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 150:sc= -1.06 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= -5.13! C(o=-8!,f=-5.1!) 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= -0.0183 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= -1.81! C(o=-2.6!,f=-1.8!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -4.683 8.347 -10.848 1.00 0.00 N ATOM 60 CA GLY A 7 -4.157 7.147 -10.219 1.00 0.00 C ATOM 61 C GLY A 7 -5.290 6.237 -9.741 1.00 0.00 C ATOM 62 O GLY A 7 -6.391 6.705 -9.460 1.00 0.00 O ATOM 0 HA2 GLY A 7 -3.527 6.608 -10.926 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.525 7.422 -9.374 1.00 0.00 H new ATOM 66 N ARG A 8 -4.979 4.951 -9.664 1.00 0.00 N ATOM 67 CA ARG A 8 -5.958 3.970 -9.226 1.00 0.00 C ATOM 68 C ARG A 8 -5.347 3.048 -8.168 1.00 0.00 C ATOM 69 O ARG A 8 -4.606 2.123 -8.498 1.00 0.00 O ATOM 70 CB ARG A 8 -6.457 3.127 -10.401 1.00 0.00 C ATOM 71 CG ARG A 8 -6.261 3.864 -11.727 1.00 0.00 C ATOM 72 CD ARG A 8 -7.207 5.062 -11.833 1.00 0.00 C ATOM 73 NE ARG A 8 -7.952 5.008 -13.110 1.00 0.00 N ATOM 74 CZ ARG A 8 -8.603 6.050 -13.645 1.00 0.00 C ATOM 75 NH1 ARG A 8 -8.605 7.234 -13.016 1.00 0.00 N ATOM 76 NH2 ARG A 8 -9.252 5.909 -14.809 1.00 0.00 N ATOM 0 H ARG A 8 -4.064 4.566 -9.897 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.802 4.511 -8.798 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.921 2.178 -10.426 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.513 2.894 -10.263 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.228 4.203 -11.810 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.440 3.180 -12.557 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.904 5.060 -10.995 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.639 5.990 -11.773 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.971 4.122 -13.615 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.111 7.342 -12.130 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.101 8.027 -13.423 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.251 5.008 -15.288 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.747 6.702 -15.216 1.00 0.00 H new ATOM 90 N TRP A 9 -5.681 3.332 -6.918 1.00 0.00 N ATOM 91 CA TRP A 9 -5.175 2.540 -5.810 1.00 0.00 C ATOM 92 C TRP A 9 -6.324 2.319 -4.823 1.00 0.00 C ATOM 93 O TRP A 9 -7.325 3.032 -4.862 1.00 0.00 O ATOM 94 CB TRP A 9 -3.957 3.208 -5.169 1.00 0.00 C ATOM 95 CG TRP A 9 -2.823 3.508 -6.152 1.00 0.00 C ATOM 96 CD1 TRP A 9 -2.853 4.308 -7.227 1.00 0.00 C ATOM 97 CD2 TRP A 9 -1.482 2.976 -6.106 1.00 0.00 C ATOM 98 NE1 TRP A 9 -1.635 4.330 -7.875 1.00 0.00 N ATOM 99 CE2 TRP A 9 -0.775 3.495 -7.171 1.00 0.00 C ATOM 100 CE3 TRP A 9 -0.887 2.086 -5.195 1.00 0.00 C ATOM 101 CZ2 TRP A 9 0.566 3.183 -7.425 1.00 0.00 C ATOM 102 CZ3 TRP A 9 0.453 1.785 -5.462 1.00 0.00 C ATOM 103 CH2 TRP A 9 1.180 2.298 -6.530 1.00 0.00 C ATOM 0 H TRP A 9 -6.296 4.100 -6.648 1.00 0.00 H new ATOM 0 HA TRP A 9 -4.824 1.569 -6.159 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -4.272 4.139 -4.698 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.576 2.563 -4.377 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.721 4.865 -7.546 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.408 4.861 -8.716 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.422 1.668 -4.355 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 1.098 3.602 -8.266 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 0.958 1.106 -4.791 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.213 2.015 -6.669 1.00 0.00 H new ATOM 114 N VAL A 10 -6.140 1.329 -3.962 1.00 0.00 N ATOM 115 CA VAL A 10 -7.148 1.006 -2.967 1.00 0.00 C ATOM 116 C VAL A 10 -6.460 0.625 -1.655 1.00 0.00 C ATOM 117 O VAL A 10 -5.524 -0.174 -1.650 1.00 0.00 O ATOM 118 CB VAL A 10 -8.074 -0.091 -3.497 1.00 0.00 C ATOM 119 CG1 VAL A 10 -9.244 0.510 -4.278 1.00 0.00 C ATOM 120 CG2 VAL A 10 -7.300 -1.094 -4.354 1.00 0.00 C ATOM 0 H VAL A 10 -5.308 0.740 -3.933 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.776 1.873 -2.765 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.483 -0.627 -2.641 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.887 -0.291 -4.644 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.818 1.167 -3.625 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.862 1.083 -5.123 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -7.981 -1.863 -4.718 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.850 -0.577 -5.201 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.517 -1.557 -3.754 1.00 0.00 H new ATOM 130 N GLU A 11 -6.949 1.214 -0.574 1.00 0.00 N ATOM 131 CA GLU A 11 -6.393 0.945 0.741 1.00 0.00 C ATOM 132 C GLU A 11 -7.018 -0.319 1.335 1.00 0.00 C ATOM 133 O GLU A 11 -8.241 -0.445 1.388 1.00 0.00 O ATOM 134 CB GLU A 11 -6.588 2.143 1.674 1.00 0.00 C ATOM 135 CG GLU A 11 -6.001 1.861 3.058 1.00 0.00 C ATOM 136 CD GLU A 11 -6.067 3.106 3.946 1.00 0.00 C ATOM 137 OE1 GLU A 11 -6.246 4.202 3.373 1.00 0.00 O ATOM 138 OE2 GLU A 11 -5.937 2.932 5.177 1.00 0.00 O ATOM 0 H GLU A 11 -7.724 1.877 -0.582 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.321 0.780 0.633 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.110 3.024 1.245 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.651 2.369 1.765 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.548 1.044 3.529 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.966 1.536 2.958 1.00 0.00 H new ATOM 145 N GLY A 12 -6.151 -1.223 1.766 1.00 0.00 N ATOM 146 CA GLY A 12 -6.603 -2.473 2.353 1.00 0.00 C ATOM 147 C GLY A 12 -5.779 -2.825 3.593 1.00 0.00 C ATOM 148 O GLY A 12 -5.508 -1.964 4.428 1.00 0.00 O ATOM 0 H GLY A 12 -5.138 -1.115 1.721 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.656 -2.393 2.622 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.522 -3.274 1.618 1.00 0.00 H new ATOM 152 N ILE A 13 -5.404 -4.093 3.675 1.00 0.00 N ATOM 153 CA ILE A 13 -4.617 -4.570 4.799 1.00 0.00 C ATOM 154 C ILE A 13 -3.733 -5.732 4.341 1.00 0.00 C ATOM 155 O ILE A 13 -4.060 -6.423 3.377 1.00 0.00 O ATOM 156 CB ILE A 13 -5.525 -4.918 5.980 1.00 0.00 C ATOM 157 CG1 ILE A 13 -6.170 -3.659 6.564 1.00 0.00 C ATOM 158 CG2 ILE A 13 -4.765 -5.717 7.040 1.00 0.00 C ATOM 159 CD1 ILE A 13 -5.110 -2.710 7.126 1.00 0.00 C ATOM 0 H ILE A 13 -5.631 -4.805 2.981 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.952 -3.785 5.158 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.331 -5.554 5.615 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.746 -3.150 5.792 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.869 -3.937 7.353 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.434 -5.951 7.868 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.393 -6.643 6.601 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.925 -5.127 7.407 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.595 -1.824 7.535 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.552 -3.214 7.915 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.427 -2.415 6.330 1.00 0.00 H new ATOM 171 N THR A 14 -2.631 -5.912 5.053 1.00 0.00 N ATOM 172 CA THR A 14 -1.698 -6.978 4.732 1.00 0.00 C ATOM 173 C THR A 14 -1.792 -8.100 5.768 1.00 0.00 C ATOM 174 O THR A 14 -2.724 -8.132 6.571 1.00 0.00 O ATOM 175 CB THR A 14 -0.300 -6.366 