USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 284 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= 0.884 K(o=0.88,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0247 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0231 K(o=-0.023,f=-0.53) USER MOD Single : A 18 ASN : amide:sc= 0.446 X(o=0.45,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 5 HIS : no HE2:sc= 0.529 K(o=0.53,f=-1.8!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.0155 X(o=-0.015,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 3.537 2.426 -4.474 1.00 0.00 N ATOM 11 CA ILE A 2 4.779 1.726 -4.855 1.00 0.00 C ATOM 12 C ILE A 2 5.723 2.522 -5.773 1.00 0.00 C ATOM 13 O ILE A 2 6.930 2.291 -5.763 1.00 0.00 O ATOM 14 CB ILE A 2 4.436 0.339 -5.434 1.00 0.00 C ATOM 15 CG1 ILE A 2 5.731 -0.488 -5.561 1.00 0.00 C ATOM 16 CG2 ILE A 2 3.642 0.462 -6.740 1.00 0.00 C ATOM 17 CD1 ILE A 2 5.546 -1.920 -6.032 1.00 0.00 C ATOM 0 HA ILE A 2 5.357 1.608 -3.939 1.00 0.00 H new ATOM 0 HB ILE A 2 3.774 -0.200 -4.756 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.400 0.021 -6.254 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.228 -0.504 -4.591 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.416 -0.533 -7.123 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.712 0.999 -6.551 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.233 1.008 -7.475 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.517 -2.413 -6.087 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.907 -2.454 -5.329 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.082 -1.922 -7.018 1.00 0.00 H new ATOM 29 N VAL A 3 5.235 3.520 -6.512 1.00 0.00 N ATOM 30 CA VAL A 3 6.104 4.424 -7.296 1.00 0.00 C ATOM 31 C VAL A 3 7.121 5.148 -6.391 1.00 0.00 C ATOM 32 O VAL A 3 8.275 5.359 -6.778 1.00 0.00 O ATOM 33 CB VAL A 3 5.232 5.404 -8.107 1.00 0.00 C ATOM 34 CG1 VAL A 3 6.054 6.440 -8.882 1.00 0.00 C ATOM 35 CG2 VAL A 3 4.371 4.644 -9.128 1.00 0.00 C ATOM 0 H VAL A 3 4.240 3.730 -6.589 1.00 0.00 H new ATOM 0 HA VAL A 3 6.692 3.836 -8.000 1.00 0.00 H new ATOM 0 HB VAL A 3 4.615 5.922 -7.373 1.00 0.00 H new ATOM 0 HG11 VAL A 3 5.383 7.100 -9.432 1.00 0.00 H new ATOM 0 HG12 VAL A 3 6.649 7.028 -8.184 1.00 0.00 H new ATOM 0 HG13 VAL A 3 6.715 5.930 -9.582 1.00 0.00 H new ATOM 0 HG21 VAL A 3 3.763 5.353 -9.690 1.00 0.00 H new ATOM 0 HG22 VAL A 3 5.018 4.097 -9.814 1.00 0.00 H new ATOM 0 HG23 VAL A 3 3.721 3.943 -8.605 1.00 0.00 H new ATOM 45 N GLU A 4 6.749 5.407 -5.134 1.00 0.00 N ATOM 46 CA GLU A 4 7.597 5.987 -4.082 1.00 0.00 C ATOM 47 C GLU A 4 8.525 4.949 -3.405 1.00 0.00 C ATOM 48 O GLU A 4 9.190 5.256 -2.413 1.00 0.00 O ATOM 49 CB GLU A 4 6.710 6.684 -3.028 1.00 0.00 C ATOM 50 CG GLU A 4 5.735 7.722 -3.604 1.00 0.00 C ATOM 51 CD GLU A 4 4.754 8.206 -2.521 1.00 0.00 C ATOM 52 OE1 GLU A 4 3.719 7.529 -2.301 1.00 0.00 O ATOM 53 OE2 GLU A 4 5.005 9.261 -1.889 1.00 0.00 O ATOM 0 H GLU A 4 5.804 5.210 -4.804 1.00 0.00 H new ATOM 0 HA GLU A 4 8.252 6.715 -4.562 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.139 5.925 -2.493 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.353 7.174 -2.297 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.292 8.570 -4.002 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.181 7.286 -4.435 1.00 0.00 H new ATOM 60 N GLN A 5 8.561 3.706 -3.902 1.00 0.00 N ATOM 61 CA GLN A 5 9.324 2.574 -3.353 1.00 0.00 C ATOM 62 C GLN A 5 10.231 1.908 -4.397 1.00 0.00 C ATOM 63 O GLN A 5 11.391 1.634 -4.093 1.00 0.00 O ATOM 64 CB GLN A 5 8.355 1.539 -2.746 1.00 0.00 C ATOM 65 CG GLN A 5 7.529 2.096 -1.570 1.00 0.00 C ATOM 66 CD GLN A 5 8.353 2.344 -0.304 1.00 0.00 C ATOM 67 OE1 GLN A 5 8.423 1.517 0.597 1.00 0.00 O ATOM 68 NE2 GLN A 5 9.005 3.481 -0.170 1.00 0.00 N ATOM 0 H GLN A 5 8.035 3.449 -4.737 1.00 0.00 H new ATOM 0 HA GLN A 5 9.979 2.969 -2.576 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.677 1.187 -3.523 1.00 0.00 H new ATOM 0 HB3 GLN A 5 8.924 0.675 -2.404 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.060 3.031 -1.877 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.725 1.397 -1.339 1.00 0.00 H new ATOM 0 HE21 GLN A 5 8.961 4.184 -0.908 1.00 0.00 H new ATOM 0 HE22 GLN A 5 9.554 3.658 0.671 1.00 0.00 H new ATOM 77 N CYS A 6 9.721 