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= -0.683 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 138:sc= 0.041 USER MOD Single : A 19 HIS :FLIP no HD1:sc= -5.05! C(o=-8.3!,f=-5!) 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 150:sc= -0.194 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= -1.7 F(o=-2.6!,f=-1.7) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -4.684 8.321 -10.938 1.00 0.00 N ATOM 60 CA GLY A 7 -4.160 7.114 -10.323 1.00 0.00 C ATOM 61 C GLY A 7 -5.294 6.215 -9.826 1.00 0.00 C ATOM 62 O GLY A 7 -6.391 6.694 -9.541 1.00 0.00 O ATOM 0 HA2 GLY A 7 -3.549 6.570 -11.044 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.509 7.379 -9.490 1.00 0.00 H new ATOM 66 N ARG A 8 -4.991 4.929 -9.736 1.00 0.00 N ATOM 67 CA ARG A 8 -5.971 3.959 -9.278 1.00 0.00 C ATOM 68 C ARG A 8 -5.358 3.045 -8.215 1.00 0.00 C ATOM 69 O ARG A 8 -4.618 2.118 -8.541 1.00 0.00 O ATOM 70 CB ARG A 8 -6.486 3.106 -10.439 1.00 0.00 C ATOM 71 CG ARG A 8 -6.286 3.822 -11.776 1.00 0.00 C ATOM 72 CD ARG A 8 -7.220 5.028 -11.898 1.00 0.00 C ATOM 73 NE ARG A 8 -8.026 4.921 -13.134 1.00 0.00 N ATOM 74 CZ ARG A 8 -9.091 5.687 -13.405 1.00 0.00 C ATOM 75 NH1 ARG A 8 -9.485 6.620 -12.528 1.00 0.00 N ATOM 76 NH2 ARG A 8 -9.763 5.520 -14.552 1.00 0.00 N ATOM 0 H ARG A 8 -4.080 4.536 -9.973 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.807 4.511 -8.848 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.963 2.150 -10.453 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.544 2.888 -10.294 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.250 4.149 -11.866 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.473 3.128 -12.596 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.876 5.079 -11.029 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.638 5.949 -11.912 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.754 4.220 -13.823 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.974 6.747 -11.654 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.296 7.203 -12.734 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.464 4.809 -15.220 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.574 6.104 -14.758 1.00 0.00 H new ATOM 90 N TRP A 9 -5.687 3.339 -6.966 1.00 0.00 N ATOM 91 CA TRP A 9 -5.178 2.555 -5.854 1.00 0.00 C ATOM 92 C TRP A 9 -6.327 2.328 -4.870 1.00 0.00 C ATOM 93 O TRP A 9 -7.370 2.973 -4.968 1.00 0.00 O ATOM 94 CB TRP A 9 -3.968 3.237 -5.212 1.00 0.00 C ATOM 95 CG TRP A 9 -2.835 3.548 -6.193 1.00 0.00 C ATOM 96 CD1 TRP A 9 -2.874 4.341 -7.272 1.00 0.00 C ATOM 97 CD2 TRP A 9 -1.487 3.035 -6.140 1.00 0.00 C ATOM 98 NE1 TRP A 9 -1.654 4.378 -7.916 1.00 0.00 N ATOM 99 CE2 TRP A 9 -0.784 3.558 -7.206 1.00 0.00 C ATOM 100 CE3 TRP A 9 -0.882 2.159 -5.222 1.00 0.00 C ATOM 101 CZ2 TRP A 9 0.562 3.265 -7.454 1.00 0.00 C ATOM 102 CZ3 TRP A 9 0.464 1.875 -5.485 1.00 0.00 C ATOM 103 CH2 TRP A 9 1.186 2.394 -6.553 1.00 0.00 C ATOM 0 H TRP A 9 -6.300 4.109 -6.699 1.00 0.00 H new ATOM 0 HA TRP A 9 -4.818 1.586 -6.198 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -4.294 4.165 -4.743 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.582 2.597 -4.418 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.750 4.883 -7.597 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.431 4.909 -8.758 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.413 1.738 -4.