USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 218 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 MET CE :methyl -160:sc= -0.393 (180deg=-1.66!) USER MOD Single : A 1 MET N :NH3+ -108:sc= 0.0176 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.0718 X(o=-0.072,f=-0.079) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.804 3.187 -9.016 1.00 0.00 N ATOM 2 CA MET A 1 12.833 4.449 -8.221 1.00 0.00 C ATOM 3 C MET A 1 13.365 4.176 -6.812 1.00 0.00 C ATOM 4 O MET A 1 13.073 3.153 -6.225 1.00 0.00 O ATOM 5 CB MET A 1 11.378 4.916 -8.161 1.00 0.00 C ATOM 6 CG MET A 1 11.264 6.106 -7.208 1.00 0.00 C ATOM 7 SD MET A 1 9.546 6.290 -6.671 1.00 0.00 S ATOM 8 CE MET A 1 8.776 6.063 -8.292 1.00 0.00 C ATOM 0 H1 MET A 1 13.556 3.212 -9.734 1.00 0.00 H new ATOM 0 H2 MET A 1 12.956 2.375 -8.384 1.00 0.00 H new ATOM 0 H3 MET A 1 11.880 3.093 -9.485 1.00 0.00 H new ATOM 0 HA MET A 1 13.484 5.200 -8.667 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.034 5.199 -9.156 1.00 0.00 H new ATOM 0 HB3 MET A 1 10.737 4.102 -7.822 1.00 0.00 H new ATOM 0 HG2 MET A 1 11.912 5.957 -6.344 1.00 0.00 H new ATOM 0 HG3 MET A 1 11.600 7.016 -7.705 1.00 0.00 H new ATOM 0 HE1 MET A 1 7.768 6.478 -8.277 1.00 0.00 H new ATOM 0 HE2 MET A 1 9.368 6.575 -9.051 1.00 0.00 H new ATOM 0 HE3 MET A 1 8.727 5.000 -8.526 1.00 0.00 H new ATOM 20 N PRO A 2 14.132 5.109 -6.318 1.00 0.00 N ATOM 21 CA PRO A 2 14.717 4.980 -4.960 1.00 0.00 C ATOM 22 C PRO A 2 13.639 5.170 -3.890 1.00 0.00 C ATOM 23 O PRO A 2 12.509 5.505 -4.186 1.00 0.00 O ATOM 24 CB PRO A 2 15.746 6.106 -4.907 1.00 0.00 C ATOM 25 CG PRO A 2 15.270 7.115 -5.902 1.00 0.00 C ATOM 26 CD PRO A 2 14.521 6.362 -6.972 1.00 0.00 C ATOM 0 HA PRO A 2 15.155 4.000 -4.773 1.00 0.00 H new ATOM 0 HB2 PRO A 2 15.808 6.537 -3.908 1.00 0.00 H new ATOM 0 HB3 PRO A 2 16.742 5.742 -5.160 1.00 0.00 H new ATOM 0 HG2 PRO A 2 14.623 7.851 -5.425 1.00 0.00 H new ATOM 0 HG3 PRO A 2 16.111 7.660 -6.331 1.00 0.00 H new ATOM 0 HD2 PRO A 2 13.650 6.919 -7.317 1.00 0.00 H new ATOM 0 HD3 PRO A 2 15.148 6.179 -7.844 1.00 0.00 H new ATOM 34 N GLY A 3 13.977 4.955 -2.647 1.00 0.00 N ATOM 35 CA GLY A 3 12.968 5.119 -1.563 1.00 0.00 C ATOM 36 C GLY A 3 11.999 3.937 -1.591 1.00 0.00 C ATOM 37 O GLY A 3 10.834 4.085 -1.899 1.00 0.00 O ATOM 0 H GLY A 3 14.907 4.673 -2.336 1.00 0.00 H new ATOM 0 HA2 GLY A 3 13.464 5.174 -0.594 1.00 0.00 H new ATOM 0 HA3 GLY A 3 12.423 6.054 -1.696 1.00 0.00 H new ATOM 41 N THR A 4 12.473 2.763 -1.277 1.00 0.00 N ATOM 42 CA THR A 4 11.581 1.571 -1.289 1.00 0.00 C ATOM 43 C THR A 4 11.475 1.005 0.132 1.00 0.00 C ATOM 44 O THR A 4 10.427 0.563 0.560 1.00 0.00 O ATOM 45 CB THR A 4 12.160 0.525 -2.268 1.00 0.00 C ATOM 46 OG1 THR A 4 11.167 0.186 -3.225 1.00 0.00 O ATOM 47 CG2 THR A 4 12.609 -0.748 -1.536 1.00 0.00 C ATOM 0 H THR A 4 13.441 2.578 -1.012 1.00 0.00 H new ATOM 0 HA THR A 4 10.579 1.843 -1.623 1.00 0.00 H new ATOM 0 HB THR A 4 13.032 0.961 -2.755 1.00 0.00 H new ATOM 0 HG1 THR A 4 11.528 -0.476 -3.851 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.010 -1.460 -2.257 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.380 -0.496 -0.807 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.756 -1.193 -1.023 1.00 0.00 H new ATOM 55 N ILE A 5 12.554 1.014 0.864 1.00 0.00 N ATOM 56 CA ILE A 5 12.518 0.477 2.252 1.00 0.00 C ATOM 57 C ILE A 5 11.430 1.199 3.045 1.00 0.00 C ATOM 58 O ILE A 5 10.636 0.585 3.728 1.00 0.00 O ATOM 59 CB ILE A 5 13.874 0.701 2.924 1.00 0.00 C ATOM 60 CG1 ILE A 5 14.935 -0.152 2.226 1.00 0.00 C ATOM 61 CG2 ILE A 5 13.786 0.297 4.397 1.00 0.00 C ATOM 62 CD1 ILE A 5 14.591 -1.633 2.393 1.00 0.00 C ATOM 0 H ILE A 5 13.460 1.371 0.560 1.00 0.00 H new ATOM 0 HA ILE A 5 12.302 -0.591 2.224 1.00 0.00 H new ATOM 0 HB ILE A 5 14.146 1.754 2.851 1.00 0.00 H new ATOM 0 HG12 ILE A 5 14.984 0.104 1.168 1.00 0.00 H new ATOM 0 HG13 ILE A 5 15.918 0.054 2.649 1.00 0.00 H new ATOM 0 HG21 ILE A 5 14.752 0.456 4.876 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.029 0.902 4.896 1.00 0.00 H new ATOM 0 HG23 ILE A 5 13.514 -0.756 4.470 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.347 -2.240 1.896 1.00 0.00 H new ATOM 0 HD12 ILE A 5 14.565 -1.883 3.454 1.00 0.00 H new ATOM 0 HD13 ILE A 5 13.616 -1.832 1.949 1.00 0.00 H new ATOM 74 N LYS A 6 11.388 2.499 2.959 1.00 0.00 N ATOM 75 CA LYS A 6 10.349 3.261 3.707 1.00 0.00 C ATOM 76 C LYS A 6 8.964 2.828 3.226 1.00 0.00 C ATOM 77 O LYS A 6 8.028 2.736 3.995 1.00 0.00 O ATOM 78 CB LYS A 6 10.536 4.759 3.461 1.00 0.00 C ATOM 79 CG LYS A 6 10.115 5.101 2.031 1.00 0.00 C ATOM 80 CD LYS A 6 10.284 6.603 1.795 1.00 0.00 C ATOM 81 CE LYS A 6 9.130 7.358 2.460 1.00 0.00 C ATOM 82 NZ LYS A 6 8.282 7.834 1.332 1.00 0.00 N ATOM 0 H LYS A 6 12.028 3.067 2.403 1.00 0.00 H new ATOM 0 HA LYS A 6 10.443 3.059 4.774 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.941 5.332 4.173 1.00 0.00 H new ATOM 0 HB3 LYS A 6 11.578 5.037 3.620 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.720 4.540 1.318 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.077 4.811 1.867 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.237 6.941 2.203 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.302 6.814 0.726 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.567 6.708 3.130 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.497 8.192 3.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.468 8.362 1.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.842 8.455 0.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.942 7.018 0.785 1.00 0.00 H new ATOM 96 N GLU A 7 8.828 2.554 1.958 1.00 0.00 N ATOM 97 CA GLU A 7 7.506 2.117 1.432 1.00 0.00 C ATOM 98 C GLU A 7 7.205 0.712 1.951 1.00 0.00 C ATOM 99 O GLU A 7 6.152 0.452 2.492 1.00 0.00 O ATOM 100 CB GLU A 7 7.545 2.100 -0.097 1.00 0.00 C ATOM 101 CG GLU A 7 7.960 3.480 -0.612 1.00 0.00 C ATOM 102 CD GLU A 7 6.815 4.090 -1.423 1.00 0.00 C ATOM 103 OE1 GLU A 7 5.742 4.253 -0.866 1.00 0.00 O ATOM 104 OE2 GLU A 7 7.031 4.386 -2.587 1.00 0.00 O ATOM 0 H GLU A 7 9.574 2.614 1.265 1.00 0.00 H new ATOM 0 HA GLU A 7 6.730 2.807 1.764 1.00 0.00 H new ATOM 0 HB2 GLU A 7 8.248 1.344 -0.445 1.00 0.00 H new ATOM 0 HB3 GLU A 7 6.566 1.831 -0.493 1.00 0.00 H new ATOM 0 HG2 GLU A 7 8.213 4.131 0.225 1.00 0.00 H new ATOM 0 HG3 GLU A 7 8.853 3.395 -1.231 1.00 0.00 H new ATOM 111 N ASN A 8 8.129 -0.194 1.800 1.00 0.00 N ATOM 112 CA ASN A 8 7.899 -1.578 