USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 325 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 29 GLN : amide:sc= -1.1 K(o=-1.1,f=-2.2) USER MOD Set 1.2: A 33 ASN : amide:sc= 0 K(o=-1.1,f=-2.2) USER MOD Set 2.1: A 6 GLN : amide:sc= -0.106 K(o=0.81,f=-0.11) USER MOD Set 2.2: A 9 HIS : no HD1:sc=-0.000374 X(o=0.81,f=0.81) USER MOD Set 2.3: A 10 ASN : amide:sc= 0.916 K(o=0.81,f=-3.7!) USER MOD Single : A 1 SER N :NH3+ -108:sc= 0.251 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= -0.225 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 147:sc= -0.839 (180deg=-1.35) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.0454 X(o=-0.045,f=-0.33) USER MOD Single : A 16 ASN : amide:sc= 0.0314 X(o=0.031,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.105 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -171:sc= 0.086 (180deg=0.0835) USER MOD Single : A 27 LYS NZ :NH3+ 134:sc= -0.219 (180deg=-2.1!) USER MOD Single : A 32 HIS : no HD1:sc= -0.866 K(o=-0.87,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 16.683 -2.613 4.236 1.00 0.00 N ATOM 2 CA SER A 1 15.751 -3.774 4.074 1.00 0.00 C ATOM 3 C SER A 1 16.375 -5.035 4.710 1.00 0.00 C ATOM 4 O SER A 1 16.896 -5.904 4.025 1.00 0.00 O ATOM 5 CB SER A 1 15.464 -4.008 2.579 1.00 0.00 C ATOM 6 OG SER A 1 14.799 -2.869 2.043 1.00 0.00 O ATOM 0 H1 SER A 1 16.298 -1.955 4.943 1.00 0.00 H new ATOM 0 H2 SER A 1 17.613 -2.956 4.552 1.00 0.00 H new ATOM 0 H3 SER A 1 16.787 -2.121 3.325 1.00 0.00 H new ATOM 0 HA SER A 1 14.810 -3.557 4.579 1.00 0.00 H new ATOM 0 HB2 SER A 1 16.396 -4.186 2.042 1.00 0.00 H new ATOM 0 HB3 SER A 1 14.847 -4.897 2.450 1.00 0.00 H new ATOM 0 HG SER A 1 14.617 -3.014 1.091 1.00 0.00 H new ATOM 14 N VAL A 2 16.324 -5.123 6.027 1.00 0.00 N ATOM 15 CA VAL A 2 16.905 -6.308 6.762 1.00 0.00 C ATOM 16 C VAL A 2 16.017 -6.658 7.978 1.00 0.00 C ATOM 17 O VAL A 2 15.593 -7.792 8.120 1.00 0.00 O ATOM 18 CB VAL A 2 18.362 -6.027 7.225 1.00 0.00 C ATOM 19 CG1 VAL A 2 19.325 -6.251 6.056 1.00 0.00 C ATOM 20 CG2 VAL A 2 18.534 -4.583 7.741 1.00 0.00 C ATOM 0 H VAL A 2 15.901 -4.418 6.630 1.00 0.00 H new ATOM 0 HA VAL A 2 16.930 -7.155 6.076 1.00 0.00 H new ATOM 0 HB VAL A 2 18.584 -6.712 8.043 1.00 0.00 H new ATOM 0 HG11 VAL A 2 20.346 -6.053 6.383 1.00 0.00 H new ATOM 0 HG12 VAL A 2 19.247 -7.283 5.713 1.00 0.00 H new ATOM 0 HG13 VAL A 2 19.069 -5.577 5.239 1.00 0.00 H new ATOM 0 HG21 VAL A 2 19.567 -4.429 8.054 1.00 0.00 H new ATOM 0 HG22 VAL A 2 18.288 -3.880 6.945 1.00 0.00 H new ATOM 0 HG23 VAL A 2 17.869 -4.418 8.589 1.00 0.00 H new ATOM 30 N SER A 3 15.730 -5.692 8.843 1.00 0.00 N ATOM 31 CA SER A 3 14.866 -5.948 10.047 1.00 0.00 C ATOM 32 C SER A 3 14.352 -4.596 10.589 1.00 0.00 C ATOM 33 O SER A 3 14.834 -4.085 11.593 1.00 0.00 O ATOM 34 CB SER A 3 15.682 -6.692 11.120 1.00 0.00 C ATOM 35 OG SER A 3 14.794 -7.262 12.074 1.00 0.00 O ATOM 0 H SER A 3 16.064 -4.732 8.758 1.00 0.00 H new ATOM 0 HA SER A 3 14.013 -6.569 9.774 1.00 0.00 H new ATOM 0 HB2 SER A 3 16.287 -7.472 10.658 1.00 0.00 H new ATOM 0 HB3 SER A 3 16.370 -6.004 11.612 1.00 0.00 H new ATOM 0 HG SER A 3 15.310 -7.738 12.758 1.00 0.00 H new ATOM 41 N GLU A 4 13.388 -4.008 9.906 1.00 0.00 N ATOM 42 CA GLU A 4 12.826 -2.677 10.332 1.00 0.00 C ATOM 43 C GLU A 4 11.369 -2.809 10.840 1.00 0.00 C ATOM 44 O GLU A 4 10.807 -1.824 11.291 1.00 0.00 O ATOM 45 CB GLU A 4 12.860 -1.706 9.135 1.00 0.00 C ATOM 46 CG GLU A 4 14.302 -1.559 8.609 1.00 0.00 C ATOM 47 CD GLU A 4 14.426 -2.179 7.207 1.00 0.00 C ATOM 48 OE1 GLU A 4 14.231 -3.379 7.080 1.00 0.00 O ATOM 49 OE2 GLU A 4 14.728 -1.446 6.284 1.00 0.00 O ATOM 0 H GLU A 4 12.964 -4.398 9.064 1.00 0.00 H new ATOM 0 HA GLU A 4 13.437 -2.297 11.151 1.00 0.00 H new ATOM 0 HB2 GLU A 4 12.211 -2.074 8.340 1.00 0.00 H new ATOM 0 HB3 GLU A 4 12.474 -0.732 9.436 1.00 0.00 H new ATOM 0 HG2 GLU A 4 14.577 -0.505 8.573 1.00 0.00 H new ATOM 0 HG3 GLU A 4 14.997 -2.047 9.292 1.00 0.00 H new ATOM 56 N ILE A 5 10.756 -4.003 10.768 1.00 0.00 N ATOM 57 CA ILE A 5 9.327 -4.228 11.232 1.00 0.00 C ATOM 58 C ILE A 5 8.346 -3.595 10.221 1.00 0.00 C ATOM 59 O ILE A 5 7.574 -4.302 9.596 1.00 0.00 O ATOM 60 CB ILE A 5 9.086 -3.671 12.662 1.00 0.00 C ATOM 61 CG1 ILE A 5 10.111 -4.273 13.644 1.00 0.00 C ATOM 62 CG2 ILE A 5 7.670 -4.039 13.131 1.00 0.00 C ATOM 63 CD1 ILE A 5 10.861 -3.151 14.367 1.00 0.00 C ATOM 0 H ILE A 5 11.205 -4.841 10.398 1.00 0.00 H new ATOM 0 HA ILE A 5 9.151 -5.303 11.278 1.00 0.00 H new ATOM 0 HB ILE A 5 9.198 -2.587 12.638 1.00 0.00 H new ATOM 0 HG12 ILE A 5 9.603 -4.909 14.369 1.00 0.00 H new ATOM 0 HG13 ILE A 5 10.816 -4.905 13.105 1.00 0.00 H new ATOM 0 HG21 ILE A 5 7.506 -3.646 14.134 1.00 0.00 H new ATOM 0 HG22 ILE A 5 6.937 -3.609 12.448 1.00 0.00 H new ATOM 0 HG23 ILE A 5 7.561 -5.123 13.144 1.00 0.00 H new ATOM 0 HD11 ILE A 5 11.583 -3.583 15.059 1.00 0.00 H new ATOM 0 HD12 