USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 250 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 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot -65:sc= 1.24 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.661 K(o=0.66,f=-3.7!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 172:sc= 0.273 USER MOD Single : B 105 HIS : no HE2:sc= 1.02 K(o=1,f=-3.1!) USER MOD Single : B 109 SER OG : rot 180:sc= 0 USER MOD Single : B 110 HIS : no HE2:sc= -0.0722 X(o=-0.072,f=-0.26) USER MOD Single : B 116 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 14.184 22.479 8.097 1.00 0.00 N ATOM 11 CA ILE A 2 14.879 21.280 7.583 1.00 0.00 C ATOM 12 C ILE A 2 16.105 21.630 6.724 1.00 0.00 C ATOM 13 O ILE A 2 17.206 21.142 6.976 1.00 0.00 O ATOM 14 CB ILE A 2 13.867 20.393 6.806 1.00 0.00 C ATOM 15 CG1 ILE A 2 12.736 19.837 7.705 1.00 0.00 C ATOM 16 CG2 ILE A 2 14.559 19.247 6.051 1.00 0.00 C ATOM 17 CD1 ILE A 2 13.164 18.811 8.767 1.00 0.00 C ATOM 0 HA ILE A 2 15.267 20.720 8.434 1.00 0.00 H new ATOM 0 HB ILE A 2 13.406 21.056 6.074 1.00 0.00 H new ATOM 0 HG12 ILE A 2 12.255 20.675 8.210 1.00 0.00 H new ATOM 0 HG13 ILE A 2 11.983 19.376 7.065 1.00 0.00 H new ATOM 0 HG21 ILE A 2 13.811 18.655 5.523 1.00 0.00 H new ATOM 0 HG22 ILE A 2 15.268 19.660 5.333 1.00 0.00 H new ATOM 0 HG23 ILE A 2 15.090 18.612 6.760 1.00 0.00 H new ATOM 0 HD11 ILE A 2 12.291 18.491 9.337 1.00 0.00 H new ATOM 0 HD12 ILE A 2 13.614 17.947 8.278 1.00 0.00 H new ATOM 0 HD13 ILE A 2 13.890 19.266 9.441 1.00 0.00 H new ATOM 29 N VAL A 3 15.923 22.497 5.723 1.00 0.00 N ATOM 30 CA VAL A 3 16.951 22.770 4.698 1.00 0.00 C ATOM 31 C VAL A 3 18.124 23.578 5.260 1.00 0.00 C ATOM 32 O VAL A 3 19.278 23.309 4.942 1.00 0.00 O ATOM 33 CB VAL A 3 16.329 23.484 3.474 1.00 0.00 C ATOM 34 CG1 VAL A 3 17.352 23.703 2.354 1.00 0.00 C ATOM 35 CG2 VAL A 3 15.161 22.687 2.878 1.00 0.00 C ATOM 0 H VAL A 3 15.063 23.031 5.595 1.00 0.00 H new ATOM 0 HA VAL A 3 17.348 21.808 4.375 1.00 0.00 H new ATOM 0 HB VAL A 3 15.976 24.444 3.850 1.00 0.00 H new ATOM 0 HG11 VAL A 3 16.871 24.207 1.516 1.00 0.00 H new ATOM 0 HG12 VAL A 3 18.172 24.318 2.725 1.00 0.00 H new ATOM 0 HG13 VAL A 3 17.741 22.740 2.024 1.00 0.00 H new ATOM 0 HG21 VAL A 3 14.754 23.224 2.021 1.00 0.00 H new ATOM 0 HG22 VAL A 3 15.515 21.707 2.557 1.00 0.00 H new ATOM 0 HG23 VAL A 3 14.383 22.563 3.632 1.00 0.00 H new ATOM 45 N GLU A 4 17.841 24.549 6.132 1.00 0.00 N ATOM 46 CA GLU A 4 18.828 25.504 6.666 1.00 0.00 C ATOM 47 C GLU A 4 20.013 24.812 7.349 1.00 0.00 C ATOM 48 O GLU A 4 21.159 25.223 7.164 1.00 0.00 O ATOM 49 CB GLU A 4 18.142 26.425 7.691 1.00 0.00 C ATOM 50 CG GLU A 4 17.037 27.296 7.081 1.00 0.00 C ATOM 51 CD GLU A 4 16.290 28.067 8.182 1.00 0.00 C ATOM 52 OE1 GLU A 4 15.525 27.421 8.940 1.00 0.00 O ATOM 53 OE2 GLU A 4 16.456 29.307 8.294 1.00 0.00 O ATOM 0 H GLU A 4 16.901 24.700 6.497 1.00 0.00 H new ATOM 0 HA GLU A 4 19.215 26.071 5.819 1.00 0.00 H new ATOM 0 HB2 GLU A 4 17.716 25.816 8.488 1.00 0.00 H new ATOM 0 HB3 GLU A 4 18.892 27.070 8.149 1.00 0.00 H new ATOM 0 HG2 GLU A 4 17.470 27.997 6.368 1.00 0.00 H new ATOM 0 HG3 GLU A 4 16.337 26.671 6.528 1.00 0.00 H new ATOM 60 N GLN A 5 19.750 23.730 8.093 1.00 0.00 N ATOM 61 CA GLN A 5 20.744 23.006 8.893 1.00 0.00 C ATOM 62 C GLN A 5 21.878 22.395 8.050 1.00 0.00 C ATOM 63 O GLN A 5 23.020 22.354 8.510 1.00 0.00 O ATOM 64 CB GLN A 5 20.026 21.901 9.680 1.00 0.00 C ATOM 65 CG GLN A 5 19.144 22.458 10.808 1.00 0.00 C ATOM 66 CD GLN A 5 18.341 21.350 11.484 1.00 0.00 C ATOM 67 OE1 GLN A 5 18.834 20.600 12.316 1.00 0.00 