2.295 1.00 0.00 C ATOM 113 C ASN A 8 7.367 -1.525 3.731 1.00 0.00 C ATOM 114 O ASN A 8 6.731 -2.446 4.203 1.00 0.00 O ATOM 115 CB ASN A 8 9.212 -2.351 2.263 1.00 0.00 C ATOM 116 CG ASN A 8 9.070 -3.648 3.063 1.00 0.00 C ATOM 117 OD1 ASN A 8 9.530 -3.736 4.184 1.00 0.00 O ATOM 118 ND2 ASN A 8 8.448 -4.664 2.531 1.00 0.00 N ATOM 0 H ASN A 8 9.033 -0.036 1.355 1.00 0.00 H new ATOM 0 HA ASN A 8 7.169 -2.077 1.658 1.00 0.00 H new ATOM 0 HB2 ASN A 8 9.487 -2.577 1.233 1.00 0.00 H new ATOM 0 HB3 ASN A 8 10.014 -1.742 2.680 1.00 0.00 H new ATOM 0 HD21 ASN A 8 8.348 -5.533 3.056 1.00 0.00 H new ATOM 0 HD22 ASN A 8 8.062 -4.590 1.590 1.00 0.00 H new ATOM 125 N ILE A 9 7.629 -0.452 4.430 1.00 0.00 N ATOM 126 CA ILE A 9 7.145 -0.339 5.837 1.00 0.00 C ATOM 127 C ILE A 9 5.779 0.347 5.863 1.00 0.00 C ATOM 128 O ILE A 9 5.084 0.330 6.860 1.00 0.00 O ATOM 129 CB ILE A 9 8.137 0.487 6.646 1.00 0.00 C ATOM 130 CG1 ILE A 9 9.510 -0.176 6.578 1.00 0.00 C ATOM 131 CG2 ILE A 9 7.680 0.557 8.104 1.00 0.00 C ATOM 132 CD1 ILE A 9 10.440 0.506 7.572 1.00 0.00 C ATOM 0 H ILE A 9 8.157 0.351 4.087 1.00 0.00 H new ATOM 0 HA ILE A 9 7.056 -1.336 6.267 1.00 0.00 H new ATOM 0 HB ILE A 9 8.192 1.496 6.237 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.427 -1.238 6.808 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.916 -0.099 5.569 1.00 0.00 H new ATOM 0 HG21 ILE A 9 8.391 1.148 8.680 1.00 0.00 H new ATOM 0 HG22 ILE A 9 6.696 1.023 8.155 1.00 0.00 H new ATOM 0 HG23 ILE A 9 7.627 -0.450 8.517 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.424 0.038 7.530 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.530 1.563 7.320 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.033 0.406 8.578 1.00 0.00 H new ATOM 144 N ILE A 10 5.384 0.947 4.776 1.00 0.00 N ATOM 145 CA ILE A 10 4.058 1.627 4.742 1.00 0.00 C ATOM 146 C ILE A 10 3.213 0.953 3.663 1.00 0.00 C ATOM 147 O ILE A 10 2.087 0.555 3.888 1.00 0.00 O ATOM 148 CB ILE A 10 4.260 3.129 4.444 1.00 0.00 C ATOM 149 CG1 ILE A 10 3.306 3.953 5.314 1.00 0.00 C ATOM 150 CG2 ILE A 10 3.996 3.448 2.965 1.00 0.00 C ATOM 151 CD1 ILE A 10 1.902 3.348 5.255 1.00 0.00 C ATOM 0 H ILE A 10 5.920 0.997 3.910 1.00 0.00 H new ATOM 0 HA ILE A 10 3.547 1.545 5.701 1.00 0.00 H new ATOM 0 HB ILE A 10 5.296 3.383 4.670 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.662 3.971 6.344 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.282 4.986 4.967 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.147 4.513 2.790 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.683 2.877 2.341 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.970 3.181 2.713 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.226 3.937 5.875 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.547 3.353 4.225 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.932 2.323 5.623 1.00 0.00 H new ATOM 163 N PHE A 11 3.776 0.804 2.502 1.00 0.00 N ATOM 164 CA PHE A 11 3.059 0.136 1.396 1.00 0.00 C ATOM 165 C PHE A 11 2.366 -1.113 1.951 1.00 0.00 C ATOM 166 O PHE A 11 1.271 -1.460 1.553 1.00 0.00 O ATOM 167 CB PHE A 11 4.101 -0.225 0.328 1.00 0.00 C ATOM 168 CG PHE A 11 3.760 -1.530 -0.344 1.00 0.00 C ATOM 169 CD1 PHE A 11 2.476 -1.739 -0.852 