USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 242 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 1 HIS : no HD1:sc= -0.111 X(o=-0.11,f=-0.27) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0122 K(o=-0.012,f=-0.82) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 71:sc= 0.578 USER MOD Single : A 15 LYS NZ :NH3+ -147:sc= -1.16 (180deg=-2.62!) USER MOD Single : A 16 GLN : amide:sc= -0.139 X(o=-0.14,f=-0.14) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -161:sc= -1.26! (180deg=-1.65!) USER MOD Single : A 21 LYS NZ :NH3+ 160:sc= -0.0508 (180deg=-0.362) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -8.93! C(o=-8.9!,f=-12!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.123 K(o=-0.12,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -21.655 9.071 0.319 1.00 0.00 N ATOM 2 CA HIS A 1 -20.507 8.306 -0.155 1.00 0.00 C ATOM 3 C HIS A 1 -19.921 7.453 0.967 1.00 0.00 C ATOM 4 O HIS A 1 -19.479 7.975 1.990 1.00 0.00 O ATOM 5 CB HIS A 1 -19.435 9.246 -0.709 1.00 0.00 C ATOM 6 CG HIS A 1 -19.738 9.754 -2.085 1.00 0.00 C ATOM 7 ND1 HIS A 1 -20.292 8.968 -3.072 1.00 0.00 N ATOM 8 CD2 HIS A 1 -19.561 10.978 -2.635 1.00 0.00 C ATOM 9 CE1 HIS A 1 -20.443 9.686 -4.171 1.00 0.00 C ATOM 10 NE2 HIS A 1 -20.007 10.909 -3.932 1.00 0.00 N ATOM 0 H1 HIS A 1 -22.037 9.643 -0.461 1.00 0.00 H new ATOM 0 H2 HIS A 1 -22.389 8.419 0.662 1.00 0.00 H new ATOM 0 H3 HIS A 1 -21.359 9.697 1.095 1.00 0.00 H new ATOM 0 HA HIS A 1 -20.847 7.644 -0.951 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -19.323 10.094 -0.034 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -18.479 8.723 -0.726 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -19.146 11.847 -2.145 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -20.853 9.333 -5.105 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -20.002 11.678 -4.602 1.00 0.00 H new ATOM 19 N SER A 2 -19.923 6.139 0.767 1.00 0.00 N ATOM 20 CA SER A 2 -19.397 5.213 1.763 1.00 0.00 C ATOM 21 C SER A 2 -18.318 4.320 1.158 1.00 0.00 C ATOM 22 O SER A 2 -17.652 3.566 1.867 1.00 0.00 O ATOM 23 CB SER A 2 -20.525 4.354 2.337 1.00 0.00 C ATOM 24 OG SER A 2 -21.230 3.684 1.307 1.00 0.00 O ATOM 0 H SER A 2 -20.283 5.692 -0.076 1.00 0.00 H new ATOM 0 HA SER A 2 -18.951 5.798 2.567 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.112 3.624 3.034 1.00 0.00 H new ATOM 0 HB3 SER A 2 -21.212 4.982 2.904 1.00 0.00 H new ATOM 0 HG SER A 2 -21.945 3.140 1.700 1.00 0.00 H new ATOM 30 N ASP A 3 -18.153 4.411 -0.157 1.00 0.00 N ATOM 31 CA ASP A 3 -17.155 3.612 -0.859 1.00 0.00 C ATOM 32 C ASP A 3 -15.744 4.055 -0.484 1.00 0.00 C ATOM 33 O ASP A 3 -14.761 3.424 -0.874 1.00 0.00 O ATOM 34 CB ASP A 3 -17.353 3.723 -2.371 1.00 0.00 C ATOM 35 CG ASP A 3 -16.128 3.286 -3.150 1.00 0.00 C ATOM 36 OD1 ASP A 3 -15.590 2.200 -2.848 1.00 0.00 O ATOM 37 OD2 ASP A 3 -15.707 4.030 -4.060 1.00 0.00 O ATOM 0 H ASP A 3 -18.697 5.030 -0.758 1.00 0.00 H new ATOM 0 HA ASP A 3 -17.282 2.572 -0.560 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -18.206 3.113 -2.668 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -17.594 4.754 -2.628 1.00 0.00 H new ATOM 42 N ALA A 4 -15.651 5.143 0.273 1.00 0.00 N ATOM 43 CA ALA A 4 -14.361 5.669 0.700 1.00 0.00 C ATOM 44 C ALA A 4 -13.591 4.637 1.518 1.00 0.00 C ATOM 45 O ALA A 4 -12.372 4.519 1.397 1.00 0.00 O ATOM 46 CB ALA A 4 -14.552 6.947 1.504 1.00 0.00 C ATOM 0 H ALA A 4 -16.454 5.678 0.603 1.00 0.00 H new ATOM 0 HA ALA A 4 -13.776 5.897 -0.191 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -13.580 7.329 1.817 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -15.054 