USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 344 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 50 TYR OH : rot -40:sc= 0.467 USER MOD Set 1.2: A 51 GLN : amide:sc= -1.52! X(o=-1.1!,f=-0.77) USER MOD Single : A 3 ASN : amide:sc= -0.366 X(o=-0.37,f=0) USER MOD Single : A 4 GLN :FLIP amide:sc= -4.36! C(o=-5!,f=-4.4!) USER MOD Single : A 5 HIS : no HE2:sc= -8.76! C(o=-8.8!,f=-11!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 165:sc= -2.13! USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 HIS :FLIP no HD1:sc= -2.62! C(o=-6.8!,f=-2.6!) USER MOD Single : A 45 SER OG : rot 180:sc= 0.0119 USER MOD Single : A 48 SER OG : rot 77:sc= 0.289 USER MOD Single : A 54 ASN : amide:sc= -0.0828 K(o=-0.083,f=-1) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0.29 X(o=0.29,f=0) USER MOD ----------------------------------------------------------------- ATOM 23 N VAL A 2 11.273 3.878 -1.676 1.00 0.00 N ATOM 24 CA VAL A 2 11.672 5.110 -0.940 1.00 0.00 C ATOM 25 C VAL A 2 10.465 6.033 -0.786 1.00 0.00 C ATOM 26 O VAL A 2 9.335 5.646 -1.012 1.00 0.00 O ATOM 27 CB VAL A 2 12.769 5.835 -1.722 1.00 0.00 C ATOM 28 CG1 VAL A 2 14.074 5.054 -1.608 1.00 0.00 C ATOM 29 CG2 VAL A 2 12.360 5.938 -3.192 1.00 0.00 C ATOM 0 HA VAL A 2 12.044 4.836 0.047 1.00 0.00 H new ATOM 0 HB VAL A 2 12.909 6.836 -1.313 1.00 0.00 H new ATOM 0 HG11 VAL A 2 14.856 5.570 -2.165 1.00 0.00 H new ATOM 0 HG12 VAL A 2 14.363 4.980 -0.560 1.00 0.00 H new ATOM 0 HG13 VAL A 2 13.936 4.053 -2.018 1.00 0.00 H new ATOM 0 HG21 VAL A 2 13.140 6.454 -3.751 1.00 0.00 H new ATOM 0 HG22 VAL A 2 12.221 4.938 -3.602 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.427 6.496 -3.272 1.00 0.00 H new ATOM 39 N ASN A 3 10.702 7.252 -0.397 1.00 0.00 N ATOM 40 CA ASN A 3 9.581 8.213 -0.219 1.00 0.00 C ATOM 41 C ASN A 3 9.047 8.645 -1.579 1.00 0.00 C ATOM 42 O ASN A 3 9.595 9.512 -2.228 1.00 0.00 O ATOM 43 CB ASN A 3 10.077 9.440 0.548 1.00 0.00 C ATOM 44 CG ASN A 3 10.027 9.158 2.051 1.00 0.00 C ATOM 45 OD1 ASN A 3 9.424 9.901 2.801 1.00 0.00 O ATOM 46 ND2 ASN A 3 10.640 8.110 2.528 1.00 0.00 N ATOM 0 H ASN A 3 11.629 7.626 -0.194 1.00 0.00 H new ATOM 0 HA ASN A 3 8.781 7.730 0.343 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.096 9.683 0.247 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.459 10.306 0.309 1.00 0.00 H new ATOM 0 HD21 ASN A 3 10.613 7.915 3.529 1.00 0.00 H new ATOM 0 HD22 ASN A 3 11.146 7.486 1.900 1.00 0.00 H new ATOM 53 N GLN A 4 7.973 8.047 -2.014 1.00 0.00 N ATOM 54 CA GLN A 4 7.403 8.430 -3.328 1.00 0.00 C ATOM 55 C GLN A 4 5.894 8.644 -3.195 1.00 0.00 C ATOM 56 O GLN A 4 5.291 8.328 -2.181 1.00 0.00 O ATOM 57 CB GLN A 4 7.681 7.326 -4.354 1.00 0.00 C ATOM 58 CG GLN A 4 6.874 6.072 -4.005 1.00 0.00 C ATOM 59 CD GLN A 4 7.632 5.245 -2.965 1.00 0.00 C ATOM 60 OE1 GLN A 4 7.030 4.893 -1.863 1.00 0.00 O flip ATOM 61 NE2 GLN A 4 8.786 4.915 -3.160 1.00 0.00 N flip ATOM 0 H GLN A 4 7.470 7.313 -1.516 1.00 0.00 H new ATOM 0 HA GLN A 4 7.868 9.357 -3.664 1.00 0.00 H new ATOM 0 HB2 GLN A 4 7.417 7.672 -5.353 1.00 0.00 H new ATOM 0 HB3 GLN A 4 8.745 7.091 -4.369 1.00 0.00 H new ATOM 0 HG2 GLN A 4 5.895 6.354 -3.617 1.00 0.00 H new ATOM 0 HG3 GLN A 4 6.702 5.477 -4.902 1.00 0.00 H new ATOM 0 HE21 GLN A 4 9.257 5.190 -4.022 1.00 0.00 H new ATOM 0 HE22 GLN A 4 9.283 4.363 -2.462 1.00 0.00 H new ATOM 70 N HIS A 5 5.287 9.179 -4.222 1.00 0.00 N ATOM 71 CA HIS A 5 3.820 9.426 -4.194 1.00 0.00 C ATOM 72 C HIS A 5 3.100 8.225 -4.811 1.00 0.00 C ATOM 73 O HIS A 5 3.226 7.947 -5.986 1.00 0.00 O ATOM 74 CB HIS A 5 3.504 10.681 -5.009 1.00 0.00 C ATOM 75 CG HIS A 5 3.796 11.904 -4.186 1.00 0.00 C ATOM 76 ND1 HIS A 5 2.785 12.651 -3.622 1.00 0.00 N ATOM 77 CD2 HIS A 5 4.981 12.497 -3.845 1.00 0.00 C ATOM 78 CE1 HIS A 5 3.372 13.660 -2.966 1.00 0.00 C ATOM 79 NE2 HIS A 5 4.716 13.608 -3.073 1.00 0.00 N ATOM 0 H HIS A 5 5.752 9.457 -5.086 1.00 0.00 H new ATOM 0 HA HIS A 5 3.487 9.566 -3.166 1.00 0.00 H new ATOM 0 HB2 HIS A 5 4.100 10.694 -5.922 1.00 0.00 H new ATOM 0 HB3 HIS A 5 2.457 10.676 -5.312 1.00 0.00 H new ATOM 0 HD1 HIS A 5 1.783 12.470 -3.691 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.963 12.151 -4.133 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.836 14.421 -2.419 1.00 0.00 H new ATOM 87 N LEU A 6 2.354 7.511 -4.022 1.00 0.00 N ATOM 88 CA LEU A 6 1.628 6.322 -4.545 1.00 0.00 C ATOM 89 C LEU A 6 0.122 6.564 -4.483 1.00 0.00 C ATOM 90 O LEU A 6 -0.377 7.196 -3.578 1.00 0.00 O ATOM 91 CB LEU A 6 1.992 5.116 -3.690 1.00 0.00 C ATOM 92 CG LEU A 6 2.659 4.061 -4.551 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.770 4.720 -5.367 1.00 0.00 C ATOM 94 CD2 LEU A 6 3.259 2.992 -3.643 1.00 0.00 C ATOM 0 H LEU A 6 2.214 7.700 -3.030 1.00 0.00 H new ATOM 0 HA LEU A 6 1.910 6.142 -5.582 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.661 5.418 -2.884 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.097 4.705 -3.223 1.00 0.00 H new ATOM 0 HG LEU A 6 1.932 3.605 -5.223 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.257 3.970 -5.990 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.344 5.498 -6.001 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.503 5.163 -4.693 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.742 2.227 -4.251 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.996 