O ATOM 68 NE2 GLN A 5 17.077 21.191 11.149 1.00 0.00 N ATOM 0 H GLN A 5 18.816 23.324 8.156 1.00 0.00 H new ATOM 0 HA GLN A 5 21.216 23.725 9.563 1.00 0.00 H new ATOM 0 HB2 GLN A 5 19.410 21.315 8.998 1.00 0.00 H new ATOM 0 HB3 GLN A 5 20.766 21.222 10.104 1.00 0.00 H new ATOM 0 HG2 GLN A 5 19.769 22.960 11.547 1.00 0.00 H new ATOM 0 HG3 GLN A 5 18.464 23.208 10.404 1.00 0.00 H new ATOM 0 HE21 GLN A 5 16.651 21.808 10.457 1.00 0.00 H new ATOM 0 HE22 GLN A 5 16.524 20.451 11.581 1.00 0.00 H new ATOM 77 N CYS A 6 21.579 21.966 6.821 1.00 0.00 N ATOM 78 CA CYS A 6 22.553 21.385 5.885 1.00 0.00 C ATOM 79 C CYS A 6 22.907 22.295 4.695 1.00 0.00 C ATOM 80 O CYS A 6 23.831 21.987 3.939 1.00 0.00 O ATOM 81 CB CYS A 6 22.052 20.016 5.424 1.00 0.00 C ATOM 82 SG CYS A 6 21.822 18.802 6.748 1.00 0.00 S ATOM 0 H CYS A 6 20.635 22.013 6.438 1.00 0.00 H new ATOM 0 HA CYS A 6 23.492 21.273 6.426 1.00 0.00 H new ATOM 0 HB2 CYS A 6 21.103 20.149 4.904 1.00 0.00 H new ATOM 0 HB3 CYS A 6 22.759 19.612 4.699 1.00 0.00 H new ATOM 87 N CYS A 7 22.196 23.416 4.529 1.00 0.00 N ATOM 88 CA CYS A 7 22.489 24.424 3.516 1.00 0.00 C ATOM 89 C CYS A 7 23.452 25.504 4.044 1.00 0.00 C ATOM 90 O CYS A 7 24.382 25.899 3.340 1.00 0.00 O ATOM 91 CB CYS A 7 21.159 24.997 3.015 1.00 0.00 C ATOM 92 SG CYS A 7 21.301 26.207 1.673 1.00 0.00 S ATOM 0 H CYS A 7 21.388 23.648 5.107 1.00 0.00 H new ATOM 0 HA CYS A 7 23.014 23.970 2.676 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.531 24.173 2.676 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.644 25.466 3.854 1.00 0.00 H new ATOM 97 N THR A 8 23.301 25.943 5.302 1.00 0.00 N ATOM 98 CA THR A 8 24.181 26.957 5.928 1.00 0.00 C ATOM 99 C THR A 8 25.462 26.374 6.544 1.00 0.00 C ATOM 100 O THR A 8 26.455 27.090 6.685 1.00 0.00 O ATOM 101 CB THR A 8 23.438 27.794 6.985 1.00 0.00 C ATOM 102 OG1 THR A 8 23.016 27.011 8.082 1.00 0.00 O ATOM 103 CG2 THR A 8 22.214 28.516 6.413 1.00 0.00 C ATOM 0 H THR A 8 22.564 25.607 5.922 1.00 0.00 H new ATOM 0 HA THR A 8 24.482 27.602 5.103 1.00 0.00 H new ATOM 0 HB THR A 8 24.165 28.534 7.320 1.00 0.00 H new ATOM 0 HG1 THR A 8 22.347 26.361 7.782 1.00 0.00 H new ATOM 0 HG21 THR A 8 21.729 29.091 7.202 1.00 0.00 H new ATOM 0 HG22 THR A 8 22.528 29.189 5.615 1.00 0.00 H new ATOM 0 HG23 THR A 8 21.513 27.783 6.014 1.00 0.00 H new ATOM 111 N SER A 9 25.468 25.070 6.845 1.00 0.00 N ATOM 112 CA SER A 9 26.587 24.303 7.415 1.00 0.00 C ATOM 113 C SER A 9 26.655 22.897 6.803 1.00 0.00 C ATOM 114 O SER A 9 25.672 22.416 6.242 1.00 0.00 O ATOM 115 CB SER A 9 26.433 24.177 8.943 1.00 0.00 C ATOM 116 OG SER A 9 26.500 25.443 9.587 1.00 0.00 O ATOM 0 H SER A 9 24.646 24.487 6.689 1.00 0.00 H new ATOM 0 HA SER A 9 27.507 24.840 7.183 1.00 0.00 H new ATOM 0 HB2 SER A 9 25.480 23.702 9.174 1.00 0.00 H new ATOM 0 HB3 SER A 9 27.216 23.528 9.335 1.00 0.00 H new ATOM 0 HG SER A 9 26.397 25.324 10.554 1.00 0.00 H new ATOM 122 N ILE A 10 27.800 22.219 6.919 1.00 0.00 N ATOM 123 CA ILE A 10 27.989 20.852 6.398 1.00 0.00 C ATOM 124 C ILE A 10 27.198 19.805 7.204 1.00 0.00 C ATOM 125 O ILE A 10 26.941 19.988 8.397 1.00 0.00 O ATOM 126 CB ILE A 10 29.488 20.488 6.283 1.00 0.00 C ATOM 127 CG1 ILE A 10 30.203 20.425 7.654 1.00 0.00 C ATOM 128 CG2 ILE A 10 30.178 21.477 5.329 1.00 0.00 C ATOM 129 CD1 ILE A 10 31.642 19.900 7.581 1.00 0.00 C ATOM 0 H ILE A 10 28.628 22.599 7.378 1.00 0.00 H new ATOM 0 HA ILE A 10 27.577 20.837 5.389 1.00 0.00 H new ATOM 0 HB ILE A 10 29.558 19.480 5.874 1.00 0.00 H new ATOM 0 HG12 ILE A 10 30.212 21.422 8.094 1.00 0.00 H new ATOM 0 HG13 ILE A 10 29.627 