USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 301 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= -1.31 K(o=-1.3,f=-5.9!) USER MOD Single : A 8 THR OG1 : rot -45:sc= 0.231 USER MOD Single : A 9 SER OG : rot 72:sc= -1.31 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= -0.144 X(o=-0.14,f=0) USER MOD Single : A 18 ASN : amide:sc=-0.00774 X(o=-0.0077,f=-0.41) USER MOD Single : A 19 TYR OH : rot 30:sc= -0.0301 USER MOD Single : B 4 GLN : amide:sc= -0.0168 X(o=-0.017,f=-0.38) USER MOD Single : B 5 HIS : no HD1:sc= -3.83 K(o=-3.8,f=-6.4!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0586 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.056 3.698 -0.163 1.00 0.00 N ATOM 11 CA ILE A 2 -4.577 3.686 -0.341 1.00 0.00 C ATOM 12 C ILE A 2 -4.203 4.500 -1.581 1.00 0.00 C ATOM 13 O ILE A 2 -3.065 4.884 -1.764 1.00 0.00 O ATOM 14 CB ILE A 2 -4.099 2.248 -0.519 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.570 2.228 -0.557 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.651 1.683 -1.828 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.088 0.815 -0.884 1.00 0.00 C ATOM 0 HA ILE A 2 -4.104 4.124 0.538 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.453 1.639 0.313 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.205 2.931 -1.306 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.167 2.548 0.404 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.309 0.656 -1.954 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.741 1.702 -1.802 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.298 2.288 -2.663 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.998 0.799 -0.911 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.442 0.124 -0.119 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.480 0.513 -1.855 1.00 0.00 H new ATOM 29 N VAL A 3 -5.154 4.765 -2.432 1.00 0.00 N ATOM 30 CA VAL A 3 -4.857 5.551 -3.661 1.00 0.00 C ATOM 31 C VAL A 3 -4.266 6.904 -3.273 1.00 0.00 C ATOM 32 O VAL A 3 -3.071 7.106 -3.342 1.00 0.00 O ATOM 33 CB VAL A 3 -6.147 5.755 -4.449 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.841 6.472 -5.764 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.763 4.389 -4.744 1.00 0.00 C ATOM 0 H VAL A 3 -6.125 4.471 -2.329 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.137 5.013 -4.277 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.843 6.360 -3.868 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.765 6.616 -6.324 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.390 7.442 -5.553 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.149 5.871 -6.354 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.687 4.520 -5.307 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.063 3.793 -5.329 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.980 3.877 -3.806 1.00 0.00 H new ATOM 45 N GLU A 4 -5.085 7.833 -2.858 1.00 0.00 N ATOM 46 CA GLU A 4 -4.547 9.163 -2.463 1.00 0.00 C ATOM 47 C GLU A 4 -3.315 8.953 -1.586 1.00 0.00 C ATOM 48 O GLU A 4 -2.313 9.622 -1.737 1.00 0.00 O ATOM 49 CB GLU A 4 -5.612 9.939 -1.684 1.00 0.00 C ATOM 50 CG GLU A 4 -5.817 11.312 -2.329 1.00 0.00 C ATOM 51 CD GLU A 4 -7.272 11.456 -2.778 1.00 0.00 C ATOM 52 OE1 GLU A 4 -7.796 10.505 -3.334 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.838 12.514 -2.558 1.00 0.00 O ATOM 0 H GLU A 4 -6.096 7.728 -2.776 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.275 9.733 -3.352 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.550 9.384 -1.679 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.305 10.056 -0.645 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.565 12.100 -1.619 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.149 11.427 -3.183 1.00 0.00 H new ATOM 60 N GLN A 5 -3.370 8.013 -0.684 1.00 0.00 N ATOM 61 CA GLN A 5 -2.188 7.753 0.178 1.00 0.00 C ATOM 62 C GLN A 5 -0.971 7.544 -0.719 1.00 0.00 C ATOM 63 O GLN A 5 0.129 7.947 -0.397 1.00 0.00 O ATOM 64 CB GLN A 5 -2.426 6.495 1.017 1.00 0.00 C ATOM 65 CG GLN A 5 -3.699 6.665 1.848 1.00 0.00 C ATOM 66 CD GLN A 5 -3.412 7.582 3.038 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.787 8.613 2.890 1.00 0.00 O ATOM 68 NE2 GLN A 5 -3.847 7.247 4.222 1.00 0.00 N ATOM 0 H GLN A 5 -4.179 7.417 -0.508 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.022 8.598 0.846 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.517 5.624 0.367 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.573 6.316 1.672 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.494 7.087 1.233 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.049 5.694 2.199 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.372 6.381 4.346 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.662 7.851 5.023 1.00 0.00 H new ATOM 77 