3.448 -2.981 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.469 2.536 -3.047 1.00 0.00 H new ATOM 106 N CYS A 7 -0.607 6.069 -5.442 1.00 0.00 N ATOM 107 CA CYS A 7 -2.079 6.281 -5.436 1.00 0.00 C ATOM 108 C CYS A 7 -2.778 5.039 -5.981 1.00 0.00 C ATOM 109 O CYS A 7 -2.668 4.722 -7.146 1.00 0.00 O ATOM 110 CB CYS A 7 -2.414 7.479 -6.326 1.00 0.00 C ATOM 111 SG CYS A 7 -3.936 8.266 -5.748 1.00 0.00 S ATOM 0 H CYS A 7 -0.248 5.528 -6.228 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.417 6.468 -4.417 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.594 8.197 -6.309 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.532 7.154 -7.360 1.00 0.00 H new ATOM 116 N GLY A 8 -3.502 4.347 -5.145 1.00 0.00 N ATOM 117 CA GLY A 8 -4.225 3.125 -5.603 1.00 0.00 C ATOM 118 C GLY A 8 -3.341 2.312 -6.552 1.00 0.00 C ATOM 119 O GLY A 8 -2.597 1.446 -6.133 1.00 0.00 O ATOM 0 H GLY A 8 -3.625 4.576 -4.159 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.505 2.516 -4.744 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.149 3.408 -6.108 1.00 0.00 H new ATOM 123 N SER A 9 -3.428 2.581 -7.828 1.00 0.00 N ATOM 124 CA SER A 9 -2.611 1.831 -8.824 1.00 0.00 C ATOM 125 C SER A 9 -1.220 1.531 -8.261 1.00 0.00 C ATOM 126 O SER A 9 -0.883 0.391 -8.016 1.00 0.00 O ATOM 127 CB SER A 9 -2.475 2.664 -10.099 1.00 0.00 C ATOM 128 OG SER A 9 -3.666 2.547 -10.864 1.00 0.00 O ATOM 0 H SER A 9 -4.037 3.296 -8.226 1.00 0.00 H new ATOM 0 HA SER A 9 -3.109 0.888 -9.048 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.292 3.709 -9.847 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.620 2.322 -10.681 1.00 0.00 H new ATOM 0 HG SER A 9 -3.583 3.081 -11.682 1.00 0.00 H new ATOM 134 N ASP A 10 -0.401 2.527 -8.052 1.00 0.00 N ATOM 135 CA ASP A 10 0.950 2.246 -7.510 1.00 0.00 C ATOM 136 C ASP A 10 0.801 1.753 -6.075 1.00 0.00 C ATOM 137 O ASP A 10 1.677 1.108 -5.532 1.00 0.00 O ATOM 138 CB ASP A 10 1.804 3.511 -7.553 1.00 0.00 C ATOM 139 CG ASP A 10 2.325 3.724 -8.976 1.00 0.00 C ATOM 140 OD1 ASP A 10 2.239 2.794 -9.762 1.00 0.00 O ATOM 141 OD2 ASP A 10 2.800 4.811 -9.256 1.00 0.00 O ATOM 0 H ASP A 10 -0.609 3.509 -8.232 1.00 0.00 H new ATOM 0 HA ASP A 10 1.444 1.483 -8.111 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.215 4.372 -7.237 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.639 3.423 -6.858 1.00 0.00 H new ATOM 146 N LEU A 11 -0.322 2.020 -5.468 1.00 0.00 N ATOM 147 CA LEU A 11 -0.544 1.531 -4.084 1.00 0.00 C ATOM 148 C LEU A 11 -0.592 0.016 -4.097 1.00 0.00 C ATOM 149 O LEU A 11 0.051 -0.637 -3.305 1.00 0.00 O ATOM 150 CB LEU A 11 -1.873 2.049 -3.535 1.00 0.00 C ATOM 151 CG LEU A 11 -1.638 2.763 -2.207 1.00 0.00 C ATOM 152 CD1 LEU A 11 -1.854 4.258 -2.376 1.00 0.00 C ATOM 153 CD2 LEU A 11 -2.633 2.236 -1.176 1.00 0.00 C ATOM 0 H LEU A 11 -1.092 2.554 -5.871 1.00 0.00 H new ATOM 0 HA LEU A 11 0.270 1.890 -3.454 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.331 2.732 -4.250 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.568 1.221 -3.396 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.616 2.579 -1.877 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.684 4.760 -1.424 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.157 4.645 -3.119 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.876 4.443 -2.707 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.472 2.741 -0.224 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.649 2.427 -1.521 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.489 1.163 -1.047 1.00 0.00 H new ATOM 165 N VAL A 12 -1.355 -0.554 -4.988 1.00 0.00 N ATOM 166 CA VAL A 12 -1.435 -2.034 -5.024 1.00 0.00 C ATOM 167 C VAL A 12 -0.095 -2.581 -5.466 1.00 0.00 C ATOM 168 O VAL A 12 0.266 -3.672 -5.118 1.00 0.00 O ATOM 169 CB VAL A 12 -2.529 -2.497 -5.989 1.00 0.00 C ATOM 170 CG1 VAL A 12 -3.892 -2.375 -5.310 1.00 0.00 C ATOM 171 CG2 VAL A 12 -2.503 -1.637 -7.254 1.00 0.00 C ATOM 0 H VAL A 12 -1.918 -0.064 -5.683 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.684 -2.404 -4.029 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.352 -3.537 -6.262 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.671 -2.705 -5.997 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.910 -2.997 -4.415 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.069 -1.336 -5.033 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.284 -1.971 -7.937 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.675 -0.594 -6.988 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.531 -1.732 -7.739 1.00 0.00 H new ATOM 181 N GLU A 13 0.658 -1.820 -6.203 1.00 0.00 N ATOM 182 CA GLU A 13 2.002 -2.303 -6.634 1.00 0.00 C ATOM 183 C GLU A 13 2.910 -2.295 -5.411 1.00 0.00 C ATOM 184 O GLU A 13 3.444 -3.310 -5.011 1.00 0.00 O ATOM 185 CB GLU A 13 2.572 -1.361 -7.691 1.00 0.00 C ATOM 186 CG GLU A 13 3.729 -2.047 -8.420 1.00 0.00 C ATOM 187 CD GLU A 13 4.780 -1.004 -8.802 1.00 0.00 C ATOM 188 OE1 GLU A 13 4.391 0.087 -9.187 1.00 0.00 O ATOM 189 OE2 GLU A 13 5.956 -1.314 -8.705 1.00 0.00 O ATOM 0 H GLU A 13 0.406 -0.886 -6.527 1.00 0.00 H new ATOM 0 HA GLU A 13 1.929 -3.305 -7.057 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.794 -1.083 -8.402 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.919 -0.440 -7.223 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.174 -2.810 -7.782 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.362 -2.553 -9.313 1.00 0.00 H new ATOM 196 N ALA A 14 3.065 -1.153 -4.794 1.00 0.00 N ATOM 197 CA ALA A 14 3.908 -1.082 -3.574 1.00 0.00 C ATOM 198 C ALA A 14 3.409 -2.146 -2.614 1.00 0.00 C ATOM 199 O ALA A 14 4.160 -2.942 -2.091 1.00 0.00 O ATOM 200 CB ALA A 14 3.758 0.293 -2.923 1.00 0.00 C ATOM 0 H ALA A 14 2.644 -0.271 -5.085 1.00 0.00 H new ATOM 0 HA ALA A 14 4.957 -1.241 -3.824 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.378 0.341 -2.028 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.074 1.064 -3.625 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.715 0.455 -2.651 1.00 0.00 H new ATOM 206 N LEU A 15 2.126 -2.166 -2.410 1.00 0.00 N ATOM 207 CA LEU A 15 1.518 -3.175 -1.513 1.00 0.00 C ATOM 208 C LEU A 15 1.737 -4.554 -2.117 1.00 0.00 C ATOM 209 O LEU A 15 2.077 -5.501 -1.441 1.00 0.00 O ATOM 210 CB LEU A 15 0.028 -2.889 -1.416 1.00 0.00 C ATOM 211 CG LEU A 15 -0.248 -2.035 -0.179 1.00 0.00 C ATOM 212 CD1 LEU A 15 -1.536 -1.261 -0.366 1.00 0.00 C ATOM 213 CD2 LEU A 15 -0.401 -2.940 1.035 1.00 0.00 C ATOM 0 H LEU A 15 1.465 -1.515 -2.834 1.00 0.00 H new ATOM 0 HA LEU A 15 1.968 -3.136 -0.521 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.313 -2.371 -2.312 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.529 -3.824 -1.357 1.00 0.00 H new ATOM 0 HG LEU A 15 0.582 -1.343 -0.033 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.728 -0.654 0.519 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.448 -0.613 -1.238 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.361 -1.958 -0.514 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.598 -2.333 1.919 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.232 -3.627 0.874 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.517 -3.509 1.183 1.00 0.00 H new ATOM 225 N TYR A 16 1.570 -4.653 -3.400 1.00 0.00 N ATOM 226 CA TYR A 16 1.785 -5.948 -4.099 1.00 0.00 C ATOM 227 C TYR A 16 3.229 -6.366 -3.858 1.00 0.00 C ATOM 228 O TYR A 16 3.586 -7.527 -3.913 1.00 0.00 O ATOM 229 CB TYR A 16 1.533 -5.728 -5.592 1.00 0.00 C ATOM 230 CG TYR A 16 2.246 -6.756 -6.418 1.00 0.00 C ATOM 231 CD1 TYR A 16 1.880 -8.100 -6.335 1.00 0.00 C ATOM 232 CD2 TYR A 16 3.270 -6.351 -7.276 1.00 0.00 C ATOM 233 CE1 TYR A 16 2.545 -9.051 -7.117 1.00 0.00 C ATOM 234 CE2 TYR A 16 3.938 -7.298 -8.060 1.00 0.00 C ATOM 235 CZ TYR A 16 3.577 -8.650 -7.981 1.00 0.00 C ATOM 236 OH TYR A 16 4.233 -9.588 -8.754 1.00 0.00 O ATOM 0 H TYR A 16 1.289 -3.881 -4.005 1.00 0.00 H new ATOM 0 HA TYR A 16 1.114 -6.725 -3.734 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.463 -5.774 -5.794 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.869 -4.731 -5.877 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.086 -8.405 -5.669 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.546 -5.309 -7.335 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.265 -10.092 -7.056 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.730 -6.988 -8.725 1.00 0.00 H new ATOM 0 HH TYR A 16 4.918 -9.144 -9.296 1.00 0.00 H new ATOM 246 N LEU A 17 4.050 -5.401 -3.587 1.00 0.00 N ATOM 247 CA LEU A 17 5.480 -5.660 -3.325 1.00 0.00 C ATOM 248 C LEU A 17 5.652 -6.041 -1.861 1.00 0.00 C ATOM 249 O LEU A 17 6.062 -7.133 -1.522 1.00 0.00 O ATOM 250 CB LEU A 17 6.235 -4.363 -3.597 1.00 0.00 C ATOM 251 CG LEU A 17 7.227 -4.540 -4.746 1.00 0.00 C ATOM 252 CD1 LEU A 17 6.607 -5.392 -5.859 1.00 0.00 C ATOM 253 CD2 LEU A 17 7.579 -3.165 -5.308 1.00 0.00 C ATOM 0 H LEU A 17 3.781 -4.419 -3.535 1.00 0.00 H new ATOM 0 HA LEU A 17 5.855 -6.467 -3.955 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.528 -3.570 -3.841 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.766 -4.051 -2.698 1.00 0.00 H new ATOM 0 HG LEU A 17 8.121 -5.040 -4.374 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.325 -5.509 -6.670 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.344 -6.373 -5.463 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.710 -4.901 -6.237 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.287 -3.278 -6.129 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.674 -2.679 -5.673 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.028 -2.555 -4.524 1.00 0.00 H new ATOM 265 N VAL A 18 5.341 -5.126 -1.001 1.00 0.00 N ATOM 266 CA VAL A 18 5.476 -5.384 0.465 1.00 0.00 C ATOM 267 C VAL A 18 4.735 -6.659 0.837 1.00 0.00 C ATOM 268 O VAL A 18 5.087 -7.342 1.780 1.00 0.00 O ATOM 269 CB VAL A 18 4.898 -4.224 1.287 1.00 0.00 C ATOM 270 CG1 VAL A 18 6.040 -3.400 1.853 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.022 -3.326 0.423 1.00 0.00 C ATOM 0 H VAL A 18 4.995 -4.198 -1.244 1.00 0.00 H new ATOM 0 HA VAL A 18 6.538 -5.484 0.688 1.00 0.00 H new ATOM 0 HB VAL A 18 4.288 -4.638 2.090 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.637 -2.574 2.438 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.661 -4.029 2.492 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.644 -3.005 1.036 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.625 -2.512 1.030 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.616 -2.914 -0.393 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.197 -3.908 0.013 1.00 0.00 H new ATOM 281 N CYS A 19 3.709 -6.986 0.117 1.00 0.00 N ATOM 282 CA CYS A 19 