4.624 1.00 0.00 C ATOM 176 OG1 THR A 14 0.006 -5.962 5.956 1.00 0.00 O ATOM 177 CG2 THR A 14 -0.292 -5.060 3.827 1.00 0.00 C ATOM 0 H THR A 14 -2.363 -5.337 5.852 1.00 0.00 H new ATOM 0 HA THR A 14 -1.941 -7.441 3.776 1.00 0.00 H new ATOM 0 HB THR A 14 0.374 -7.082 4.154 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.974 -6.012 6.099 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.724 -4.668 3.781 1.00 0.00 H new ATOM 0 HG22 THR A 14 -0.655 -5.248 2.816 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.940 -4.332 4.315 1.00 0.00 H new ATOM 185 N SER A 15 -0.813 -8.992 5.718 1.00 0.00 N ATOM 186 CA SER A 15 -0.774 -10.112 6.643 1.00 0.00 C ATOM 187 C SER A 15 -1.036 -9.623 8.069 1.00 0.00 C ATOM 188 O SER A 15 -2.177 -9.620 8.528 1.00 0.00 O ATOM 189 CB SER A 15 0.570 -10.840 6.570 1.00 0.00 C ATOM 190 OG SER A 15 0.468 -12.081 5.876 1.00 0.00 O ATOM 0 H SER A 15 -0.041 -8.962 5.052 1.00 0.00 H new ATOM 0 HA SER A 15 -1.555 -10.817 6.359 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.300 -10.204 6.070 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.941 -11.018 7.579 1.00 0.00 H new ATOM 0 HG SER A 15 1.347 -12.514 5.849 1.00 0.00 H new ATOM 196 N GLU A 16 0.041 -9.222 8.730 1.00 0.00 N ATOM 197 CA GLU A 16 -0.058 -8.732 10.094 1.00 0.00 C ATOM 198 C GLU A 16 -1.332 -7.902 10.269 1.00 0.00 C ATOM 199 O GLU A 16 -2.189 -8.239 11.085 1.00 0.00 O ATOM 200 CB GLU A 16 1.181 -7.921 10.476 1.00 0.00 C ATOM 201 CG GLU A 16 2.356 -8.841 10.813 1.00 0.00 C ATOM 202 CD GLU A 16 3.410 -8.103 11.641 1.00 0.00 C ATOM 203 OE1 GLU A 16 3.163 -7.934 12.855 1.00 0.00 O ATOM 204 OE2 GLU A 16 4.440 -7.724 11.041 1.00 0.00 O ATOM 0 H GLU A 16 0.986 -9.227 8.346 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.112 -9.590 10.764 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.456 -7.261 9.653 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.955 -7.286 11.332 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.996 -9.709 11.366 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.806 -9.214 9.893 1.00 0.00 H new ATOM 211 N GLY A 17 -1.416 -6.834 9.489 1.00 0.00 N ATOM 212 CA GLY A 17 -2.571 -5.954 9.548 1.00 0.00 C ATOM 213 C GLY A 17 -2.169 -4.503 9.277 1.00 0.00 C ATOM 214 O GLY A 17 -2.614 -3.591 9.972 1.00 0.00 O ATOM 0 H GLY A 17 -0.703 -6.558 8.813 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.313 -6.272 8.816 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.039 -6.028 10.529 1.00 0.00 H new ATOM 218 N TYR A 18 -1.330 -4.334 8.265 1.00 0.00 N ATOM 219 CA TYR A 18 -0.863 -3.009 7.894 1.00 0.00 C ATOM 220 C TYR A 18 -1.669 -2.453 6.718 1.00 0.00 C ATOM 221 O TYR A 18 -1.929 -3.164 5.748 1.00 0.00 O ATOM 222 CB TYR A 18 0.595 -3.182 7.461 1.00 0.00 C ATOM 223 CG TYR A 18 1.575 -3.333 8.626 1.00 0.00 C ATOM 224 CD1 TYR A 18 1.961 -2.224 9.351 1.00 0.00 C ATOM 225 CD2 TYR A 18 2.074 -4.578 8.951 1.00 0.00 C ATOM 226 CE1 TYR A 18 2.885 -2.366 10.447 1.00 0.00 C ATOM 227 CE2 TYR A 18 2.997 -4.720 10.047 1.00 0.00 C ATOM 228 CZ TYR A 18 3.357 -3.607 10.741 1.00 0.00 C ATOM 229 OH TYR A 18 4.229 -3.742 11.776 1.00 0.00 O ATOM 0 H TYR A 18 -0.962 -5.092 7.691 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.972 -2.316 8.728 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.671 -4.060 6.819 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.890 -2.321 6.861 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.570 -1.250 9.097 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.772 -5.446 8.383 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.196 -1.506 11.022 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.395 -5.689 10.312 1.00 0.00 H new ATOM 0 HH TYR A 18 4.481 -4.684 11.871 1.00 0.00 H new ATOM 239 N HIS A 19 -2.041 -1.188 6.843 1.00 0.00 N ATOM 240 CA HIS A 19 -2.811 -0.528 5.803 1.00 0.00 C ATOM 241 C HIS A 19 -1.908 -0.231 4.604 1.00 0.00 C ATOM 242 O HIS A 19 -1.113 0.707 4.639 1.00 0.00 O ATOM 243 CB HIS A 19 -3.502 0.723 6.349 1.00 0.00 C ATOM 244 CG HIS A 19 -4.345 0.473 7.577 1.00 0.00 C ATOM 245 ND1 HIS A 19 -4.249 -0.484 8.543 1.00 0.00 N flip ATOM 246 CD2 HIS A 19 -5.431 1.262 7.913 1.00 0.00 C flip ATOM 247 CE1 HIS A 19 -5.224 -0.291 9.423 1.00 0.00 C flip ATOM 248 NE2 HIS A 19 -5.958 0.791 9.034 1.00 0.00 N flip ATOM 0 H HIS A 19 -1.823 -0.602 7.649 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.605 -1.190 5.459 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.744 1.469 6.587 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -4.133 1.147 5.568 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.788 2.116 7.357 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -5.406 -0.892 10.302 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.770 1.171 9.521 1.00 0.00 H new ATOM 256 N TYR A 20 -2.059 -1.049 3.573 1.00 0.00 N ATOM 257 CA TYR A 20 -1.267 -0.886 2.366 1.00 0.00 C ATOM 258 C TYR A 20 -2.143 -0.454 1.189 1.00 0.00 C ATOM 259 O TYR A 20 -3.368 -0.546 1.255 1.00 0.00 O ATOM 260 CB TYR A 20 -0.670 -2.262 2.064 1.00 0.00 C ATOM 261 CG TYR A 20 -1.591 -3.175 1.253 1.00 0.00 C ATOM 262 CD1 TYR A 20 -2.648 -3.813 1.869 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.363 -3.362 -0.096 1.00 0.00 C ATOM 264 CE1 TYR A 20 -3.515 -4.672 1.105 1.00 0.00 C ATOM 265 CE2 TYR A 20 -2.230 -4.222 -0.860 1.00 0.00 C ATOM 266 CZ TYR A 20 -3.263 -4.834 -0.222 1.00 0.00 C ATOM 267 OH TYR A 20 -4.081 -5.646 -0.944 1.00 0.00 O ATOM 0 H TYR A 20 -2.718 -1.827 3.549 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.504 -0.121 2.509 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.265 -2.130 1.519 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.424 -2.754 3.005 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.825 -3.668 2.924 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.535 -2.864 -0.578 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.347 -5.176 1.575 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.063 -4.377 -1.916 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.782 -5.666 -1.877 1.00 0.00 H new ATOM 277 N TYR A 21 -1.482 0.007 0.138 1.00 0.00 N ATOM 278 CA TYR A 21 -2.185 0.453 -1.053 1.00 0.00 C ATOM 279 C TYR A 21 -1.826 -0.416 -2.260 1.00 0.00 C ATOM 280 O TYR A 21 -0.649 -0.634 -2.544 1.00 0.00 O ATOM 281 CB TYR A 21 -1.711 1.885 -1.311 1.00 0.00 C ATOM 282 CG TYR A 21 -1.833 2.809 -0.098 1.00 0.00 C ATOM 283 CD1 TYR A 21 -3.056 2.980 0.519 1.00 0.00 C ATOM 284 CD2 TYR A 21 -0.721 3.472 0.379 1.00 0.00 C ATOM 285 CE1 TYR A 21 -3.170 3.850 1.661 1.00 0.00 C ATOM 286 CE2 TYR A 21 -0.835 4.342 1.521 1.00 0.00 C ATOM 287 CZ TYR A 21 -2.054 4.488 2.106 1.00 0.00 C ATOM 288 OH TYR A 21 -2.163 5.309 3.184 1.00 0.00 O ATOM 0 H TYR A 21 -0.466 0.081 0.086 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.263 0.389 -0.908 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.670 1.860 -1.632 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.289 2.305 -2.134 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.927 2.462 0.146 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.236 3.338 -0.104 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.121 3.993 2.153 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.028 4.867 1.904 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.287 