N CYS A 6 -1.161 6.919 -1.852 1.00 0.00 N ATOM 78 CA CYS A 6 -0.014 6.691 -2.773 1.00 0.00 C ATOM 79 C CYS A 6 -0.114 7.648 -3.964 1.00 0.00 C ATOM 80 O CYS A 6 0.753 7.685 -4.815 1.00 0.00 O ATOM 81 CB CYS A 6 -0.038 5.245 -3.276 1.00 0.00 C ATOM 82 SG CYS A 6 0.158 4.112 -1.877 1.00 0.00 S ATOM 0 H CYS A 6 -2.058 6.559 -2.176 1.00 0.00 H new ATOM 0 HA CYS A 6 0.919 6.873 -2.239 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.977 5.044 -3.791 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.762 5.088 -3.999 1.00 0.00 H new ATOM 87 N CYS A 7 -1.163 8.423 -4.036 1.00 0.00 N ATOM 88 CA CYS A 7 -1.308 9.372 -5.175 1.00 0.00 C ATOM 89 C CYS A 7 -1.169 10.808 -4.664 1.00 0.00 C ATOM 90 O CYS A 7 -1.073 11.744 -5.431 1.00 0.00 O ATOM 91 CB CYS A 7 -2.685 9.191 -5.818 1.00 0.00 C ATOM 92 SG CYS A 7 -2.580 9.573 -7.584 1.00 0.00 S ATOM 0 H CYS A 7 -1.924 8.439 -3.357 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.532 9.173 -5.914 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.033 8.168 -5.676 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.412 9.845 -5.336 1.00 0.00 H new ATOM 97 N THR A 8 -1.156 10.987 -3.371 1.00 0.00 N ATOM 98 CA THR A 8 -1.021 12.359 -2.809 1.00 0.00 C ATOM 99 C THR A 8 0.280 12.451 -2.008 1.00 0.00 C ATOM 100 O THR A 8 0.507 13.395 -1.277 1.00 0.00 O ATOM 101 CB THR A 8 -2.216 12.656 -1.898 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.278 14.052 -1.642 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.060 11.900 -0.580 1.00 0.00 C ATOM 0 H THR A 8 -1.233 10.241 -2.680 1.00 0.00 H new ATOM 0 HA THR A 8 -0.998 13.089 -3.618 1.00 0.00 H new ATOM 0 HB THR A 8 -3.134 12.334 -2.389 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.383 14.384 -1.419 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.912 12.114 0.065 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.015 10.829 -0.778 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.142 12.217 -0.085 1.00 0.00 H new ATOM 111 N SER A 9 1.138 11.477 -2.144 1.00 0.00 N ATOM 112 CA SER A 9 2.425 11.502 -1.397 1.00 0.00 C ATOM 113 C SER A 9 3.280 10.306 -1.822 1.00 0.00 C ATOM 114 O SER A 9 2.862 9.483 -2.612 1.00 0.00 O ATOM 115 CB SER A 9 2.147 11.424 0.104 1.00 0.00 C ATOM 116 OG SER A 9 0.785 11.074 0.312 1.00 0.00 O ATOM 0 H SER A 9 1.001 10.663 -2.743 1.00 0.00 H new ATOM 0 HA SER A 9 2.957 12.428 -1.618 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.799 10.685 0.568 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.364 12.382 0.576 1.00 0.00 H new ATOM 0 HG SER A 9 0.647 10.135 0.067 1.00 0.00 H new ATOM 122 N ILE A 10 4.473 10.204 -1.307 1.00 0.00 N ATOM 123 CA ILE A 10 5.351 9.062 -1.685 1.00 0.00 C ATOM 124 C ILE A 10 4.981 7.834 -0.852 1.00 0.00 C ATOM 125 O ILE A 10 5.090 7.837 0.359 1.00 0.00 O ATOM 126 CB ILE A 10 6.810 9.436 -1.419 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.204 10.616 -2.311 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.708 8.239 -1.730 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.300 10.148 -3.764 1.00 0.00 C ATOM 0 H ILE A 10 4.878 10.862 -0.641 1.00 0.00 H new ATOM 0 HA ILE A 10 5.218 8.835 -2.743 1.00 0.00 H new ATOM 0 HB ILE A 10 6.929 9.716 -0.372 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.467 11.414 -2.223 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.160 11.028 -1.987 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.748 8.505 -1.541 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.427 7.399 -1.095 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.590 7.958 -2.777 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.581 10.988 -4.399 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.054 9.365 -3.845 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.334 9.757 -4.085 1.00 0.00 H new ATOM 141 N CYS A 11 4.545 6.781 -1.488 1.00 0.00 N ATOM 142 CA CYS A 11 4.170 5.555 -0.730 1.00 0.00 C ATOM 143 C CYS A 11 5.404 4.665 -0.562 1.00 0.00 C ATOM 144 O CYS A 11 6.430 4.889 -1.174 1.00 0.00 O ATOM 145 CB CYS A 11 3.085 4.791 -1.493 1.00 0.00 C ATOM 146 SG CYS A 11 1.492 5.027 -0.667 1.00 0.00 S ATOM 0 H CYS A 11 4.432 6.717 -2.500 1.00 0.00 H new ATOM 0 HA CYS A 11 3.788 5.836 0.251 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.030 5.146 -2.522 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.332 3.730 -1.535 1.00 0.00 H new ATOM 151 N SER A 12 5.315 3.657 0.262 1.00 0.00 N ATOM 152 CA SER A 12 6.483 2.758 0.469 1.00 0.00 C ATOM 153 C SER A 12 5.995 1.325 0.677 1.00 0.00 C ATOM 154 O SER A 12 5.032 1.082 1.377 1.00 0.00 O ATOM 155 CB SER A 12 7.267 3.215 1.699 1.00 0.00 C ATOM 156 OG SER A 12 8.510 3.767 1.285 1.00 0.00 O ATOM 0 H SER A 12 4.483 3.418 0.801 1.00 0.00 H new ATOM 0 HA SER A 12 7.130 2.796 -0.408 