19.786 8.324 1.00 0.00 H new ATOM 0 HG21 ILE A 10 31.235 21.224 5.245 1.00 0.00 H new ATOM 0 HG22 ILE A 10 29.712 21.419 4.345 1.00 0.00 H new ATOM 0 HG23 ILE A 10 30.077 22.490 5.719 1.00 0.00 H new ATOM 0 HD11 ILE A 10 32.075 19.886 8.581 1.00 0.00 H new ATOM 0 HD12 ILE A 10 31.640 18.890 7.172 1.00 0.00 H new ATOM 0 HD13 ILE A 10 32.235 20.551 6.938 1.00 0.00 H new ATOM 141 N CYS A 11 26.838 18.692 6.555 1.00 0.00 N ATOM 142 CA CYS A 11 26.080 17.582 7.151 1.00 0.00 C ATOM 143 C CYS A 11 26.643 16.196 6.801 1.00 0.00 C ATOM 144 O CYS A 11 27.314 16.015 5.783 1.00 0.00 O ATOM 145 CB CYS A 11 24.611 17.668 6.721 1.00 0.00 C ATOM 146 SG CYS A 11 23.615 18.799 7.715 1.00 0.00 S ATOM 0 H CYS A 11 27.071 18.533 5.575 1.00 0.00 H new ATOM 0 HA CYS A 11 26.170 17.690 8.232 1.00 0.00 H new ATOM 0 HB2 CYS A 11 24.567 17.983 5.678 1.00 0.00 H new ATOM 0 HB3 CYS A 11 24.170 16.672 6.772 1.00 0.00 H new ATOM 151 N SER A 12 26.302 15.211 7.635 1.00 0.00 N ATOM 152 CA SER A 12 26.546 13.779 7.414 1.00 0.00 C ATOM 153 C SER A 12 25.260 13.040 7.047 1.00 0.00 C ATOM 154 O SER A 12 24.157 13.510 7.325 1.00 0.00 O ATOM 155 CB SER A 12 27.239 13.146 8.630 1.00 0.00 C ATOM 156 OG SER A 12 28.556 13.658 8.764 1.00 0.00 O ATOM 0 H SER A 12 25.829 15.394 8.520 1.00 0.00 H new ATOM 0 HA SER A 12 27.221 13.683 6.563 1.00 0.00 H new ATOM 0 HB2 SER A 12 26.666 13.354 9.534 1.00 0.00 H new ATOM 0 HB3 SER A 12 27.272 12.062 8.516 1.00 0.00 H new ATOM 0 HG SER A 12 28.988 13.249 9.543 1.00 0.00 H new ATOM 162 N LEU A 13 25.392 11.863 6.425 1.00 0.00 N ATOM 163 CA LEU A 13 24.279 11.073 5.873 1.00 0.00 C ATOM 164 C LEU A 13 23.173 10.789 6.908 1.00 0.00 C ATOM 165 O LEU A 13 21.994 10.819 6.573 1.00 0.00 O ATOM 166 CB LEU A 13 24.852 9.762 5.292 1.00 0.00 C ATOM 167 CG LEU A 13 25.975 9.929 4.243 1.00 0.00 C ATOM 168 CD1 LEU A 13 26.328 8.567 3.649 1.00 0.00 C ATOM 169 CD2 LEU A 13 25.630 10.882 3.096 1.00 0.00 C ATOM 0 H LEU A 13 26.300 11.419 6.286 1.00 0.00 H new ATOM 0 HA LEU A 13 23.799 11.656 5.087 1.00 0.00 H new ATOM 0 HB2 LEU A 13 25.235 9.158 6.115 1.00 0.00 H new ATOM 0 HB3 LEU A 13 24.036 9.200 4.838 1.00 0.00 H new ATOM 0 HG LEU A 13 26.816 10.369 4.779 1.00 0.00 H new ATOM 0 HD11 LEU A 13 27.120 8.687 2.910 1.00 0.00 H new ATOM 0 HD12 LEU A 13 26.669 7.902 4.442 1.00 0.00 H new ATOM 0 HD13 LEU A 13 25.447 8.139 3.171 1.00 0.00 H new ATOM 0 HD21 LEU A 13 26.472 10.941 2.406 1.00 0.00 H new ATOM 0 HD22 LEU A 13 24.752 10.511 2.566 1.00 0.00 H new ATOM 0 HD23 LEU A 13 25.420 11.873 3.497 1.00 0.00 H new ATOM 181 N TYR A 14 23.532 10.615 8.183 1.00 0.00 N ATOM 182 CA TYR A 14 22.572 10.423 9.284 1.00 0.00 C ATOM 183 C TYR A 14 21.635 11.632 9.490 1.00 0.00 C ATOM 184 O TYR A 14 20.462 11.465 9.831 1.00 0.00 O ATOM 185 CB TYR A 14 23.356 10.112 10.569 1.00 0.00 C ATOM 186 CG TYR A 14 22.481 9.870 11.789 1.00 0.00 C ATOM 187 CD1 TYR A 14 21.788 8.651 11.926 1.00 0.00 C ATOM 188 CD2 TYR A 14 22.344 10.874 12.771 1.00 0.00 C ATOM 189 CE1 TYR A 14 20.949 8.438 13.039 1.00 0.00 C ATOM 190 CE2 TYR A 14 21.513 10.659 13.889 1.00 0.00 C ATOM 191 CZ TYR A 14 20.812 9.440 14.025 1.00 0.00 C ATOM 192 OH TYR A 14 20.001 9.224 15.099 1.00 0.00 O ATOM 0 H TYR A 14 24.505 10.603 8.487 1.00 0.00 H new ATOM 0 HA TYR A 14 21.921 9.588 9.023 1.00 0.00 H new ATOM 0 HB2 TYR A 14 23.975 9.231 10.399 1.00 0.00 H new ATOM 0 HB3 TYR A 14 24.032 10.941 10.779 1.00 0.00 H new ATOM 0 HD1 TYR A 14 21.899 7.880 11.178 1.00 0.00 H new ATOM 0 HD2 TYR A 14 22.876 11.808 12.666 1.00 0.00 H new ATOM 0 HE1 TYR A 14 20.410 7.507 13.138 1.00 0.00 H new ATOM 0 