1.665 -5.610 1.00 0.00 N ATOM 78 CA CYS A 6 10.412 0.919 -6.671 1.00 0.00 C ATOM 79 C CYS A 6 10.915 1.777 -7.841 1.00 0.00 C ATOM 80 O CYS A 6 11.859 1.365 -8.516 1.00 0.00 O ATOM 81 CB CYS A 6 9.463 -0.176 -7.180 1.00 0.00 C ATOM 82 SG CYS A 6 9.208 -1.572 -6.056 1.00 0.00 S ATOM 0 H CYS A 6 8.795 1.989 -5.889 1.00 0.00 H new ATOM 0 HA CYS A 6 11.316 0.499 -6.230 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.495 0.277 -7.394 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.851 -0.559 -8.124 1.00 0.00 H new ATOM 87 N CYS A 7 10.321 2.951 -8.094 1.00 0.00 N ATOM 88 CA CYS A 7 10.740 3.835 -9.190 1.00 0.00 C ATOM 89 C CYS A 7 11.705 4.937 -8.715 1.00 0.00 C ATOM 90 O CYS A 7 12.800 5.095 -9.265 1.00 0.00 O ATOM 91 CB CYS A 7 9.494 4.396 -9.888 1.00 0.00 C ATOM 92 SG CYS A 7 9.830 5.548 -11.248 1.00 0.00 S ATOM 0 H CYS A 7 9.540 3.313 -7.547 1.00 0.00 H new ATOM 0 HA CYS A 7 11.310 3.255 -9.916 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.906 3.563 -10.274 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.878 4.904 -9.146 1.00 0.00 H new ATOM 97 N THR A 8 11.345 5.675 -7.652 1.00 0.00 N ATOM 98 CA THR A 8 12.196 6.752 -7.094 1.00 0.00 C ATOM 99 C THR A 8 13.451 6.223 -6.374 1.00 0.00 C ATOM 100 O THR A 8 14.472 6.910 -6.298 1.00 0.00 O ATOM 101 CB THR A 8 11.356 7.670 -6.186 1.00 0.00 C ATOM 102 OG1 THR A 8 12.028 8.892 -5.972 1.00 0.00 O ATOM 103 CG2 THR A 8 11.034 7.061 -4.819 1.00 0.00 C ATOM 0 H THR A 8 10.464 5.548 -7.155 1.00 0.00 H new ATOM 0 HA THR A 8 12.572 7.337 -7.933 1.00 0.00 H new ATOM 0 HB THR A 8 10.414 7.818 -6.714 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.484 9.468 -5.395 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.440 7.766 -4.237 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.470 6.138 -4.955 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.962 6.844 -4.290 1.00 0.00 H new ATOM 111 N SER A 9 13.403 4.970 -5.913 1.00 0.00 N ATOM 112 CA SER A 9 14.477 4.223 -5.235 1.00 0.00 C ATOM 113 C SER A 9 14.491 2.765 -5.711 1.00 0.00 C ATOM 114 O SER A 9 13.499 2.290 -6.264 1.00 0.00 O ATOM 115 CB SER A 9 14.249 4.239 -3.720 1.00 0.00 C ATOM 116 OG SER A 9 14.301 5.558 -3.189 1.00 0.00 O ATOM 0 H SER A 9 12.557 4.409 -6.008 1.00 0.00 H new ATOM 0 HA SER A 9 15.429 4.698 -5.474 1.00 0.00 H new ATOM 0 HB2 SER A 9 13.280 3.795 -3.494 1.00 0.00 H new ATOM 0 HB3 SER A 9 15.004 3.622 -3.233 1.00 0.00 H new ATOM 0 HG SER A 9 14.150 5.527 -2.221 1.00 0.00 H new ATOM 122 N ILE A 10 15.582 2.028 -5.474 1.00 0.00 N ATOM 123 CA ILE A 10 15.629 0.574 -5.706 1.00 0.00 C ATOM 124 C ILE A 10 14.728 -0.166 -4.701 1.00 0.00 C ATOM 125 O ILE A 10 14.723 0.159 -3.510 1.00 0.00 O ATOM 126 CB ILE A 10 17.092 0.057 -5.670 1.00 0.00 C ATOM 127 CG1 ILE A 10 17.878 0.662 -6.856 1.00 0.00 C ATOM 128 CG2 ILE A 10 17.150 -1.480 -5.700 1.00 0.00 C ATOM 129 CD1 ILE A 10 19.300 0.127 -7.071 1.00 0.00 C ATOM 0 H ILE A 10 16.455 2.417 -5.118 1.00 0.00 H new ATOM 0 HA ILE A 10 15.240 0.367 -6.703 1.00 0.00 H new ATOM 0 HB ILE A 10 17.551 0.375 -4.734 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.306 0.491 -7.768 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.936 1.741 -6.713 1.00 0.00 H new ATOM 0 HG21 ILE A 10 18.190 -1.805 -5.674 1.00 0.00 H new ATOM 0 HG22 ILE A 10 16.622 -1.881 -4.835 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.679 -1.844 -6.613 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.750 0.625 -7.930 1.00 0.00 H new ATOM 0 HD12 ILE A 10 19.900 0.322 -6.182 1.00 0.00 H new ATOM 0 HD13 ILE A 10 19.261 -0.947 -7.254 1.00 0.00 H new ATOM 141 N CYS A 11 14.024 -1.202 -5.171 1.00 0.00 N ATOM 142 CA CYS A 11 13.283 -2.161 -4.343 1.00 0.00 C ATOM 143 C CYS A 11 13.675 -3.623 -4.659 1.00 0.00 C ATOM 144 O CYS A 11 14.419 -3.888 -5.609 1.00 0.00 O ATOM 145 CB CYS A 11 11.776 -1.898 -4.485 1.00 0.00 C ATOM 146 SG CYS A 11 11.018 -2.499 -6.014 1.00 0.00 S ATOM 0 H CYS A 11 13.952 -1.402 -6.168 1.00 0.00 H new ATOM 0 HA CYS A 11 13.553 -2.014 -3.297 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.264 -2.360 -3.641 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.605 -0.824 -4.413 1.00 0.00 H new ATOM 151 N SER A 12 13.174 -4.568 -3.858 1.00 0.00 N ATOM 152 CA SER A 12 13.442 -6.010 -3.976 