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.694 3.957 2.255 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.435 2.373 2.371 1.00 0.00 H new ATOM 0 HG SER A 12 9.015 4.063 2.071 1.00 0.00 H new ATOM 162 N LEU A 13 6.653 0.371 0.074 1.00 0.00 N ATOM 163 CA LEU A 13 6.231 -1.047 0.235 1.00 0.00 C ATOM 164 C LEU A 13 5.886 -1.311 1.701 1.00 0.00 C ATOM 165 O LEU A 13 5.014 -2.098 2.013 1.00 0.00 O ATOM 166 CB LEU A 13 7.371 -1.972 -0.196 1.00 0.00 C ATOM 167 CG LEU A 13 7.904 -1.530 -1.563 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.787 -2.633 -2.145 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.730 -1.268 -2.511 1.00 0.00 C ATOM 0 H LEU A 13 7.466 0.515 -0.524 1.00 0.00 H new ATOM 0 HA LEU A 13 5.355 -1.238 -0.385 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.172 -1.947 0.543 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.017 -3.002 -0.248 1.00 0.00 H new ATOM 0 HG LEU A 13 8.488 -0.617 -1.446 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.167 -2.320 -3.118 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.624 -2.822 -1.472 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.201 -3.545 -2.261 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.110 -0.954 -3.483 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.146 -2.181 -2.628 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.097 -0.483 -2.098 1.00 0.00 H new ATOM 181 N TYR A 14 6.565 -0.658 2.605 1.00 0.00 N ATOM 182 CA TYR A 14 6.277 -0.870 4.048 1.00 0.00 C ATOM 183 C TYR A 14 4.772 -0.737 4.288 1.00 0.00 C ATOM 184 O TYR A 14 4.115 -1.670 4.703 1.00 0.00 O ATOM 185 CB TYR A 14 7.023 0.177 4.879 1.00 0.00 C ATOM 186 CG TYR A 14 8.356 -0.416 5.357 1.00 0.00 C ATOM 187 CD1 TYR A 14 9.110 -1.259 4.509 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.846 -0.132 6.648 1.00 0.00 C ATOM 189 CE1 TYR A 14 10.325 -1.799 4.950 1.00 0.00 C ATOM 190 CE2 TYR A 14 10.062 -0.678 7.078 1.00 0.00 C ATOM 191 CZ TYR A 14 10.800 -1.509 6.231 1.00 0.00 C ATOM 192 OH TYR A 14 11.998 -2.044 6.660 1.00 0.00 O ATOM 0 H TYR A 14 7.307 0.013 2.404 1.00 0.00 H new ATOM 0 HA TYR A 14 6.607 -1.866 4.343 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.202 1.072 4.283 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.418 0.479 5.734 1.00 0.00 H new ATOM 0 HD1 TYR A 14 8.748 -1.488 3.517 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.281 0.509 7.308 1.00 0.00 H new ATOM 0 HE1 TYR A 14 10.897 -2.442 4.297 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.431 -0.456 8.068 1.00 0.00 H new ATOM 0 HH TYR A 14 12.183 -1.742 7.574 1.00 0.00 H new ATOM 202 N GLN A 15 4.221 0.417 4.028 1.00 0.00 N ATOM 203 CA GLN A 15 2.760 0.608 4.239 1.00 0.00 C ATOM 204 C GLN A 15 1.987 -0.320 3.302 1.00 0.00 C ATOM 205 O GLN A 15 0.891 -0.752 3.604 1.00 0.00 O ATOM 206 CB GLN A 15 2.385 2.061 3.941 1.00 0.00 C ATOM 207 CG GLN A 15 3.278 2.999 4.756 1.00 0.00 C ATOM 208 CD GLN A 15 2.623 3.283 6.109 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.075 4.346 6.321 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.659 2.370 7.041 1.00 0.00 N ATOM 0 H GLN A 15 4.720 1.235 3.679 1.00 0.00 H new ATOM 0 HA GLN A 15 2.509 0.374 5.274 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.501 2.266 2.877 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.337 2.235 4.187 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.259 2.547 4.903 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.435 3.931 4.213 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.119 1.477 6.863 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.227 2.549 7.947 1.00 0.00 H new ATOM 219 N LEU A 16 2.545 -0.631 2.164 1.00 0.00 N ATOM 220 CA LEU A 16 1.838 -1.530 1.209 1.00 0.00 C ATOM 221 C LEU A 16 1.826 -2.948 1.761 1.00 0.00 C ATOM 222 O LEU A 16 0.861 -3.671 1.627 1.00 0.00 O ATOM 223 CB LEU A 16 2.557 -1.517 -0.142 1.00 0.00 C ATOM 224 CG LEU A 16 2.758 -0.078 -0.637 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.707 -0.054 -2.165 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.664 0.844 -0.081 1.00 0.00 C ATOM 0 H LEU A 16 3.459 -0.302 1.855 1.00 0.00 H new ATOM 0 HA LEU A 16 0.814 -1.180 1.077 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.523 -2.013 -0.050 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.978 -2.081 -0.873 1.00 0.00 H new ATOM 0 HG LEU A 16 3.728 0.277 -0.289 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.850 0.967 -2.518 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.497 -0.690 -2.565 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.738 -0.423 -2.503 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.825 1.859 -0.444 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.687 0.491 -0.412 