ILE A 5 11.383 -2.533 13.637 1.00 0.00 H new ATOM 0 HD13 ILE A 5 10.151 -2.537 14.921 1.00 0.00 H new ATOM 75 N GLN A 6 8.385 -2.280 10.046 1.00 0.00 N ATOM 76 CA GLN A 6 7.473 -1.596 9.063 1.00 0.00 C ATOM 77 C GLN A 6 7.846 -2.003 7.624 1.00 0.00 C ATOM 78 O GLN A 6 6.970 -2.176 6.796 1.00 0.00 O ATOM 79 CB GLN A 6 7.578 -0.069 9.215 1.00 0.00 C ATOM 80 CG GLN A 6 6.401 0.448 10.055 1.00 0.00 C ATOM 81 CD GLN A 6 5.124 0.486 9.203 1.00 0.00 C ATOM 82 OE1 GLN A 6 4.407 -0.492 9.123 1.00 0.00 O ATOM 83 NE2 GLN A 6 4.808 1.576 8.557 1.00 0.00 N ATOM 0 H GLN A 6 9.015 -1.654 10.548 1.00 0.00 H new ATOM 0 HA GLN A 6 6.447 -1.903 9.267 1.00 0.00 H new ATOM 0 HB2 GLN A 6 8.522 0.195 9.692 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.573 0.405 8.234 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.251 -0.196 10.921 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.625 1.445 10.434 1.00 0.00 H new ATOM 0 HE21 GLN A 6 5.407 2.399 8.622 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.962 1.604 7.988 1.00 0.00 H new ATOM 92 N LEU A 7 9.135 -2.181 7.329 1.00 0.00 N ATOM 93 CA LEU A 7 9.561 -2.611 5.950 1.00 0.00 C ATOM 94 C LEU A 7 8.956 -3.998 5.650 1.00 0.00 C ATOM 95 O LEU A 7 8.377 -4.200 4.599 1.00 0.00 O ATOM 96 CB LEU A 7 11.098 -2.678 5.863 1.00 0.00 C ATOM 97 CG LEU A 7 11.529 -2.857 4.394 1.00 0.00 C ATOM 98 CD1 LEU A 7 12.496 -1.739 3.990 1.00 0.00 C ATOM 99 CD2 LEU A 7 12.217 -4.215 4.222 1.00 0.00 C ATOM 0 H LEU A 7 9.900 -2.045 7.989 1.00 0.00 H new ATOM 0 HA LEU A 7 9.206 -1.887 5.217 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.535 -1.767 6.272 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.470 -3.507 6.465 1.00 0.00 H new ATOM 0 HG LEU A 7 10.646 -2.812 3.757 1.00 0.00 H new ATOM 0 HD11 LEU A 7 12.795 -1.874 2.951 1.00 0.00 H new ATOM 0 HD12 LEU A 7 12.003 -0.773 4.103 1.00 0.00 H new ATOM 0 HD13 LEU A 7 13.379 -1.773 4.629 1.00 0.00 H new ATOM 0 HD21 LEU A 7 12.521 -4.340 3.183 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.096 -4.262 4.865 1.00 0.00 H new ATOM 0 HD23 LEU A 7 11.524 -5.011 4.495 1.00 0.00 H new ATOM 111 N MET A 8 9.058 -4.932 6.591 1.00 0.00 N ATOM 112 CA MET A 8 8.459 -6.304 6.402 1.00 0.00 C ATOM 113 C MET A 8 6.919 -6.190 6.341 1.00 0.00 C ATOM 114 O MET A 8 6.285 -6.850 5.534 1.00 0.00 O ATOM 115 CB MET A 8 8.862 -7.218 7.572 1.00 0.00 C ATOM 116 CG MET A 8 10.274 -7.775 7.343 1.00 0.00 C ATOM 117 SD MET A 8 11.468 -6.837 8.332 1.00 0.00 S ATOM 118 CE MET A 8 12.630 -6.453 6.999 1.00 0.00 C ATOM 0 H MET A 8 9.534 -4.796 7.483 1.00 0.00 H new ATOM 0 HA MET A 8 8.830 -6.732 5.471 1.00 0.00 H new ATOM 0 HB2 MET A 8 8.830 -6.660 8.508 1.00 0.00 H new ATOM 0 HB3 MET A 8 8.150 -8.038 7.665 1.00 0.00 H new ATOM 0 HG2 MET A 8 10.308 -8.829 7.617 1.00 0.00 H new ATOM 0 HG3 MET A 8 10.533 -7.712 6.286 1.00 0.00 H new ATOM 0 HE1 MET A 8 13.083 -5.478 7.181 1.00 0.00 H new ATOM 0 HE2 MET A 8 13.409 -7.214 6.965 1.00 0.00 H new ATOM 0 HE3 MET A 8 12.099 -6.435 6.047 1.00 0.00 H new ATOM 128 N HIS A 9 6.327 -5.337 7.178 1.00 0.00 N ATOM 129 CA HIS A 9 4.832 -5.132 7.179 1.00 0.00 C ATOM 130 C HIS A 9 4.375 -4.657 5.781 1.00 0.00 C ATOM 131 O HIS A 9 3.394 -5.151 5.248 1.00 0.00 O ATOM 132 CB HIS A 9 4.465 -4.071 8.241 1.00 0.00 C ATOM 133 CG HIS A 9 2.973 -3.843 8.264 1.00 0.00 C ATOM 134 ND1 HIS A 9 2.085 -4.783 8.762 1.00 0.00 N ATOM 135 CD2 HIS A 9 2.202 -2.789 7.839 1.00 0.00 C ATOM 136 CE1 HIS A 9 0.844 -4.281 8.624 1.00 0.00 C ATOM 137 NE2 HIS A 9 0.859 -3.068 8.066 1.00 0.00 N ATOM 0 H HIS A 9 6.829 -4.773 7.864 1.00 0.00 H new ATOM 0 HA HIS A 9 4.332 -6.070 7.417 1.00 0.00 H new ATOM 0 HB2 HIS A 9 4.804 -4.398 9.224 1.00 0.00 H new ATOM 0 HB3 HIS A 9 4.979 -3.135 8.022 1.00 0.00 H new ATOM 0 HD2 HIS A 9 2.582 -1.880 7.395 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -0.055 -4.797 8.928 1.00 0.00 H new ATOM 0 HE2 HIS A 9 0.058 -2.474 7.852 1.00 0.00 H new ATOM 145 N ASN A 10 5.091 -3.715 5.191 1.00 0.00 N ATOM 146 CA ASN A 10 4.732 -3.203 3.831 1.00 0.00 C ATOM 147 C ASN A 10 5.617 -3.928 2.791 1.00 0.00 C ATOM 148 O ASN A 10 6.476 -3.331 2.160 1.00 0.00 O ATOM 149 CB ASN A 10 4.959 -1.676 3.779 1.00 0.00 C ATOM 150 CG ASN A 10 4.052 -0.966 4.797 1.00 0.00 C ATOM 151 OD1 ASN A 10 2.973 -0.528 4.460 1.00 0.00 O ATOM 152 ND2 ASN A 10 4.446 -0.828 6.034 1.00 0.00 N ATOM 0 H ASN A 10 5.916 -3.280 5.604 1.00 0.00 H new ATOM 0 HA ASN A 10 3.683 -3.397 3.610 1.00 0.00 H new ATOM 0 HB2 ASN A 10 6.004 -1.449 3.993 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.751 -1.305 2.776 1.00 0.00 H new ATOM 0 HD21 ASN A 10 3.847 -0.354 6.710 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.353 -1.194 6.324 1.00 0.00 H new ATOM 159 N LEU A 11 5.416 -5.230 2.628 1.00 0.00 N ATOM 160 CA LEU A 11 6.239 -6.022 1.652 1.00 0.00 C ATOM 161 C LEU A 11 5.442 -7.249 1.150 1.00 0.00 C ATOM 162 O LEU A 11 5.713 -8.384 