USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 311 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= -0.434 K(o=-0.43,f=-3.5!) USER MOD Single : A 8 THR OG1 : rot -48:sc= 0.076 USER MOD Single : A 9 SER OG : rot -27:sc= 0.172 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= -0.7! C(o=-0.7!,f=-0.66!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= -2.13! USER MOD Single : B 4 GLN : amide:sc= -0.212 X(o=-0.21,f=-0.59) USER MOD Single : B 5 HIS : no HD1:sc= -0.669 K(o=-0.67,f=-1.3) USER MOD Single : B 9 SER OG : rot 32:sc= 0.646 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0.0398 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.000 5.166 1.103 1.00 0.00 N ATOM 11 CA ILE A 2 -4.655 4.685 0.679 1.00 0.00 C ATOM 12 C ILE A 2 -4.369 5.152 -0.749 1.00 0.00 C ATOM 13 O ILE A 2 -3.321 5.691 -1.037 1.00 0.00 O ATOM 14 CB ILE A 2 -4.619 3.160 0.726 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.282 2.667 0.164 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.766 2.602 -0.114 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.356 1.161 -0.100 1.00 0.00 C ATOM 0 HA ILE A 2 -3.900 5.090 1.353 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.726 2.821 1.756 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.047 3.197 -0.759 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.479 2.883 0.868 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.743 1.513 -0.083 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.716 2.957 0.286 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.658 2.938 -1.145 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.403 0.814 -0.500 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.570 0.638 0.832 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.148 0.956 -0.821 1.00 0.00 H new ATOM 29 N VAL A 3 -5.292 4.944 -1.647 1.00 0.00 N ATOM 30 CA VAL A 3 -5.066 5.372 -3.055 1.00 0.00 C ATOM 31 C VAL A 3 -4.739 6.863 -3.090 1.00 0.00 C ATOM 32 O VAL A 3 -3.980 7.321 -3.920 1.00 0.00 O ATOM 33 CB VAL A 3 -6.323 5.101 -3.884 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.164 5.729 -5.270 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.518 3.589 -4.027 1.00 0.00 C ATOM 0 H VAL A 3 -6.191 4.497 -1.467 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.232 4.809 -3.474 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.190 5.535 -3.387 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.059 5.536 -5.862 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.021 6.805 -5.168 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.298 5.294 -5.770 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.413 3.392 -4.617 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.651 3.156 -4.526 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.629 3.141 -3.039 1.00 0.00 H new ATOM 45 N GLU A 4 -5.305 7.626 -2.196 1.00 0.00 N ATOM 46 CA GLU A 4 -5.020 9.083 -2.182 1.00 0.00 C ATOM 47 C GLU A 4 -3.583 9.312 -1.702 1.00 0.00 C ATOM 48 O GLU A 4 -2.726 9.721 -2.455 1.00 0.00 O ATOM 49 CB GLU A 4 -5.996 9.785 -1.233 1.00 0.00 C ATOM 50 CG GLU A 4 -7.035 10.554 -2.050 1.00 0.00 C ATOM 51 CD GLU A 4 -8.059 9.577 -2.631 1.00 0.00 C ATOM 52 OE1 GLU A 4 -7.859 8.381 -2.482 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.024 10.039 -3.217 1.00 0.00 O ATOM 0 H GLU A 4 -5.951 7.302 -1.477 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.138 9.489 -3.186 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.489 9.053 -0.594 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.455 10.467 -0.577 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.536 11.289 -1.420 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.546 11.104 -2.854 1.00 0.00 H new ATOM 60 N GLN A 5 -3.318 9.048 -0.454 1.00 0.00 N ATOM 61 CA GLN A 5 -1.939 9.250 0.076 1.00 0.00 C ATOM 62 C GLN A 5 -0.922 8.574 -0.849 1.00 0.00 C ATOM 63 O GLN A 5 0.238 8.938 -0.879 1.00 0.00 O ATOM 64 CB GLN A 5 -1.839 8.641 1.475 1.00 0.00 C ATOM 65 CG GLN A 5 -2.830 9.341 2.408 1.00 0.00 C ATOM 66 CD GLN A 5 -2.090 9.868 3.640 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.938 9.545 3.854 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.706 10.669 4.464 1.00 0.00 N ATOM 0 H GLN A 5 -3.997 8.701 0.224 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.725 10.318 0.125 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.053 7.573 1.435 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.824 8.748 1.858 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.319 10.163 1.885 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.613 8.646 2.711 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.673 10.940 4.285 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.221 11.024 5.288 1.00 0.00 H new ATOM 77 N CYS A 6 -1.341 7.594 -1.604 1.00 0.00 N ATOM 78 CA CYS A 6 -0.393 6.905 -2.522 1.00 0.00 C ATOM 79 C CYS A 6 -0.409 7.600 -3.881 1.00 0.00 C ATOM 80 O CYS A 6 0.621 7.920 -4.438 1.00 0.00 O ATOM 81 CB CYS A 6 -0.812 5.441 -2.689 1.00 0.00 C ATOM 82 SG CYS A 6 -0.803 4.616 -1.074 1.00 0.00 S ATOM 0 H CYS A 6 -2.298 7.242 -1.624 1.00 0.00 H new ATOM 0 HA CYS A 6 0.613 6.946 -2.104 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.807 5.385 -3.131 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.131 4.933 -3.372 1.00 0.00 H new ATOM 87 N CYS A 7 -1.572 7.827 -4.426 1.00 0.00 N ATOM 88 CA CYS A 7 -1.651 8.490 -5.752 1.00 0.00 C ATOM 89 C CYS A 7 -1.529 10.010 -5.590 1.00 0.00 C ATOM 90 O CYS A 7 -0.785 10.658 -6.301 1.00 0.00 O ATOM 91 CB CYS A 7 -2.992 8.149 -6.405 1.00 0.00 C ATOM 92 SG CYS A 7 -3.186 9.121 -7.922 1.00 0.00 S ATOM 0 H CYS A 7 -2.469 7.581 -4.008 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.834 8.136 -6.381 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.037 7.084 -6.634 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.809 8.362 -5.716 1.00 0.00 H new ATOM 97 N THR A 8 -2.250 10.586 -4.666 1.00 0.00 N ATOM 98 CA THR A 8 -2.168 12.065 -4.473 1.00 0.00 C ATOM 99 C THR A 8 -0.870 12.421 -3.741 1.00 0.00 C ATOM 100 O THR A 8 -0.608 13.570 -3.444 1.00 0.00 O ATOM 101 CB THR A 8 -3.378 12.544 -3.657 1.00 0.00 C ATOM 102 OG1 THR A 8 -3.541 13.945 -3.844 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.168 12.251 -2.167 1.00 0.00 C ATOM 0 H THR A 8 -2.890 10.100 -4.038 1.00 0.00 H new ATOM 0 HA THR A 8 -2.173 12.558 -5.445 1.00 0.00 H new ATOM 0 HB THR A 8 -4.268 12.015 -3.997 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.678 14.393 -3.726 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.034 12.596 -1.603 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.044 11.178 -2.021 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.276 12.770 -1.816 1.00 0.00 H new ATOM 111 N SER A 9 -0.055 11.446 -3.448 1.00 0.00 N ATOM 112 CA SER A 9 1.222 11.723 -2.740 1.00 0.00 C ATOM 113 C SER A 9 2.137 10.502 -2.868 1.00 0.00 C ATOM 114 O SER A 9 2.222 9.891 -3.915 1.00 0.00 O ATOM 115 CB SER A 9 0.932 12.011 -1.265 1.00 0.00 C ATOM 116 OG SER A 9 -0.004 13.075 -1.170 1.00 0.00 O ATOM 0 H SER A 9 -0.221 10.465 -3.671 1.00 0.00 H new ATOM 0 HA SER A 9 1.714 12.590 -3.180 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.537 11.119 -0.779 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.854 12.275 -0.746 1.00 0.00 H new ATOM 0 HG SER A 9 0.070 13.647 -1.962 1.00 0.00 H new ATOM 122 N ILE A 10 2.822 10.133 -1.820 1.00 0.00 N ATOM 123 CA ILE A 10 3.722 8.948 -1.906 1.00 0.00 C ATOM 124 C ILE A 10 3.302 7.910 -0.862 1.00 0.00 C ATOM 125 O ILE A 10 2.593 8.213 0.077 1.00 0.00 O ATOM 126 CB ILE A 10 5.161 9.387 -1.641 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.612 10.334 -2.760 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.073 8.158 -1.596 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.963 9.528 -4.011 1.00 0.00 C ATOM 0 H ILE A 10 2.798 10.598 -0.912 1.00 0.00 H new ATOM 0 HA ILE A 10 3.652 8.508 -2.901 1.00 0.00 H new ATOM 0 HB ILE A 10 5.218 9.905 -0.684 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.820 11.047 -2.986 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.477 10.911 -2.434 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.099 8.473 -1.407 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.745 7.491 -0.799 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.025 7.634 -2.550 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.283 10.206 -4.803 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.770 8.832 -3.781 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.087 8.971 -4.342 1.00 0.00 H new ATOM 141 N CYS A 11 3.732 6.689 -1.022 1.00 0.00 N ATOM 142 CA CYS A 11 3.356 5.636 -0.036 1.00 0.00 C ATOM 143 C CYS A 11 4.545 4.700 0.189 1.00 0.00 C ATOM 144 O CYS A 11 5.214 4.298 -0.741 1.00 0.00 O ATOM 145 CB CYS A 11 2.171 4.832 -0.577 1.00 0.00 C ATOM 146 SG CYS A 11 0.622 5.583 -0.019 1.00 0.00 S ATOM 0 H CYS A 11 4.325 6.375 -1.790 1.00 0.00 H new ATOM 0 HA CYS A 11 3.078 6.105 0.908 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.203 4.807 -1.666 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.231 3.800 -0.232 1.00 0.00 H new ATOM 151 N SER A 12 4.813 4.352 1.416 1.00 0.00 N ATOM 152 CA SER A 12 5.956 3.439 1.698 1.00 0.00 C ATOM 153 C SER A 12 5.490 1.991 1.597 1.00 0.00 C ATOM 154 O SER A 12 4.396 1.649 2.004 1.00 0.00 O ATOM 155 CB SER A 12 6.492 3.711 3.105 1.00 0.00 C ATOM 156 OG SER A 12 5.473 3.430 4.057 1.00 0.00 O ATOM 0 H SER A 12 4.290 4.660 2.236 1.00 0.00 H new ATOM 0 HA SER A 12 6.748 3.614 0.970 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.368 3.092 3.299 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.810 4.750 3.191 1.00 0.00 H new ATOM 0 HG SER A 12 5.813 3.601 4.960 1.00 0.00 H new ATOM 162 N LEU A 13 6.308 1.134 1.052 1.00 0.00 N ATOM 163 CA LEU A 13 