5.696 3.390 1.00 0.00 H new ATOM 298 N TYR A 22 -2.862 -0.887 -2.938 1.00 0.00 N ATOM 299 CA TYR A 22 -2.670 -1.727 -4.108 1.00 0.00 C ATOM 300 C TYR A 22 -2.899 -0.934 -5.396 1.00 0.00 C ATOM 301 O TYR A 22 -3.381 0.197 -5.356 1.00 0.00 O ATOM 302 CB TYR A 22 -3.724 -2.833 -4.010 1.00 0.00 C ATOM 303 CG TYR A 22 -4.023 -3.527 -5.341 1.00 0.00 C ATOM 304 CD1 TYR A 22 -3.171 -4.503 -5.817 1.00 0.00 C ATOM 305 CD2 TYR A 22 -5.144 -3.176 -6.065 1.00 0.00 C ATOM 306 CE1 TYR A 22 -3.453 -5.156 -7.069 1.00 0.00 C ATOM 307 CE2 TYR A 22 -5.426 -3.829 -7.317 1.00 0.00 C ATOM 308 CZ TYR A 22 -4.566 -4.787 -7.757 1.00 0.00 C ATOM 309 OH TYR A 22 -4.832 -5.404 -8.940 1.00 0.00 O ATOM 0 H TYR A 22 -3.837 -0.703 -2.700 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.653 -2.119 -4.137 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.387 -3.579 -3.290 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.648 -2.407 -3.618 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.293 -4.777 -5.251 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.810 -2.412 -5.693 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.795 -5.922 -7.453 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.300 -3.564 -7.893 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.759 -5.224 -9.201 1.00 0.00 H new ATOM 319 N ASP A 23 -2.542 -1.558 -6.509 1.00 0.00 N ATOM 320 CA ASP A 23 -2.703 -0.925 -7.807 1.00 0.00 C ATOM 321 C ASP A 23 -3.497 -1.852 -8.728 1.00 0.00 C ATOM 322 O ASP A 23 -3.114 -3.003 -8.937 1.00 0.00 O ATOM 323 CB ASP A 23 -1.345 -0.658 -8.461 1.00 0.00 C ATOM 324 CG ASP A 23 -1.369 -0.573 -9.988 1.00 0.00 C ATOM 325 OD1 ASP A 23 -1.780 -1.578 -10.606 1.00 0.00 O ATOM 326 OD2 ASP A 23 -0.976 0.496 -10.503 1.00 0.00 O ATOM 0 H ASP A 23 -2.142 -2.496 -6.539 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.225 0.020 -7.658 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.946 0.276 -8.066 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -0.655 -1.449 -8.167 1.00 0.00 H new ATOM 331 N LEU A 24 -4.589 -1.318 -9.255 1.00 0.00 N ATOM 332 CA LEU A 24 -5.441 -2.084 -10.149 1.00 0.00 C ATOM 333 C LEU A 24 -4.983 -1.868 -11.592 1.00 0.00 C ATOM 334 O LEU A 24 -5.155 -2.742 -12.440 1.00 0.00 O ATOM 335 CB LEU A 24 -6.913 -1.739 -9.913 1.00 0.00 C ATOM 336 CG LEU A 24 -7.195 -0.331 -9.385 1.00 0.00 C ATOM 337 CD1 LEU A 24 -8.584 0.147 -9.814 1.00 0.00 C ATOM 338 CD2 LEU A 24 -7.011 -0.267 -7.867 1.00 0.00 C ATOM 0 H LEU A 24 -4.904 -0.364 -9.080 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.350 -3.150 -9.941 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.451 -1.868 -10.852 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.326 -2.460 -9.207 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.468 0.351 -9.826 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.760 1.150 -9.426 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.643 0.164 -10.902 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.340 -0.532 -9.420 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.218 0.745 -7.518 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.698 -0.964 -7.387 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.986 -0.536 -7.613 1.00 0.00 H new ATOM 350 N ILE A 25 -4.407 -0.698 -11.828 1.00 0.00 N ATOM 351 CA ILE A 25 -3.923 -0.356 -13.154 1.00 0.00 C ATOM 352 C ILE A 25 -3.363 -1.610 -13.828 1.00 0.00 C ATOM 353 O ILE A 25 -3.920 -2.091 -14.813 1.00 0.00 O ATOM 354 CB ILE A 25 -2.922 0.800 -13.078 1.00 0.00 C ATOM 355 CG1 ILE A 25 -3.587 2.066 -12.535 1.00 0.00 C ATOM 356 CG2 ILE A 25 -2.256 1.039 -14.435 1.00 0.00 C ATOM 357 CD1 ILE A 25 -3.204 