7.693 0.888 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -15.159 6.736 2.384 1.00 0.00 H new ATOM 52 N VAL A 5 -14.311 3.892 2.351 1.00 0.00 N ATOM 53 CA VAL A 5 -13.695 2.870 3.189 1.00 0.00 C ATOM 54 C VAL A 5 -13.052 1.779 2.341 1.00 0.00 C ATOM 55 O VAL A 5 -11.978 1.274 2.670 1.00 0.00 O ATOM 56 CB VAL A 5 -14.724 2.228 4.138 1.00 0.00 C ATOM 57 CG1 VAL A 5 -15.873 1.620 3.348 1.00 0.00 C ATOM 58 CG2 VAL A 5 -14.057 1.180 5.016 1.00 0.00 C ATOM 0 H VAL A 5 -15.321 3.977 2.463 1.00 0.00 H new ATOM 0 HA VAL A 5 -12.926 3.366 3.781 1.00 0.00 H new ATOM 0 HB VAL A 5 -15.131 3.006 4.784 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -16.590 1.171 4.036 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.367 2.398 2.766 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -15.487 0.854 2.675 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -14.799 0.737 5.680 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -13.622 0.403 4.388 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -13.272 1.649 5.610 1.00 0.00 H new ATOM 68 N PHE A 6 -13.716 1.419 1.247 1.00 0.00 N ATOM 69 CA PHE A 6 -13.209 0.386 0.351 1.00 0.00 C ATOM 70 C PHE A 6 -11.850 0.780 -0.220 1.00 0.00 C ATOM 71 O PHE A 6 -10.878 0.032 -0.114 1.00 0.00 O ATOM 72 CB PHE A 6 -14.201 0.138 -0.788 1.00 0.00 C ATOM 73 CG PHE A 6 -15.403 -0.662 -0.372 1.00 0.00 C ATOM 74 CD1 PHE A 6 -16.446 -0.062 0.314 1.00 0.00 C ATOM 75 CD2 PHE A 6 -15.488 -2.013 -0.668 1.00 0.00 C ATOM 76 CE1 PHE A 6 -17.554 -0.795 0.697 1.00 0.00 C ATOM 77 CE2 PHE A 6 -16.594 -2.750 -0.287 1.00 0.00 C ATOM 78 CZ PHE A 6 -17.627 -2.141 0.397 1.00 0.00 C ATOM 0 H PHE A 6 -14.606 1.827 0.960 1.00 0.00 H new ATOM 0 HA PHE A 6 -13.089 -0.532 0.926 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -14.533 1.097 -1.186 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -13.690 -0.383 -1.597 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -16.393 0.990 0.552 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -14.682 -2.495 -1.202 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -18.362 -0.315 1.230 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -16.650 -3.802 -0.524 1.00 0.00 H new ATOM 0 HZ PHE A 6 -18.491 -2.716 0.697 1.00 0.00 H new ATOM 88 N THR A 7 -11.790 1.961 -0.827 1.00 0.00 N ATOM 89 CA THR A 7 -10.552 2.455 -1.416 1.00 0.00 C ATOM 90 C THR A 7 -9.513 2.757 -0.342 1.00 0.00 C ATOM 91 O THR A 7 -8.324 2.499 -0.526 1.00 0.00 O ATOM 92 CB THR A 7 -10.795 3.727 -2.250 1.00 0.00 C ATOM 93 OG1 THR A 7 -9.578 4.139 -2.883 1.00 0.00 O ATOM 94 CG2 THR A 7 -11.325 4.854 -1.376 1.00 0.00 C ATOM 0 H THR A 7 -12.585 2.593 -0.923 1.00 0.00 H new ATOM 0 HA THR A 7 -10.177 1.667 -2.069 1.00 0.00 H new ATOM 0 HB THR A 7 -11.540 3.498 -3.012 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.742 4.947 -3.412 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.489 5.742 -1.987 1.00 0.00 H new ATOM 0 HG22 THR A 7 -12.267 4.549 -0.920 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.600 5.080 -0.594 1.00 0.00 H new ATOM 102 N ASP A 8 -9.970 3.303 0.779 1.00 0.00 N ATOM 103 CA ASP A 8 -9.080 3.639 1.885 1.00 0.00 C ATOM 104 C ASP A 8 -8.297 2.412 2.342 1.00 0.00 C ATOM 105 O ASP A 8 -7.090 2.484 2.569 1.00 0.00 O ATOM 106 CB ASP A 8 -9.879 4.214 3.054 1.00 0.00 C ATOM 107 CG ASP A 8 -9.191 3.998 4.388 1.00 0.00 C ATOM 108 OD1 ASP A 8 -7.963 4.215 4.464 1.00 0.00 O ATOM 109 OD2 ASP A 8 -9.880 3.613 5.355 1.00 0.00 O ATOM 0 H ASP A 8 -10.952 3.523 0.946 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.372 4.391 1.535 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.031 