USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=8 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 Set 1.1: A 12 SER OG : rot 165:sc= 0 USER MOD Set 1.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot -150:sc= 0.133 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.142 K(o=0.14,f=-3.9!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 105 HIS : no HE2:sc= 0.342 K(o=0.34,f=-1.1) USER MOD Single : B 109 SER OG : rot 180:sc= 0 USER MOD Single : B 110 HIS : no HD1:sc= -0.0903 X(o=-0.09,f=-0.001) USER MOD Single : B 116 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 14.690 22.432 8.025 1.00 0.00 N ATOM 11 CA ILE A 2 15.573 21.360 7.512 1.00 0.00 C ATOM 12 C ILE A 2 16.664 21.919 6.581 1.00 0.00 C ATOM 13 O ILE A 2 17.810 21.479 6.645 1.00 0.00 O ATOM 14 CB ILE A 2 14.717 20.268 6.812 1.00 0.00 C ATOM 15 CG1 ILE A 2 13.882 19.522 7.884 1.00 0.00 C ATOM 16 CG2 ILE A 2 15.573 19.277 5.999 1.00 0.00 C ATOM 17 CD1 ILE A 2 12.852 18.532 7.322 1.00 0.00 C ATOM 0 HA ILE A 2 16.094 20.903 8.354 1.00 0.00 H new ATOM 0 HB ILE A 2 14.057 20.759 6.097 1.00 0.00 H new ATOM 0 HG12 ILE A 2 14.562 18.982 8.543 1.00 0.00 H new ATOM 0 HG13 ILE A 2 13.361 20.258 8.496 1.00 0.00 H new ATOM 0 HG21 ILE A 2 14.925 18.536 5.531 1.00 0.00 H new ATOM 0 HG22 ILE A 2 16.122 19.818 5.228 1.00 0.00 H new ATOM 0 HG23 ILE A 2 16.278 18.776 6.662 1.00 0.00 H new ATOM 0 HD11 ILE A 2 12.316 18.058 8.145 1.00 0.00 H new ATOM 0 HD12 ILE A 2 12.144 19.065 6.687 1.00 0.00 H new ATOM 0 HD13 ILE A 2 13.363 17.769 6.735 1.00 0.00 H new ATOM 29 N VAL A 3 16.331 22.910 5.747 1.00 0.00 N ATOM 30 CA VAL A 3 17.244 23.435 4.711 1.00 0.00 C ATOM 31 C VAL A 3 18.520 24.024 5.315 1.00 0.00 C ATOM 32 O VAL A 3 19.614 23.723 4.843 1.00 0.00 O ATOM 33 CB VAL A 3 16.530 24.449 3.785 1.00 0.00 C ATOM 34 CG1 VAL A 3 17.460 24.969 2.679 1.00 0.00 C ATOM 35 CG2 VAL A 3 15.317 23.804 3.099 1.00 0.00 C ATOM 0 H VAL A 3 15.423 23.374 5.766 1.00 0.00 H new ATOM 0 HA VAL A 3 17.547 22.588 4.095 1.00 0.00 H new ATOM 0 HB VAL A 3 16.219 25.276 4.423 1.00 0.00 H new ATOM 0 HG11 VAL A 3 16.919 25.678 2.052 1.00 0.00 H new ATOM 0 HG12 VAL A 3 18.319 25.466 3.130 1.00 0.00 H new ATOM 0 HG13 VAL A 3 17.803 24.133 2.069 1.00 0.00 H new ATOM 0 HG21 VAL A 3 14.832 24.536 2.454 1.00 0.00 H new ATOM 0 HG22 VAL A 3 15.646 22.955 2.500 1.00 0.00 H new ATOM 0 HG23 VAL A 3 14.610 23.462 3.855 1.00 0.00 H new ATOM 45 N GLU A 4 18.409 24.789 6.404 1.00 0.00 N ATOM 46 CA GLU A 4 19.557 25.416 7.082 1.00 0.00 C ATOM 47 C GLU A 4 20.622 24.395 7.525 1.00 0.00 C ATOM 48 O GLU A 4 21.821 24.667 7.442 1.00 0.00 O ATOM 49 CB GLU A 4 19.065 26.186 8.323 1.00 0.00 C ATOM 50 CG GLU A 4 18.109 27.350 8.016 1.00 0.00 C ATOM 51 CD GLU A 4 18.791 28.472 7.214 1.00 0.00 C ATOM 52 OE1 GLU A 4 19.537 29.283 7.812 1.00 0.00 O ATOM 53 OE2 GLU A 4 18.564 28.565 5.983 1.00 0.00 O ATOM 0 H GLU A 4 17.514 24.995 6.847 1.00 0.00 H new ATOM 0 HA GLU A 4 20.021 26.088 6.360 1.00 0.00 H new ATOM 0 HB2 GLU A 4 18.563 25.487 8.992 1.00 0.00 H new ATOM 0 HB3 GLU A 4 19.930 26.575 8.859 1.00 0.00 H new ATOM 0 HG2 GLU A 4 17.253 26.975 7.456 1.00 0.00 H new ATOM 0 HG3 GLU A 4 17.725 27.757 8.951 1.00 0.00 H new ATOM 60 N GLN A 5 20.201 23.193 7.937 1.00 0.00 N ATOM 61 CA GLN A 5 21.078 22.175 8.521 1.00 0.00 C ATOM 62 C GLN A 5 22.160 21.679 7.549 1.00 0.00 C ATOM 63 O GLN A 5 23.251 21.321 7.989 1.00 0.00 O ATOM 64 CB GLN A 5 20.251 20.976 9.016 1.00 0.00 C ATOM 65 CG GLN A 5 19.016 21.320 9.866 1.00 0.00 C ATOM 66 CD GLN A 5 19.301 22.262 11.036 1.00 0.00 C ATOM 67 OE1 GLN A 5 20.287 22.152 11.756 