1.522 1.00 0.00 O ATOM 163 CB LEU A 11 7.552 -6.460 2.341 1.00 0.00 C ATOM 164 CG LEU A 11 8.731 -6.328 1.365 1.00 0.00 C ATOM 165 CD1 LEU A 11 9.151 -4.857 1.249 1.00 0.00 C ATOM 166 CD2 LEU A 11 9.913 -7.151 1.884 1.00 0.00 C ATOM 0 H LEU A 11 4.715 -5.771 3.133 1.00 0.00 H new ATOM 0 HA LEU A 11 6.479 -5.405 0.786 1.00 0.00 H new ATOM 0 HB2 LEU A 11 7.731 -5.846 3.224 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.466 -7.492 2.682 1.00 0.00 H new ATOM 0 HG LEU A 11 8.427 -6.694 0.384 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.987 -4.771 0.555 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.312 -4.267 0.880 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.453 -4.486 2.229 1.00 0.00 H new ATOM 0 HD21 LEU A 11 10.751 -7.059 1.193 1.00 0.00 H new ATOM 0 HD22 LEU A 11 10.210 -6.782 2.866 1.00 0.00 H new ATOM 0 HD23 LEU A 11 9.621 -8.198 1.963 1.00 0.00 H new ATOM 178 N GLY A 12 4.464 -7.021 0.288 1.00 0.00 N ATOM 179 CA GLY A 12 3.646 -8.152 -0.274 1.00 0.00 C ATOM 180 C GLY A 12 4.302 -8.624 -1.576 1.00 0.00 C ATOM 181 O GLY A 12 3.813 -8.321 -2.650 1.00 0.00 O ATOM 0 H GLY A 12 4.200 -6.095 -0.049 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.591 -8.972 0.442 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.624 -7.824 -0.462 1.00 0.00 H new ATOM 185 N LYS A 13 5.430 -9.333 -1.467 1.00 0.00 N ATOM 186 CA LYS A 13 6.215 -9.831 -2.665 1.00 0.00 C ATOM 187 C LYS A 13 6.854 -8.622 -3.383 1.00 0.00 C ATOM 188 O LYS A 13 8.037 -8.371 -3.227 1.00 0.00 O ATOM 189 CB LYS A 13 5.322 -10.650 -3.629 1.00 0.00 C ATOM 190 CG LYS A 13 5.485 -12.144 -3.333 1.00 0.00 C ATOM 191 CD LYS A 13 4.893 -12.964 -4.484 1.00 0.00 C ATOM 192 CE LYS A 13 5.000 -14.462 -4.166 1.00 0.00 C ATOM 193 NZ LYS A 13 3.764 -14.923 -3.462 1.00 0.00 N ATOM 0 H LYS A 13 5.843 -9.590 -0.571 1.00 0.00 H new ATOM 0 HA LYS A 13 7.001 -10.503 -2.322 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.279 -10.357 -3.512 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.598 -10.441 -4.663 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.540 -12.387 -3.205 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.984 -12.397 -2.398 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.849 -12.690 -4.639 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.422 -12.741 -5.411 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.137 -15.029 -5.087 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.875 -14.649 -3.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.843 -15.938 -3.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.651 -14.392 -2.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.937 -14.760 -4.071 1.00 0.00 H new ATOM 207 N HIS A 14 6.071 -7.856 -4.123 1.00 0.00 N ATOM 208 CA HIS A 14 6.594 -6.628 -4.820 1.00 0.00 C ATOM 209 C HIS A 14 5.841 -5.358 -4.317 1.00 0.00 C ATOM 210 O HIS A 14 5.970 -4.296 -4.904 1.00 0.00 O ATOM 211 CB HIS A 14 6.422 -6.787 -6.351 1.00 0.00 C ATOM 212 CG HIS A 14 4.964 -6.953 -6.721 1.00 0.00 C ATOM 213 ND1 HIS A 14 4.136 -5.872 -6.977 1.00 0.00 N ATOM 214 CD2 HIS A 14 4.180 -8.069 -6.875 1.00 0.00 C ATOM 215 CE1 HIS A 14 2.916 -6.355 -7.270 1.00 0.00 C ATOM 216 NE2 HIS A 14 2.888 -7.689 -7.222 1.00 0.00 N ATOM 0 H HIS A 14 5.078 -8.035 -4.274 1.00 0.00 H new ATOM 0 HA HIS A 14 7.653 -6.511 -4.591 1.00 0.00 H new ATOM 0 HB2 HIS A 14 6.832 -5.914 -6.859 1.00 0.00 H new ATOM 0 HB3 HIS A 14 6.989 -7.652 -6.696 1.00 0.00 H new ATOM 0 HD2 HIS A 14 4.515 -9.087 -6.746 1.00 0.00 H new ATOM 0 HE1 HIS A 14 2.063 -5.739 -7.514 1.00 0.00 H new ATOM 0 HE2 HIS A 14 2.090 -8.299 -7.401 1.00 0.00 H new ATOM 224 N LEU A 15 5.062 -5.464 -3.237 1.00 0.00 N ATOM 225 CA LEU A 15 4.306 -4.290 -2.701 1.00 0.00 C ATOM 226 C LEU A 15 5.132 -3.619 -1.592 1.00 0.00 C ATOM 227 O LEU A 15 5.048 -3.975 -0.428 1.00 0.00 O ATOM 228 CB LEU A 15 2.935 -4.767 -2.182 1.00 0.00 C ATOM 229 CG LEU A 15 1.811 -4.218 -3.079 1.00 0.00 C ATOM 230 CD1 LEU A 15 2.023 -4.636 -4.542 1.00 0.00 C ATOM 231 CD2 LEU A 15 0.465 -4.758 -2.590 1.00 0.00 C ATOM 0 H LEU A 15 4.928 -6.328 -2.712 1.00 0.00 H new ATOM 0 HA LEU A 15 4.134 -3.553 -3.485 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.901 -5.856 -2.169 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.789 -4.431 -1.155 1.00 0.00 H new ATOM 0 HG LEU A 15 1.823 -3.129 -3.023 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.216 -4.236 -5.155 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.977 -4.246 -4.897 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.027 -5.724 -4.613 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.334 -4.371 -3.223 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.471 -5.847 -2.638 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.298 -4.441 -1.561 1.00 0.00 H new ATOM 243 N ASN A 16 5.958 -2.670 -1.982 1.00 0.00 N ATOM 244 CA ASN A 16 6.860 -1.956 -1.015 