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.702 0.838 1.008 1.00 0.00 H new ATOM 238 N GLU A 17 2.892 -3.349 2.384 1.00 0.00 N ATOM 239 CA GLU A 17 2.937 -4.720 2.950 1.00 0.00 C ATOM 240 C GLU A 17 1.679 -4.936 3.783 1.00 0.00 C ATOM 241 O GLU A 17 1.231 -6.047 3.983 1.00 0.00 O ATOM 242 CB GLU A 17 4.177 -4.875 3.830 1.00 0.00 C ATOM 243 CG GLU A 17 5.350 -5.361 2.976 1.00 0.00 C ATOM 244 CD GLU A 17 6.391 -6.035 3.872 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.006 -6.891 4.652 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.554 -5.683 3.766 1.00 0.00 O ATOM 0 H GLU A 17 3.733 -2.789 2.526 1.00 0.00 H new ATOM 0 HA GLU A 17 2.985 -5.457 2.148 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.425 -3.923 4.299 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.980 -5.584 4.634 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.997 -6.062 2.220 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.800 -4.521 2.446 1.00 0.00 H new ATOM 253 N ASN A 18 1.101 -3.871 4.257 1.00 0.00 N ATOM 254 CA ASN A 18 -0.137 -3.993 5.066 1.00 0.00 C ATOM 255 C ASN A 18 -1.293 -4.388 4.148 1.00 0.00 C ATOM 256 O ASN A 18 -2.292 -4.922 4.589 1.00 0.00 O ATOM 257 CB ASN A 18 -0.447 -2.653 5.736 1.00 0.00 C ATOM 258 CG ASN A 18 0.043 -2.684 7.185 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.061 -3.277 7.481 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.644 -2.065 8.106 1.00 0.00 N ATOM 0 H ASN A 18 1.435 -2.917 4.118 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.001 -4.753 5.835 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.039 -1.842 5.194 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.519 -2.459 5.707 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.326 -2.079 9.075 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.499 -1.567 7.857 1.00 0.00 H new ATOM 267 N TYR A 19 -1.164 -4.137 2.873 1.00 0.00 N ATOM 268 CA TYR A 19 -2.258 -4.510 1.938 1.00 0.00 C ATOM 269 C TYR A 19 -2.017 -5.926 1.415 1.00 0.00 C ATOM 270 O TYR A 19 -2.938 -6.616 1.026 1.00 0.00 O ATOM 271 CB TYR A 19 -2.294 -3.533 0.762 1.00 0.00 C ATOM 272 CG TYR A 19 -2.661 -2.133 1.272 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.715 -1.351 1.968 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.952 -1.608 1.051 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.056 -0.073 2.429 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.284 -0.330 1.517 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.338 0.436 2.203 1.00 0.00 C ATOM 278 OH TYR A 19 -3.670 1.696 2.659 1.00 0.00 O ATOM 0 H TYR A 19 -0.353 -3.693 2.443 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.211 -4.470 2.466 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.324 -3.508 0.266 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.022 -3.865 0.022 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.723 -1.740 2.146 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.687 -2.194 0.520 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.327 0.520 2.960 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.274 0.065 1.346 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.870 2.261 2.670 1.00 0.00 H new ATOM 288 N CYS A 20 -0.787 -6.375 1.401 1.00 0.00 N ATOM 289 CA CYS A 20 -0.520 -7.749 0.902 1.00 0.00 C ATOM 290 C CYS A 20 -1.446 -8.728 1.620 1.00 0.00 C ATOM 291 O CYS A 20 -1.266 -9.035 2.781 1.00 0.00 O ATOM 292 CB CYS A 20 0.927 -8.160 1.163 1.00 0.00 C ATOM 293 SG CYS A 20 1.115 -9.833 0.541 1.00 0.00 S ATOM 0 H CYS A 20 0.033 -5.853 1.711 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.698 -7.765 -0.173 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.617 -7.482 0.661 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.155 -8.116 2.228 1.00 0.00 H new ATOM 366 N GLN B 4 7.851 6.966 -5.301 1.00 0.00 N ATOM 367 CA GLN B 4 7.059 7.973 -6.061 1.00 0.00 C ATOM 368 C GLN B 4 5.576 7.811 -5.724 1.00 0.00 C ATOM 369 O GLN B 4 5.220 7.287 -4.686 1.00 0.00 O ATOM 370 CB GLN B 4 7.269 7.761 -7.562 1.00 0.00 C ATOM 371 CG GLN B 4 6.662 6.421 -7.980 1.00 0.00 C ATOM 372 CD GLN B 4 6.576 6.351 -9.504 1.00 0.00 C ATOM 373 OE1 GLN B 4 7.444 6.845 -10.196 1.00 0.00 O ATOM 374 NE2 GLN B 4 5.558 5.754 -10.062 1.00 0.00 N ATOM 0 HA GLN B 4 7.387 8.976 -5.788 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.805 8.573 -8.123 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.333 7.779 -7.797 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.272 5.600 -7.602 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.669 6.308 -7.544 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.829 5.339 -9.481 1.00 0.00 H new ATOM 0 HE22 GLN B 4 5.491 5.702 -11.079 1.00 0.00 H new ATOM 383 N HIS B 5 4.708 8.250 -6.592 1.00 0.00 N ATOM 384 CA HIS B 