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 1.091 3.688 -8.295 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 0.977 1.206 -4.810 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.224 2.127 -6.687 1.00 0.00 H new ATOM 114 N VAL A 10 -6.098 1.408 -3.944 1.00 0.00 N ATOM 115 CA VAL A 10 -7.101 1.088 -2.943 1.00 0.00 C ATOM 116 C VAL A 10 -6.406 0.673 -1.645 1.00 0.00 C ATOM 117 O VAL A 10 -5.457 -0.109 -1.667 1.00 0.00 O ATOM 118 CB VAL A 10 -8.053 0.017 -3.481 1.00 0.00 C ATOM 119 CG1 VAL A 10 -9.198 0.649 -4.274 1.00 0.00 C ATOM 120 CG2 VAL A 10 -7.300 -1.010 -4.328 1.00 0.00 C ATOM 0 H VAL A 10 -5.232 0.874 -3.866 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.711 1.963 -2.719 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.486 -0.505 -2.628 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.859 -0.134 -4.645 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.760 1.323 -3.627 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.792 1.209 -5.116 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -8.000 -1.760 -4.698 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.826 -0.508 -5.172 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.537 -1.495 -3.719 1.00 0.00 H new ATOM 130 N GLU A 11 -6.907 1.214 -0.544 1.00 0.00 N ATOM 131 CA GLU A 11 -6.346 0.910 0.761 1.00 0.00 C ATOM 132 C GLU A 11 -6.975 -0.366 1.325 1.00 0.00 C ATOM 133 O GLU A 11 -8.197 -0.500 1.353 1.00 0.00 O ATOM 134 CB GLU A 11 -6.530 2.084 1.725 1.00 0.00 C ATOM 135 CG GLU A 11 -5.899 1.781 3.085 1.00 0.00 C ATOM 136 CD GLU A 11 -5.761 3.055 3.921 1.00 0.00 C ATOM 137 OE1 GLU A 11 -5.854 4.144 3.315 1.00 0.00 O ATOM 138 OE2 GLU A 11 -5.566 2.911 5.148 1.00 0.00 O ATOM 0 H GLU A 11 -7.695 1.861 -0.529 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.275 0.743 0.644 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.077 2.981 1.302 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.592 2.292 1.851 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.511 1.055 3.620 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.918 1.327 2.942 1.00 0.00 H new ATOM 145 N GLY A 12 -6.111 -1.271 1.760 1.00 0.00 N ATOM 146 CA GLY A 12 -6.566 -2.532 2.322 1.00 0.00 C ATOM 147 C GLY A 12 -5.723 -2.928 3.535 1.00 0.00 C ATOM 148 O GLY A 12 -5.452 -2.102 4.405 1.00 0.00 O ATOM 0 H GLY A 12 -5.098 -1.156 1.735 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.613 -2.447 2.614 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.509 -3.313 1.564 1.00 0.00 H new ATOM 152 N ILE A 13 -5.330 -4.194 3.554 1.00 0.00 N ATOM 153 CA ILE A 13 -4.523 -4.710 4.646 1.00 0.00 C ATOM 154 C ILE A 13 -3.630 -5.839 4.126 1.00 0.00 C ATOM 155 O ILE A 13 -3.955 -6.481 3.128 1.00 0.00 O ATOM 156 CB ILE A 13 -5.411 -5.121 5.822 1.00 0.00 C ATOM 157 CG1 ILE A 13 -6.043 -3.896 6.486 1.00 0.00 C ATOM 158 CG2 ILE A 13 -4.634 -5.979 6.823 1.00 0.00 C ATOM 159 CD1 ILE A 13 -4.970 -2.970 7.062 1.00 0.00 C ATOM 0 H ILE A 13 -5.556 -4.877 2.831 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.863 -3.933 5.031 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.225 -5.735 5.437 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.644 -3.353 5.757 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.717 -4.216 7.281 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.289 -6.257 7.649 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.273 -6.880 6.327 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.786 -5.412 7.207 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.446 -2.107 7.528 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.386 -3.509 7.808 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.312 -2.633 6.261 1.00 0.00 H new ATOM 171 N THR A 14 -2.524 -6.045 4.825 1.00 0.00 N ATOM 172 CA THR A 14 -1.583 -7.085 4.445 1.00 0.00 C ATOM 173 C THR A 14 -1.753 -8.312 5.344 1.00 0.00 C ATOM 174 O THR A 14 -2.733 -8.416 