USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 271 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 1 GLY N :NH3+ 161:sc= 1.01 (180deg=0.74) USER MOD Single : A 6 ASN : amide:sc= 0.102 K(o=0.1,f=-2.5) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.0291 X(o=-0.029,f=-0.51) USER MOD Single : A 11 HIS : no HE2:sc= -1.51 K(o=-1.5,f=-2.2!) USER MOD Single : A 13 HIS : no HD1:sc= -2.79! C(o=-2.8!,f=-4.4!) USER MOD Single : A 15 LYS NZ :NH3+ -128:sc= 0.313 (180deg=0) USER MOD Single : A 16 SER OG : rot 3:sc= 0.765 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= -0.258 K(o=-0.26,f=-1.4) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.770 4.512 2.606 1.00 0.00 N ATOM 2 CA GLY A 1 -6.658 5.498 2.759 1.00 0.00 C ATOM 3 C GLY A 1 -5.491 5.130 1.832 1.00 0.00 C ATOM 4 O GLY A 1 -5.507 4.106 1.173 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.398 4.566 3.433 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.312 4.730 1.745 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.376 3.553 2.533 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.016 6.500 2.524 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.318 5.516 3.794 1.00 0.00 H new ATOM 10 N PHE A 2 -4.476 5.965 1.787 1.00 0.00 N ATOM 11 CA PHE A 2 -3.283 5.693 0.914 1.00 0.00 C ATOM 12 C PHE A 2 -3.712 5.593 -0.563 1.00 0.00 C ATOM 13 O PHE A 2 -3.068 4.933 -1.363 1.00 0.00 O ATOM 14 CB PHE A 2 -2.611 4.380 1.349 1.00 0.00 C ATOM 15 CG PHE A 2 -2.471 4.346 2.856 1.00 0.00 C ATOM 16 CD1 PHE A 2 -1.611 5.243 3.502 1.00 0.00 C ATOM 17 CD2 PHE A 2 -3.205 3.418 3.605 1.00 0.00 C ATOM 18 CE1 PHE A 2 -1.484 5.210 4.897 1.00 0.00 C ATOM 19 CE2 PHE A 2 -3.078 3.387 4.998 1.00 0.00 C ATOM 20 CZ PHE A 2 -2.218 4.283 5.645 1.00 0.00 C ATOM 0 H PHE A 2 -4.422 6.831 2.323 1.00 0.00 H new ATOM 0 HA PHE A 2 -2.575 6.515 1.019 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.203 3.529 1.011 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.630 4.292 0.882 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -1.046 5.960 2.925 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -3.869 2.726 3.108 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -0.819 5.900 5.395 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -3.644 2.671 5.575 1.00 0.00 H new ATOM 0 HZ PHE A 2 -2.121 4.258 6.720 1.00 0.00 H new ATOM 30 N GLY A 3 -4.788 6.255 -0.930 1.00 0.00 N ATOM 31 CA GLY A 3 -5.263 6.215 -2.346 1.00 0.00 C ATOM 32 C GLY A 3 -5.825 4.828 -2.677 1.00 0.00 C ATOM 33 O GLY A 3 -5.417 4.204 -3.637 1.00 0.00 O ATOM 0 H GLY A 3 -5.357 6.823 -0.303 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.031 6.973 -2.501 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.440 6.452 -3.020 1.00 0.00 H new ATOM 37 N CYS A 4 -6.765 4.349 -1.897 1.00 0.00 N ATOM 38 CA CYS A 4 -7.369 3.006 -2.168 1.00 0.00 C ATOM 39 C CYS A 4 -8.794 3.194 -2.713 1.00 0.00 C ATOM 40 O CYS A 4 -9.407 4.219 -2.480 1.00 0.00 O ATOM 41 CB CYS A 4 -7.417 2.194 -0.871 1.00 0.00 C ATOM 42 SG CYS A 4 -5.796 1.454 -0.560 1.00 0.00 S ATOM 0 H CYS A 4 -7.141 4.833 -1.081 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.764 2.473 -2.902 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.701 2.837 -0.038 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.176 1.415 -0.945 1.00 0.00 H new ATOM 47 N PRO A 5 -9.287 2.196 -3.422 1.00 0.00 N ATOM 48 CA PRO A 5 -8.550 0.943 -3.711 1.00 0.00 C ATOM 49 C PRO A 5 -7.590 1.095 -4.914 1.00 0.00 C ATOM 50 O PRO A 5 -7.221 0.112 -5.534 1.00 0.00 O ATOM 51 CB PRO A 5 -9.671 -0.046 -4.053 1.00 0.00 C ATOM 52 CG PRO A 5 -10.884 0.801 -4.509 1.00 0.00 C ATOM 53 CD PRO A 5 -10.653 2.230 -3.987 1.00 0.00 C ATOM 0 HA PRO A 5 -7.921 0.634 -2.876 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -9.357 -0.730 -4.842 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.928 -0.655 -3.187 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -10.972 0.796 -5.595 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -11.813 0.390 -4.112 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.734 2.964 -4.789 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.390 2.501 -3.231 1.00 0.00 H new ATOM 61 N ASN A 6 -7.184 2.306 -5.245 1.00 0.00 N ATOM 62 CA ASN A 6 -6.253 2.514 -6.402 1.00 0.00 C ATOM 63 C ASN A 6 -4.959 1.708 -6.198 1.00 0.00 C