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 Single : A 3 ASN :FLIP amide:sc= -0.158 F(o=-0.84,f=-0.16) USER MOD Single : A 4 GLN : amide:sc= -0.953 X(o=-0.95,f=-1.1!) USER MOD Single : A 5 HIS : no HE2:sc= -8.96! C(o=-9!,f=-12!) 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 121:sc= -4.76! USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 44 HIS :FLIP no HD1:sc= -3.05! C(o=-7.5!,f=-3.1!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= -1.05 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -0.0265 K(o=-0.026,f=-3!) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=-0.096) USER MOD ----------------------------------------------------------------- ATOM 23 N VAL A 2 10.680 4.213 -2.327 1.00 0.00 N ATOM 24 CA VAL A 2 11.077 5.048 -1.155 1.00 0.00 C ATOM 25 C VAL A 2 10.057 6.163 -0.919 1.00 0.00 C ATOM 26 O VAL A 2 8.965 6.144 -1.435 1.00 0.00 O ATOM 27 CB VAL A 2 12.452 5.666 -1.419 1.00 0.00 C ATOM 28 CG1 VAL A 2 13.513 4.573 -1.357 1.00 0.00 C ATOM 29 CG2 VAL A 2 12.467 6.314 -2.805 1.00 0.00 C ATOM 0 HA VAL A 2 11.115 4.415 -0.268 1.00 0.00 H new ATOM 0 HB VAL A 2 12.662 6.425 -0.665 1.00 0.00 H new ATOM 0 HG11 VAL A 2 14.495 5.008 -1.544 1.00 0.00 H new ATOM 0 HG12 VAL A 2 13.503 4.112 -0.369 1.00 0.00 H new ATOM 0 HG13 VAL A 2 13.301 3.817 -2.113 1.00 0.00 H new ATOM 0 HG21 VAL A 2 13.447 6.753 -2.991 1.00 0.00 H new ATOM 0 HG22 VAL A 2 12.259 5.558 -3.562 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.706 7.093 -2.851 1.00 0.00 H new ATOM 39 N ASN A 3 10.406 7.130 -0.130 1.00 0.00 N ATOM 40 CA ASN A 3 9.450 8.236 0.147 1.00 0.00 C ATOM 41 C ASN A 3 8.945 8.831 -1.161 1.00 0.00 C ATOM 42 O ASN A 3 9.498 9.778 -1.684 1.00 0.00 O ATOM 43 CB ASN A 3 10.144 9.327 0.965 1.00 0.00 C ATOM 44 CG ASN A 3 9.769 9.180 2.441 1.00 0.00 C ATOM 45 OD1 ASN A 3 9.414 8.010 2.898 1.00 0.00 O flip ATOM 46 ND2 ASN A 3 9.801 10.139 3.186 1.00 0.00 N flip ATOM 0 H ASN A 3 11.310 7.207 0.337 1.00 0.00 H new ATOM 0 HA ASN A 3 8.606 7.838 0.710 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.225 9.253 0.845 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.849 10.311 0.601 1.00 0.00 H new ATOM 0 HD21 ASN A 3 10.078 11.053 2.829 1.00 0.00 H new ATOM 0 HD22 ASN A 3 9.550 10.030 4.169 1.00 0.00 H new ATOM 53 N GLN A 4 7.882 8.291 -1.687 1.00 0.00 N ATOM 54 CA GLN A 4 7.332 8.835 -2.951 1.00 0.00 C ATOM 55 C GLN A 4 5.808 8.944 -2.834 1.00 0.00 C ATOM 56 O GLN A 4 5.218 8.570 -1.832 1.00 0.00 O ATOM 57 CB GLN A 4 7.701 7.916 -4.117 1.00 0.00 C ATOM 58 CG GLN A 4 6.824 6.665 -4.085 1.00 0.00 C ATOM 59 CD GLN A 4 7.388 5.622 -5.050 1.00 0.00 C ATOM 60 OE1 GLN A 4 8.200 5.936 -5.896 1.00 0.00 O ATOM 61 NE2 GLN A 4 6.987 4.385 -4.958 1.00 0.00 N ATOM 0 H GLN A 4 7.374 7.498 -1.295 1.00 0.00 H new ATOM 0 HA GLN A 4 7.753 9.823 -3.135 1.00 0.00 H new ATOM 0 HB2 GLN A 4 7.568 8.441 -5.063 1.00 0.00 H new ATOM 0 HB3 GLN A 4 8.753 7.636 -4.053 1.00 0.00 H new ATOM 0 HG2 GLN A 4 6.788 6.259 -3.074 1.00 0.00 H new ATOM 0 HG3 GLN A 4 5.801 6.918 -4.363 1.00 0.00 H new ATOM 0 HE21 GLN A 4 6.305 4.122 -4.247 1.00 0.00 H new ATOM 0 HE22 GLN A 4 7.356 3.681 -5.597 1.00 0.00 H new ATOM 70 N HIS A 5 5.171 9.455 -3.854 1.00 0.00 N ATOM 71 CA HIS A 5 3.690 9.602 -3.823 1.00 0.00 C ATOM 72 C HIS A 5 3.043 8.370 -4.465 1.00 0.00 C ATOM 73 O HIS A 5 3.122 8.168 -5.660 1.00 0.00 O ATOM 74 CB HIS A 5 3.291 10.850 -4.611 1.00 0.00 C ATOM 75 CG HIS A 5 3.518 12.072 -3.766 1.00 0.00 C ATOM 76 ND1 HIS A 5 2.472 12.747 -3.175 1.00 0.00 N ATOM 77 CD2 HIS A 5 4.671 12.729 -3.430 1.00 0.00 C ATOM 78 CE1 HIS A 5 3.009 13.778 -2.506 1.00 0.00 C ATOM 79 NE2 HIS A 5 4.352 13.806 -2.633 1.00 0.00 N ATOM 0 H HIS A 5 5.618 9.778 -4.712 1.00 0.00 H new ATOM 0 HA HIS A 5 3.353 9.695 -2.791 1.00 0.00 H new ATOM 0 HB2 HIS A 5 3.876 10.916 -5.528 1.00 0.00 H new ATOM 0 HB3 HIS A 5 2.243 10.788 -4.905 1.00 0.00 H new ATOM 0 HD1 HIS A 5 1.482 12.509 -3.235 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.667 12.449 -3.739 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.438 14.496 -1.937 1.00 0.00 H new ATOM 87 N LEU A 6 2.408 7.548 -3.678 1.00 0.00 N ATOM 88 CA LEU A 6 1.757 6.328 -4.236 1.00 0.00 C ATOM 89 C LEU A 6 0.234 6.481 -4.213 1.00 0.00 C ATOM 90 O LEU A 6 -0.342 7.019 -3.290 1.00 0.00 O ATOM 91 CB LEU A 6 2.168 5.119 -3.400 1.00 0.00 C ATOM 92 CG LEU A 6 2.859 4.100 -4.297 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.959 4.795 -5.096 1.00 0.00 C ATOM 94 CD2 LEU A 6 3.472 3.003 -3.434 1.00 0.00 C ATOM 0 H LEU A 6 2.311 7.668 -2.670 1.00 0.00 H new ATOM 0 HA LEU A 6 2.076 6.189 -5.269 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.838 5.428 -2.597 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.292 4.672 -2.930 1.00 0.00 H new ATOM 0 HG LEU A 6 2.134 3.661 -4.982 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.456 4.069 -5.739 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.521 5.583 -5.709 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.686 5.230 -4.411 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.967 2.272 -4.073 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.200 3.441 -2.752 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.687 2.511 -2.860 1.00 0.00 H new ATOM 106 N CYS A 7 -0.422 5.999 -5.227 1.00 0.00 N ATOM 107 CA CYS A 7 -1.905 