5 3.250 8.114 -6.318 1.00 0.00 C ATOM 385 C HIS B 5 2.696 6.928 -7.104 1.00 0.00 C ATOM 386 O HIS B 5 3.098 6.663 -8.219 1.00 0.00 O ATOM 387 CB HIS B 5 2.525 9.397 -6.733 1.00 0.00 C ATOM 388 CG HIS B 5 2.854 10.495 -5.758 1.00 0.00 C ATOM 389 ND1 HIS B 5 4.124 10.643 -5.243 1.00 0.00 N ATOM 390 CD2 HIS B 5 2.075 11.480 -5.217 1.00 0.00 C ATOM 391 CE1 HIS B 5 4.083 11.696 -4.415 1.00 0.00 C ATOM 392 NE2 HIS B 5 2.850 12.241 -4.367 1.00 0.00 N ATOM 0 H HIS B 5 4.944 8.696 -7.478 1.00 0.00 H new ATOM 0 HA HIS B 5 3.094 7.946 -5.252 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.825 9.688 -7.740 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.448 9.228 -6.757 1.00 0.00 H new ATOM 0 HD2 HIS B 5 1.026 11.636 -5.422 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.931 12.062 -3.856 1.00 0.00 H new ATOM 0 HE2 HIS B 5 2.553 13.047 -3.817 1.00 0.00 H new ATOM 400 N LEU B 6 1.786 6.201 -6.520 1.00 0.00 N ATOM 401 CA LEU B 6 1.216 5.018 -7.214 1.00 0.00 C ATOM 402 C LEU B 6 -0.290 5.197 -7.378 1.00 0.00 C ATOM 403 O LEU B 6 -1.041 5.146 -6.425 1.00 0.00 O ATOM 404 CB LEU B 6 1.492 3.763 -6.384 1.00 0.00 C ATOM 405 CG LEU B 6 2.999 3.512 -6.317 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.571 3.447 -7.732 1.00 0.00 C ATOM 407 CD2 LEU B 6 3.676 4.647 -5.551 1.00 0.00 C ATOM 0 H LEU B 6 1.412 6.378 -5.588 1.00 0.00 H new ATOM 0 HA LEU B 6 1.677 4.916 -8.197 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.088 3.884 -5.379 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.990 2.904 -6.828 1.00 0.00 H new ATOM 0 HG LEU B 6 3.182 2.567 -5.805 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.645 3.268 -7.682 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.093 2.636 -8.281 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.384 4.391 -8.244 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.750 4.465 -5.505 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.490 5.592 -6.061 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.272 4.695 -4.540 1.00 0.00 H new ATOM 419 N CYS B 7 -0.731 5.403 -8.583 1.00 0.00 N ATOM 420 CA CYS B 7 -2.188 5.584 -8.823 1.00 0.00 C ATOM 421 C CYS B 7 -2.639 4.650 -9.951 1.00 0.00 C ATOM 422 O CYS B 7 -1.896 4.367 -10.871 1.00 0.00 O ATOM 423 CB CYS B 7 -2.470 7.036 -9.223 1.00 0.00 C ATOM 424 SG CYS B 7 -1.358 8.146 -8.322 1.00 0.00 S ATOM 0 H CYS B 7 -0.145 5.454 -9.416 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.735 5.348 -7.910 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.332 7.161 -10.297 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.507 7.289 -9.004 1.00 0.00 H new ATOM 429 N GLY B 8 -3.854 4.174 -9.891 1.00 0.00 N ATOM 430 CA GLY B 8 -4.355 3.264 -10.961 1.00 0.00 C ATOM 431 C GLY B 8 -3.580 1.945 -10.926 1.00 0.00 C ATOM 432 O GLY B 8 -3.414 1.335 -9.886 1.00 0.00 O ATOM 0 H GLY B 8 -4.521 4.376 -9.147 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.419 3.075 -10.821 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.241 3.737 -11.936 1.00 0.00 H new ATOM 436 N SER B 9 -3.100 1.494 -12.052 1.00 0.00 N ATOM 437 CA SER B 9 -2.338 0.217 -12.067 1.00 0.00 C ATOM 438 C SER B 9 -1.125 0.355 -11.151 1.00 0.00 C ATOM 439 O SER B 9 -0.791 -0.544 -10.407 1.00 0.00 O ATOM 440 CB SER B 9 -1.871 -0.092 -13.486 1.00 0.00 C ATOM 441 OG SER B 9 -2.786 0.473 -14.416 1.00 0.00 O ATOM 0 H SER B 9 -3.202 1.953 -12.957 1.00 0.00 H new ATOM 0 HA SER B 9 -2.978 -0.594 -11.719 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.872 0.314 -13.649 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.805 -1.170 -13.633 1.00 0.00 H new ATOM 0 HG SER B 9 -2.487 0.277 -15.329 1.00 0.00 H new ATOM 447 N ASP B 10 -0.468 1.481 -11.192 1.00 0.00 N ATOM 448 CA ASP B 10 0.716 1.672 -10.312 1.00 0.00 C ATOM 449 C ASP B 10 0.347 1.222 -8.901 1.00 0.00 C ATOM 450 O ASP B 10 1.176 0.744 -8.151 1.00 0.00 O ATOM 451 CB ASP B 10 1.112 3.150 -10.290 1.00 0.00 C ATOM 452 CG ASP B 10 1.232 3.670 -11.724 1.00 0.00 C ATOM 453 OD1 ASP B 10 2.120 3.216 -12.425 1.00 0.00 O ATOM 454 OD2 ASP B 10 0.433 4.515 -12.095 1.00 0.00 O ATOM 0 H ASP B 10 -0.699 2.272 -11.793 1.00 0.00 H new ATOM 0 HA ASP B 10 1.556 1.087 -10.686 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.367 3.729 -9.744 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.060 3.275 -9.766 1.00 0.00 H new ATOM 459 N LEU B 11 -0.900 1.360 -8.537 1.00 0.00 N ATOM 460 CA LEU B 11 -1.327 0.930 -7.179 1.00 0.00 C ATOM 461 C LEU B 11 -1.290 -0.594 -7.108 1.00 0.00 C ATOM 462 O LEU B 11 -0.863 -1.165 -6.127 1.00 0.00 O ATOM 463 CB LEU B 11 -2.754 1.418 -6.899 1.00 0.00 C ATOM 464 CG LEU B 11 -2.707 2.758 -6.168 1.00 0.00 C ATOM 465 CD1 LEU B 11 -4.126 3.179 -5.786 1.00 0.00 C ATOM 466 CD2 LEU B 11 -1.865 2.615 -4.901 1.00 0.00 