5.282 2.896 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -10.866 3.751 3.078 1.00 0.00 H new ATOM 114 N ASN A 9 -8.993 1.288 2.477 1.00 0.00 N ATOM 115 CA ASN A 9 -8.362 0.046 2.909 1.00 0.00 C ATOM 116 C ASN A 9 -7.264 -0.374 1.937 1.00 0.00 C ATOM 117 O ASN A 9 -6.177 -0.779 2.350 1.00 0.00 O ATOM 118 CB ASN A 9 -9.406 -1.066 3.027 1.00 0.00 C ATOM 119 CG ASN A 9 -8.929 -2.218 3.890 1.00 0.00 C ATOM 120 OD1 ASN A 9 -7.753 -2.297 4.245 1.00 0.00 O ATOM 121 ND2 ASN A 9 -9.842 -3.120 4.231 1.00 0.00 N ATOM 0 H ASN A 9 -9.993 1.211 2.294 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.911 0.218 3.886 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -10.324 -0.656 3.448 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.651 -1.438 2.032 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -9.579 -3.918 4.810 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -10.806 -3.015 3.914 1.00 0.00 H new ATOM 128 N TYR A 10 -7.555 -0.273 0.645 1.00 0.00 N ATOM 129 CA TYR A 10 -6.593 -0.644 -0.386 1.00 0.00 C ATOM 130 C TYR A 10 -5.398 0.305 -0.383 1.00 0.00 C ATOM 131 O TYR A 10 -4.250 -0.122 -0.510 1.00 0.00 O ATOM 132 CB TYR A 10 -7.260 -0.636 -1.762 1.00 0.00 C ATOM 133 CG TYR A 10 -8.548 -1.428 -1.815 1.00 0.00 C ATOM 134 CD1 TYR A 10 -8.662 -2.650 -1.164 1.00 0.00 C ATOM 135 CD2 TYR A 10 -9.650 -0.953 -2.516 1.00 0.00 C ATOM 136 CE1 TYR A 10 -9.836 -3.377 -1.210 1.00 0.00 C ATOM 137 CE2 TYR A 10 -10.828 -1.673 -2.566 1.00 0.00 C ATOM 138 CZ TYR A 10 -10.916 -2.884 -1.912 1.00 0.00 C ATOM 139 OH TYR A 10 -12.088 -3.604 -1.961 1.00 0.00 O ATOM 0 H TYR A 10 -8.449 0.063 0.287 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.236 -1.651 -0.168 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.465 0.395 -2.051 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.564 -1.041 -2.496 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.819 -3.038 -0.613 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.584 -0.005 -3.030 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.908 -4.326 -0.699 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.676 -1.289 -3.114 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.749 -3.116 -2.495 1.00 0.00 H new ATOM 149 N THR A 11 -5.676 1.596 -0.236 1.00 0.00 N ATOM 150 CA THR A 11 -4.627 2.607 -0.216 1.00 0.00 C ATOM 151 C THR A 11 -3.695 2.409 0.974 1.00 0.00 C ATOM 152 O THR A 11 -2.475 2.512 0.843 1.00 0.00 O ATOM 153 CB THR A 11 -5.217 4.029 -0.160 1.00 0.00 C ATOM 154 OG1 THR A 11 -6.080 4.246 -1.281 1.00 0.00 O ATOM 155 CG2 THR A 11 -4.111 5.074 -0.155 1.00 0.00 C ATOM 0 H THR A 11 -6.620 1.966 -0.129 1.00 0.00 H new ATOM 0 HA THR A 11 -4.061 2.493 -1.141 1.00 0.00 H new ATOM 0 HB THR A 11 -5.790 4.125 0.762 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.896 3.714 -1.174 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.552 6.070 -0.115 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.473 4.924 0.716 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.515 4.977 -1.062 1.00 0.00 H new ATOM 163 N ARG A 12 -4.276 2.122 2.134 1.00 0.00 N ATOM 164 CA ARG A 12 -3.497 1.910 3.348 1.00 0.00 C ATOM 165 C ARG A 12 -2.739 0.587 3.282 1.00 0.00 C ATOM 166 O ARG A 12 -1.567 0.512 3.654 1.00 0.00 O ATOM 167 CB ARG A 12 -4.410 1.927 4.575 1.00 0.00 C ATOM 168 CG ARG A 12 -3.694 1.582 5.871 1.00 0.00 C ATOM 169 CD ARG A 12 -4.680 1.271 6.986 1.00 0.00 C ATOM 170 NE ARG A 12 -5.153 2.482 7.652 1.00 0.00 N ATOM 171 CZ ARG A 12 -5.642 2.499 8.887 1.00 0.00 C ATOM 172 NH1 ARG A 12 -5.721 1.376 9.587 1.00 0.00 N ATOM 173 NH2 ARG A 12 -6.052 