1.00 0.00 O ATOM 68 NE2 GLN A 5 18.447 23.238 11.264 1.00 0.00 N ATOM 0 H GLN A 5 19.227 22.898 7.872 1.00 0.00 H new ATOM 0 HA GLN A 5 21.587 22.655 9.357 1.00 0.00 H new ATOM 0 HB2 GLN A 5 19.924 20.402 8.149 1.00 0.00 H new ATOM 0 HB3 GLN A 5 20.902 20.326 9.601 1.00 0.00 H new ATOM 0 HG2 GLN A 5 18.262 21.775 9.223 1.00 0.00 H new ATOM 0 HG3 GLN A 5 18.588 20.396 10.254 1.00 0.00 H new ATOM 0 HE21 GLN A 5 17.622 23.342 10.673 1.00 0.00 H new ATOM 0 HE22 GLN A 5 18.610 23.890 12.031 1.00 0.00 H new ATOM 77 N CYS A 6 21.870 21.700 6.242 1.00 0.00 N ATOM 78 CA CYS A 6 22.827 21.379 5.181 1.00 0.00 C ATOM 79 C CYS A 6 23.208 22.589 4.292 1.00 0.00 C ATOM 80 O CYS A 6 24.240 22.535 3.625 1.00 0.00 O ATOM 81 CB CYS A 6 22.255 20.244 4.325 1.00 0.00 C ATOM 82 SG CYS A 6 22.015 18.631 5.111 1.00 0.00 S ATOM 0 H CYS A 6 20.945 21.946 5.888 1.00 0.00 H new ATOM 0 HA CYS A 6 23.754 21.071 5.665 1.00 0.00 H new ATOM 0 HB2 CYS A 6 21.292 20.572 3.934 1.00 0.00 H new ATOM 0 HB3 CYS A 6 22.916 20.104 3.469 1.00 0.00 H new ATOM 87 N CYS A 7 22.416 23.670 4.249 1.00 0.00 N ATOM 88 CA CYS A 7 22.629 24.800 3.334 1.00 0.00 C ATOM 89 C CYS A 7 23.478 25.939 3.936 1.00 0.00 C ATOM 90 O CYS A 7 24.310 26.518 3.233 1.00 0.00 O ATOM 91 CB CYS A 7 21.265 25.304 2.849 1.00 0.00 C ATOM 92 SG CYS A 7 21.341 26.531 1.518 1.00 0.00 S ATOM 0 H CYS A 7 21.603 23.785 4.854 1.00 0.00 H new ATOM 0 HA CYS A 7 23.216 24.439 2.490 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.679 24.451 2.506 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.731 25.738 3.695 1.00 0.00 H new ATOM 97 N THR A 8 23.312 26.248 5.230 1.00 0.00 N ATOM 98 CA THR A 8 24.131 27.241 5.964 1.00 0.00 C ATOM 99 C THR A 8 25.089 26.574 6.955 1.00 0.00 C ATOM 100 O THR A 8 26.205 27.056 7.151 1.00 0.00 O ATOM 101 CB THR A 8 23.262 28.306 6.650 1.00 0.00 C ATOM 102 OG1 THR A 8 22.268 27.718 7.459 1.00 0.00 O ATOM 103 CG2 THR A 8 22.555 29.190 5.618 1.00 0.00 C ATOM 0 H THR A 8 22.596 25.812 5.811 1.00 0.00 H new ATOM 0 HA THR A 8 24.743 27.753 5.221 1.00 0.00 H new ATOM 0 HB THR A 8 23.936 28.904 7.263 1.00 0.00 H new ATOM 0 HG1 THR A 8 21.480 28.301 7.485 1.00 0.00 H new ATOM 0 HG21 THR A 8 21.947 29.935 6.132 1.00 0.00 H new ATOM 0 HG22 THR A 8 23.298 29.693 4.999 1.00 0.00 H new ATOM 0 HG23 THR A 8 21.916 28.573 4.987 1.00 0.00 H new ATOM 111 N SER A 9 24.692 25.432 7.520 1.00 0.00 N ATOM 112 CA SER A 9 25.554 24.502 8.269 1.00 0.00 C ATOM 113 C SER A 9 25.991 23.344 7.359 1.00 0.00 C ATOM 114 O SER A 9 25.381 23.111 6.311 1.00 0.00 O ATOM 115 CB SER A 9 24.827 23.979 9.517 1.00 0.00 C ATOM 116 OG SER A 9 24.639 25.031 10.450 1.00 0.00 O ATOM 0 H SER A 9 23.724 25.113 7.469 1.00 0.00 H new ATOM 0 HA SER A 9 26.445 25.035 8.601 1.00 0.00 H new ATOM 0 HB2 SER A 9 23.863 23.556 9.235 1.00 0.00 H new ATOM 0 HB3 SER A 9 25.405 23.176 9.974 1.00 0.00 H new ATOM 0 HG SER A 9 24.173 24.687 11.241 1.00 0.00 H new ATOM 122 N ILE A 10 27.054 22.616 7.717 1.00 0.00 N ATOM 123 CA ILE A 10 27.449 21.367 7.030 1.00 0.00 C ATOM 124 C ILE A 10 26.745 20.154 7.657 1.00 0.00 C ATOM 125 O ILE A 10 26.337 20.212 8.818 1.00 0.00 O ATOM 126 CB ILE A 10 28.985 21.220 6.909 1.00 0.00 C ATOM 127 CG1 ILE A 10 29.782 21.141 8.233 1.00 0.00 C ATOM 128 CG2 ILE A 10 29.532 22.399 6.083 1.00 0.00 C ATOM 129 CD1 ILE A 10 29.735 19.781 8.943 1.00 0.00 C ATOM 0 H ILE A 10 27.669 22.870 8.490 1.00 0.00 H new ATOM 0 HA ILE A 10 27.102 21.419 5.998 1.00 0.00 H new ATOM 0 HB ILE A 10 29.131 20.250 6.433 1.00 0.00 H new ATOM 0 HG12 ILE A 10 30.823 21.390 8.027 1.00 0.00 H new ATOM 0 HG13 ILE A 10 29.401 