.485 8.716 -3.817 1.00 0.00 C ATOM 524 C PHE A 37 -4.991 9.744 -2.803 1.00 0.00 C ATOM 525 O PHE A 37 -6.172 9.753 -2.459 1.00 0.00 O ATOM 526 CB PHE A 37 -3.675 7.647 -3.081 1.00 0.00 C ATOM 527 CG PHE A 37 -4.532 6.613 -2.348 1.00 0.00 C ATOM 528 CD1 PHE A 37 -5.308 5.748 -3.056 1.00 0.00 C ATOM 529 CD2 PHE A 37 -4.518 6.557 -0.989 1.00 0.00 C ATOM 530 CE1 PHE A 37 -6.103 4.788 -2.376 1.00 0.00 C ATOM 531 CE2 PHE A 37 -5.314 5.597 -0.310 1.00 0.00 C ATOM 532 CZ PHE A 37 -6.089 4.733 -1.018 1.00 0.00 C ATOM 0 H PHE A 37 -2.714 8.838 -4.930 1.00 0.00 H new ATOM 0 HA PHE A 37 -5.350 8.292 -4.327 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -3.036 7.132 -3.798 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.018 8.135 -2.361 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -5.319 5.792 -4.135 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -3.902 7.243 -0.427 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.719 4.101 -2.938 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -5.304 5.553 0.769 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.694 4.003 -0.501 1.00 0.00 H new