2.950 -8.220 0.449 1.00 0.00 C ATOM 283 C CYS A 19 3.553 -9.403 -0.296 1.00 0.00 C ATOM 284 O CYS A 19 4.172 -10.274 0.283 1.00 0.00 O ATOM 285 CB CYS A 19 1.480 -8.064 0.044 1.00 0.00 C ATOM 286 SG CYS A 19 0.445 -8.089 1.517 1.00 0.00 S ATOM 0 H CYS A 19 3.361 -6.458 -0.684 1.00 0.00 H new ATOM 0 HA CYS A 19 3.008 -8.391 1.524 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.338 -7.128 -0.497 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.190 -8.870 -0.631 1.00 0.00 H new ATOM 291 N GLY A 20 3.374 -9.434 -1.578 1.00 0.00 N ATOM 292 CA GLY A 20 3.929 -10.552 -2.391 1.00 0.00 C ATOM 293 C GLY A 20 3.217 -11.858 -2.029 1.00 0.00 C ATOM 294 O GLY A 20 2.548 -12.457 -2.848 1.00 0.00 O ATOM 0 H GLY A 20 2.863 -8.728 -2.108 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.802 -10.340 -3.453 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.000 -10.649 -2.211 1.00 0.00 H new ATOM 298 N GLU A 21 3.360 -12.310 -0.812 1.00 0.00 N ATOM 299 CA GLU A 21 2.695 -13.583 -0.408 1.00 0.00 C ATOM 300 C GLU A 21 1.958 -13.387 0.920 1.00 0.00 C ATOM 301 O GLU A 21 1.339 -14.298 1.436 1.00 0.00 O ATOM 302 CB GLU A 21 3.753 -14.677 -0.241 1.00 0.00 C ATOM 303 CG GLU A 21 3.365 -15.896 -1.077 1.00 0.00 C ATOM 304 CD GLU A 21 3.726 -17.173 -0.313 1.00 0.00 C ATOM 305 OE1 GLU A 21 2.991 -17.523 0.595 1.00 0.00 O ATOM 306 OE2 GLU A 21 4.733 -17.776 -0.648 1.00 0.00 O ATOM 0 H GLU A 21 3.907 -11.854 -0.082 1.00 0.00 H new ATOM 0 HA GLU A 21 1.980 -13.874 -1.178 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.729 -14.304 -0.553 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.840 -14.956 0.809 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.297 -15.878 -1.292 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.884 -15.874 -2.035 1.00 0.00 H new ATOM 313 N ARG A 22 2.023 -12.213 1.482 1.00 0.00 N ATOM 314 CA ARG A 22 1.330 -11.969 2.781 1.00 0.00 C ATOM 315 C ARG A 22 -0.167 -11.776 2.544 1.00 0.00 C ATOM 316 O ARG A 22 -0.949 -11.727 3.472 1.00 0.00 O ATOM 317 CB ARG A 22 1.902 -10.709 3.432 1.00 0.00 C ATOM 318 CG ARG A 22 3.425 -10.825 3.515 1.00 0.00 C ATOM 319 CD ARG A 22 3.877 -10.621 4.962 1.00 0.00 C ATOM 320 NE ARG A 22 5.281 -11.094 5.115 1.00 0.00 N ATOM 321 CZ ARG A 22 6.247 -10.231 5.274 1.00 0.00 C ATOM 322 NH1 ARG A 22 6.328 -9.539 6.379 1.00 0.00 N ATOM 323 NH2 ARG A 22 7.128 -10.057 4.328 1.00 0.00 N ATOM 0 H ARG A 22 2.525 -11.411 1.100 1.00 0.00 H new ATOM 0 HA ARG A 22 1.484 -12.827 3.435 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.625 -9.829 2.852 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.482 -10.579 4.429 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.745 -11.804 3.158 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.892 -10.082 2.869 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.806 -9.567 5.231 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.222 -11.168 5.640 1.00 0.00 H new ATOM 0 HE ARG A 22 5.488 -12.093 5.096 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.637 -9.673 7.117 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.083 -8.864 6.504 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.062 -10.595 3.464 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.883 -9.383 4.452 1.00 0.00 H new ATOM 337 N GLY A 23 -0.577 -11.657 1.311 1.00 0.00 N ATOM 338 CA GLY A 23 -2.026 -11.457 1.031 1.00 0.00 C ATOM 339 C GLY A 23 -2.442 -10.078 1.544 1.00 0.00 C ATOM 340 O GLY A 23 -2.795 -9.913 2.694 1.00 0.00 O ATOM 0 H GLY A 23 0.026 -11.689 0.489 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.218 -11.535 -0.039 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.615 -12.234 1.518 1.00 0.00 H new ATOM 344 N PHE A 24 -2.388 -9.084 0.702 1.00 0.00 N ATOM 345 CA PHE A 24 -2.764 -7.713 1.143 1.00 0.00 C ATOM 346 C PHE A 24 -4.272 -7.503 0.986 1.00 0.00 C ATOM 347 O PHE A 24 -5.002 -8.389 0.587 1.00 0.00 O ATOM 348 CB PHE A 24 -2.007 -6.681 0.287 1.00 0.00 C ATOM 349 CG PHE A 24 -2.914 -6.129 -0.793 1.00 0.00 C ATOM 350 CD1 PHE A 24 -3.544 -6.998 -1.698 1.00 0.00 C ATOM 351 CD2 PHE A 24 -3.139 -4.753 -0.872 1.00 0.00 C ATOM 352 CE1 PHE A 24 -4.394 -6.481 -2.683 1.00 0.00 C ATOM 353 CE2 PHE A 24 -3.988 -4.235 -1.855 1.00 0.00 C ATOM 354 CZ PHE A 24 -4.616 -5.100 -2.762 1.00 0.00 C ATOM 0 H PHE A 24 -2.099 -9.162 -0.273 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.499 -7.588 2.193 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.646 -5.869 0.918 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.131 -7.146 -0.166 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.373 -8.063 -1.634 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.656 -4.087 -0.172 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.879 -7.147 -3.382 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.160 -3.170 -1.915 1.00 0.00 H new ATOM 0 HZ PHE A 24 -5.271 -4.701 -3.522 1.00 0.00 H new ATOM 364 N PHE A 25 -4.725 -6.317 1.275 1.00 0.00 N ATOM 365 CA PHE A 25 -6.169 -6.012 1.122 1.00 0.00 C ATOM 366 C PHE A 25 -6.367 -4.504 1.093 1.00 0.00 C ATOM 367 O PHE A 25 -5.456 -3.735 1.327 1.00 0.00 O ATOM 368 CB PHE A 25 -6.951 -6.591 2.294 1.00 0.00 C ATOM 369 CG PHE A 25 -6.471 -5.946 3.569 1.00 0.00 C ATOM 370 CD1 PHE A 25 -6.812 -4.616 3.856 1.00 0.00 C ATOM 371 CD2 PHE A 25 -5.679 -6.675 4.460 1.00 0.00 C ATOM 372 CE1 