1.00 0.00 C ATOM 170 CD2 PHE A 11 4.734 -2.528 -0.455 1.00 0.00 C ATOM 171 CE1 PHE A 11 2.161 -2.952 -1.477 1.00 0.00 C ATOM 172 CE2 PHE A 11 4.422 -3.741 -1.079 1.00 0.00 C ATOM 173 CZ PHE A 11 3.135 -3.954 -1.591 1.00 0.00 C ATOM 0 H PHE A 11 4.717 1.123 2.272 1.00 0.00 H new ATOM 0 HA PHE A 11 2.297 0.776 0.952 1.00 0.00 H new ATOM 0 HB2 PHE A 11 4.152 0.569 -0.417 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.087 -0.296 0.787 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.727 -0.966 -0.763 1.00 0.00 H new ATOM 0 HD2 PHE A 11 5.725 -2.363 -0.060 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.169 -3.115 -1.871 1.00 0.00 H new ATOM 0 HE2 PHE A 11 5.173 -4.513 -1.166 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.894 -4.890 -2.073 1.00 0.00 H new ATOM 183 N GLY A 12 2.994 -1.780 2.880 1.00 0.00 N ATOM 184 CA GLY A 12 2.370 -2.995 3.476 1.00 0.00 C ATOM 185 C GLY A 12 1.194 -2.564 4.352 1.00 0.00 C ATOM 186 O GLY A 12 0.075 -3.000 4.167 1.00 0.00 O ATOM 0 H GLY A 12 3.912 -1.536 3.252 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.028 -3.668 2.690 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.102 -3.543 4.069 1.00 0.00 H new ATOM 190 N VAL A 13 1.437 -1.690 5.291 1.00 0.00 N ATOM 191 CA VAL A 13 0.335 -1.207 6.165 1.00 0.00 C ATOM 192 C VAL A 13 -0.729 -0.568 5.276 1.00 0.00 C ATOM 193 O VAL A 13 -1.905 -0.850 5.393 1.00 0.00 O ATOM 194 CB VAL A 13 0.882 -0.169 7.148 1.00 0.00 C ATOM 195 CG1 VAL A 13 -0.277 0.513 7.875 1.00 0.00 C ATOM 196 CG2 VAL A 13 1.785 -0.862 8.171 1.00 0.00 C ATOM 0 H VAL A 13 2.354 -1.290 5.489 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.095 -2.034 6.730 1.00 0.00 H new ATOM 0 HB VAL A 13 1.456 0.579 6.600 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.116 1.251 8.574 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.921 1.008 7.148 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.853 -0.233 8.422 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.175 -0.123 8.871 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.210 -1.611 8.716 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.614 -1.346 7.655 1.00 0.00 H new ATOM 206 N SER A 14 -0.317 0.276 4.368 1.00 0.00 N ATOM 207 CA SER A 14 -1.293 0.916 3.449 1.00 0.00 C ATOM 208 C SER A 14 -1.969 -0.185 2.638 1.00 0.00 C ATOM 209 O SER A 14 -3.078 -0.036 2.166 1.00 0.00 O ATOM 210 CB SER A 14 -0.558 1.870 2.506 1.00 0.00 C ATOM 211 OG SER A 14 -1.300 3.077 2.384 1.00 0.00 O ATOM 0 H SER A 14 0.656 0.548 4.226 1.00 0.00 H new ATOM 0 HA SER A 14 -2.034 1.481 4.014 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.440 2.081 2.889 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.432 1.407 1.527 1.00 0.00 H new ATOM 0 HG SER A 14 -0.830 3.691 1.781 1.00 0.00 H new ATOM 217 N TYR A 15 -1.306 -1.299 2.491 1.00 0.00 N ATOM 218 CA TYR A 15 -1.898 -2.431 1.730 1.00 0.00 C ATOM 219 C TYR A 15 -3.177 -2.867 2.430 1.00 0.00 C ATOM 220 O TYR A 15 -4.247 -2.869 1.856 1.00 0.00 O ATOM 221 CB TYR A 15 -0.916 -3.600 1.716 1.00 0.00 C ATOM 222 CG TYR A 15 -1.221 -4.505 0.548 1.00 0.00 C ATOM 223 CD1 TYR A 15 -1.011 -4.057 -0.761 1.00 0.00 C ATOM 224 CD2 TYR A 15 -1.719 -5.794 0.776 1.00 0.00 C ATOM 225 CE1 