1.00 0.00 C ATOM 245 C ASN A 16 6.121 -0.811 -0.292 1.00 0.00 C ATOM 246 O ASN A 16 6.035 -0.819 0.923 1.00 0.00 O ATOM 247 CB ASN A 16 8.077 -1.391 -1.769 1.00 0.00 C ATOM 248 CG ASN A 16 8.870 -2.535 -2.419 1.00 0.00 C ATOM 249 OD1 ASN A 16 9.713 -3.137 -1.786 1.00 0.00 O ATOM 250 ND2 ASN A 16 8.635 -2.865 -3.663 1.00 0.00 N ATOM 0 H ASN A 16 6.046 -2.355 -2.948 1.00 0.00 H new ATOM 0 HA ASN A 16 7.187 -2.674 -0.263 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.747 -0.687 -2.533 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.717 -0.839 -1.081 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.159 -3.625 -4.097 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.928 -2.362 -4.199 1.00 0.00 H new ATOM 257 N SER A 17 5.614 0.184 -1.011 1.00 0.00 N ATOM 258 CA SER A 17 4.915 1.333 -0.328 1.00 0.00 C ATOM 259 C SER A 17 3.810 1.930 -1.225 1.00 0.00 C ATOM 260 O SER A 17 2.644 1.705 -0.965 1.00 0.00 O ATOM 261 CB SER A 17 5.945 2.417 0.055 1.00 0.00 C ATOM 262 OG SER A 17 6.771 2.730 -1.066 1.00 0.00 O ATOM 0 H SER A 17 5.656 0.246 -2.028 1.00 0.00 H new ATOM 0 HA SER A 17 4.438 0.956 0.577 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.429 3.314 0.398 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.561 2.067 0.883 1.00 0.00 H new ATOM 0 HG SER A 17 7.419 3.420 -0.812 1.00 0.00 H new ATOM 268 N MET A 18 4.163 2.693 -2.259 1.00 0.00 N ATOM 269 CA MET A 18 3.120 3.320 -3.165 1.00 0.00 C ATOM 270 C MET A 18 2.289 2.232 -3.885 1.00 0.00 C ATOM 271 O MET A 18 1.087 2.372 -4.037 1.00 0.00 O ATOM 272 CB MET A 18 3.792 4.258 -4.198 1.00 0.00 C ATOM 273 CG MET A 18 4.803 3.501 -5.078 1.00 0.00 C ATOM 274 SD MET A 18 5.580 4.659 -6.235 1.00 0.00 S ATOM 275 CE MET A 18 6.920 5.212 -5.151 1.00 0.00 C ATOM 0 H MET A 18 5.128 2.906 -2.511 1.00 0.00 H new ATOM 0 HA MET A 18 2.445 3.911 -2.546 1.00 0.00 H new ATOM 0 HB2 MET A 18 3.028 4.712 -4.829 1.00 0.00 H new ATOM 0 HB3 MET A 18 4.299 5.070 -3.677 1.00 0.00 H new ATOM 0 HG2 MET A 18 5.562 3.028 -4.455 1.00 0.00 H new ATOM 0 HG3 MET A 18 4.300 2.705 -5.626 1.00 0.00 H new ATOM 0 HE1 MET A 18 7.534 5.944 -5.676 1.00 0.00 H new ATOM 0 HE2 MET A 18 6.499 5.667 -4.255 1.00 0.00 H new ATOM 0 HE3 MET A 18 7.536 4.358 -4.869 1.00 0.00 H new ATOM 285 N GLU A 19 2.921 1.148 -4.296 1.00 0.00 N ATOM 286 CA GLU A 19 2.189 0.021 -4.972 1.00 0.00 C ATOM 287 C GLU A 19 1.298 -0.729 -3.949 1.00 0.00 C ATOM 288 O GLU A 19 0.304 -1.321 -4.327 1.00 0.00 O ATOM 289 CB GLU A 19 3.195 -0.942 -5.647 1.00 0.00 C ATOM 290 CG GLU A 19 4.209 -1.507 -4.637 1.00 0.00 C ATOM 291 CD GLU A 19 5.546 -0.756 -4.729 1.00 0.00 C ATOM 292 OE1 GLU A 19 5.700 0.232 -4.029 1.00 0.00 O ATOM 293 OE2 GLU A 19 6.403 -1.200 -5.473 1.00 0.00 O ATOM 0 H GLU A 19 3.924 0.997 -4.189 1.00 0.00 H new ATOM 0 HA GLU A 19 1.542 0.432 -5.747 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.653 -1.763 -6.117 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.726 -0.416 -6.440 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.808 -1.423 -3.627 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.369 -2.568 -4.830 1.00 0.00 H new ATOM 300 N ARG A 20 1.635 -0.685 -2.661 1.00 0.00 N ATOM 301 CA ARG A 20 0.802 -1.368 -1.616 1.00 0.00 C ATOM 302 C ARG A 20 -0.348 -0.456 -1.198 1.00 0.00 C ATOM 303 O ARG A 20 -1.492 -0.829 -1.320 1.00 0.00 O ATOM 304 CB ARG A 20 1.684 -1.733 -0.406 1.00 0.00 C ATOM 305 CG ARG A 20 1.071 -2.919 0.351 1.00 0.00 C ATOM 306 CD ARG A 20 1.936 -3.264 1.568 1.00 0.00 C ATOM 307 NE ARG A 20 1.596 -2.346 2.700 1.00 0.00 N ATOM 308 CZ ARG A 20 0.686 -2.682 3.580 1.00 0.00 C ATOM 309 NH1 ARG A 20 -0.576 -2.412 3.346 1.00 0.00 N ATOM 310 NH2 ARG A 20 1.041 -3.276 4.694 1.00 0.00 N ATOM 0 H ARG A 20 2.457 -0.200 -2.300 1.00 0.00 H new ATOM 0 HA ARG A 20 0.381 -2.287 -2.024 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.690 -1.986 -0.742 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.776 -0.875 0.259 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.059 -2.673 0.671 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.995 -3.783 -0.309 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.770 -4.300 1.864 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.992 -3.170 1.315 1.00 0.00 H new ATOM 0 HE ARG A 20 2.077 -1.451 2.787 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.845 -1.942 2.482 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.288 -2.672 4.028 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.025 -3.476 4.874 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.333 -3.538 5.380 1.00 0.00 H new ATOM 324 N VAL A 21 -0.055 0.734 -0.731 1.00 0.00 N ATOM 325 CA VAL A 21 -1.133 1.703 -0.315 1.00 0.00 C ATOM 326 C VAL A 21 -2.218 1.832 -1.427 1.00 0.00 C ATOM 327 O VAL A 21 -3.396 1.826 -1.122 1.00 0.00 O ATOM 328 CB VAL A 21 -0.475 3.074 -0.028 1.00 0.00 C ATOM 329 CG1 VAL A 21 0.251 3.569 -1.283 1.00 0.00 C ATOM 330 CG2 VAL A 21 -1.530 4.103 0.405 1.00 0.00 C ATOM 0 H VAL A 21 0.896 1.085 -0.617 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.630 1.338 0.584 1.00 0.00 H new ATOM 0 HB VAL A 21 0.242 2.954 0.784 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.714 4.535 -1.079 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.020 2.850 -1.565 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.464 3.675 -2.099 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.046 5.060 0.602 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.266 4.225 -0.389 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.027 3.755 1.310 1.00 0.00 H new ATOM 340 N GLU A 22 -1.829 1.907 -2.705 1.00 0.00 N ATOM 341 CA GLU A 22 -2.844 1.995 -3.817 1.00 0.00 C ATOM 342 C GLU A 22 -3.546 0.633 -3.977 1.00 0.00 C ATOM 343 O GLU A 22 -4.745 0.587 -4.144 1.00 0.00 O ATOM 344 CB GLU A 22 -2.179 2.403 -5.143 1.00 0.00 C ATOM 345 CG GLU A 22 -3.031 3.479 -5.853 1.00 0.00 C ATOM 346 CD GLU A 22 -4.476 2.984 -6.066 1.00 0.00 C ATOM 347 OE1 GLU A 22 -4.686 2.182 -6.961 1.00 0.00 O ATOM 348 OE2 GLU A 22 -5.347 3.413 -5.324 1.00 0.00 O ATOM 0 H GLU A 22 -0.856 1.910 -3.012 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.577 2.759 -3.559 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.177 2.788 -4.953 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -2.069 1.531 -5.788 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.039 4.393 -5.259 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.582 3.728 -6.815 1.00 0.00 H new ATOM 355 N TRP A 23 -2.806 -0.468 -3.873 1.00 0.00 N ATOM 356 CA TRP A 23 -3.415 -1.855 -3.946 1.00 0.00 C ATOM 357 C TRP A 23 -4.560 -1.934 -2.933 1.00 0.00 C ATOM 358 O TRP A 23 -5.636 -2.390 -3.238 1.00 0.00 O ATOM 359 CB TRP A 23 -2.325 -2.880 -3.536 1.00 0.00 C ATOM 360 CG TRP A 23 -2.790 -4.325 -3.542 1.00 0.00 C ATOM 361 CD1 TRP A 23 -2.300 -5.233 -4.377 1.00 0.00 C ATOM 362 CD2 TRP A 23 -3.729 -5.056 -2.680 1.00 0.00 C ATOM 363 NE1 TRP A 23 -2.888 -6.457 -4.141 1.00 0.00 N ATOM 364 CE2 TRP A 23 -3.772 -6.398 -3.097 1.00 0.00 C ATOM 365 CE3 TRP A 23 -4.546 -4.698 -1.612 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -4.586 -7.334 -2.469 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -5.370 -5.638 -0.977 1.00 0.00 C ATOM 368 CH2 TRP A 23 -5.388 -6.955 -1.405 1.00 0.00 C ATOM 0 H TRP A 23 -1.795 -0.461 -3.739 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.782 -2.064 -4.951 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.477 -2.781 -4.214 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.966 -2.631 -2.538 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.551 -5.041 -5.131 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.689 -7.302 -4.677 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.545 -3.675 -1.265 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.593 -8.358 -2.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.994 -5.333 -0.150 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.021 -7.679 -0.914 1.00 0.00 H new ATOM 379 N LEU A 24 -4.286 -1.497 -1.725 1.00 0.00 N ATOM 380 CA LEU A 24 -5.274 -1.537 -0.606 1.00 0.00 C ATOM 381 C LEU A 24 -6.341 -0.435 -0.800 1.00 0.00 C ATOM 382 O LEU A 24 -7.494 -0.639 -0.460 1.00 0.00 O ATOM 383 CB LEU A 24 -4.489 -1.351 0.717 1.00 0.00 C ATOM 384 CG LEU A 24 -3.651 -2.620 1.129 1.00 0.00 C ATOM 385 CD1 LEU A 24 -4.563 -3.835 1.335 1.00 0.00 C ATOM 386 CD2 LEU A 24 -2.559 -3.024 0.097 1.00 0.00 C ATOM 0 H LEU A 24 -3.383 -1.100 -1.464 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.804 -2.489 -0.583 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.818 -0.498 0.616 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.190 -1.112 1.517 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.153 -2.331 2.055 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.961 -4.698 1.619 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.283 -3.620 2.124 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.094 -4.052 0.408 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.028 -3.906 0.456 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.029 -3.248 -0.861 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.854 -2.202 -0.028 1.00 0.00 H new ATOM 398 N ARG A 25 -5.977 0.703 -1.378 1.00 0.00 N ATOM 399 CA ARG A 25 -6.971 1.807 -1.646 1.00 0.00 C ATOM 400 C ARG A 25 -7.964 1.341 -2.728 1.00 0.00 C ATOM 401 O ARG A 25 -9.169 1.410 -2.546 1.00 0.00 O ATOM 402 CB ARG A 25 -6.234 3.049 -2.172 1.00 0.00 C ATOM 403 CG ARG A 25 -6.002 4.062 -1.046 1.00 0.00 C ATOM 404 CD ARG A 25 -4.640 4.756 -1.232 1.00 0.00 C ATOM 405 NE ARG A 25 -4.461 5.226 -2.649 1.00 0.00 N ATOM 406 CZ ARG A 25 -5.145 6.243 -3.110 1.00 0.00 C ATOM 407 NH1 ARG A 25 -4.887 7.456 -2.681 1.00 0.00 N ATOM 408 NH2 ARG A 25 -6.079 6.045 -4.011 1.00 0.00 N ATOM 0 H ARG A 25 -5.024 