PHE A 25 -6.358 -4.019 5.039 1.00 0.00 C ATOM 373 CE2 PHE A 25 -5.225 -6.080 5.643 1.00 0.00 C ATOM 374 CZ PHE A 25 -5.563 -4.751 5.933 1.00 0.00 C ATOM 0 H PHE A 25 -4.153 -5.543 1.612 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.528 -6.454 0.192 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.018 -6.412 2.160 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.812 -7.671 2.343 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -7.423 -4.053 3.166 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.417 -7.698 4.236 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -6.620 -2.995 5.263 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.615 -6.645 6.332 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.211 -4.291 6.845 1.00 0.00 H new ATOM 384 N TYR A 26 -7.564 -4.085 0.836 1.00 0.00 N ATOM 385 CA TYR A 26 -7.866 -2.636 0.818 1.00 0.00 C ATOM 386 C TYR A 26 -8.788 -2.357 2.008 1.00 0.00 C ATOM 387 O TYR A 26 -9.829 -2.969 2.148 1.00 0.00 O ATOM 388 CB TYR A 26 -8.585 -2.298 -0.483 1.00 0.00 C ATOM 389 CG TYR A 26 -7.852 -1.209 -1.240 1.00 0.00 C ATOM 390 CD1 TYR A 26 -6.521 -1.393 -1.651 1.00 0.00 C ATOM 391 CD2 TYR A 26 -8.521 -0.020 -1.556 1.00 0.00 C ATOM 392 CE1 TYR A 26 -5.866 -0.382 -2.374 1.00 0.00 C ATOM 393 CE2 TYR A 26 -7.868 0.985 -2.282 1.00 0.00 C ATOM 394 CZ TYR A 26 -6.543 0.803 -2.691 1.00 0.00 C ATOM 395 OH TYR A 26 -5.903 1.793 -3.408 1.00 0.00 O ATOM 0 H TYR A 26 -8.358 -4.692 0.635 1.00 0.00 H new ATOM 0 HA TYR A 26 -6.958 -2.036 0.885 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -8.660 -3.191 -1.104 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -9.603 -1.974 -0.267 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.003 -2.310 -1.412 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -9.544 0.123 -1.239 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.841 -0.518 -2.685 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -8.388 1.900 -2.526 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.565 2.430 -3.748 1.00 0.00 H new ATOM 518 N ARG A 36 -8.267 5.682 2.006 1.00 0.00 N ATOM 519 CA ARG A 36 -7.653 7.037 1.942 1.00 0.00 C ATOM 520 C ARG A 36 -6.548 7.212 2.981 1.00 0.00 C ATOM 521 O ARG A 36 -5.644 7.998 2.786 1.00 0.00 O ATOM 522 CB ARG A 36 -8.731 8.094 2.126 1.00 0.00 C ATOM 523 CG ARG A 36 -9.110 8.196 3.605 1.00 0.00 C ATOM 524 CD ARG A 36 -8.781 9.598 4.121 1.00 0.00 C ATOM 525 NE ARG A 36 -10.004 10.212 4.711 1.00 0.00 N ATOM 526 CZ ARG A 36 -9.972 11.442 5.146 1.00 0.00 C ATOM 527 NH1 ARG A 36 -8.827 12.038 5.334 1.00 0.00 N ATOM 528 NH2 ARG A 36 -11.086 12.076 5.393 1.00 0.00 N ATOM 0 HA ARG A 36 -7.192 7.154 0.961 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -8.373 9.058 1.766 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.609 7.838 1.533 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.172 7.990 3.734 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -8.567 7.448 4.183 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -7.991 9.545 4.870 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -8.407 10.218 3.306 1.00 0.00 H new ATOM 0 HE ARG A 36 -10.866 9.671 4.775 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -7.956 11.543 5.141 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -8.802 12.999 5.674 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.981 11.610 5.246 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -11.061 13.037 5.733 1.00 0.00 H new ATOM 542 N GLY A 37 -6.547 6.481 4.050 1.00 0.00 N ATOM 543 CA GLY A 37 -5.420 6.639 5.004 1.00 0.00 C ATOM 544 C GLY A 37 -4.160 6.446 4.171 1.00 0.00 C ATOM 545 O GLY A 37 -3.194 7.176 4.269 1.00 0.00 O ATOM 0 H GLY A 37 -7.258 5.795 4.304 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.436 7.623 5.472 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.478 5.904 5.807 1.00 0.00 H new ATOM 549 N ILE A 38 -4.214 5.468 3.312 1.00 0.00 N ATOM 550 CA ILE A 38 -3.095 5.176 2.391 1.00 0.00 C ATOM 551 C ILE A 38 -3.341 5.899 1.067 1.00 0.00 C ATOM 552 O ILE A 38 -2.484 6.581 0.540 1.00 0.00 O ATOM 553 CB ILE A 38 -3.071 3.675 2.153 1.00 0.00 C ATOM 554 CG1 ILE A 38 -3.313 2.965 3.483 1.00 0.00 C ATOM 555 CG2 ILE A 38 -1.725 3.262 1.581 1.00 0.00 C ATOM 556 CD1 ILE A 38 -4.648 2.236 3.424 1.00 0.00 C ATOM 0 H ILE A 38 -5.014 4.844 3.212 1.00 0.00 H new ATOM 0 HA ILE A 38 -2.146 5.509 2.812 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.849 3.401 1.441 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.508 2.259 3.684 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -3.315 3.687 4.300 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.716 2.185 1.413 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -1.558 3.778 0.635 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.935 3.526 2.283 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -4.827 1.727 4.371 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -5.447 2.955 3.242 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.627 1.504 2.617 1.00 0.00 H new ATOM 568 N VAL A 39 -4.515 5.729 0.524 1.00 0.00 N ATOM 569 CA VAL A 39 -4.856 6.373 -0.778 1.00 0.00 C ATOM 570 C VAL A 39 -4.773 7.889 -0.653 1.00 0.00 C ATOM 571 O VAL A 39 -4.473 8.577 -1.599 1.00 0.00 O ATOM 572 CB VAL A 39 -6.264 5.957 -1.210 1.00 0.00 C ATOM 573 CG1 VAL A 39 -6.806 6.958 -2.233 