USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 7 SER OG : rot 180:sc= 0.019 USER MOD Single : A 8 ASN : amide:sc= 0.0739 X(o=0.074,f=0) USER MOD Single : A 11 GLN : amide:sc= -1.66 K(o=-1.7,f=-3!) USER MOD Single : A 12 ASN : amide:sc= -0.267 K(o=-0.27,f=-1.5!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 MET CE :methyl -125:sc= -1.81! (180deg=-4.87!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N CYS A 5 -8.255 8.504 -1.349 1.00 0.00 N ATOM 59 CA CYS A 5 -8.673 7.268 -0.697 1.00 0.00 C ATOM 60 C CYS A 5 -10.111 6.914 -1.066 1.00 0.00 C ATOM 61 O CYS A 5 -10.823 6.281 -0.287 1.00 0.00 O ATOM 62 CB CYS A 5 -8.541 7.399 0.822 1.00 0.00 C ATOM 63 SG CYS A 5 -6.864 7.834 1.387 1.00 0.00 S ATOM 0 HA CYS A 5 -8.022 6.466 -1.045 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -9.240 8.159 1.173 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -8.836 6.457 1.284 1.00 0.00 H new ATOM 68 N ILE A 6 -10.530 7.326 -2.258 1.00 0.00 N ATOM 69 CA ILE A 6 -11.882 7.049 -2.729 1.00 0.00 C ATOM 70 C ILE A 6 -11.901 5.832 -3.649 1.00 0.00 C ATOM 71 O ILE A 6 -12.860 5.060 -3.657 1.00 0.00 O ATOM 72 CB ILE A 6 -12.478 8.261 -3.474 1.00 0.00 C ATOM 73 CG1 ILE A 6 -13.932 7.986 -3.867 1.00 0.00 C ATOM 74 CG2 ILE A 6 -11.645 8.594 -4.703 1.00 0.00 C ATOM 75 CD1 ILE A 6 -14.747 9.241 -4.081 1.00 0.00 C ATOM 0 H ILE A 6 -9.954 7.852 -2.915 1.00 0.00 H new ATOM 0 HA ILE A 6 -12.491 6.844 -1.849 1.00 0.00 H new ATOM 0 HB ILE A 6 -12.460 9.121 -2.804 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -13.947 7.393 -4.781 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -14.403 7.385 -3.089 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -12.080 9.451 -5.216 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.626 8.832 -4.398 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.631 7.737 -5.376 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -15.766 8.970 -4.357 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -14.763 9.826 -3.161 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -14.300 9.833 -4.880 1.00 0.00 H new ATOM 87 N SER A 7 -10.832 5.666 -4.422 1.00 0.00 N ATOM 88 CA SER A 7 -10.721 4.543 -5.346 1.00 0.00 C ATOM 89 C SER A 7 -9.811 3.460 -4.775 1.00 0.00 C ATOM 90 O SER A 7 -9.986 2.275 -5.059 1.00 0.00 O ATOM 91 CB SER A 7 -10.184 5.017 -6.697 1.00 0.00 C ATOM 92 OG SER A 7 -9.275 6.092 -6.536 1.00 0.00 O ATOM 0 H SER A 7 -10.030 6.296 -4.427 1.00 0.00 H new ATOM 0 HA SER A 7 -11.716 4.121 -5.488 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.688 4.190 -7.205 1.00 0.00 H new ATOM 0 HB3 SER A 7 -11.013 5.330 -7.332 1.00 0.00 H new ATOM 0 HG SER A 7 -8.945 6.375 -7.414 1.00 0.00 H new ATOM 98 N ASN A 8 -8.841 3.876 -3.966 1.00 0.00 N ATOM 99 CA ASN A 8 -7.902 2.943 -3.353 1.00 0.00 C ATOM 100 C ASN A 8 -7.078 2.217 -4.416 1.00 0.00 C ATOM 101 O ASN A 8 -7.622 1.457 -5.218 1.00 0.00 O ATOM 102 CB ASN A 8 -8.652 1.925 -2.491 1.00 0.00 C ATOM 103 CG ASN A 8 -8.766 2.364 -1.044 1.00 0.00 C ATOM 104 OD1 ASN A 8 -9.299 3.433 -0.747 1.00 0.00 O ATOM 105 ND2 ASN A 8 -8.264 1.538 -0.133 1.00 0.00 N ATOM 0 H ASN A 8 -8.685 4.853 -3.720 