ATOM 64 O ASN A 6 -4.410 1.655 -5.111 1.00 0.00 O ATOM 65 CB ASN A 6 -5.907 4.003 -6.517 1.00 0.00 C ATOM 66 CG ASN A 6 -5.466 4.323 -7.947 1.00 0.00 C ATOM 67 OD1 ASN A 6 -4.356 4.018 -8.335 1.00 0.00 O ATOM 68 ND2 ASN A 6 -6.294 4.930 -8.753 1.00 0.00 N ATOM 0 H ASN A 6 -7.461 3.159 -4.759 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.744 2.175 -7.314 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.773 4.609 -6.249 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.112 4.256 -5.816 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -6.009 5.148 -9.708 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.226 5.186 -8.428 1.00 0.00 H new ATOM 75 N ASN A 7 -4.476 1.080 -7.244 1.00 0.00 N ATOM 76 CA ASN A 7 -3.223 0.267 -7.139 1.00 0.00 C ATOM 77 C ASN A 7 -1.994 1.179 -7.254 1.00 0.00 C ATOM 78 O ASN A 7 -1.018 1.002 -6.547 1.00 0.00 O ATOM 79 CB ASN A 7 -3.191 -0.775 -8.265 1.00 0.00 C ATOM 80 CG ASN A 7 -4.080 -1.966 -7.893 1.00 0.00 C ATOM 81 OD1 ASN A 7 -5.210 -2.055 -8.329 1.00 0.00 O ATOM 82 ND2 ASN A 7 -3.614 -2.894 -7.102 1.00 0.00 N ATOM 0 H ASN A 7 -4.899 1.096 -8.172 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.206 -0.237 -6.173 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.537 -0.328 -9.197 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.168 -1.111 -8.433 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -4.199 -3.691 -6.852 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -2.665 -2.822 -6.734 1.00 0.00 H new ATOM 89 N TYR A 8 -2.034 2.150 -8.140 1.00 0.00 N ATOM 90 CA TYR A 8 -0.872 3.074 -8.305 1.00 0.00 C ATOM 91 C TYR A 8 -0.674 3.887 -7.022 1.00 0.00 C ATOM 92 O TYR A 8 0.412 3.928 -6.473 1.00 0.00 O ATOM 93 CB TYR A 8 -1.136 4.024 -9.481 1.00 0.00 C ATOM 94 CG TYR A 8 0.176 4.554 -10.009 1.00 0.00 C ATOM 95 CD1 TYR A 8 0.726 5.725 -9.472 1.00 0.00 C ATOM 96 CD2 TYR A 8 0.841 3.875 -11.037 1.00 0.00 C ATOM 97 CE1 TYR A 8 1.942 6.216 -9.964 1.00 0.00 C ATOM 98 CE2 TYR A 8 2.057 4.366 -11.527 1.00 0.00 C ATOM 99 CZ TYR A 8 2.607 5.536 -10.992 1.00 0.00 C ATOM 100 OH TYR A 8 3.805 6.020 -11.476 1.00 0.00 O ATOM 0 H TYR A 8 -2.825 2.339 -8.755 1.00 0.00 H new ATOM 0 HA TYR A 8 0.028 2.492 -8.504 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.673 3.500 -10.272 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.770 4.850 -9.159 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.213 6.249 -8.679 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.416 2.973 -11.452 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.367 7.119 -9.551 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.571 3.841 -12.319 1.00 0.00 H new ATOM 0 HH TYR A 8 4.134 5.430 -12.186 1.00 0.00 H new ATOM 110 N GLN A 9 -1.716 4.530 -6.542 1.00 0.00 N ATOM 111 CA GLN A 9 -1.599 5.342 -5.292 1.00 0.00 C ATOM 112 C GLN A 9 -1.201 4.436 -4.121 1.00 0.00 C ATOM 113 O GLN A 9 -0.353 4.788 -3.321 1.00 0.00 O ATOM 114 CB GLN A 9 -2.939 6.014 -4.988 1.00 0.00 C ATOM 115 CG GLN A 9 -3.156 7.188 -5.948 1.00 0.00 C ATOM 116 CD GLN A 9 -2.728 8.495 -5.272 1.00 0.00 C ATOM 117 OE1 GLN A 9 -3.200 8.821 -4.200 1.00 0.00 O ATOM 118 NE2 GLN A 9 -1.849 9.266 -5.855 1.00 0.00 N ATOM 0 H GLN A 9 -2.644 4.525 -6.966 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.835 6.106 -5.431 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.750 5.293 -5.090 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.954 6.367 -3.957 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.581 7.034 -6.861 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.205 7.244 -6.238 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.451 8.996 -6.754 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.561 10.138 -5.411 1.00 0.00 H new ATOM 127 N CYS A 10 -1.796 3.269 -4.024 1.00 0.00 N ATOM 128 CA CYS A 10 -1.443 2.330 -2.915 1.00 0.00 C ATOM 129 C CYS A 10 0.025 1.920 -3.053 1.00 0.00 C ATOM 130 O CYS A 10 0.754 1.852 -2.077 1.00 0.00 O ATOM 131 CB CYS A 10 -2.323 1.082 -2.997 1.00 0.00 C ATOM 132 SG CYS A 10 -2.125 0.108 -1.485 1.00 0.00 S ATOM 0 H CYS A 10 -2.511 2.928 -4.667 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.603 2.824 -1.956 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.367 1.367 -3.125 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.047 0.485 -3.866 1.00 0.00 H new