0.911 -1.676 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.497 2.048 -0.722 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.278 2.754 -2.604 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.815 3.512 -2.969 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.800 4.804 -1.044 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.033 3.558 -0.080 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.565 5.604 -0.552 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.838 4.066 -0.970 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.799 4.747 -3.259 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.154 7.607 -1.988 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.420 8.248 -3.040 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.270 5.102 -4.349 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.614 6.834 -4.373 1.00 0.00 H new ATOM 422 N LYS A 26 -7.443 0.862 -3.850 1.00 0.00 N ATOM 423 CA LYS A 26 -8.306 0.375 -4.976 1.00 0.00 C ATOM 424 C LYS A 26 -9.032 -0.914 -4.562 1.00 0.00 C ATOM 425 O LYS A 26 -10.228 -1.017 -4.745 1.00 0.00 O ATOM 426 CB LYS A 26 -7.436 0.102 -6.220 1.00 0.00 C ATOM 427 CG LYS A 26 -7.896 0.982 -7.390 1.00 0.00 C ATOM 428 CD LYS A 26 -9.122 0.351 -8.075 1.00 0.00 C ATOM 429 CE LYS A 26 -10.398 1.101 -7.666 1.00 0.00 C ATOM 430 NZ LYS A 26 -11.433 0.128 -7.210 1.00 0.00 N ATOM 0 H LYS A 26 -6.441 0.791 -4.027 1.00 0.00 H new ATOM 0 HA LYS A 26 -9.045 1.141 -5.213 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.389 0.304 -5.993 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.505 -0.950 -6.497 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.145 1.980 -7.029 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.086 1.096 -8.110 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.002 0.386 -9.158 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.203 -0.700 -7.797 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.175 1.809 -6.868 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.776 1.680 -8.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.340 0.621 -7.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.545 -0.620 -7.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.137 -0.296 -6.308 1.00 0.00 H new ATOM 444 N LYS A 27 -8.315 -1.885 -4.003 1.00 0.00 N ATOM 445 CA LYS A 27 -8.947 -3.186 -3.563 1.00 0.00 C ATOM 446 C LYS A 27 -10.104 -2.923 -2.576 1.00 0.00 C ATOM 447 O LYS A 27 -11.148 -3.546 -2.681 1.00 0.00 O ATOM 448 CB LYS A 27 -7.883 -4.081 -2.898 1.00 0.00 C ATOM 449 CG LYS A 27 -8.454 -5.485 -2.632 1.00 0.00 C ATOM 450 CD LYS A 27 -7.887 -6.541 -3.618 1.00 0.00 C ATOM 451 CE LYS A 27 -7.869 -6.045 -5.080 1.00 0.00 C ATOM 452 NZ LYS A 27 -9.265 -5.863 -5.602 1.00 0.00 N ATOM 0 H LYS A 27 -7.311 -1.826 -3.834 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.350 -3.692 -4.440 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.006 -4.154 -3.541 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.554 -3.631 -1.961 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.222 -5.783 -1.609 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.540 -5.456 -2.717 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.874 -6.806 -3.316 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.486 -7.449 -3.555 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.328 -5.101 -5.141 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.334 -6.760 -5.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.335 -4.950 -6.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.491 -6.633 -6.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.937 -5.879 -4.809 1.00 0.00 H new ATOM 466 N LEU A 28 -9.930 -2.001 -1.639 1.00 0.00 N ATOM 467 CA LEU A 28 -11.025 -1.679 -0.656 1.00 0.00 C ATOM 468 C LEU A 28 -12.242 -1.101 -1.407 1.00 0.00 C ATOM 469 O LEU A 28 -13.365 -1.491 -1.144 1.00 0.00 O ATOM 470 CB LEU A 28 -10.517 -0.656 0.375 1.00 0.00 C ATOM 471 CG LEU A 28 -11.490 -0.572 1.566 1.00 0.00 C ATOM 472 CD1 LEU A 28 -10.698 -0.406 2.865 1.00 0.00 C ATOM 473 CD2 LEU A 28 -12.428 0.629 1.388 1.00 0.00 C ATOM 0 H LEU A 28 -9.074 -1.460 -1.517 1.00 0.00 H new ATOM 0 HA LEU A 28 -11.321 -2.591 -0.138 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.526 -0.944 0.726 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -10.418 0.324 -0.093 1.00 0.00 H new ATOM 0 HG LEU A 28 -12.079 -1.488 1.610 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -11.388 -0.347 3.707 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -10.035 -1.261 2.999 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -10.106 0.508 2.816 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -13.114 0.683 2.233 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -11.840 1.546 1.338 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -12.997 0.513 0.466 1.00 0.00 H new ATOM 485 N GLN A 29 -12.021 -0.188 -2.343 