5.909 -0.292 0.919 1.00 0.00 C ATOM 164 C LEU A 13 5.459 -0.821 2.282 1.00 0.00 C ATOM 165 O LEU A 13 4.725 -1.785 2.374 1.00 0.00 O ATOM 166 CB LEU A 13 7.097 -1.113 0.418 1.00 0.00 C ATOM 167 CG LEU A 13 8.296 -0.895 1.343 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.369 -2.033 2.362 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.582 -0.873 0.511 1.00 0.00 C ATOM 0 H LEU A 13 7.235 1.361 0.693 1.00 0.00 H new ATOM 0 HA LEU A 13 5.088 -0.375 0.206 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.835 -2.171 0.388 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.352 -0.819 -0.600 1.00 0.00 H new ATOM 0 HG LEU A 13 8.183 0.054 1.867 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.223 -1.877 3.021 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.453 -2.051 2.953 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.482 -2.983 1.839 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.438 -0.718 1.168 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.693 -1.823 -0.012 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.531 -0.063 -0.216 1.00 0.00 H new ATOM 181 N TYR A 14 5.896 -0.201 3.341 1.00 0.00 N ATOM 182 CA TYR A 14 5.500 -0.667 4.700 1.00 0.00 C ATOM 183 C TYR A 14 3.978 -0.617 4.833 1.00 0.00 C ATOM 184 O TYR A 14 3.337 -1.616 5.097 1.00 0.00 O ATOM 185 CB TYR A 14 6.136 0.243 5.755 1.00 0.00 C ATOM 186 CG TYR A 14 6.445 -0.557 6.998 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.593 -1.596 7.393 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.584 -0.255 7.757 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.881 -2.338 8.546 1.00 0.00 C ATOM 190 CE2 TYR A 14 7.871 -0.997 8.912 1.00 0.00 C ATOM 191 CZ TYR A 14 7.021 -2.037 9.305 1.00 0.00 C ATOM 192 OH TYR A 14 7.303 -2.767 10.441 1.00 0.00 O ATOM 0 H TYR A 14 6.513 0.611 3.325 1.00 0.00 H new ATOM 0 HA TYR A 14 5.843 -1.691 4.848 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.049 0.689 5.361 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.460 1.063 5.997 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.714 -1.825 6.809 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.239 0.548 7.453 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.226 -3.141 8.850 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.748 -0.766 9.498 1.00 0.00 H new ATOM 0 HH TYR A 14 8.128 -2.431 10.849 1.00 0.00 H new ATOM 202 N GLN A 15 3.393 0.532 4.649 1.00 0.00 N ATOM 203 CA GLN A 15 1.898 0.621 4.763 1.00 0.00 C ATOM 204 C GLN A 15 1.273 -0.206 3.642 1.00 0.00 C ATOM 205 O GLN A 15 0.183 -0.728 3.772 1.00 0.00 O ATOM 206 CB GLN A 15 1.398 2.077 4.654 1.00 0.00 C ATOM 207 CG GLN A 15 1.853 2.893 5.873 1.00 0.00 C ATOM 208 CD GLN A 15 1.718 2.053 7.147 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.701 1.739 7.787 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.533 1.672 7.540 1.00 0.00 N ATOM 0 H GLN A 15 3.870 1.406 4.427 1.00 0.00 H new ATOM 0 HA GLN A 15 1.607 0.240 5.742 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.781 2.532 3.741 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.310 2.090 4.585 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.888 3.208 5.744 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.252 3.798 5.959 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.292 1.936 7.002 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.432 1.110 8.385 1.00 0.00 H new ATOM 219 N LEU A 16 1.959 -0.329 2.540 1.00 0.00 N ATOM 220 CA LEU A 16 1.414 -1.118 1.404 1.00 0.00 C ATOM 221 C LEU A 16 1.497 -2.611 1.718 1.00 0.00 C ATOM 222 O LEU A 16 0.613 -3.371 1.376 1.00 0.00 O ATOM 223 CB LEU A 16 2.229 -0.815 0.148 1.00 0.00 C ATOM 224 CG LEU A 16 1.308 -0.217 -0.911 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.714 1.093 -0.391 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.107 0.053 -2.187 1.00 0.00 C ATOM 0 H LEU A 16 2.877 0.085 2.378 1.00 0.00 H new ATOM 0 HA LEU A 16 0.371 -0.847 1.243 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.035 -0.120 0.381 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.693 -1.727 -0.228 1.00 0.00 H new ATOM 0 HG LEU A 16 0.502 -0.917 -1.129 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.056 1.520 -1.148 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.144 0.899 0.517 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.518 1.795 -0.171 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.450 0.480 -2.944 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.914 0.753 -1.970 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.528 -0.882 -2.557 1.00 0.00 H new ATOM 238 N GLU A 17 2.543 -3.050 2.367 1.00 0.00 N ATOM 239 CA GLU A 17 2.646 -4.501 2.687 1.00 0.00 C ATOM 240 C GLU A 17 1.517 -4.883 3.639 1.00 0.00 C ATOM 241 O GLU A 17 1.187 -6.043 3.795 1.00 0.00 O ATOM 242 CB GLU A 17 3.999 -4.797 3.336 1.00 0.00 C ATOM 243 CG GLU A 17 5.124 -4.361 2.397 