HE2 TYR A 14 21.412 11.427 14.642 1.00 0.00 H new ATOM 0 HH TYR A 14 20.017 10.010 15.685 1.00 0.00 H new ATOM 202 N GLN A 15 22.122 12.853 9.238 1.00 0.00 N ATOM 203 CA GLN A 15 21.337 14.085 9.357 1.00 0.00 C ATOM 204 C GLN A 15 20.329 14.207 8.202 1.00 0.00 C ATOM 205 O GLN A 15 19.203 14.650 8.416 1.00 0.00 O ATOM 206 CB GLN A 15 22.286 15.298 9.408 1.00 0.00 C ATOM 207 CG GLN A 15 23.160 15.288 10.672 1.00 0.00 C ATOM 208 CD GLN A 15 24.185 16.414 10.641 1.00 0.00 C ATOM 209 OE1 GLN A 15 25.292 16.247 10.151 1.00 0.00 O ATOM 210 NE2 GLN A 15 23.865 17.593 11.137 1.00 0.00 N ATOM 0 H GLN A 15 23.085 13.014 8.942 1.00 0.00 H new ATOM 0 HA GLN A 15 20.762 14.055 10.283 1.00 0.00 H new ATOM 0 HB2 GLN A 15 22.925 15.297 8.525 1.00 0.00 H new ATOM 0 HB3 GLN A 15 21.702 16.218 9.378 1.00 0.00 H new ATOM 0 HG2 GLN A 15 22.529 15.391 11.555 1.00 0.00 H new ATOM 0 HG3 GLN A 15 23.671 14.329 10.756 1.00 0.00 H new ATOM 0 HE21 GLN A 15 22.943 17.740 11.548 1.00 0.00 H new ATOM 0 HE22 GLN A 15 24.539 18.358 11.110 1.00 0.00 H new ATOM 219 N LEU A 16 20.692 13.731 7.005 1.00 0.00 N ATOM 220 CA LEU A 16 19.789 13.641 5.854 1.00 0.00 C ATOM 221 C LEU A 16 18.743 12.532 6.056 1.00 0.00 C ATOM 222 O LEU A 16 17.571 12.724 5.744 1.00 0.00 O ATOM 223 CB LEU A 16 20.616 13.412 4.571 1.00 0.00 C ATOM 224 CG LEU A 16 21.321 14.641 3.964 1.00 0.00 C ATOM 225 CD1 LEU A 16 20.323 15.711 3.519 1.00 0.00 C ATOM 226 CD2 LEU A 16 22.359 15.304 4.871 1.00 0.00 C ATOM 0 H LEU A 16 21.634 13.393 6.807 1.00 0.00 H new ATOM 0 HA LEU A 16 19.242 14.578 5.755 1.00 0.00 H new ATOM 0 HB2 LEU A 16 21.374 12.659 4.786 1.00 0.00 H new ATOM 0 HB3 LEU A 16 19.955 12.992 3.813 1.00 0.00 H new ATOM 0 HG LEU A 16 21.852 14.227 3.107 1.00 0.00 H new ATOM 0 HD11 LEU A 16 20.863 16.559 3.097 1.00 0.00 H new ATOM 0 HD12 LEU A 16 19.655 15.295 2.765 1.00 0.00 H new ATOM 0 HD13 LEU A 16 19.739 16.043 4.377 1.00 0.00 H new ATOM 0 HD21 LEU A 16 22.799 16.158 4.356 1.00 0.00 H new ATOM 0 HD22 LEU A 16 21.877 15.642 5.789 1.00 0.00 H new ATOM 0 HD23 LEU A 16 23.141 14.585 5.115 1.00 0.00 H new ATOM 238 N GLU A 17 19.136 11.392 6.633 1.00 0.00 N ATOM 239 CA GLU A 17 18.227 10.283 6.954 1.00 0.00 C ATOM 240 C GLU A 17 17.143 10.696 7.968 1.00 0.00 C ATOM 241 O GLU A 17 15.987 10.290 7.841 1.00 0.00 O ATOM 242 CB GLU A 17 19.033 9.090 7.492 1.00 0.00 C ATOM 243 CG GLU A 17 18.261 7.770 7.359 1.00 0.00 C ATOM 244 CD GLU A 17 19.038 6.607 8.004 1.00 0.00 C ATOM 245 OE1 GLU A 17 18.894 6.389 9.234 1.00 0.00 O ATOM 246 OE2 GLU A 17 19.781 5.888 7.291 1.00 0.00 O ATOM 0 H GLU A 17 20.105 11.210 6.894 1.00 0.00 H new ATOM 0 HA GLU A 17 17.716 9.996 6.035 1.00 0.00 H new ATOM 0 HB2 GLU A 17 19.976 9.015 6.950 1.00 0.00 H new ATOM 0 HB3 GLU A 17 19.280 9.262 8.540 1.00 0.00 H new ATOM 0 HG2 GLU A 17 17.284 7.867 7.833 1.00 0.00 H new ATOM 0 HG3 GLU A 17 18.084 7.553 6.306 1.00 0.00 H new ATOM 253 N ASN A 18 17.479 11.561 8.933 1.00 0.00 N ATOM 254 CA ASN A 18 16.535 12.103 9.919 1.00 0.00 C ATOM 255 C ASN A 18 15.359 12.879 9.280 1.00 0.00 C ATOM 256 O ASN A 18 14.252 12.880 9.821 1.00 0.00 O ATOM 257 CB ASN A 18 17.333 12.971 10.906 1.00 0.00 C ATOM 258 CG ASN A 18 16.463 13.545 12.011 1.00 0.00 C ATOM 259 OD1 ASN A 18 16.015 12.844 12.907 1.00 0.00 O ATOM 260 ND2 ASN A 18 16.189 14.829 11.977 1.00 0.00 N ATOM 0 H ASN A 18 18.430 11.910 9.053 1.00 0.00 H new ATOM 0 HA ASN A 18 16.058 11.275 10.444 1.00 0.00 H new ATOM 0 HB2 ASN A 18 18.130 12.373 11.349 1.00 0.00 H new ATOM 0 HB3 ASN A 18 17.811 13.787 10.363 1.00 0.00 H new ATOM 0 HD21 ASN A 18 15.601 15.244 12.700 