ATOM 137 N HIS A 11 0.461 1.656 -4.264 1.00 0.00 N ATOM 138 CA HIS A 11 1.881 1.259 -4.493 1.00 0.00 C ATOM 139 C HIS A 11 2.801 2.427 -4.121 1.00 0.00 C ATOM 140 O HIS A 11 3.827 2.238 -3.496 1.00 0.00 O ATOM 141 CB HIS A 11 2.083 0.892 -5.969 1.00 0.00 C ATOM 142 CG HIS A 11 3.494 0.407 -6.181 1.00 0.00 C ATOM 143 ND1 HIS A 11 3.890 -0.881 -5.860 1.00 0.00 N ATOM 144 CD2 HIS A 11 4.611 1.031 -6.678 1.00 0.00 C ATOM 145 CE1 HIS A 11 5.197 -0.990 -6.164 1.00 0.00 C ATOM 146 NE2 HIS A 11 5.686 0.147 -6.666 1.00 0.00 N ATOM 0 H HIS A 11 -0.113 1.700 -5.106 1.00 0.00 H new ATOM 0 HA HIS A 11 2.122 0.395 -3.873 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.374 0.118 -6.262 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.887 1.759 -6.600 1.00 0.00 H new ATOM 0 HD1 HIS A 11 3.299 -1.613 -5.465 1.00 0.00 H new ATOM 0 HD2 HIS A 11 4.650 2.053 -7.026 1.00 0.00 H new ATOM 0 HE1 HIS A 11 5.779 -1.888 -6.019 1.00 0.00 H new ATOM 154 N ARG A 12 2.433 3.633 -4.497 1.00 0.00 N ATOM 155 CA ARG A 12 3.275 4.826 -4.164 1.00 0.00 C ATOM 156 C ARG A 12 3.452 4.926 -2.641 1.00 0.00 C ATOM 157 O ARG A 12 4.522 5.245 -2.155 1.00 0.00 O ATOM 158 CB ARG A 12 2.593 6.096 -4.686 1.00 0.00 C ATOM 159 CG ARG A 12 3.649 7.168 -4.970 1.00 0.00 C ATOM 160 CD ARG A 12 2.966 8.435 -5.496 1.00 0.00 C ATOM 161 NE ARG A 12 3.163 9.559 -4.530 1.00 0.00 N ATOM 162 CZ ARG A 12 2.795 9.429 -3.280 1.00 0.00 C ATOM 163 NH1 ARG A 12 1.534 9.244 -2.984 1.00 0.00 N ATOM 164 NH2 ARG A 12 3.691 9.486 -2.330 1.00 0.00 N ATOM 0 H ARG A 12 1.583 3.840 -5.021 1.00 0.00 H new ATOM 0 HA ARG A 12 4.253 4.720 -4.634 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.033 5.873 -5.594 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.876 6.463 -3.952 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.206 7.394 -4.061 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.368 6.800 -5.702 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.378 8.704 -6.469 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.901 8.251 -5.641 1.00 0.00 H new ATOM 0 HE ARG A 12 3.586 10.432 -4.846 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.837 9.201 -3.727 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.248 9.143 -2.010 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.673 9.631 -2.563 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.408 9.385 -1.355 1.00 0.00 H new ATOM 178 N HIS A 13 2.409 4.642 -1.890 1.00 0.00 N ATOM 179 CA HIS A 13 2.504 4.706 -0.398 1.00 0.00 C ATOM 180 C HIS A 13 3.484 3.631 0.095 1.00 0.00 C ATOM 181 O HIS A 13 4.332 3.891 0.928 1.00 0.00 O ATOM 182 CB HIS A 13 1.113 4.468 0.208 1.00 0.00 C ATOM 183 CG HIS A 13 1.220 4.320 1.705 1.00 0.00 C ATOM 184 ND1 HIS A 13 1.724 5.328 2.512 1.00 0.00 N ATOM 185 CD2 HIS A 13 0.899 3.288 2.549 1.00 0.00 C ATOM 186 CE1 HIS A 13 1.694 4.884 3.782 1.00 0.00 C ATOM 187 NE2 HIS A 13 1.199 3.645 3.860 1.00 0.00 N ATOM 0 H HIS A 13 1.495 4.368 -2.251 1.00 0.00 H new ATOM 0 HA HIS A 13 2.866 5.687 -0.090 1.00 0.00 H new ATOM 0 HB2 HIS A 13 0.453 5.301 -0.037 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.668 3.571 -0.223 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.477 2.342 2.243 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.029 5.458 4.633 1.00 0.00 H new ATOM 0 HE2 HIS A 13 1.069 3.082 4.700 1.00 0.00 H new ATOM 195 N CYS A 14 3.373 2.429 -0.421 1.00 0.00 N ATOM 196 CA CYS A 14 4.299 1.333 0.004 1.00 0.00 C ATOM 197 C CYS A 14 5.725 1.652 -0.470 1.00 0.00 C ATOM 198 O CYS A 14 6.696 1.280 0.167 1.00 0.00 O ATOM 199 CB CYS A 14 3.842 0.007 -0.611 1.00 0.00 C ATOM 200 SG CYS A 14 2.232 -0.456 0.076 1.00 0.00 S ATOM 0 H CYS A 14 2.680 2.161 -1.119 1.00 0.00 H new ATOM 0 HA CYS A 14 4.287 1.252 1.091 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.773 0.101 -1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.575 -0.773 -0.405 1.00 0.00 H new ATOM 205 N LYS A 15 5.853 2.339 -1.584 1.00 0.00 N ATOM 206 CA LYS A 15 7.205 2.692 -2.112 1.00 0.00 C ATOM 207 C LYS A 15 7.913 3.645 -1.140 1.00 0.00 C ATOM 208 O LYS A 15 9.093 3.498 -0.880 1.00 0.00 O ATOM 209 CB LYS A 15 7.061 3.363 -3.482 1.00 0.00 C ATOM 210 CG LYS A 15 7.074 2.290 -4.575 1.00 0.00 C ATOM 211 CD LYS A 15 8.477 2.197 -5.187 1.00 0.00 C ATOM 212 CE LYS A 15 8.795 0.737 -5.528 1.00 0.00 C ATOM 213 