1.00 0.00 C ATOM 153 C SER A 12 12.159 -6.848 -3.915 1.00 0.00 C ATOM 154 O SER A 12 11.107 -6.357 -3.498 1.00 0.00 O ATOM 155 CB SER A 12 14.413 -6.439 -2.873 1.00 0.00 C ATOM 156 OG SER A 12 14.884 -7.756 -3.112 1.00 0.00 O ATOM 0 H SER A 12 12.549 -4.346 -3.083 1.00 0.00 H new ATOM 0 HA SER A 12 13.889 -6.188 -4.954 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.254 -5.747 -2.831 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.915 -6.394 -1.904 1.00 0.00 H new ATOM 0 HG SER A 12 15.505 -8.016 -2.400 1.00 0.00 H new ATOM 162 N LEU A 13 12.246 -8.132 -4.268 1.00 0.00 N ATOM 163 CA LEU A 13 11.174 -9.124 -4.161 1.00 0.00 C ATOM 164 C LEU A 13 10.540 -9.173 -2.755 1.00 0.00 C ATOM 165 O LEU A 13 9.333 -9.380 -2.630 1.00 0.00 O ATOM 166 CB LEU A 13 11.695 -10.485 -4.671 1.00 0.00 C ATOM 167 CG LEU A 13 12.707 -11.215 -3.760 1.00 0.00 C ATOM 168 CD1 LEU A 13 12.011 -12.140 -2.762 1.00 0.00 C ATOM 169 CD2 LEU A 13 13.633 -12.107 -4.591 1.00 0.00 C ATOM 0 H LEU A 13 13.104 -8.526 -4.654 1.00 0.00 H new ATOM 0 HA LEU A 13 10.344 -8.827 -4.801 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.839 -11.142 -4.828 1.00 0.00 H new ATOM 0 HB3 LEU A 13 12.160 -10.330 -5.644 1.00 0.00 H new ATOM 0 HG LEU A 13 13.259 -10.434 -3.237 1.00 0.00 H new ATOM 0 HD11 LEU A 13 12.759 -12.634 -2.141 1.00 0.00 H new ATOM 0 HD12 LEU A 13 11.342 -11.556 -2.130 1.00 0.00 H new ATOM 0 HD13 LEU A 13 11.435 -12.891 -3.303 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.339 -12.613 -3.932 1.00 0.00 H new ATOM 0 HD22 LEU A 13 13.040 -12.849 -5.126 1.00 0.00 H new ATOM 0 HD23 LEU A 13 14.181 -11.495 -5.308 1.00 0.00 H new ATOM 181 N TYR A 14 11.323 -8.883 -1.708 1.00 0.00 N ATOM 182 CA TYR A 14 10.850 -8.846 -0.315 1.00 0.00 C ATOM 183 C TYR A 14 9.954 -7.629 -0.003 1.00 0.00 C ATOM 184 O TYR A 14 9.182 -7.660 0.958 1.00 0.00 O ATOM 185 CB TYR A 14 12.060 -8.887 0.630 1.00 0.00 C ATOM 186 CG TYR A 14 12.941 -10.115 0.451 1.00 0.00 C ATOM 187 CD1 TYR A 14 12.516 -11.361 0.952 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.167 -10.016 -0.238 1.00 0.00 C ATOM 189 CE1 TYR A 14 13.316 -12.506 0.769 1.00 0.00 C ATOM 190 CE2 TYR A 14 14.966 -11.158 -0.429 1.00 0.00 C ATOM 191 CZ TYR A 14 14.543 -12.406 0.073 1.00 0.00 C ATOM 192 OH TYR A 14 15.314 -13.511 -0.121 1.00 0.00 O ATOM 0 H TYR A 14 12.315 -8.665 -1.804 1.00 0.00 H new ATOM 0 HA TYR A 14 10.221 -9.723 -0.161 1.00 0.00 H new ATOM 0 HB2 TYR A 14 12.663 -7.993 0.471 1.00 0.00 H new ATOM 0 HB3 TYR A 14 11.705 -8.853 1.660 1.00 0.00 H new ATOM 0 HD1 TYR A 14 11.575 -11.439 1.477 1.00 0.00 H new ATOM 0 HD2 TYR A 14 14.494 -9.060 -0.620 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.993 -13.459 1.160 1.00 0.00 H new ATOM 0 HE2 TYR A 14 15.903 -11.079 -0.960 1.00 0.00 H new ATOM 0 HH TYR A 14 16.121 -13.263 -0.618 1.00 0.00 H new ATOM 202 N GLN A 15 10.022 -6.575 -0.824 1.00 0.00 N ATOM 203 CA GLN A 15 9.095 -5.434 -0.805 1.00 0.00 C ATOM 204 C GLN A 15 7.948 -5.658 -1.803 1.00 0.00 C ATOM 205 O GLN A 15 6.791 -5.474 -1.436 1.00 0.00 O ATOM 206 CB GLN A 15 9.847 -4.129 -1.108 1.00 0.00 C ATOM 207 CG GLN A 15 10.972 -3.806 -0.104 1.00 0.00 C ATOM 208 CD GLN A 15 10.505 -3.575 1.339 1.00 0.00 C ATOM 209 OE1 GLN A 15 9.336 -3.361 1.638 1.00 0.00 O ATOM 210 NE2 GLN A 15 11.411 -3.585 2.295 1.00 0.00 N ATOM 0 H GLN A 15 10.743 -6.488 -1.540 1.00 0.00 H new ATOM 0 HA GLN A 15 8.662 -5.350 0.192 1.00 0.00 H new ATOM 0 HB2 GLN A 15 10.274 -4.192 -2.109 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.134 -3.304 -1.117 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.691 -4.625 -0.111 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.500 -2.916 -0.446 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.390 -3.761 2.068 1.00 0.00 H new ATOM 0 HE22 GLN A 15 11.134 -3.417 3.262 1.00 0.00 H new ATOM 219 N LEU A 16 8.246 -6.128 -3.018 1.00 0.00 N ATOM 220 CA LEU A 16 7.277 -6.368 -4.097 1.00 0.00 C ATOM 221 C LEU A 16 6.123 -7.309 -3.684 1.00 0.00 C ATOM 222 O LEU A 16 4.973 -7.040 -4.027 1.00 0.00 O ATOM 223 CB LEU A 16 8.045 -6.883 -5.325 1.00 0.00 C ATOM 224 CG LEU A 16 8.864 -5.806 -6.062 1.00 0.00 C ATOM 225 CD1 LEU A 16 9.880 -6.452 -7.005 1.00 0.00 C ATOM 226 CD2 LEU A 16 7.978 -4.914 -6.925 1.00 0.00 