USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 302 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 X(o=0,f=-0.051) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0402 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.16 K(o=-0.16,f=-1.1) USER MOD Single : A 18 ASN : amide:sc= 0.659 K(o=0.66,f=0) USER MOD Single : A 19 TYR OH : rot 15:sc= -0.599 USER MOD Single : A 21 ASN : amide:sc= -0.269 X(o=-0.27,f=-0.063) USER MOD Single : B 5 HIS : no HE2:sc= -6.89! C(o=-6.9!,f=-9.1!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0455 USER MOD Single : B 10 HIS : no HD1:sc= -2.06! K(o=-2.1!,f=0.22) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot -130:sc= -3.74! USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.104 4.082 2.429 1.00 0.00 N ATOM 11 CA ILE A 2 -4.687 4.226 1.994 1.00 0.00 C ATOM 12 C ILE A 2 -4.634 5.032 0.695 1.00 0.00 C ATOM 13 O ILE A 2 -3.651 5.682 0.396 1.00 0.00 O ATOM 14 CB ILE A 2 -4.081 2.841 1.762 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.656 2.990 1.223 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.931 2.074 0.745 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.678 3.096 2.392 1.00 0.00 C ATOM 0 HA ILE A 2 -4.119 4.744 2.767 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.059 2.294 2.704 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.401 2.134 0.598 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.585 3.877 0.594 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.499 1.087 0.580 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.946 1.966 1.127 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.954 2.622 -0.197 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.663 3.202 2.009 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.929 3.966 2.999 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.743 2.196 3.003 1.00 0.00 H new ATOM 29 N VAL A 3 -5.685 5.001 -0.079 1.00 0.00 N ATOM 30 CA VAL A 3 -5.696 5.765 -1.351 1.00 0.00 C ATOM 31 C VAL A 3 -5.275 7.210 -1.077 1.00 0.00 C ATOM 32 O VAL A 3 -4.489 7.784 -1.804 1.00 0.00 O ATOM 33 CB VAL A 3 -7.109 5.744 -1.933 1.00 0.00 C ATOM 34 CG1 VAL A 3 -7.203 6.755 -3.072 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.422 4.344 -2.462 1.00 0.00 C ATOM 0 H VAL A 3 -6.537 4.477 0.119 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.001 5.315 -2.060 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.828 6.005 -1.156 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.210 6.741 -3.488 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.981 7.752 -2.693 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.485 6.494 -3.850 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.430 4.329 -2.877 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.705 4.080 -3.240 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.355 3.624 -1.647 1.00 0.00 H new ATOM 45 N GLU A 4 -5.791 7.799 -0.036 1.00 0.00 N ATOM 46 CA GLU A 4 -5.418 9.206 0.284 1.00 0.00 C ATOM 47 C GLU A 4 -4.035 9.232 0.938 1.00 0.00 C ATOM 48 O GLU A 4 -3.479 10.282 1.191 1.00 0.00 O ATOM 49 CB GLU A 4 -6.449 9.798 1.249 1.00 0.00 C ATOM 50 CG GLU A 4 -7.538 10.521 0.454 1.00 0.00 C ATOM 51 CD GLU A 4 -7.765 11.912 1.050 1.00 0.00 C ATOM 52 OE1 GLU A 4 -7.977 11.994 2.249 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.724 12.871 0.298 1.00 0.00 O ATOM 0 H GLU A 4 -6.455 7.368 0.608 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.397 9.794 -0.633 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.891 9.007 1.855 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.964 10.492 1.935 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.244 10.605 -0.592 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.464 9.947 0.480 1.00 0.00 H new ATOM 60 N GLN A 5 -3.476 8.086 1.217 1.00 0.00 N ATOM 61 CA GLN A 5 -2.131 8.051 1.857 1.00 0.00 C ATOM 62 C GLN A 5 -1.079 7.647 0.822 1.00 0.00 C ATOM 63 O GLN A 5 0.066 8.048 0.899 1.00 0.00 O ATOM 64 CB GLN A 5 -2.135 7.036 3.001 1.00 0.00 C ATOM 65 CG GLN A 5 -0.728 6.930 3.594 1.00 0.00 C ATOM 66 CD GLN A 5 -0.781 7.232 5.093 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.531 6.616 5.823 1.00 0.00 O ATOM 68 NE2 GLN A 5 -0.008 8.160 5.587 1.00 0.00 N ATOM 0 H GLN A 5 -3.892 7.174 1.030 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.893 9.040 2.249 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.843 7.342 3.771 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.462 6.062 2.636 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.326 5.930 3.428 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.058 7.630 3.095 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.622 8.678 4.975 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.034 8.367 6.585 1.00 0.00 H new