6.097 -5.270 1.00 0.00 C ATOM 108 C CYS A 7 -2.468 4.711 -5.564 1.00 0.00 C ATOM 109 O CYS A 7 -1.734 3.816 -5.922 1.00 0.00 O ATOM 110 CB CYS A 7 -2.328 7.072 -6.372 1.00 0.00 C ATOM 111 SG CYS A 7 -1.532 8.674 -6.097 1.00 0.00 S ATOM 0 H CYS A 7 0.006 5.540 -6.031 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.285 6.462 -4.316 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.048 6.677 -7.349 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.412 7.188 -6.374 1.00 0.00 H new ATOM 116 N GLY A 8 -3.755 4.533 -5.403 1.00 0.00 N ATOM 117 CA GLY A 8 -4.391 3.201 -5.656 1.00 0.00 C ATOM 118 C GLY A 8 -3.575 2.383 -6.661 1.00 0.00 C ATOM 119 O GLY A 8 -3.282 1.227 -6.439 1.00 0.00 O ATOM 0 H GLY A 8 -4.401 5.263 -5.103 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.476 2.651 -4.719 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.403 3.344 -6.035 1.00 0.00 H new ATOM 123 N SER A 9 -3.200 2.975 -7.761 1.00 0.00 N ATOM 124 CA SER A 9 -2.406 2.224 -8.774 1.00 0.00 C ATOM 125 C SER A 9 -1.057 1.806 -8.185 1.00 0.00 C ATOM 126 O SER A 9 -0.806 0.637 -7.973 1.00 0.00 O ATOM 127 CB SER A 9 -2.178 3.106 -10.002 1.00 0.00 C ATOM 128 OG SER A 9 -3.385 3.191 -10.748 1.00 0.00 O ATOM 0 H SER A 9 -3.408 3.944 -8.002 1.00 0.00 H new ATOM 0 HA SER A 9 -2.957 1.330 -9.064 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.856 4.101 -9.695 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.383 2.690 -10.621 1.00 0.00 H new ATOM 0 HG SER A 9 -3.244 3.757 -11.535 1.00 0.00 H new ATOM 134 N ASP A 10 -0.182 2.736 -7.918 1.00 0.00 N ATOM 135 CA ASP A 10 1.133 2.352 -7.348 1.00 0.00 C ATOM 136 C ASP A 10 0.919 1.829 -5.934 1.00 0.00 C ATOM 137 O ASP A 10 1.805 1.260 -5.331 1.00 0.00 O ATOM 138 CB ASP A 10 2.065 3.567 -7.326 1.00 0.00 C ATOM 139 CG ASP A 10 2.651 3.785 -8.722 1.00 0.00 C ATOM 140 OD1 ASP A 10 3.325 2.892 -9.207 1.00 0.00 O ATOM 141 OD2 ASP A 10 2.416 4.843 -9.282 1.00 0.00 O ATOM 0 H ASP A 10 -0.321 3.735 -8.069 1.00 0.00 H new ATOM 0 HA ASP A 10 1.591 1.575 -7.960 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.517 4.454 -7.007 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.866 3.411 -6.604 1.00 0.00 H new ATOM 146 N LEU A 11 -0.264 1.994 -5.409 1.00 0.00 N ATOM 147 CA LEU A 11 -0.535 1.477 -4.049 1.00 0.00 C ATOM 148 C LEU A 11 -0.633 -0.035 -4.100 1.00 0.00 C ATOM 149 O LEU A 11 -0.031 -0.721 -3.307 1.00 0.00 O ATOM 150 CB LEU A 11 -1.852 2.032 -3.512 1.00 0.00 C ATOM 151 CG LEU A 11 -1.604 2.705 -2.166 1.00 0.00 C ATOM 152 CD1 LEU A 11 -1.749 4.214 -2.305 1.00 0.00 C ATOM 153 CD2 LEU A 11 -2.628 2.194 -1.155 1.00 0.00 C ATOM 0 H LEU A 11 -1.047 2.463 -5.864 1.00 0.00 H new ATOM 0 HA LEU A 11 0.278 1.788 -3.393 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.273 2.748 -4.218 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.580 1.229 -3.401 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.595 2.471 -1.827 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.570 4.687 -1.339 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.024 4.584 -3.030 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.757 4.453 -2.645 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.456 2.671 -0.190 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.633 2.431 -1.504 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.527 1.114 -1.049 1.00 0.00 H new ATOM 165 N VAL A 12 -1.386 -0.566 -5.027 1.00 0.00 N ATOM 166 CA VAL A 12 -1.508 -2.045 -5.097 1.00 0.00 C ATOM 167 C VAL A 12 -0.179 -2.611 -5.544 1.00 0.00 C ATOM 168 O VAL A 12 0.204 -3.681 -5.153 1.00 0.00 O ATOM 169 CB VAL A 12 -2.585 -2.450 -6.101 1.00 0.00 C ATOM 170 CG1 VAL A 12 -3.958 -2.289 -5.467 1.00 0.00 C ATOM 171 CG2 VAL A 12 -2.486 -1.573 -7.348 1.00 0.00 C ATOM 0 H VAL A 12 -1.914 -0.046 -5.728 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.785 -2.431 -4.116 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.439 -3.492 -6.386 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.726 -2.578 -6.184 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.028 -2.925 -4.584 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.105 -1.249 -5.177 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.257 -1.866 -8.061 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.627 -0.528 -7.070 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.504 -1.698 -7.804 1.00 0.00 H new ATOM 181 N GLU A 13 0.528 -1.886 -6.348 1.00 0.00 N ATOM 182 CA GLU A 13 1.856 -2.361 -6.809 1.00 0.00 C ATOM 183 C GLU A 13 2.789 -2.379 -5.605 1.00 0.00 C ATOM 184 O GLU A 13 3.333 -3.400 -5.234 1.00 0.00 O ATOM 185 CB GLU A 13 2.387 -1.382 -7.848 1.00 0.00 C ATOM 186 CG GLU A 13 1.827 -1.744 -9.220 1.00 0.00 C ATOM 187 CD GLU A 13 2.624 -1.020 -10.306 1.00 0.00 C ATOM 188 OE1 GLU A 13 2.395 0.164 -10.491 1.00 0.00 O ATOM 189 OE2 GLU A 13 3.449 -1.660 -10.936 1.00 0.00 O ATOM 0 H GLU A 13 0.244 -0.976 -6.711 1.00 0.00 H new ATOM 0 HA GLU A 13 1.787 -3.357 -7.248 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.101 -0.364 -7.584 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.476 -1.412 -7.868 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.880 -2.822 -9.373 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.775 -1.465 -9.280 1.00 0.00 H new ATOM 196 N ALA A 14 2.948 -1.250 -4.977 1.00 0.00 N ATOM 