USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 232 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 13 MET CE :methyl 158:sc= -0.0531 (180deg=-0.186) USER MOD Set 1.2: A 17 SER OG : rot 180:sc= -0.0332 USER MOD Single : A 6 GLN : amide:sc= -3.82! K(o=-3.8!,f=-0.44) USER MOD Single : A 12 ASN : amide:sc= -0.0718 X(o=-0.072,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.777 K(o=-0.78,f=-0.13) USER MOD Single : A 32 ASN : amide:sc= -1.68! K(o=-1.7!,f=-0.067) USER MOD ----------------------------------------------------------------- ATOM 63 N VAL A 5 4.310 3.674 3.168 1.00 0.00 N ATOM 64 CA VAL A 5 4.819 2.315 3.315 1.00 0.00 C ATOM 65 C VAL A 5 6.061 2.287 4.198 1.00 0.00 C ATOM 66 O VAL A 5 6.579 1.219 4.522 1.00 0.00 O ATOM 67 CB VAL A 5 5.160 1.693 1.948 1.00 0.00 C ATOM 68 CG1 VAL A 5 6.364 2.388 1.330 1.00 0.00 C ATOM 69 CG2 VAL A 5 5.412 0.200 2.091 1.00 0.00 C ATOM 0 HA VAL A 5 4.029 1.729 3.785 1.00 0.00 H new ATOM 0 HB VAL A 5 4.309 1.833 1.282 1.00 0.00 H new ATOM 0 HG11 VAL A 5 6.590 1.935 0.365 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.142 3.446 1.191 1.00 0.00 H new ATOM 0 HG13 VAL A 5 7.224 2.282 1.991 1.00 0.00 H new ATOM 0 HG21 VAL A 5 5.652 -0.224 1.116 1.00 0.00 H new ATOM 0 HG22 VAL A 5 6.246 0.035 2.773 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.519 -0.283 2.487 1.00 0.00 H new ATOM 79 N GLN A 6 6.534 3.468 4.583 1.00 0.00 N ATOM 80 CA GLN A 6 7.716 3.578 5.430 1.00 0.00 C ATOM 81 C GLN A 6 7.401 3.159 6.862 1.00 0.00 C ATOM 82 O GLN A 6 8.177 2.441 7.495 1.00 0.00 O ATOM 83 CB GLN A 6 8.251 5.011 5.410 1.00 0.00 C ATOM 84 CG GLN A 6 8.298 5.624 4.020 1.00 0.00 C ATOM 85 CD GLN A 6 9.297 4.935 3.112 1.00 0.00 C ATOM 86 OE1 GLN A 6 10.368 5.472 2.827 1.00 0.00 O ATOM 87 NE2 GLN A 6 8.952 3.738 2.652 1.00 0.00 N ATOM 0 H GLN A 6 6.117 4.362 4.322 1.00 0.00 H new ATOM 0 HA GLN A 6 8.479 2.907 5.035 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.626 5.632 6.051 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.254 5.021 5.837 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.307 5.571 3.570 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.555 6.680 4.101 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.054 3.330 2.914 1.00 0.00 H new ATOM 0 HE22 GLN A 6 9.585 3.226 2.037 1.00 0.00 H new ATOM 96 N LEU A 7 6.260 3.612 7.368 1.00 0.00 N ATOM 97 CA LEU A 7 5.842 3.285 8.727 1.00 0.00 C ATOM 98 C LEU A 7 5.752 1.775 8.920 1.00 0.00 C ATOM 99 O LEU A 7 6.011 1.262 10.008 1.00 0.00 O ATOM 100 CB LEU A 7 4.490 3.932 9.035 1.00 0.00 C ATOM 101 CG LEU A 7 3.801 3.466 10.318 1.00 0.00 C ATOM 102 CD1 LEU A 7 3.616 4.631 11.278 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.461 2.818 9.999 1.00 0.00 C ATOM 0 H LEU A 7 5.607 4.207 6.858 1.00 0.00 H new ATOM 0 HA LEU A 7 6.591 3.677 9.416 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.631 5.011 9.093 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.820 3.743 8.197 1.00 0.00 H new ATOM 0 HG LEU A 7 4.436 2.722 10.799 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.124 4.280 12.185 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.589 5.051 11.532 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.002 5.398 10.806 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.985 2.492 10.924 