1.00 0.00 C ATOM 574 CG2 VAL A 39 -6.198 4.570 -1.848 1.00 0.00 C ATOM 0 H VAL A 39 -5.261 5.165 0.931 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.141 6.046 -1.533 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.922 5.937 -0.341 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.809 6.659 -2.539 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -6.844 7.951 -1.785 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -6.152 6.978 -3.105 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.197 4.265 -2.159 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.541 4.600 -2.717 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -5.809 3.854 -1.124 1.00 0.00 H new ATOM 584 N GLU A 40 -5.023 8.413 0.501 1.00 0.00 N ATOM 585 CA GLU A 40 -4.930 9.883 0.675 1.00 0.00 C ATOM 586 C GLU A 40 -3.514 10.215 1.123 1.00 0.00 C ATOM 587 O GLU A 40 -3.096 11.356 1.133 1.00 0.00 O ATOM 588 CB GLU A 40 -5.929 10.357 1.732 1.00 0.00 C ATOM 589 CG GLU A 40 -6.662 11.598 1.222 1.00 0.00 C ATOM 590 CD GLU A 40 -7.580 12.137 2.321 1.00 0.00 C ATOM 591 OE1 GLU A 40 -7.168 12.121 3.469 1.00 0.00 O ATOM 592 OE2 GLU A 40 -8.679 12.553 1.996 1.00 0.00 O ATOM 0 H GLU A 40 -5.289 7.890 1.336 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.162 10.384 -0.265 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.644 9.565 1.953 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.409 10.586 2.662 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.943 12.362 0.927 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.246 11.350 0.335 1.00 0.00 H new ATOM 599 N GLN A 41 -2.776 9.210 1.506 1.00 0.00 N ATOM 600 CA GLN A 41 -1.390 9.430 1.974 1.00 0.00 C ATOM 601 C GLN A 41 -0.418 9.328 0.792 1.00 0.00 C ATOM 602 O GLN A 41 -0.200 10.286 0.077 1.00 0.00 O ATOM 603 CB GLN A 41 -1.072 8.365 3.030 1.00 0.00 C ATOM 604 CG GLN A 41 0.420 8.396 3.367 1.00 0.00 C ATOM 605 CD GLN A 41 0.613 8.950 4.780 1.00 0.00 C ATOM 606 OE1 GLN A 41 1.035 8.239 5.671 1.00 0.00 O ATOM 607 NE2 GLN A 41 0.316 10.196 5.024 1.00 0.00 N ATOM 0 H GLN A 41 -3.083 8.237 1.513 1.00 0.00 H new ATOM 0 HA GLN A 41 -1.285 10.424 2.409 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -1.661 8.545 3.929 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -1.350 7.378 2.659 1.00 0.00 H new ATOM 0 HG2 GLN A 41 0.840 7.393 3.298 1.00 0.00 H new ATOM 0 HG3 GLN A 41 0.954 9.015 2.646 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -0.038 10.792 4.276 1.00 0.00 H new ATOM 0 HE22 GLN A 41 0.438 10.575 5.963 1.00 0.00 H new ATOM 616 N CYS A 42 0.167 8.179 0.586 1.00 0.00 N ATOM 617 CA CYS A 42 1.127 8.011 -0.547 1.00 0.00 C ATOM 618 C CYS A 42 0.611 8.749 -1.784 1.00 0.00 C ATOM 619 O CYS A 42 1.381 9.196 -2.610 1.00 0.00 O ATOM 620 CB CYS A 42 1.303 6.524 -0.854 1.00 0.00 C ATOM 621 SG CYS A 42 3.052 6.100 -0.643 1.00 0.00 S ATOM 0 H CYS A 42 0.022 7.345 1.155 1.00 0.00 H new ATOM 0 HA CYS A 42 2.092 8.433 -0.267 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.684 5.923 -0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.980 6.306 -1.872 1.00 0.00 H new ATOM 626 N CYS A 43 -0.679 8.898 -1.924 1.00 0.00 N ATOM 627 CA CYS A 43 -1.204 9.620 -3.116 1.00 0.00 C ATOM 628 C CYS A 43 -0.944 11.117 -2.958 1.00 0.00 C ATOM 629 O CYS A 43 -0.294 11.736 -3.777 1.00 0.00 O ATOM 630 CB CYS A 43 -2.705 9.385 -3.236 1.00 0.00 C ATOM 631 SG CYS A 43 -3.287 9.953 -4.851 1.00 0.00 S ATOM 0 H CYS A 43 -1.384 8.555 -1.272 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.703 9.250 -4.011 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.928 8.325 -3.111 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.230 9.917 -2.442 1.00 0.00 H new ATOM 636 N HIS A 44 -1.446 11.703 -1.908 1.00 0.00 N ATOM 637 CA HIS A 44 -1.232 13.159 -1.693 1.00 0.00 C ATOM 638 C HIS A 44 0.158 13.378 -1.101 1.00 0.00 C ATOM 639 O HIS A 44 0.900 14.240 -1.529 1.00 0.00 O ATOM 640 CB HIS A 44 -2.294 13.690 -0.730 1.00 0.00 C ATOM 641 CG HIS A 44 -3.655 13.323 -1.249 1.00 0.00 C ATOM 642 ND1 HIS A 44 -4.252 12.104 -1.426 1.00 0.00 N flip ATOM 643 CD2 HIS A 44 -4.550 14.287 -1.662 1.00 0.00 C flip ATOM 644 CE1 HIS A 44 -5.513 12.301 -1.947 1.00 0.00 C flip ATOM 645 NE2 HIS A 44 -5.650 13.636 -2.072 1.00 0.00 N flip ATOM 0 H HIS A 44 -1.996 11.235 -1.188 1.00 0.00 H new ATOM 0 HA HIS A 44 -1.310 13.690 -2.642 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.144 13.269 0.264 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.207 14.772 -0.634 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.396 15.356 -1.657 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.240 11.544 -2.202 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -6.486 14.095 -2.433 1.00 0.00 H new ATOM 653 N SER A 45 0.517 12.594 -0.123 1.00 0.00 N ATOM 654 CA SER A 45 1.861 12.740 0.499 1.00 0.00 C ATOM 655 C SER A 45 2.744 11.571 0.041 1.00 0.00 C ATOM 656 O SER A 45 2.879 11.322 -1.141 1.00 0.00 O ATOM 657 CB SER A 45 1.714 12.732 2.022 1.00 0.00 C ATOM 658 OG SER A 45 2.953 13.103 2.615 1.00 0.00 O ATOM 0 H SER A 45 -0.065 11.856 0.273 1.00 0.00 H new ATOM 0 HA SER A 45 2.322 13.680 0.196 1.00 0.00 H new ATOM 0 HB2 SER A 45 0.930 13.425 2.327 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.415 11.741 2.365 1.00 0.00 H new ATOM 0 HG SER A 45 2.862 13.101 3.591 1.00 0.00 H new