6.080 1.00 0.00 O ATOM 175 CB THR A 14 -0.175 -6.488 4.492 1.00 0.00 C ATOM 176 OG1 THR A 14 0.036 -6.202 5.872 1.00 0.00 O ATOM 177 CG2 THR A 14 -0.096 -5.120 3.812 1.00 0.00 C ATOM 0 H THR A 14 -2.258 -5.510 5.652 1.00 0.00 H new ATOM 0 HA THR A 14 -1.769 -7.436 3.430 1.00 0.00 H new ATOM 0 HB THR A 14 0.525 -7.173 4.013 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.991 -6.279 6.080 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.924 -4.741 3.874 1.00 0.00 H new ATOM 0 HG22 THR A 14 -0.384 -5.217 2.765 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.771 -4.426 4.312 1.00 0.00 H new ATOM 185 N SER A 15 -0.783 -9.210 5.254 1.00 0.00 N ATOM 186 CA SER A 15 -0.813 -10.426 6.050 1.00 0.00 C ATOM 187 C SER A 15 -0.962 -10.077 7.532 1.00 0.00 C ATOM 188 O SER A 15 -2.016 -10.303 8.123 1.00 0.00 O ATOM 189 CB SER A 15 0.448 -11.262 5.825 1.00 0.00 C ATOM 190 OG SER A 15 0.202 -12.656 5.994 1.00 0.00 O ATOM 0 H SER A 15 0.028 -9.120 4.642 1.00 0.00 H new ATOM 0 HA SER A 15 -1.671 -11.020 5.736 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.829 -11.080 4.820 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.223 -10.944 6.522 1.00 0.00 H new ATOM 0 HG SER A 15 1.031 -13.155 5.840 1.00 0.00 H new ATOM 196 N GLU A 16 0.110 -9.533 8.090 1.00 0.00 N ATOM 197 CA GLU A 16 0.112 -9.152 9.492 1.00 0.00 C ATOM 198 C GLU A 16 -1.128 -8.316 9.816 1.00 0.00 C ATOM 199 O GLU A 16 -1.914 -8.678 10.690 1.00 0.00 O ATOM 200 CB GLU A 16 1.392 -8.396 9.852 1.00 0.00 C ATOM 201 CG GLU A 16 1.535 -8.251 11.369 1.00 0.00 C ATOM 202 CD GLU A 16 2.999 -8.371 11.796 1.00 0.00 C ATOM 203 OE1 GLU A 16 3.690 -9.237 11.216 1.00 0.00 O ATOM 204 OE2 GLU A 16 3.395 -7.595 12.692 1.00 0.00 O ATOM 0 H GLU A 16 0.983 -9.347 7.596 1.00 0.00 H new ATOM 0 HA GLU A 16 0.083 -10.059 10.096 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.256 -8.925 9.451 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.379 -7.410 9.388 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.138 -7.286 11.685 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.943 -9.018 11.869 1.00 0.00 H new ATOM 211 N GLY A 17 -1.265 -7.213 9.094 1.00 0.00 N ATOM 212 CA GLY A 17 -2.396 -6.323 9.294 1.00 0.00 C ATOM 213 C GLY A 17 -1.987 -4.863 9.093 1.00 0.00 C ATOM 214 O GLY A 17 -2.364 -3.995 9.879 1.00 0.00 O ATOM 0 H GLY A 17 -0.611 -6.916 8.370 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.193 -6.580 8.597 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.796 -6.457 10.299 1.00 0.00 H new ATOM 218 N TYR A 18 -1.220 -4.636 8.037 1.00 0.00 N ATOM 219 CA TYR A 18 -0.755 -3.296 7.723 1.00 0.00 C ATOM 220 C TYR A 18 -1.568 -2.688 6.578 1.00 0.00 C ATOM 221 O TYR A 18 -1.838 -3.355 5.581 1.00 0.00 O ATOM 222 CB TYR A 18 0.700 -3.448 7.275 1.00 0.00 C ATOM 223 CG TYR A 18 1.669 -3.784 8.410 1.00 0.00 C ATOM 224 CD1 TYR A 18 2.074 -2.798 9.287 1.00 0.00 C ATOM 225 CD2 TYR A 18 2.138 -5.074 8.558 1.00 0.00 C ATOM 226 CE1 TYR A 18 2.986 -3.115 10.355 1.00 0.00 C ATOM 227 CE2 TYR A 18 3.050 -5.391 9.626 1.00 0.00 C ATOM 228 CZ TYR A 18 3.429 -4.395 10.472 1.00 0.00 C ATOM 229 OH TYR A 18 4.290 -4.694 11.481 1.00 0.00 O ATOM 0 H TYR A 18 -0.909 -5.358 7.387 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.859 -2.641 8.588 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.757 -4.231 6.519 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.021 -2.522 6.799 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.707 -1.789 9.172 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.821 -5.846 7.872 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.311 -2.353 11.048 