2.302 -11.072 1.00 0.00 C ATOM 0 H ILE A 25 -4.265 0.025 -11.123 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.742 0.002 -13.777 1.00 0.00 H new ATOM 0 HB ILE A 25 -2.134 0.524 -12.377 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.288 2.925 -13.136 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -4.670 1.978 -12.622 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.550 1.865 -14.353 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.726 0.138 -14.744 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.017 1.284 -15.176 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.690 3.208 -10.710 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.526 1.452 -10.470 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.123 2.414 -10.992 1.00 0.00 H new ATOM 369 N SER A 26 -2.269 -2.105 -13.268 1.00 0.00 N ATOM 370 CA SER A 26 -1.627 -3.294 -13.802 1.00 0.00 C ATOM 371 C SER A 26 -1.569 -4.384 -12.729 1.00 0.00 C ATOM 372 O SER A 26 -1.738 -5.565 -13.029 1.00 0.00 O ATOM 373 CB SER A 26 -0.221 -2.979 -14.315 1.00 0.00 C ATOM 374 OG SER A 26 -0.059 -3.336 -15.685 1.00 0.00 O ATOM 0 H SER A 26 -1.811 -1.704 -12.450 1.00 0.00 H new ATOM 0 HA SER A 26 -2.219 -3.653 -14.644 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.020 -1.915 -14.192 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.513 -3.514 -13.712 1.00 0.00 H new ATOM 0 HG SER A 26 0.851 -3.117 -15.975 1.00 0.00 H new ATOM 380 N GLY A 27 -1.330 -3.948 -11.501 1.00 0.00 N ATOM 381 CA GLY A 27 -1.248 -4.872 -10.382 1.00 0.00 C ATOM 382 C GLY A 27 0.023 -4.631 -9.565 1.00 0.00 C ATOM 383 O GLY A 27 0.700 -5.579 -9.171 1.00 0.00 O ATOM 0 H GLY A 27 -1.191 -2.968 -11.256 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.123 -4.754 -9.743 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.259 -5.898 -10.751 1.00 0.00 H new ATOM 387 N ALA A 28 0.308 -3.358 -9.335 1.00 0.00 N ATOM 388 CA ALA A 28 1.486 -2.981 -8.573 1.00 0.00 C ATOM 389 C ALA A 28 1.117 -2.875 -7.092 1.00 0.00 C ATOM 390 O ALA A 28 -0.053 -2.998 -6.729 1.00 0.00 O ATOM 391 CB ALA A 28 2.056 -1.674 -9.126 1.00 0.00 C ATOM 0 H ALA A 28 -0.257 -2.574 -9.663 1.00 0.00 H new ATOM 0 HA ALA A 28 2.262 -3.740 -8.667 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.940 -1.392 -8.554 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.329 -1.810 -10.172 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.306 -0.887 -9.046 1.00 0.00 H new ATOM 397 N SER A 29 2.135 -2.647 -6.275 1.00 0.00 N ATOM 398 CA SER A 29 1.932 -2.523 -4.842 1.00 0.00 C ATOM 399 C SER A 29 2.997 -1.605 -4.240 1.00 0.00 C ATOM 400 O SER A 29 4.134 -1.575 -4.710 1.00 0.00 O ATOM 401 CB SER A 29 1.965 -3.892 -4.160 1.00 0.00 C ATOM 402 OG SER A 29 1.387 -3.855 -2.858 1.00 0.00 O ATOM 0 H SER A 29 3.103 -2.545 -6.579 1.00 0.00 H new ATOM 0 HA SER A 29 0.947 -2.087 -4.673 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.429 -4.616 -4.774 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.997 -4.237 -4.089 1.00 0.00 H new ATOM 0 HG SER A 29 1.426 -4.748 -2.457 1.00 0.00 H new ATOM 408 N GLN A 30 2.592 -0.877 -3.209 1.00 0.00 N ATOM 409 CA GLN A 30 3.498 0.040 -2.538 1.00 0.00 C ATOM 410 C GLN A 30 2.940 0.429 -1.168 1.00 0.00 C ATOM 411 O GLN A 30 1.726 0.499 -0.985 1.00 0.00 O ATOM 412 CB GLN A 30 3.759 1.279 -3.397 1.00 0.00 C ATOM 413 CG GLN A 30 4.220 2.456 -2.535 1.00 0.00 C ATOM 414 CD GLN A 30 4.955 3.499 -3.379 1.00 0.00 C ATOM 415 OE1 GLN A 30 4.751 4.753 -2.987 1.00 0.00 O flip ATOM 416 NE2 GLN A 30 5.660 3.186 -4.324 1.00 0.00 N flip ATOM 0 H GLN A 30 1.649 -0.904 -2.822 1.00 0.00 H new ATOM 0 HA GLN A 30 4.452 -0.465 -2.389 