3.641 9.424 1.00 0.00 N ATOM 0 H ARG A 12 -5.284 2.031 2.259 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.773 2.720 3.432 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.859 2.916 4.670 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.225 1.220 4.421 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.042 0.723 5.710 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.057 2.415 6.169 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.531 0.727 6.576 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.206 0.617 7.717 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.105 3.363 7.141 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.406 0.497 9.177 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.097 1.391 10.535 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.992 4.507 8.888 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.427 3.653 10.372 1.00 0.00 H new ATOM 187 N LEU A 13 -3.416 -0.453 2.809 1.00 0.00 N ATOM 188 CA LEU A 13 -2.807 -1.774 2.695 1.00 0.00 C ATOM 189 C LEU A 13 -1.663 -1.761 1.686 1.00 0.00 C ATOM 190 O LEU A 13 -0.611 -2.357 1.918 1.00 0.00 O ATOM 191 CB LEU A 13 -3.856 -2.807 2.280 1.00 0.00 C ATOM 192 CG LEU A 13 -3.327 -4.198 1.928 1.00 0.00 C ATOM 193 CD1 LEU A 13 -3.286 -5.082 3.165 1.00 0.00 C ATOM 194 CD2 LEU A 13 -4.181 -4.835 0.842 1.00 0.00 C ATOM 0 H LEU A 13 -4.386 -0.408 2.498 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.404 -2.046 3.670 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.577 -2.909 3.091 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.399 -2.418 1.418 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.311 -4.094 1.548 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.907 -6.068 2.895 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.631 -4.633 3.911 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.291 -5.180 3.576 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.789 -5.824 0.605 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.209 -4.926 1.194 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.158 -4.211 -0.052 1.00 0.00 H new ATOM 206 N ARG A 14 -1.875 -1.076 0.567 1.00 0.00 N ATOM 207 CA ARG A 14 -0.861 -0.985 -0.477 1.00 0.00 C ATOM 208 C ARG A 14 0.420 -0.357 0.064 1.00 0.00 C ATOM 209 O ARG A 14 1.524 -0.746 -0.318 1.00 0.00 O ATOM 210 CB ARG A 14 -1.386 -0.164 -1.656 1.00 0.00 C ATOM 211 CG ARG A 14 -0.689 -0.473 -2.971 1.00 0.00 C ATOM 212 CD ARG A 14 -0.649 0.745 -3.881 1.00 0.00 C ATOM 213 NE ARG A 14 0.425 1.665 -3.517 1.00 0.00 N ATOM 214 CZ ARG A 14 1.694 1.487 -3.865 1.00 0.00 C ATOM 215 NH1 ARG A 14 2.046 0.430 -4.584 1.00 0.00 N ATOM 216 NH2 ARG A 14 2.615 2.369 -3.496 1.00 0.00 N ATOM 0 H ARG A 14 -2.740 -0.576 0.360 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.634 -1.995 -0.819 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.454 -0.348 -1.769 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.267 0.896 -1.432 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.327 -0.815 -2.774 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.207 -1.289 -3.476 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.515 0.422 -4.913 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.605 1.266 -3.831 1.00 0.00 H new ATOM 0 HE ARG A 14 0.187 2.489 -2.965 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.341 -0.249 -4.871 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.022 0.296 -4.850 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.348 3.185 -2.945 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.589 2.231 -3.764 1.00 0.00 H new ATOM 230 