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.222 3.515 -2.722 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.650 1.772 -2.901 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.138 0.965 -2.537 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.312 1.780 0.857 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.831 0.661 -0.423 1.00 0.00 H new ATOM 112 N PRO A 9 -5.750 2.434 -4.436 1.00 0.00 N ATOM 113 CA PRO A 9 -4.859 1.793 -5.403 1.00 0.00 C ATOM 114 C PRO A 9 -4.463 0.381 -4.979 1.00 0.00 C ATOM 115 O PRO A 9 -3.687 -0.287 -5.662 1.00 0.00 O ATOM 116 CB PRO A 9 -3.641 2.710 -5.386 1.00 0.00 C ATOM 117 CG PRO A 9 -3.574 3.185 -3.976 1.00 0.00 C ATOM 118 CD PRO A 9 -5.005 3.320 -3.516 1.00 0.00 C ATOM 0 HA PRO A 9 -5.322 1.675 -6.383 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.735 2.176 -5.672 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.755 3.540 -6.083 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.028 2.478 -3.351 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.051 4.139 -3.910 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.123 3.011 -2.478 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.352 4.351 -3.583 1.00 0.00 H new ATOM 126 N CYS A 10 -4.994 -0.063 -3.843 1.00 0.00 N ATOM 127 CA CYS A 10 -4.689 -1.391 -3.325 1.00 0.00 C ATOM 128 C CYS A 10 -5.109 -2.469 -4.319 1.00 0.00 C ATOM 129 O CYS A 10 -5.386 -2.179 -5.483 1.00 0.00 O ATOM 130 CB CYS A 10 -5.387 -1.619 -1.980 1.00 0.00 C ATOM 131 SG CYS A 10 -5.349 -0.193 -0.837 1.00 0.00 S ATOM 0 H CYS A 10 -5.637 0.478 -3.265 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.611 -1.455 -3.177 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.427 -1.887 -2.168 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.922 -2.473 -1.487 1.00 0.00 H new ATOM 136 N GLN A 11 -5.153 -3.714 -3.855 1.00 0.00 N ATOM 137 CA GLN A 11 -5.539 -4.832 -4.708 1.00 0.00 C ATOM 138 C GLN A 11 -6.319 -5.881 -3.921 1.00 0.00 C ATOM 139 O GLN A 11 -7.344 -6.381 -4.382 1.00 0.00 O ATOM 140 CB GLN A 11 -4.299 -5.466 -5.344 1.00 0.00 C ATOM 141 CG GLN A 11 -4.232 -5.288 -6.852 1.00 0.00 C ATOM 142 CD GLN A 11 -3.503 -6.425 -7.541 1.00 0.00 C ATOM 143 OE1 GLN A 11 -3.715 -7.595 -7.224 1.00 0.00 O ATOM 144 NE2 GLN A 11 -2.640 -6.084 -8.491 1.00 0.00 N ATOM 0 H GLN A 11 -4.927 -3.974 -2.895 1.00 0.00 H new ATOM 0 HA GLN A 11 -6.187 -4.447 -5.496 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.407 -5.030 -4.895 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.285 -6.531 -5.111 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.244 -5.215 -7.251 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.731 -4.348 -7.081 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.496 -5.101 -8.720 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.121 -6.806 -8.991 1.00 0.00 H new ATOM 153 N ASN A 12 -5.824 -6.211 -2.734 1.00 0.00 N ATOM 154 CA ASN A 12 -6.474 -7.204 -1.886 1.00 0.00 C ATOM 155 C ASN A 12 -7.496 -6.547 -0.957 1.00 0.00 C ATOM 156 O ASN A 12 -8.675 -6.443 -1.297 1.00 0.00 O ATOM 157 CB ASN A 12 -5.429 -7.975 -1.073 1.00 0.00 C ATOM 158 CG ASN A 12 -5.103 -9.324 -1.683 1.00 0.00 C ATOM 159 OD1 ASN A 12 -5.953 -9.957 -2.309 1.00 0.00 O ATOM 160 ND2 ASN A 12 -3.865 -9.771 -1.503 1.00 0.00 N ATOM 0 H ASN A 12 -4.976 -5.806 -2.337 1.00 0.00 H new ATOM 0 HA ASN A 12 -7.005 -7.906 -2.529 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.518 -7.381 -1.002 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -5.796 -8.118 -0.057 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.587 -10.672 -1.891 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.193 -9.213 -0.977 1.00 0.00 H new ATOM 167 N ASP A 13 -7.044 -6.104 0.214 1.00 0.00 N ATOM 168 CA ASP A 13 -7.929 -5.462 1.178 1.00 0.00 C ATOM 169 C ASP A 13 -7.170 -4.443 2.024 1.00 0.00 C ATOM 170 O ASP A 13 -7.512 -4.207 3.182 1.00 0.00 O ATOM 171 CB ASP A 13 -8.579 -6.510 2.084 1.00 0.00 C ATOM 172 CG ASP A 13 -9.910 -6.047 2.642 1.00 0.00 C ATOM 173 OD1 ASP A 13 -10.563 -5.201 1.995 1.00 0.00 O ATOM 174 OD2 ASP A 13 -10.301 -6.532 3.724 1.00 0.00 O ATOM 0 H ASP A 13 -6.073 -6.178 0.516 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.707 -4.938 0.623 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.725 -7.432 1.521 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -7.904 -6.743 2.908 1.00 0.00 H new ATOM 179 N ALA A 14 -6.137 -3.844 1.440 1.00 0.00 N ATOM 180 CA ALA A 14 -5.332 -2.855 2.144 1.00 0.00 C ATOM 181 C ALA A 14 -6.102 -1.552 2.336 1.00 0.00 C ATOM 182 O ALA A 14 -7.164 -1.354 1.745 1.00 0.00 O ATOM 183 CB ALA A 14 -4.035 -2.596 1.393 1.00 0.00 C ATOM 0 H ALA A 14 -5.839 -4.027 0.482 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.095 -3.255 3.130 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.444 -1.855 1.932 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.469 -3.524 1.314 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.261 -2.223 0.394 1.00 0.00 H new ATOM 189 N THR A 15 -5.559 -0.668 3.169 1.00 0.00 N ATOM 190 CA THR A 15 -6.194 0.615 3.441 1.00 0.00 C ATOM 191 C THR A 15 -5.524 1.733 2.646 1.00 0.00 C ATOM 192 O THR A 15 -4.769 1.472 1.708 1.00 0.00 O ATOM 193 CB THR A 15 -6.135 0.929 4.938 1.00 0.00 C ATOM 194 OG1 THR A 15 -5.910 -0.250 5.690 1.00 0.00 O ATOM 195 CG2 THR A 15 -7.399 1.573 5.465 1.00 0.00 C ATOM 0 H THR A 15 -4.681 -0.818 3.666 1.00 0.00 H new ATOM 0 HA THR A 15 -7.237 0.550 3.132 1.00 0.00 H new ATOM 0 HB THR A 15 -5.311 1.634 5.052 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.874 -0.028 6.644 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.290 1.769 6.532 1.00 0.00 H new ATOM 0 HG22 THR A 15 -7.575 2.512 4.940 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.243 0.903 5.304 1.00 0.00 H new ATOM 203 N CYS A 16 -5.803 2.976 3.024 1.00 0.00 N ATOM 204 CA CYS A 16 -5.227 4.132 2.346 1.00 0.00 C ATOM 205 C CYS A 16 -4.598 5.093 3.350 1.00 0.00 C ATOM 206 O CYS A 16 -5.084 5.241 4.471 1.00 0.00 O ATOM 207 CB CYS A 16 -6.301 4.855 1.531 1.00 0.00 C ATOM 208 SG CYS A 16 -5.701 6.338 0.657 1.00 0.00 S ATOM 0 H CYS A 16 -6.426 3.209 3.798 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.446 3.778 1.673 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.717 4.160 0.802 