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.518 1.053 -4.146 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.851 1.551 -3.935 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.359 2.916 -2.051 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.876 2.096 -1.743 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.774 2.203 -4.572 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.136 3.907 -4.866 1.00 0.00 H new ATOM 425 N TRP A 31 3.854 0.673 -0.240 1.00 0.00 N ATOM 426 CA TRP A 31 3.468 1.054 1.108 1.00 0.00 C ATOM 427 C TRP A 31 3.139 2.548 1.101 1.00 0.00 C ATOM 428 O TRP A 31 2.044 2.948 1.493 1.00 0.00 O ATOM 429 CB TRP A 31 4.560 0.687 2.115 1.00 0.00 C ATOM 430 CG TRP A 31 5.071 -0.749 1.983 1.00 0.00 C ATOM 431 CD1 TRP A 31 6.335 -1.164 1.824 1.00 0.00 C ATOM 432 CD2 TRP A 31 4.272 -1.951 2.005 1.00 0.00 C ATOM 433 NE1 TRP A 31 6.410 -2.540 1.742 1.00 0.00 N ATOM 434 CE2 TRP A 31 5.116 -3.034 1.856 1.00 0.00 C ATOM 435 CE3 TRP A 31 2.884 -2.119 2.146 1.00 0.00 C ATOM 436 CZ2 TRP A 31 4.665 -4.359 1.834 1.00 0.00 C ATOM 437 CZ3 TRP A 31 2.449 -3.449 2.122 1.00 0.00 C ATOM 438 CH2 TRP A 31 3.285 -4.550 1.973 1.00 0.00 C ATOM 0 H TRP A 31 4.860 0.614 -0.395 1.00 0.00 H new ATOM 0 HA TRP A 31 2.582 0.504 1.426 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.398 1.373 1.992 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.174 0.833 3.124 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.188 -0.505 1.767 1.00 0.00 H new ATOM 0 HE1 TRP A 31 7.259 -3.092 1.620 1.00 0.00 H new ATOM 0 HE3 TRP A 31 2.206 -1.287 2.264 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 5.345 -5.190 1.716 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 1.390 -3.633 2.227 1.00 0.00 H new ATOM 0 HH2 TRP A 31 2.872 -5.548 1.965 1.00 0.00 H new ATOM 449 N GLU A 32 4.108 3.333 0.652 1.00 0.00 N ATOM 450 CA GLU A 32 3.935 4.774 0.590 1.00 0.00 C ATOM 451 C GLU A 32 2.676 5.124 -0.207 1.00 0.00 C ATOM 452 O GLU A 32 2.091 4.261 -0.859 1.00 0.00 O ATOM 453 CB GLU A 32 5.170 5.449 -0.012 1.00 0.00 C ATOM 454 CG GLU A 32 6.265 5.627 1.042 1.00 0.00 C ATOM 455 CD GLU A 32 7.591 6.027 0.391 1.00 0.00 C ATOM 456 OE1 GLU A 32 8.026 5.283 -0.514 1.00 0.00 O ATOM 457 OE2 GLU A 32 8.140 7.067 0.814 1.00 0.00 O ATOM 0 H GLU A 32 5.015 2.998 0.328 1.00 0.00 H new ATOM 0 HA GLU A 32 3.815 5.150 1.606 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.550 4.849 -0.839 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.894 6.420 -0.423 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.963 6.390 1.760 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.394 4.699 1.598 1.00 0.00 H new ATOM 464 N LYS A 33 2.297 6.391 -0.127 1.00 0.00 N ATOM 465 CA LYS A 33 1.119 6.865 -0.832 1.00 0.00 C ATOM 466 C LYS A 33 1.539 7.454 -2.181 1.00 0.00 C ATOM 467 O LYS A 33 2.327 8.397 -2.231 1.00 0.00 O ATOM 468 CB LYS A 33 0.325 7.837 0.043 1.00 0.00 C ATOM 469 CG LYS A 33 -1.176 7.723 -0.232 1.00 0.00 C ATOM 470 CD LYS A 33 -1.907 9.003 0.177 1.00 0.00 C ATOM 471 CE LYS A 33 -2.265 8.978 1.664 1.00 0.00 C ATOM 472 NZ LYS A 33 -3.065 10.171 2.024 1.00 0.00 N ATOM 0 H LYS A 33 2.785 7.104 0.415 1.00 0.00 H new ATOM 0 HA LYS A 33 0.443 6.037 -1.042 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.522 7.629 1.095 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.657 8.858 -0.148 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.341 7.528 -1.292 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.586 6.875 0.316 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.279 9.868 -0.035 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.814 9.114 -0.417 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.827 8.073 1.894 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.355 8.949 2.