NZ LYS A 15 9.736 0.175 -4.515 1.00 0.00 N ATOM 0 H LYS A 15 5.072 2.670 -2.150 1.00 0.00 H new ATOM 0 HA LYS A 15 7.799 1.784 -2.215 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.132 3.931 -3.525 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.875 4.070 -3.641 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.784 1.326 -4.156 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.345 2.534 -5.347 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.534 2.811 -6.086 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.216 2.587 -4.487 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.876 0.151 -5.549 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.237 0.674 -6.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.551 -0.254 -4.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.067 0.936 -3.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.247 -0.549 -3.951 1.00 0.00 H new ATOM 227 N SER A 16 7.204 4.610 -0.594 1.00 0.00 N ATOM 228 CA SER A 16 7.845 5.561 0.370 1.00 0.00 C ATOM 229 C SER A 16 8.197 4.824 1.672 1.00 0.00 C ATOM 230 O SER A 16 9.095 5.223 2.390 1.00 0.00 O ATOM 231 CB SER A 16 6.898 6.733 0.671 1.00 0.00 C ATOM 232 OG SER A 16 5.609 6.241 1.023 1.00 0.00 O ATOM 0 H SER A 16 6.214 4.778 -0.775 1.00 0.00 H new ATOM 0 HA SER A 16 8.758 5.955 -0.077 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.300 7.336 1.485 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.822 7.383 -0.201 1.00 0.00 H new ATOM 0 HG SER A 16 5.627 5.261 1.042 1.00 0.00 H new ATOM 238 N ILE A 17 7.502 3.746 1.976 1.00 0.00 N ATOM 239 CA ILE A 17 7.802 2.974 3.223 1.00 0.00 C ATOM 240 C ILE A 17 9.054 2.106 2.997 1.00 0.00 C ATOM 241 O ILE A 17 9.136 1.387 2.016 1.00 0.00 O ATOM 242 CB ILE A 17 6.607 2.077 3.575 1.00 0.00 C ATOM 243 CG1 ILE A 17 5.381 2.949 3.864 1.00 0.00 C ATOM 244 CG2 ILE A 17 6.936 1.243 4.817 1.00 0.00 C ATOM 245 CD1 ILE A 17 4.106 2.158 3.563 1.00 0.00 C ATOM 0 H ILE A 17 6.740 3.371 1.411 1.00 0.00 H new ATOM 0 HA ILE A 17 7.984 3.666 4.045 1.00 0.00 H new ATOM 0 HB ILE A 17 6.397 1.414 2.736 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.386 3.267 4.907 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.413 3.852 3.255 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.086 0.607 5.064 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.808 0.621 4.617 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.149 1.907 5.655 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.235 2.780 3.769 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.101 1.862 2.514 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.073 1.268 4.191 1.00 0.00 H new ATOM 257 N PRO A 18 9.995 2.205 3.912 1.00 0.00 N ATOM 258 CA PRO A 18 11.263 1.449 3.844 1.00 0.00 C ATOM 259 C PRO A 18 11.064 -0.009 4.289 1.00 0.00 C ATOM 260 O PRO A 18 10.373 -0.287 5.255 1.00 0.00 O ATOM 261 CB PRO A 18 12.178 2.198 4.817 1.00 0.00 C ATOM 262 CG PRO A 18 11.250 2.960 5.793 1.00 0.00 C ATOM 263 CD PRO A 18 9.881 3.079 5.100 1.00 0.00 C ATOM 0 HA PRO A 18 11.669 1.395 2.834 1.00 0.00 H new ATOM 0 HB2 PRO A 18 12.822 1.504 5.356 1.00 0.00 H new ATOM 0 HB3 PRO A 18 12.830 2.889 4.283 1.00 0.00 H new ATOM 0 HG2 PRO A 18 11.160 2.425 6.738 1.00 0.00 H new ATOM 0 HG3 PRO A 18 11.655 3.946 6.022 1.00 0.00 H new ATOM 0 HD2 PRO A 18 9.073 2.755 5.756 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.667 4.110 4.817 1.00 0.00 H new ATOM 271 N GLY A 19 11.669 -0.937 3.585 1.00 0.00 N ATOM 272 CA GLY A 19 11.530 -2.381 3.947 1.00 0.00 C ATOM 273 C GLY A 19 10.526 -3.062 3.010 1.00 0.00 C ATOM 274 O GLY A 19 10.587 -4.260 2.795 1.00 0.00 O ATOM 0 H GLY A 19 12.256 -0.753 2.771 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.498 -2.877 3.878 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.197 -2.475 4.981 1.00 0.00 H new ATOM 278 N ARG A 20 9.605 -2.309 2.452 1.00 0.00 N ATOM 279 CA ARG A 20 8.590 -2.906 1.529 1.00 0.00 C ATOM 280 C ARG A 20 8.904 -2.515 0.080 1.00 0.00 C ATOM 281 O ARG A 20 9.425 -1.449 -0.190 1.00 0.00 O ATOM 282 CB ARG A 20 7.189 -2.401 1.896 1.00 0.00 C ATOM 283 CG ARG A 20 6.957 -2.538 3.406 1.00 0.00 C ATOM 284 CD ARG A 20 6.968 -4.018 3.797 1.00 0.00 C ATOM 285 NE ARG A 20 5.969 -4.263 4.877 1.00 0.00 N ATOM 286 CZ ARG A 20 6.311 -4.112 6.130 1.00 0.00 C ATOM 287 NH1 