21.902 8.914 1.00 0.00 H new ATOM 0 HG21 ILE A 10 30.614 22.307 5.990 1.00 0.00 H new ATOM 0 HG22 ILE A 10 29.081 22.389 5.091 1.00 0.00 H new ATOM 0 HG23 ILE A 10 29.289 23.337 6.582 1.00 0.00 H new ATOM 0 HD11 ILE A 10 30.323 19.828 9.859 1.00 0.00 H new ATOM 0 HD12 ILE A 10 28.702 19.534 9.187 1.00 0.00 H new ATOM 0 HD13 ILE A 10 30.146 19.014 8.287 1.00 0.00 H new ATOM 141 N CYS A 11 26.572 19.064 6.897 1.00 0.00 N ATOM 142 CA CYS A 11 25.805 17.898 7.354 1.00 0.00 C ATOM 143 C CYS A 11 26.335 16.536 6.867 1.00 0.00 C ATOM 144 O CYS A 11 27.135 16.452 5.926 1.00 0.00 O ATOM 145 CB CYS A 11 24.326 18.097 6.985 1.00 0.00 C ATOM 146 SG CYS A 11 23.897 17.866 5.243 1.00 0.00 S ATOM 0 H CYS A 11 26.956 18.966 5.957 1.00 0.00 H new ATOM 0 HA CYS A 11 25.925 17.849 8.436 1.00 0.00 H new ATOM 0 HB2 CYS A 11 23.729 17.405 7.579 1.00 0.00 H new ATOM 0 HB3 CYS A 11 24.033 19.105 7.279 1.00 0.00 H new ATOM 151 N SER A 12 25.861 15.472 7.523 1.00 0.00 N ATOM 152 CA SER A 12 26.240 14.066 7.316 1.00 0.00 C ATOM 153 C SER A 12 25.067 13.186 6.871 1.00 0.00 C ATOM 154 O SER A 12 23.900 13.529 7.073 1.00 0.00 O ATOM 155 CB SER A 12 26.854 13.512 8.608 1.00 0.00 C ATOM 156 OG SER A 12 28.034 14.225 8.932 1.00 0.00 O ATOM 0 H SER A 12 25.160 15.573 8.257 1.00 0.00 H new ATOM 0 HA SER A 12 26.969 14.042 6.506 1.00 0.00 H new ATOM 0 HB2 SER A 12 26.136 13.592 9.424 1.00 0.00 H new ATOM 0 HB3 SER A 12 27.082 12.453 8.486 1.00 0.00 H new ATOM 0 HG SER A 12 28.289 14.032 9.858 1.00 0.00 H new ATOM 162 N LEU A 13 25.361 12.005 6.305 1.00 0.00 N ATOM 163 CA LEU A 13 24.353 11.023 5.874 1.00 0.00 C ATOM 164 C LEU A 13 23.381 10.632 6.999 1.00 0.00 C ATOM 165 O LEU A 13 22.176 10.544 6.765 1.00 0.00 O ATOM 166 CB LEU A 13 25.068 9.770 5.325 1.00 0.00 C ATOM 167 CG LEU A 13 25.840 9.968 4.008 1.00 0.00 C ATOM 168 CD1 LEU A 13 26.443 8.632 3.566 1.00 0.00 C ATOM 169 CD2 LEU A 13 24.966 10.492 2.867 1.00 0.00 C ATOM 0 H LEU A 13 26.319 11.701 6.131 1.00 0.00 H new ATOM 0 HA LEU A 13 23.751 11.488 5.093 1.00 0.00 H new ATOM 0 HB2 LEU A 13 25.764 9.410 6.083 1.00 0.00 H new ATOM 0 HB3 LEU A 13 24.325 8.986 5.176 1.00 0.00 H new ATOM 0 HG LEU A 13 26.609 10.714 4.211 1.00 0.00 H new ATOM 0 HD11 LEU A 13 26.990 8.770 2.633 1.00 0.00 H new ATOM 0 HD12 LEU A 13 27.124 8.268 4.335 1.00 0.00 H new ATOM 0 HD13 LEU A 13 25.645 7.905 3.414 1.00 0.00 H new ATOM 0 HD21 LEU A 13 25.572 10.609 1.969 1.00 0.00 H new ATOM 0 HD22 LEU A 13 24.160 9.785 2.672 1.00 0.00 H new ATOM 0 HD23 LEU A 13 24.542 11.456 3.147 1.00 0.00 H new ATOM 181 N TYR A 14 23.869 10.499 8.235 1.00 0.00 N ATOM 182 CA TYR A 14 23.030 10.155 9.393 1.00 0.00 C ATOM 183 C TYR A 14 22.082 11.289 9.835 1.00 0.00 C ATOM 184 O TYR A 14 21.095 11.029 10.529 1.00 0.00 O ATOM 185 CB TYR A 14 23.907 9.648 10.545 1.00 0.00 C ATOM 186 CG TYR A 14 25.003 10.598 11.007 1.00 0.00 C ATOM 187 CD1 TYR A 14 24.696 11.672 11.862 1.00 0.00 C ATOM 188 CD2 TYR A 14 26.334 10.381 10.599 1.00 0.00 C ATOM 189 CE1 TYR A 14 25.718 12.528 12.317 1.00 0.00 C ATOM 190 CE2 TYR A 14 27.358 11.232 11.054 1.00 0.00 C ATOM 191 CZ TYR A 14 27.054 12.308 11.915 1.00 0.00 C ATOM 192 OH TYR A 14 28.038 13.139 12.356 1.00 0.00 O ATOM 0 H TYR A 14 24.855 10.626 8.464 1.00 0.00 H new ATOM 0 HA TYR A 14 22.365 9.351 9.078 1.00 0.00 H new ATOM 0 HB2 TYR A 14 23.264 9.424 11.396 1.00 0.00 H new ATOM 0 HB3 TYR A 14 24.370 8.710 10.239 1.00 0.00 H new ATOM 0 HD1 TYR A 14 23.675 11.841 12.170 1.00 0.00 H new ATOM 0 HD2 TYR A 14 26.568 9.561 9.937 1.00 0.00 H new ATOM 0 HE1 TYR A 14 25.480 13.352 12.973 1.00 0.00 H new ATOM 0 HE2 