C ATOM 0 H LEU A 16 9.201 -6.361 -3.289 1.00 0.00 H new ATOM 0 HA LEU A 16 6.781 -5.428 -4.341 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.717 -7.681 -5.009 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.334 -7.323 -6.024 1.00 0.00 H new ATOM 0 HG LEU A 16 9.356 -5.217 -5.288 1.00 0.00 H new ATOM 0 HD11 LEU A 16 10.448 -5.674 -7.516 1.00 0.00 H new ATOM 0 HD12 LEU A 16 10.561 -7.081 -6.431 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.357 -7.062 -7.741 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.593 -4.168 -7.428 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.464 -5.522 -7.669 1.00 0.00 H new ATOM 0 HD23 LEU A 16 7.242 -4.413 -6.295 1.00 0.00 H new ATOM 238 N GLU A 17 6.370 -8.346 -2.873 1.00 0.00 N ATOM 239 CA GLU A 17 5.294 -9.222 -2.362 1.00 0.00 C ATOM 240 C GLU A 17 4.221 -8.504 -1.514 1.00 0.00 C ATOM 241 O GLU A 17 3.112 -9.024 -1.375 1.00 0.00 O ATOM 242 CB GLU A 17 5.870 -10.407 -1.567 1.00 0.00 C ATOM 243 CG GLU A 17 6.391 -11.517 -2.484 1.00 0.00 C ATOM 244 CD GLU A 17 6.306 -12.891 -1.793 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.201 -13.239 -0.986 1.00 0.00 O ATOM 246 OE2 GLU A 17 5.326 -13.636 -2.062 1.00 0.00 O ATOM 0 H GLU A 17 7.304 -8.603 -2.554 1.00 0.00 H new ATOM 0 HA GLU A 17 4.787 -9.580 -3.258 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.680 -10.055 -0.928 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.099 -10.811 -0.911 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.811 -11.534 -3.406 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.424 -11.309 -2.761 1.00 0.00 H new ATOM 253 N ASN A 18 4.490 -7.299 -0.998 1.00 0.00 N ATOM 254 CA ASN A 18 3.527 -6.513 -0.211 1.00 0.00 C ATOM 255 C ASN A 18 2.428 -5.850 -1.080 1.00 0.00 C ATOM 256 O ASN A 18 1.481 -5.284 -0.526 1.00 0.00 O ATOM 257 CB ASN A 18 4.281 -5.492 0.662 1.00 0.00 C ATOM 258 CG ASN A 18 5.176 -6.161 1.689 1.00 0.00 C ATOM 259 OD1 ASN A 18 4.756 -6.536 2.775 1.00 0.00 O ATOM 260 ND2 ASN A 18 6.430 -6.352 1.352 1.00 0.00 N ATOM 0 H ASN A 18 5.391 -6.836 -1.115 1.00 0.00 H new ATOM 0 HA ASN A 18 2.990 -7.200 0.442 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.884 -4.847 0.023 1.00 0.00 H new ATOM 0 HB3 ASN A 18 3.561 -4.852 1.173 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.067 -6.818 1.999 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.768 -6.035 0.443 1.00 0.00 H new ATOM 267 N TYR A 19 2.521 -5.942 -2.412 1.00 0.00 N ATOM 268 CA TYR A 19 1.542 -5.387 -3.362 1.00 0.00 C ATOM 269 C TYR A 19 0.784 -6.459 -4.170 1.00 0.00 C ATOM 270 O TYR A 19 0.019 -6.116 -5.072 1.00 0.00 O ATOM 271 CB TYR A 19 2.227 -4.357 -4.276 1.00 0.00 C ATOM 272 CG TYR A 19 3.078 -3.344 -3.540 1.00 0.00 C ATOM 273 CD1 TYR A 19 2.491 -2.209 -2.946 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.460 -3.573 -3.419 1.00 0.00 C ATOM 275 CE1 TYR A 19 3.274 -1.343 -2.162 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.249 -2.707 -2.635 1.00 0.00 C ATOM 277 CZ TYR A 19 4.649 -1.608 -1.985 1.00 0.00 C ATOM 278 OH TYR A 19 5.401 -0.803 -1.187 1.00 0.00 O ATOM 0 H TYR A 19 3.298 -6.416 -2.873 1.00 0.00 H new ATOM 0 HA TYR A 19 0.773 -4.887 -2.773 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.852 -4.885 -4.996 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.463 -3.828 -4.845 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.441 -2.004 -3.093 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.916 -4.411 -3.926 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.825 -0.478 -1.697 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.309 -2.884 -2.532 1.00 0.00 H new ATOM 0 HH TYR A 19 6.326 -1.127 -1.174 1.00 0.00 H new ATOM 288 N CYS A 20 0.975 -7.750 -3.860 1.00 0.00 N ATOM 289 CA CYS A 20 0.261 -8.845 -4.528 1.00 0.00 C ATOM 290 C CYS A 20 -1.217 -8.958 -4.095 1.00 0.00 C ATOM 291 O CYS A 20 -1.608 -8.512 -3.012 1.00 0.00 O ATOM 292 CB CYS A 20 0.989 -10.179 -4.340 1.00 0.00 C ATOM 293 SG CYS A 20 2.701 -10.202 -4.932 1.00 0.00 S ATOM 0 H CYS A 20 1.627 -8.062 -3.141 1.00 0.00 H new ATOM 0 HA CYS A 20 0.255 -8.599 -5.590 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.983 -10.434 -3.280 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.430 -10.958 -4.858 1.00 0.00 H