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.425 -6.396 9.753 1.00 0.00 H new ATOM 0 HH TYR A 18 4.040 -5.553 11.880 1.00 0.00 H new ATOM 239 N HIS A 19 -1.935 -1.428 6.760 1.00 0.00 N ATOM 240 CA HIS A 19 -2.711 -0.722 5.755 1.00 0.00 C ATOM 241 C HIS A 19 -1.819 -0.388 4.558 1.00 0.00 C ATOM 242 O HIS A 19 -1.032 0.556 4.609 1.00 0.00 O ATOM 243 CB HIS A 19 -3.383 0.514 6.356 1.00 0.00 C ATOM 244 CG HIS A 19 -4.203 0.227 7.591 1.00 0.00 C ATOM 245 ND1 HIS A 19 -4.107 -0.774 8.512 1.00 0.00 N flip ATOM 246 CD2 HIS A 19 -5.265 1.022 7.987 1.00 0.00 C flip ATOM 247 CE1 HIS A 19 -5.057 -0.599 9.422 1.00 0.00 C flip ATOM 248 NE2 HIS A 19 -5.777 0.513 9.098 1.00 0.00 N flip ATOM 0 H HIS A 19 -1.709 -0.878 7.589 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.516 -1.363 5.396 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.616 1.248 6.604 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -4.026 0.968 5.602 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.616 1.907 7.477 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -5.231 -1.233 10.279 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.570 0.887 9.619 1.00 0.00 H new ATOM 256 N TYR A 20 -1.970 -1.182 3.508 1.00 0.00 N ATOM 257 CA TYR A 20 -1.188 -0.983 2.300 1.00 0.00 C ATOM 258 C TYR A 20 -2.073 -0.511 1.145 1.00 0.00 C ATOM 259 O TYR A 20 -3.298 -0.515 1.255 1.00 0.00 O ATOM 260 CB TYR A 20 -0.598 -2.350 1.949 1.00 0.00 C ATOM 261 CG TYR A 20 -1.527 -3.233 1.113 1.00 0.00 C ATOM 262 CD1 TYR A 20 -2.593 -3.873 1.712 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.299 -3.389 -0.239 1.00 0.00 C ATOM 264 CE1 TYR A 20 -3.468 -4.704 0.925 1.00 0.00 C ATOM 265 CE2 TYR A 20 -2.174 -4.219 -1.026 1.00 0.00 C ATOM 266 CZ TYR A 20 -3.215 -4.836 -0.405 1.00 0.00 C ATOM 267 OH TYR A 20 -4.041 -5.620 -1.148 1.00 0.00 O ATOM 0 H TYR A 20 -2.623 -1.965 3.469 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.421 -0.225 2.460 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.334 -2.203 1.404 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.348 -2.874 2.871 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.771 -3.751 2.770 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.464 -2.889 -0.707 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.306 -5.211 1.381 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.007 -4.349 -2.085 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.740 -5.620 -2.081 1.00 0.00 H new ATOM 277 N TYR A 21 -1.418 -0.116 0.062 1.00 0.00 N ATOM 278 CA TYR A 21 -2.131 0.357 -1.112 1.00 0.00 C ATOM 279 C TYR A 21 -1.802 -0.500 -2.336 1.00 0.00 C ATOM 280 O TYR A 21 -0.633 -0.726 -2.644 1.00 0.00 O ATOM 281 CB TYR A 21 -1.638 1.785 -1.357 1.00 0.00 C ATOM 282 CG TYR A 21 -1.745 2.699 -0.135 1.00 0.00 C ATOM 283 CD1 TYR A 21 -2.934 2.786 0.560 1.00 0.00 C ATOM 284 CD2 TYR A 21 -0.652 3.436 0.274 1.00 0.00 C ATOM 285 CE1 TYR A 21 -3.035 3.646 1.711 1.00 0.00 C ATOM 286 CE2 TYR A 21 -0.752 4.296 1.424 1.00 0.00 C ATOM 287 CZ TYR A 21 -1.939 4.358 2.086 1.00 0.00 C ATOM 288 OH TYR A 21 -2.034 5.171 3.173 1.00 0.00 O ATOM 0 H TYR A 21 -0.402 -0.114 -0.026 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.208 0.307 -0.953 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.598 1.749 -1.681 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.211 2.221 -2.175 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.789 2.209 0.241 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.279 3.367 -0.269 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.960 3.724 2.263 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.096 4.879 1.754 