ARG A 20 7.183 -4.923 6.672 1.00 0.00 N ATOM 288 NH2 ARG A 20 5.784 -3.148 6.840 1.00 0.00 N ATOM 0 H ARG A 20 9.514 -1.304 2.598 1.00 0.00 H new ATOM 0 HA ARG A 20 8.623 -3.991 1.627 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.080 -1.359 1.597 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.435 -2.969 1.351 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.732 -2.002 3.953 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.003 -2.087 3.680 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.737 -4.635 2.928 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.963 -4.306 4.137 1.00 0.00 H new ATOM 0 HE ARG A 20 5.019 -4.548 4.638 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.596 -5.673 6.117 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.450 -4.805 7.649 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.106 -2.514 6.416 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.051 -3.030 7.817 1.00 0.00 H new ATOM 302 N CYS A 21 8.575 -3.377 -0.852 1.00 0.00 N ATOM 303 CA CYS A 21 8.830 -3.079 -2.295 1.00 0.00 C ATOM 304 C CYS A 21 7.534 -2.577 -2.941 1.00 0.00 C ATOM 305 O CYS A 21 7.497 -1.511 -3.531 1.00 0.00 O ATOM 306 CB CYS A 21 9.302 -4.351 -3.010 1.00 0.00 C ATOM 307 SG CYS A 21 10.972 -4.095 -3.657 1.00 0.00 S ATOM 0 H CYS A 21 8.138 -4.281 -0.672 1.00 0.00 H new ATOM 0 HA CYS A 21 9.602 -2.315 -2.379 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.294 -5.194 -2.319 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.619 -4.599 -3.823 1.00 0.00 H new ATOM 312 N GLY A 22 6.472 -3.339 -2.824 1.00 0.00 N ATOM 313 CA GLY A 22 5.165 -2.923 -3.416 1.00 0.00 C ATOM 314 C GLY A 22 4.032 -3.230 -2.427 1.00 0.00 C ATOM 315 O GLY A 22 4.261 -3.756 -1.348 1.00 0.00 O ATOM 0 H GLY A 22 6.457 -4.237 -2.340 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.181 -1.858 -3.647 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.995 -3.450 -4.355 1.00 0.00 H new ATOM 319 N GLY A 23 2.811 -2.909 -2.784 1.00 0.00 N ATOM 320 CA GLY A 23 1.666 -3.184 -1.862 1.00 0.00 C ATOM 321 C GLY A 23 0.344 -3.226 -2.636 1.00 0.00 C ATOM 322 O GLY A 23 0.316 -3.153 -3.854 1.00 0.00 O ATOM 0 H GLY A 23 2.560 -2.471 -3.670 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.824 -4.134 -1.351 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.619 -2.413 -1.093 1.00 0.00 H new ATOM 326 N TYR A 24 -0.750 -3.353 -1.925 1.00 0.00 N ATOM 327 CA TYR A 24 -2.090 -3.414 -2.586 1.00 0.00 C ATOM 328 C TYR A 24 -3.189 -3.063 -1.570 1.00 0.00 C ATOM 329 O TYR A 24 -3.012 -3.211 -0.372 1.00 0.00 O ATOM 330 CB TYR A 24 -2.322 -4.835 -3.120 1.00 0.00 C ATOM 331 CG TYR A 24 -2.447 -5.798 -1.960 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.299 -6.322 -1.352 1.00 0.00 C ATOM 333 CD2 TYR A 24 -3.714 -6.155 -1.486 1.00 0.00 C ATOM 334 CE1 TYR A 24 -1.421 -7.202 -0.270 1.00 0.00 C ATOM 335 CE2 TYR A 24 -3.836 -7.036 -0.407 1.00 0.00 C ATOM 336 CZ TYR A 24 -2.689 -7.559 0.202 1.00 0.00 C ATOM 337 OH TYR A 24 -2.810 -8.423 1.270 1.00 0.00 O ATOM 0 H TYR A 24 -0.771 -3.417 -0.907 1.00 0.00 H new ATOM 0 HA TYR A 24 -2.123 -2.699 -3.408 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -3.226 -4.863 -3.728 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.495 -5.132 -3.765 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.321 -6.047 -1.718 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -4.599 -5.750 -1.954 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.536 -7.605 0.200 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.815 -7.313 -0.044 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.759 -8.565 1.470 1.00 0.00 H new ATOM 347 N CYS A 25 -4.327 -2.612 -2.042 1.00 0.00 N ATOM 348 CA CYS A 25 -5.447 -2.261 -1.114 1.00 0.00 C ATOM 349 C CYS A 25 -6.233 -3.532 -0.770 1.00 0.00 C ATOM 350 O CYS A 25 -6.723 -4.222 -1.648 1.00 0.00 O ATOM 351 CB CYS A 25 -6.381 -1.251 -1.786 1.00 0.00 C ATOM 352 SG CYS A 25 -5.469 0.266 -2.161 1.00 0.00 S ATOM 0 H CYS A 25 -4.528 -2.472 -3.032 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.039 -1.821 -0.204 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.793 -1.675 -2.702 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.223 -1.028 -1.131 1.00 0.00 H new ATOM 357 N GLY A 26 -6.353 -3.845 0.498 1.00 0.00 N ATOM 358 CA GLY A 26 -7.104 -5.071 0.905 1.00 0.00 C ATOM 359 C GLY A 26 -7.156 -5.167 2.432 1.00 0.00 C ATOM 360 O GLY A 26 -6.163 -4.970 3.109 1.00 0.00 O ATOM 0 H GLY A 26 -5.962 -3.303 1.268 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.115 -5.040 0.499 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.622 -5.957 0.492 1.00 0.00 H new ATOM 364 N GLY A 27 -8.311 -5.471 2.974 1.00 0.00 N ATOM 365 CA GLY A 27 -8.448 -5.586 4.458 1.00 0.00 C ATOM 366 C GLY A 27 -9.670 -4.793 4.922 1.00 0.00 C ATOM 367 O GLY A 27 -10.784 -5.287 4.900 1.00 0.00 O ATOM 0 H GLY A 27 -9.168 -5.645 2.449 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -8.551 -6.633 4.744 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -7.550 -5.209 4.947 1.00 0.00 H new ATOM 371 N TRP A 28 -9.467 -3.567 5.342 1.00 0.00 N ATOM 372 CA TRP A 28 -10.611 -2.728 5.812 1.00 0.00 C ATOM 373 C TRP A 28 -11.340 -2.133 4.602 1.00 0.00 C ATOM 374 O TRP A 28 -10.979 -1.082 4.100 1.00 0.00 O ATOM 375 CB TRP A 28 -10.085 -1.603 6.712 1.00 0.00 C ATOM 376 CG TRP A 28 -11.231 -0.871 7.341 1.00 0.00 C ATOM 377 CD1 TRP A 28 -11.928 -1.297 8.420 1.00 0.00 C ATOM 378 CD2 TRP A 28 -11.823 0.404 6.950 1.00 0.00 C ATOM 379 NE1 TRP A 28 -12.903 -0.363 8.719 1.00 0.00 N ATOM 380 CE2 TRP A 28 -12.879 0.702 7.843 1.00 0.00 C ATOM 381 CE3 TRP A 28 -11.547 1.321 5.920 1.00 0.00 C ATOM 382 CZ2 TRP A 28 -13.633 1.870 7.720 1.00 0.00 C ATOM 383 CZ3 TRP A 28 -12.304 2.496 5.794 1.00 0.00 C ATOM 384 CH2 TRP A 28 -13.345 2.771 6.692 1.00 0.00 C ATOM 0 H TRP A 28 -8.555 -3.112 5.379 1.00 0.00 H new ATOM 0 HA TRP A 28 -11.307 -3.344 6.381 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -9.439 -2.017 7.486 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.479 -0.912 6.127 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -11.752 -2.216 8.959 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -13.560 -0.451 9.494 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -10.748 1.120 5.222 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -14.434 2.076 8.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -12.083 3.193 5.000 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -13.923 3.677 6.589 1.00 0.00 H new ATOM 395 N HIS A 29 -12.369 -2.808 4.133 1.00 0.00 N ATOM 396 CA HIS A 29 -13.149 -2.307 2.956 1.00 0.00 C ATOM 397 C HIS A 29 -12.203 -2.068 1.767 1.00 0.00 C ATOM 398 O HIS A 29 -12.414 -1.177 0.963 1.00 0.00 O ATOM 399 CB HIS A 29 -13.853 -0.997 3.338 1.00 0.00 C ATOM 400 CG HIS A 29 -14.664 -1.209 4.589 1.00 0.00 C ATOM 401 ND1 HIS A 29 -14.873 -0.200 5.513 1.00 0.00 N ATOM 402 CD2 HIS A 29 -15.305 -2.315 5.091 1.00 0.00 C ATOM 403 CE1 HIS A 29 -15.609 -0.713 6.516 1.00 0.00 C ATOM 404 NE2 HIS A 29 -15.901 -1.999 6.308 1.00 0.00 N ATOM 0 H HIS A 29 -12.702 -3.691 4.521 1.00 0.00 H new ATOM 0 HA HIS A 29 -13.894 -3.049 2.668 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -13.117 -0.209 3.498 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -14.499 -0.668 2.524 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -14.531 0.759 5.446 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -15.341 -3.283 4.614 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -15.925 -0.153 7.384 1.00 0.00 H new ATOM 412 N ARG A 30 -11.154 -2.859 1.668 1.00 0.00 N ATOM 413 CA ARG A 30 -10.163 -2.693 0.559 1.00 0.00 C ATOM 414 C ARG A 30 -9.640 -1.243 0.541 1.00 0.00 C ATOM 415 O ARG A 30 -9.288 -0.707 -0.495 1.00 0.00 O ATOM 416 CB ARG A 30 -10.815 -3.046 -0.786 1.00 0.00 C ATOM 417 CG ARG A 30 -9.736 -3.078 -1.872 1.00 0.00 C ATOM 418 CD ARG A 30 -10.088 -4.119 -2.935 1.00 0.00 C ATOM 419 NE ARG A 30 -8.853 -4.482 -3.689 1.00 0.00 N ATOM 420 CZ ARG A 30 -8.664 -4.017 -4.897 1.00 0.00 C ATOM 421 NH1 ARG A 30 -9.137 -4.664 -5.928 1.00 0.00 N ATOM 422 NH2 ARG A 30 -7.999 -2.904 -5.071 1.00 0.00 N ATOM 0 H ARG A 30 -10.944 -3.618 2.316 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.323 -3.367 0.724 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.312 -4.014 -0.721 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.580 -2.311 -1.037 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.644 -2.094 -2.332 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.769 -3.314 -1.428 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.517 -5.005 -2.467 