197 CA ALA A 14 3.815 -1.183 -3.769 1.00 0.00 C ATOM 198 C ALA A 14 3.330 -2.232 -2.782 1.00 0.00 C ATOM 199 O ALA A 14 4.090 -3.024 -2.262 1.00 0.00 O ATOM 200 CB ALA A 14 3.700 0.201 -3.136 1.00 0.00 C ATOM 0 H ALA A 14 2.514 -0.368 -5.248 1.00 0.00 H new ATOM 0 HA ALA A 14 4.855 -1.366 -4.038 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.335 0.250 -2.251 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.018 0.957 -3.854 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.664 0.385 -2.850 1.00 0.00 H new ATOM 206 N LEU A 15 2.054 -2.248 -2.542 1.00 0.00 N ATOM 207 CA LEU A 15 1.473 -3.244 -1.615 1.00 0.00 C ATOM 208 C LEU A 15 1.673 -4.633 -2.207 1.00 0.00 C ATOM 209 O LEU A 15 2.015 -5.579 -1.530 1.00 0.00 O ATOM 210 CB LEU A 15 -0.014 -2.966 -1.480 1.00 0.00 C ATOM 211 CG LEU A 15 -0.257 -2.141 -0.224 1.00 0.00 C ATOM 212 CD1 LEU A 15 -1.515 -1.313 -0.385 1.00 0.00 C ATOM 213 CD2 LEU A 15 -0.442 -3.079 0.962 1.00 0.00 C ATOM 0 H LEU A 15 1.381 -1.603 -2.956 1.00 0.00 H new ATOM 0 HA LEU A 15 1.953 -3.185 -0.638 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.377 -2.430 -2.357 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.568 -3.903 -1.427 1.00 0.00 H new ATOM 0 HG LEU A 15 0.596 -1.483 -0.059 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.682 -0.726 0.518 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.403 -0.644 -1.238 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.366 -1.973 -0.551 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.616 -2.494 1.865 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.297 -3.730 0.781 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.455 -3.685 1.090 1.00 0.00 H new ATOM 225 N TYR A 16 1.478 -4.735 -3.483 1.00 0.00 N ATOM 226 CA TYR A 16 1.661 -6.028 -4.191 1.00 0.00 C ATOM 227 C TYR A 16 3.090 -6.497 -3.944 1.00 0.00 C ATOM 228 O TYR A 16 3.418 -7.661 -4.063 1.00 0.00 O ATOM 229 CB TYR A 16 1.426 -5.777 -5.683 1.00 0.00 C ATOM 230 CG TYR A 16 2.127 -6.804 -6.523 1.00 0.00 C ATOM 231 CD1 TYR A 16 2.036 -8.159 -6.198 1.00 0.00 C ATOM 232 CD2 TYR A 16 2.867 -6.390 -7.632 1.00 0.00 C ATOM 233 CE1 TYR A 16 2.693 -9.109 -6.988 1.00 0.00 C ATOM 234 CE2 TYR A 16 3.526 -7.335 -8.424 1.00 0.00 C ATOM 235 CZ TYR A 16 3.440 -8.698 -8.104 1.00 0.00 C ATOM 236 OH TYR A 16 4.087 -9.635 -8.884 1.00 0.00 O ATOM 0 H TYR A 16 1.193 -3.960 -4.082 1.00 0.00 H new ATOM 0 HA TYR A 16 0.967 -6.791 -3.838 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.357 -5.799 -5.894 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.783 -4.782 -5.948 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.460 -8.473 -5.340 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.930 -5.340 -7.878 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.626 -10.158 -6.740 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.101 -7.016 -9.281 1.00 0.00 H new ATOM 0 HH TYR A 16 4.557 -9.183 -9.616 1.00 0.00 H new ATOM 246 N LEU A 17 3.931 -5.575 -3.597 1.00 0.00 N ATOM 247 CA LEU A 17 5.349 -5.890 -3.325 1.00 0.00 C ATOM 248 C LEU A 17 5.516 -6.216 -1.848 1.00 0.00 C ATOM 249 O LEU A 17 5.853 -7.318 -1.465 1.00 0.00 O ATOM 250 CB LEU A 17 6.162 -4.642 -3.658 1.00 0.00 C ATOM 251 CG LEU A 17 7.094 -4.904 -4.840 1.00 0.00 C ATOM 252 CD1 LEU A 17 6.390 -5.763 -5.897 1.00 0.00 C ATOM 253 CD2 LEU A 17 7.484 -3.567 -5.467 1.00 0.00 C ATOM 0 H LEU A 17 3.687 -4.591 -3.488 1.00 0.00 H new ATOM 0 HA LEU A 17 5.680 -6.742 -3.918 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.490 -3.817 -3.894 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.746 -4.339 -2.789 1.00 0.00 H new ATOM 0 HG LEU A 17 7.979 -5.433 -4.485 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.068 -5.940 -6.732 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.100 -6.717 -5.456 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.501 -5.243 -6.255 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.150 -3.742 -6.312 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.588 -3.051 -5.812 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.994 -2.952 -4.725 1.00 0.00 H new ATOM 265 N VAL A 18 5.282 -5.244 -1.026 1.00 0.00 N ATOM 266 CA VAL A 18 5.419 -5.444 0.450 1.00 0.00 C ATOM 267 C VAL A 18 4.686 -6.710 0.861 1.00 0.00 C ATOM 268 O VAL A 18 5.029 -7.353 1.833 1.00 0.00 O ATOM 269 CB VAL A 18 4.821 -4.263 1.232 1.00 0.00 C ATOM 270 CG1 VAL A 18 5.943 -3.481 1.893 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.043 -3.332 0.305 1.00 0.00 C ATOM 0 H VAL A 18 4.998 -4.306 -1.308 1.00 0.00 H new ATOM 0 HA VAL A 18 6.482 -5.520 0.679 1.00 0.00 H new ATOM 0 HB VAL A 18 4.138 -4.657 1.984 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.524 -2.642 2.449 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.488 -4.133 2.576 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.624 -3.106 1.129 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.630 -2.505 0.883 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.711 -2.941 -0.462 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.231 -3.885 -0.168 1.00 0.00 H new ATOM 281 N CYS A 19 3.673 -7.067 0.137 1.00 0.00 N ATOM 282 CA CYS A 19 2.909 -8.289 0.498 1.00 0.00 C ATOM 283 C CYS A 19 3.512 -9.496 -0.204 1.00 0.00 C ATOM 284 O CYS A 19 4.134 -10.342 0.406 1.00 0.00 O ATOM 285 CB CYS A 19 1.447 -8.133 0.073 1.00 0.00 C ATOM 286 SG CYS A 19 0.399 -8.165 1.537 1.00 0.00 S ATOM 0 H CYS A 19 3.338 -6.569 -0.688 1.00 0.00 H new ATOM 0 HA CYS A 19 2.958 -8.433 1.577 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.311 -7.196 -0.466 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.166 -8.936 -0.608 1.00 0.00 H new ATOM 291 N GLY A 20 3.329 -9.575 -1.484 1.00 0.00 N ATOM 292 CA GLY A 20 3.881 -10.725 -2.251 1.00 0.00 C ATOM 293 C GLY A 20 3.168 -12.015 -1.833 1.00 0.00 C ATOM 294 O GLY A 20 2.572 -12.695 -2.644 1.00 0.00 O ATOM 0 H GLY A 20 2.818 -8.890 -2.040 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.752 -10.557 -3.320 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.952 -10.815 -2.070 1.00 0.00 H new ATOM 298 N GLU A 21 3.232 -12.362 -0.574 1.00 0.00 N ATOM 299 CA GLU A 21 2.563 -13.615 -0.111 1.00 0.00 C ATOM 300 C GLU A 21 1.684 -13.329 1.108 1.00 0.00 C ATOM 301 O GLU A 21 0.698 -13.998 1.346 1.00 0.00 O ATOM 302 CB GLU A 21 3.623 -14.650 0.271 1.00 0.00 C ATOM 303 CG GLU A 21 4.901 -13.943 0.731 1.00 0.00 C ATOM 304 CD GLU A 21 5.715 -13.510 -0.489 1.00 0.00 C ATOM 305 OE1 GLU A 21 6.237 -14.380 -1.167 1.00 0.00 O ATOM 306 OE2 GLU A 21 5.802 -12.317 -0.725 1.00 0.00 O ATOM 0 H GLU A 21 3.717 -11.834 0.152 1.00 0.00 H new ATOM 0 HA GLU A 21 1.941 -13.998 -0.920 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.246 -15.292 1.067 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.840 -15.293 -0.582 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.649 -13.075 1.340 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.493 -14.611 1.357 1.00 0.00 H new ATOM 313 N ARG A 22 2.039 -12.349 1.883 1.00 0.00 N ATOM 314 CA ARG A 22 1.235 -12.019 3.096 1.00 0.00 C ATOM 315 C ARG A 22 -0.234 -11.862 2.711 1.00 0.00 C ATOM 316 O ARG A 22 -1.117 -11.950 3.541 1.00 0.00 O ATOM 317 CB ARG A 22 1.733 -10.707 3.708 1.00 0.00 C ATOM 318 CG ARG A 22 3.135 -10.909 4.286 1.00 0.00 C ATOM 319 CD ARG A 22 3.062 -10.895 5.814 1.00 0.00 C ATOM 320 NE ARG A 22 2.076 -11.914 6.275 1.00 0.00 N ATOM 321 CZ ARG A 22 2.489 -12.985 6.894 1.00 0.00 C ATOM 322 NH1 ARG A 22 3.125 -12.880 8.029 1.00 0.00 N ATOM 323 NH2 ARG A 22 2.264 -14.164 6.380 1.00 0.00 N ATOM 0 H ARG A 22 2.855 -11.756 1.732 1.00 0.00 H new ATOM 0 HA ARG A 22 1.342 -12.825 3.822 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.751 -9.924 2.950 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.050 -10.377 4.491 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.550 -11.855 3.940 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.802 -10.121 3.936 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.044 -11.106 6.237 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.769 -9.906 6.166 1.00 0.00 H new ATOM 0 HE ARG A 22 1.080 -11.774 6.106 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.299 -11.960 8.433 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.448 -13.718 8.512 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.765 -14.247 5.494 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.587 -15.002 6.864 1.00 0.00 H new ATOM 337 N GLY A 23 -0.502 -11.617 1.463 1.00 0.00 N ATOM 338 CA GLY A 23 -1.916 -11.438 1.032 1.00 0.00 C ATOM 339 C GLY A 23 -2.413 -10.084 1.537 1.00 0.00 C ATOM 340 O GLY A 23 -2.854 -9.952 2.661 1.00 0.00 O ATOM 0 H GLY A 23 0.194 -11.533 0.722 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.989 -11.486 -0.054 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.537 -12.241 1.429 1.00 0.00 H new ATOM 344 N PHE A 24 -2.325 -9.072 0.721 1.00 0.00 N ATOM 345 CA PHE A 24 -2.771 -7.721 1.158 1.00 0.00 C ATOM 346 C PHE A 24 -4.283 -7.579 0.975 1.00 0.00 C ATOM 347 O PHE A 24 -4.987 -8.528 0.689 1.00 0.00 O ATOM 348 CB PHE A 24 -2.048 -6.653 0.317 1.00 0.00 C ATOM 349 CG PHE A 24 -2.939 -6.180 -0.814 1.00 0.00 C ATOM 350 CD1 PHE A 24 -3.532 -7.110 -1.684 1.00 0.00 C ATOM 351 CD2 PHE A 24 -3.183 -4.814 -0.980 1.00 0.00 C ATOM 352 CE1 PHE A 24 -4.365 -6.664 -2.718 1.00 0.00 C ATOM 353 CE2 PHE A 24 -4.015 -4.369 -2.011 1.00 0.00 C ATOM 354 CZ PHE A 24 -4.606 -5.292 -2.881 1.00 0.00 C ATOM 0 H PHE A 24 -1.963 -9.122 -0.231 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.530 -7.588 2.213 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.772 -5.809 0.949 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.123 -7.064 -0.088 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.346 -8.166 -1.556 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.727 -4.100 -0.310 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.821 -7.376 -3.389 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.202 -3.313 -2.136 1.00 0.00 H new ATOM 0 HZ PHE A 24 -5.248 -4.948 -3.678 1.00 0.00 H new ATOM 364 N PHE A 25 -4.771 -6.378 1.114 1.00 0.00 N ATOM 365 CA PHE A 25 -6.220 -6.128 0.923 1.00 0.00 C ATOM 366 C PHE A 25 -6.437 -4.636 0.697 1.00 0.00 C ATOM 367 O PHE A 25 -5.512 -3.852 0.737 1.00 0.00 O ATOM 368 CB PHE A 25 -6.989 -6.569 2.163 1.00 0.00 C ATOM 369 CG PHE A 25 -6.618 -5.675 3.320 1.00 0.00 C ATOM 370 CD1 PHE A 25 -5.300 -5.656 3.791 1.00 0.00 C ATOM 371 CD2 PHE A 25 -7.587 -4.861 3.917 1.00 0.00 C ATOM 372 CE1 PHE A 25 -4.950 -4.824 4.860 1.00 0.00 C ATOM 373 CE2 PHE A 25 -7.238 -4.027 4.988 1.00 0.00 C ATOM 374 CZ PHE A 25 -5.919 -4.008 5.460 1.00 0.00 C ATOM 