1.00 0.00 N ATOM 486 CA GLN A 29 -13.164 0.411 -3.119 1.00 0.00 C ATOM 487 C GLN A 29 -13.372 -0.321 -4.473 1.00 0.00 C ATOM 488 O GLN A 29 -13.939 0.244 -5.399 1.00 0.00 O ATOM 489 CB GLN A 29 -12.879 1.908 -3.356 1.00 0.00 C ATOM 490 CG GLN A 29 -12.938 2.672 -2.022 1.00 0.00 C ATOM 491 CD GLN A 29 -14.389 2.757 -1.523 1.00 0.00 C ATOM 492 OE1 GLN A 29 -14.877 1.848 -0.881 1.00 0.00 O ATOM 493 NE2 GLN A 29 -15.106 3.814 -1.793 1.00 0.00 N ATOM 0 H GLN A 29 -11.098 0.164 -2.599 1.00 0.00 H new ATOM 0 HA GLN A 29 -14.081 0.296 -2.541 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -11.897 2.032 -3.812 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -13.609 2.320 -4.053 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.319 2.169 -1.279 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.531 3.675 -2.150 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -14.702 4.580 -2.331 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -16.070 3.874 -1.465 1.00 0.00 H new ATOM 502 N ASP A 30 -12.953 -1.577 -4.591 1.00 0.00 N ATOM 503 CA ASP A 30 -13.156 -2.342 -5.867 1.00 0.00 C ATOM 504 C ASP A 30 -14.572 -2.932 -5.856 1.00 0.00 C ATOM 505 O ASP A 30 -15.327 -2.741 -6.792 1.00 0.00 O ATOM 506 CB ASP A 30 -12.108 -3.472 -5.992 1.00 0.00 C ATOM 507 CG ASP A 30 -11.069 -3.126 -7.074 1.00 0.00 C ATOM 508 OD1 ASP A 30 -11.461 -2.906 -8.209 1.00 0.00 O ATOM 509 OD2 ASP A 30 -9.894 -3.094 -6.750 1.00 0.00 O ATOM 0 H ASP A 30 -12.480 -2.097 -3.852 1.00 0.00 H new ATOM 0 HA ASP A 30 -13.035 -1.675 -6.721 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -11.609 -3.621 -5.034 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -12.604 -4.410 -6.242 1.00 0.00 H new ATOM 514 N VAL A 31 -14.939 -3.622 -4.787 1.00 0.00 N ATOM 515 CA VAL A 31 -16.321 -4.209 -4.678 1.00 0.00 C ATOM 516 C VAL A 31 -17.198 -3.287 -3.801 1.00 0.00 C ATOM 517 O VAL A 31 -18.377 -3.137 -4.069 1.00 0.00 O ATOM 518 CB VAL A 31 -16.275 -5.627 -4.071 1.00 0.00 C ATOM 519 CG1 VAL A 31 -17.601 -6.340 -4.365 1.00 0.00 C ATOM 520 CG2 VAL A 31 -15.129 -6.441 -4.694 1.00 0.00 C ATOM 0 H VAL A 31 -14.335 -3.802 -3.985 1.00 0.00 H new ATOM 0 HA VAL A 31 -16.749 -4.285 -5.678 1.00 0.00 H new ATOM 0 HB VAL A 31 -16.113 -5.545 -2.996 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -17.577 -7.343 -3.939 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -18.423 -5.777 -3.922 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -17.747 -6.407 -5.443 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -15.111 -7.438 -4.255 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -15.283 -6.521 -5.770 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -14.180 -5.941 -4.499 1.00 0.00 H new ATOM 530 N HIS A 32 -16.626 -2.654 -2.773 1.00 0.00 N ATOM 531 CA HIS A 32 -17.417 -1.715 -1.891 1.00 0.00 C ATOM 532 C HIS A 32 -17.941 -0.548 -2.742 1.00 0.00 C ATOM 533 O HIS A 32 -19.120 -0.236 -2.701 1.00 0.00 O ATOM 534 CB HIS A 32 -16.529 -1.165 -0.765 1.00 0.00 C ATOM 535 CG HIS A 32 -16.311 -2.226 0.281 1.00 0.00 C ATOM 536 ND1 HIS A 32 -17.050 -2.270 1.451 1.00 0.00 N ATOM 537 CD2 HIS A 32 -15.439 -3.283 0.349 1.00 0.00 C ATOM 538 CE1 HIS A 32 -16.614 -3.321 2.166 1.00 0.00 C ATOM 539 NE2 HIS A 32 -15.631 -3.972 1.540 1.00 0.00 N ATOM 0 H HIS A 32 -15.644 -2.753 -2.514 1.00 0.00 H new ATOM 0 HA HIS A 32 -18.251 -2.259 -1.448 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -15.571 -0.840 -1.171 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -16.998 -0.290 -0.315 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -14.713 -3.540 -0.408 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -17.011 -3.604 3.130 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -15.129 -4.798 1.866 1.00 0.00 H new ATOM 547 N ASN A 33 -17.078 0.065 -3.543 1.00 0.00 N ATOM 548 CA ASN A 33 -17.517 1.183 -4.441 1.00 0.00 C ATOM 549 C ASN A 33 -17.909 0.575 -5.813 1.00 0.00 C ATOM 550 O ASN A 33 -17.377 0.938 -6.855 1.00 0.00 O ATOM 551 CB ASN A 33 -16.371 2.203 -4.585 1.00 0.00 C ATOM 552 CG ASN A 33 -16.946 3.598 -4.850 1.00 0.00 C ATOM 553 OD1 ASN A 33 -17.176 4.355 -3.931 1.00 0.00 O ATOM 554 ND2 ASN A 33 -17.192 3.974 -6.077 1.00 0.00 N ATOM 0 H ASN A 33 -16.087 -0.169 -3.606 1.00 0.00 H new ATOM 0 HA ASN A 33 -18.378 1.706 -4.024 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -15.767 2.215 -3.678 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -15.712 1.910 -5.403 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -17.576 4.901 -6.259 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -17.000 3.340 -6.853 1.00 0.00 H new ATOM 561 N PHE A 34 -18.840 -0.368 -5.799 1.00 0.00 N ATOM 562 CA PHE A 34 -19.302 -1.051 -7.055 1.00 0.00 C ATOM 563 C PHE A 34 -20.632 -1.784 -6.769 1.00 0.00 C ATOM 564 O PHE A 34 -21.631 -1.522 -7.416 1.00 0.00 O ATOM 565 CB PHE A 34 -18.225 -2.058 -7.514 1.00 0.00 C ATOM 566 CG PHE A 