ATOM 77 N CYS A 6 -1.452 6.853 -0.143 1.00 0.00 N ATOM 78 CA CYS A 6 -0.468 6.423 -1.177 1.00 0.00 C ATOM 79 C CYS A 6 -0.733 7.168 -2.488 1.00 0.00 C ATOM 80 O CYS A 6 0.035 7.080 -3.426 1.00 0.00 O ATOM 81 CB CYS A 6 -0.598 4.916 -1.409 1.00 0.00 C ATOM 82 SG CYS A 6 0.197 4.026 -0.049 1.00 0.00 S ATOM 0 H CYS A 6 -2.395 6.483 -0.261 1.00 0.00 H new ATOM 0 HA CYS A 6 0.540 6.653 -0.832 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.650 4.637 -1.475 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.135 4.642 -2.357 1.00 0.00 H new ATOM 87 N CYS A 7 -1.809 7.900 -2.563 1.00 0.00 N ATOM 88 CA CYS A 7 -2.115 8.646 -3.816 1.00 0.00 C ATOM 89 C CYS A 7 -1.885 10.141 -3.588 1.00 0.00 C ATOM 90 O CYS A 7 -0.996 10.738 -4.162 1.00 0.00 O ATOM 91 CB CYS A 7 -3.572 8.405 -4.214 1.00 0.00 C ATOM 92 SG CYS A 7 -3.845 9.001 -5.902 1.00 0.00 S ATOM 0 H CYS A 7 -2.490 8.014 -1.812 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.461 8.297 -4.615 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.806 7.342 -4.150 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.239 8.921 -3.523 1.00 0.00 H new ATOM 97 N THR A 8 -2.679 10.753 -2.751 1.00 0.00 N ATOM 98 CA THR A 8 -2.503 12.208 -2.487 1.00 0.00 C ATOM 99 C THR A 8 -1.412 12.408 -1.432 1.00 0.00 C ATOM 100 O THR A 8 -0.865 13.481 -1.288 1.00 0.00 O ATOM 101 CB THR A 8 -3.819 12.800 -1.982 1.00 0.00 C ATOM 102 OG1 THR A 8 -3.719 14.217 -1.947 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.106 12.274 -0.578 1.00 0.00 C ATOM 0 H THR A 8 -3.441 10.308 -2.240 1.00 0.00 H new ATOM 0 HA THR A 8 -2.211 12.711 -3.409 1.00 0.00 H new ATOM 0 HB THR A 8 -4.629 12.511 -2.651 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.563 14.597 -1.625 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.044 12.695 -0.216 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.183 11.187 -0.605 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.296 12.564 0.092 1.00 0.00 H new ATOM 111 N SER A 9 -1.091 11.379 -0.695 1.00 0.00 N ATOM 112 CA SER A 9 -0.036 11.510 0.348 1.00 0.00 C ATOM 113 C SER A 9 1.135 10.586 0.005 1.00 0.00 C ATOM 114 O SER A 9 1.290 10.156 -1.120 1.00 0.00 O ATOM 115 CB SER A 9 -0.612 11.120 1.711 1.00 0.00 C ATOM 116 OG SER A 9 -0.042 11.950 2.715 1.00 0.00 O ATOM 0 H SER A 9 -1.514 10.454 -0.771 1.00 0.00 H new ATOM 0 HA SER A 9 0.313 12.542 0.385 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.697 11.229 1.705 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.398 10.073 1.923 1.00 0.00 H new ATOM 0 HG SER A 9 -0.410 11.705 3.590 1.00 0.00 H new ATOM 122 N ILE A 10 1.964 10.280 0.965 1.00 0.00 N ATOM 123 CA ILE A 10 3.124 9.389 0.694 1.00 0.00 C ATOM 124 C ILE A 10 3.028 8.140 1.573 1.00 0.00 C ATOM 125 O ILE A 10 2.347 8.129 2.579 1.00 0.00 O ATOM 126 CB ILE A 10 4.414 10.142 1.019 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.638 11.242 -0.020 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.589 9.168 0.991 1.00 0.00 C ATOM 129 CD1 ILE A 10 4.181 12.585 0.554 1.00 0.00 C ATOM 0 H ILE A 10 1.887 10.610 1.927 1.00 0.00 H new ATOM 0 HA ILE A 10 3.123 9.091 -0.354 1.00 0.00 H new ATOM 0 HB ILE A 10 4.335 10.590 2.010 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.692 11.291 -0.293 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.083 11.016 -0.931 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.510 9.703 1.222 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.429 8.384 1.731 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.668 8.721 -0.000 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.340 13.370 -0.185 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.122 12.532 0.805 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.755 12.811 1.452 1.00 0.00 H new ATOM 141 N CYS A 11 3.704 7.086 1.202 1.00 0.00 N ATOM 142 CA CYS A 11 3.651 5.839 2.018 1.00 0.00 C ATOM 143 C CYS A 11 4.775 4.895 1.584 1.00 0.00 C ATOM 144 O CYS A 11 5.016 4.701 0.408 1.00 0.00 O ATOM 145 CB CYS A 11 2.297 5.155 1.813 1.00 0.00 C ATOM 146 SG CYS A 11 2.052 4.820 0.051 1.00 0.00 S ATOM 0 H CYS A 11 4.291 7.035 0.369 1.00 0.00 H new ATOM 0 HA CYS A 11 3.776 6.087 3.072 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.258 4.225 2.380 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.495 5.791 2.188 1.00 0.00 H new ATOM 151 N SER A 12 5.465 4.305 2.523 1.00 0.00 N ATOM 152 CA SER A 12 6.572 3.372 2.162 1.00 0.00 C ATOM 153 C SER A 12 6.019 1.954 2.019 1.00 0.00 C ATOM 154 O SER A 12 5.173 1.527 2.780 1.00 0.00 O ATOM 155 CB SER A 12 7.637 3.396 3.258 1.00 0.00 C ATOM 156 OG SER A 12 7.007 3.531 4.525 1.00 0.00 O ATOM 0 H SER A 12 5.310 4.428 3.524 1.00 0.00 H new ATOM 0 HA SER A 12 7.016 3.685 1.217 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.226 2.479 