1.00 0.00 H new ATOM 0 HD22 ASN A 18 16.564 15.411 11.228 1.00 0.00 H new ATOM 267 N TYR A 19 15.565 13.493 8.108 1.00 0.00 N ATOM 268 CA TYR A 19 14.526 14.209 7.347 1.00 0.00 C ATOM 269 C TYR A 19 13.582 13.294 6.545 1.00 0.00 C ATOM 270 O TYR A 19 12.586 13.774 5.997 1.00 0.00 O ATOM 271 CB TYR A 19 15.192 15.258 6.445 1.00 0.00 C ATOM 272 CG TYR A 19 16.206 16.169 7.118 1.00 0.00 C ATOM 273 CD1 TYR A 19 16.033 16.600 8.449 1.00 0.00 C ATOM 274 CD2 TYR A 19 17.337 16.586 6.392 1.00 0.00 C ATOM 275 CE1 TYR A 19 16.994 17.425 9.058 1.00 0.00 C ATOM 276 CE2 TYR A 19 18.304 17.410 6.997 1.00 0.00 C ATOM 277 CZ TYR A 19 18.141 17.821 8.340 1.00 0.00 C ATOM 278 OH TYR A 19 19.093 18.585 8.944 1.00 0.00 O ATOM 0 H TYR A 19 16.476 13.508 7.650 1.00 0.00 H new ATOM 0 HA TYR A 19 13.879 14.697 8.075 1.00 0.00 H new ATOM 0 HB2 TYR A 19 15.687 14.740 5.624 1.00 0.00 H new ATOM 0 HB3 TYR A 19 14.411 15.879 6.006 1.00 0.00 H new ATOM 0 HD1 TYR A 19 15.158 16.295 9.003 1.00 0.00 H new ATOM 0 HD2 TYR A 19 17.463 16.272 5.366 1.00 0.00 H new ATOM 0 HE1 TYR A 19 16.854 17.756 10.076 1.00 0.00 H new ATOM 0 HE2 TYR A 19 19.170 17.728 6.436 1.00 0.00 H new ATOM 0 HH TYR A 19 19.872 18.664 8.354 1.00 0.00 H new ATOM 288 N CYS A 20 13.837 11.981 6.501 1.00 0.00 N ATOM 289 CA CYS A 20 13.020 10.964 5.827 1.00 0.00 C ATOM 290 C CYS A 20 11.729 10.606 6.611 1.00 0.00 C ATOM 291 O CYS A 20 11.393 9.435 6.815 1.00 0.00 O ATOM 292 CB CYS A 20 13.914 9.753 5.527 1.00 0.00 C ATOM 293 SG CYS A 20 13.277 8.607 4.288 1.00 0.00 S ATOM 0 H CYS A 20 14.657 11.579 6.956 1.00 0.00 H new ATOM 0 HA CYS A 20 12.644 11.365 4.886 1.00 0.00 H new ATOM 0 HB2 CYS A 20 14.887 10.115 5.196 1.00 0.00 H new ATOM 0 HB3 CYS A 20 14.077 9.204 6.455 1.00 0.00 H new ATOM 390 N HIS B 105 27.665 20.939 1.215 1.00 0.00 N ATOM 391 CA HIS B 105 26.426 21.652 1.553 1.00 0.00 C ATOM 392 C HIS B 105 25.255 21.161 0.681 1.00 0.00 C ATOM 393 O HIS B 105 25.400 20.955 -0.529 1.00 0.00 O ATOM 394 CB HIS B 105 26.620 23.168 1.388 1.00 0.00 C ATOM 395 CG HIS B 105 27.459 23.831 2.455 1.00 0.00 C ATOM 396 ND1 HIS B 105 27.030 24.815 3.319 1.00 0.00 N ATOM 397 CD2 HIS B 105 28.792 23.630 2.710 1.00 0.00 C ATOM 398 CE1 HIS B 105 28.073 25.203 4.069 1.00 0.00 C ATOM 399 NE2 HIS B 105 29.173 24.503 3.741 1.00 0.00 N ATOM 0 HA HIS B 105 26.184 21.442 2.595 1.00 0.00 H new ATOM 0 HB2 HIS B 105 27.081 23.355 0.418 1.00 0.00 H new ATOM 0 HB3 HIS B 105 25.639 23.644 1.372 1.00 0.00 H new ATOM 0 HD1 HIS B 105 26.081 25.185 3.378 1.00 0.00 H new ATOM 0 HD2 HIS B 105 29.435 22.924 2.206 1.00 0.00 H new ATOM 0 HE1 HIS B 105 28.034 25.969 4.829 1.00 0.00 H new ATOM 407 N LEU B 106 24.080 21.000 1.294 1.00 0.00 N ATOM 408 CA LEU B 106 22.852 20.511 0.668 1.00 0.00 C ATOM 409 C LEU B 106 21.755 21.583 0.782 1.00 0.00 C ATOM 410 O LEU B 106 21.243 21.838 1.868 1.00 0.00 O ATOM 411 CB LEU B 106 22.392 19.188 1.321 1.00 0.00 C ATOM 412 CG LEU B 106 23.303 17.942 1.305 1.00 0.00 C ATOM 413 CD1 LEU B 106 23.899 17.637 -0.063 1.00 0.00 C ATOM 414 CD2 LEU B 106 24.436 17.994 2.333 1.00 0.00 C ATOM 0 H LEU B 106 23.954 21.217 2.283 1.00 0.00 H new ATOM 0 HA LEU B 106 23.047 20.311 -0.386 1.00 0.00 H new ATOM 0 HB2 LEU B 106 22.167 19.407 2.365 1.00 0.00 H new ATOM 0 HB3 LEU B 106 21.453 18.905 0.845 1.00 0.00 H new ATOM 0 HG LEU B 106 22.622 17.136 1.577 1.00 0.00 H new ATOM 0 HD11 LEU B 106 24.527 16.749 0.004 1.00 0.00 H new ATOM 0 HD12 LEU B 106 23.096 17.461 -0.779 1.00 0.00 H new ATOM 0 HD13 LEU B 106 24.501 18.483 -0.394 1.00 0.00 H new ATOM 0 HD21 LEU B 106 25.033 17.085 2.262 1.00 0.00 