1.00 0.00 C ATOM 244 CD GLU A 17 6.034 -5.554 2.096 1.00 0.00 C ATOM 245 OE1 GLU A 17 5.602 -6.674 2.317 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.146 -5.328 1.649 1.00 0.00 O ATOM 0 H GLU A 17 3.321 -2.473 2.686 1.00 0.00 H new ATOM 0 HA GLU A 17 2.563 -5.084 1.770 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.081 -4.270 4.287 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.085 -5.862 3.553 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.706 -3.967 1.471 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.701 -3.557 2.854 1.00 0.00 H new ATOM 253 N ASN A 18 0.911 -3.916 4.268 1.00 0.00 N ATOM 254 CA ASN A 18 -0.208 -4.223 5.197 1.00 0.00 C ATOM 255 C ASN A 18 -1.440 -4.610 4.375 1.00 0.00 C ATOM 256 O ASN A 18 -2.419 -5.106 4.898 1.00 0.00 O ATOM 257 CB ASN A 18 -0.525 -2.988 6.042 1.00 0.00 C ATOM 258 CG ASN A 18 0.149 -3.119 7.410 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.345 -2.943 7.530 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.574 -3.423 8.454 1.00 0.00 N ATOM 0 H ASN A 18 1.143 -2.927 4.178 1.00 0.00 H new ATOM 0 HA ASN A 18 0.072 -5.045 5.855 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.174 -2.088 5.536 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.603 -2.885 6.164 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.135 -3.513 9.370 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.578 -3.571 8.353 1.00 0.00 H new ATOM 267 N TYR A 19 -1.394 -4.387 3.087 1.00 0.00 N ATOM 268 CA TYR A 19 -2.555 -4.744 2.227 1.00 0.00 C ATOM 269 C TYR A 19 -2.385 -6.176 1.717 1.00 0.00 C ATOM 270 O TYR A 19 -3.273 -6.740 1.110 1.00 0.00 O ATOM 271 CB TYR A 19 -2.628 -3.776 1.040 1.00 0.00 C ATOM 272 CG TYR A 19 -3.286 -2.491 1.486 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.547 -1.535 2.201 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.637 -2.256 1.194 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.160 -0.348 2.623 1.00 0.00 C ATOM 276 CE2 TYR A 19 -5.248 -1.066 1.615 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.511 -0.115 2.330 1.00 0.00 C ATOM 278 OH TYR A 19 -5.115 1.050 2.749 1.00 0.00 O ATOM 0 H TYR A 19 -0.601 -3.973 2.596 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.476 -4.673 2.805 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.627 -3.573 0.659 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.195 -4.224 0.224 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.506 -1.715 2.426 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.207 -2.991 0.645 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.592 0.387 3.174 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.288 -0.883 1.387 1.00 0.00 H new ATOM 0 HH TYR A 19 -6.052 1.054 2.463 1.00 0.00 H new ATOM 288 N CYS A 20 -1.248 -6.772 1.960 1.00 0.00 N ATOM 289 CA CYS A 20 -1.019 -8.167 1.493 1.00 0.00 C ATOM 290 C CYS A 20 -2.161 -9.060 1.983 1.00 0.00 C ATOM 291 O CYS A 20 -2.981 -8.655 2.781 1.00 0.00 O ATOM 292 CB CYS A 20 0.306 -8.686 2.057 1.00 0.00 C ATOM 293 SG CYS A 20 1.408 -9.132 0.692 1.00 0.00 S ATOM 0 H CYS A 20 -0.467 -6.350 2.463 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.982 -8.183 0.404 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.772 -7.923 2.681 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.128 -9.553 2.693 1.00 0.00 H new ATOM 366 N GLN B 4 7.525 6.355 -4.001 1.00 0.00 N ATOM 367 CA GLN B 4 6.574 5.390 -4.602 1.00 0.00 C ATOM 368 C GLN B 4 5.288 6.088 -5.044 1.00 0.00 C ATOM 369 O GLN B 4 4.378 6.288 -4.261 1.00 0.00 O ATOM 370 CB GLN B 4 6.231 4.309 -3.575 1.00 0.00 C ATOM 371 CG GLN B 4 6.621 2.938 -4.126 1.00 0.00 C ATOM 372 CD GLN B 4 7.289 2.113 -3.025 1.00 0.00 C ATOM 373 OE1 GLN B 4 6.895 0.996 -2.763 1.00 0.00 O ATOM 374 NE2 GLN B 4 8.292 2.624 -2.363 1.00 0.00 N ATOM 0 HA GLN B 4 7.045 4.944 -5.478 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.758 4.500 -2.640 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.165 4.332 -3.350 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.737 2.419 -4.497 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.301 3.054 -4.970 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.623 3.563 -2.584 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.744 2.084 -1.625 1.00 0.00 H new ATOM 383 N HIS B 5 5.187 6.427 -6.300 1.00 0.00 N ATOM 384 CA HIS B 5 3.944 7.070 -6.799 1.00 0.00 C ATOM 385 C HIS B 5 2.969 5.973 -7.156 1.00 0.00 C ATOM 386 O HIS B 5 3.178 5.204 -8.074 1.00 0.00 O ATOM 387 CB HIS B 5 4.243 7.932 -8.024 1.00 0.00 C ATOM 388 CG HIS B 5 4.154 9.386 -7.647 1.00 0.00 C ATOM 389 ND1 HIS B 5 3.346 9.809 -6.614 1.00 0.00 N ATOM 390 CD2 HIS B 5 4.773 10.490 -8.164 1.00 0.00 C ATOM 391 CE1 HIS B 5 3.494 11.140 -6.533 1.00 0.00 C ATOM 392 NE2 HIS B 5 4.358 11.601 -7.460 1.00 0.00 N ATOM 0 H HIS B 5 5.914 6.285 -7.001 1.00 0.00 H new ATOM 0 HA HIS B 5 3.522 7.719 -6.032 