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.174 5.617 3.324 1.00 0.00 H new ATOM 298 N TYR A 22 -2.854 -0.954 -3.000 1.00 0.00 N ATOM 299 CA TYR A 22 -2.692 -1.782 -4.183 1.00 0.00 C ATOM 300 C TYR A 22 -2.964 -0.978 -5.456 1.00 0.00 C ATOM 301 O TYR A 22 -3.464 0.144 -5.391 1.00 0.00 O ATOM 302 CB TYR A 22 -3.735 -2.896 -4.065 1.00 0.00 C ATOM 303 CG TYR A 22 -4.093 -3.557 -5.398 1.00 0.00 C ATOM 304 CD1 TYR A 22 -3.292 -4.557 -5.909 1.00 0.00 C ATOM 305 CD2 TYR A 22 -5.217 -3.152 -6.088 1.00 0.00 C ATOM 306 CE1 TYR A 22 -3.630 -5.180 -7.163 1.00 0.00 C ATOM 307 CE2 TYR A 22 -5.555 -3.774 -7.342 1.00 0.00 C ATOM 308 CZ TYR A 22 -4.744 -4.757 -7.818 1.00 0.00 C ATOM 309 OH TYR A 22 -5.063 -5.345 -9.002 1.00 0.00 O ATOM 0 H TYR A 22 -3.822 -0.764 -2.741 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.674 -2.167 -4.245 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.361 -3.659 -3.382 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.641 -2.486 -3.620 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.412 -4.873 -5.369 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.843 -2.369 -5.688 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.013 -5.965 -7.574 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.432 -3.467 -7.892 1.00 0.00 H new ATOM 0 HH TYR A 22 -6.036 -5.332 -9.122 1.00 0.00 H new ATOM 319 N ASP A 23 -2.624 -1.584 -6.585 1.00 0.00 N ATOM 320 CA ASP A 23 -2.826 -0.938 -7.871 1.00 0.00 C ATOM 321 C ASP A 23 -3.626 -1.869 -8.784 1.00 0.00 C ATOM 322 O ASP A 23 -3.248 -3.022 -8.986 1.00 0.00 O ATOM 323 CB ASP A 23 -1.489 -0.641 -8.553 1.00 0.00 C ATOM 324 CG ASP A 23 -1.101 0.838 -8.598 1.00 0.00 C ATOM 325 OD1 ASP A 23 -2.024 1.671 -8.477 1.00 0.00 O ATOM 326 OD2 ASP A 23 0.112 1.102 -8.752 1.00 0.00 O ATOM 0 H ASP A 23 -2.210 -2.515 -6.635 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.359 -0.003 -7.699 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.704 -1.192 -8.035 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.526 -1.023 -9.573 1.00 0.00 H new ATOM 331 N LEU A 24 -4.717 -1.334 -9.311 1.00 0.00 N ATOM 332 CA LEU A 24 -5.574 -2.103 -10.198 1.00 0.00 C ATOM 333 C LEU A 24 -5.110 -1.909 -11.643 1.00 0.00 C ATOM 334 O LEU A 24 -5.301 -2.787 -12.483 1.00 0.00 O ATOM 335 CB LEU A 24 -7.043 -1.740 -9.970 1.00 0.00 C ATOM 336 CG LEU A 24 -7.312 -0.329 -9.444 1.00 0.00 C ATOM 337 CD1 LEU A 24 -8.689 0.169 -9.887 1.00 0.00 C ATOM 338 CD2 LEU A 24 -7.143 -0.269 -7.925 1.00 0.00 C ATOM 0 H LEU A 24 -5.028 -0.377 -9.141 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.494 -3.167 -9.977 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.577 -1.863 -10.912 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.468 -2.456 -9.266 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.572 0.343 -9.878 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.854 1.174 -9.499 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.736 0.188 -10.976 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.459 -0.500 -9.502 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.340 0.745 -7.577 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.844 -0.957 -7.453 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.124 -0.552 -7.661 1.00 0.00 H new ATOM 350 N ILE A 25 -4.508 -0.755 -11.888 1.00 0.00 N ATOM 351 CA ILE A 25 -4.015 -0.435 -13.216 1.00 0.00 C ATOM 352 C ILE A 25 -3.442 -1.699 -13.861 1.00 0.00 C ATOM 353 O ILE A 25 -3.994 -2.207 -14.836 1.00 0.00 O ATOM 354 CB ILE A 25 -3.022 0.727 -13.154 1.00 0.00 C ATOM 355 CG1 ILE A 25 -3.690 1.991 -12.607 1.00 0.00 C ATOM 356 CG2 ILE A 25 -2.372 0.967 -14.518 1.00 0.00 C ATOM 357 