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.819 3.540 9.495 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.619 1.957 9.350 1.00 0.00 H new ATOM 115 N ALA A 8 5.384 1.068 7.856 1.00 0.00 N ATOM 116 CA ALA A 8 5.264 -0.384 7.907 1.00 0.00 C ATOM 117 C ALA A 8 6.532 -1.020 8.467 1.00 0.00 C ATOM 118 O ALA A 8 6.472 -2.021 9.181 1.00 0.00 O ATOM 119 CB ALA A 8 4.960 -0.937 6.523 1.00 0.00 C ATOM 0 H ALA A 8 5.164 1.478 6.948 1.00 0.00 H new ATOM 0 HA ALA A 8 4.439 -0.633 8.575 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.873 -2.022 6.576 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.023 -0.515 6.160 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.766 -0.670 5.840 1.00 0.00 H new ATOM 125 N ILE A 9 7.678 -0.433 8.137 1.00 0.00 N ATOM 126 CA ILE A 9 8.960 -0.943 8.608 1.00 0.00 C ATOM 127 C ILE A 9 9.095 -0.781 10.118 1.00 0.00 C ATOM 128 O ILE A 9 9.776 -1.566 10.779 1.00 0.00 O ATOM 129 CB ILE A 9 10.137 -0.227 7.919 1.00 0.00 C ATOM 130 CG1 ILE A 9 10.042 -0.388 6.400 1.00 0.00 C ATOM 131 CG2 ILE A 9 11.461 -0.773 8.432 1.00 0.00 C ATOM 132 CD1 ILE A 9 10.925 0.572 5.635 1.00 0.00 C ATOM 0 H ILE A 9 7.745 0.395 7.546 1.00 0.00 H new ATOM 0 HA ILE A 9 8.991 -2.003 8.355 1.00 0.00 H new ATOM 0 HB ILE A 9 10.087 0.836 8.157 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.313 -1.410 6.133 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.007 -0.242 6.091 1.00 0.00 H new ATOM 0 HG21 ILE A 9 12.284 -0.258 7.936 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.528 -0.613 9.508 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.521 -1.840 8.220 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.807 0.401 4.565 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.640 1.597 5.873 1.00 0.00 H new ATOM 0 HD13 ILE A 9 11.966 0.411 5.915 1.00 0.00 H new ATOM 144 N PHE A 10 8.441 0.241 10.659 1.00 0.00 N ATOM 145 CA PHE A 10 8.487 0.506 12.092 1.00 0.00 C ATOM 146 C PHE A 10 7.476 -0.361 12.838 1.00 0.00 C ATOM 147 O PHE A 10 7.674 -0.700 14.004 1.00 0.00 O ATOM 148 CB PHE A 10 8.209 1.985 12.369 1.00 0.00 C ATOM 149 CG PHE A 10 8.209 2.332 13.830 1.00 0.00 C ATOM 150 CD1 PHE A 10 9.378 2.724 14.463 1.00 0.00 C ATOM 151 CD2 PHE A 10 7.040 2.267 14.571 1.00 0.00 C ATOM 152 CE1 PHE A 10 9.381 3.044 15.807 1.00 0.00 C ATOM 153 CE2 PHE A 10 7.037 2.586 15.915 1.00 0.00 C ATOM 154 CZ PHE A 10 8.209 2.974 16.535 1.00 0.00 C ATOM 0 H PHE A 10 7.873 0.900 10.127 1.00 0.00 H new ATOM 0 HA PHE A 10 9.487 0.258 12.449 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.960 2.589 11.860 1.00 0.00 H new ATOM 0 HB3 PHE A 10 7.243 2.251 11.941 1.00 0.00 H new ATOM 0 HD1 PHE A 10 10.297 2.780 13.899 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.121 1.963 14.092 1.00 0.00 H new ATOM 0 HE1 PHE A 10 10.299 3.349 16.288 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.119 2.532 16.481 1.00 0.00 H new ATOM 0 HZ PHE A 10 8.209 3.222 17.586 1.00 0.00 H new ATOM 164 N ALA A 11 6.391 -0.714 12.156 1.00 0.00 N ATOM 165 CA ALA A 11 5.350 -1.542 12.752 1.00 0.00 C ATOM 166 C ALA A 11 5.711 -3.021 12.671 1.00 0.00 C ATOM 167 O ALA A 11 5.504 -3.773 13.622 1.00 0.00 O ATOM 168 CB ALA A 11 4.015 -1.283 12.070 1.00 0.00 C ATOM 0 H ALA A 11 6.210 -0.439 11.190 1.00 0.00 H new ATOM 0 HA ALA A 11 5.265 -1.274 13.805 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.247 -1.908 12.525 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.745 -0.233 12.186 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.096 -1.522 11.010 1.00 0.00 H new ATOM 174 N ASN A 12 6.250 -3.432 11.528 1.00 0.00 N ATOM 175 CA ASN A 12 6.639 -4.822 11.322 1.00 0.00 C ATOM 176 C ASN A 12 7.756 -5.223 12.280 1.00 0.00 C ATOM 177 O ASN A 12 7.781 -6.344 12.787 1.00 0.00 O ATOM 178 CB ASN A 12 7.089 -5.039 9.876 1.00 0.00 C ATOM 179 CG ASN A 12 6.621 -6.369 9.318 1.00 0.00 C ATOM 180 OD1 ASN A 12 7.432 -7.227 8.968 1.00 0.00 O ATOM 181 ND2 ASN A 12 5.308 -6.545 9.232 1.00 0.00 N ATOM 0 H ASN A 12 6.427 -2.822 10.730 1.00 0.00 H new ATOM 0 HA ASN A 12 5.770 -5.449 11.523 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.704 -4.231 9.254 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.177 -4.990 9.826 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.934 -7.419 8.864 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.673 -5.806 9.534 1.00 0.00 H new ATOM 188 N MET A 13 8.679 -4.298 12.524 1.00 0.00 N ATOM 189 CA MET A 13 9.798 -4.554 13.423 1.00 0.00 C ATOM 190 C MET A 13 9.330 -4.604 14.874 1.00 0.00 C ATOM 191 O MET A 13 9.854 -5.374 15.680 1.00 0.00 O ATOM 192 CB MET A 13 10.870 -3.475 13.258 1.00 0.00 C ATOM 193 CG MET A 13 12.289 -4.018 13.294 1.00 0.00 C ATOM 194 SD MET A 13 12.765 -4.610 14.929 1.00 0.00 S ATOM 195 CE MET A 13 13.115 -6.331 14.578 1.00 0.00 C ATOM 0 H MET A 13 8.674 -3.365 12.112 1.00 0.00 H new ATOM 0 HA MET A 13 10.225 -5.523 13.164 1.00 0.00 H new ATOM 0 HB2 MET A 13 10.711 -2.958 12.311 1.00 0.00 H new ATOM 0 HB3 MET A 13 10.753 -2.734 14.049 1.00 0.00 H new ATOM 0 HG2 MET A 13 12.380 -4.833 12.576 1.00 0.00 H new ATOM 0 HG3 MET A 13 12.981 -3.237 12.979 1.00 0.00 H new ATOM 0 HE1 MET A 13 13.773 -6.733 15.348 1.00 0.00 H new ATOM 0 HE2 MET A 13 12.183 -6.897 14.566 1.00 0.00 H new ATOM 0 HE3 MET A 13 13.602 -6.412 13.606 1.00 0.00 H new ATOM 205 N LEU A 14 8.341 -3.779 15.200 1.00 0.00 N ATOM 206 CA LEU A 14 7.802 -3.729 16.555 1.00 0.00 C ATOM 207 C LEU A 14 7.218 -5.079 16.958 1.00 0.00 C ATOM 208 O LEU A 14 7.018 -5.351 18.141 1.00 0.00 O ATOM 209 CB LEU A 14 6.729 -2.644 16.658 1.00 0.00 C ATOM 210 CG LEU A 14 6.729 -1.820 17.946 1.00 0.00 C ATOM 211 CD1 LEU A 14 7.054 -0.364 17.648 1.00 0.00 C ATOM 212 CD2 LEU A 14 5.386 -1.935 18.653 1.00 0.00 C ATOM 0 H LEU A 14 7.896 -3.136 14.545 1.00 0.00 H new ATOM 0 HA LEU A 14 8.618 -3.489 17.236 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.847 -1.963 15.815 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.752 -3.116 16.552 1.00 0.00 H new ATOM 0 HG LEU A 14 7.500 -2.215 18.608 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.049 0.207 18.576 1.00 0.00 H new ATOM 0 HD12 LEU A 14 8.039 -0.298 17.186 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.306 0.044 16.968 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.404 -1.342 19.568 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.597 -1.566 17.997 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.194 -2.979 18.901 1.00 0.00 H new ATOM 224 N GLY A 15 6.947 -5.921 15.966 1.00 0.00 N ATOM 225 CA GLY A 15 6.390 -7.233 16.238 1.00 0.00 C ATOM 226 C GLY A 15 7.371 -8.351 15.947 1.00 0.00 C ATOM 227 O GLY A 15 7.426 -9.344 16.673 1.00 0.00 O ATOM 0 H GLY A 