TYR A 14 28.378 11.061 10.744 1.00 0.00 H new ATOM 0 HH TYR A 14 28.899 12.850 11.989 1.00 0.00 H new ATOM 202 N GLN A 15 22.329 12.533 9.406 1.00 0.00 N ATOM 203 CA GLN A 15 21.400 13.660 9.572 1.00 0.00 C ATOM 204 C GLN A 15 20.392 13.714 8.414 1.00 0.00 C ATOM 205 O GLN A 15 19.213 13.968 8.650 1.00 0.00 O ATOM 206 CB GLN A 15 22.169 14.985 9.664 1.00 0.00 C ATOM 207 CG GLN A 15 23.126 15.036 10.866 1.00 0.00 C ATOM 208 CD GLN A 15 23.942 16.321 10.852 1.00 0.00 C ATOM 209 OE1 GLN A 15 24.958 16.420 10.182 1.00 0.00 O ATOM 210 NE2 GLN A 15 23.531 17.357 11.550 1.00 0.00 N ATOM 0 H GLN A 15 23.192 12.790 8.927 1.00 0.00 H new ATOM 0 HA GLN A 15 20.851 13.508 10.501 1.00 0.00 H new ATOM 0 HB2 GLN A 15 22.738 15.134 8.746 1.00 0.00 H new ATOM 0 HB3 GLN A 15 21.458 15.808 9.736 1.00 0.00 H new ATOM 0 HG2 GLN A 15 22.557 14.971 11.793 1.00 0.00 H new ATOM 0 HG3 GLN A 15 23.794 14.175 10.842 1.00 0.00 H new ATOM 0 HE21 GLN A 15 22.684 17.288 12.114 1.00 0.00 H new ATOM 0 HE22 GLN A 15 24.059 18.229 11.527 1.00 0.00 H new ATOM 219 N LEU A 16 20.815 13.397 7.184 1.00 0.00 N ATOM 220 CA LEU A 16 19.927 13.319 6.020 1.00 0.00 C ATOM 221 C LEU A 16 18.880 12.198 6.182 1.00 0.00 C ATOM 222 O LEU A 16 17.720 12.393 5.824 1.00 0.00 O ATOM 223 CB LEU A 16 20.785 13.169 4.751 1.00 0.00 C ATOM 224 CG LEU A 16 21.521 14.465 4.342 1.00 0.00 C ATOM 225 CD1 LEU A 16 22.712 14.125 3.448 1.00 0.00 C ATOM 226 CD2 LEU A 16 20.604 15.407 3.563 1.00 0.00 C ATOM 0 H LEU A 16 21.789 13.186 6.968 1.00 0.00 H new ATOM 0 HA LEU A 16 19.349 14.239 5.931 1.00 0.00 H new ATOM 0 HB2 LEU A 16 21.519 12.380 4.911 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.147 12.849 3.927 1.00 0.00 H new ATOM 0 HG LEU A 16 21.848 14.956 5.259 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.227 15.043 3.163 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.400 13.476 3.990 1.00 0.00 H new ATOM 0 HD13 LEU A 16 22.360 13.613 2.552 1.00 0.00 H new ATOM 0 HD21 LEU A 16 21.154 16.308 3.291 1.00 0.00 H new ATOM 0 HD22 LEU A 16 20.254 14.909 2.659 1.00 0.00 H new ATOM 0 HD23 LEU A 16 19.749 15.677 4.182 1.00 0.00 H new ATOM 238 N GLU A 17 19.240 11.079 6.826 1.00 0.00 N ATOM 239 CA GLU A 17 18.298 10.010 7.208 1.00 0.00 C ATOM 240 C GLU A 17 17.163 10.480 8.138 1.00 0.00 C ATOM 241 O GLU A 17 16.067 9.920 8.091 1.00 0.00 O ATOM 242 CB GLU A 17 19.046 8.865 7.913 1.00 0.00 C ATOM 243 CG GLU A 17 19.808 7.959 6.941 1.00 0.00 C ATOM 244 CD GLU A 17 20.457 6.776 7.688 1.00 0.00 C ATOM 245 OE1 GLU A 17 19.803 5.714 7.829 1.00 0.00 O ATOM 246 OE2 GLU A 17 21.622 6.899 8.139 1.00 0.00 O ATOM 0 H GLU A 17 20.203 10.886 7.101 1.00 0.00 H new ATOM 0 HA GLU A 17 17.846 9.678 6.273 1.00 0.00 H new ATOM 0 HB2 GLU A 17 19.747 9.286 8.634 1.00 0.00 H new ATOM 0 HB3 GLU A 17 18.332 8.265 8.476 1.00 0.00 H new ATOM 0 HG2 GLU A 17 19.127 7.583 6.178 1.00 0.00 H new ATOM 0 HG3 GLU A 17 20.577 8.535 6.426 1.00 0.00 H new ATOM 253 N ASN A 18 17.383 11.505 8.971 1.00 0.00 N ATOM 254 CA ASN A 18 16.390 11.979 9.942 1.00 0.00 C ATOM 255 C ASN A 18 15.182 12.648 9.259 1.00 0.00 C ATOM 256 O ASN A 18 14.042 12.469 9.695 1.00 0.00 O ATOM 257 CB ASN A 18 17.092 12.920 10.934 1.00 0.00 C ATOM 258 CG ASN A 18 16.188 13.294 12.096 1.00 0.00 C ATOM 259 OD1 ASN A 18 15.959 12.505 13.002 1.00 0.00 O ATOM 260 ND2 ASN A 18 15.648 14.489 12.114 1.00 0.00 N ATOM 0 H ASN A 18 18.257 12.030 8.990 1.00 0.00 H new ATOM 0 HA ASN A 18 15.979 11.127 10.483 1.00 0.00 H new ATOM 0 HB2 ASN A 18 17.993 12.439 11.315 1.00 0.00 H new ATOM 0 HB3 ASN A 18 17.409 13.824 10.415 1.00 0.00 H new ATOM 0 HD21 