ATOM 664 N ILE A 46 3.344 10.846 0.950 1.00 0.00 N ATOM 665 CA ILE A 46 4.203 9.704 0.528 1.00 0.00 C ATOM 666 C ILE A 46 4.183 8.621 1.609 1.00 0.00 C ATOM 667 O ILE A 46 3.776 8.847 2.732 1.00 0.00 O ATOM 668 CB ILE A 46 5.654 10.195 0.328 1.00 0.00 C ATOM 669 CG1 ILE A 46 5.811 10.890 -1.031 1.00 0.00 C ATOM 670 CG2 ILE A 46 6.624 9.015 0.389 1.00 0.00 C ATOM 671 CD1 ILE A 46 5.564 12.386 -0.862 1.00 0.00 C ATOM 0 H ILE A 46 3.276 10.995 1.957 1.00 0.00 H new ATOM 0 HA ILE A 46 3.823 9.294 -0.408 1.00 0.00 H new ATOM 0 HB ILE A 46 5.879 10.904 1.125 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.811 10.717 -1.428 1.00 0.00 H new ATOM 0 HG13 ILE A 46 5.106 10.472 -1.750 1.00 0.00 H new ATOM 0 HG21 ILE A 46 7.643 9.374 0.247 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.543 8.528 1.361 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.378 8.301 -0.397 1.00 0.00 H new ATOM 0 HD11 ILE A 46 5.675 12.884 -1.825 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.555 12.548 -0.484 1.00 0.00 H new ATOM 0 HD13 ILE A 46 6.286 12.797 -0.156 1.00 0.00 H new ATOM 683 N CYS A 47 4.648 7.452 1.271 1.00 0.00 N ATOM 684 CA CYS A 47 4.694 6.339 2.265 1.00 0.00 C ATOM 685 C CYS A 47 5.807 5.375 1.855 1.00 0.00 C ATOM 686 O CYS A 47 6.465 5.575 0.854 1.00 0.00 O ATOM 687 CB CYS A 47 3.344 5.611 2.317 1.00 0.00 C ATOM 688 SG CYS A 47 3.078 4.680 0.790 1.00 0.00 S ATOM 0 H CYS A 47 5.001 7.216 0.344 1.00 0.00 H new ATOM 0 HA CYS A 47 4.895 6.736 3.260 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.319 4.936 3.172 1.00 0.00 H new ATOM 0 HB3 CYS A 47 2.539 6.332 2.457 1.00 0.00 H new ATOM 693 N SER A 48 6.047 4.342 2.615 1.00 0.00 N ATOM 694 CA SER A 48 7.148 3.407 2.236 1.00 0.00 C ATOM 695 C SER A 48 6.738 1.956 2.479 1.00 0.00 C ATOM 696 O SER A 48 5.793 1.671 3.179 1.00 0.00 O ATOM 697 CB SER A 48 8.390 3.730 3.063 1.00 0.00 C ATOM 698 OG SER A 48 8.224 4.999 3.681 1.00 0.00 O ATOM 0 H SER A 48 5.540 4.106 3.468 1.00 0.00 H new ATOM 0 HA SER A 48 7.362 3.532 1.174 1.00 0.00 H new ATOM 0 HB2 SER A 48 8.547 2.962 3.820 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.274 3.736 2.426 1.00 0.00 H new ATOM 0 HG SER A 48 7.619 4.913 4.447 1.00 0.00 H new ATOM 704 N LEU A 49 7.458 1.039 1.897 1.00 0.00 N ATOM 705 CA LEU A 49 7.139 -0.404 2.071 1.00 0.00 C ATOM 706 C LEU A 49 6.716 -0.673 3.506 1.00 0.00 C ATOM 707 O LEU A 49 5.809 -1.430 3.775 1.00 0.00 O ATOM 708 CB LEU A 49 8.388 -1.229 1.769 1.00 0.00 C ATOM 709 CG LEU A 49 8.479 -1.543 0.274 1.00 0.00 C ATOM 710 CD1 LEU A 49 7.941 -0.373 -0.558 1.00 0.00 C ATOM 711 CD2 LEU A 49 9.943 -1.783 -0.082 1.00 0.00 C ATOM 0 H LEU A 49 8.263 1.231 1.301 1.00 0.00 H new ATOM 0 HA LEU A 49 6.329 -0.675 1.395 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.276 -0.683 2.086 1.00 0.00 H new ATOM 0 HB3 LEU A 49 8.364 -2.157 2.340 1.00 0.00 H new ATOM 0 HG LEU A 49 7.880 -2.427 0.055 1.00 0.00 H new ATOM 0 HD11 LEU A 49 8.015 -0.616 -1.618 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.898 -0.192 -0.299 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.528 0.522 -0.350 1.00 0.00 H new ATOM 0 HD21 LEU A 49 10.027 -2.008 -1.145 1.00 0.00 H new ATOM 0 HD22 LEU A 49 10.524 -0.890 0.146 1.00 0.00 H new ATOM 0 HD23 LEU A 49 10.326 -2.623 0.498 1.00 0.00 H new ATOM 723 N TYR A 50 7.378 -0.049 4.425 1.00 0.00 N ATOM 724 CA TYR A 50 7.033 -0.255 5.859 1.00 0.00 C ATOM 725 C TYR A 50 5.611 0.246 6.093 1.00 0.00 C ATOM 726 O TYR A 50 4.817 -0.373 6.773 1.00 0.00 O ATOM 727 CB TYR A 50 8.029 0.504 6.751 1.00 0.00 C ATOM 728 CG TYR A 50 7.633 1.960 6.874 1.00 0.00 C ATOM 729 CD1 TYR A 50 6.558 2.325 7.697 1.00 0.00 C ATOM 730 CD2 TYR A 50 8.341 2.943 6.171 1.00 0.00 C ATOM 731 CE1 TYR A 50 6.191 3.672 7.815 1.00 0.00 C ATOM 732 CE2 TYR A 50 7.975 4.290 6.291 1.00 0.00 C ATOM 733 CZ TYR A 50 6.899 4.654 7.112 1.00 0.00 C ATOM 734 OH TYR A 50 6.537 5.981 7.228 1.00 0.00 O ATOM 0 H TYR A 50 8.147 0.598 4.251 1.00 0.00 H new ATOM 0 HA TYR A 50 7.091 -1.314 6.112 1.00 0.00 H new ATOM 0 HB2 TYR A 50 8.062 0.046 7.740 1.00 0.00 H new ATOM 0 HB3 TYR A 50 9.032 0.429 6.331 1.00 0.00 H new ATOM 0 HD1 TYR A 50 6.013 1.567 8.240 1.00 0.00 H new ATOM 0 HD2 TYR A 50 9.169 2.663 5.537 1.00 0.00 H new ATOM 0 HE1 TYR A 50 5.362 3.953 8.448 1.00 0.00 H new ATOM 0 HE2 TYR A 50 8.522 5.048 5.751 1.00 0.00 H new ATOM 0 HH TYR A 50 5.560 6.053 7.246 1.00 0.00 H new ATOM 744 N GLN A 51 5.293 1.361 5.511 1.00 0.00 N ATOM 745 CA GLN A 51 3.930 1.930 5.655 1.00 0.00 C ATOM 746 C GLN A 51 2.935 0.995 4.970 1.00 0.00 C ATOM 747 O GLN A 51 1.886 0.687 5.499 1.00 0.00 O ATOM 748 CB GLN A 51 3.894 3.306 4.983 1.00 0.00 C ATOM 749 CG GLN A 51 2.743 4.133 5.552 1.00 0.00 C ATOM 750 CD GLN A 51 3.081 4.574 6.979 1.00 0.00 C ATOM 751 OE1 GLN A 51 3.568 5.667 7.189 1.00 0.00 O ATOM 752 NE2 GLN A 51 2.841 3.764 7.974 1.00 0.00 N ATOM 0 H GLN A 51 5.928 1.911 4.933 1.00 0.00 H new ATOM 0 HA GLN A 51 3.669 2.034 6.708 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.840 3.824 5.144 1.00 0.00 H new ATOM 0 HB3 GLN A 51 3.773 3.191 3.906 1.00 0.00 H new ATOM 0 HG2 GLN A 51 2.564 5.006 4.924 1.00 0.00 H new ATOM 0 HG3 GLN A 51 1.825 3.546 5.550 1.00 0.00 H new ATOM 0 HE21 GLN A 51 2.432 2.846 7.797 1.00 0.00 H new ATOM 0 HE22 GLN A 51 3.062 4.049 8.928 1.00 0.00 H new ATOM 761 N LEU A 52 