15 7.103 -5.718 14.979 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.084 -7.285 17.283 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.493 -7.375 15.636 1.00 0.00 H new ATOM 231 N VAL A 16 8.147 -8.192 14.879 1.00 0.00 N ATOM 232 CA VAL A 16 9.131 -9.197 14.492 1.00 0.00 C ATOM 233 C VAL A 16 10.032 -9.563 15.666 1.00 0.00 C ATOM 234 O VAL A 16 10.599 -10.655 15.709 1.00 0.00 O ATOM 235 CB VAL A 16 10.003 -8.706 13.322 1.00 0.00 C ATOM 236 CG1 VAL A 16 11.252 -9.565 13.190 1.00 0.00 C ATOM 237 CG2 VAL A 16 9.206 -8.707 12.026 1.00 0.00 C ATOM 0 H VAL A 16 8.113 -7.377 14.267 1.00 0.00 H new ATOM 0 HA VAL A 16 8.576 -10.080 14.175 1.00 0.00 H new ATOM 0 HB VAL A 16 10.315 -7.682 13.529 1.00 0.00 H new ATOM 0 HG11 VAL A 16 11.856 -9.203 12.358 1.00 0.00 H new ATOM 0 HG12 VAL A 16 11.832 -9.508 14.111 1.00 0.00 H new ATOM 0 HG13 VAL A 16 10.964 -10.600 13.006 1.00 0.00 H new ATOM 0 HG21 VAL A 16 9.838 -8.357 11.210 1.00 0.00 H new ATOM 0 HG22 VAL A 16 8.863 -9.719 11.811 1.00 0.00 H new ATOM 0 HG23 VAL A 16 8.345 -8.046 12.128 1.00 0.00 H new ATOM 247 N SER A 17 10.161 -8.643 16.616 1.00 0.00 N ATOM 248 CA SER A 17 10.997 -8.868 17.789 1.00 0.00 C ATOM 249 C SER A 17 10.440 -10.002 18.644 1.00 0.00 C ATOM 250 O SER A 17 11.134 -10.979 18.930 1.00 0.00 O ATOM 251 CB SER A 17 11.098 -7.589 18.622 1.00 0.00 C ATOM 252 OG SER A 17 11.234 -6.449 17.792 1.00 0.00 O ATOM 0 H SER A 17 9.697 -7.735 16.596 1.00 0.00 H new ATOM 0 HA SER A 17 11.993 -9.150 17.446 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.209 -7.486 19.244 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.952 -7.656 19.295 1.00 0.00 H new ATOM 0 HG SER A 17 11.295 -5.645 18.348 1.00 0.00 H new ATOM 258 N LEU A 18 9.182 -9.866 19.049 1.00 0.00 N ATOM 259 CA LEU A 18 8.529 -10.879 19.872 1.00 0.00 C ATOM 260 C LEU A 18 8.380 -12.189 19.106 1.00 0.00 C ATOM 261 O LEU A 18 8.313 -13.265 19.702 1.00 0.00 O ATOM 262 CB LEU A 18 7.156 -10.384 20.331 1.00 0.00 C ATOM 263 CG LEU A 18 7.082 -8.921 20.769 1.00 0.00 C ATOM 264 CD1 LEU A 18 5.690 -8.587 21.282 1.00 0.00 C ATOM 265 CD2 LEU A 18 8.129 -8.629 21.834 1.00 0.00 C ATOM 0 H LEU A 18 8.594 -9.065 18.821 1.00 0.00 H new ATOM 0 HA LEU A 18 9.154 -11.060 20.746 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.447 -10.535 19.517 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.826 -11.008 21.161 1.00 0.00 H new ATOM 0 HG LEU A 18 7.288 -8.292 19.903 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.657 -7.542 21.589 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.960 -8.756 20.490 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.454 -9.223 22.135 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.061 -7.583 22.134 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.954 -9.267 22.701 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.122 -8.828 21.432 1.00 0.00 H new ATOM 277 N PHE A 19 8.331 -12.092 17.781 1.00 0.00 N ATOM 278 CA PHE A 19 8.192 -13.270 16.933 1.00 0.00 C ATOM 279 C PHE A 19 9.522 -14.005 16.799 1.00 0.00 C ATOM 280 O PHE A 19 9.675 -15.129 17.280 1.00 0.00 O ATOM 281 CB PHE A 19 7.675 -12.870 15.550 1.00 0.00 C ATOM 282 CG PHE A 19 7.418 -14.041 14.644 1.00 0.00 C ATOM 283 CD1 PHE A 19 7.013 -15.259 15.164 1.00 0.00 C ATOM 284 CD2 PHE A 19 7.580 -13.922 13.273 1.00 0.00 C ATOM 285 