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.114 5.143 2.197 1.00 0.00 H new ATOM 213 N LEU A 17 -3.514 5.745 2.939 1.00 0.00 N ATOM 214 CA LEU A 17 -2.820 6.693 3.803 1.00 0.00 C ATOM 215 C LEU A 17 -1.939 7.632 2.986 1.00 0.00 C ATOM 216 O LEU A 17 -0.838 7.267 2.573 1.00 0.00 O ATOM 217 CB LEU A 17 -1.971 5.947 4.835 1.00 0.00 C ATOM 218 CG LEU A 17 -1.558 6.775 6.054 1.00 0.00 C ATOM 219 CD1 LEU A 17 -1.533 5.909 7.304 1.00 0.00 C ATOM 220 CD2 LEU A 17 -0.199 7.419 5.823 1.00 0.00 C ATOM 0 H LEU A 17 -3.098 5.634 2.014 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.571 7.289 4.322 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.527 5.075 5.179 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.071 5.578 4.344 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.294 7.566 6.199 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.237 6.515 8.160 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.525 5.494 7.479 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.818 5.097 7.170 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.080 8.004 6.699 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.547 6.643 5.652 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.249 8.072 4.952 1.00 0.00 H new ATOM 232 N ASP A 18 -2.433 8.845 2.754 1.00 0.00 N ATOM 233 CA ASP A 18 -1.697 9.839 1.986 1.00 0.00 C ATOM 234 C ASP A 18 -0.860 10.729 2.900 1.00 0.00 C ATOM 235 O ASP A 18 -0.919 10.609 4.124 1.00 0.00 O ATOM 236 CB ASP A 18 -2.666 10.696 1.171 1.00 0.00 C ATOM 237 CG ASP A 18 -3.845 11.183 1.990 1.00 0.00 C ATOM 238 OD1 ASP A 18 -4.570 10.335 2.552 1.00 0.00 O ATOM 239 OD2 ASP A 18 -4.046 12.413 2.070 1.00 0.00 O ATOM 0 H ASP A 18 -3.343 9.162 3.089 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.023 9.313 1.309 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.132 11.555 0.764 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.032 10.117 0.323 1.00 0.00 H new ATOM 244 N GLN A 19 -0.082 11.621 2.297 1.00 0.00 N ATOM 245 CA GLN A 19 0.768 12.533 3.053 1.00 0.00 C ATOM 246 C GLN A 19 0.904 13.871 2.333 1.00 0.00 C ATOM 247 O GLN A 19 0.493 14.910 2.849 1.00 0.00 O ATOM 248 CB GLN A 19 2.150 11.914 3.270 1.00 0.00 C ATOM 249 CG GLN A 19 2.261 11.107 4.553 1.00 0.00 C ATOM 250 CD GLN A 19 3.466 10.187 4.560 1.00 0.00 C ATOM 251 OE1 GLN A 19 4.604 10.637 4.692 1.00 0.00 O ATOM 252 NE2 GLN A 19 3.220 8.890 4.418 1.00 0.00 N ATOM 0 H GLN A 19 -0.022 11.732 1.285 1.00 0.00 H new ATOM 0 HA GLN A 19 0.300 12.708 4.022 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.387 11.269 2.424 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.896 12.708 3.285 1.00 0.00 H new ATOM 0 HG2 GLN A 19 2.323 11.788 5.402 1.00 0.00 H new ATOM 0 HG3 GLN A 19 1.355 10.515 4.685 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.260 8.562 4.312 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.991 8.222 4.415 1.00 0.00 H new ATOM 261 N ILE A 20 1.484 13.837 1.137 1.00 0.00 N ATOM 262 CA ILE A 20 1.674 15.047 0.346 1.00 0.00 C ATOM 263 C ILE A 20 1.635 14.737 -1.148 1.00 0.00 C ATOM 264 O ILE A 20 2.675 14.666 -1.804 1.00 0.00 O ATOM 265 CB ILE A 20 3.010 15.734 