N LYS A 15 0.266 0.617 0.955 1.00 0.00 N ATOM 231 CA LYS A 15 1.409 1.299 1.549 1.00 0.00 C ATOM 232 C LYS A 15 2.334 0.305 2.246 1.00 0.00 C ATOM 233 O LYS A 15 3.554 0.378 2.106 1.00 0.00 O ATOM 234 CB LYS A 15 0.935 2.357 2.548 1.00 0.00 C ATOM 235 CG LYS A 15 2.028 2.843 3.483 1.00 0.00 C ATOM 236 CD LYS A 15 3.263 3.286 2.716 1.00 0.00 C ATOM 237 CE LYS A 15 3.071 4.662 2.098 1.00 0.00 C ATOM 238 NZ LYS A 15 2.259 4.602 0.851 1.00 0.00 N ATOM 0 H LYS A 15 -0.640 0.952 1.282 1.00 0.00 H new ATOM 0 HA LYS A 15 1.965 1.787 0.749 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.533 3.209 1.999 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.118 1.945 3.141 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.653 3.673 4.082 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.296 2.046 4.176 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.122 3.304 3.387 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.485 2.562 1.932 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.583 5.318 2.818 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.044 5.100 1.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.583 5.336 0.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.368 3.666 0.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.257 4.761 1.081 1.00 0.00 H new ATOM 252 N GLN A 16 1.743 -0.622 2.993 1.00 0.00 N ATOM 253 CA GLN A 16 2.515 -1.630 3.710 1.00 0.00 C ATOM 254 C GLN A 16 3.327 -2.484 2.742 1.00 0.00 C ATOM 255 O GLN A 16 4.512 -2.731 2.961 1.00 0.00 O ATOM 256 CB GLN A 16 1.587 -2.519 4.539 1.00 0.00 C ATOM 257 CG GLN A 16 1.298 -1.970 5.927 1.00 0.00 C ATOM 258 CD GLN A 16 2.517 -1.993 6.828 1.00 0.00 C ATOM 259 OE1 GLN A 16 3.108 -3.046 7.066 1.00 0.00 O ATOM 260 NE2 GLN A 16 2.899 -0.827 7.337 1.00 0.00 N ATOM 0 H GLN A 16 0.733 -0.696 3.117 1.00 0.00 H new ATOM 0 HA GLN A 16 3.205 -1.115 4.378 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.646 -2.646 4.004 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.035 -3.508 4.635 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.934 -0.946 5.840 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.500 -2.554 6.386 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.380 0.022 7.113 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.712 -0.781 7.952 1.00 0.00 H new ATOM 269 N MET A 17 2.679 -2.934 1.672 1.00 0.00 N ATOM 270 CA MET A 17 3.342 -3.760 0.669 1.00 0.00 C ATOM 271 C MET A 17 4.364 -2.946 -0.118 1.00 0.00 C ATOM 272 O MET A 17 5.418 -3.455 -0.496 1.00 0.00 O ATOM 273 CB MET A 17 2.311 -4.367 -0.285 1.00 0.00 C ATOM 274 CG MET A 17 1.240 -5.185 0.418 1.00 0.00 C ATOM 275 SD MET A 17 1.700 -6.918 0.606 1.00 0.00 S ATOM 276 CE MET A 17 0.363 -7.514 1.638 1.00 0.00 C ATOM 0 H MET A 17 1.697 -2.741 1.477 1.00 0.00 H new ATOM 0 HA MET A 17 3.866 -4.564 1.186 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.833 -3.565 -0.848 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.825 -5.001 -1.007 1.00 0.00 H new ATOM 0 HG2 MET A 17 1.048 -4.756 1.401 1.00 0.00 H new ATOM 0 HG3 MET A 17 0.310 -5.119 -0.146 1.00 0.00 H new ATOM 0 HE1 MET A 17 0.506 -8.575 1.843 1.00 0.00 H new ATOM 0 HE2 MET A 17 0.354 -6.961 2.577 1.00 0.00 H new ATOM 0 HE3 MET A 17 -0.587 -7.369 1.123 1.00 0.00 H new ATOM 286 N ALA A 18 4.043 -1.679 -0.361 1.00 0.00 N ATOM 287 CA ALA A 18 4.934 -0.795 -1.102 1.00 0.00 C ATOM 288 C ALA A 18 6.126 -0.376 -0.249 1.00 0.00 C ATOM 289 O ALA A 18 7.191 -0.047 -0.771 1.00 0.00 O ATOM 290 CB ALA A 18 4.175 0.431 -1.590 1.00 0.00 C ATOM 0 H ALA A 18 3.173 -1.242 -0.056 1.00 0.00 H new ATOM 0 HA ALA A 18 