CE1 PHE A 19 6.777 -16.338 14.333 1.00 0.00 C ATOM 286 CE2 PHE A 19 7.345 -14.997 12.437 1.00 0.00 C ATOM 287 CZ PHE A 19 6.941 -16.207 12.968 1.00 0.00 C ATOM 0 H PHE A 19 8.386 -11.210 17.272 1.00 0.00 H new ATOM 0 HA PHE A 19 7.473 -13.942 17.402 1.00 0.00 H new ATOM 0 HB2 PHE A 19 6.752 -12.301 15.666 1.00 0.00 H new ATOM 0 HB3 PHE A 19 8.400 -12.208 15.077 1.00 0.00 H new ATOM 0 HD1 PHE A 19 6.880 -15.367 16.230 1.00 0.00 H new ATOM 0 HD2 PHE A 19 7.894 -12.978 12.853 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.464 -17.283 14.751 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.477 -14.892 11.370 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.754 -17.048 12.317 1.00 0.00 H new ATOM 297 N LEU A 20 10.482 -13.362 16.143 1.00 0.00 N ATOM 298 CA LEU A 20 11.801 -13.954 15.944 1.00 0.00 C ATOM 299 C LEU A 20 12.372 -14.466 17.263 1.00 0.00 C ATOM 300 O LEU A 20 13.085 -15.470 17.295 1.00 0.00 O ATOM 301 CB LEU A 20 12.753 -12.929 15.326 1.00 0.00 C ATOM 302 CG LEU A 20 13.379 -11.924 16.295 1.00 0.00 C ATOM 303 CD1 LEU A 20 14.682 -12.468 16.860 1.00 0.00 C ATOM 304 CD2 LEU A 20 13.612 -10.589 15.603 1.00 0.00 C ATOM 0 H LEU A 20 10.372 -12.431 15.740 1.00 0.00 H new ATOM 0 HA LEU A 20 11.695 -14.799 15.263 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.556 -13.467 14.822 1.00 0.00 H new ATOM 0 HB3 LEU A 20 12.211 -12.375 14.560 1.00 0.00 H new ATOM 0 HG LEU A 20 12.686 -11.766 17.121 1.00 0.00 H new ATOM 0 HD11 LEU A 20 15.113 -11.740 17.547 1.00 0.00 H new ATOM 0 HD12 LEU A 20 14.487 -13.399 17.393 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.381 -12.656 16.045 1.00 0.00 H new ATOM 0 HD21 LEU A 20 14.058 -9.887 16.308 1.00 0.00 H new ATOM 0 HD22 LEU A 20 14.285 -10.730 14.757 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.661 -10.192 15.248 1.00 0.00 H new ATOM 316 N LEU A 21 12.053 -13.771 18.349 1.00 0.00 N ATOM 317 CA LEU A 21 12.532 -14.157 19.672 1.00 0.00 C ATOM 318 C LEU A 21 11.987 -15.524 20.072 1.00 0.00 C ATOM 319 O LEU A 21 12.738 -16.405 20.491 1.00 0.00 O ATOM 320 CB LEU A 21 12.125 -13.109 20.709 1.00 0.00 C ATOM 321 CG LEU A 21 13.072 -11.920 20.870 1.00 0.00 C ATOM 322 CD1 LEU A 21 12.375 -10.774 21.587 1.00 0.00 C ATOM 323 CD2 LEU A 21 14.328 -12.336 21.623 1.00 0.00 C ATOM 0 H LEU A 21 11.465 -12.938 18.340 1.00 0.00 H new ATOM 0 HA LEU A 21 13.620 -14.218 19.634 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.139 -12.729 20.444 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.027 -13.603 21.676 1.00 0.00 H new ATOM 0 HG LEU A 21 13.364 -11.577 19.877 1.00 0.00 H new ATOM 0 HD11 LEU A 21 13.065 -9.937 21.692 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.507 -10.458 21.009 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.053 -11.105 22.574 1.00 0.00 H new ATOM 0 HD21 LEU A 21 14.990 -11.477 21.728 1.00 0.00 H new ATOM 0 HD22 LEU A 21 14.054 -12.706 22.611 1.00 0.00 H new ATOM 0 HD23 LEU A 21 14.840 -13.123 21.070 1.00 0.00 H new ATOM 335 N VAL A 22 10.675 -15.694 19.938 1.00 0.00 N ATOM 336 CA VAL A 22 10.029 -16.955 20.282 1.00 0.00 C ATOM 337 C VAL A 22 10.461 -18.070 19.336 1.00 0.00 C ATOM 338 O VAL A 22 10.765 -19.182 19.768 1.00 0.00 O ATOM 339 CB VAL A 22 8.495 -16.829 20.242 1.00 0.00 C ATOM 340 CG1 VAL A 22 7.840 -18.155 20.596 1.00 0.00 C ATOM 341 CG2 VAL