ASN A 18 15.037 14.761 12.884 1.00 0.00 H new ATOM 0 HD22 ASN A 18 15.839 15.147 11.358 1.00 0.00 H new ATOM 267 N TYR A 19 15.409 13.356 8.149 1.00 0.00 N ATOM 268 CA TYR A 19 14.369 14.063 7.378 1.00 0.00 C ATOM 269 C TYR A 19 13.417 13.101 6.638 1.00 0.00 C ATOM 270 O TYR A 19 12.296 13.472 6.282 1.00 0.00 O ATOM 271 CB TYR A 19 15.059 15.032 6.402 1.00 0.00 C ATOM 272 CG TYR A 19 16.187 15.872 6.988 1.00 0.00 C ATOM 273 CD1 TYR A 19 16.082 16.424 8.283 1.00 0.00 C ATOM 274 CD2 TYR A 19 17.376 16.041 6.251 1.00 0.00 C ATOM 275 CE1 TYR A 19 17.189 17.078 8.864 1.00 0.00 C ATOM 276 CE2 TYR A 19 18.478 16.707 6.823 1.00 0.00 C ATOM 277 CZ TYR A 19 18.395 17.192 8.142 1.00 0.00 C ATOM 278 OH TYR A 19 19.489 17.763 8.719 1.00 0.00 O ATOM 0 H TYR A 19 16.341 13.459 7.748 1.00 0.00 H new ATOM 0 HA TYR A 19 13.739 14.619 8.073 1.00 0.00 H new ATOM 0 HB2 TYR A 19 15.457 14.455 5.567 1.00 0.00 H new ATOM 0 HB3 TYR A 19 14.305 15.705 5.994 1.00 0.00 H new ATOM 0 HD1 TYR A 19 15.154 16.346 8.829 1.00 0.00 H new ATOM 0 HD2 TYR A 19 17.443 15.658 5.243 1.00 0.00 H new ATOM 0 HE1 TYR A 19 17.113 17.490 9.859 1.00 0.00 H new ATOM 0 HE2 TYR A 19 19.384 16.845 6.251 1.00 0.00 H new ATOM 0 HH TYR A 19 20.234 17.760 8.082 1.00 0.00 H new ATOM 288 N CYS A 20 13.851 11.850 6.456 1.00 0.00 N ATOM 289 CA CYS A 20 13.097 10.726 5.899 1.00 0.00 C ATOM 290 C CYS A 20 12.875 9.585 6.920 1.00 0.00 C ATOM 291 O CYS A 20 12.549 8.460 6.540 1.00 0.00 O ATOM 292 CB CYS A 20 13.758 10.299 4.584 1.00 0.00 C ATOM 293 SG CYS A 20 15.560 10.148 4.622 1.00 0.00 S ATOM 0 H CYS A 20 14.801 11.579 6.711 1.00 0.00 H new ATOM 0 HA CYS A 20 12.079 11.041 5.668 1.00 0.00 H new ATOM 0 HB2 CYS A 20 13.338 9.339 4.283 1.00 0.00 H new ATOM 0 HB3 CYS A 20 13.489 11.021 3.813 1.00 0.00 H new ATOM 390 N HIS B 105 28.236 21.766 1.726 1.00 0.00 N ATOM 391 CA HIS B 105 26.810 22.082 1.831 1.00 0.00 C ATOM 392 C HIS B 105 25.937 21.380 0.773 1.00 0.00 C ATOM 393 O HIS B 105 26.403 21.017 -0.312 1.00 0.00 O ATOM 394 CB HIS B 105 26.642 23.605 1.761 1.00 0.00 C ATOM 395 CG HIS B 105 27.343 24.322 2.885 1.00 0.00 C ATOM 396 ND1 HIS B 105 26.906 24.423 4.188 1.00 0.00 N ATOM 397 CD2 HIS B 105 28.548 24.968 2.812 1.00 0.00 C ATOM 398 CE1 HIS B 105 27.814 25.137 4.875 1.00 0.00 C ATOM 399 NE2 HIS B 105 28.838 25.492 4.077 1.00 0.00 N ATOM 0 HA HIS B 105 26.456 21.699 2.788 1.00 0.00 H new ATOM 0 HB2 HIS B 105 27.030 23.965 0.808 1.00 0.00 H new ATOM 0 HB3 HIS B 105 25.580 23.850 1.786 1.00 0.00 H new ATOM 0 HD1 HIS B 105 26.045 24.026 4.565 1.00 0.00 H new ATOM 0 HD2 HIS B 105 29.167 25.058 1.932 1.00 0.00 H new ATOM 0 HE1 HIS B 105 27.733 25.391 5.922 1.00 0.00 H new ATOM 407 N LEU B 106 24.642 21.242 1.079 1.00 0.00 N ATOM 408 CA LEU B 106 23.563 20.805 0.183 1.00 0.00 C ATOM 409 C LEU B 106 22.336 21.698 0.417 1.00 0.00 C ATOM 410 O LEU B 106 21.963 21.936 1.565 1.00 0.00 O ATOM 411 CB LEU B 106 23.190 19.333 0.451 1.00 0.00 C ATOM 412 CG LEU B 106 24.304 18.303 0.200 1.00 0.00 C ATOM 413 CD1 LEU B 106 23.867 16.960 0.784 1.00 0.00 C ATOM 414 CD2 LEU B 106 24.581 18.114 -1.288 1.00 0.00 C ATOM 0 H LEU B 106 24.297 21.445 2.017 1.00 0.00 H new ATOM 0 HA LEU B 106 23.901 20.888 -0.850 1.00 0.00 H new ATOM 0 HB2 LEU B 106 22.865 19.243 1.488 1.00 0.00 H new ATOM 0 HB3 LEU B 106 22.335 19.075 -0.174 1.00 0.00 H new ATOM 0 HG LEU B 106 25.215 18.669 0.673 1.00 0.00 H new ATOM 0 HD11 LEU B 106 24.647 16.218 0.614 1.00 0.00 H new ATOM 0 HD12 LEU B 106 23.696 17.067 1.855 1.00 0.00 H new ATOM 0 HD13 LEU B 106 22.946 16.635 0.300 1.00 0.00 H new ATOM 0 HD21 LEU B 106 25.374 