0.683 1.00 0.00 C ATOM 266 CG1 ILE A 20 4.153 14.716 0.662 1.00 0.00 C ATOM 267 CG2 ILE A 20 2.928 16.418 2.039 1.00 0.00 C ATOM 268 CD1 ILE A 20 5.500 15.327 0.343 1.00 0.00 C ATOM 0 H ILE A 20 1.830 12.985 0.695 1.00 0.00 H new ATOM 0 HA ILE A 20 0.855 15.722 0.596 1.00 0.00 H new ATOM 0 HB ILE A 20 3.211 16.493 -0.073 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.207 14.223 1.632 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.929 13.945 -0.075 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.880 16.899 2.262 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.138 17.169 2.021 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.707 15.677 2.807 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.263 14.548 0.345 1.00 0.00 H new ATOM 0 HD12 ILE A 20 5.463 15.796 -0.640 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.746 16.078 1.094 1.00 0.00 H new ATOM 280 N GLY A 21 0.430 14.553 -1.678 1.00 0.00 N ATOM 281 CA GLY A 21 0.279 14.251 -3.090 1.00 0.00 C ATOM 282 C GLY A 21 0.277 12.761 -3.367 1.00 0.00 C ATOM 283 O GLY A 21 -0.585 12.258 -4.087 1.00 0.00 O ATOM 0 H GLY A 21 -0.444 14.608 -1.155 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.652 14.686 -3.454 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.090 14.720 -3.647 1.00 0.00 H new ATOM 287 N GLU A 22 1.245 12.055 -2.795 1.00 0.00 N ATOM 288 CA GLU A 22 1.355 10.613 -2.982 1.00 0.00 C ATOM 289 C GLU A 22 0.927 9.869 -1.722 1.00 0.00 C ATOM 290 O GLU A 22 0.852 10.453 -0.641 1.00 0.00 O ATOM 291 CB GLU A 22 2.791 10.233 -3.342 1.00 0.00 C ATOM 292 CG GLU A 22 2.983 8.746 -3.590 1.00 0.00 C ATOM 293 CD GLU A 22 4.240 8.444 -4.381 1.00 0.00 C ATOM 294 OE1 GLU A 22 4.255 8.716 -5.601 1.00 0.00 O ATOM 295 OE2 GLU A 22 5.211 7.935 -3.783 1.00 0.00 O ATOM 0 H GLU A 22 1.966 12.458 -2.197 1.00 0.00 H new ATOM 0 HA GLU A 22 0.692 10.327 -3.799 1.00 0.00 H new ATOM 0 HB2 GLU A 22 3.091 10.783 -4.234 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.454 10.547 -2.536 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.026 8.225 -2.634 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.118 8.356 -4.127 1.00 0.00 H new ATOM 302 N PHE A 23 0.650 8.577 -1.866 1.00 0.00 N ATOM 303 CA PHE A 23 0.233 7.760 -0.735 1.00 0.00 C ATOM 304 C PHE A 23 0.542 6.289 -0.975 1.00 0.00 C ATOM 305 O PHE A 23 1.088 5.918 -2.015 1.00 0.00 O ATOM 306 CB PHE A 23 -1.260 7.946 -0.465 1.00 0.00 C ATOM 307 CG PHE A 23 -2.155 7.387 -1.527 1.00 0.00 C ATOM 308 CD1 PHE A 23 -2.064 7.839 -2.831 1.00 0.00 C ATOM 309 CD2 PHE A 23 -3.103 6.428 -1.216 1.00 0.00 C ATOM 310 CE1 PHE A 23 -2.899 7.342 -3.808 1.00 0.00 C ATOM 311 CE2 PHE A 23 -3.944 5.929 -2.187 1.00 0.00 C ATOM 312 CZ PHE A 23 -3.843 6.386 -3.487 1.00 0.00 C ATOM 0 H PHE A 23 0.707 8.076 -2.752 1.00 0.00 H new ATOM 0 HA PHE A 23 0.795 8.087 0.139 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.506 7.474 0.486 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.467 9.011 -0.356 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.331 8.590 -3.086 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.185 6.067 -0.201 