A 22 8.027 -15.726 21.180 1.00 0.00 C ATOM 0 H VAL A 22 10.039 -14.974 19.594 1.00 0.00 H new ATOM 0 HA VAL A 22 10.339 -17.203 21.297 1.00 0.00 H new ATOM 0 HB VAL A 22 8.196 -16.564 19.228 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.756 -18.046 20.562 1.00 0.00 H new ATOM 0 HG12 VAL A 22 8.150 -18.917 19.881 1.00 0.00 H new ATOM 0 HG13 VAL A 22 8.143 -18.454 21.599 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.940 -15.651 21.139 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.337 -15.959 22.199 1.00 0.00 H new ATOM 0 HG23 VAL A 22 8.468 -14.777 20.875 1.00 0.00 H new ATOM 351 N VAL A 23 10.487 -17.764 18.043 1.00 0.00 N ATOM 352 CA VAL A 23 10.884 -18.740 17.035 1.00 0.00 C ATOM 353 C VAL A 23 12.271 -19.300 17.328 1.00 0.00 C ATOM 354 O VAL A 23 12.464 -20.516 17.379 1.00 0.00 O ATOM 355 CB VAL A 23 10.879 -18.123 15.624 1.00 0.00 C ATOM 356 CG1 VAL A 23 11.108 -19.196 14.570 1.00 0.00 C ATOM 357 CG2 VAL A 23 9.573 -17.385 15.370 1.00 0.00 C ATOM 0 H VAL A 23 10.238 -16.848 17.669 1.00 0.00 H new ATOM 0 HA VAL A 23 10.154 -19.548 17.073 1.00 0.00 H new ATOM 0 HB VAL A 23 11.695 -17.404 15.559 1.00 0.00 H new ATOM 0 HG11 VAL A 23 11.101 -18.741 13.580 1.00 0.00 H new ATOM 0 HG12 VAL A 23 12.072 -19.675 14.742 1.00 0.00 H new ATOM 0 HG13 VAL A 23 10.316 -19.942 14.632 1.00 0.00 H new ATOM 0 HG21 VAL A 23 9.587 -16.955 14.368 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.739 -18.082 15.455 1.00 0.00 H new ATOM 0 HG23 VAL A 23 9.456 -16.589 16.105 1.00 0.00 H new ATOM 367 N LEU A 24 13.235 -18.407 17.520 1.00 0.00 N ATOM 368 CA LEU A 24 14.607 -18.811 17.809 1.00 0.00 C ATOM 369 C LEU A 24 14.706 -19.452 19.190 1.00 0.00 C ATOM 370 O LEU A 24 15.609 -20.247 19.453 1.00 0.00 O ATOM 371 CB LEU A 24 15.543 -17.605 17.725 1.00 0.00 C ATOM 372 CG LEU A 24 16.733 -17.743 16.774 1.00 0.00 C ATOM 373 CD1 LEU A 24 16.645 -16.715 15.657 1.00 0.00 C ATOM 374 CD2 LEU A 24 18.043 -17.598 17.534 1.00 0.00 C ATOM 0 H LEU A 24 13.092 -17.398 17.481 1.00 0.00 H new ATOM 0 HA LEU A 24 14.908 -19.548 17.064 1.00 0.00 H new ATOM 0 HB2 LEU A 24 14.958 -16.737 17.420 1.00 0.00 H new ATOM 0 HB3 LEU A 24 15.925 -17.396 18.724 1.00 0.00 H new ATOM 0 HG LEU A 24 16.704 -18.737 16.328 1.00 0.00 H new ATOM 0 HD11 LEU A 24 17.500 -16.828 14.990 1.00 0.00 H new ATOM 0 HD12 LEU A 24 15.724 -16.867 15.095 1.00 0.00 H new ATOM 0 HD13 LEU A 24 16.648 -15.712 16.084 1.00 0.00 H new ATOM 0 HD21 LEU A 24 18.879 -17.699 16.841 1.00 0.00 H new ATOM 0 HD22 LEU A 24 18.082 -16.618 18.009 1.00 0.00 H new ATOM 0 HD23 LEU A 24 18.109 -18.373 18.297 1.00 0.00 H new ATOM 386 N TYR A 25 13.771 -19.103 20.066 1.00 0.00 N ATOM 387 CA TYR A 25 13.754 -19.643 21.421 1.00 0.00 C ATOM 388 C TYR A 25 13.336 -21.111 21.416 1.00 0.00 C ATOM 389 O TYR A 25 13.987 -21.956 22.032 1.00 0.00 O ATOM 390 CB TYR A 25 12.802 -18.834 22.303 1.00 0.00 C ATOM 391 CG TYR A 25 12.782 -19.286 23.746 1.00 0.00 C ATOM 392 CD1 TYR A 25 13.938 -19.742 24.367 1.00 0.00 C ATOM 393 CD2 TYR A 25 11.608 -19.256 24.488 1.00 0.00 C ATOM 394 CE1 TYR A 25 13.925 -20.157 25.685 1.00 0.00 C ATOM 395 CE2 TYR A 25 11.586 -19.667 25.806 1.00 0.00 C ATOM 396 CZ TYR A 25 12.747 -20.117 26.400 1.00 0.00 C ATOM 397 OH TYR A 25 12.729 -20.528 27.713 1.00 0.00 O ATOM 0 H TYR A 25 13.015 -18.449 19.863 1.00 0.00 H