5.313 -1.342 -1.965 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.853 1.083 -2.142 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.360 0.118 -2.243 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.768 0.971 -0.735 1.00 0.00 H new ATOM 296 N VAL A 19 5.941 -0.391 1.067 1.00 0.00 N ATOM 297 CA VAL A 19 7.001 -0.013 1.994 1.00 0.00 C ATOM 298 C VAL A 19 8.202 -0.944 1.863 1.00 0.00 C ATOM 299 O VAL A 19 9.340 -0.493 1.733 1.00 0.00 O ATOM 300 CB VAL A 19 6.507 -0.033 3.452 1.00 0.00 C ATOM 301 CG1 VAL A 19 7.639 -0.411 4.395 1.00 0.00 C ATOM 302 CG2 VAL A 19 5.913 1.315 3.831 1.00 0.00 C ATOM 0 H VAL A 19 5.066 -0.661 1.516 1.00 0.00 H new ATOM 0 HA VAL A 19 7.301 1.002 1.735 1.00 0.00 H new ATOM 0 HB VAL A 19 5.725 -0.787 3.542 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.270 -0.420 5.421 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.013 -1.401 4.135 1.00 0.00 H new ATOM 0 HG13 VAL A 19 8.445 0.317 4.305 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.569 1.283 4.865 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.672 2.090 3.725 1.00 0.00 H new ATOM 0 HG23 VAL A 19 5.072 1.539 3.175 1.00 0.00 H new ATOM 312 N LYS A 20 7.941 -2.246 1.898 1.00 0.00 N ATOM 313 CA LYS A 20 8.999 -3.243 1.782 1.00 0.00 C ATOM 314 C LYS A 20 9.620 -3.217 0.389 1.00 0.00 C ATOM 315 O LYS A 20 10.830 -3.381 0.235 1.00 0.00 O ATOM 316 CB LYS A 20 8.447 -4.639 2.081 1.00 0.00 C ATOM 317 CG LYS A 20 7.628 -5.225 0.944 1.00 0.00 C ATOM 318 CD LYS A 20 6.587 -6.206 1.456 1.00 0.00 C ATOM 319 CE LYS A 20 5.699 -5.574 2.517 1.00 0.00 C ATOM 320 NZ LYS A 20 4.382 -6.262 2.621 1.00 0.00 N ATOM 0 H LYS A 20 7.005 -2.636 2.006 1.00 0.00 H new ATOM 0 HA LYS A 20 9.773 -3.002 2.510 1.00 0.00 H new ATOM 0 HB2 LYS A 20 9.278 -5.309 2.303 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.828 -4.592 2.977 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.134 -4.421 0.398 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.290 -5.729 0.240 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.972 -6.552 0.625 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.085 -7.082 1.871 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.205 -5.610 3.482 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.541 -4.522 2.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.700 -5.637 3.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.034 -6.492 1.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.490 -7.138 3.171 1.00 0.00 H new ATOM 334 N LYS A 21 8.784 -3.008 -0.622 1.00 0.00 N ATOM 335 CA LYS A 21 9.251 -2.957 -2.003 1.00 0.00 C ATOM 336 C LYS A 21 10.158 -1.752 -2.227 1.00 0.00 C ATOM 337 O LYS A 21 11.146 -1.833 -2.957 1.00 0.00 O ATOM 338 CB LYS A 21 8.061 -2.898 -2.963 1.00 0.00 C ATOM 339 CG LYS A 21 7.052 -4.013 -2.751 1.00 0.00 C ATOM 340 CD LYS A 21 7.388 -5.237 -3.587 1.00 0.00 C ATOM 341 CE LYS A 21 6.259 -6.255 -3.564 1.00 0.00 C ATOM 342 NZ LYS A 21 5.022 -5.727 -4.204 1.00 0.00 N ATOM 0 H LYS A 21 7.779 -2.871 -0.511 1.00 0.00 H new ATOM 0 HA LYS A 21 9.825 -3.863 -2.200 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.558 -1.938 -2.847 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.429 -2.943 -3.988 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.028 -4.287 -1.696 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.055 -3.657 -3.010 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.585 -4.934 -4.615 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.302 -5.697 -3.210 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.577 -7.161 -4.080 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.043 -6.535 -2.