H new ATOM 0 HD22 LEU B 106 25.068 18.860 2.135 1.00 0.00 H new ATOM 0 HD23 LEU B 106 24.015 18.074 3.335 1.00 0.00 H new ATOM 426 N CYS B 107 21.388 22.203 -0.339 1.00 0.00 N ATOM 427 CA CYS B 107 20.357 23.243 -0.433 1.00 0.00 C ATOM 428 C CYS B 107 19.252 22.830 -1.417 1.00 0.00 C ATOM 429 O CYS B 107 19.546 22.274 -2.477 1.00 0.00 O ATOM 430 CB CYS B 107 21.011 24.555 -0.889 1.00 0.00 C ATOM 431 SG CYS B 107 22.306 25.235 0.185 1.00 0.00 S ATOM 0 H CYS B 107 21.814 21.989 -1.241 1.00 0.00 H new ATOM 0 HA CYS B 107 19.898 23.381 0.546 1.00 0.00 H new ATOM 0 HB2 CYS B 107 21.438 24.396 -1.879 1.00 0.00 H new ATOM 0 HB3 CYS B 107 20.228 25.306 -0.996 1.00 0.00 H new ATOM 436 N GLY B 108 17.985 23.118 -1.091 1.00 0.00 N ATOM 437 CA GLY B 108 16.835 22.912 -1.986 1.00 0.00 C ATOM 438 C GLY B 108 16.757 21.489 -2.548 1.00 0.00 C ATOM 439 O GLY B 108 16.716 20.512 -1.799 1.00 0.00 O ATOM 0 H GLY B 108 17.725 23.507 -0.185 1.00 0.00 H new ATOM 0 HA2 GLY B 108 15.916 23.133 -1.443 1.00 0.00 H new ATOM 0 HA3 GLY B 108 16.895 23.620 -2.813 1.00 0.00 H new ATOM 443 N SER B 109 16.796 21.357 -3.876 1.00 0.00 N ATOM 444 CA SER B 109 16.788 20.060 -4.574 1.00 0.00 C ATOM 445 C SER B 109 17.966 19.147 -4.196 1.00 0.00 C ATOM 446 O SER B 109 17.814 17.926 -4.258 1.00 0.00 O ATOM 447 CB SER B 109 16.803 20.282 -6.091 1.00 0.00 C ATOM 448 OG SER B 109 15.717 21.111 -6.487 1.00 0.00 O ATOM 0 H SER B 109 16.835 22.156 -4.509 1.00 0.00 H new ATOM 0 HA SER B 109 15.875 19.556 -4.259 1.00 0.00 H new ATOM 0 HB2 SER B 109 17.746 20.742 -6.387 1.00 0.00 H new ATOM 0 HB3 SER B 109 16.741 19.323 -6.605 1.00 0.00 H new ATOM 0 HG SER B 109 15.743 21.243 -7.458 1.00 0.00 H new ATOM 454 N HIS B 110 19.110 19.686 -3.746 1.00 0.00 N ATOM 455 CA HIS B 110 20.251 18.881 -3.284 1.00 0.00 C ATOM 456 C HIS B 110 19.998 18.262 -1.895 1.00 0.00 C ATOM 457 O HIS B 110 20.474 17.162 -1.623 1.00 0.00 O ATOM 458 CB HIS B 110 21.528 19.744 -3.294 1.00 0.00 C ATOM 459 CG HIS B 110 22.837 18.991 -3.384 1.00 0.00 C ATOM 460 ND1 HIS B 110 24.061 19.441 -2.930 1.00 0.00 N ATOM 461 CD2 HIS B 110 23.066 17.784 -3.993 1.00 0.00 C ATOM 462 CE1 HIS B 110 24.992 18.522 -3.236 1.00 0.00 C ATOM 463 NE2 HIS B 110 24.433 17.492 -3.893 1.00 0.00 N ATOM 0 H HIS B 110 19.270 20.692 -3.692 1.00 0.00 H new ATOM 0 HA HIS B 110 20.383 18.045 -3.971 1.00 0.00 H new ATOM 0 HB2 HIS B 110 21.470 20.434 -4.136 1.00 0.00 H new ATOM 0 HB3 HIS B 110 21.541 20.349 -2.387 1.00 0.00 H new ATOM 0 HD1 HIS B 110 24.230 20.322 -2.444 1.00 0.00 H new ATOM 0 HD2 HIS B 110 22.320 17.164 -4.469 1.00 0.00 H new ATOM 0 HE1 HIS B 110 26.040 18.600 -2.989 1.00 0.00 H new ATOM 471 N LEU B 111 19.196 18.919 -1.046 1.00 0.00 N ATOM 472 CA LEU B 111 18.719 18.386 0.239 1.00 0.00 C ATOM 473 C LEU B 111 17.772 17.197 -0.008 1.00 0.00 C ATOM 474 O LEU B 111 17.968 16.118 0.554 1.00 0.00 O ATOM 475 CB LEU B 111 18.061 19.551 1.022 1.00 0.00 C ATOM 476 CG LEU B 111 17.820 19.395 2.533 1.00 0.00 C ATOM 477 CD1 LEU B 111 17.000 18.168 2.921 1.00 0.00 C ATOM 478 CD2 LEU B 111 19.117 19.375 3.331 1.00 0.00 C ATOM 0 H LEU B 111 18.852 19.860 -1.238 1.00 0.00 H new ATOM 0 HA LEU B 111 19.537 17.995 0.844 1.00 0.00 H new ATOM 0 HB2 LEU B 111 18.682 20.435 0.878 1.00 0.00 H new ATOM 0 HB3 LEU B 111 17.098 19.758 0.555 1.00 0.00 H new ATOM 0 HG LEU B 111 17.237 20.281 2.786 1.00 0.00 H new ATOM 0 HD11 LEU B 111 16.880 18.138 4.004 1.00 0.00 H new ATOM 0 HD12 LEU B 111 16.019 18.221 2.448 1.00 0.00 H new ATOM 0 HD13 LEU B 111 17.514 17.266 2.588 1.00 0.00 H new ATOM 0 HD21 LEU B 111 18.890 19.263 4.391 1.00 