3.228 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.327 4.224 3.092 1.00 0.00 H new ATOM 0 HG SER A 12 7.688 3.545 5.229 1.00 0.00 H new ATOM 162 N LEU A 13 6.487 1.217 1.048 1.00 0.00 N ATOM 163 CA LEU A 13 5.983 -0.173 0.857 1.00 0.00 C ATOM 164 C LEU A 13 6.039 -0.926 2.187 1.00 0.00 C ATOM 165 O LEU A 13 5.320 -1.883 2.398 1.00 0.00 O ATOM 166 CB LEU A 13 6.849 -0.895 -0.178 1.00 0.00 C ATOM 167 CG LEU A 13 8.299 -0.942 0.308 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.883 -2.331 0.037 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.120 0.109 -0.439 1.00 0.00 C ATOM 0 H LEU A 13 7.196 1.517 0.379 1.00 0.00 H new ATOM 0 HA LEU A 13 4.952 -0.138 0.505 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.475 -1.907 -0.337 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.793 -0.380 -1.137 1.00 0.00 H new ATOM 0 HG LEU A 13 8.331 -0.736 1.378 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.916 -2.365 0.383 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.298 -3.082 0.568 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.852 -2.536 -1.033 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.153 0.077 -0.094 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.088 -0.097 -1.509 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.705 1.098 -0.248 1.00 0.00 H new ATOM 181 N TYR A 14 6.882 -0.502 3.088 1.00 0.00 N ATOM 182 CA TYR A 14 6.973 -1.197 4.402 1.00 0.00 C ATOM 183 C TYR A 14 5.593 -1.203 5.064 1.00 0.00 C ATOM 184 O TYR A 14 5.075 -2.238 5.432 1.00 0.00 O ATOM 185 CB TYR A 14 7.972 -0.464 5.300 1.00 0.00 C ATOM 186 CG TYR A 14 8.551 -1.433 6.305 1.00 0.00 C ATOM 187 CD1 TYR A 14 9.357 -2.495 5.872 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.281 -1.271 7.670 1.00 0.00 C ATOM 189 CE1 TYR A 14 9.894 -3.393 6.805 1.00 0.00 C ATOM 190 CE2 TYR A 14 8.817 -2.169 8.603 1.00 0.00 C ATOM 191 CZ TYR A 14 9.624 -3.230 8.170 1.00 0.00 C ATOM 192 OH TYR A 14 10.151 -4.115 9.088 1.00 0.00 O ATOM 0 H TYR A 14 7.510 0.293 2.971 1.00 0.00 H new ATOM 0 HA TYR A 14 7.310 -2.223 4.253 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.769 -0.030 4.697 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.478 0.359 5.816 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.564 -2.621 4.820 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.659 -0.453 8.004 1.00 0.00 H new ATOM 0 HE1 TYR A 14 10.516 -4.211 6.471 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.608 -2.043 9.655 1.00 0.00 H new ATOM 0 HH TYR A 14 9.868 -3.858 9.990 1.00 0.00 H new ATOM 202 N GLN A 15 4.988 -0.054 5.209 1.00 0.00 N ATOM 203 CA GLN A 15 3.639 0.002 5.838 1.00 0.00 C ATOM 204 C GLN A 15 2.623 -0.659 4.905 1.00 0.00 C ATOM 205 O GLN A 15 1.627 -1.204 5.338 1.00 0.00 O ATOM 206 CB GLN A 15 3.243 1.463 6.071 1.00 0.00 C ATOM 207 CG GLN A 15 3.656 1.885 7.482 1.00 0.00 C ATOM 208 CD GLN A 15 2.657 1.324 8.496 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.467 1.329 8.258 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.095 0.838 9.625 1.00 0.00 N ATOM 0 H GLN A 15 5.370 0.846 4.919 1.00 0.00 H new ATOM 0 HA GLN A 15 3.658 -0.523 6.793 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.725 2.104 5.333 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.167 1.584 5.944 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.659 1.520 7.703 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.690 2.972 7.552 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.095 0.834 9.825 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.437 0.462 10.308 1.00 0.00 H new ATOM 219 N LEU A 16 2.873 -0.618 3.624 1.00 0.00 N ATOM 220 CA LEU A 16 1.935 -1.242 2.655 1.00 0.00 C ATOM 221 C LEU A 16 1.758 -2.720 2.976 1.00 0.00 C ATOM 222 O LEU A 16 0.671 -3.257 2.907 1.00 0.00 O ATOM 223 CB LEU A 16 2.529 -1.123 1.259 1.00 0.00 C ATOM 224 CG LEU A 16 2.133 0.211 0.647 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.705 0.284 -0.760 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.609 0.314 0.590 1.00 0.00 C ATOM 0 H LEU A 16 3.692 -0.176 3.208 1.00 0.00 H new ATOM 0 HA LEU A 16 0.970 -0.738 2.713 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.615 -1.204 1.307 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.176 -1.941 0.632 1.00 0.00 H new ATOM 0 HG LEU A 16 2.521 1.032 1.250 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.431 1.236 -1.215 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.791 0.203 -0.716 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.304 -0.534 -1.359 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.325 1.271 0.151 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.212 -0.497 -0.020 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.202 0.242 1.598 1.00 0.00 H new ATOM 238 N