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.300 10.139 3.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.516 11.031 1.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.942 10.182 1.465 1.00 0.00 H new ATOM 486 N PRO A 34 0.980 6.858 -3.268 1.00 0.00 N ATOM 487 CA PRO A 34 1.288 7.314 -4.612 1.00 0.00 C ATOM 488 C PRO A 34 0.573 8.630 -4.923 1.00 0.00 C ATOM 489 O PRO A 34 -0.621 8.768 -4.662 1.00 0.00 O ATOM 490 CB PRO A 34 0.857 6.175 -5.522 1.00 0.00 C ATOM 491 CG PRO A 34 -0.097 5.324 -4.701 1.00 0.00 C ATOM 492 CD PRO A 34 0.042 5.739 -3.245 1.00 0.00 C ATOM 0 HA PRO A 34 2.346 7.537 -4.748 1.00 0.00 H new ATOM 0 HB2 PRO A 34 0.368 6.555 -6.419 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.717 5.591 -5.851 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.123 5.464 -5.041 1.00 0.00 H new ATOM 0 HG3 PRO A 34 0.136 4.266 -4.820 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -0.919 6.036 -2.824 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.418 4.919 -2.633 1.00 0.00 H new ATOM 500 N GLU A 35 1.334 9.564 -5.475 1.00 0.00 N ATOM 501 CA GLU A 35 0.787 10.864 -5.824 1.00 0.00 C ATOM 502 C GLU A 35 -0.550 10.701 -6.549 1.00 0.00 C ATOM 503 O GLU A 35 -0.584 10.313 -7.716 1.00 0.00 O ATOM 504 CB GLU A 35 1.777 11.665 -6.673 1.00 0.00 C ATOM 505 CG GLU A 35 1.892 11.078 -8.081 1.00 0.00 C ATOM 506 CD GLU A 35 3.328 11.174 -8.600 1.00 0.00 C ATOM 507 OE1 GLU A 35 4.245 11.017 -7.764 1.00 0.00 O ATOM 508 OE2 GLU A 35 3.477 11.403 -9.819 1.00 0.00 O ATOM 0 H GLU A 35 2.324 9.446 -5.689 1.00 0.00 H new ATOM 0 HA GLU A 35 0.613 11.422 -4.904 1.00 0.00 H new ATOM 0 HB2 GLU A 35 1.452 12.704 -6.734 1.00 0.00 H new ATOM 0 HB3 GLU A 35 2.756 11.665 -6.194 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.574 10.035 -8.071 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.221 11.609 -8.756 1.00 0.00 H new ATOM 515 N GLY A 36 -1.619 11.006 -5.828 1.00 0.00 N ATOM 516 CA GLY A 36 -2.955 10.898 -6.388 1.00 0.00 C ATOM 517 C GLY A 36 -3.947 10.379 -5.345 1.00 0.00 C ATOM 518 O GLY A 36 -4.980 11.000 -5.102 1.00 0.00 O ATOM 0 H GLY A 36 -1.587 11.328 -4.861 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -3.281 11.873 -6.751 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -2.940 10.227 -7.247 1.00 0.00 H new ATOM 522 N PHE A 37 -3.597 9.245 -4.756 1.00 0.00 N ATOM 523 CA PHE A 37 -4.443 8.634 -3.744 1.00 0.00 C ATOM 524 C PHE A 37 -4.967 9.684 -2.762 1.00 0.00 C ATOM 525 O PHE A 37 -4.337 10.722 -2.562 1.00 0.00 O ATOM 526 CB PHE A 37 -3.577 7.629 -2.984 1.00 0.00 C ATOM 527 CG PHE A 37 -4.370 6.503 -2.317 1.00 0.00 C ATOM 528 CD1 PHE A 37 -5.147 5.680 -3.070 1.00 0.00 C ATOM 529 CD2 PHE A 37 -4.298 6.326 -0.970 1.00 0.00 C ATOM 530 CE1 PHE A 37 -5.884 4.636 -2.451 1.00 0.00 C ATOM 531 CE2 PHE A 37 -5.034 5.282 -0.351 1.00 0.00 C ATOM 532 CZ PHE A 37 -5.812 4.459 -1.104 1.00 0.00 C ATOM 0 H PHE A 37 -2.739 8.733 -4.960 1.00 0.00 H new ATOM 0 HA PHE A 37 -5.301 8.156 -4.216 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -2.855 7.192 -3.674 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.007 8.160 -2.221 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -5.204 5.820 -4.139 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -3.681 6.980 -0.372 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.502 3.983 -3.049 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.976 5.141 0.718 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.373 3.665 -0.633 1.00 0.00 H new