C ATOM 0 H LEU B 11 -1.638 1.751 -9.122 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.654 1.356 -6.435 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -3.303 1.523 -7.835 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.288 0.683 -6.297 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.265 3.512 -6.819 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -4.094 4.135 -5.264 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -4.731 3.278 -6.687 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -4.566 2.425 -5.134 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.830 3.570 -4.378 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.310 1.861 -4.251 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.853 2.311 -5.169 1.00 0.00 H new ATOM 478 N VAL B 12 -1.725 -1.265 -8.142 1.00 0.00 N ATOM 479 CA VAL B 12 -1.699 -2.748 -8.112 1.00 0.00 C ATOM 480 C VAL B 12 -0.269 -3.225 -8.379 1.00 0.00 C ATOM 481 O VAL B 12 0.171 -4.225 -7.845 1.00 0.00 O ATOM 482 CB VAL B 12 -2.663 -3.293 -9.174 1.00 0.00 C ATOM 483 CG1 VAL B 12 -1.972 -3.359 -10.538 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.118 -4.692 -8.768 1.00 0.00 C ATOM 0 H VAL B 12 -2.094 -0.850 -8.998 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.016 -3.114 -7.136 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.523 -2.628 -9.248 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.669 -3.748 -11.281 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.649 -2.360 -10.831 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.105 -4.017 -10.475 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.803 -5.084 -9.519 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.251 -5.348 -8.690 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.625 -4.644 -7.804 1.00 0.00 H new ATOM 494 N GLU B 13 0.467 -2.508 -9.187 1.00 0.00 N ATOM 495 CA GLU B 13 1.869 -2.921 -9.461 1.00 0.00 C ATOM 496 C GLU B 13 2.617 -2.931 -8.137 1.00 0.00 C ATOM 497 O GLU B 13 3.299 -3.877 -7.797 1.00 0.00 O ATOM 498 CB GLU B 13 2.527 -1.932 -10.424 1.00 0.00 C ATOM 499 CG GLU B 13 1.632 -1.737 -11.650 1.00 0.00 C ATOM 500 CD GLU B 13 2.069 -2.696 -12.758 1.00 0.00 C ATOM 501 OE1 GLU B 13 1.598 -3.822 -12.761 1.00 0.00 O ATOM 502 OE2 GLU B 13 2.867 -2.290 -13.587 1.00 0.00 O ATOM 0 H GLU B 13 0.158 -1.661 -9.664 1.00 0.00 H new ATOM 0 HA GLU B 13 1.891 -3.910 -9.919 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.691 -0.977 -9.925 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.505 -2.303 -10.730 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.590 -1.920 -11.386 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.696 -0.707 -12.000 1.00 0.00 H new ATOM 509 N ALA B 14 2.455 -1.894 -7.374 1.00 0.00 N ATOM 510 CA ALA B 14 3.114 -1.841 -6.045 1.00 0.00 C ATOM 511 C ALA B 14 2.532 -2.977 -5.212 1.00 0.00 C ATOM 512 O ALA B 14 3.236 -3.841 -4.731 1.00 0.00 O ATOM 513 CB ALA B 14 2.812 -0.498 -5.378 1.00 0.00 C ATOM 0 H ALA B 14 1.893 -1.077 -7.613 1.00 0.00 H new ATOM 0 HA ALA B 14 4.195 -1.943 -6.137 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.296 -0.459 -4.402 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.190 0.312 -6.003 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.735 -0.388 -5.253 1.00 0.00 H new ATOM 519 N LEU B 15 1.234 -2.994 -5.077 1.00 0.00 N ATOM 520 CA LEU B 15 0.567 -4.083 -4.315 1.00 0.00 C ATOM 521 C LEU B 15 1.116 -5.430 -4.806 1.00 0.00 C ATOM 522 O LEU B 15 1.057 -6.429 -4.117 1.00 0.00 O ATOM 523 CB LEU B 15 -0.944 -4.031 -4.586 1.00 0.00 C ATOM 524 CG LEU B 15 -1.663 -3.188 -3.525 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.258 -3.646 -2.137 1.00 0.00 C ATOM 526 CD2 LEU B 15 -1.292 -1.720 -3.671 1.00 0.00 C ATOM 0 H LEU B 15 0.603 -2.293 -5.466 1.00 0.00 H new ATOM 0 HA LEU B 15 0.755 -3.965 -3.248 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.126 -3.610 -5.575 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.352 -5.042 -4.590 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.737 -3.312 -3.665 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.773 -3.042 -1.390 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.529 -4.694 -2.006 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.181 -3.532 -2.016 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.811 -1.136 -2.911 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.215 -1.603 -3.547 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.584 -1.368 -4.660 1.00 0.00 H new ATOM 538 N TYR B 16 1.639 -5.460 -6.005 1.00 0.00 N ATOM 539 CA TYR B 16 2.184 -6.732 -6.562 1.00 0.00 C ATOM 540 C TYR B 16 3.560 -7.028 -5.954 1.00 0.00 C ATOM 541 O TYR B 16 3.787 -8.079 -5.388 1.00 0.00 O ATOM 542 CB TYR B 16 2.335 -6.585 -8.079 1.00 0.00 C