GLU A 17 2.824 -3.392 3.303 1.00 0.00 N ATOM 239 CA GLU A 17 2.716 -4.841 3.601 1.00 0.00 C ATOM 240 C GLU A 17 1.501 -5.093 4.498 1.00 0.00 C ATOM 241 O GLU A 17 0.909 -6.153 4.475 1.00 0.00 O ATOM 242 CB GLU A 17 3.986 -5.317 4.309 1.00 0.00 C ATOM 243 CG GLU A 17 4.068 -4.676 5.696 1.00 0.00 C ATOM 244 CD GLU A 17 3.529 -5.653 6.743 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.709 -6.481 6.384 1.00 0.00 O ATOM 246 OE2 GLU A 17 3.946 -5.555 7.886 1.00 0.00 O ATOM 0 H GLU A 17 3.763 -3.000 3.376 1.00 0.00 H new ATOM 0 HA GLU A 17 2.596 -5.392 2.668 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.980 -6.403 4.399 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.864 -5.051 3.721 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.100 -4.413 5.926 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.492 -3.751 5.715 1.00 0.00 H new ATOM 253 N ASN A 18 1.125 -4.124 5.288 1.00 0.00 N ATOM 254 CA ASN A 18 -0.053 -4.310 6.183 1.00 0.00 C ATOM 255 C ASN A 18 -1.307 -4.522 5.333 1.00 0.00 C ATOM 256 O ASN A 18 -2.303 -5.041 5.797 1.00 0.00 O ATOM 257 CB ASN A 18 -0.234 -3.064 7.054 1.00 0.00 C ATOM 258 CG ASN A 18 -0.800 -3.471 8.417 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.313 -3.039 9.442 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.815 -4.288 8.470 1.00 0.00 N ATOM 0 H ASN A 18 1.581 -3.214 5.352 1.00 0.00 H new ATOM 0 HA ASN A 18 0.108 -5.179 6.821 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.721 -2.555 7.182 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.907 -2.360 6.565 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.200 -4.565 9.373 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.224 -4.650 7.608 1.00 0.00 H new ATOM 267 N TYR A 19 -1.263 -4.127 4.091 1.00 0.00 N ATOM 268 CA TYR A 19 -2.453 -4.306 3.210 1.00 0.00 C ATOM 269 C TYR A 19 -2.369 -5.664 2.512 1.00 0.00 C ATOM 270 O TYR A 19 -3.144 -5.964 1.626 1.00 0.00 O ATOM 271 CB TYR A 19 -2.479 -3.191 2.163 1.00 0.00 C ATOM 272 CG TYR A 19 -2.648 -1.859 2.854 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.595 -1.320 3.605 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.859 -1.162 2.745 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.751 -0.084 4.246 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.015 0.074 3.386 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.962 0.613 4.136 1.00 0.00 C ATOM 278 OH TYR A 19 -3.117 1.830 4.769 1.00 0.00 O ATOM 0 H TYR A 19 -0.456 -3.688 3.647 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.363 -4.263 3.809 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.555 -3.199 1.584 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.296 -3.355 1.461 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.662 -1.858 3.690 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.671 -1.577 2.167 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.939 0.331 4.824 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.948 0.612 3.302 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.240 2.171 5.042 1.00 0.00 H new ATOM 288 N CYS A 20 -1.437 -6.486 2.906 1.00 0.00 N ATOM 289 CA CYS A 20 -1.305 -7.824 2.267 1.00 0.00 C ATOM 290 C CYS A 20 -2.057 -8.863 3.107 1.00 0.00 C ATOM 291 O CYS A 20 -2.192 -8.725 4.306 1.00 0.00 O ATOM 292 CB CYS A 20 0.177 -8.200 2.180 1.00 0.00 C ATOM 293 SG CYS A 20 0.341 -9.953 1.760 1.00 0.00 S ATOM 0 H CYS A 20 -0.761 -6.289 3.644 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.729 -7.797 1.263 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.673 -7.588 1.427 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.670 -7.997 3.131 1.00 0.00 H new ATOM 298 N ASN A 21 -2.544 -9.900 2.484 1.00 0.00 N ATOM 299 CA ASN A 21 -3.285 -10.947 3.244 1.00 0.00 C ATOM 300 C ASN A 21 -2.288 -11.945 3.837 1.00 0.00 C ATOM 301 O ASN A 21 -2.644 -13.104 3.963 1.00 0.00 O ATOM 302 CB ASN A 21 -4.241 -11.682 2.301 1.00 0.00 C ATOM 303 CG ASN A 21 -5.590 -10.962 2.280 1.00 0.00 C ATOM 304 OD1 ASN A 21 -6.286 -10.924 3.275 1.00 0.00 O ATOM 305 ND2 ASN A 21 -5.993 -10.387 1.181 1.00 0.00 N ATOM 306 OXT ASN A 21 -1.186 -11.531 4.157 1.00 0.00 O ATOM 0 H ASN A 21 -2.461 -10.068 1.481 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.855 -10.479 4.047 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.821 -11.719 1.296 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.372 -12.713 2.630 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.892 -9.906 1.157 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.409 -10.418 0.345 1.00 0.00 H new ATOM 383 N HIS B 5 4.315 9.242 -4.687 1.00 0.00 N ATOM 384 CA HIS B 5 2.842 9.025 -4.630 1.00 0.00 C ATOM 385 C HIS B 5 2.430 8.093 -5.771 1.00 0.00 C ATOM 386 O HIS B 5 2.714 8.348 -6.925 1.00 0.00 O ATOM 387 CB HIS B 5 