17.378 -1.420 1.00 0.00 H new ATOM 0 HD22 LEU B 106 23.676 17.765 -1.785 1.00 0.00 H new ATOM 0 HD23 LEU B 106 24.891 19.064 -1.724 1.00 0.00 H new ATOM 426 N CYS B 107 21.695 22.177 -0.648 1.00 0.00 N ATOM 427 CA CYS B 107 20.566 23.108 -0.556 1.00 0.00 C ATOM 428 C CYS B 107 19.463 22.785 -1.577 1.00 0.00 C ATOM 429 O CYS B 107 19.741 22.213 -2.636 1.00 0.00 O ATOM 430 CB CYS B 107 21.097 24.539 -0.719 1.00 0.00 C ATOM 431 SG CYS B 107 20.084 25.806 0.088 1.00 0.00 S ATOM 0 H CYS B 107 21.944 21.930 -1.606 1.00 0.00 H new ATOM 0 HA CYS B 107 20.098 23.006 0.423 1.00 0.00 H new ATOM 0 HB2 CYS B 107 22.108 24.587 -0.315 1.00 0.00 H new ATOM 0 HB3 CYS B 107 21.167 24.769 -1.782 1.00 0.00 H new ATOM 436 N GLY B 108 18.215 23.145 -1.264 1.00 0.00 N ATOM 437 CA GLY B 108 17.058 22.963 -2.151 1.00 0.00 C ATOM 438 C GLY B 108 16.929 21.527 -2.674 1.00 0.00 C ATOM 439 O GLY B 108 17.039 20.557 -1.917 1.00 0.00 O ATOM 0 H GLY B 108 17.974 23.579 -0.373 1.00 0.00 H new ATOM 0 HA2 GLY B 108 16.149 23.232 -1.614 1.00 0.00 H new ATOM 0 HA3 GLY B 108 17.143 23.646 -2.996 1.00 0.00 H new ATOM 443 N SER B 109 16.754 21.386 -3.989 1.00 0.00 N ATOM 444 CA SER B 109 16.615 20.093 -4.680 1.00 0.00 C ATOM 445 C SER B 109 17.789 19.128 -4.452 1.00 0.00 C ATOM 446 O SER B 109 17.576 17.917 -4.455 1.00 0.00 O ATOM 447 CB SER B 109 16.447 20.325 -6.188 1.00 0.00 C ATOM 448 OG SER B 109 15.398 21.247 -6.454 1.00 0.00 O ATOM 0 H SER B 109 16.703 22.184 -4.622 1.00 0.00 H new ATOM 0 HA SER B 109 15.732 19.620 -4.250 1.00 0.00 H new ATOM 0 HB2 SER B 109 17.380 20.702 -6.607 1.00 0.00 H new ATOM 0 HB3 SER B 109 16.235 19.377 -6.683 1.00 0.00 H new ATOM 0 HG SER B 109 15.314 21.377 -7.422 1.00 0.00 H new ATOM 454 N HIS B 110 19.010 19.619 -4.201 1.00 0.00 N ATOM 455 CA HIS B 110 20.178 18.768 -3.937 1.00 0.00 C ATOM 456 C HIS B 110 20.124 18.126 -2.535 1.00 0.00 C ATOM 457 O HIS B 110 20.527 16.975 -2.361 1.00 0.00 O ATOM 458 CB HIS B 110 21.461 19.600 -4.121 1.00 0.00 C ATOM 459 CG HIS B 110 22.711 18.802 -4.416 1.00 0.00 C ATOM 460 ND1 HIS B 110 23.978 19.330 -4.566 1.00 0.00 N ATOM 461 CD2 HIS B 110 22.818 17.450 -4.625 1.00 0.00 C ATOM 462 CE1 HIS B 110 24.822 18.324 -4.853 1.00 0.00 C ATOM 463 NE2 HIS B 110 24.159 17.155 -4.903 1.00 0.00 N ATOM 0 H HIS B 110 19.216 20.618 -4.175 1.00 0.00 H new ATOM 0 HA HIS B 110 20.175 17.944 -4.651 1.00 0.00 H new ATOM 0 HB2 HIS B 110 21.302 20.308 -4.934 1.00 0.00 H new ATOM 0 HB3 HIS B 110 21.628 20.185 -3.217 1.00 0.00 H new ATOM 0 HD2 HIS B 110 22.008 16.737 -4.583 1.00 0.00 H new ATOM 0 HE1 HIS B 110 25.883 18.438 -5.020 1.00 0.00 H new ATOM 0 HE2 HIS B 110 24.554 16.236 -5.103 1.00 0.00 H new ATOM 471 N LEU B 111 19.562 18.836 -1.548 1.00 0.00 N ATOM 472 CA LEU B 111 19.299 18.314 -0.201 1.00 0.00 C ATOM 473 C LEU B 111 18.195 17.241 -0.261 1.00 0.00 C ATOM 474 O LEU B 111 18.356 16.145 0.276 1.00 0.00 O ATOM 475 CB LEU B 111 18.935 19.510 0.704 1.00 0.00 C ATOM 476 CG LEU B 111 19.124 19.315 2.222 1.00 0.00 C ATOM 477 CD1 LEU B 111 18.782 20.631 2.916 1.00 0.00 C ATOM 478 CD2 LEU B 111 18.233 18.242 2.845 1.00 0.00 C ATOM 0 H LEU B 111 19.272 19.807 -1.666 1.00 0.00 H new ATOM 0 HA LEU B 111 20.176 17.822 0.219 1.00 0.00 H new ATOM 0 HB2 LEU B 111 19.535 20.366 0.394 1.00 0.00 H new ATOM 0 HB3 LEU B 111 17.892 19.769 0.522 1.00 0.00 H new ATOM 0 HG LEU B 111 20.158 18.997 2.358 1.00 0.00 H new ATOM 0 HD11 LEU B 111 18.908 20.518 3.993 1.00 0.00 H new ATOM 0 HD12 LEU B 111 19.445 21.417 2.553 1.00 0.00 H new ATOM 0 HD13 LEU B 111 17.748 20.899 2.698 1.00 0.00 H new ATOM 0 HD21 LEU B 111 18.436 18.176 