TYR A 15 -1.296 -4.899 -1.843 1.00 0.00 C ATOM 226 CE2 TYR A 15 -2.003 -6.636 -0.306 1.00 0.00 C ATOM 227 CZ TYR A 15 -1.792 -6.188 -1.616 1.00 0.00 C ATOM 228 OH TYR A 15 -2.072 -7.018 -2.681 1.00 0.00 O ATOM 0 H TYR A 15 -0.374 -1.473 2.868 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.112 -2.122 0.707 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.106 -3.228 1.643 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.987 -4.158 2.649 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.629 -3.062 -0.937 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -1.884 -6.138 1.786 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.133 -4.554 -2.853 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -2.385 -7.631 -0.130 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.407 -7.876 -2.347 1.00 0.00 H new ATOM 238 N ASP A 16 -3.069 -3.232 3.676 1.00 0.00 N ATOM 239 CA ASP A 16 -4.281 -3.660 4.427 1.00 0.00 C ATOM 240 C ASP A 16 -5.403 -2.664 4.142 1.00 0.00 C ATOM 241 O ASP A 16 -6.571 -3.002 4.159 1.00 0.00 O ATOM 242 CB ASP A 16 -3.979 -3.686 5.927 1.00 0.00 C ATOM 243 CG ASP A 16 -3.173 -4.943 6.260 1.00 0.00 C ATOM 244 OD1 ASP A 16 -2.777 -5.632 5.334 1.00 0.00 O ATOM 245 OD2 ASP A 16 -2.967 -5.196 7.436 1.00 0.00 O ATOM 0 H ASP A 16 -2.197 -3.253 4.205 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.581 -4.660 4.114 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.419 -2.795 6.212 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -4.908 -3.675 6.497 1.00 0.00 H new ATOM 250 N GLU A 17 -5.051 -1.440 3.862 1.00 0.00 N ATOM 251 CA GLU A 17 -6.085 -0.416 3.553 1.00 0.00 C ATOM 252 C GLU A 17 -6.257 -0.344 2.036 1.00 0.00 C ATOM 253 O GLU A 17 -7.303 0.017 1.534 1.00 0.00 O ATOM 254 CB GLU A 17 -5.637 0.945 4.085 1.00 0.00 C ATOM 255 CG GLU A 17 -6.864 1.766 4.486 1.00 0.00 C ATOM 256 CD GLU A 17 -7.814 1.876 3.292 1.00 0.00 C ATOM 257 OE1 GLU A 17 -7.433 2.496 2.313 1.00 0.00 O ATOM 258 OE2 GLU A 17 -8.906 1.340 3.378 1.00 0.00 O ATOM 0 H GLU A 17 -4.088 -1.105 3.834 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.030 -0.685 4.024 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.978 0.813 4.943 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.065 1.475 3.323 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.372 1.294 5.327 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.559 2.759 4.815 1.00 0.00 H new ATOM 265 N TYR A 18 -5.235 -0.696 1.305 1.00 0.00 N ATOM 266 CA TYR A 18 -5.330 -0.664 -0.179 1.00 0.00 C ATOM 267 C TYR A 18 -6.140 -1.872 -0.645 1.00 0.00 C ATOM 268 O TYR A 18 -6.970 -1.773 -1.526 1.00 0.00 O ATOM 269 CB TYR A 18 -3.925 -0.720 -0.785 1.00 0.00 C ATOM 270 CG TYR A 18 -3.966 -0.201 -2.202 1.00 0.00 C ATOM 271 CD1 TYR A 18 -4.474 -1.004 -3.229 1.00 0.00 C ATOM 272 CD2 TYR A 18 -3.494 1.086 -2.489 1.00 0.00 C ATOM 273 CE1 TYR A 18 -4.512 -0.521 -4.543 1.00 0.00 C ATOM 274 CE2 TYR A 18 -3.532 1.569 -3.802 1.00 0.00 C ATOM 275 CZ TYR A 18 -4.040 0.765 -4.830 1.00 0.00 C ATOM 276 OH TYR A 18 -4.077 1.243 -6.124 1.00 0.00 O ATOM 0 H TYR A 18 -4.336 -1.005 1.674 1.00 0.00 H new ATOM 0 HA TYR A 18 -5.819 0.256 -0.501 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -3.236 -0.123 -0.188 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.553 -1.744 -0.772 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.837 -1.997 -3.008 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.101 1.706 -1.697 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.906 -1.141 -5.335 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.169 2.562 -4.023 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.712 2.152 -6.147 1.00 0.00 H new ATOM 286 N ARG A 19 -5.914 -3.012 -0.049 1.00 0.00 N ATOM 287 CA ARG A 19 -6.684 -4.222 -0.447 1.00 0.00 C ATOM 288 C ARG A 19 -8.156 -3.837 -0.557 1.00 0.00 C ATOM 289 O ARG A 19 -8.868 -4.288 -1.432 1.00 0.00 O ATOM 290 CB ARG A 19 -6.515 -5.310 0.616 1.00 0.00 C ATOM 291 CG ARG A 19 -5.718 -6.478 0.030 1.00 0.00 C ATOM 292 CD ARG A 19 -6.336 -7.800 0.494 1.00 0.00 C ATOM 293 NE ARG A 19 -7.313 -8.274 -0.524 1.00 0.00 N ATOM 294 CZ ARG A 19 -6.899 -8.622 -1.712 1.00 0.00 C ATOM 295 NH1 ARG A 19 -5.691 -9.088 -1.872 1.00 0.00 N ATOM 296 NH2 ARG A 19 -7.694 -8.502 -2.741 1.00 0.00 N ATOM 0 H ARG A 19 -5.231 -3.156 0.694 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.322 -4.602 -1.402 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.000 -4.905 1.487 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.491 -5.656 0.956 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.721 -6.425 -1.059 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.677 -6.419 0.349 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.556 -8.547 0.641 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.832 -7.665 1.455 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.305 -8.327 -0.293 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.070 -9.181 -1.069 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.368 -9.360 -2.801 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.638 -8.136 -2.616 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.371 -8.774 -3.670 1.00 0.00 H new ATOM 310 N TYR A 20 -8.612 -2.990 0.325 1.00 0.00 N ATOM 311 CA TYR A 20 -10.034 -2.551 0.278 1.00 0.00 C ATOM 312 C TYR A 20 -10.241 -1.688 -0.972 1.00 0.00 C ATOM 313 O TYR A 20 -11.221 -1.822 -1.678 1.00 0.00 O ATOM 314 CB TYR A 20 -10.350 -1.738 1.541 1.00 0.00 C ATOM 315 CG TYR A 20 -11.567 -0.870 1.314 1.00 0.00 C ATOM 316 CD1 TYR A 20 -11.453 0.317 0.581 1.00 0.00 C ATOM 317 CD2 TYR A 20 -12.807 -1.253 1.838 1.00 0.00 C ATOM 318 CE1 TYR A 20 -12.578 1.122 0.372 1.00 0.00 C ATOM 319 CE2 TYR A 20 -13.933 -0.448 1.628 1.00 0.00 C ATOM 320 CZ TYR A 20 -13.819 0.739 0.895 1.00 0.00 C ATOM 321 OH TYR A 20 -14.929 1.533 0.690 1.00 0.00 O ATOM 0 H TYR A 20 -8.058 -2.582 1.078 1.00 0.00 H new ATOM 0 HA TYR A 20 -10.698 -3.414 0.236 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -10.526 -2.411 2.380 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -9.495 -1.116 1.805 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -10.496 0.612 0.176 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -12.895 -2.169 2.404 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -12.489 2.038 -0.193 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -14.890 -0.743 2.032 1.00 0.00 H new ATOM 0 HH TYR A 20 -15.709 1.122 1.118 