new ATOM 0 HA TYR A 25 14.763 -19.572 21.826 1.00 0.00 H new ATOM 0 HB2 TYR A 25 13.089 -17.783 22.264 1.00 0.00 H new ATOM 0 HB3 TYR A 25 11.794 -18.905 21.895 1.00 0.00 H new ATOM 0 HD1 TYR A 25 14.863 -19.773 23.810 1.00 0.00 H new ATOM 0 HD2 TYR A 25 10.697 -18.905 24.026 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.832 -20.511 26.152 1.00 0.00 H new ATOM 0 HE2 TYR A 25 10.665 -19.636 26.369 1.00 0.00 H new ATOM 0 HH TYR A 25 11.822 -20.435 28.072 1.00 0.00 H new ATOM 407 N HIS A 26 12.247 -21.407 20.714 1.00 0.00 N ATOM 408 CA HIS A 26 11.742 -22.773 20.627 1.00 0.00 C ATOM 409 C HIS A 26 12.720 -23.666 19.870 1.00 0.00 C ATOM 410 O HIS A 26 12.965 -24.807 20.263 1.00 0.00 O ATOM 411 CB HIS A 26 10.378 -22.791 19.937 1.00 0.00 C ATOM 412 CG HIS A 26 9.229 -22.948 20.885 1.00 0.00 C ATOM 413 ND1 HIS A 26 8.570 -21.877 21.452 1.00 0.00 N ATOM 414 CD2 HIS A 26 8.621 -24.058 21.364 1.00 0.00 C ATOM 415 CE1 HIS A 26 7.607 -22.323 22.240 1.00 0.00 C ATOM 416 NE2 HIS A 26 7.617 -23.643 22.204 1.00 0.00 N ATOM 0 H HIS A 26 11.698 -20.720 20.197 1.00 0.00 H new ATOM 0 HA HIS A 26 11.634 -23.160 21.640 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.252 -21.865 19.376 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.356 -23.607 19.214 1.00 0.00 H new ATOM 0 HD2 HIS A 26 8.878 -25.080 21.129 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.928 -21.712 22.815 1.00 0.00 H new ATOM 0 HE2 HIS A 26 6.982 -24.255 22.717 1.00 0.00 H new ATOM 424 N TYR A 27 13.275 -23.141 18.784 1.00 0.00 N ATOM 425 CA TYR A 27 14.224 -23.892 17.971 1.00 0.00 C ATOM 426 C TYR A 27 15.476 -24.236 18.772 1.00 0.00 C ATOM 427 O TYR A 27 15.852 -25.402 18.887 1.00 0.00 O ATOM 428 CB TYR A 27 14.607 -23.090 16.726 1.00 0.00 C ATOM 429 CG TYR A 27 15.827 -23.626 16.012 1.00 0.00 C ATOM 430 CD1 TYR A 27 17.101 -23.180 16.343 1.00 0.00 C ATOM 431 CD2 TYR A 27 15.707 -24.579 15.008 1.00 0.00 C ATOM 432 CE1 TYR A 27 18.219 -23.667 15.693 1.00 0.00 C ATOM 433 CE2 TYR A 27 16.819 -25.072 14.354 1.00 0.00 C ATOM 434 CZ TYR A 27 18.073 -24.613 14.699 1.00 0.00 C ATOM 435 OH TYR A 27 19.184 -25.101 14.051 1.00 0.00 O ATOM 0 H TYR A 27 13.084 -22.198 18.446 1.00 0.00 H new ATOM 0 HA TYR A 27 13.744 -24.821 17.664 1.00 0.00 H new ATOM 0 HB2 TYR A 27 13.765 -23.085 16.034 1.00 0.00 H new ATOM 0 HB3 TYR A 27 14.790 -22.055 17.013 1.00 0.00 H new ATOM 0 HD1 TYR A 27 17.219 -22.440 17.121 1.00 0.00 H new ATOM 0 HD2 TYR A 27 14.727 -24.941 14.734 1.00 0.00 H new ATOM 0 HE1 TYR A 27 19.202 -23.309 15.962 1.00 0.00 H new ATOM 0 HE2 TYR A 27 16.707 -25.813 13.576 1.00 0.00 H new ATOM 0 HH TYR A 27 18.908 -25.760 13.380 1.00 0.00 H new ATOM 445 N VAL A 28 16.116 -23.211 19.326 1.00 0.00 N ATOM 446 CA VAL A 28 17.325 -23.403 20.119 1.00 0.00 C ATOM 447 C VAL A 28 17.044 -24.256 21.351 1.00 0.00 C ATOM 448 O VAL A 28 17.858 -25.095 21.736 1.00 0.00 O ATOM 449 CB VAL A 28 17.923 -22.056 20.566 1.00 0.00 C ATOM 450 CG1 VAL A 28 19.104 -22.279 21.497 1.00 0.00 C ATOM 451 CG2 VAL A 28 18.335 -21.230 19.357 1.00 0.00 C ATOM 0 H VAL A 28 15.818 -22.239 19.240 1.00 0.00 H new ATOM 0 HA VAL A 28 18.044 -23.917 19.481 1.00 0.00 H new ATOM 0 HB VAL A 28 17.160 -21.502 21.113 1.00 0.00 H new ATOM 0 HG11 VAL A 28 19.513 -21.316 21.802 1.00 0.00 H new ATOM 0 HG12 VAL A 28 18.774 -22.829 22.378 1.00 