new ATOM 383 N HIS B 5 15.844 0.427 -10.470 1.00 0.00 N ATOM 384 CA HIS B 5 14.838 1.504 -10.457 1.00 0.00 C ATOM 385 C HIS B 5 13.706 1.109 -11.421 1.00 0.00 C ATOM 386 O HIS B 5 13.663 1.501 -12.593 1.00 0.00 O ATOM 387 CB HIS B 5 15.450 2.858 -10.836 1.00 0.00 C ATOM 388 CG HIS B 5 16.139 3.541 -9.689 1.00 0.00 C ATOM 389 ND1 HIS B 5 15.681 4.649 -9.014 1.00 0.00 N ATOM 390 CD2 HIS B 5 17.328 3.181 -9.126 1.00 0.00 C ATOM 391 CE1 HIS B 5 16.592 4.974 -8.081 1.00 0.00 C ATOM 392 NE2 HIS B 5 17.615 4.099 -8.104 1.00 0.00 N ATOM 0 HA HIS B 5 14.443 1.623 -9.448 1.00 0.00 H new ATOM 0 HB2 HIS B 5 16.165 2.712 -11.645 1.00 0.00 H new ATOM 0 HB3 HIS B 5 14.664 3.510 -11.219 1.00 0.00 H new ATOM 0 HD1 HIS B 5 14.804 5.138 -9.191 1.00 0.00 H new ATOM 0 HD2 HIS B 5 17.940 2.339 -9.415 1.00 0.00 H new ATOM 0 HE1 HIS B 5 16.515 5.816 -7.409 1.00 0.00 H new ATOM 400 N LEU B 6 12.823 0.250 -10.928 1.00 0.00 N ATOM 401 CA LEU B 6 11.682 -0.317 -11.631 1.00 0.00 C ATOM 402 C LEU B 6 10.563 0.732 -11.736 1.00 0.00 C ATOM 403 O LEU B 6 9.779 0.912 -10.803 1.00 0.00 O ATOM 404 CB LEU B 6 11.238 -1.581 -10.871 1.00 0.00 C ATOM 405 CG LEU B 6 12.291 -2.703 -10.768 1.00 0.00 C ATOM 406 CD1 LEU B 6 11.816 -3.748 -9.765 1.00 0.00 C ATOM 407 CD2 LEU B 6 12.544 -3.382 -12.113 1.00 0.00 C ATOM 0 H LEU B 6 12.889 -0.089 -9.968 1.00 0.00 H new ATOM 0 HA LEU B 6 11.943 -0.599 -12.651 1.00 0.00 H new ATOM 0 HB2 LEU B 6 10.942 -1.291 -9.863 1.00 0.00 H new ATOM 0 HB3 LEU B 6 10.351 -1.984 -11.360 1.00 0.00 H new ATOM 0 HG LEU B 6 13.227 -2.249 -10.442 1.00 0.00 H new ATOM 0 HD11 LEU B 6 12.558 -4.543 -9.689 1.00 0.00 H new ATOM 0 HD12 LEU B 6 11.683 -3.281 -8.789 1.00 0.00 H new ATOM 0 HD13 LEU B 6 10.867 -4.168 -10.099 1.00 0.00 H new ATOM 0 HD21 LEU B 6 13.293 -4.165 -11.990 1.00 0.00 H new ATOM 0 HD22 LEU B 6 11.616 -3.821 -12.479 1.00 0.00 H new ATOM 0 HD23 LEU B 6 12.904 -2.645 -12.831 1.00 0.00 H new ATOM 419 N CYS B 7 10.489 1.428 -12.872 1.00 0.00 N ATOM 420 CA CYS B 7 9.454 2.415 -13.194 1.00 0.00 C ATOM 421 C CYS B 7 8.469 1.889 -14.251 1.00 0.00 C ATOM 422 O CYS B 7 8.878 1.243 -15.219 1.00 0.00 O ATOM 423 CB CYS B 7 10.125 3.709 -13.676 1.00 0.00 C ATOM 424 SG CYS B 7 11.154 4.579 -12.465 1.00 0.00 S ATOM 0 H CYS B 7 11.173 1.317 -13.621 1.00 0.00 H new ATOM 0 HA CYS B 7 8.875 2.614 -12.292 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.743 3.472 -14.542 1.00 0.00 H new ATOM 0 HB3 CYS B 7 9.347 4.392 -14.017 1.00 0.00 H new ATOM 429 N GLY B 8 7.176 2.202 -14.100 1.00 0.00 N ATOM 430 CA GLY B 8 6.143 1.947 -15.118 1.00 0.00 C ATOM 431 C GLY B 8 6.065 0.484 -15.565 1.00 0.00 C ATOM 432 O GLY B 8 5.737 -0.402 -14.773 1.00 0.00 O ATOM 0 H GLY B 8 6.811 2.645 -13.257 1.00 0.00 H new ATOM 0 HA2 GLY B 8 5.173 2.249 -14.722 1.00 0.00 H new ATOM 0 HA3 GLY B 8 6.341 2.573 -15.988 1.00 0.00 H new ATOM 436 N SER B 9 6.411 0.213 -16.828 1.00 0.00 N ATOM 437 CA SER B 9 6.443 -1.141 -17.407 1.00 0.00 C ATOM 438 C SER B 9 7.399 -2.085 -16.665 1.00 0.00 C ATOM 439 O SER B 9 7.092 -3.268 -16.515 1.00 0.00 O ATOM 440 CB SER B 9 6.872 -1.073 -18.877 1.00 0.00 C ATOM 441 OG SER B 9 6.058 -0.164 -19.606 1.00 0.00 O ATOM 0 H SER B 9 6.682 0.939 -17.491 1.00 0.00 H new ATOM 0 HA SER B 9 5.433 -1.540 -17.312 1.00 0.00 H new ATOM 0 HB2 SER B 9 7.915 -0.763 -18.941 1.00 0.00 H new ATOM 0 HB3 SER B 9 6.806 -2.065 -19.325 1.00 0.00 H new ATOM 0 HG SER B 9 6.353 -0.138 -20.540 1.00 0.00 H new ATOM 447 N HIS B 10 8.526 -1.574 -16.151 1.00 0.00 N ATOM 448 CA HIS B 10 9.465 -2.364 -15.348 1.00 0.00 C ATOM 449 C HIS B 10 8.851 -2.736 -13.990 1.00 0.00 C ATOM 450 O HIS B 10 9.024 -3.860 -13.521 1.00 0.00 O ATOM 451 CB HIS B 10 10.774 -1.587 -15.116 1.00 0.00 C ATOM 452 CG HIS B 10 11.641 -1.365 -16.333 1.00 0.00 C ATOM 453 ND1 HIS B 10 12.962 -1.739 -16.461 1.00 0.00 N ATOM 454 CD2 HIS B 10 11.317 -0.660 -17.461 1.00 0.00 C ATOM 455 CE1 HIS B 10 13.412 -1.301 -17.650 1.00 0.00 C ATOM 456 NE2 HIS B 10 12.439 -0.637 -18.303 1.00 0.00 N ATOM 0 H HIS B 10 8.811 -0.603 -16.281 1.00 0.00 H new ATOM 0 HA HIS B 10 9.681 -3.277 -15.903 1.00 0.00 H new ATOM 0 HB2 HIS B 10 10.525 -0.615 -14.691 1.00 0.00 H new ATOM 0 HB3 HIS B 10 11.362 -2.121 -14.369 1.00 0.00 H new ATOM 0 HD2 HIS B 10 10.362 -0.200 -17.667 1.00 