0 H PHE A 25 -4.220 -5.554 1.354 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.578 -6.693 0.062 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.062 -6.518 1.978 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.756 -7.607 2.400 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.553 -6.284 3.329 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -8.604 -4.875 3.553 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.933 -4.810 5.223 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -7.986 -3.399 5.449 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.649 -3.365 6.285 1.00 0.00 H new ATOM 384 N TYR A 26 -7.651 -4.239 0.483 1.00 0.00 N ATOM 385 CA TYR A 26 -7.935 -2.796 0.284 1.00 0.00 C ATOM 386 C TYR A 26 -9.106 -2.428 1.200 1.00 0.00 C ATOM 387 O TYR A 26 -10.203 -2.926 1.044 1.00 0.00 O ATOM 388 CB TYR A 26 -8.316 -2.540 -1.178 1.00 0.00 C ATOM 389 CG TYR A 26 -7.627 -1.290 -1.680 1.00 0.00 C ATOM 390 CD1 TYR A 26 -6.290 -1.343 -2.101 1.00 0.00 C ATOM 391 CD2 TYR A 26 -8.328 -0.078 -1.731 1.00 0.00 C ATOM 392 CE1 TYR A 26 -5.657 -0.185 -2.572 1.00 0.00 C ATOM 393 CE2 TYR A 26 -7.694 1.081 -2.201 1.00 0.00 C ATOM 394 CZ TYR A 26 -6.359 1.027 -2.623 1.00 0.00 C ATOM 395 OH TYR A 26 -5.736 2.167 -3.087 1.00 0.00 O ATOM 0 H TYR A 26 -8.465 -4.852 0.437 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.058 -2.193 0.521 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -8.031 -3.394 -1.792 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -9.397 -2.430 -1.267 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -5.748 -2.277 -2.062 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -9.358 -0.036 -1.408 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.628 -0.226 -2.896 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -8.235 2.015 -2.238 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.226 2.516 -3.861 1.00 0.00 H new ATOM 518 N ARG A 36 -8.308 5.509 1.528 1.00 0.00 N ATOM 519 CA ARG A 36 -7.739 6.882 1.534 1.00 0.00 C ATOM 520 C ARG A 36 -6.691 7.061 2.629 1.00 0.00 C ATOM 521 O ARG A 36 -5.809 7.884 2.500 1.00 0.00 O ATOM 522 CB ARG A 36 -8.864 7.903 1.688 1.00 0.00 C ATOM 523 CG ARG A 36 -9.251 8.041 3.163 1.00 0.00 C ATOM 524 CD ARG A 36 -10.767 7.894 3.306 1.00 0.00 C ATOM 525 NE ARG A 36 -11.225 8.620 4.522 1.00 0.00 N ATOM 526 CZ ARG A 36 -10.889 8.185 5.705 1.00 0.00 C ATOM 527 NH1 ARG A 36 -9.670 8.350 6.137 1.00 0.00 N ATOM 528 NH2 ARG A 36 -11.773 7.587 6.455 1.00 0.00 N ATOM 0 HA ARG A 36 -7.233 7.043 0.582 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -8.545 8.869 1.296 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.730 7.592 1.104 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -8.743 7.281 3.756 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -8.931 9.010 3.545 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -11.266 8.292 2.423 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -11.036 6.840 3.376 1.00 0.00 H new ATOM 0 HE ARG A 36 -11.801 9.457 4.430 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.980 8.819 5.550 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.406 8.010 7.062 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -12.727 7.460 6.116 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -11.511 7.247 7.380 1.00 0.00 H new ATOM 542 N GLY A 37 -6.714 6.294 3.671 1.00 0.00 N ATOM 543 CA GLY A 37 -5.633 6.463 4.680 1.00 0.00 C ATOM 544 C GLY A 37 -4.330 6.355 3.898 1.00 0.00 C ATOM 545 O GLY A 37 -3.406 7.128 4.055 1.00 0.00 O ATOM 0 H GLY A 37 -7.410 5.576 3.871 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.711 7.427 5.182 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.693 5.696 5.452 1.00 0.00 H new ATOM 549 N ILE A 38 -4.301 5.399 3.013 1.00 0.00 N ATOM 550 CA ILE A 38 -3.137 5.178 2.131 1.00 0.00 C ATOM 551 C ILE A 38 -3.367 5.906 0.802 1.00 0.00 C ATOM 552 O ILE A 38 -2.514 6.613 0.301 1.00 0.00 O ATOM 553 CB ILE A 38 -3.033 3.679 1.906 1.00 0.00 C ATOM 554 CG1 ILE A 38 -3.157 2.988 3.259 1.00 0.00 C ATOM 555 CG2 ILE A 38 -1.695 3.330 1.275 1.00 0.00 C ATOM 556 CD1 ILE A 38 -4.517 2.321 3.365 1.00 0.00 C ATOM 0 H ILE A 38 -5.067 4.742 2.865 1.00 0.00 H new ATOM 0 HA ILE A 38 -2.217 5.561 2.573 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.825 3.350 1.233 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.367 2.246 3.374 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -3.033 3.714 4.063 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.636 2.253 1.120 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -1.601 3.840 0.316 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.888 3.647 1.935 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -4.606 1.827 4.333 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -5.300 3.073 3.269 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.623 1.583 2.570 1.00 0.00 H new ATOM 568 N VAL A 39 -4.529 5.722 0.236 1.00 0.00 N ATOM 569 CA VAL A 39 -4.872 6.373 -1.065 1.00 0.00 C ATOM 570 C VAL A 39 -4.811 7.893 -0.909 1.00 0.00 C ATOM 571 O VAL A 39 -4.458 8.610 -1.821 1.00 0.00 O ATOM 572 CB VAL A 39 -6.283 5.929 -1.489 1.00 0.00 C ATOM 573 CG1 VAL A 39 -6.990 7.042 -2.272 1.00 0.00 C ATOM 574 CG2 VAL A 39 -6.172 4.686 -2.376 1.00 0.00 C ATOM 0 H VAL A 39 -5.269 5.138 0.626 