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.815 7.700 -4.824 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.681 5.182 -1.932 1.00 0.00 H new ATOM 0 HZ PHE A 23 -4.500 5.997 -4.250 1.00 0.00 H new ATOM 322 N GLN A 24 0.193 5.455 -0.003 1.00 0.00 N ATOM 323 CA GLN A 24 0.437 4.024 -0.105 1.00 0.00 C ATOM 324 C GLN A 24 -0.647 3.230 0.616 1.00 0.00 C ATOM 325 O GLN A 24 -1.292 3.729 1.539 1.00 0.00 O ATOM 326 CB GLN A 24 1.810 3.680 0.477 1.00 0.00 C ATOM 327 CG GLN A 24 2.215 2.230 0.268 1.00 0.00 C ATOM 328 CD GLN A 24 3.487 1.869 1.012 1.00 0.00 C ATOM 329 OE1 GLN A 24 3.441 1.323 2.114 1.00 0.00 O ATOM 330 NE2 GLN A 24 4.631 2.173 0.411 1.00 0.00 N ATOM 0 H GLN A 24 -0.259 5.746 0.864 1.00 0.00 H new ATOM 0 HA GLN A 24 0.416 3.752 -1.160 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.560 4.327 0.022 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.807 3.897 1.545 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.406 1.579 0.600 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.356 2.045 -0.797 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.622 2.626 -0.503 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.519 1.954 0.863 1.00 0.00 H new ATOM 339 N CYS A 25 -0.838 1.989 0.186 1.00 0.00 N ATOM 340 CA CYS A 25 -1.837 1.111 0.784 1.00 0.00 C ATOM 341 C CYS A 25 -1.241 0.324 1.946 1.00 0.00 C ATOM 342 O CYS A 25 -0.091 -0.113 1.887 1.00 0.00 O ATOM 343 CB CYS A 25 -2.384 0.137 -0.264 1.00 0.00 C ATOM 344 SG CYS A 25 -3.672 0.836 -1.344 1.00 0.00 S ATOM 0 H CYS A 25 -0.312 1.566 -0.578 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.650 1.733 1.160 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.558 -0.212 -0.884 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.790 -0.736 0.247 1.00 0.00 H new ATOM 349 N ILE A 26 -2.031 0.142 2.999 1.00 0.00 N ATOM 350 CA ILE A 26 -1.582 -0.600 4.172 1.00 0.00 C ATOM 351 C ILE A 26 -2.151 -2.015 4.160 1.00 0.00 C ATOM 352 O ILE A 26 -3.356 -2.207 4.006 1.00 0.00 O ATOM 353 CB ILE A 26 -1.986 0.103 5.485 1.00 0.00 C ATOM 354 CG1 ILE A 26 -1.325 1.480 5.585 1.00 0.00 C ATOM 355 CG2 ILE A 26 -1.591 -0.753 6.677 1.00 0.00 C ATOM 356 CD1 ILE A 26 -1.704 2.423 4.465 1.00 0.00 C ATOM 0 H ILE A 26 -2.985 0.498 3.064 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.494 -0.642 4.127 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.068 0.238 5.486 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -1.597 1.935 6.538 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.242 1.353 5.590 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.880 -0.249 7.599 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.097 -1.717 6.617 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.512 -0.909 6.672 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -1.196 3.377 4.605 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.407 1.991 3.509 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.782 2.581 4.472 1.00 0.00 H new ATOM 368 N CYS A 27 -1.278 -3.005 4.319 1.00 0.00 N ATOM 369 CA CYS A 27 -1.700 -4.402 4.317 1.00 0.00 C ATOM 370 C CYS A 27 -1.385 -5.075 5.652 1.00 0.00 C ATOM 371 O CYS A 27 -0.995 -4.414 