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.238 7.705 -8.408 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.535 7.708 -8.822 1.00 0.00 H new ATOM 0 HD2 HIS B 5 5.472 10.492 -8.988 1.00 0.00 H new ATOM 0 HE1 HIS B 5 2.984 11.765 -5.814 1.00 0.00 H new ATOM 0 HE2 HIS B 5 4.645 12.568 -7.609 1.00 0.00 H new ATOM 400 N LEU B 6 1.923 5.865 -6.401 1.00 0.00 N ATOM 401 CA LEU B 6 0.955 4.787 -6.657 1.00 0.00 C ATOM 402 C LEU B 6 -0.411 5.354 -7.025 1.00 0.00 C ATOM 403 O LEU B 6 -1.042 6.059 -6.263 1.00 0.00 O ATOM 404 CB LEU B 6 0.872 3.920 -5.407 1.00 0.00 C ATOM 405 CG LEU B 6 1.684 2.669 -5.661 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.176 3.004 -5.616 1.00 0.00 C ATOM 407 CD2 LEU B 6 1.359 1.625 -4.599 1.00 0.00 C ATOM 0 H LEU B 6 1.699 6.479 -5.618 1.00 0.00 H new ATOM 0 HA LEU B 6 1.284 4.185 -7.504 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.259 4.458 -4.542 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.165 3.665 -5.186 1.00 0.00 H new ATOM 0 HG LEU B 6 1.436 2.272 -6.645 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.757 2.100 -5.799 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.406 3.745 -6.382 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.429 3.406 -4.635 1.00 0.00 H new ATOM 0 HD21 LEU B 6 1.945 0.724 -4.783 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.602 2.021 -3.613 1.00 0.00 H new ATOM 0 HD23 LEU B 6 0.297 1.382 -4.640 1.00 0.00 H new ATOM 419 N CYS B 7 -0.871 5.019 -8.197 1.00 0.00 N ATOM 420 CA CYS B 7 -2.197 5.492 -8.666 1.00 0.00 C ATOM 421 C CYS B 7 -2.807 4.412 -9.555 1.00 0.00 C ATOM 422 O CYS B 7 -2.551 4.348 -10.740 1.00 0.00 O ATOM 423 CB CYS B 7 -2.039 6.789 -9.463 1.00 0.00 C ATOM 424 SG CYS B 7 -3.568 7.748 -9.354 1.00 0.00 S ATOM 0 H CYS B 7 -0.372 4.426 -8.860 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.845 5.686 -7.811 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.203 7.370 -9.072 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.811 6.564 -10.505 1.00 0.00 H new ATOM 439 N SER B 9 -2.900 2.005 -11.768 1.00 0.00 N ATOM 440 CA SER B 9 -1.860 1.286 -12.558 1.00 0.00 C ATOM 441 C SER B 9 -0.628 1.044 -11.687 1.00 0.00 C ATOM 442 O SER B 9 -0.110 -0.053 -11.624 1.00 0.00 O ATOM 443 CB SER B 9 -1.469 2.132 -13.770 1.00 0.00 C ATOM 444 OG SER B 9 -2.597 2.878 -14.205 1.00 0.00 O ATOM 0 HA SER B 9 -2.258 0.328 -12.893 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.652 2.805 -13.510 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.110 1.491 -14.575 1.00 0.00 H new ATOM 0 HG SER B 9 -3.160 3.100 -13.434 1.00 0.00 H new ATOM 450 N ASP B 10 -0.156 2.053 -11.007 1.00 0.00 N ATOM 451 CA ASP B 10 1.039 1.855 -10.140 1.00 0.00 C ATOM 452 C ASP B 10 0.599 1.201 -8.840 1.00 0.00 C ATOM 453 O ASP B 10 1.288 0.371 -8.281 1.00 0.00 O ATOM 454 CB ASP B 10 1.707 3.197 -9.833 1.00 0.00 C ATOM 455 CG ASP B 10 2.852 3.437 -10.818 1.00 0.00 C ATOM 456 OD1 ASP B 10 3.941 2.950 -10.559 1.00 0.00 O ATOM 457 OD2 ASP B 10 2.621 4.100 -11.817 1.00 0.00 O ATOM 0 H ASP B 10 -0.542 2.997 -11.014 1.00 0.00 H new ATOM 0 HA ASP B 10 1.757 1.220 -10.659 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.977 4.003 -9.905 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.086 3.201 -8.811 1.00 0.00 H new ATOM 462 N LEU B 11 -0.552 1.562 -8.361 1.00 0.00 N ATOM 463 CA LEU B 11 -1.053 0.953 -7.102 1.00 0.00 C ATOM 464 C LEU B 11 -0.846 -0.554 -7.183 1.00 0.00 C ATOM 465 O LEU B 11 -0.049 -1.136 -6.473 1.00 0.00 O ATOM 466 CB LEU B 11 -2.548 1.212 -6.960 1.00 0.00 C ATOM 467 CG LEU B 11 -2.812 2.039 -5.703 1.00 0.00 C ATOM 468 CD1 LEU B 11 -2.223 3.423 -5.876 1.00 0.00 C ATOM 469 CD2 LEU B 11 -4.308 2.168 -5.467 1.00 0.00 C ATOM 0 H LEU B 11 -1.170 2.253 -8.786 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.520 1.383 -6.254 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.920 1.739 -7.838 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.087 0.266 -6.904 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.351 1.540 -4.850 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.411 4.013 -4.979 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.148 3.343 -6.039 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.685 3.910 -6.735 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.485 2.759 -4.569 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -4.770 2.661 -6.322 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -4.743 1.177 -5.340 1.00 0.00 H new ATOM 481 N VAL B 12 -1.574 -1.184 -8.064 1.00 0.00 N ATOM 482 CA VAL B 12 -1.458 -2.656 -8.238 1.00 0.00 C ATOM 483 C VAL B 12 -0.011 -3.012 -8.580 1.00 0.00 C ATOM 484 O VAL B 12 0.588 -3.877 -7.972 1.00 0.00 O ATOM 485 CB VAL B 12 -2.383 -3.089 -9.377 1.00 0.00 C ATOM 486 CG1 VAL B 12 -2.658 -4.589 -9.279 1.00 0.00 C ATOM 487 CG2 VAL B 12 -3.707 -2.330 -9.279 1.00 0.00 C ATOM 0 H VAL B 12 -2.253 -0.733 -8.678 