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.841 -3.722 -3.616 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.156 -5.093 -3.263 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.654 -5.533 -5.792 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.989 -4.301 -6.870 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.629 -2.400 -4.265 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.851 -2.540 -6.012 1.00 0.00 H new ATOM 436 N LEU A 31 -9.581 -0.610 1.691 1.00 0.00 N ATOM 437 CA LEU A 31 -9.077 0.793 1.762 1.00 0.00 C ATOM 438 C LEU A 31 -7.707 0.816 2.456 1.00 0.00 C ATOM 439 O LEU A 31 -6.961 1.771 2.331 1.00 0.00 O ATOM 440 CB LEU A 31 -10.069 1.658 2.545 1.00 0.00 C ATOM 441 CG LEU A 31 -11.231 2.063 1.630 1.00 0.00 C ATOM 442 CD1 LEU A 31 -12.278 2.827 2.441 1.00 0.00 C ATOM 443 CD2 LEU A 31 -10.710 2.959 0.501 1.00 0.00 C ATOM 0 H LEU A 31 -9.863 -1.011 2.586 1.00 0.00 H new ATOM 0 HA LEU A 31 -8.974 1.190 0.752 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.446 1.107 3.407 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.568 2.547 2.929 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.682 1.167 1.203 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.104 3.115 1.790 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.653 2.191 3.243 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -11.825 3.721 2.869 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -11.538 3.245 -0.148 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.256 3.854 0.927 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.965 2.416 -0.080 1.00 0.00 H new ATOM 455 N ARG A 32 -7.363 -0.231 3.177 1.00 0.00 N ATOM 456 CA ARG A 32 -6.039 -0.278 3.865 1.00 0.00 C ATOM 457 C ARG A 32 -4.979 -0.769 2.872 1.00 0.00 C ATOM 458 O ARG A 32 -5.207 -1.703 2.122 1.00 0.00 O ATOM 459 CB ARG A 32 -6.112 -1.240 5.056 1.00 0.00 C ATOM 460 CG ARG A 32 -4.919 -1.000 5.986 1.00 0.00 C ATOM 461 CD ARG A 32 -5.291 -1.410 7.414 1.00 0.00 C ATOM 462 NE ARG A 32 -4.996 -2.860 7.612 1.00 0.00 N ATOM 463 CZ ARG A 32 -4.933 -3.354 8.820 1.00 0.00 C ATOM 464 NH1 ARG A 32 -3.821 -3.271 9.500 1.00 0.00 N ATOM 465 NH2 ARG A 32 -5.983 -3.930 9.344 1.00 0.00 N ATOM 0 H ARG A 32 -7.949 -1.055 3.315 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.775 0.717 4.225 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.045 -1.091 5.600 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -6.109 -2.271 4.704 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.058 -1.574 5.645 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.632 0.051 5.962 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.729 -0.813 8.132 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.348 -1.216 7.595 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.844 -3.465 6.805 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.004 -2.821 9.088 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -3.770 -3.656 10.443 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.850 -3.993 8.810 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.936 -4.316 10.287 1.00 0.00 H new ATOM 479 N CYS A 33 -3.826 -0.144 2.861 1.00 0.00 N ATOM 480 CA CYS A 33 -2.745 -0.562 1.915 1.00 0.00 C ATOM 481 C CYS A 33 -1.815 -1.572 2.596 1.00 0.00 C ATOM 482 O CYS A 33 -1.159 -1.265 3.577 1.00 0.00 O ATOM 483 CB CYS A 33 -1.937 0.664 1.482 1.00 0.00 C ATOM 484 SG CYS A 33 -2.674 1.373 -0.010 1.00 0.00 S ATOM 0 H CYS A 33 -3.587 0.640 3.468 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.199 -1.026 1.040 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.923 1.405 2.281 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.902 0.382 1.291 1.00 0.00 H new ATOM 489 N THR A 34 -1.755 -2.774 2.075 1.00 0.00 N ATOM 490 CA THR A 34 -0.874 -3.820 2.671 1.00 0.00 C ATOM 491 C THR A 34 0.400 -3.947 1.825 1.00 0.00 C ATOM 492 O THR A 34 0.363 -4.385 0.687 1.00 0.00 O ATOM 493 CB THR A 34 -1.623 -5.158 2.696 1.00 0.00 C ATOM 494 OG1 THR A 34 -2.842 -5.009 3.415 1.00 0.00 O ATOM 495 CG2 THR A 34 -0.757 -6.222 3.377 1.00 0.00 C ATOM 0 H THR A 34 -2.284 -3.075 1.256 1.00 0.00 H new ATOM 0 HA THR A 34 -0.603 -3.543 3.690 1.00 0.00 H new ATOM 0 HB THR A 34 -1.839 -5.467 1.673 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.320 -5.864 3.429 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.292 -7.171 3.393 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.175 -6.340 2.825 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.537 -5.913 4.399 1.00 0.00 H new ATOM 503 N CYS A 35 1.526 -3.562 2.375 1.00 0.00 N ATOM 504 CA CYS A 35 2.813 -3.650 1.616 1.00 0.00 C ATOM 505 C CYS A 35 3.579 -4.908 2.043 1.00 0.00 C ATOM 506 O CYS A 35 3.586 -5.277 3.205 1.00 0.00 O ATOM 507 CB CYS A 35 3.673 -2.410 1.896 1.00 0.00 C ATOM 508 SG CYS A 35 2.620 -0.939 1.999 1.00 0.00 S ATOM 0 H CYS A 35 1.609 -3.189 3.321 1.00 0.00 H new ATOM 0 HA CYS A 35 2.593 -3.701 0.550 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.222 -2.541 2.828 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.413 -2.284 1.105 1.00 0.00 H new ATOM 513 N TYR A 36 4.230 -5.563 1.111 1.00 0.00 N ATOM 514 CA TYR A 36 5.005 -6.800 1.452 1.00 0.00 C ATOM 515 C TYR A 36 6.510 -6.498 1.435 1.00 0.00 C ATOM 516 O TYR A 36 6.961 -5.566 0.789 1.00 0.00 O ATOM 517 CB TYR A 36 4.689 -7.929 0.454 1.00 0.00 C ATOM 518 CG TYR A 36 4.544 -7.381 -0.951 1.00 0.00 C ATOM 519 CD1 TYR A 36 5.677 -7.187 -1.748 1.00 0.00 C ATOM 520 CD2 TYR A 36 3.273 -7.072 -1.453 1.00 0.00 C ATOM 521 CE1 TYR A 36 5.541 -6.685 -3.046 1.00 0.00 C ATOM 522 CE2 TYR A 36 3.136 -6.570 -2.753 1.00 0.00 C ATOM 523 CZ TYR A 36 4.271 -6.376 -3.550 1.00 0.00 C ATOM 524 OH TYR A 36 4.136 -5.882 -4.834 1.00 0.00 O ATOM 0 H TYR A 36 4.258 -5.294 0.127 1.00 0.00 H new ATOM 0 HA TYR A 36 4.714 -7.125 2.451 1.00 0.00 H new ATOM 0 HB2 TYR A 36 5.484 -8.675 0.478 1.00 0.00 H new ATOM 0 HB3 TYR A 36 3.769 -8.434 0.749 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.657 -7.425 -1.361 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.398 -7.221 -0.837 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.416 -6.535 -3.661 1.00 0.00 H new ATOM 0 HE2 TYR A 36 2.156 -6.333 -3.141 1.00 0.00 H new ATOM 0 HH TYR A 36 3.188 -5.722 -5.025 1.00 0.00 H new ATOM 534 N ARG A 37 7.286 -7.282 2.149 1.00 0.00 N ATOM 535 CA ARG A 37 8.766 -7.056 2.197 1.00 0.00 C ATOM 536 C ARG A 37 9.399 -7.389 0.841 1.00 0.00 C ATOM 537 O ARG A 37 8.915 -8.230 0.103 1.00 0.00 O ATOM 538 CB ARG A 37 9.388 -7.947 3.277 1.00 0.00 C ATOM 539 CG ARG A 37 9.340 -7.226 4.629 1.00 0.00 C ATOM 540 CD ARG A 37 10.753 -7.128 5.211 1.00 0.00 C ATOM 541 NE ARG A 37 11.013 -8.299 6.102 1.00 0.00 N ATOM 542 CZ ARG A 37 11.167 -9.493 5.589 1.00 0.00 C ATOM 543 NH1 ARG A 37 12.121 -9.714 4.722 1.00 0.00 N ATOM 544 NH2 ARG A 37 10.367 -10.465 5.947 1.00 0.00 N ATOM 0 H ARG A 37 6.955 -8.072 2.703 1.00 0.00 H new ATOM 0 HA ARG A 37 8.953 -6.008 2.431 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.848 -8.892 3.338 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.419 -8.185 3.017 1.00 0.00 H new ATOM 0 HG2 ARG A 37 8.917 -6.229 4.506 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.689 -7.766 5.317 1.00 0.00 H new ATOM 0 HD2 ARG A 37 11.487 -7.101 4.406 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.862 -6.200 5.773 1.00 0.00 H new ATOM 0 HE ARG A 37 11.071 -8.167 7.112 1.00 0.00 H new ATOM 0 HH11 ARG A 37 12.745 -8.956 4.446 1.00 0.00 H new ATOM 0 HH12 ARG A 37 12.241 -10.645 4.322 1.00 0.00 H new ATOM 0 HH21 ARG A 37 9.625 -10.291 6.625 1.00 0.00 H new ATOM 0 HH22 ARG A 37 10.486 -11.396 5.548 1.00 0.00 H new ATOM 558 N CYS A 38 10.487 -6.734 0.521 1.00 0.00 N ATOM 559 CA CYS A 38 11.184 -6.995 -0.776 1.00 0.00 C ATOM 560 C CYS A 38 12.243 -8.087 -0.576 1.00 0.00 C ATOM 561 O CYS A 38 12.859 -8.178 0.471 1.00 0.00 O ATOM 562 CB CYS A 38 11.863 -5.711 -1.261 1.00 0.00 C ATOM 563 SG CYS A 38 11.988 -5.738 -3.067 1.00 0.00 S ATOM 0 H CYS A 38 10.926 -6.024 1.107 1.00 0.00 H new ATOM 0 HA CYS A 38 10.456 -7.323 -1.518 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.291 -4.841 -0.939 1.00 0.00 H new ATOM 0 HB3 CYS A 38 12.855 -5.622 -0.819 1.00 0.00 H new ATOM 568 N GLY A 39 12.453 -8.913 -1.575 1.00 0.00 N ATOM 569 CA GLY A 39 13.469 -10.006 -1.458 1.00 0.00 C ATOM 570 C GLY A 39 14.869 -9.435 -1.701 1.00 0.00 C ATOM 571 O GLY A 39 15.532 -9.114 -0.728 1.00 0.00 O ATOM 572 OXT GLY A 39 15.255 -9.330 -2.853 1.00 0.00 O ATOM 0 H GLY A 39 11.962 -8.876 -2.468 1.00 0.00 H new ATOM 0 HA2 GLY A 39 13.417 -10.460 -0.468 1.00 0.00 H new ATOM 0 HA3 GLY A 39 13.256 -10.793 -2.181 1.00 0.00 H new TER 576 GLY A 39