0.00 H new ATOM 0 HE1 HIS B 10 14.411 -1.459 -18.028 1.00 0.00 H new ATOM 0 HE2 HIS B 10 12.505 -0.204 -19.224 1.00 0.00 H new ATOM 464 N LEU B 11 8.103 -1.806 -13.381 1.00 0.00 N ATOM 465 CA LEU B 11 7.440 -2.008 -12.088 1.00 0.00 C ATOM 466 C LEU B 11 6.398 -3.120 -12.179 1.00 0.00 C ATOM 467 O LEU B 11 6.438 -4.048 -11.373 1.00 0.00 O ATOM 468 CB LEU B 11 6.844 -0.672 -11.608 1.00 0.00 C ATOM 469 CG LEU B 11 6.333 -0.685 -10.154 1.00 0.00 C ATOM 470 CD1 LEU B 11 6.420 0.724 -9.561 1.00 0.00 C ATOM 471 CD2 LEU B 11 4.872 -1.138 -10.058 1.00 0.00 C ATOM 0 H LEU B 11 7.940 -0.881 -13.779 1.00 0.00 H new ATOM 0 HA LEU B 11 8.169 -2.335 -11.346 1.00 0.00 H new ATOM 0 HB2 LEU B 11 7.602 0.105 -11.706 1.00 0.00 H new ATOM 0 HB3 LEU B 11 6.020 -0.399 -12.267 1.00 0.00 H new ATOM 0 HG LEU B 11 6.960 -1.388 -9.606 1.00 0.00 H new ATOM 0 HD11 LEU B 11 6.058 0.709 -8.533 1.00 0.00 H new ATOM 0 HD12 LEU B 11 7.456 1.062 -9.576 1.00 0.00 H new ATOM 0 HD13 LEU B 11 5.808 1.406 -10.152 1.00 0.00 H new ATOM 0 HD21 LEU B 11 4.557 -1.131 -9.015 1.00 0.00 H new ATOM 0 HD22 LEU B 11 4.242 -0.459 -10.632 1.00 0.00 H new ATOM 0 HD23 LEU B 11 4.777 -2.147 -10.459 1.00 0.00 H new ATOM 483 N VAL B 12 5.506 -3.071 -13.171 1.00 0.00 N ATOM 484 CA VAL B 12 4.431 -4.067 -13.296 1.00 0.00 C ATOM 485 C VAL B 12 4.951 -5.436 -13.722 1.00 0.00 C ATOM 486 O VAL B 12 4.470 -6.444 -13.215 1.00 0.00 O ATOM 487 CB VAL B 12 3.285 -3.604 -14.209 1.00 0.00 C ATOM 488 CG1 VAL B 12 2.577 -2.389 -13.598 1.00 0.00 C ATOM 489 CG2 VAL B 12 3.701 -3.270 -15.643 1.00 0.00 C ATOM 0 H VAL B 12 5.504 -2.356 -13.899 1.00 0.00 H new ATOM 0 HA VAL B 12 4.016 -4.170 -12.293 1.00 0.00 H new ATOM 0 HB VAL B 12 2.614 -4.460 -14.276 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.767 -2.071 -14.255 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.169 -2.658 -12.623 1.00 0.00 H new ATOM 0 HG13 VAL B 12 3.290 -1.573 -13.481 1.00 0.00 H new ATOM 0 HG21 VAL B 12 2.826 -2.953 -16.211 1.00 0.00 H new ATOM 0 HG22 VAL B 12 4.436 -2.466 -15.630 1.00 0.00 H new ATOM 0 HG23 VAL B 12 4.137 -4.153 -16.110 1.00 0.00 H new ATOM 499 N GLU B 13 5.970 -5.496 -14.585 1.00 0.00 N ATOM 500 CA GLU B 13 6.593 -6.756 -14.998 1.00 0.00 C ATOM 501 C GLU B 13 7.299 -7.443 -13.819 1.00 0.00 C ATOM 502 O GLU B 13 7.102 -8.639 -13.596 1.00 0.00 O ATOM 503 CB GLU B 13 7.555 -6.499 -16.168 1.00 0.00 C ATOM 504 CG GLU B 13 8.154 -7.798 -16.727 1.00 0.00 C ATOM 505 CD GLU B 13 8.990 -7.516 -17.987 1.00 0.00 C ATOM 506 OE1 GLU B 13 10.208 -7.236 -17.860 1.00 0.00 O ATOM 507 OE2 GLU B 13 8.440 -7.579 -19.113 1.00 0.00 O ATOM 0 H GLU B 13 6.386 -4.671 -15.017 1.00 0.00 H new ATOM 0 HA GLU B 13 5.815 -7.440 -15.337 1.00 0.00 H new ATOM 0 HB2 GLU B 13 7.025 -5.975 -16.963 1.00 0.00 H new ATOM 0 HB3 GLU B 13 8.360 -5.844 -15.836 1.00 0.00 H new ATOM 0 HG2 GLU B 13 8.778 -8.271 -15.969 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.354 -8.500 -16.965 1.00 0.00 H new ATOM 514 N ALA B 14 8.062 -6.694 -13.018 1.00 0.00 N ATOM 515 CA ALA B 14 8.763 -7.219 -11.850 1.00 0.00 C ATOM 516 C ALA B 14 7.806 -7.601 -10.709 1.00 0.00 C ATOM 517 O ALA B 14 7.961 -8.665 -10.107 1.00 0.00 O ATOM 518 CB ALA B 14 9.755 -6.158 -11.392 1.00 0.00 C ATOM 0 H ALA B 14 8.210 -5.696 -13.167 1.00 0.00 H new ATOM 0 HA ALA B 14 9.277 -8.139 -12.127 1.00 0.00 H new ATOM 0 HB1 ALA B 14 10.297 -6.520 -10.518 1.00 0.00 H new ATOM 0 HB2 ALA B 14 10.461 -5.949 -12.196 1.00 0.00 H new ATOM 0 HB3 ALA B 14 9.218 -5.245 -11.134 1.00 0.00 H new ATOM 524 N LEU B 15 6.788 -6.778 -10.434 1.00 0.00 N ATOM 525 CA LEU B 15 5.771 -7.081 -9.436 1.00 0.00 C ATOM 526 C LEU B 15 4.952 -8.315 -9.853 1.00 0.00 C ATOM 527 O LEU B 15 4.761 -9.206 -9.033 1.00 0.00 O ATOM 528 CB LEU B 15 4.943 -5.799 -9.195 1.00 0.00 C ATOM 529 CG LEU B 15 3.724 -5.957 -8.291 1.00 0.00 C ATOM 530 CD1 LEU B 15 4.082 -6.511 -6.917 1.00 0.00 C ATOM 531 CD2 LEU B 15 3.068 -4.590 -8.098 1.00 0.00 C ATOM 0 H LEU B 15 6.651 -5.882 -10.902 1.00 0.00 H new ATOM 0 HA LEU B 15 6.213 -7.363 -8.480 1.00 0.00 H new ATOM 0 HB2 LEU B 15 5.597 -5.042 -8.762 1.00 0.00 H new ATOM 0 HB3 LEU B 15 4.609 -5.418 -10.160 1.00 0.00 H new ATOM 0 HG LEU B 15 3.051 -6.664 -8.776 1.00 0.00 H new ATOM 0 HD11 LEU B 15 3.178 -6.603 -6.315 