3.914 1.00 0.00 H new ATOM 0 HD22 LEU B 111 17.186 18.503 2.690 1.00 0.00 H new ATOM 0 HD23 LEU B 111 18.440 17.280 2.376 1.00 0.00 H new ATOM 490 N VAL B 112 17.118 17.512 -1.015 1.00 0.00 N ATOM 491 CA VAL B 112 16.019 16.551 -1.240 1.00 0.00 C ATOM 492 C VAL B 112 16.521 15.296 -1.963 1.00 0.00 C ATOM 493 O VAL B 112 16.231 14.184 -1.532 1.00 0.00 O ATOM 494 CB VAL B 112 14.839 17.196 -1.996 1.00 0.00 C ATOM 495 CG1 VAL B 112 13.679 16.208 -2.183 1.00 0.00 C ATOM 496 CG2 VAL B 112 14.280 18.398 -1.225 1.00 0.00 C ATOM 0 H VAL B 112 16.982 18.405 -1.488 1.00 0.00 H new ATOM 0 HA VAL B 112 15.648 16.249 -0.261 1.00 0.00 H new ATOM 0 HB VAL B 112 15.234 17.505 -2.964 1.00 0.00 H new ATOM 0 HG11 VAL B 112 12.866 16.698 -2.719 1.00 0.00 H new ATOM 0 HG12 VAL B 112 14.024 15.346 -2.755 1.00 0.00 H new ATOM 0 HG13 VAL B 112 13.322 15.877 -1.208 1.00 0.00 H new ATOM 0 HG21 VAL B 112 13.450 18.833 -1.781 1.00 0.00 H new ATOM 0 HG22 VAL B 112 13.929 18.071 -0.246 1.00 0.00 H new ATOM 0 HG23 VAL B 112 15.063 19.146 -1.099 1.00 0.00 H new ATOM 506 N GLU B 113 17.337 15.440 -3.009 1.00 0.00 N ATOM 507 CA GLU B 113 17.964 14.305 -3.696 1.00 0.00 C ATOM 508 C GLU B 113 18.820 13.463 -2.732 1.00 0.00 C ATOM 509 O GLU B 113 18.686 12.240 -2.683 1.00 0.00 O ATOM 510 CB GLU B 113 18.791 14.837 -4.882 1.00 0.00 C ATOM 511 CG GLU B 113 19.336 13.748 -5.817 1.00 0.00 C ATOM 512 CD GLU B 113 18.231 13.149 -6.713 1.00 0.00 C ATOM 513 OE1 GLU B 113 17.531 12.201 -6.282 1.00 0.00 O ATOM 514 OE2 GLU B 113 18.059 13.620 -7.865 1.00 0.00 O ATOM 0 H GLU B 113 17.583 16.347 -3.405 1.00 0.00 H new ATOM 0 HA GLU B 113 17.189 13.639 -4.074 1.00 0.00 H new ATOM 0 HB2 GLU B 113 18.172 15.520 -5.463 1.00 0.00 H new ATOM 0 HB3 GLU B 113 19.628 15.417 -4.494 1.00 0.00 H new ATOM 0 HG2 GLU B 113 20.123 14.169 -6.444 1.00 0.00 H new ATOM 0 HG3 GLU B 113 19.791 12.955 -5.223 1.00 0.00 H new ATOM 521 N ALA B 114 19.653 14.106 -1.904 1.00 0.00 N ATOM 522 CA ALA B 114 20.516 13.420 -0.947 1.00 0.00 C ATOM 523 C ALA B 114 19.746 12.685 0.167 1.00 0.00 C ATOM 524 O ALA B 114 20.115 11.560 0.520 1.00 0.00 O ATOM 525 CB ALA B 114 21.493 14.444 -0.371 1.00 0.00 C ATOM 0 H ALA B 114 19.744 15.122 -1.883 1.00 0.00 H new ATOM 0 HA ALA B 114 21.053 12.632 -1.475 1.00 0.00 H new ATOM 0 HB1 ALA B 114 22.150 13.955 0.348 1.00 0.00 H new ATOM 0 HB2 ALA B 114 22.090 14.870 -1.177 1.00 0.00 H new ATOM 0 HB3 ALA B 114 20.936 15.238 0.127 1.00 0.00 H new ATOM 531 N LEU B 115 18.654 13.259 0.693 1.00 0.00 N ATOM 532 CA LEU B 115 17.851 12.603 1.735 1.00 0.00 C ATOM 533 C LEU B 115 17.028 11.434 1.164 1.00 0.00 C ATOM 534 O LEU B 115 16.941 10.373 1.785 1.00 0.00 O ATOM 535 CB LEU B 115 17.065 13.635 2.571 1.00 0.00 C ATOM 536 CG LEU B 115 15.748 14.167 1.979 1.00 0.00 C ATOM 537 CD1 LEU B 115 14.538 13.327 2.395 1.00 0.00 C ATOM 538 CD2 LEU B 115 15.497 15.598 2.443 1.00 0.00 C ATOM 0 H LEU B 115 18.307 14.176 0.414 1.00 0.00 H new ATOM 0 HA LEU B 115 18.517 12.127 2.455 1.00 0.00 H new ATOM 0 HB2 LEU B 115 16.843 13.186 3.539 1.00 0.00 H new ATOM 0 HB3 LEU B 115 17.719 14.487 2.758 1.00 0.00 H new ATOM 0 HG LEU B 115 15.860 14.118 0.896 1.00 0.00 H new ATOM 0 HD11 LEU B 115 13.635 13.745 1.951 1.00 0.00 H new ATOM 0 HD12 LEU B 115 14.671 12.302 2.050 1.00 0.00 H new ATOM 0 HD13 LEU B 115 14.445 13.335 3.481 1.00 0.00 H new ATOM 0 HD21 LEU B 115 14.562 15.960 2.016 1.00 0.00 H new ATOM 0 HD22 LEU B 115 15.432 15.622 3.531 1.00 0.00 H new ATOM 0 HD23 LEU B 115 16.317 16.236 2.114 1.00 0.00 H new ATOM 550 N TYR B 116 16.527 11.558 -0.067 1.00 0.00 N ATOM 551 CA TYR B 116 