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.158 6.076 -1.833 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.864 5.706 -0.594 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.986 6.707 -2.562 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -7.074 7.930 -1.646 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -6.413 7.281 -3.165 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.169 4.366 -2.680 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.581 4.922 -3.261 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -5.687 3.884 -1.819 1.00 0.00 H new ATOM 584 N GLU A 40 -5.146 8.381 0.243 1.00 0.00 N ATOM 585 CA GLU A 40 -5.100 9.846 0.472 1.00 0.00 C ATOM 586 C GLU A 40 -3.718 10.204 1.000 1.00 0.00 C ATOM 587 O GLU A 40 -3.302 11.345 0.981 1.00 0.00 O ATOM 588 CB GLU A 40 -6.158 10.248 1.503 1.00 0.00 C ATOM 589 CG GLU A 40 -6.908 11.485 1.009 1.00 0.00 C ATOM 590 CD GLU A 40 -8.168 11.690 1.853 1.00 0.00 C ATOM 591 OE1 GLU A 40 -8.231 11.122 2.932 1.00 0.00 O ATOM 592 OE2 GLU A 40 -9.048 12.406 1.405 1.00 0.00 O ATOM 0 H GLU A 40 -5.452 7.827 1.043 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.300 10.373 -0.461 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.856 9.426 1.663 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.685 10.456 2.463 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.266 12.363 1.076 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.176 11.365 -0.041 1.00 0.00 H new ATOM 599 N GLN A 41 -3.006 9.221 1.474 1.00 0.00 N ATOM 600 CA GLN A 41 -1.649 9.472 2.012 1.00 0.00 C ATOM 601 C GLN A 41 -0.623 9.331 0.888 1.00 0.00 C ATOM 602 O GLN A 41 -0.287 10.286 0.228 1.00 0.00 O ATOM 603 CB GLN A 41 -1.364 8.452 3.117 1.00 0.00 C ATOM 604 CG GLN A 41 0.113 8.518 3.510 1.00 0.00 C ATOM 605 CD GLN A 41 0.235 8.970 4.966 1.00 0.00 C ATOM 606 OE1 GLN A 41 0.585 10.101 5.237 1.00 0.00 O ATOM 607 NE2 GLN A 41 -0.041 8.127 5.924 1.00 0.00 N ATOM 0 H GLN A 41 -3.312 8.249 1.510 1.00 0.00 H new ATOM 0 HA GLN A 41 -1.585 10.480 2.421 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -1.991 8.657 3.985 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -1.614 7.449 2.773 1.00 0.00 H new ATOM 0 HG2 GLN A 41 0.578 7.541 3.382 1.00 0.00 H new ATOM 0 HG3 GLN A 41 0.643 9.212 2.857 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -0.335 7.177 5.698 1.00 0.00 H new ATOM 0 HE22 GLN A 41 0.037 8.419 6.898 1.00 0.00 H new ATOM 616 N CYS A 42 -0.132 8.150 0.663 1.00 0.00 N ATOM 617 CA CYS A 42 0.870 7.936 -0.420 1.00 0.00 C ATOM 618 C CYS A 42 0.503 8.783 -1.643 1.00 0.00 C ATOM 619 O CYS A 42 1.359 9.251 -2.364 1.00 0.00 O ATOM 620 CB CYS A 42 0.862 6.461 -0.816 1.00 0.00 C ATOM 621 SG CYS A 42 2.214 5.602 0.020 1.00 0.00 S ATOM 0 H CYS A 42 -0.383 7.312 1.187 1.00 0.00 H new ATOM 0 HA CYS A 42 1.858 8.226 -0.063 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.092 6.007 -0.547 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.969 6.363 -1.896 1.00 0.00 H new ATOM 626 N CYS A 43 -0.763 8.977 -1.889 1.00 0.00 N ATOM 627 CA CYS A 43 -1.176 9.777 -3.077 1.00 0.00 C ATOM 628 C CYS A 43 -1.009 11.279 -2.813 1.00 0.00 C ATOM 629 O CYS A 43 -0.484 12.002 -3.635 1.00 0.00 O ATOM 630 CB CYS A 43 -2.640 9.481 -3.401 1.00 0.00 C ATOM 631 SG CYS A 43 -2.942 9.776 -5.160 1.00 0.00 S ATOM 0 H CYS A 43 -1.529 8.617 -1.320 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.540 9.501 -3.918 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.877 8.447 -3.149 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.292 10.114 -2.798 1.00 0.00 H new ATOM 636 N HIS A 44 -1.456 11.761 -1.684 1.00 0.00 N ATOM 637 CA HIS A 44 -1.319 13.218 -1.399 1.00 0.00 C ATOM 638 C HIS A 44 -0.004 13.462 -0.668 1.00 0.00 C ATOM 639 O HIS A 44 0.646 14.473 -0.839 1.00 0.00 O ATOM 640 CB HIS A 44 -2.491 13.672 -0.528 1.00 0.00 C ATOM 641 CG HIS A 44 -3.778 13.303 -1.211 1.00 0.00 C ATOM 642 ND1 HIS A 44 -4.305 12.084 -1.542 1.00 0.00 N flip ATOM 643 CD2 HIS A 44 -4.669 14.267 -1.633 1.00 0.00 C flip ATOM 644 CE1 HIS A 44 -5.516 12.283 -2.172 1.00 0.00 C flip ATOM 645 NE2 HIS A 44 -5.694 13.619 -2.204 1.00 0.00 N flip ATOM 0 H HIS A 44 -1.907 11.213 -0.952 1.00 0.00 H new ATOM 0 HA HIS A 44 -1.324 13.783 -2.331 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.436 13.200 0.453 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.445 14.749 -0.367 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.562 15.336 -1.525 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.182 11.526 -2.559 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -6.508 14.079 -2.612 1.00 0.00 H new ATOM 653 N SER A 45 0.386 12.527 0.144 1.00 0.00 N ATOM 654 CA SER A 45 1.653 12.654 0.903 1.00 0.00 C ATOM 655 C SER A 45 2.622 11.564 0.420 1.00 0.00 C ATOM 656 O SER A 45 2.878 11.442 -0.761 1.00 0.00 O ATOM 657 CB SER A 45 1.345 12.481 2.389 1.00 0.00 C ATOM 658 OG SER A 45 0.604 13.606 2.847 1.00 0.00 O ATOM 0 H SER A 45 -0.130 11.664 0.317 1.00 0.00 H new ATOM 0 HA SER A 45 2.111 13.631 0.745 1.00 0.00 H new ATOM 0 HB2 SER A 45 0.776 11.565 2.551 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.271 12.385 2.956 1.00 0.00 H new ATOM 0 HG SER A 45 0.402 13.499 3.800 1.00 0.00 H new ATOM 664 N ILE A 46 3.163 10.763 1.304 1.00 0.00 N ATOM 665 CA ILE A 46 4.101 9.694 0.854 1.00 0.00 C ATOM 666 C