1.00 0.00 H new ATOM 0 HD12 LEU B 15 4.545 -7.492 -7.029 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.780 -5.835 -6.423 1.00 0.00 H new ATOM 0 HD21 LEU B 15 2.195 -4.693 -7.453 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.781 -3.906 -7.638 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.759 -4.195 -9.066 1.00 0.00 H new ATOM 543 N TYR B 16 4.579 -8.466 -11.126 1.00 0.00 N ATOM 544 CA TYR B 16 3.892 -9.661 -11.635 1.00 0.00 C ATOM 545 C TYR B 16 4.776 -10.916 -11.597 1.00 0.00 C ATOM 546 O TYR B 16 4.290 -11.992 -11.243 1.00 0.00 O ATOM 547 CB TYR B 16 3.382 -9.388 -13.054 1.00 0.00 C ATOM 548 CG TYR B 16 2.454 -10.465 -13.586 1.00 0.00 C ATOM 549 CD1 TYR B 16 1.075 -10.399 -13.302 1.00 0.00 C ATOM 550 CD2 TYR B 16 2.958 -11.532 -14.359 1.00 0.00 C ATOM 551 CE1 TYR B 16 0.197 -11.388 -13.787 1.00 0.00 C ATOM 552 CE2 TYR B 16 2.085 -12.526 -14.838 1.00 0.00 C ATOM 553 CZ TYR B 16 0.703 -12.458 -14.558 1.00 0.00 C ATOM 554 OH TYR B 16 -0.138 -13.413 -15.039 1.00 0.00 O ATOM 0 H TYR B 16 4.746 -7.758 -11.841 1.00 0.00 H new ATOM 0 HA TYR B 16 3.049 -9.868 -10.976 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.859 -8.432 -13.065 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.235 -9.292 -13.725 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.689 -9.584 -12.708 1.00 0.00 H new ATOM 0 HD2 TYR B 16 4.013 -11.586 -14.583 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.859 -11.328 -13.570 1.00 0.00 H new ATOM 0 HE2 TYR B 16 2.474 -13.346 -15.423 1.00 0.00 H new ATOM 0 HH TYR B 16 0.375 -14.074 -15.549 1.00 0.00 H new ATOM 564 N LEU B 17 6.079 -10.789 -11.881 1.00 0.00 N ATOM 565 CA LEU B 17 7.051 -11.882 -11.756 1.00 0.00 C ATOM 566 C LEU B 17 7.215 -12.349 -10.299 1.00 0.00 C ATOM 567 O LEU B 17 7.330 -13.551 -10.050 1.00 0.00 O ATOM 568 CB LEU B 17 8.389 -11.404 -12.351 1.00 0.00 C ATOM 569 CG LEU B 17 9.545 -12.420 -12.304 1.00 0.00 C ATOM 570 CD1 LEU B 17 9.244 -13.682 -13.111 1.00 0.00 C ATOM 571 CD2 LEU B 17 10.813 -11.778 -12.872 1.00 0.00 C ATOM 0 H LEU B 17 6.492 -9.915 -12.207 1.00 0.00 H new ATOM 0 HA LEU B 17 6.689 -12.751 -12.306 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.222 -11.120 -13.390 1.00 0.00 H new ATOM 0 HB3 LEU B 17 8.700 -10.504 -11.821 1.00 0.00 H new ATOM 0 HG LEU B 17 9.679 -12.704 -11.260 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.090 -14.366 -13.046 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.354 -14.167 -12.710 1.00 0.00 H new ATOM 0 HD13 LEU B 17 9.073 -13.415 -14.154 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.631 -12.497 -12.839 1.00 0.00 H new ATOM 0 HD22 LEU B 17 10.637 -11.476 -13.904 1.00 0.00 H new ATOM 0 HD23 LEU B 17 11.075 -10.903 -12.278 1.00 0.00 H new ATOM 583 N VAL B 18 7.168 -11.424 -9.332 1.00 0.00 N ATOM 584 CA VAL B 18 7.283 -11.725 -7.891 1.00 0.00 C ATOM 585 C VAL B 18 5.959 -12.249 -7.314 1.00 0.00 C ATOM 586 O VAL B 18 5.958 -13.178 -6.505 1.00 0.00 O ATOM 587 CB VAL B 18 7.826 -10.495 -7.135 1.00 0.00 C ATOM 588 CG1 VAL B 18 7.723 -10.656 -5.619 1.00 0.00 C ATOM 589 CG2 VAL B 18 9.306 -10.285 -7.484 1.00 0.00 C ATOM 0 H VAL B 18 7.047 -10.430 -9.527 1.00 0.00 H new ATOM 0 HA VAL B 18 8.002 -12.533 -7.756 1.00 0.00 H new ATOM 0 HB VAL B 18 7.220 -9.642 -7.441 1.00 0.00 H new ATOM 0 HG11 VAL B 18 8.118 -9.765 -5.131 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.679 -10.792 -5.338 1.00 0.00 H new ATOM 0 HG13 VAL B 18 8.299 -11.527 -5.306 1.00 0.00 H new ATOM 0 HG21 VAL B 18 9.686 -9.415 -6.948 1.00 0.00 H new ATOM 0 HG22 VAL B 18 9.877 -11.167 -7.195 1.00 0.00 H new ATOM 0 HG23 VAL B 18 9.407 -10.123 -8.557 1.00 0.00 H new ATOM 599 N CYS B 19 4.817 -11.739 -7.787 1.00 0.00 N ATOM 600 CA CYS B 19 3.505 -12.298 -7.480 1.00 0.00 C ATOM 601 C CYS B 19 3.273 -13.643 -8.193 1.00 0.00 C ATOM 602 O CYS B 19 2.426 -14.414 -7.761 1.00 0.00 O ATOM 603 CB CYS B 19 2.413 -11.271 -7.806 1.00 0.00 C ATOM 604 SG CYS B 19 2.557 -9.705 -6.900 1.00 0.00 S ATOM 0 H CYS B 19 4.781 -10.922 -8.397 1.00 0.00 H new ATOM 0 HA CYS B 19 3.461 -12.514 -6.413 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.437 -11.061 -8.875 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.440 -11.713 -7.590 1.00 0.00 H new ATOM 609 N GLY B 20 4.038 -13.971 -9.239 1.00 0.00 N ATOM 610 CA GLY B 20 4.068 -15.285 -9.882 1.00 0.00 C ATOM 611 C GLY B 20 2.690 -15.762 -10.354 1.00 0.00 C ATOM 612 O GLY B 20 2.218 -16.825 -9.952 1.00 0.00 O ATOM 0 H GLY B 20 4.675 -13.304 -9.675 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.744 -15.248 -10.736 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.477 -16.014 -9.183 1.00 0.00 H new ATOM 616 N GLU B 21 2.026 -14.938 -11.167 1.00 0.00 N ATOM 617 CA GLU B 21 0.656 -15.135 -11.677 1.00 0.00 C ATOM 618 C GLU B 21 -0.477 -15.078 -10.622 1.00 0.00 C ATOM 619 O GLU B 21 -1.640 -15.292 -10.973 1.00 0.00 O ATOM 620 CB GLU B 21 0.554 -16.373 -12.597 1.00 0.00 C ATOM 621 CG GLU B 21 1.626 -16.440 -13.696 1.00 0.00 C ATOM 622 CD GLU B 21 1.410 -17.668 -14.599 1.00 0.00 C ATOM 623 OE1 GLU B 21 1.909 -18.774 -14.262 1.00 0.00 O ATOM 624 OE2 GLU B 21 0.746 -17.545 -15.657 1.00 0.00 O ATOM 0 H GLU B 21 2.444 -14.072 -11.507 1.00 0.00 H new ATOM 0 HA GLU B 21 0.471 -14.249 -12.284 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.623 -17.272 -11.984 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -0.430 -16.382 -13.066 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.594 -15.531 -14.297 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.616 -16.487 -13.242 1.00 0.00 H new ATOM 631 N ARG B 22 -0.198 -14.711 -9.355 1.00 0.00 N ATOM 632 CA ARG B 22 -1.253 -14.414 -8.352 1.00 0.00 C ATOM 633 C ARG B 22 -2.039 -13.132 -8.676 1.00 0.00 C ATOM 634 O ARG B 22 -3.178 -12.983 -8.235 1.00 0.00 O ATOM 635 CB ARG B 22 -0.653 -14.299 -6.932 1.00 0.00 C ATOM 636 CG ARG B 22 -0.207 -15.653 -6.348 1.00 0.00 C ATOM 637 CD ARG B 22 0.469 -15.504 -4.974 1.00 0.00 C ATOM 638 NE ARG B 22 1.857 -15.005 -5.089 1.00 0.00 N ATOM 639 CZ ARG B 22 2.687 -14.668 -4.115 1.00 0.00 C ATOM 640 NH1 ARG B 22 2.341 -14.689 -2.860 1.00 0.00 N ATOM 641 NH2 ARG B 22 3.906 -14.295 -4.364 1.00 0.00 N ATOM 0 H ARG B 22 0.752 -14.612 -8.996 1.00 0.00 H new ATOM 0 HA ARG B 22 -1.949 -15.252 -8.391 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.202 -13.624 -6.960 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -1.392 -13.850 -6.268 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -1.073 -16.309 -6.255 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.484 -16.134 -7.040 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.112 -14.819 -4.357 1.00 0.00 H new ATOM 0 HD3 ARG B 22 0.472 -16.468 -4.465 1.00 0.00 H new ATOM 0 HE ARG B 22 2.219 -14.909 -6.038 1.00 0.00 H new ATOM 0 HH11 ARG B 22 1.398 -14.973 -2.596 1.00 0.00 H new ATOM 0 HH12 ARG B 22 3.013 -14.421 -2.141 1.00 0.00 H new ATOM 0 HH21 ARG B 22 4.241 -14.257 -5.327 1.00 0.00 H new ATOM 0 HH22 ARG B 22 4.528 -14.040 -3.597 1.00 0.00 H new ATOM 655 N GLY B 23 -1.436 -12.221 -9.444 1.00 0.00 N ATOM 656 CA GLY B 23 -1.927 -10.857 -9.685 1.00 0.00 C ATOM 657 C GLY B 23 -1.466 -9.866 -8.608 1.00 0.00 C ATOM 658 O GLY B 23 -0.927 -10.268 -7.574 1.00 0.00 O ATOM 0 H GLY B 23 -0.563 -12.417 -9.933 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -1.579 -10.516 -10.660 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.016 -10.868 -9.721 1.00 0.00 H new ATOM 662 N PHE B 24 -1.659 -8.568 -8.853 1.00 0.00 N ATOM 663 CA PHE B 24 -1.208 -7.498 -7.954 1.00 0.00 C ATOM 664 C PHE B 24 -2.249 -6.390 -7.694 1.00 0.00 C ATOM 665 O PHE B 24 -2.893 -6.412 -6.643 1.00 0.00 O ATOM 666 CB PHE B 24 0.184 -6.989 -8.384 1.00 0.00 C ATOM 667 CG PHE B 24 0.301 -6.384 -9.771 1.00 0.00 C ATOM 668 CD1 PHE B 24 0.498 -7.208 -10.894 1.00 0.00 C ATOM 669 CD2 PHE B 24 0.232 -4.990 -9.938 1.00 0.00 C ATOM 670 CE1 PHE B 24 0.562 -6.636 -12.178 1.00 0.00 C ATOM 671 CE2 PHE B 24 0.292 -4.420 -11.221 1.00 0.00 C ATOM 672 CZ PHE B 24 0.442 -5.246 -12.343 1.00 0.00 C ATOM 0 H PHE B 24 -2.136 -8.225 -9.687 1.00 0.00 H new ATOM 0 HA PHE B 24 -1.098 -7.937 -6.962 1.00 0.00 H new ATOM 0 HB2 PHE B 24 0.509 -6.241 -7.660 1.00 0.00 H new ATOM 0 HB3 PHE B 24 0.884 -7.822 -8.318 1.00 0.00 H new ATOM 0 HD1 PHE B 24 0.600 -8.276 -10.771 1.00 0.00 H new ATOM 0 HD2 PHE B 24 0.132 -4.352 -9.073 1.00 0.00 H new ATOM 0 HE1 PHE B 24 0.704 -7.269 -13.041 1.00 0.00 H new ATOM 0 HE2 PHE B 24 0.223 -3.349 -11.342 1.00 0.00 H new ATOM 0 HZ PHE B 24 0.465 -4.815 -13.333 1.00 0.00 H new