0.00 H new ATOM 0 HD22 LEU B 111 19.734 18.539 3.002 1.00 0.00 H new ATOM 0 HD23 LEU B 111 19.656 20.309 3.172 1.00 0.00 H new ATOM 490 N VAL B 112 16.808 17.368 -0.921 1.00 0.00 N ATOM 491 CA VAL B 112 15.886 16.302 -1.358 1.00 0.00 C ATOM 492 C VAL B 112 16.655 15.131 -1.983 1.00 0.00 C ATOM 493 O VAL B 112 16.472 13.986 -1.575 1.00 0.00 O ATOM 494 CB VAL B 112 14.825 16.847 -2.332 1.00 0.00 C ATOM 495 CG1 VAL B 112 13.885 15.749 -2.855 1.00 0.00 C ATOM 496 CG2 VAL B 112 13.963 17.920 -1.654 1.00 0.00 C ATOM 0 H VAL B 112 16.641 18.261 -1.385 1.00 0.00 H new ATOM 0 HA VAL B 112 15.367 15.930 -0.475 1.00 0.00 H new ATOM 0 HB VAL B 112 15.379 17.269 -3.171 1.00 0.00 H new ATOM 0 HG11 VAL B 112 13.157 16.188 -3.537 1.00 0.00 H new ATOM 0 HG12 VAL B 112 14.467 14.993 -3.382 1.00 0.00 H new ATOM 0 HG13 VAL B 112 13.364 15.287 -2.017 1.00 0.00 H new ATOM 0 HG21 VAL B 112 13.221 18.291 -2.361 1.00 0.00 H new ATOM 0 HG22 VAL B 112 13.458 17.488 -0.790 1.00 0.00 H new ATOM 0 HG23 VAL B 112 14.597 18.744 -1.329 1.00 0.00 H new ATOM 506 N GLU B 113 17.562 15.399 -2.924 1.00 0.00 N ATOM 507 CA GLU B 113 18.363 14.359 -3.581 1.00 0.00 C ATOM 508 C GLU B 113 19.236 13.590 -2.577 1.00 0.00 C ATOM 509 O GLU B 113 19.283 12.364 -2.628 1.00 0.00 O ATOM 510 CB GLU B 113 19.196 14.996 -4.706 1.00 0.00 C ATOM 511 CG GLU B 113 19.983 13.966 -5.523 1.00 0.00 C ATOM 512 CD GLU B 113 20.599 14.612 -6.779 1.00 0.00 C ATOM 513 OE1 GLU B 113 21.633 15.315 -6.659 1.00 0.00 O ATOM 514 OE2 GLU B 113 20.057 14.422 -7.897 1.00 0.00 O ATOM 0 H GLU B 113 17.764 16.343 -3.254 1.00 0.00 H new ATOM 0 HA GLU B 113 17.693 13.620 -4.020 1.00 0.00 H new ATOM 0 HB2 GLU B 113 18.534 15.551 -5.371 1.00 0.00 H new ATOM 0 HB3 GLU B 113 19.890 15.716 -4.274 1.00 0.00 H new ATOM 0 HG2 GLU B 113 20.772 13.534 -4.907 1.00 0.00 H new ATOM 0 HG3 GLU B 113 19.324 13.149 -5.816 1.00 0.00 H new ATOM 521 N ALA B 114 19.861 14.273 -1.612 1.00 0.00 N ATOM 522 CA ALA B 114 20.686 13.620 -0.599 1.00 0.00 C ATOM 523 C ALA B 114 19.876 12.743 0.377 1.00 0.00 C ATOM 524 O ALA B 114 20.306 11.625 0.669 1.00 0.00 O ATOM 525 CB ALA B 114 21.509 14.683 0.126 1.00 0.00 C ATOM 0 H ALA B 114 19.808 15.287 -1.514 1.00 0.00 H new ATOM 0 HA ALA B 114 21.356 12.922 -1.102 1.00 0.00 H new ATOM 0 HB1 ALA B 114 22.130 14.207 0.885 1.00 0.00 H new ATOM 0 HB2 ALA B 114 22.146 15.201 -0.591 1.00 0.00 H new ATOM 0 HB3 ALA B 114 20.840 15.400 0.601 1.00 0.00 H new ATOM 531 N LEU B 115 18.688 13.169 0.835 1.00 0.00 N ATOM 532 CA LEU B 115 17.851 12.312 1.688 1.00 0.00 C ATOM 533 C LEU B 115 17.259 11.126 0.905 1.00 0.00 C ATOM 534 O LEU B 115 17.164 10.034 1.464 1.00 0.00 O ATOM 535 CB LEU B 115 16.842 13.128 2.529 1.00 0.00 C ATOM 536 CG LEU B 115 15.650 13.782 1.808 1.00 0.00 C ATOM 537 CD1 LEU B 115 14.500 12.816 1.503 1.00 0.00 C ATOM 538 CD2 LEU B 115 15.050 14.899 2.661 1.00 0.00 C ATOM 0 H LEU B 115 18.291 14.086 0.633 1.00 0.00 H new ATOM 0 HA LEU B 115 18.493 11.845 2.435 1.00 0.00 H new ATOM 0 HB2 LEU B 115 16.443 12.469 3.300 1.00 0.00 H new ATOM 0 HB3 LEU B 115 17.395 13.917 3.039 1.00 0.00 H new ATOM 0 HG LEU B 115 16.067 14.149 0.870 1.00 0.00 H new ATOM 0 HD11 LEU B 115 13.699 13.353 0.995 1.00 0.00 H new ATOM 0 HD12 LEU B 115 14.861 12.011 0.862 1.00 0.00 H new ATOM 0 HD13 LEU B 115 14.121 12.396 2.435 1.00 0.00 H new ATOM 0 HD21 LEU B 115 14.209 15.348 2.133 1.00 0.00 H new ATOM 0 HD22 LEU B 115 14.705 14.487 3.609 1.00 0.00 H new ATOM 0 HD23 LEU B 115 15.808 15.660 2.850 1.00 0.00 H new ATOM 550 N TYR B 116 16.962 11.286 -0.389 1.00 0.00 N ATOM 551 CA TYR B 116 16.547 