3.267 0.527 3.798 1.00 0.00 N ATOM 762 CA LEU A 52 2.356 -0.403 3.078 1.00 0.00 C ATOM 763 C LEU A 52 2.454 -1.782 3.725 1.00 0.00 C ATOM 764 O LEU A 52 1.550 -2.587 3.642 1.00 0.00 O ATOM 765 CB LEU A 52 2.772 -0.487 1.608 1.00 0.00 C ATOM 766 CG LEU A 52 2.675 0.901 0.973 1.00 0.00 C ATOM 767 CD1 LEU A 52 4.072 1.384 0.579 1.00 0.00 C ATOM 768 CD2 LEU A 52 1.793 0.828 -0.276 1.00 0.00 C ATOM 0 H LEU A 52 4.133 0.750 3.308 1.00 0.00 H new ATOM 0 HA LEU A 52 1.329 -0.042 3.135 1.00 0.00 H new ATOM 0 HB2 LEU A 52 3.791 -0.865 1.528 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.129 -1.188 1.076 1.00 0.00 H new ATOM 0 HG LEU A 52 2.239 1.597 1.690 1.00 0.00 H new ATOM 0 HD11 LEU A 52 4.001 2.373 0.127 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.703 1.435 1.466 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.509 0.688 -0.137 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.723 1.816 -0.730 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.231 0.131 -0.990 1.00 0.00 H new ATOM 0 HD23 LEU A 52 0.797 0.485 0.002 1.00 0.00 H new ATOM 780 N GLU A 53 3.547 -2.051 4.384 1.00 0.00 N ATOM 781 CA GLU A 53 3.703 -3.368 5.056 1.00 0.00 C ATOM 782 C GLU A 53 2.599 -3.507 6.094 1.00 0.00 C ATOM 783 O GLU A 53 2.136 -4.588 6.395 1.00 0.00 O ATOM 784 CB GLU A 53 5.066 -3.446 5.747 1.00 0.00 C ATOM 785 CG GLU A 53 5.378 -4.901 6.098 1.00 0.00 C ATOM 786 CD GLU A 53 6.276 -4.951 7.336 1.00 0.00 C ATOM 787 OE1 GLU A 53 5.803 -4.592 8.402 1.00 0.00 O ATOM 788 OE2 GLU A 53 7.422 -5.346 7.197 1.00 0.00 O ATOM 0 H GLU A 53 4.338 -1.415 4.485 1.00 0.00 H new ATOM 0 HA GLU A 53 3.638 -4.170 4.321 1.00 0.00 H new ATOM 0 HB2 GLU A 53 5.840 -3.045 5.093 1.00 0.00 H new ATOM 0 HB3 GLU A 53 5.063 -2.836 6.650 1.00 0.00 H new ATOM 0 HG2 GLU A 53 4.453 -5.446 6.285 1.00 0.00 H new ATOM 0 HG3 GLU A 53 5.872 -5.390 5.258 1.00 0.00 H new ATOM 795 N ASN A 54 2.169 -2.405 6.638 1.00 0.00 N ATOM 796 CA ASN A 54 1.084 -2.447 7.652 1.00 0.00 C ATOM 797 C ASN A 54 -0.263 -2.325 6.945 1.00 0.00 C ATOM 798 O ASN A 54 -1.307 -2.496 7.546 1.00 0.00 O ATOM 799 CB ASN A 54 1.257 -1.286 8.633 1.00 0.00 C ATOM 800 CG ASN A 54 2.341 -1.637 9.655 1.00 0.00 C ATOM 801 OD1 ASN A 54 2.402 -2.752 10.133 1.00 0.00 O ATOM 802 ND2 ASN A 54 3.206 -0.726 10.011 1.00 0.00 N ATOM 0 H ASN A 54 2.524 -1.474 6.422 1.00 0.00 H new ATOM 0 HA ASN A 54 1.127 -3.388 8.200 1.00 0.00 H new ATOM 0 HB2 ASN A 54 1.530 -0.379 8.094 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.315 -1.083 9.142 1.00 0.00 H new ATOM 0 HD21 ASN A 54 3.933 -0.951 10.690 1.00 0.00 H new ATOM 0 HD22 ASN A 54 3.155 0.210 9.610 1.00 0.00 H new ATOM 809 N TYR A 55 -0.256 -2.032 5.671 1.00 0.00 N ATOM 810 CA TYR A 55 -1.538 -1.903 4.937 1.00 0.00 C ATOM 811 C TYR A 55 -1.894 -3.286 4.380 1.00 0.00 C ATOM 812 O TYR A 55 -2.898 -3.470 3.723 1.00 0.00 O ATOM 813 CB TYR A 55 -1.332 -0.930 3.776 1.00 0.00 C ATOM 814 CG TYR A 55 -1.194 0.479 4.307 1.00 0.00 C ATOM 815 CD1 TYR A 55 -1.811 0.855 5.510 1.00 0.00 C ATOM 816 CD2 TYR A 55 -0.424 1.414 3.596 1.00 0.00 C ATOM 817 CE1 TYR A 55 -1.664 2.161 5.996 1.00 0.00 C ATOM 818 CE2 TYR A 55 -0.278 2.719 4.085 1.00 0.00 C ATOM 819 CZ TYR A 55 -0.898 3.092 5.282 1.00 0.00 C ATOM 820 OH TYR A 55 -0.754 4.378 5.763 1.00 0.00 O ATOM 0 H TYR A 55 0.583 -1.878 5.112 1.00 0.00 H new ATOM 0 HA TYR A 55 -2.333 -1.538 5.587 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -0.440 -1.205 3.213 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.175 -0.988 3.087 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -2.400 0.137 6.062 1.00 0.00 H new ATOM 0 HD2 TYR A 55 0.056 1.127 2.672 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -2.141 2.450 6.921 1.00 0.00 H new ATOM 0 HE2 TYR A 55 0.314 3.437 3.537 1.00 0.00 H new ATOM 0 HH TYR A 55 -0.192 4.896 5.150 1.00 0.00 H new ATOM 830 N CYS A 56 -1.050 -4.256 4.632 1.00 0.00 N ATOM 831 CA CYS A 56 -1.288 -5.631 4.120 1.00 0.00 C ATOM 832 C CYS A 56 -2.085 -6.450 5.134 1.00 0.00 C ATOM 833 O CYS A 56 -2.667 -5.919 6.059 1.00 0.00 O ATOM 834 CB CYS A 56 0.065 -6.298 3.893 1.00 0.00 C ATOM 835 SG CYS A 56 0.498 -6.177 2.149 1.00 0.00 S ATOM 0 H CYS A 56 -0.196 -4.147 5.179 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.856 -5.579 3.191 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.829 -5.817 4.504 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.025 -7.344 4.199 1.00 0.00 H new ATOM 840 N ASN A 57 -2.109 -7.747 4.961 1.00 0.00 N ATOM 841 CA ASN A 57 -2.861 -8.624 5.902 1.00 0.00 C ATOM 842 C ASN A 57 -2.667 -8.134 7.339 1.00 0.00 C ATOM 843 O ASN A 57 -3.656 -8.009 8.041 1.00 0.00 O ATOM 844 CB ASN A 57 -2.343 -10.059 5.782 1.00 0.00 C ATOM 845 CG ASN A 57 -3.504 -11.037 5.966 1.00 0.00 C ATOM 846 OD1 ASN A 57 -3.865 -11.367 7.078 1.00 0.00 O ATOM 847 ND2 ASN A 57 -4.108 -11.518 4.914 1.00 0.00 N ATOM 848 OXT ASN A 57 -1.530 -7.893 7.713 1.00 0.00 O ATOM 0 H ASN A 57 -1.636 -8.237 4.202 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.921 -8.592 5.652 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -1.878 -10.209 4.808 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -1.575 -10.244 6.533 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -4.883 -12.171 5.025 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -3.805 -11.241 3.980 1.00 0.00 H new