1.00 0.00 H new ATOM 331 N ARG A 21 -9.319 -0.809 -1.248 1.00 0.00 N ATOM 332 CA ARG A 21 -9.450 0.063 -2.450 1.00 0.00 C ATOM 333 C ARG A 21 -9.315 -0.789 -3.711 1.00 0.00 C ATOM 334 O ARG A 21 -9.840 -0.462 -4.756 1.00 0.00 O ATOM 335 CB ARG A 21 -8.340 1.115 -2.431 1.00 0.00 C ATOM 336 CG ARG A 21 -8.945 2.484 -2.130 1.00 0.00 C ATOM 337 CD ARG A 21 -7.849 3.552 -2.183 1.00 0.00 C ATOM 338 NE ARG A 21 -8.473 4.902 -2.277 1.00 0.00 N ATOM 339 CZ ARG A 21 -9.123 5.395 -1.258 1.00 0.00 C ATOM 340 NH1 ARG A 21 -8.470 5.960 -0.279 1.00 0.00 N ATOM 341 NH2 ARG A 21 -10.426 5.323 -1.218 1.00 0.00 N ATOM 0 H ARG A 21 -8.478 -0.656 -0.692 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.423 0.554 -2.443 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -7.595 0.860 -1.677 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -7.826 1.135 -3.392 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.727 2.714 -2.854 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -9.413 2.478 -1.146 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -7.223 3.490 -1.293 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -7.200 3.379 -3.041 1.00 0.00 H new ATOM 0 HE ARG A 21 -8.392 5.442 -3.139 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.452 6.016 -0.310 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.978 6.345 0.517 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -10.936 4.881 -1.983 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -10.934 5.708 -0.422 1.00 0.00 H new ATOM 355 N SER A 22 -8.607 -1.878 -3.619 1.00 0.00 N ATOM 356 CA SER A 22 -8.423 -2.758 -4.807 1.00 0.00 C ATOM 357 C SER A 22 -9.664 -3.634 -5.003 1.00 0.00 C ATOM 358 O SER A 22 -10.150 -3.796 -6.105 1.00 0.00 O ATOM 359 CB SER A 22 -7.201 -3.651 -4.590 1.00 0.00 C ATOM 360 OG SER A 22 -6.824 -4.240 -5.827 1.00 0.00 O ATOM 0 H SER A 22 -8.145 -2.199 -2.768 1.00 0.00 H new ATOM 0 HA SER A 22 -8.276 -2.141 -5.693 1.00 0.00 H new ATOM 0 HB2 SER A 22 -6.375 -3.065 -4.186 1.00 0.00 H new ATOM 0 HB3 SER A 22 -7.428 -4.427 -3.859 1.00 0.00 H new ATOM 0 HG SER A 22 -6.040 -4.812 -5.691 1.00 0.00 H new ATOM 366 N VAL A 23 -10.178 -4.205 -3.948 1.00 0.00 N ATOM 367 CA VAL A 23 -11.383 -5.074 -4.086 1.00 0.00 C ATOM 368 C VAL A 23 -12.524 -4.273 -4.714 1.00 0.00 C ATOM 369 O VAL A 23 -13.193 -4.733 -5.617 1.00 0.00 O ATOM 370 CB VAL A 23 -11.814 -5.577 -2.707 1.00 0.00 C ATOM 371 CG1 VAL A 23 -12.982 -6.553 -2.864 1.00 0.00 C ATOM 372 CG2 VAL A 23 -10.641 -6.293 -2.035 1.00 0.00 C ATOM 0 H VAL A 23 -9.818 -4.108 -2.999 1.00 0.00 H new ATOM 0 HA VAL A 23 -11.142 -5.924 -4.724 1.00 0.00 H new ATOM 0 HB VAL A 23 -12.124 -4.732 -2.093 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -13.290 -6.912 -1.882 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -13.819 -6.045 -3.344 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -12.670 -7.398 -3.478 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.948 -6.651 -1.052 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.331 -7.139 -2.649 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -9.807 -5.600 -1.924 1.00 0.00 H new ATOM 382 N ILE A 24 -12.754 -3.080 -4.242 1.00 0.00 N ATOM 383 CA ILE A 24 -13.856 -2.254 -4.813 