10.174 -1.254 1.00 0.00 C ATOM 552 C TYR B 116 17.696 9.194 -1.556 1.00 0.00 C ATOM 553 O TYR B 116 17.466 7.986 -1.630 1.00 0.00 O ATOM 554 CB TYR B 116 15.914 10.715 -2.546 1.00 0.00 C ATOM 555 CG TYR B 116 14.396 10.810 -2.499 1.00 0.00 C ATOM 556 CD1 TYR B 116 13.757 11.955 -1.983 1.00 0.00 C ATOM 557 CD2 TYR B 116 13.615 9.742 -2.985 1.00 0.00 C ATOM 558 CE1 TYR B 116 12.352 12.051 -1.976 1.00 0.00 C ATOM 559 CE2 TYR B 116 12.207 9.827 -2.974 1.00 0.00 C ATOM 560 CZ TYR B 116 11.572 10.985 -2.476 1.00 0.00 C ATOM 561 OH TYR B 116 10.212 11.077 -2.469 1.00 0.00 O ATOM 0 H TYR B 116 17.002 12.187 -0.866 1.00 0.00 H new ATOM 0 HA TYR B 116 15.797 9.599 -0.710 1.00 0.00 H new ATOM 0 HB2 TYR B 116 16.323 11.704 -2.753 1.00 0.00 H new ATOM 0 HB3 TYR B 116 16.202 10.071 -3.377 1.00 0.00 H new ATOM 0 HD1 TYR B 116 14.350 12.767 -1.589 1.00 0.00 H new ATOM 0 HD2 TYR B 116 14.097 8.854 -3.368 1.00 0.00 H new ATOM 0 HE1 TYR B 116 11.872 12.938 -1.589 1.00 0.00 H new ATOM 0 HE2 TYR B 116 11.614 9.005 -3.347 1.00 0.00 H new ATOM 0 HH TYR B 116 9.827 10.260 -2.848 1.00 0.00 H new ATOM 571 N LEU B 117 18.941 9.668 -1.673 1.00 0.00 N ATOM 572 CA LEU B 117 20.117 8.805 -1.841 1.00 0.00 C ATOM 573 C LEU B 117 20.446 8.000 -0.572 1.00 0.00 C ATOM 574 O LEU B 117 20.821 6.830 -0.680 1.00 0.00 O ATOM 575 CB LEU B 117 21.325 9.650 -2.294 1.00 0.00 C ATOM 576 CG LEU B 117 21.298 10.059 -3.780 1.00 0.00 C ATOM 577 CD1 LEU B 117 22.376 11.115 -4.041 1.00 0.00 C ATOM 578 CD2 LEU B 117 21.578 8.872 -4.710 1.00 0.00 C ATOM 0 H LEU B 117 19.163 10.663 -1.654 1.00 0.00 H new ATOM 0 HA LEU B 117 19.882 8.072 -2.613 1.00 0.00 H new ATOM 0 HB2 LEU B 117 21.371 10.551 -1.683 1.00 0.00 H new ATOM 0 HB3 LEU B 117 22.238 9.087 -2.102 1.00 0.00 H new ATOM 0 HG LEU B 117 20.300 10.445 -3.987 1.00 0.00 H new ATOM 0 HD11 LEU B 117 22.356 11.403 -5.092 1.00 0.00 H new ATOM 0 HD12 LEU B 117 22.185 11.991 -3.421 1.00 0.00 H new ATOM 0 HD13 LEU B 117 23.355 10.704 -3.796 1.00 0.00 H new ATOM 0 HD21 LEU B 117 21.549 9.207 -5.747 1.00 0.00 H new ATOM 0 HD22 LEU B 117 22.563 8.461 -4.489 1.00 0.00 H new ATOM 0 HD23 LEU B 117 20.821 8.103 -4.556 1.00 0.00 H new ATOM 590 N VAL B 118 20.278 8.587 0.621 1.00 0.00 N ATOM 591 CA VAL B 118 20.522 7.891 1.901 1.00 0.00 C ATOM 592 C VAL B 118 19.362 6.955 2.277 1.00 0.00 C ATOM 593 O VAL B 118 19.598 5.812 2.672 1.00 0.00 O ATOM 594 CB VAL B 118 20.842 8.891 3.034 1.00 0.00 C ATOM 595 CG1 VAL B 118 21.064 8.165 4.363 1.00 0.00 C ATOM 596 CG2 VAL B 118 22.129 9.661 2.725 1.00 0.00 C ATOM 0 H VAL B 118 19.971 9.553 0.731 1.00 0.00 H new ATOM 0 HA VAL B 118 21.401 7.262 1.763 1.00 0.00 H new ATOM 0 HB VAL B 118 19.991 9.568 3.107 1.00 0.00 H new ATOM 0 HG11 VAL B 118 21.287 8.893 5.143 1.00 0.00 H new ATOM 0 HG12 VAL B 118 20.164 7.612 4.630 1.00 0.00 H new ATOM 0 HG13 VAL B 118 21.899 7.472 4.264 1.00 0.00 H new ATOM 0 HG21 VAL B 118 22.338 10.360 3.534 1.00 0.00 H new ATOM 0 HG22 VAL B 118 22.958 8.960 2.628 1.00 0.00 H new ATOM 0 HG23 VAL B 118 22.009 10.211 1.792 1.00 0.00 H new ATOM 606 N CYS B 119 18.112 7.412 2.152 1.00 0.00 N ATOM 607 CA CYS B 119 16.920 6.707 2.646 1.00 0.00 C ATOM 608 C CYS B 119 16.237 5.803 1.596 1.00 0.00 C ATOM 609 O CYS B 119 15.416 4.950 1.945 1.00 0.00 O ATOM 610 CB CYS B 119 15.943 7.755 3.190 1.00 0.00 C ATOM 611 SG CYS B 119 14.646 7.104 4.273 1.00 0.00 S ATOM 0 H CYS B 119 17.894 8.298 1.697 1.00 0.00 H new ATOM 0 HA CYS B 119 17.239 6.021 3.430 1.00 0.00 H new ATOM 0 HB2 CYS B 119 16.509 8.508 3.739 1.00 0.00 H new ATOM 0 HB3 CYS B 119 15.472 8.262 2.348 1.00 0.00 H new