CD1 ILE A 25 -3.239 2.272 -11.173 1.00 0.00 C ATOM 0 H ILE A 25 -4.350 -0.030 -11.189 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.831 -0.093 -13.852 1.00 0.00 H new ATOM 0 HB ILE A 25 -2.225 0.458 -12.461 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.443 2.841 -13.243 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -4.773 1.875 -12.635 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.671 1.798 -14.446 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.839 0.069 -14.830 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.142 1.205 -15.251 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.728 3.175 -10.808 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.509 1.430 -10.535 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.158 2.411 -11.152 1.00 0.00 H new ATOM 369 N SER A 26 -2.343 -2.170 -13.290 1.00 0.00 N ATOM 370 CA SER A 26 -1.690 -3.365 -13.797 1.00 0.00 C ATOM 371 C SER A 26 -1.605 -4.422 -12.694 1.00 0.00 C ATOM 372 O SER A 26 -1.770 -5.613 -12.957 1.00 0.00 O ATOM 373 CB SER A 26 -0.293 -3.044 -14.333 1.00 0.00 C ATOM 374 OG SER A 26 -0.203 -3.245 -15.741 1.00 0.00 O ATOM 0 H SER A 26 -1.888 -1.746 -12.481 1.00 0.00 H new ATOM 0 HA SER A 26 -2.285 -3.756 -14.622 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.043 -2.009 -14.098 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.442 -3.672 -13.829 1.00 0.00 H new ATOM 0 HG SER A 26 0.703 -3.028 -16.045 1.00 0.00 H new ATOM 380 N GLY A 27 -1.347 -3.949 -11.484 1.00 0.00 N ATOM 381 CA GLY A 27 -1.238 -4.839 -10.340 1.00 0.00 C ATOM 382 C GLY A 27 0.056 -4.582 -9.566 1.00 0.00 C ATOM 383 O GLY A 27 0.843 -5.500 -9.343 1.00 0.00 O ATOM 0 H GLY A 27 -1.210 -2.961 -11.270 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.094 -4.696 -9.681 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.264 -5.875 -10.677 1.00 0.00 H new ATOM 387 N ALA A 28 0.236 -3.327 -9.178 1.00 0.00 N ATOM 388 CA ALA A 28 1.422 -2.937 -8.434 1.00 0.00 C ATOM 389 C ALA A 28 1.073 -2.828 -6.948 1.00 0.00 C ATOM 390 O ALA A 28 -0.094 -2.931 -6.572 1.00 0.00 O ATOM 391 CB ALA A 28 1.973 -1.628 -9.001 1.00 0.00 C ATOM 0 H ALA A 28 -0.419 -2.568 -9.365 1.00 0.00 H new ATOM 0 HA ALA A 28 2.204 -3.690 -8.535 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.862 -1.336 -8.443 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.232 -1.767 -10.051 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.217 -0.847 -8.914 1.00 0.00 H new ATOM 397 N SER A 29 2.105 -2.620 -6.145 1.00 0.00 N ATOM 398 CA SER A 29 1.922 -2.496 -4.708 1.00 0.00 C ATOM 399 C SER A 29 2.998 -1.580 -4.121 1.00 0.00 C ATOM 400 O SER A 29 4.143 -1.595 -4.570 1.00 0.00 O ATOM 401 CB SER A 29 1.962 -3.865 -4.028 1.00 0.00 C ATOM 402 OG SER A 29 3.109 -4.620 -4.411 1.00 0.00 O ATOM 0 H SER A 29 3.071 -2.534 -6.461 1.00 0.00 H new ATOM 0 HA SER A 29 0.941 -2.058 -4.524 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.960 -3.732 -2.946 1.00 0.00 H new ATOM 0 HB3 SER A 29 1.060 -4.422 -4.282 1.00 0.00 H new ATOM 0 HG SER A 29 3.098 -5.487 -3.954 1.00 0.00 H new ATOM 408 N GLN A 30 2.592 -0.805 -3.127 1.00 0.00 N ATOM 409 CA GLN A 30 3.507 0.116 -2.474 1.00 0.00 C ATOM 410 C GLN A 30 2.972 0.506 -1.094 1.00 0.00 C ATOM 411 O GLN A 30 1.761 0.546 -0.882 1.00 0.00 O ATOM 412 CB GLN A 30 3.748 1.355 -3.338 1.00 0.00 C ATOM 413 CG GLN A 30 4.169 2.549 -2.480 1.00 0.00 C ATOM 414 CD GLN A 30 4.841 3.628 -3.332 1.00 0.00 C ATOM 415 OE1 GLN A 30 4.575 4.870 -2.941 1.00 0.00 O flip ATOM 416 NE2 GLN A 30 5.553 3.349 -4.283 1.00 0.00 N flip ATOM 0 H GLN A 30 1.641 -0.796 -2.757 1.00 0.00 H new ATOM 0 HA GLN A 30 4.465 -0.387 -2.343 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.521 1.143 -4.076 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.840 1.601 -3.889 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.296 2.967 -1.980 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.855 2.217 -1.700 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.716 2.373 -4.529 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.985 4.092 -4.832 1.00 0.00 H new ATOM 425 N TRP A 31 3.902 0.783 -0.191 1.00 0.00 N ATOM 426 CA TRP A 31 3.540 1.168 1.162 1.00 0.00 C ATOM 427 C TRP A 31 3.201 2.660 1.154 1.00 0.00 C ATOM 428 O TRP A 31 2.096 3.051 1.527 1.00 0.00 O ATOM 429 CB TRP A 31 4.653 0.812 2.150 1.00 0.00 C ATOM 430 CG TRP A 31 5.155 -0.628 2.029 1.00 0.00 C ATOM 431 CD1 TRP A 31 6.382 -1.048 1.690 1.00 0.00 C ATOM 432 CD2 TRP A 31 4.389 -1.828 2.263 1.00 0.00 C ATOM 433 NE1 TRP A 31 6.462 -2.425 1.688 1.00 0.00 N ATOM 434 CE2 TRP A 31 5.212 -2.915 2.047 1.00 0.00 C ATOM 435 CE3 TRP A 31 3.046 -1.990 2.644 1.00 0.00 C ATOM 436 CZ2 TRP A 31 4.783 -4.241 2.187 1.00 0.00 C ATOM 437 CZ3 TRP A 31 2.633 -3.321 2.779 1.00 0.00 C ATOM 438 CH2 TRP A 31 3.448 -4.426 2.566 1.00 0.00 C ATOM 0 H TRP A 31 4.905 0.748 -0.371 1.00 0.00 H new ATOM 0 HA TRP A 31 2.664 0.614 1.500 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.491 1.492 1.998 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.290 0.975 3.165 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.204 -0.391 1.449 1.00 0.00 H new ATOM 0 HE1 TRP A 31 7.287 -2.981 1.464 1.00 0.00 H new ATOM 0 HE3 TRP A 31 2.385 -1.154 2.819 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 5.446 -5.075 2.012 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 1.609 -3.502 3.069 1.00 0.00 H new ATOM 0 HH2 TRP A 31 3.053 -5.423 2.692 1.00 0.00 H new ATOM 449 N GLU A 32 4.172 3.452 0.726 1.00 0.00 N ATOM 450 CA GLU A 32 3.991 4.893 0.665 1.00 0.00 C ATOM 451 C GLU A 32 2.704 5.234 -0.088 1.00 0.00 C ATOM 452 O GLU A 32 2.146 4.389 -0.787 1.00 0.00 O ATOM 453 CB GLU A 32 5.201 5.571 0.018 1.00 0.00 C ATOM 454 CG GLU A 32 6.362 5.680 1.008 1.00 0.00 C ATOM 455 CD GLU A 32 7.670 6.010 0.285 1.00 0.00 C ATOM 456 OE1 GLU A 32 7.646 6.962 -0.525 1.00 0.00 O ATOM 457 OE2 GLU A 32 8.663 5.303 0.558 1.00 0.00 O ATOM 0 H GLU A 32 5.087 3.124 0.418 1.00 0.00 H new ATOM 0 HA GLU A 32 3.905 5.272 1.683 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.516 5.002 -0.857 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.922 6.565 -0.332 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.145 6.453 1.745 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.470 4.742 1.552 1.00 0.00 H new ATOM 464 N LYS A 33 2.269 6.474 0.080 1.00 0.00 N ATOM 465 CA LYS A 33 1.057 6.938 -0.575 1.00 0.00 C ATOM 466 C LYS A 33 1.422 7.583 -1.914 1.00 0.00 C ATOM 467 O LYS A 33 2.228 8.511 -1.961 1.00 0.00 O ATOM 468 CB LYS A 33 0.264 7.857 0.355 1.00 0.00 C ATOM 469 CG LYS A 33 -1.227 7.829 0.012 1.00 0.00 C ATOM 470 CD LYS A 33 -1.938 9.070 0.556 1.00 0.00 C ATOM 471 CE LYS A 33 -2.278 8.903 2.038 1.00 0.00 C ATOM 472 NZ LYS A 33 -3.743 8.945 2.242 1.00 0.00 N ATOM 0 H LYS A 33 2.734 7.172 0.660 1.00 0.00 H new ATOM 0 HA LYS A 33 0.397 6.099 -0.794 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.409 7.546 1.390 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.641 8.877 0.273 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.354 7.777 -1.069 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.683 6.932 0.430 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.303 9.945 0.422 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.851 9.249 -0.012 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.881 7.956 2.404 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.801 9.693 2.