0.00 H new ATOM 0 HG13 VAL A 28 19.873 -22.852 20.979 1.00 0.00 H new ATOM 0 HG21 VAL A 28 18.756 -20.281 19.691 1.00 0.00 H new ATOM 0 HG22 VAL A 28 19.082 -21.776 18.781 1.00 0.00 H new ATOM 0 HG23 VAL A 28 17.463 -21.040 18.732 1.00 0.00 H new ATOM 461 N ALA A 29 15.886 -24.035 21.965 1.00 0.00 N ATOM 462 CA ALA A 29 15.496 -24.785 23.152 1.00 0.00 C ATOM 463 C ALA A 29 15.314 -26.265 22.832 1.00 0.00 C ATOM 464 O ALA A 29 15.590 -27.129 23.665 1.00 0.00 O ATOM 465 CB ALA A 29 14.218 -24.210 23.743 1.00 0.00 C ATOM 0 H ALA A 29 15.202 -23.343 21.660 1.00 0.00 H new ATOM 0 HA ALA A 29 16.296 -24.695 23.887 1.00 0.00 H new ATOM 0 HB1 ALA A 29 13.938 -24.780 24.629 1.00 0.00 H new ATOM 0 HB2 ALA A 29 14.381 -23.168 24.018 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.417 -24.269 23.006 1.00 0.00 H new ATOM 471 N VAL A 30 14.848 -26.551 21.621 1.00 0.00 N ATOM 472 CA VAL A 30 14.630 -27.926 21.190 1.00 0.00 C ATOM 473 C VAL A 30 15.898 -28.522 20.589 1.00 0.00 C ATOM 474 O VAL A 30 16.073 -29.739 20.564 1.00 0.00 O ATOM 475 CB VAL A 30 13.493 -28.017 20.155 1.00 0.00 C ATOM 476 CG1 VAL A 30 13.357 -29.440 19.634 1.00 0.00 C ATOM 477 CG2 VAL A 30 12.183 -27.535 20.760 1.00 0.00 C ATOM 0 H VAL A 30 14.614 -25.848 20.920 1.00 0.00 H new ATOM 0 HA VAL A 30 14.350 -28.494 22.077 1.00 0.00 H new ATOM 0 HB VAL A 30 13.739 -27.370 19.313 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.549 -29.485 18.904 1.00 0.00 H new ATOM 0 HG12 VAL A 30 14.290 -29.745 19.161 1.00 0.00 H new ATOM 0 HG13 VAL A 30 13.134 -30.111 20.463 1.00 0.00 H new ATOM 0 HG21 VAL A 30 11.390 -27.606 20.015 1.00 0.00 H new ATOM 0 HG22 VAL A 30 11.930 -28.155 21.620 1.00 0.00 H new ATOM 0 HG23 VAL A 30 12.289 -26.498 21.079 1.00 0.00 H new ATOM 487 N ASN A 31 16.781 -27.654 20.105 1.00 0.00 N ATOM 488 CA ASN A 31 18.035 -28.094 19.503 1.00 0.00 C ATOM 489 C ASN A 31 19.132 -28.214 20.557 1.00 0.00 C ATOM 490 O ASN A 31 20.122 -28.916 20.359 1.00 0.00 O ATOM 491 CB ASN A 31 18.468 -27.119 18.407 1.00 0.00 C ATOM 492 CG ASN A 31 18.250 -27.679 17.015 1.00 0.00 C ATOM 493 OD1 ASN A 31 19.074 -28.438 16.503 1.00 0.00 O ATOM 494 ND2 ASN A 31 17.137 -27.306 16.395 1.00 0.00 N ATOM 0 H ASN A 31 16.651 -26.642 20.118 1.00 0.00 H new ATOM 0 HA ASN A 31 17.872 -29.077 19.061 1.00 0.00 H new ATOM 0 HB2 ASN A 31 17.911 -26.188 18.512 1.00 0.00 H new ATOM 0 HB3 ASN A 31 19.523 -26.876 18.537 1.00 0.00 H new ATOM 0 HD21 ASN A 31 16.936 -27.650 15.456 1.00 0.00 H new ATOM 0 HD22 ASN A 31 16.482 -26.675 16.858 1.00 0.00 H new ATOM 501 N ASN A 32 18.946 -27.523 21.677 1.00 0.00 N ATOM 502 CA ASN A 32 19.920 -27.551 22.763 1.00 0.00 C ATOM 503 C ASN A 32 19.398 -28.368 23.940 1.00 0.00 C ATOM 504 O ASN A 32 18.326 -28.104 24.485 1.00 0.00 O ATOM 505 CB ASN A 32 20.247 -26.128 23.220 1.00 0.00 C ATOM 506 CG ASN A 32 21.100 -25.379 22.214 1.00 0.00 C ATOM 507 OD1 ASN A 32 22.161 -24.855 22.552 1.00 0.00 O ATOM 508 ND2 ASN A 32 20.638 -25.326 20.970 1.00 0.00 N ATOM 0 H ASN A 32 18.131 -26.937 21.857 1.00 0.00 H new ATOM 0 HA ASN A 32 20.829 -28.023 22.390 1.00 0.00 H new ATOM 0 HB2 ASN A 32 19.319 -25.580 23.385 1.00 0.00 H new ATOM 0 HB3 ASN A 32 20.768 -26.167 24.176 1.00 0.00 H new ATOM 0 HD21 ASN A 32 21.168 -24.836 20.249 1.00 0.00 H new ATOM 0 HD22 ASN A 32 19.753 -25.775 20.735 1.00 0.00 H new