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.743 -3.168 -7.319 1.00 0.00 H new ATOM 0 HB VAL B 12 -1.902 -2.868 -10.330 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.317 -4.892 -10.092 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.718 -5.137 -9.350 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.135 -4.810 -8.324 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.365 -2.640 -10.091 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.182 -2.550 -8.323 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.519 -1.259 -9.353 1.00 0.00 H new ATOM 497 N GLU B 13 0.560 -2.347 -9.548 1.00 0.00 N ATOM 498 CA GLU B 13 1.971 -2.645 -9.921 1.00 0.00 C ATOM 499 C GLU B 13 2.836 -2.619 -8.665 1.00 0.00 C ATOM 500 O GLU B 13 3.800 -3.350 -8.544 1.00 0.00 O ATOM 501 CB GLU B 13 2.476 -1.590 -10.908 1.00 0.00 C ATOM 502 CG GLU B 13 2.704 -2.238 -12.276 1.00 0.00 C ATOM 503 CD GLU B 13 2.751 -1.153 -13.354 1.00 0.00 C ATOM 504 OE1 GLU B 13 3.393 -0.144 -13.122 1.00 0.00 O ATOM 505 OE2 GLU B 13 2.141 -1.353 -14.390 1.00 0.00 O ATOM 0 H GLU B 13 0.111 -1.612 -10.095 1.00 0.00 H new ATOM 0 HA GLU B 13 2.025 -3.629 -10.387 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.751 -0.780 -10.994 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.404 -1.150 -10.543 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.637 -2.802 -12.272 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.904 -2.946 -12.493 1.00 0.00 H new ATOM 512 N ALA B 14 2.496 -1.786 -7.720 1.00 0.00 N ATOM 513 CA ALA B 14 3.291 -1.715 -6.466 1.00 0.00 C ATOM 514 C ALA B 14 3.006 -2.961 -5.631 1.00 0.00 C ATOM 515 O ALA B 14 3.888 -3.747 -5.345 1.00 0.00 O ATOM 516 CB ALA B 14 2.884 -0.468 -5.679 1.00 0.00 C ATOM 0 H ALA B 14 1.699 -1.151 -7.764 1.00 0.00 H new ATOM 0 HA ALA B 14 4.354 -1.663 -6.700 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.465 -0.413 -4.759 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.073 0.420 -6.282 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.823 -0.522 -5.435 1.00 0.00 H new ATOM 522 N LEU B 15 1.773 -3.150 -5.251 1.00 0.00 N ATOM 523 CA LEU B 15 1.412 -4.347 -4.444 1.00 0.00 C ATOM 524 C LEU B 15 1.935 -5.598 -5.147 1.00 0.00 C ATOM 525 O LEU B 15 2.369 -6.543 -4.519 1.00 0.00 O ATOM 526 CB LEU B 15 -0.110 -4.433 -4.312 1.00 0.00 C ATOM 527 CG LEU B 15 -0.613 -3.234 -3.499 1.00 0.00 C ATOM 528 CD1 LEU B 15 -2.125 -3.056 -3.693 1.00 0.00 C ATOM 529 CD2 LEU B 15 -0.319 -3.470 -2.016 1.00 0.00 C ATOM 0 H LEU B 15 0.997 -2.524 -5.466 1.00 0.00 H new ATOM 0 HA LEU B 15 1.856 -4.270 -3.451 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.573 -4.439 -5.299 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.393 -5.365 -3.822 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.103 -2.334 -3.842 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.468 -2.201 -3.110 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.339 -2.885 -4.748 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.643 -3.955 -3.359 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.675 -2.620 -1.435 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.827 -4.375 -1.684 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.755 -3.584 -1.872 1.00 0.00 H new ATOM 541 N TYR B 16 1.902 -5.604 -6.449 1.00 0.00 N ATOM 542 CA TYR B 16 2.401 -6.791 -7.197 1.00 0.00 C ATOM 543 C TYR B 16 3.870 -7.028 -6.850 1.00 0.00 C ATOM 544 O TYR B 16 4.289 -8.144 -6.610 1.00 0.00 O ATOM 545 CB TYR B 16 2.269 -6.539 -8.702 1.00 0.00 C ATOM 546 CG TYR B 16 2.347 -7.854 -9.440 1.00 0.00 C ATOM 547 CD1 TYR B 16 3.594 -8.442 -9.697 1.00 0.00 C ATOM 548 CD2 TYR B 16 1.174 -8.486 -9.873 1.00 0.00 C ATOM 549 CE1 TYR B 16 3.667 -9.661 -10.384 1.00 0.00 C ATOM 550 CE2 TYR B 16 1.248 -9.706 -10.560 1.00 0.00 C ATOM 551 CZ TYR B 16 2.494 -10.293 -10.816 1.00 0.00 C ATOM 552 OH TYR B 16 2.566 -11.493 -11.493 1.00 0.00 O ATOM 0 H TYR B 16 1.552 -4.840 -7.027 1.00 0.00 H new ATOM 0 HA TYR B 16 1.814 -7.667 -6.922 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.322 -6.044 -8.917 1.00 0.00 H new ATOM 0 HB3 TYR B 16 3.061 -5.872 -9.041 1.00 0.00 H new ATOM 0 HD1 TYR B 16 4.499 -7.955 -9.365 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.213 -8.034 -9.678 1.00 0.00 H new ATOM 0 HE1 TYR B 16 4.628 -10.113 -10.580 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.343 -10.194 -10.892 1.00 0.00 H new ATOM 0 HH TYR B 16 1.662 -11.795 -11.720 1.00 0.00 H new ATOM 562 N LEU B 17 4.657 -5.989 -6.821 1.00 0.00 N ATOM 563 CA LEU B 17 6.102 -6.153 -6.491 1.00 0.00 C ATOM 564 C LEU B 17 6.263 -6.357 -4.982 1.00 0.00 C ATOM 565 O LEU B 17 6.882 -7.302 -4.537 1.00 0.00 O ATOM 566 CB LEU B 17 6.867 -4.902 -6.925 1.00 0.00 C ATOM 567 CG LEU B 17 7.923 -5.285 -7.963 1.00 0.00 C ATOM 568 CD1 LEU B 17 7.958 -4.230 -9.071 1.00 0.00 C ATOM 569 CD2 LEU B 17 9.295 -5.359 -7.291 1.00 0.00 C ATOM 0 H LEU B 17 4.362 -5.031 -7.012 1.00 