ATOM 543 CG TYR B 16 1.342 -7.516 -8.790 1.00 0.00 C ATOM 544 CD1 TYR B 16 1.683 -8.861 -9.052 1.00 0.00 C ATOM 545 CD2 TYR B 16 0.075 -7.041 -9.193 1.00 0.00 C ATOM 546 CE1 TYR B 16 0.774 -9.705 -9.704 1.00 0.00 C ATOM 547 CE2 TYR B 16 -0.826 -7.895 -9.843 1.00 0.00 C ATOM 548 CZ TYR B 16 -0.476 -9.223 -10.099 1.00 0.00 C ATOM 549 OH TYR B 16 -1.366 -10.060 -10.740 1.00 0.00 O ATOM 0 H TYR B 16 1.712 -4.653 -6.624 1.00 0.00 H new ATOM 0 HA TYR B 16 1.502 -7.549 -6.324 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.154 -5.551 -8.374 1.00 0.00 H new ATOM 0 HB3 TYR B 16 3.355 -6.828 -8.378 1.00 0.00 H new ATOM 0 HD1 TYR B 16 2.648 -9.241 -8.749 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.201 -6.015 -8.999 1.00 0.00 H new ATOM 0 HE1 TYR B 16 1.041 -10.733 -9.902 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -1.794 -7.525 -10.147 1.00 0.00 H new ATOM 0 HH TYR B 16 -2.188 -9.568 -10.945 1.00 0.00 H new ATOM 559 N LEU B 17 4.484 -6.116 -6.085 1.00 0.00 N ATOM 560 CA LEU B 17 5.855 -6.346 -5.541 1.00 0.00 C ATOM 561 C LEU B 17 5.824 -6.445 -4.013 1.00 0.00 C ATOM 562 O LEU B 17 6.684 -7.054 -3.410 1.00 0.00 O ATOM 563 CB LEU B 17 6.762 -5.185 -5.954 1.00 0.00 C ATOM 564 CG LEU B 17 6.774 -5.067 -7.478 1.00 0.00 C ATOM 565 CD1 LEU B 17 7.157 -3.642 -7.879 1.00 0.00 C ATOM 566 CD2 LEU B 17 7.796 -6.050 -8.055 1.00 0.00 C ATOM 0 H LEU B 17 4.349 -5.217 -6.547 1.00 0.00 H new ATOM 0 HA LEU B 17 6.238 -7.284 -5.943 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.407 -4.256 -5.509 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.774 -5.350 -5.583 1.00 0.00 H new ATOM 0 HG LEU B 17 5.783 -5.299 -7.868 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.165 -3.560 -8.966 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.431 -2.941 -7.467 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.148 -3.409 -7.490 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.806 -5.968 -9.142 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.786 -5.817 -7.664 1.00 0.00 H new ATOM 0 HD23 LEU B 17 7.524 -7.066 -7.771 1.00 0.00 H new ATOM 578 N VAL B 18 4.853 -5.853 -3.377 1.00 0.00 N ATOM 579 CA VAL B 18 4.799 -5.924 -1.888 1.00 0.00 C ATOM 580 C VAL B 18 4.483 -7.355 -1.460 1.00 0.00 C ATOM 581 O VAL B 18 5.106 -7.916 -0.581 1.00 0.00 O ATOM 582 CB VAL B 18 3.712 -4.975 -1.359 1.00 0.00 C ATOM 583 CG1 VAL B 18 3.665 -3.712 -2.221 1.00 0.00 C ATOM 584 CG2 VAL B 18 2.348 -5.677 -1.400 1.00 0.00 C ATOM 0 H VAL B 18 4.099 -5.326 -3.818 1.00 0.00 H new ATOM 0 HA VAL B 18 5.763 -5.625 -1.478 1.00 0.00 H new ATOM 0 HB VAL B 18 3.946 -4.700 -0.330 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.893 -3.042 -1.843 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.632 -3.210 -2.184 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.437 -3.983 -3.252 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.580 -5.001 -1.024 1.00 0.00 H new ATOM 0 HG22 VAL B 18 2.114 -5.958 -2.427 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.380 -6.571 -0.778 1.00 0.00 H new ATOM 594 N CYS B 19 3.504 -7.937 -2.083 1.00 0.00 N ATOM 595 CA CYS B 19 3.107 -9.320 -1.737 1.00 0.00 C ATOM 596 C CYS B 19 4.187 -10.290 -2.210 1.00 0.00 C ATOM 597 O CYS B 19 4.735 -11.055 -1.442 1.00 0.00 O ATOM 598 CB CYS B 19 1.782 -9.651 -2.439 1.00 0.00 C ATOM 599 SG CYS B 19 0.364 -9.632 -1.316 1.00 0.00 S ATOM 0 H CYS B 19 2.955 -7.506 -2.827 1.00 0.00 H new ATOM 0 HA CYS B 19 2.985 -9.410 -0.658 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.613 -8.933 -3.241 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.858 -10.635 -2.902 1.00 0.00 H new ATOM 604 N GLY B 20 4.489 -10.258 -3.470 1.00 0.00 N ATOM 605 CA GLY B 20 5.531 -11.173 -4.017 1.00 0.00 C ATOM 606 C GLY B 20 4.869 -12.256 -4.872 1.00 0.00 C ATOM 607 O GLY B 20 5.520 -13.163 -5.351 1.00 0.00 O ATOM 0 H GLY B 20 4.059 -9.635 -4.154 1.00 0.00 H new ATOM 0 HA2 GLY B 20 6.246 -10.609 -4.617 1.00 0.00 H new ATOM 0 HA3 GLY B 20 6.091 -11.631 -3.202 1.00 0.00 H new ATOM 626 N ARG B 22 1.602 -13.429 -3.839 1.00 0.00 N ATOM 627 CA ARG B 22 0.537 -14.028 -2.985 1.00 0.00 C ATOM 628 C ARG B 22 -0.819 -13.441 -3.370 1.00 0.00 C ATOM 629 O ARG B 22 -1.551 -14.001 -4.162 1.00 0.00 O ATOM 630 CB ARG B 22 0.830 -13.722 -1.514 1.00 0.00 C ATOM 631 CG ARG B 22 1.163 -15.022 -0.781 1.00 0.00 C ATOM 632 CD ARG B 22 2.671 -15.098 -0.536 1.00 0.00 C ATOM 633 NE ARG B 22 2.925 -15.590 0.847 1.00 0.00 N ATOM 634 CZ ARG B 22 2.754 -16.852 1.135 1.00 0.00 C ATOM 635 NH1 ARG B 22 1.589 -17.411 0.957 1.00 0.00 N ATOM 636 NH2 ARG B 22 3.749 -17.554 1.602 1.00 0.00 N ATOM 0 HA ARG B 22 0.518 -15.108 -3.134 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.663 -13.024 -1.435 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.033 -13.242 -1.052 1.00 0.00 H new ATOM 0 HG2 ARG B 22 0.627 -15.065 0.167 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.836 -15.878 -1.371 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.135 -15.766 -1.262 1.00 0.00 H new ATOM 0 HD3 ARG B 22 3.122 -14.115 -0.673 1.00 0.00 H new ATOM 0 HE ARG B 22 3.233 -14.940 1.570 1.00 0.00 H new ATOM 0 HH11 ARG B 22 0.810 -16.862 0.592 1.00 0.00 H new ATOM 0 HH12 ARG B 22 1.457 -18.397 1.182 1.00 0.00 H new ATOM 0 HH21 ARG B 22 4.660 -17.117 1.742 1.00 0.00 H new ATOM 0 HH22 ARG B 22 3.616 -18.540 1.827 1.00 0.00 H new ATOM 650 N GLY B 23 -1.159 -12.316 -2.813 1.00 0.00 N ATOM 651 CA GLY B 23 -2.468 -11.682 -3.140 1.00 0.00 C ATOM 652 C GLY B 23 -2.557 -10.317 -2.459 1.00 0.00 C ATOM 653 O GLY B 23 -2.317 -10.188 -1.275 1.00 0.00 O ATOM 0 H GLY B 23 -0.586 -11.804 -2.142 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.570 -11.569 -4.219 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.287 -12.320 -2.807 1.00 0.00 H new ATOM 657 N PHE B 24 -2.897 -9.297 -3.195 1.00 0.00 N ATOM 658 CA PHE B 24 -3.000 -7.941 -2.593 1.00 0.00 C ATOM 659 C PHE B 24 -4.446 -7.456 -2.692 1.00 0.00 C ATOM 660 O PHE B 24 -5.349 -8.218 -2.971 1.00 0.00 O ATOM 661 CB PHE B 24 -2.082 -6.985 -3.350 1.00 0.00 C ATOM 662 CG PHE B 24 -2.324 -7.135 -4.832 1.00 0.00 C ATOM 663 CD1 PHE B 24 -3.469 -6.579 -5.416 1.00 0.00 C ATOM 664 CD2 PHE B 24 -1.404 -7.836 -5.623 1.00 0.00 C ATOM 665 CE1 PHE B 24 -3.694 -6.723 -6.792 1.00 0.00 C ATOM 666 CE2 PHE B 24 -1.629 -7.981 -6.996 1.00 0.00 C ATOM 667 CZ PHE B 24 -2.773 -7.425 -7.582 1.00 0.00 C ATOM 0 H PHE B 24 -3.109 -9.345 -4.192 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.701 -7.976 -1.545 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.272 -5.957 -3.040 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.040 -7.201 -3.116 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.179 -6.039 -4.806 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.521 -8.264 -5.172 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.576 -6.293 -7.243 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.920 -8.522 -7.605 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.946 -7.537 -8.642 1.00 0.00 H new ATOM 677 N PHE B 25 -4.673 -6.195 -2.457 1.00 0.00 N ATOM 678 CA PHE B 25 -6.064 -5.667 -2.531 1.00 0.00 C ATOM 679 C PHE B 25 -6.059 -4.224 -3.042 1.00 0.00 C ATOM 680 O PHE B 25 -6.327 -3.295 -2.306 1.00 0.00 O ATOM 681 CB PHE B 25 -6.697 -5.709 -1.138 1.00 0.00 C ATOM 682 CG PHE B 25 -7.682 -6.885 -1.067 1.00 0.00 C ATOM 683 CD1 PHE B 25 -7.229 -8.179 -0.737 1.00 0.00 C ATOM 684 CD2 PHE B 25 -9.055 -6.688 -1.331 1.00 0.00 C ATOM 685 CE1 PHE B 25 -8.130 -9.249 -0.672 1.00 0.00 C ATOM 686 CE2 PHE B 25 -9.948 -7.765 -1.265 1.00 0.00 C ATOM 687 CZ PHE B 25 -9.487 -9.041 -0.934 1.00 0.00 C ATOM 0 H PHE B 25 -3.958 -5.508 -2.217 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.640 -6.284 -3.220 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -5.924 -5.820 -0.377 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.215 -4.772 -0.932 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.182 -8.346 -0.533 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.418 -5.703 -1.585 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.775 -10.237 -0.419 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.997 -7.608 -1.471 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.180 -9.868 -0.880 1.00 0.00 H new ATOM 697 N TYR B 26 -5.774 -4.027 -4.300 1.00 0.00 N ATOM 698 CA TYR B 26 -5.776 -2.644 -4.858 1.00 0.00 C ATOM 699 C TYR B 26 -7.183 -2.063 -4.714 1.00 0.00 C ATOM 700 O TYR B 26 -7.487 -1.361 -3.769 1.00 0.00 O ATOM 701 CB TYR B 26 -5.367 -2.697 -6.339 1.00 0.00 C ATOM 702 CG TYR B 26 -5.889 -1.453 -7.081 1.00 0.00 C ATOM 703 CD1 TYR B 26 -5.989 -0.205 -6.420 1.00 0.00 C ATOM 704 CD2 TYR B 26 -6.279 -1.541 -8.432 1.00 0.00 C ATOM 705 CE1 TYR B 26 -6.469 0.919 -7.107 1.00 0.00 C ATOM 706 CE2 TYR B 26 -6.757 -0.410 -9.107 1.00 0.00 C ATOM 707 CZ TYR B 26 -6.851 0.815 -8.446 1.00 0.00 C ATOM 708 OH TYR B 26 -7.324 1.925 -9.117 1.00 0.00 O ATOM 0 H TYR B 26 -5.540 -4.763 -4.966 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.068 -2.013 -4.321 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.281 -2.750 -6.422 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.766 -3.599 -6.802 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.695 -0.119 -5.384 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.209 -2.486 -8.950 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.544 1.869 -6.599 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.054 -0.487 -10.143 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.544 1.680 -10.040 1.00 0.00 H new