ILE A 46 4.202 8.613 1.930 1.00 0.00 C ATOM 667 O ILE A 46 3.814 8.803 3.066 1.00 0.00 O ATOM 668 CB ILE A 46 5.500 10.302 0.613 1.00 0.00 C ATOM 669 CG1 ILE A 46 5.571 11.000 -0.757 1.00 0.00 C ATOM 670 CG2 ILE A 46 6.569 9.205 0.669 1.00 0.00 C ATOM 671 CD1 ILE A 46 5.470 12.511 -0.560 1.00 0.00 C ATOM 0 H ILE A 46 2.996 10.804 2.309 1.00 0.00 H new ATOM 0 HA ILE A 46 3.727 9.255 -0.071 1.00 0.00 H new ATOM 0 HB ILE A 46 5.682 11.038 1.396 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.506 10.749 -1.258 1.00 0.00 H new ATOM 0 HG13 ILE A 46 4.762 10.651 -1.398 1.00 0.00 H new ATOM 0 HG21 ILE A 46 7.551 9.645 0.498 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.551 8.729 1.649 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.366 8.460 -0.100 1.00 0.00 H new ATOM 0 HD11 ILE A 46 5.520 13.008 -1.529 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.523 12.752 -0.077 1.00 0.00 H new ATOM 0 HD13 ILE A 46 6.294 12.852 0.066 1.00 0.00 H new ATOM 683 N CYS A 47 4.743 7.482 1.572 1.00 0.00 N ATOM 684 CA CYS A 47 4.902 6.375 2.561 1.00 0.00 C ATOM 685 C CYS A 47 6.036 5.460 2.101 1.00 0.00 C ATOM 686 O CYS A 47 6.866 5.841 1.299 1.00 0.00 O ATOM 687 CB CYS A 47 3.610 5.549 2.689 1.00 0.00 C ATOM 688 SG CYS A 47 2.223 6.388 1.878 1.00 0.00 S ATOM 0 H CYS A 47 5.084 7.274 0.633 1.00 0.00 H new ATOM 0 HA CYS A 47 5.128 6.811 3.534 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.757 4.566 2.242 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.378 5.390 3.742 1.00 0.00 H new ATOM 693 N SER A 48 6.080 4.254 2.594 1.00 0.00 N ATOM 694 CA SER A 48 7.162 3.322 2.176 1.00 0.00 C ATOM 695 C SER A 48 6.746 1.884 2.478 1.00 0.00 C ATOM 696 O SER A 48 5.864 1.636 3.273 1.00 0.00 O ATOM 697 CB SER A 48 8.444 3.654 2.940 1.00 0.00 C ATOM 698 OG SER A 48 8.464 2.924 4.161 1.00 0.00 O ATOM 0 H SER A 48 5.414 3.874 3.267 1.00 0.00 H new ATOM 0 HA SER A 48 7.338 3.429 1.106 1.00 0.00 H new ATOM 0 HB2 SER A 48 9.316 3.401 2.337 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.495 4.724 3.141 1.00 0.00 H new ATOM 0 HG SER A 48 9.285 3.133 4.653 1.00 0.00 H new ATOM 704 N LEU A 49 7.393 0.933 1.856 1.00 0.00 N ATOM 705 CA LEU A 49 7.055 -0.500 2.106 1.00 0.00 C ATOM 706 C LEU A 49 6.837 -0.685 3.586 1.00 0.00 C ATOM 707 O LEU A 49 6.014 -1.452 4.040 1.00 0.00 O ATOM 708 CB LEU A 49 8.237 -1.377 1.713 1.00 0.00 C ATOM 709 CG LEU A 49 8.338 -1.540 0.197 1.00 0.00 C ATOM 710 CD1 LEU A 49 7.749 -0.331 -0.532 1.00 0.00 C ATOM 711 CD2 LEU A 49 9.812 -1.671 -0.169 1.00 0.00 C ATOM 0 H LEU A 49 8.144 1.088 1.183 1.00 0.00 H new ATOM 0 HA LEU A 49 6.169 -0.770 1.531 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.159 -0.938 2.094 1.00 0.00 H new ATOM 0 HB3 LEU A 49 8.134 -2.357 2.179 1.00 0.00 H new ATOM 0 HG LEU A 49 7.776 -2.424 -0.103 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.836 -0.477 -1.609 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.698 -0.221 -0.264 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.293 0.568 -0.243 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.910 -1.789 -1.248 1.00 0.00 H new ATOM 0 HD22 LEU A 49 10.347 -0.776 0.148 1.00 0.00 H new ATOM 0 HD23 LEU A 49 10.235 -2.542 0.331 1.00 0.00 H new ATOM 723 N TYR A 50 7.606 0.026 4.327 1.00 0.00 N ATOM 724 CA TYR A 50 7.529 -0.051 5.789 1.00 0.00 C ATOM 725 C TYR A 50 6.123 0.284 6.236 1.00 0.00 C ATOM 726 O TYR A 50 5.483 -0.455 6.959 1.00 0.00 O ATOM 727 CB TYR A 50 8.500 0.964 6.356 1.00 0.00 C ATOM 728 CG TYR A 50 8.610 0.738 7.819 1.00 0.00 C ATOM 729 CD1 TYR A 50 7.548 1.085 8.651 1.00 0.00 C ATOM 730 CD2 TYR A 50 9.771 0.175 8.339 1.00 0.00 C ATOM 731 CE1 TYR A 50 7.647 0.867 10.032 1.00 0.00 C ATOM 732 CE2 TYR A 50 9.881 -0.046 9.719 1.00 0.00 C ATOM 733 CZ TYR A 50 8.816 0.301 10.568 1.00 0.00 C ATOM 734 OH TYR A 50 8.920 0.085 11.928 1.00 0.00 O ATOM 0 H TYR A 50 8.306 0.677 3.971 1.00 0.00 H new ATOM 0 HA TYR A 50 7.779 -1.053 6.137 1.00 0.00 H new ATOM 0 HB2 TYR A 50 9.476 0.862 5.882 1.00 0.00 H new ATOM 0 HB3 TYR A 50 8.152 1.977 6.153 1.00 0.00 H new ATOM 0 HD1 TYR A 50 6.652 1.520 8.234 1.00 0.00 H new ATOM 0 HD2 TYR A 50 10.585 -0.091 7.681 1.00 0.00 H new ATOM 0 HE1 TYR A 50 6.827 1.133 10.682 1.00 0.00 H new ATOM 0 HE2 TYR A 50 10.781 -0.481 10.128 1.00 0.00 H new ATOM 0 HH TYR A 50 9.792 -0.314 12.130 1.00 0.00 H new ATOM 744 N GLN A 51 5.647 1.393 5.799 1.00 0.00 N ATOM 745 CA GLN A 51 4.281 1.818 6.172 1.00 0.00 C ATOM 746 C GLN A 51 3.270 0.962 5.411 1.00 0.00 C ATOM 747 O GLN A 51 2.264 0.543 5.948 1.00 0.00 O ATOM 748 CB GLN A 51 4.117 3.279 5.793 1.00 0.00 C ATOM 749 CG GLN A 51 5.011 4.138 6.686 1.00 0.00 C ATOM 750 CD GLN A 51 4.295 5.446 7.021 1.00 0.00 C ATOM 751 OE1 GLN A 51 3.509 5.942 6.237 1.00 0.00 O ATOM 752 NE2 GLN A 51 4.534 6.034 8.162 1.00 0.00 N ATOM 0 H GLN A 51 6.148 2.039 5.189 1.00 0.00 H new ATOM 0 HA GLN A 51 4.116 1.695 7.242 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.381 3.426 4.746 1.00 0.00 H new ATOM 0 HB3 GLN A 51 3.075 3.580 5.905 1.00 0.00 H new ATOM 0 HG2 GLN A 51 5.253 3.599 7.602 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.954 4.347 6.181 1.00 0.00 H new ATOM 0 HE21 GLN A 51 5.193 5.620 8.821 1.00 0.00 H new ATOM 0 HE22 GLN A 51 4.062 6.908 8.394 1.00 0.00 H new ATOM 761 N LEU A 52 3.541 0.689 4.166 1.00 0.00 N