0.00 H new ATOM 0 HA LEU B 17 6.499 -7.022 -7.016 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.178 -4.169 -7.345 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.342 -4.436 -6.062 1.00 0.00 H new ATOM 0 HG LEU B 17 7.673 -6.255 -8.392 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.711 -4.504 -9.810 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.981 -4.174 -9.551 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.207 -3.260 -8.642 1.00 0.00 H new ATOM 0 HD21 LEU B 17 10.048 -5.632 -8.030 1.00 0.00 H new ATOM 0 HD22 LEU B 17 9.543 -4.388 -6.862 1.00 0.00 H new ATOM 0 HD23 LEU B 17 9.273 -6.110 -6.501 1.00 0.00 H new ATOM 581 N VAL B 18 5.716 -5.475 -4.188 1.00 0.00 N ATOM 582 CA VAL B 18 5.849 -5.622 -2.710 1.00 0.00 C ATOM 583 C VAL B 18 5.145 -6.901 -2.257 1.00 0.00 C ATOM 584 O VAL B 18 5.665 -7.655 -1.458 1.00 0.00 O ATOM 585 CB VAL B 18 5.218 -4.425 -1.992 1.00 0.00 C ATOM 586 CG1 VAL B 18 6.251 -3.312 -1.854 1.00 0.00 C ATOM 587 CG2 VAL B 18 4.027 -3.900 -2.791 1.00 0.00 C ATOM 0 H VAL B 18 5.184 -4.662 -4.498 1.00 0.00 H new ATOM 0 HA VAL B 18 6.909 -5.670 -2.461 1.00 0.00 H new ATOM 0 HB VAL B 18 4.879 -4.745 -1.006 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.802 -2.460 -1.343 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.101 -3.674 -1.277 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.589 -3.005 -2.844 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.587 -3.049 -2.271 1.00 0.00 H new ATOM 0 HG22 VAL B 18 4.362 -3.587 -3.780 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.281 -4.688 -2.893 1.00 0.00 H new ATOM 597 N CYS B 19 3.968 -7.152 -2.756 1.00 0.00 N ATOM 598 CA CYS B 19 3.240 -8.381 -2.341 1.00 0.00 C ATOM 599 C CYS B 19 3.363 -9.444 -3.433 1.00 0.00 C ATOM 600 O CYS B 19 3.905 -10.510 -3.218 1.00 0.00 O ATOM 601 CB CYS B 19 1.763 -8.052 -2.108 1.00 0.00 C ATOM 602 SG CYS B 19 1.538 -7.450 -0.416 1.00 0.00 S ATOM 0 H CYS B 19 3.481 -6.562 -3.430 1.00 0.00 H new ATOM 0 HA CYS B 19 3.674 -8.761 -1.416 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.431 -7.297 -2.821 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.151 -8.939 -2.274 1.00 0.00 H new ATOM 607 N GLY B 20 2.869 -9.163 -4.610 1.00 0.00 N ATOM 608 CA GLY B 20 2.960 -10.157 -5.715 1.00 0.00 C ATOM 609 C GLY B 20 1.976 -11.303 -5.467 1.00 0.00 C ATOM 610 O GLY B 20 0.827 -11.090 -5.132 1.00 0.00 O ATOM 0 H GLY B 20 2.406 -8.287 -4.852 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.739 -9.676 -6.668 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.976 -10.546 -5.783 1.00 0.00 H new ATOM 614 N GLU B 21 2.419 -12.520 -5.633 1.00 0.00 N ATOM 615 CA GLU B 21 1.515 -13.684 -5.414 1.00 0.00 C ATOM 616 C GLU B 21 1.121 -13.761 -3.935 1.00 0.00 C ATOM 617 O GLU B 21 0.265 -14.533 -3.551 1.00 0.00 O ATOM 618 CB GLU B 21 2.237 -14.973 -5.815 1.00 0.00 C ATOM 619 CG GLU B 21 3.448 -15.180 -4.903 1.00 0.00 C ATOM 620 CD GLU B 21 4.662 -15.574 -5.748 1.00 0.00 C ATOM 621 OE1 GLU B 21 4.727 -16.721 -6.160 1.00 0.00 O ATOM 622 OE2 GLU B 21 5.508 -14.722 -5.970 1.00 0.00 O ATOM 0 H GLU B 21 3.371 -12.758 -5.912 1.00 0.00 H new ATOM 0 HA GLU B 21 0.618 -13.563 -6.021 1.00 0.00 H new ATOM 0 HB2 GLU B 21 1.559 -15.823 -5.736 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.557 -14.916 -6.855 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.659 -14.266 -4.348 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.235 -15.957 -4.169 1.00 0.00 H new ATOM 629 N ARG B 22 1.739 -12.967 -3.105 1.00 0.00 N ATOM 630 CA ARG B 22 1.398 -12.996 -1.654 1.00 0.00 C ATOM 631 C ARG B 22 -0.106 -12.807 -1.483 1.00 0.00 C ATOM 632 O ARG B 22 -0.672 -13.133 -0.457 1.00 0.00 O ATOM 633 CB ARG B 22 2.142 -11.872 -0.928 1.00 0.00 C ATOM 634 CG ARG B 22 3.634 -12.196 -0.880 1.00 0.00 C ATOM 635 CD ARG B 22 3.985 -12.757 0.499 1.00 0.00 C ATOM 636 NE ARG B 22 5.336 -13.382 0.451 1.00 0.00 N ATOM 637 CZ ARG B 22 5.858 -13.894 1.531 1.00 0.00 C ATOM 638 NH1 ARG B 22 5.103 -14.132 2.570 1.00 0.00 N ATOM 639 NH2 ARG B 22 7.133 -14.166 1.575 1.00 0.00 N ATOM 0 H ARG B 22 2.465 -12.300 -3.368 1.00 0.00 H new ATOM 0 HA ARG B 22 1.695 -13.956 -1.231 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.981 -10.924 -1.442 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.751 -11.757 0.083 1.00 0.00 H new ATOM 0 HG2 ARG B 22 3.886 -12.920 -1.655 1.00 0.00 H new ATOM 0 HG3 ARG B 22 4.219 -11.299 -1.080 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.967 -11.960 1.243 1.00 0.00 H new ATOM 0 HD3 ARG B 22 3.242 -13.494 0.804 1.00 0.00 H new ATOM 0 HE ARG B 22 5.854 -13.410 -0.427 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.106 -13.917 2.536 1.00 0.00 H new ATOM 0 HH12 ARG B 22 5.510 -14.532 3.415 1.00 0.00 H new ATOM 0 HH21 ARG B 22 7.723 -13.978 0.764 1.00 0.00 H new ATOM 0 HH22 ARG B 22 7.540 -14.566 2.420 1.00 0.00 H new ATOM 653 N GLY B 23 -0.760 -12.282 -2.480 1.00 0.00 N ATOM 654 CA GLY B 23 -2.233 -12.074 -2.372 1.00 0.00 C ATOM 655 C GLY B 23 -2.512 -10.629 -1.937 1.00 0.00 C ATOM 656 O GLY B 23 -2.907 -10.380 -0.818 1.00 0.00 O ATOM 0 H GLY B 23 -0.342 -11.988 -3.363 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.711 -12.276 -3.330 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.658 -12.771 -1.650 1.00 0.00 H new ATOM 660 N PHE B 24 -2.310 -9.674 -2.811 1.00 0.00 N ATOM 661 CA PHE B 24 -2.568 -8.260 -2.433 1.00 0.00 C ATOM 662 C PHE B 24 -3.943 -7.839 -2.946 1.00 0.00 C ATOM 663 O PHE B 24 -4.448 -8.363 -3.918 1.00 0.00 O ATOM 664 CB PHE B 24 -1.490 -7.344 -3.037 1.00 0.00 C ATOM 665 CG PHE B 24 -1.736 -7.160 -4.518 1.00 0.00 C ATOM 666 CD1 PHE B 24 -2.640 -6.187 -4.972 1.00 0.00 C ATOM 667 CD2 PHE B 24 -1.063 -7.969 -5.443 1.00 0.00 C ATOM 668 CE1 PHE B 24 -2.868 -6.028 -6.344 1.00 0.00 C ATOM 669 CE2 PHE B 24 -1.291 -7.810 -6.814 1.00 0.00 C ATOM 670 CZ PHE B 24 -2.194 -6.840 -7.264 1.00 0.00 C ATOM 0 H PHE B 24 -1.979 -9.817 -3.765 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.539 -8.171 -1.347 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.501 -6.376 -2.535 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.502 -7.776 -2.875 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.160 -5.561 -4.262 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.366 -8.718 -5.096 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.564 -5.279 -6.693 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.771 -8.435 -7.525 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.371 -6.718 -8.322 1.00 0.00 H new ATOM 680 N PHE B 25 -4.543 -6.894 -2.292 1.00 0.00 N ATOM 681 CA PHE B 25 -5.887 -6.414 -2.718 1.00 0.00 C ATOM 682 C PHE B 25 -6.068 -4.964 -2.267 1.00 0.00 C ATOM 683 O PHE B 25 -6.331 -4.694 -1.111 1.00 0.00 O ATOM 684 CB PHE B 25 -6.966 -7.288 -2.077 1.00 0.00 C ATOM 685 CG PHE B 25 -8.252 -7.159 -2.862 1.00 0.00 C ATOM 686 CD1 PHE B 25 -8.386 -7.807 -4.097 1.00 0.00 C ATOM 687 CD2 PHE B 25 -9.308 -6.392 -2.354 1.00 0.00 C ATOM 688 CE1 PHE B 25 -9.577 -7.687 -4.825 1.00 0.00 C ATOM 689 CE2 PHE B 25 -10.500 -6.274 -3.079 1.00 0.00 C ATOM 690 CZ PHE B 25 -10.635 -6.921 -4.316 1.00 0.00 C ATOM 0 H PHE B 25 -4.159 -6.426 -1.471 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.972 -6.473 -3.803 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.642 -8.329 -2.058 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.127 -6.985 -1.042 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.571 -8.399 -4.488 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.203 -5.891 -1.403 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.680 -8.184 -5.778 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.315 -5.685 -2.686 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.554 -6.829 -4.876 1.00 0.00 H new ATOM 700 N TYR B 26 -5.921 -4.026 -3.164 1.00 0.00 N ATOM 701 CA TYR B 26 -6.077 -2.597 -2.776 1.00 0.00 C ATOM 702 C TYR B 26 -7.563 -2.219 -2.778 1.00 0.00 C ATOM 703 O TYR B 26 -8.414 -3.011 -3.136 1.00 0.00 O ATOM 704 CB TYR B 26 -5.295 -1.711 -3.760 1.00 0.00 C ATOM 705 CG TYR B 26 -6.119 -1.441 -5.002 1.00 0.00 C ATOM 706 CD1 TYR B 26 -6.365 -2.468 -5.922 1.00 0.00 C ATOM 707 CD2 TYR B 26 -6.631 -0.158 -5.230 1.00 0.00 C ATOM 708 CE1 TYR B 26 -7.127 -2.210 -7.071 1.00 0.00 C ATOM 709 CE2 TYR B 26 -7.393 0.101 -6.378 1.00 0.00 C ATOM 710 CZ TYR B 26 -7.640 -0.925 -7.298 1.00 0.00 C ATOM 711 OH TYR B 26 -8.389 -0.673 -8.430 1.00 0.00 O ATOM 0 H TYR B 26 -5.700 -4.188 -4.146 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.681 -2.444 -1.772 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.032 -0.769 -3.279 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -4.361 -2.200 -4.036 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.969 -3.457 -5.747 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.439 0.633 -4.521 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.319 -3.001 -7.781 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.789 1.091 -6.552 1.00 0.00 H new ATOM 0 HH TYR B 26 -8.669 0.266 -8.435 1.00 0.00 H new ATOM 721 N THR B 27 -7.881 -1.017 -2.382 1.00 0.00 N ATOM 722 CA THR B 27 -9.309 -0.594 -2.357 1.00 0.00 C ATOM 723 C THR B 27 -9.667 0.087 -3.681 1.00 0.00 C ATOM 724 O THR B 27 -8.848 0.744 -4.293 1.00 0.00 O ATOM 725 CB THR B 27 -9.528 0.387 -1.202 1.00 0.00 C ATOM 726 OG1 THR B 27 -8.333 0.494 -0.442 1.00 0.00 O ATOM 727 CG2 THR B 27 -10.661 -0.119 -0.308 1.00 0.00 C ATOM 0 H THR B 27 -7.213 -0.310 -2.075 1.00 0.00 H new ATOM 0 HA THR B 27 -9.944 -1.469 -2.218 1.00 0.00 H new ATOM 0 HB THR B 27 -9.794 1.366 -1.601 1.00 0.00 H new ATOM 0 HG1 THR B 27 -8.470 1.123 0.297 1.00 0.00 H new ATOM 0 HG21 THR B 27 -10.816 0.580 0.514 1.00 0.00 H new ATOM 0 HG22 THR B 27 -11.577 -0.200 -0.893 1.00 0.00 H new ATOM 0 HG23 THR B 27 -10.398 -1.098 0.093 1.00 0.00 H new