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.956 8.830 3.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.113 9.859 1.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.191 8.175 1.704 1.00 0.00 H new ATOM 486 N PRO A 34 0.793 7.053 -2.997 1.00 0.00 N ATOM 487 CA PRO A 34 1.043 7.567 -4.333 1.00 0.00 C ATOM 488 C PRO A 34 0.344 8.912 -4.542 1.00 0.00 C ATOM 489 O PRO A 34 -0.826 9.068 -4.195 1.00 0.00 O ATOM 490 CB PRO A 34 0.539 6.483 -5.272 1.00 0.00 C ATOM 491 CG PRO A 34 -0.392 5.613 -4.444 1.00 0.00 C ATOM 492 CD PRO A 34 -0.168 5.954 -2.979 1.00 0.00 C ATOM 0 HA PRO A 34 2.098 7.773 -4.514 1.00 0.00 H new ATOM 0 HB2 PRO A 34 0.014 6.917 -6.123 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.367 5.898 -5.673 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.430 5.792 -4.723 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.190 4.557 -4.626 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.099 6.250 -2.494 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.220 5.097 -2.428 1.00 0.00 H new ATOM 500 N GLU A 35 1.090 9.848 -5.110 1.00 0.00 N ATOM 501 CA GLU A 35 0.556 11.174 -5.370 1.00 0.00 C ATOM 502 C GLU A 35 -0.752 11.075 -6.157 1.00 0.00 C ATOM 503 O GLU A 35 -0.739 10.841 -7.364 1.00 0.00 O ATOM 504 CB GLU A 35 1.577 12.041 -6.111 1.00 0.00 C ATOM 505 CG GLU A 35 1.449 13.510 -5.702 1.00 0.00 C ATOM 506 CD GLU A 35 2.702 13.985 -4.964 1.00 0.00 C ATOM 507 OE1 GLU A 35 3.797 13.523 -5.350 1.00 0.00 O ATOM 508 OE2 GLU A 35 2.536 14.800 -4.031 1.00 0.00 O ATOM 0 H GLU A 35 2.060 9.714 -5.397 1.00 0.00 H new ATOM 0 HA GLU A 35 0.347 11.653 -4.414 1.00 0.00 H new ATOM 0 HB2 GLU A 35 2.585 11.686 -5.896 1.00 0.00 H new ATOM 0 HB3 GLU A 35 1.428 11.945 -7.187 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.289 14.125 -6.588 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.576 13.638 -5.063 1.00 0.00 H new ATOM 515 N GLY A 36 -1.852 11.260 -5.440 1.00 0.00 N ATOM 516 CA GLY A 36 -3.166 11.194 -6.056 1.00 0.00 C ATOM 517 C GLY A 36 -4.166 10.485 -5.141 1.00 0.00 C ATOM 518 O GLY A 36 -5.328 10.880 -5.060 1.00 0.00 O ATOM 0 H GLY A 36 -1.859 11.455 -4.439 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -3.520 12.201 -6.275 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.100 10.665 -7.007 1.00 0.00 H new ATOM 522 N PHE A 37 -3.678 9.450 -4.473 1.00 0.00 N ATOM 523 CA PHE A 37 -4.514 8.682 -3.566 1.00 0.00 C ATOM 524 C PHE A 37 -5.291 9.604 -2.624 1.00 0.00 C ATOM 525 O PHE A 37 -5.002 10.797 -2.539 1.00 0.00 O ATOM 526 CB PHE A 37 -3.581 7.796 -2.739 1.00 0.00 C ATOM 527 CG PHE A 37 -4.261 6.562 -2.142 1.00 0.00 C ATOM 528 CD1 PHE A 37 -4.945 5.707 -2.948 1.00 0.00 C ATOM 529 CD2 PHE A 37 -4.180 6.321 -0.806 1.00 0.00 C ATOM 530 CE1 PHE A 37 -5.576 4.562 -2.394 1.00 0.00 C ATOM 531 CE2 PHE A 37 -4.811 5.176 -0.253 1.00 0.00 C ATOM 532 CZ PHE A 37 -5.496 4.320 -1.059 1.00 0.00 C ATOM 0 H PHE A 37 -2.714 9.125 -4.542 1.00 0.00 H new ATOM 0 HA PHE A 37 -5.236 8.094 -4.133 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -2.752 7.472 -3.368 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.155 8.390 -1.931 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -5.008 5.899 -4.009 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -3.636 7.000 -0.166 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.120 3.883 -3.034 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.747 4.984 0.808 1.00 0.00 H new ATOM 0 HZ PHE A 37 -5.976 3.449 -0.638 1.00 0.00 H new