ATOM 762 CA LEU A 52 2.607 -0.153 3.367 1.00 0.00 C ATOM 763 C LEU A 52 2.644 -1.582 3.901 1.00 0.00 C ATOM 764 O LEU A 52 1.725 -2.353 3.708 1.00 0.00 O ATOM 765 CB LEU A 52 3.033 -0.142 1.898 1.00 0.00 C ATOM 766 CG LEU A 52 2.704 1.218 1.282 1.00 0.00 C ATOM 767 CD1 LEU A 52 3.997 1.905 0.840 1.00 0.00 C ATOM 768 CD2 LEU A 52 1.791 1.019 0.068 1.00 0.00 C ATOM 0 H LEU A 52 4.369 1.012 3.666 1.00 0.00 H new ATOM 0 HA LEU A 52 1.595 0.243 3.448 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.102 -0.341 1.817 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.519 -0.934 1.353 1.00 0.00 H new ATOM 0 HG LEU A 52 2.198 1.839 2.021 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.762 2.875 0.401 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.648 2.046 1.703 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.504 1.285 0.101 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.555 1.988 -0.373 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.298 0.398 -0.671 1.00 0.00 H new ATOM 0 HD23 LEU A 52 0.869 0.529 0.382 1.00 0.00 H new ATOM 780 N GLU A 53 3.695 -1.934 4.586 1.00 0.00 N ATOM 781 CA GLU A 53 3.784 -3.308 5.145 1.00 0.00 C ATOM 782 C GLU A 53 2.642 -3.502 6.136 1.00 0.00 C ATOM 783 O GLU A 53 2.196 -4.604 6.388 1.00 0.00 O ATOM 784 CB GLU A 53 5.123 -3.482 5.864 1.00 0.00 C ATOM 785 CG GLU A 53 5.280 -4.938 6.304 1.00 0.00 C ATOM 786 CD GLU A 53 6.603 -5.492 5.775 1.00 0.00 C ATOM 787 OE1 GLU A 53 7.619 -4.856 5.995 1.00 0.00 O ATOM 788 OE2 GLU A 53 6.577 -6.547 5.161 1.00 0.00 O ATOM 0 H GLU A 53 4.494 -1.331 4.782 1.00 0.00 H new ATOM 0 HA GLU A 53 3.713 -4.044 4.344 1.00 0.00 H new ATOM 0 HB2 GLU A 53 5.942 -3.200 5.203 1.00 0.00 H new ATOM 0 HB3 GLU A 53 5.171 -2.822 6.730 1.00 0.00 H new ATOM 0 HG2 GLU A 53 5.255 -5.005 7.392 1.00 0.00 H new ATOM 0 HG3 GLU A 53 4.448 -5.534 5.929 1.00 0.00 H new ATOM 795 N ASN A 54 2.165 -2.426 6.693 1.00 0.00 N ATOM 796 CA ASN A 54 1.047 -2.520 7.669 1.00 0.00 C ATOM 797 C ASN A 54 -0.288 -2.402 6.930 1.00 0.00 C ATOM 798 O ASN A 54 -1.338 -2.632 7.495 1.00 0.00 O ATOM 799 CB ASN A 54 1.165 -1.389 8.692 1.00 0.00 C ATOM 800 CG ASN A 54 2.179 -1.778 9.771 1.00 0.00 C ATOM 801 OD1 ASN A 54 1.949 -2.696 10.533 1.00 0.00 O ATOM 802 ND2 ASN A 54 3.297 -1.112 9.869 1.00 0.00 N ATOM 0 H ASN A 54 2.503 -1.481 6.513 1.00 0.00 H new ATOM 0 HA ASN A 54 1.094 -3.480 8.182 1.00 0.00 H new ATOM 0 HB2 ASN A 54 1.479 -0.469 8.198 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.194 -1.192 9.145 1.00 0.00 H new ATOM 0 HD21 ASN A 54 3.978 -1.362 10.586 1.00 0.00 H new ATOM 0 HD22 ASN A 54 3.489 -0.341 9.229 1.00 0.00 H new ATOM 809 N TYR A 55 -0.265 -2.044 5.671 1.00 0.00 N ATOM 810 CA TYR A 55 -1.540 -1.920 4.923 1.00 0.00 C ATOM 811 C TYR A 55 -1.915 -3.316 4.413 1.00 0.00 C ATOM 812 O TYR A 55 -2.949 -3.517 3.809 1.00 0.00 O ATOM 813 CB TYR A 55 -1.322 -0.989 3.730 1.00 0.00 C ATOM 814 CG TYR A 55 -1.174 0.437 4.211 1.00 0.00 C ATOM 815 CD1 TYR A 55 -1.837 0.876 5.367 1.00 0.00 C ATOM 816 CD2 TYR A 55 -0.350 1.322 3.500 1.00 0.00 C ATOM 817 CE1 TYR A 55 -1.679 2.197 5.806 1.00 0.00 C ATOM 818 CE2 TYR A 55 -0.192 2.643 3.940 1.00 0.00 C ATOM 819 CZ TYR A 55 -0.857 3.081 5.093 1.00 0.00 C ATOM 820 OH TYR A 55 -0.701 4.382 5.526 1.00 0.00 O ATOM 0 H TYR A 55 0.578 -1.835 5.137 1.00 0.00 H new ATOM 0 HA TYR A 55 -2.330 -1.518 5.558 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -0.431 -1.291 3.180 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.163 -1.064 3.040 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -2.469 0.196 5.918 1.00 0.00 H new ATOM 0 HD2 TYR A 55 0.164 0.985 2.612 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -2.191 2.535 6.695 1.00 0.00 H new ATOM 0 HE2 TYR A 55 0.442 3.323 3.391 1.00 0.00 H new ATOM 0 HH TYR A 55 -0.098 4.859 4.919 1.00 0.00 H new ATOM 830 N CYS A 56 -1.054 -4.277 4.640 1.00 0.00 N ATOM 831 CA CYS A 56 -1.311 -5.664 4.163 1.00 0.00 C ATOM 832 C CYS A 56 -2.047 -6.482 5.221 1.00 0.00 C ATOM 833 O CYS A 56 -2.516 -5.966 6.216 1.00 0.00 O ATOM 834 CB CYS A 56 0.028 -6.333 3.879 1.00 0.00 C ATOM 835 SG CYS A 56 0.376 -6.237 2.115 1.00 0.00 S ATOM 0 H CYS A 56 -0.175 -4.154 5.142 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.928 -5.617 3.266 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.820 -5.843 4.445 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.003 -7.374 4.201 1.00 0.00 H new ATOM 840 N ASN A 57 -2.135 -7.769 5.009 1.00 0.00 N ATOM 841 CA ASN A 57 -2.828 -8.647 5.993 1.00 0.00 C ATOM 842 C ASN A 57 -1.789 -9.349 6.870 1.00 0.00 C ATOM 843 O ASN A 57 -0.887 -9.955 6.315 1.00 0.00 O ATOM 844 CB ASN A 57 -3.658 -9.693 5.248 1.00 0.00 C ATOM 845 CG ASN A 57 -4.499 -10.489 6.248 1.00 0.00 C ATOM 846 OD1 ASN A 57 -5.243 -9.921 7.022 1.00 0.00 O ATOM 847 ND2 ASN A 57 -4.412 -11.791 6.265 1.00 0.00 N ATOM 848 OXT ASN A 57 -1.914 -9.270 8.080 1.00 0.00 O ATOM 0 H ASN A 57 -1.755 -8.250 4.194 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.484 -8.043 6.620 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.306 -9.206 4.519 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -3.002 -10.364 4.693 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -4.969 -12.331 6.928 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -3.788 -12.269 5.615 1.00 0.00 H new