1.00 0.00 C ATOM 384 C ILE A 24 -13.299 -1.349 -5.913 1.00 0.00 C ATOM 385 O ILE A 24 -14.036 -0.766 -6.683 1.00 0.00 O ATOM 386 CB ILE A 24 -14.476 -1.397 -3.709 1.00 0.00 C ATOM 387 CG1 ILE A 24 -15.176 -2.305 -2.694 1.00 0.00 C ATOM 388 CG2 ILE A 24 -15.498 -0.438 -4.320 1.00 0.00 C ATOM 389 CD1 ILE A 24 -14.127 -3.014 -1.834 1.00 0.00 C ATOM 0 H ILE A 24 -12.228 -2.641 -3.487 1.00 0.00 H new ATOM 0 HA ILE A 24 -14.619 -2.908 -5.235 1.00 0.00 H new ATOM 0 HB ILE A 24 -13.693 -0.825 -3.210 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -15.842 -1.717 -2.063 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -15.793 -3.039 -3.212 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -15.940 0.173 -3.533 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -15.003 0.208 -5.045 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -16.281 -1.010 -4.818 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -14.625 -3.660 -1.111 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -13.479 -3.615 -2.472 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -13.528 -2.272 -1.305 1.00 0.00 H new ATOM 401 N LYS A 25 -12.001 -1.231 -5.995 1.00 0.00 N ATOM 402 CA LYS A 25 -11.390 -0.370 -7.047 1.00 0.00 C ATOM 403 C LYS A 25 -12.179 0.936 -7.169 1.00 0.00 C ATOM 404 O LYS A 25 -13.049 1.071 -8.007 1.00 0.00 O ATOM 405 CB LYS A 25 -11.419 -1.113 -8.383 1.00 0.00 C ATOM 406 CG LYS A 25 -11.064 -0.150 -9.516 1.00 0.00 C ATOM 407 CD LYS A 25 -9.861 -0.693 -10.288 1.00 0.00 C ATOM 408 CE LYS A 25 -10.346 -1.455 -11.523 1.00 0.00 C ATOM 409 NZ LYS A 25 -9.924 -0.618 -12.681 1.00 0.00 N ATOM 0 H LYS A 25 -11.336 -1.695 -5.377 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.359 -0.140 -6.777 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.713 -1.943 -8.364 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -12.408 -1.539 -8.552 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.915 -0.030 -10.186 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.835 0.836 -9.111 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.208 0.127 -10.587 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.273 -1.352 -9.649 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.903 -2.450 -11.572 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.428 -1.588 -11.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.221 -1.075 -13.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.366 0.321 -12.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.889 -0.514 -12.676 1.00 0.00 H new ATOM 423 N ALA A 26 -11.882 1.900 -6.341 1.00 0.00 N ATOM 424 CA ALA A 26 -12.613 3.196 -6.412 1.00 0.00 C ATOM 425 C ALA A 26 -14.021 3.021 -5.839 1.00 0.00 C ATOM 426 O ALA A 26 -14.812 2.334 -6.464 1.00 0.00 O ATOM 427 CB ALA A 26 -12.709 3.648 -7.870 1.00 0.00 C ATOM 428 OXT ALA A 26 -14.284 3.577 -4.786 1.00 0.00 O ATOM 0 H ALA A 26 -11.164 1.846 -5.618 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.076 3.947 -5.833 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -13.244 4.596 -7.922 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.706 3.774 -8.279 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.245 2.896 -8.449 1.00 0.00 H new TER 434 ALA A 26