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.406 -6.520 -4.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.519 -5.112 -3.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.276 -5.180 -5.052 1.00 0.00 H new ATOM 356 N TYR A 22 9.818 -0.635 -1.593 1.00 0.00 N ATOM 357 CA TYR A 22 10.602 0.587 -1.723 1.00 0.00 C ATOM 358 C TYR A 22 11.926 0.468 -0.975 1.00 0.00 C ATOM 359 O TYR A 22 12.966 0.922 -1.453 1.00 0.00 O ATOM 360 CB TYR A 22 9.810 1.785 -1.195 1.00 0.00 C ATOM 361 CG TYR A 22 8.779 2.307 -2.170 1.00 0.00 C ATOM 362 CD1 TYR A 22 8.002 1.435 -2.923 1.00 0.00 C ATOM 363 CD2 TYR A 22 8.583 3.672 -2.339 1.00 0.00 C ATOM 364 CE1 TYR A 22 7.060 1.907 -3.815 1.00 0.00 C ATOM 365 CE2 TYR A 22 7.642 4.153 -3.229 1.00 0.00 C ATOM 366 CZ TYR A 22 6.883 3.267 -3.964 1.00 0.00 C ATOM 367 OH TYR A 22 5.945 3.743 -4.852 1.00 0.00 O ATOM 0 H TYR A 22 9.004 -0.551 -0.984 1.00 0.00 H new ATOM 0 HA TYR A 22 10.816 0.740 -2.781 1.00 0.00 H new ATOM 0 HB2 TYR A 22 9.310 1.500 -0.269 1.00 0.00 H new ATOM 0 HB3 TYR A 22 10.504 2.588 -0.948 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.137 0.370 -2.808 1.00 0.00 H new ATOM 0 HD2 TYR A 22 9.176 4.369 -1.765 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.465 1.215 -4.393 1.00 0.00 H new ATOM 0 HE2 TYR A 22 7.502 5.217 -3.348 1.00 0.00 H new ATOM 0 HH TYR A 22 5.946 4.723 -4.835 1.00 0.00 H new ATOM 377 N LEU A 23 11.879 -0.146 0.202 1.00 0.00 N ATOM 378 CA LEU A 23 13.074 -0.327 1.019 1.00 0.00 C ATOM 379 C LEU A 23 14.015 -1.349 0.389 1.00 0.00 C ATOM 380 O LEU A 23 15.234 -1.194 0.431 1.00 0.00 O ATOM 381 CB LEU A 23 12.689 -0.773 2.430 1.00 0.00 C ATOM 382 CG LEU A 23 12.640 -2.283 2.667 1.00 0.00 C ATOM 383 CD1 LEU A 23 14.038 -2.829 2.918 1.00 0.00 C ATOM 384 CD2 LEU A 23 11.720 -2.611 3.834 1.00 0.00 C ATOM 0 H LEU A 23 11.026 -0.527 0.612 1.00 0.00 H new ATOM 0 HA LEU A 23 13.593 0.630 1.076 1.00 0.00 H new ATOM 0 HB2 LEU A 23 13.399 -0.338 3.133 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.710 -0.356 2.667 1.00 0.00 H new ATOM 0 HG LEU A 23 12.241 -2.759 1.771 1.00 0.00 H new ATOM 0 HD11 LEU A 23 13.984 -3.905 3.085 1.00 0.00 H new ATOM 0 HD12 LEU A 23 14.668 -2.627 2.052 1.00 0.00 H new ATOM 0 HD13 LEU A 23 14.465 -2.347 3.797 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.698 -3.690 3.988 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.089 -2.123 4.736 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.713 -2.255 3.615 1.00 0.00 H new ATOM 396 N ASN A 24 13.438 -2.394 -0.196 1.00 0.00 N ATOM 397 CA ASN A 24 14.225 -3.442 -0.837 1.00 0.00 C ATOM 398 C ASN A 24 15.055 -2.874 -1.984 1.00 0.00 C ATOM 399 O ASN A 24 16.254 -3.132 -2.084 1.00 0.00 O ATOM 400 CB ASN A 24 13.308 -4.552 -1.356 1.00 0.00 C ATOM 401 CG ASN A 24 12.935 -4.359 -2.813 1.00 0.00 C ATOM 402 OD1 ASN A 24 11.771 -4.129 -3.141 1.00 0.00 O ATOM 403 ND2 ASN A 24 13.923 -4.452 -3.694 1.00 0.00 N ATOM 0 H ASN A 24 12.429 -2.538 -0.239 1.00 0.00 H new ATOM 0 HA ASN A 24 14.904 -3.859 -0.093 1.00 0.00 H new ATOM 0 HB2 ASN A 24 13.804 -5.515 -1.235 1.00 0.00 H new ATOM 0 HB3 ASN A 24 12.401 -4.582 -0.752 1.00 0.00 H new ATOM 0 HD21 ASN A 24 13.732 -4.331 -4.689 1.00 0.00 H new ATOM 0 HD22 ASN A 24 14.873 -4.644 -3.376 1.00 0.00 H new ATOM 410 N SER A 25 14.407 -2.099 -2.848 1.00 0.00 N ATOM 411 CA SER A 25 15.084 -1.497 -3.991 1.00 0.00 C ATOM 412 C SER A 25 16.103 -0.458 -3.533 1.00 0.00 C ATOM 413 O SER A 25 17.148 -0.278 -4.160 1.00 0.00 O ATOM 414 CB SER A 25 14.066 -0.849 -4.931 1.00 0.00 C ATOM 415 OG SER A 25 14.708 -0.034 -5.895 