2.120 10.366 -4.785 1.00 0.00 C ATOM 388 CG HIS B 5 2.650 11.348 -3.778 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.804 12.146 -3.039 1.00 0.00 N ATOM 390 CD2 HIS B 5 3.932 11.652 -3.404 1.00 0.00 C ATOM 391 CE1 HIS B 5 2.581 12.903 -2.249 1.00 0.00 C ATOM 392 NE2 HIS B 5 3.889 12.635 -2.437 1.00 0.00 N ATOM 0 HA HIS B 5 2.574 8.579 -3.672 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.264 10.752 -5.794 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.048 10.231 -4.645 1.00 0.00 H new ATOM 0 HD1 HIS B 5 0.785 12.159 -3.084 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.828 11.198 -3.800 1.00 0.00 H new ATOM 0 HE1 HIS B 5 2.205 13.636 -1.550 1.00 0.00 H new ATOM 400 N LEU B 6 1.763 7.015 -5.463 1.00 0.00 N ATOM 401 CA LEU B 6 1.340 6.074 -6.537 1.00 0.00 C ATOM 402 C LEU B 6 -0.165 5.827 -6.435 1.00 0.00 C ATOM 403 O LEU B 6 -0.707 5.670 -5.358 1.00 0.00 O ATOM 404 CB LEU B 6 2.086 4.749 -6.380 1.00 0.00 C ATOM 405 CG LEU B 6 3.571 4.958 -6.685 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.257 3.601 -6.834 1.00 0.00 C ATOM 407 CD2 LEU B 6 3.720 5.745 -7.989 1.00 0.00 C ATOM 0 H LEU B 6 1.493 6.746 -4.517 1.00 0.00 H new ATOM 0 HA LEU B 6 1.572 6.507 -7.510 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.962 4.368 -5.366 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.667 4.002 -7.054 1.00 0.00 H new ATOM 0 HG LEU B 6 4.032 5.514 -5.869 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.315 3.750 -7.051 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.153 3.037 -5.907 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.794 3.047 -7.650 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.778 5.893 -8.206 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.257 5.189 -8.804 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.231 6.714 -7.887 1.00 0.00 H new ATOM 419 N CYS B 7 -0.847 5.785 -7.546 1.00 0.00 N ATOM 420 CA CYS B 7 -2.316 5.542 -7.513 1.00 0.00 C ATOM 421 C CYS B 7 -2.672 4.459 -8.530 1.00 0.00 C ATOM 422 O CYS B 7 -1.811 3.809 -9.085 1.00 0.00 O ATOM 423 CB CYS B 7 -3.056 6.835 -7.863 1.00 0.00 C ATOM 424 SG CYS B 7 -2.314 8.218 -6.963 1.00 0.00 S ATOM 0 H CYS B 7 -0.449 5.909 -8.477 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.610 5.216 -6.515 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.005 7.017 -8.937 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.111 6.744 -7.605 1.00 0.00 H new ATOM 429 N GLY B 8 -3.936 4.262 -8.778 1.00 0.00 N ATOM 430 CA GLY B 8 -4.352 3.222 -9.761 1.00 0.00 C ATOM 431 C GLY B 8 -3.547 1.939 -9.536 1.00 0.00 C ATOM 432 O GLY B 8 -3.046 1.686 -8.457 1.00 0.00 O ATOM 0 H GLY B 8 -4.701 4.777 -8.342 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.417 3.016 -9.656 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.196 3.586 -10.776 1.00 0.00 H new ATOM 436 N SER B 9 -3.423 1.125 -10.550 1.00 0.00 N ATOM 437 CA SER B 9 -2.660 -0.146 -10.400 1.00 0.00 C ATOM 438 C SER B 9 -1.215 0.161 -9.992 1.00 0.00 C ATOM 439 O SER B 9 -0.544 -0.653 -9.388 1.00 0.00 O ATOM 440 CB SER B 9 -2.664 -0.901 -11.728 1.00 0.00 C ATOM 441 OG SER B 9 -2.583 0.029 -12.799 1.00 0.00 O ATOM 0 H SER B 9 -3.818 1.286 -11.476 1.00 0.00 H new ATOM 0 HA SER B 9 -3.129 -0.758 -9.629 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.823 -1.593 -11.768 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.572 -1.497 -11.817 1.00 0.00 H new ATOM 0 HG SER B 9 -2.584 -0.454 -13.652 1.00 0.00 H new ATOM 447 N HIS B 10 -0.731 1.328 -10.317 1.00 0.00 N ATOM 448 CA HIS B 10 0.672 1.682 -9.947 1.00 0.00 C ATOM 449 C HIS B 10 0.835 1.599 -8.431 1.00 0.00 C ATOM 450 O HIS B 10 1.742 0.969 -7.928 1.00 0.00 O ATOM 451 CB HIS B 10 1.000 3.110 -10.403 1.00 0.00 C ATOM 452 CG HIS B 10 0.268 3.431 -11.677 1.00 0.00 C ATOM 453 ND1 HIS B 10 0.831 3.188 -12.911 1.00 0.00 N ATOM 454 CD2 HIS B 10 -0.965 3.981 -11.888 1.00 0.00 C ATOM 455 CE1 HIS B 10 -0.062 3.593 -13.826 1.00 0.00 C ATOM 456 NE2 HIS B 10 -1.178 4.085 -13.247 1.00 0.00 N ATOM 0 H HIS B 10 -1.243 2.051 -10.822 1.00 0.00 H new ATOM 0 HA HIS B 10 1.349 0.983 -10.437 1.00 0.00 H new ATOM 0 HB2 HIS B 10 0.720 3.821 -9.626 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.074 3.212 -10.557 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -1.659 4.284 -11.118 1.00 0.00 H new ATOM 0 HE1 HIS B 10 0.092 3.533 -14.893 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -2.005 4.456 -13.716 1.00 0.00 H new ATOM 464 N LEU B 11 -0.033 2.239 -7.700 1.00 0.00 N ATOM 465 CA LEU B 11 0.081 2.201 -6.218 1.00 0.00 C ATOM 466 C LEU B 11 0.008 0.750 -5.729 1.00 0.00 C ATOM 467 O LEU B 11 0.710 0.359 -4.819 1.00 0.00 O ATOM 468 CB LEU B 11 -1.031 3.052 -5.601 1.00 0.00 C ATOM 469 CG LEU B 11 -2.247 2.201 -5.269 1.00 0.00 C ATOM 470 CD1 LEU B 