34 -18.641 -2.727 -8.807 1.00 0.00 C ATOM 567 CD1 PHE A 34 -18.480 -2.059 -10.028 1.00 0.00 C ATOM 568 CD2 PHE A 34 -19.189 -4.016 -8.784 1.00 0.00 C ATOM 569 CE1 PHE A 34 -18.867 -2.680 -11.221 1.00 0.00 C ATOM 570 CE2 PHE A 34 -19.575 -4.636 -9.976 1.00 0.00 C ATOM 571 CZ PHE A 34 -19.414 -3.967 -11.195 1.00 0.00 C ATOM 0 H PHE A 34 -19.303 -0.694 -4.951 1.00 0.00 H new ATOM 0 HA PHE A 34 -19.460 -0.317 -7.845 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -17.274 -1.544 -7.653 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -18.070 -2.811 -6.741 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -18.057 -1.065 -10.049 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -19.314 -4.532 -7.843 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -18.743 -2.165 -12.162 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -19.997 -5.630 -9.956 1.00 0.00 H new ATOM 0 HZ PHE A 34 -19.712 -4.445 -12.116 1.00 0.00 H new ATOM 581 N VAL A 35 -20.638 -2.693 -5.801 1.00 0.00 N ATOM 582 CA VAL A 35 -21.890 -3.448 -5.452 1.00 0.00 C ATOM 583 C VAL A 35 -22.059 -3.528 -3.910 1.00 0.00 C ATOM 584 O VAL A 35 -23.097 -3.140 -3.403 1.00 0.00 O ATOM 585 CB VAL A 35 -21.871 -4.855 -6.118 1.00 0.00 C ATOM 586 CG1 VAL A 35 -20.643 -5.677 -5.692 1.00 0.00 C ATOM 587 CG2 VAL A 35 -23.147 -5.627 -5.750 1.00 0.00 C ATOM 0 H VAL A 35 -19.822 -2.939 -5.240 1.00 0.00 H new ATOM 0 HA VAL A 35 -22.756 -2.915 -5.844 1.00 0.00 H new ATOM 0 HB VAL A 35 -21.820 -4.703 -7.196 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -20.670 -6.651 -6.180 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -19.734 -5.151 -5.983 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -20.653 -5.813 -4.611 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -23.126 -6.610 -6.220 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -23.202 -5.743 -4.668 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -24.020 -5.076 -6.101 1.00 0.00 H new ATOM 597 N ALA A 36 -21.057 -4.008 -3.168 1.00 0.00 N ATOM 598 CA ALA A 36 -21.170 -4.097 -1.662 1.00 0.00 C ATOM 599 C ALA A 36 -19.874 -4.675 -1.049 1.00 0.00 C ATOM 600 O ALA A 36 -19.181 -3.990 -0.316 1.00 0.00 O ATOM 601 CB ALA A 36 -22.359 -4.996 -1.269 1.00 0.00 C ATOM 0 H ALA A 36 -20.170 -4.339 -3.548 1.00 0.00 H new ATOM 0 HA ALA A 36 -21.329 -3.090 -1.276 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -22.429 -5.052 -0.183 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -23.281 -4.576 -1.671 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -22.208 -5.996 -1.675 1.00 0.00 H new ATOM 607 N LEU A 37 -19.559 -5.935 -1.328 1.00 0.00 N ATOM 608 CA LEU A 37 -18.325 -6.580 -0.750 1.00 0.00 C ATOM 609 C LEU A 37 -17.965 -7.846 -1.553 1.00 0.00 C ATOM 610 O LEU A 37 -18.838 -8.611 -1.936 1.00 0.00 O ATOM 611 CB LEU A 37 -18.598 -6.969 0.715 1.00 0.00 C ATOM 612 CG LEU A 37 -17.304 -6.880 1.541 1.00 0.00 C ATOM 613 CD1 LEU A 37 -17.639 -6.448 2.972 1.00 0.00 C ATOM 614 CD2 LEU A 37 -16.612 -8.247 1.578 1.00 0.00 C ATOM 0 H LEU A 37 -20.110 -6.542 -1.935 1.00 0.00 H new ATOM 0 HA LEU A 37 -17.494 -5.876 -0.801 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -19.354 -6.308 1.139 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -18.998 -7.982 0.761 1.00 0.00 H new ATOM 0 HG LEU A 37 -16.638 -6.150 1.081 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -16.722 -6.385 3.557 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -18.125 -5.473 2.953 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -18.309 -7.179 3.425 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -15.696 -8.175 2.165 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -17.278 -8.980 2.033 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -16.369 -8.559 0.562 1.00 0.00 H new ATOM 626 N GLY A 38 -16.684 -8.067 -1.799 1.00 0.00 N ATOM 627 CA GLY A 38 -16.237 -9.280 -2.569 1.00 0.00 C ATOM 628 C GLY A 38 -15.202 -10.058 -1.750 1.00 0.00 C ATOM 629 O GLY A 38 -14.059 -10.188 -2.157 1.00 0.00 O ATOM 0 H GLY A 38 -15.928 -7.453 -1.496 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -17.093 -9.917 -2.791 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -15.807 -8.978 -3.524 1.00 0.00 H new ATOM 633 N ALA A 39 -15.600 -10.570 -0.597 1.00 0.00 N ATOM 634 CA ALA A 39 -14.658 -11.349 0.282 1.00 0.00 C ATOM 635 C ALA A 39 -15.458 -12.217 1.276 1.00 0.00 C ATOM 636 O ALA A 39 -15.193 -13.406 1.332 1.00 0.00 O ATOM 637 CB ALA A 39 -13.749 -10.378 1.053 1.00 0.00 C ATOM 638 OXT ALA A 39 -16.323 -11.681 1.963 1.00 0.00 O ATOM 0 H ALA A 39 -16.546 -10.479 -0.227 1.00 0.00 H new ATOM 0 HA ALA A 39 -14.045 -12.000 -0.341 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -13.068 -10.944 1.689 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -13.173 -9.780 0.347 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -14.360 -9.721 1.671 1.00 0.00 H new TER 644 ALA A 39