1.00 0.00 O ATOM 0 H SER A 25 13.415 -1.873 -2.778 1.00 0.00 H new ATOM 0 HA SER A 25 15.611 -2.287 -4.527 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.486 -1.623 -5.433 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.363 -0.249 -4.353 1.00 0.00 H new ATOM 0 HG SER A 25 14.036 0.367 -6.484 1.00 0.00 H new ATOM 421 N ILE A 26 15.792 0.224 -2.436 1.00 0.00 N ATOM 422 CA ILE A 26 16.680 1.244 -1.893 1.00 0.00 C ATOM 423 C ILE A 26 17.922 0.616 -1.270 1.00 0.00 C ATOM 424 O ILE A 26 19.042 1.079 -1.491 1.00 0.00 O ATOM 425 CB ILE A 26 15.967 2.104 -0.833 1.00 0.00 C ATOM 426 CG1 ILE A 26 14.924 3.007 -1.494 1.00 0.00 C ATOM 427 CG2 ILE A 26 16.979 2.935 -0.057 1.00 0.00 C ATOM 428 CD1 ILE A 26 13.911 3.572 -0.523 1.00 0.00 C ATOM 0 H ILE A 26 14.931 0.088 -1.906 1.00 0.00 H new ATOM 0 HA ILE A 26 16.977 1.881 -2.726 1.00 0.00 H new ATOM 0 HB ILE A 26 15.456 1.442 -0.134 1.00 0.00 H new ATOM 0 HG12 ILE A 26 15.433 3.830 -1.995 1.00 0.00 H new ATOM 0 HG13 ILE A 26 14.400 2.440 -2.264 1.00 0.00 H new ATOM 0 HG21 ILE A 26 16.460 3.537 0.688 1.00 0.00 H new ATOM 0 HG22 ILE A 26 17.688 2.273 0.441 1.00 0.00 H new ATOM 0 HG23 ILE A 26 17.515 3.590 -0.744 1.00 0.00 H new ATOM 0 HD11 ILE A 26 13.203 4.202 -1.061 1.00 0.00 H new ATOM 0 HD12 ILE A 26 13.375 2.755 -0.040 1.00 0.00 H new ATOM 0 HD13 ILE A 26 14.424 4.166 0.233 1.00 0.00 H new ATOM 440 N LEU A 27 17.718 -0.442 -0.493 1.00 0.00 N ATOM 441 CA LEU A 27 18.822 -1.136 0.160 1.00 0.00 C ATOM 442 C LEU A 27 19.601 -1.983 -0.840 1.00 0.00 C ATOM 443 O LEU A 27 20.825 -2.086 -0.762 1.00 0.00 O ATOM 444 CB LEU A 27 18.296 -2.019 1.293 1.00 0.00 C ATOM 445 CG LEU A 27 18.045 -1.319 2.629 1.00 0.00 C ATOM 446 CD1 LEU A 27 17.290 -2.236 3.579 1.00 0.00 C ATOM 447 CD2 LEU A 27 19.360 -0.869 3.251 1.00 0.00 C ATOM 0 H LEU A 27 16.798 -0.838 -0.300 1.00 0.00 H new ATOM 0 HA LEU A 27 19.496 -0.386 0.575 1.00 0.00 H new ATOM 0 HB2 LEU A 27 17.363 -2.478 0.966 1.00 0.00 H new ATOM 0 HB3 LEU A 27 19.009 -2.827 1.457 1.00 0.00 H new ATOM 0 HG LEU A 27 17.432 -0.437 2.445 1.00 0.00 H new ATOM 0 HD11 LEU A 27 17.121 -1.721 4.524 1.00 0.00 H new ATOM 0 HD12 LEU A 27 16.331 -2.508 3.137 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.876 -3.137 3.757 1.00 0.00 H new ATOM 0 HD21 LEU A 27 19.162 -0.373 4.201 1.00 0.00 H new ATOM 0 HD22 LEU A 27 19.998 -1.736 3.421 1.00 0.00 H new ATOM 0 HD23 LEU A 27 19.863 -0.175 2.577 1.00 0.00 H new ATOM 459 N ASN A 28 18.884 -2.587 -1.782 1.00 0.00 N ATOM 460 CA ASN A 28 19.508 -3.424 -2.800 1.00 0.00 C ATOM 461 C ASN A 28 20.681 -2.701 -3.455 1.00 0.00 C ATOM 462 O ASN A 28 21.684 -3.318 -3.812 1.00 0.00 O ATOM 463 CB ASN A 28 18.482 -3.821 -3.864 1.00 0.00 C ATOM 464 CG ASN A 28 19.110 -4.575 -5.020 1.00 0.00 C ATOM 465 OD1 ASN A 28 20.110 -5.273 -4.850 1.00 0.00 O ATOM 466 ND2 ASN A 28 18.525 -4.436 -6.204 1.00 0.00 N ATOM 0 H ASN A 28 17.870 -2.512 -1.861 1.00 0.00 H new ATOM 0 HA ASN A 28 19.884 -4.324 -2.313 1.00 0.00 H new ATOM 0 HB2 ASN A 28 17.710 -4.440 -3.407 1.00 0.00 H new ATOM 0 HB3 ASN A 28 17.990 -2.925 -4.243 1.00 0.00 H new ATOM 0 HD21 ASN A 28 18.903 -4.918 -7.019 1.00 0.00 H new ATOM 0 HD22 ASN A 28 17.698 -3.847 -6.298 1.00 0.00 H new ATOM 473 N GLY A 29 20.549 -1.386 -3.608 1.00 0.00 N ATOM 474 CA GLY A 29 21.605 -0.600 -4.219 1.00 0.00 C ATOM 475 C GLY A 29 22.210 0.403 -3.258 1.00 0.00 C ATOM 476 O GLY A 29 22.811 1.392 -3.679 1.00 0.00 O ATOM 0 H GLY A 29 19.729 -0.852 -3.320 1.00 0.00 H new ATOM 0 HA2 GLY A 29 22.386 -1.267 -4.583 1.00 0.00 H new ATOM 0 HA3 GLY A 29 21.207 -0.073 -5.086 1.00 0.00 H new TER 480 GLY A 29