11 -2.061 1.570 -3.893 1.00 0.00 C ATOM 471 CD2 LEU B 11 -3.472 3.094 -5.255 1.00 0.00 C ATOM 0 H LEU B 11 -0.814 2.785 -8.064 1.00 0.00 H new ATOM 0 HA LEU B 11 1.041 2.613 -5.908 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.664 3.537 -4.696 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.315 3.844 -6.294 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.369 1.413 -6.012 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.931 0.959 -3.652 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.168 0.944 -3.897 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.950 2.355 -3.145 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.354 2.498 -5.018 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.347 3.872 -4.502 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.598 3.555 -6.235 1.00 0.00 H new ATOM 483 N VAL B 12 -0.823 -0.059 -6.334 1.00 0.00 N ATOM 484 CA VAL B 12 -0.902 -1.483 -5.890 1.00 0.00 C ATOM 485 C VAL B 12 0.262 -2.251 -6.496 1.00 0.00 C ATOM 486 O VAL B 12 0.817 -3.127 -5.873 1.00 0.00 O ATOM 487 CB VAL B 12 -2.220 -2.150 -6.302 1.00 0.00 C ATOM 488 CG1 VAL B 12 -3.152 -2.205 -5.100 1.00 0.00 C ATOM 489 CG2 VAL B 12 -2.899 -1.362 -7.415 1.00 0.00 C ATOM 0 H VAL B 12 -1.441 0.198 -7.104 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.856 -1.498 -4.801 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.002 -3.156 -6.662 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.090 -2.679 -5.389 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.684 -2.783 -4.303 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.350 -1.193 -4.746 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.832 -1.853 -7.692 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.110 -0.351 -7.068 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.241 -1.318 -8.283 1.00 0.00 H new ATOM 499 N GLU B 13 0.657 -1.922 -7.697 1.00 0.00 N ATOM 500 CA GLU B 13 1.812 -2.640 -8.305 1.00 0.00 C ATOM 501 C GLU B 13 2.910 -2.709 -7.250 1.00 0.00 C ATOM 502 O GLU B 13 3.663 -3.659 -7.171 1.00 0.00 O ATOM 503 CB GLU B 13 2.314 -1.881 -9.531 1.00 0.00 C ATOM 504 CG GLU B 13 1.530 -2.329 -10.765 1.00 0.00 C ATOM 505 CD GLU B 13 1.747 -3.826 -10.992 1.00 0.00 C ATOM 506 OE1 GLU B 13 2.616 -4.384 -10.341 1.00 0.00 O ATOM 507 OE2 GLU B 13 1.040 -4.390 -11.811 1.00 0.00 O ATOM 0 H GLU B 13 0.235 -1.196 -8.276 1.00 0.00 H new ATOM 0 HA GLU B 13 1.519 -3.640 -8.623 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.195 -0.808 -9.381 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.378 -2.067 -9.676 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.469 -2.121 -10.630 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.856 -1.767 -11.640 1.00 0.00 H new ATOM 514 N ALA B 14 2.965 -1.714 -6.405 1.00 0.00 N ATOM 515 CA ALA B 14 3.965 -1.718 -5.310 1.00 0.00 C ATOM 516 C ALA B 14 3.486 -2.731 -4.274 1.00 0.00 C ATOM 517 O ALA B 14 4.230 -3.578 -3.823 1.00 0.00 O ATOM 518 CB ALA B 14 4.050 -0.324 -4.688 1.00 0.00 C ATOM 0 H ALA B 14 2.355 -0.897 -6.430 1.00 0.00 H new ATOM 0 HA ALA B 14 4.956 -1.984 -5.679 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.785 -0.329 -3.883 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.350 0.396 -5.449 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.076 -0.044 -4.287 1.00 0.00 H new ATOM 524 N LEU B 15 2.223 -2.675 -3.926 1.00 0.00 N ATOM 525 CA LEU B 15 1.679 -3.664 -2.957 1.00 0.00 C ATOM 526 C LEU B 15 1.808 -5.048 -3.587 1.00 0.00 C ATOM 527 O LEU B 15 2.329 -5.978 -3.004 1.00 0.00 O ATOM 528 CB LEU B 15 0.203 -3.362 -2.698 1.00 0.00 C ATOM 529 CG LEU B 15 0.090 -2.402 -1.522 1.00 0.00 C ATOM 530 CD1 LEU B 15 -1.320 -1.823 -1.472 1.00 0.00 C ATOM 531 CD2 LEU B 15 0.378 -3.158 -0.224 1.00 0.00 C ATOM 0 H LEU B 15 1.552 -1.989 -4.272 1.00 0.00 H new ATOM 0 HA LEU B 15 2.222 -3.617 -2.013 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.253 -2.924 -3.586 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.338 -4.284 -2.484 1.00 0.00 H new ATOM 0 HG LEU B 15 0.810 -1.592 -1.640 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.401 -1.136 -0.630 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.527 -1.288 -2.399 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.041 -2.631 -1.351 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.298 -2.474 0.621 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.344 -3.966 -0.106 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.385 -3.573 -0.261 1.00 0.00 H new ATOM 543 N TYR B 16 1.350 -5.163 -4.801 1.00 0.00 N ATOM 544 CA TYR B 16 1.440 -6.446 -5.535 1.00 0.00 C ATOM 545 C TYR B 16 2.854 -7.009 -5.381 1.00 0.00 C ATOM 546 O TYR B 16 3.075 -8.199 -5.476 1.00 0.00 O ATOM 547 CB TYR B 16 1.154 -6.173 -7.014 1.00 0.00 C ATOM 548 CG TYR B 16 -0.108 -6.879 -7.432 1.00 0.00 C ATOM 549 CD1 TYR B 16 -0.097 -8.263 -7.642 1.00 0.00 C ATOM 550 CD2 TYR B 16 -1.289 -6.150 -7.615 1.00 0.00 C ATOM 551 CE1 TYR B 16 -1.271 -8.920 -8.034 1.00 0.00 C ATOM 552 CE2 TYR B 16 -2.464 -6.806 -8.006 1.00 0.00 C ATOM 553 CZ TYR B 16 -2.455 -8.192 -8.214 1.00 0.00 C ATOM 554 OH TYR B 16 -3.611 -8.840 -8.601 1.00 0.00 O ATOM 0 H TYR B 16 0.909 -4.405 -5.322 1.00 0.00 H new ATOM 0 HA TYR B 16 0.721 -7.165 -5.142 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.053 -5.101 -7.182 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.991 -6.514 -7.624 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.815 -8.824 -7.502 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -1.295 -5.082 -7.455 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.263 -9.988 -8.197 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.376 -6.244 -8.147 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.340 -8.190 -8.679 1.00 0.00 H new ATOM 564 N LEU B 17 3.814 -6.156 -5.142 1.00 0.00 N ATOM 565 CA LEU B 17 5.213 -6.632 -4.980 1.00 0.00 C ATOM 566 C LEU B 17 5.500 -6.882 -3.499 1.00 0.00 C ATOM 567 O LEU B 17 6.175 -7.828 -3.142 1.00 0.00 O ATOM 568 CB LEU B 17 6.176 -5.573 -5.511 1.00 0.00 C ATOM 569 CG LEU B 17 7.613 -5.995 -5.209 1.00 0.00 C ATOM 570 CD1 LEU B 17 7.807 -7.471 -5.563 1.00 0.00 C ATOM 571 CD2 LEU B 17 8.573 -5.149 -6.042 1.00 0.00 C ATOM 0 H LEU B 17 3.686 -5.148 -5.052 1.00 0.00 H new ATOM 0 HA LEU B 17 5.347 -7.559 -5.538 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.040 -5.448 -6.585 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.964 -4.609 -5.049 1.00 0.00 H new ATOM 0 HG LEU B 17 7.814 -5.849 -4.148 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.834 -7.765 -5.345 1.00 0.00 H new ATOM 0 HD12 LEU B 17 7.122 -8.080 -4.973 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.604 -7.621 -6.623 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.599 -5.447 -5.829 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.364 -5.298 -7.101 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.442 -4.096 -5.791 1.00 0.00 H new ATOM 583 N VAL B 18 4.993 -6.045 -2.632 1.00 0.00 N ATOM 584 CA VAL B 18 5.241 -6.246 -1.176 1.00 0.00 C ATOM 585 C VAL B 18 5.054 -7.728 -0.842 1.00 0.00 C ATOM 586 O VAL B 18 5.884 -8.344 -0.201 1.00 0.00 O ATOM 587 CB VAL B 18 4.266 -5.372 -0.365 1.00 0.00 C ATOM 588 CG1 VAL B 18 2.984 -6.144 -0.035 1.00 0.00 C ATOM 589 CG2 VAL B 18 4.944 -4.935 0.935 1.00 0.00 C ATOM 0 H VAL B 18 4.421 -5.235 -2.869 1.00 0.00 H new ATOM 0 HA VAL B 18 6.259 -5.952 -0.920 1.00 0.00 H new ATOM 0 HB VAL B 18 4.000 -4.500 -0.963 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.312 -5.505 0.538 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.494 -6.449 -0.960 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.233 -7.028 0.552 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.258 -4.316 1.513 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.216 -5.815 1.517 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.842 -4.362 0.702 1.00 0.00 H new ATOM 599 N CYS B 19 3.973 -8.306 -1.286 1.00 0.00 N ATOM 600 CA CYS B 19 3.733 -9.753 -1.014 1.00 0.00 C ATOM 601 C CYS B 19 3.971 -10.557 -2.296 1.00 0.00 C ATOM 602 O CYS B 19 4.882 -11.356 -2.378 1.00 0.00 O ATOM 603 CB CYS B 19 2.295 -9.962 -0.541 1.00 0.00 C ATOM 604 SG CYS B 19 2.285 -10.147 1.259 1.00 0.00 S ATOM 0 H CYS B 19 3.244 -7.840 -1.826 1.00 0.00 H new ATOM 0 HA CYS B 19 4.418 -10.091 -0.236 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.675 -9.115 -0.835 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.869 -10.848 -1.012 1.00 0.00 H new ATOM 619 N GLU B 21 2.471 -12.967 -3.315 1.00 0.00 N ATOM 620 CA GLU B 21 2.295 -14.418 -3.021 1.00 0.00 C ATOM 621 C GLU B 21 1.138 -14.612 -2.036 1.00 0.00 C ATOM 622 O GLU B 21 0.408 -15.580 -2.108 1.00 0.00 O ATOM 623 CB GLU B 21 3.582 -14.972 -2.408 1.00 0.00 C ATOM 624 CG GLU B 21 3.856 -16.366 -2.972 1.00 0.00 C ATOM 625 CD GLU B 21 3.690 -17.407 -1.863 1.00 0.00 C ATOM 626 OE1 GLU B 21 4.092 -17.123 -0.748 1.00 0.00 O ATOM 627 OE2 GLU B 21 3.163 -18.469 -2.150 1.00 0.00 O ATOM 0 HA GLU B 21 2.072 -14.948 -3.947 1.00 0.00 H new ATOM 0 HB2 GLU B 21 4.418 -14.308 -2.629 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.490 -15.019 -1.323 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.170 -16.580 -3.792 1.00 0.00 H new ATOM 0 HG3 GLU B 21 4.865 -16.413 -3.381 1.00 0.00 H new ATOM 634 N ARG B 22 0.967 -13.704 -1.117 1.00 0.00 N ATOM 635 CA ARG B 22 -0.140 -13.841 -0.129 1.00 0.00 C ATOM 636 C ARG B 22 -1.468 -13.485 -0.798 1.00 0.00 C ATOM 637 O ARG B 22 -2.380 -14.285 -0.857 1.00 0.00 O ATOM 638 CB ARG B 22 0.109 -12.893 1.045 1.00 0.00 C ATOM 639 CG ARG B 22 0.546 -13.700 2.268 1.00 0.00 C ATOM 640 CD ARG B 22 1.539 -12.878 3.090 1.00 0.00 C ATOM 641 NE ARG B 22 1.932 -13.645 4.306 1.00 0.00 N ATOM 642 CZ ARG B 22 2.835 -13.163 5.114 1.00 0.00 C ATOM 643 NH1 ARG B 22 3.137 -11.895 5.075 1.00 0.00 N ATOM 644 NH2 ARG B 22 3.437 -13.951 5.964 1.00 0.00 N ATOM 0 H ARG B 22 1.546 -12.872 -1.007 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.180 -14.868 0.233 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.877 -12.166 0.782 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.797 -12.331 1.271 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -0.321 -13.958 2.876 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.005 -14.637 1.954 1.00 0.00 H new ATOM 0 HD2 ARG B 22 2.420 -12.648 2.491 1.00 0.00 H new ATOM 0 HD3 ARG B 22 1.091 -11.927 3.376 1.00 0.00 H new ATOM 0 HE ARG B 22 1.496 -14.545 4.506 1.00 0.00 H new ATOM 0 HH11 ARG B 22 2.667 -11.279 4.412 1.00 0.00 H new ATOM 0 HH12 ARG B 22 3.843 -11.519 5.708 1.00 0.00 H new ATOM 0 HH21 ARG B 22 3.201 -14.943 5.996 1.00 0.00 H new ATOM 0 HH22 ARG B 22 4.143 -13.575 6.596 1.00 0.00 H new ATOM 668 N PHE B 24 -2.684 -9.549 -1.322 1.00 0.00 N ATOM 669 CA PHE B 24 -3.172 -8.296 -0.678 1.00 0.00 C ATOM 670 C PHE B 24 -4.554 -7.935 -1.237 1.00 0.00 C ATOM 671 O PHE B 24 -5.169 -8.706 -1.945 1.00 0.00 O ATOM 672 CB PHE B 24 -2.187 -7.157 -0.974 1.00 0.00 C ATOM 673 CG PHE B 24 -2.375 -6.678 -2.395 1.00 0.00 C ATOM 674 CD1 PHE B 24 -1.737 -7.343 -3.451 1.00 0.00 C ATOM 675 CD2 PHE B 24 -3.200 -5.576 -2.658 1.00 0.00 C ATOM 676 CE1 PHE B 24 -1.925 -6.906 -4.769 1.00 0.00 C ATOM 677 CE2 PHE B 24 -3.386 -5.138 -3.976 1.00 0.00 C ATOM 678 CZ PHE B 24 -2.749 -5.802 -5.030 1.00 0.00 C ATOM 0 HA PHE B 24 -3.246 -8.445 0.399 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.348 -6.334 -0.278 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.163 -7.502 -0.828 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -1.101 -8.192 -3.249 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.693 -5.064 -1.845 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -1.435 -7.419 -5.583 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.021 -4.288 -4.178 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.892 -5.464 -6.046 1.00 0.00 H new ATOM 688 N PHE B 25 -5.039 -6.765 -0.922 1.00 0.00 N ATOM 689 CA PHE B 25 -6.372 -6.345 -1.434 1.00 0.00 C ATOM 690 C PHE B 25 -6.470 -4.819 -1.405 1.00 0.00 C ATOM 691 O PHE B 25 -6.519 -4.211 -0.356 1.00 0.00 O ATOM 692 CB PHE B 25 -7.467 -6.943 -0.552 1.00 0.00 C ATOM 693 CG PHE B 25 -7.190 -6.603 0.893 1.00 0.00 C ATOM 694 CD1 PHE B 25 -6.152 -7.247 1.578 1.00 0.00 C ATOM 695 CD2 PHE B 25 -7.972 -5.643 1.549 1.00 0.00 C ATOM 696 CE1 PHE B 25 -5.895 -6.930 2.919 1.00 0.00 C ATOM 697 CE2 PHE B 25 -7.716 -5.327 2.890 1.00 0.00 C ATOM 698 CZ PHE B 25 -6.676 -5.970 3.575 1.00 0.00 C ATOM 0 H PHE B 25 -4.567 -6.081 -0.330 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.497 -6.698 -2.458 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.441 -6.553 -0.848 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.503 -8.025 -0.682 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -5.550 -7.988 1.073 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.772 -5.146 1.021 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -5.094 -7.426 3.447 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.320 -4.588 3.396 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.477 -5.725 4.608 1.00 0.00 H new ATOM 708 N TYR B 26 -6.493 -4.194 -2.553 1.00 0.00 N ATOM 709 CA TYR B 26 -6.582 -2.708 -2.585 1.00 0.00 C ATOM 710 C TYR B 26 -7.945 -2.280 -3.132 1.00 0.00 C ATOM 711 O TYR B 26 -8.407 -2.779 -4.139 1.00 0.00 O ATOM 712 CB TYR B 26 -5.477 -2.147 -3.478 1.00 0.00 C ATOM 713 CG TYR B 26 -5.219 -0.709 -3.100 1.00 0.00 C ATOM 714 CD1 TYR B 26 -6.041 0.307 -3.607 1.00 0.00 C ATOM 715 CD2 TYR B 26 -4.163 -0.391 -2.239 1.00 0.00 C ATOM 716 CE1 TYR B 26 -5.804 1.641 -3.251 1.00 0.00 C ATOM 717 CE2 TYR B 26 -3.923 0.943 -1.884 1.00 0.00 C ATOM 718 CZ TYR B 26 -4.745 1.960 -2.390 1.00 0.00 C ATOM 719 OH TYR B 26 -4.510 3.273 -2.041 1.00 0.00 O ATOM 0 H TYR B 26 -6.454 -4.648 -3.466 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.463 -2.322 -1.573 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.566 -2.735 -3.364 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.770 -2.214 -4.526 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.856 0.062 -4.271 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.532 -1.175 -1.847 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.438 2.424 -3.640 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -3.106 1.188 -1.221 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.563 3.484 -2.179 1.00 0.00 H new