15.876 10.452 -0.774 1.00 0.00 C ATOM 552 C TYR B 116 16.868 9.321 -1.090 1.00 0.00 C ATOM 553 O TYR B 116 16.528 8.150 -0.925 1.00 0.00 O ATOM 554 CB TYR B 116 15.194 10.963 -2.048 1.00 0.00 C ATOM 555 CG TYR B 116 13.763 11.434 -1.838 1.00 0.00 C ATOM 556 CD1 TYR B 116 13.487 12.525 -0.993 1.00 0.00 C ATOM 557 CD2 TYR B 116 12.699 10.760 -2.466 1.00 0.00 C ATOM 558 CE1 TYR B 116 12.164 12.942 -0.771 1.00 0.00 C ATOM 559 CE2 TYR B 116 11.369 11.173 -2.252 1.00 0.00 C ATOM 560 CZ TYR B 116 11.099 12.267 -1.400 1.00 0.00 C ATOM 561 OH TYR B 116 9.818 12.643 -1.139 1.00 0.00 O ATOM 0 H TYR B 116 16.561 12.426 -0.601 1.00 0.00 H new ATOM 0 HA TYR B 116 15.112 10.035 -0.118 1.00 0.00 H new ATOM 0 HB2 TYR B 116 15.780 11.786 -2.456 1.00 0.00 H new ATOM 0 HB3 TYR B 116 15.198 10.168 -2.794 1.00 0.00 H new ATOM 0 HD1 TYR B 116 14.300 13.047 -0.510 1.00 0.00 H new ATOM 0 HD2 TYR B 116 12.903 9.922 -3.116 1.00 0.00 H new ATOM 0 HE1 TYR B 116 11.963 13.779 -0.119 1.00 0.00 H new ATOM 0 HE2 TYR B 116 10.557 10.654 -2.739 1.00 0.00 H new ATOM 0 HH TYR B 116 9.201 12.080 -1.652 1.00 0.00 H new ATOM 571 N LEU B 117 18.104 9.646 -1.493 1.00 0.00 N ATOM 572 CA LEU B 117 19.125 8.645 -1.795 1.00 0.00 C ATOM 573 C LEU B 117 19.590 7.883 -0.543 1.00 0.00 C ATOM 574 O LEU B 117 19.705 6.657 -0.596 1.00 0.00 O ATOM 575 CB LEU B 117 20.319 9.297 -2.512 1.00 0.00 C ATOM 576 CG LEU B 117 20.081 9.616 -4.001 1.00 0.00 C ATOM 577 CD1 LEU B 117 21.235 10.473 -4.526 1.00 0.00 C ATOM 578 CD2 LEU B 117 20.009 8.354 -4.861 1.00 0.00 C ATOM 0 H LEU B 117 18.419 10.608 -1.617 1.00 0.00 H new ATOM 0 HA LEU B 117 18.670 7.910 -2.459 1.00 0.00 H new ATOM 0 HB2 LEU B 117 20.576 10.221 -1.993 1.00 0.00 H new ATOM 0 HB3 LEU B 117 21.181 8.634 -2.430 1.00 0.00 H new ATOM 0 HG LEU B 117 19.127 10.139 -4.068 1.00 0.00 H new ATOM 0 HD11 LEU B 117 21.070 10.700 -5.579 1.00 0.00 H new ATOM 0 HD12 LEU B 117 21.286 11.402 -3.958 1.00 0.00 H new ATOM 0 HD13 LEU B 117 22.172 9.928 -4.415 1.00 0.00 H new ATOM 0 HD21 LEU B 117 19.840 8.632 -5.901 1.00 0.00 H new ATOM 0 HD22 LEU B 117 20.947 7.804 -4.780 1.00 0.00 H new ATOM 0 HD23 LEU B 117 19.189 7.725 -4.516 1.00 0.00 H new ATOM 590 N VAL B 118 19.813 8.561 0.591 1.00 0.00 N ATOM 591 CA VAL B 118 20.277 7.893 1.826 1.00 0.00 C ATOM 592 C VAL B 118 19.188 6.999 2.446 1.00 0.00 C ATOM 593 O VAL B 118 19.502 5.947 3.005 1.00 0.00 O ATOM 594 CB VAL B 118 20.875 8.900 2.837 1.00 0.00 C ATOM 595 CG1 VAL B 118 19.824 9.680 3.624 1.00 0.00 C ATOM 596 CG2 VAL B 118 21.806 8.188 3.820 1.00 0.00 C ATOM 0 H VAL B 118 19.682 9.568 0.684 1.00 0.00 H new ATOM 0 HA VAL B 118 21.090 7.225 1.543 1.00 0.00 H new ATOM 0 HB VAL B 118 21.430 9.621 2.236 1.00 0.00 H new ATOM 0 HG11 VAL B 118 20.319 10.365 4.312 1.00 0.00 H new ATOM 0 HG12 VAL B 118 19.199 10.247 2.934 1.00 0.00 H new ATOM 0 HG13 VAL B 118 19.202 8.985 4.189 1.00 0.00 H new ATOM 0 HG21 VAL B 118 22.216 8.913 4.523 1.00 0.00 H new ATOM 0 HG22 VAL B 118 21.246 7.429 4.367 1.00 0.00 H new ATOM 0 HG23 VAL B 118 22.620 7.713 3.272 1.00 0.00 H new ATOM 606 N CYS B 119 17.910 7.362 2.290 1.00 0.00 N ATOM 607 CA CYS B 119 16.759 6.561 2.728 1.00 0.00 C ATOM 608 C CYS B 119 16.249 5.538 1.687 1.00 0.00 C ATOM 609 O CYS B 119 15.310 4.791 1.981 1.00 0.00 O ATOM 610 CB CYS B 119 15.653 7.510 3.204 1.00 0.00 C ATOM 611 SG CYS B 119 15.907 8.167 4.872 1.00 0.00 S ATOM 0 H CYS B 119 17.640 8.240 1.846 1.00 0.00 H new ATOM 0 HA CYS B 119 17.094 5.933 3.554 1.00 0.00 H new ATOM 0 HB2 CYS B 119 15.578 8.343 2.505 1.00 0.00 H new ATOM 0 HB3 CYS B 119 14.699 6.983 3.174 1.00 0.00 H new