6.615 1.00 0.00 O ATOM 372 CB CYS A 27 -1.027 -5.161 3.168 1.00 0.00 C ATOM 373 SG CYS A 27 0.730 -4.742 2.912 1.00 0.00 S ATOM 0 H CYS A 27 -0.276 -2.867 4.451 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.780 -4.427 4.172 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.108 -6.231 3.359 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.574 -4.959 2.247 1.00 0.00 H new ATOM 378 N MET A 28 -1.568 -6.392 5.703 1.00 0.00 N ATOM 379 CA MET A 28 -1.316 -7.157 6.918 1.00 0.00 C ATOM 380 C MET A 28 0.134 -7.641 6.972 1.00 0.00 C ATOM 381 O MET A 28 0.675 -8.109 5.971 1.00 0.00 O ATOM 382 CB MET A 28 -2.268 -8.357 6.986 1.00 0.00 C ATOM 383 CG MET A 28 -2.010 -9.292 8.160 1.00 0.00 C ATOM 384 SD MET A 28 -2.973 -8.865 9.623 1.00 0.00 S ATOM 385 CE MET A 28 -1.803 -9.261 10.922 1.00 0.00 C ATOM 0 H MET A 28 -1.891 -6.952 4.914 1.00 0.00 H new ATOM 0 HA MET A 28 -1.491 -6.505 7.774 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.293 -7.991 7.046 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.186 -8.925 6.059 1.00 0.00 H new ATOM 0 HG2 MET A 28 -2.245 -10.314 7.862 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.949 -9.269 8.410 1.00 0.00 H new ATOM 0 HE1 MET A 28 -2.260 -9.960 11.622 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.914 -9.715 10.485 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.523 -8.349 11.450 1.00 0.00 H new ATOM 395 N PRO A 29 0.778 -7.539 8.153 1.00 0.00 N ATOM 396 CA PRO A 29 2.162 -7.974 8.351 1.00 0.00 C ATOM 397 C PRO A 29 2.500 -9.241 7.570 1.00 0.00 C ATOM 398 O PRO A 29 2.098 -10.341 7.948 1.00 0.00 O ATOM 399 CB PRO A 29 2.209 -8.243 9.852 1.00 0.00 C ATOM 400 CG PRO A 29 1.258 -7.257 10.443 1.00 0.00 C ATOM 401 CD PRO A 29 0.200 -6.994 9.398 1.00 0.00 C ATOM 0 HA PRO A 29 2.883 -7.236 8.000 1.00 0.00 H new ATOM 0 HB2 PRO A 29 1.911 -9.266 10.080 1.00 0.00 H new ATOM 0 HB3 PRO A 29 3.216 -8.108 10.247 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.811 -7.650 11.356 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.774 -6.335 10.712 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.740 -7.486 9.650 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -0.013 -5.929 9.306 1.00 0.00 H new ATOM 409 N GLY A 30 3.236 -9.076 6.477 1.00 0.00 N ATOM 410 CA GLY A 30 3.610 -10.210 5.653 1.00 0.00 C ATOM 411 C GLY A 30 3.197 -10.036 4.203 1.00 0.00 C ATOM 412 O GLY A 30 3.595 -10.818 3.340 1.00 0.00 O ATOM 0 H GLY A 30 3.581 -8.175 6.146 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.689 -10.353 5.705 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.149 -11.113 6.053 1.00 0.00 H new ATOM 416 N TYR A 31 2.398 -9.006 3.935 1.00 0.00 N ATOM 417 CA TYR A 31 1.933 -8.730 2.581 1.00 0.00 C ATOM 418 C TYR A 31 2.904 -7.803 1.857 1.00 0.00 C ATOM 419 O TYR A 31 3.040 -6.631 2.209 1.00 0.00 O ATOM 420 CB TYR A 31 0.541 -8.096 2.621 1.00 0.00 C ATOM 421 CG TYR A 31 -0.573 -9.087 2.881 1.00 0.00 C ATOM 422 CD1 TYR A 31 -0.527 -9.943 3.975 1.00 0.00 C ATOM 423 CD2 TYR A 31 -1.671 -9.164 2.032 1.00 0.00 C ATOM 424 CE1 TYR A 31 -1.544 -10.848 4.214 1.00 0.00 C ATOM 425 CE2 TYR A 31 -2.691 -10.067 2.266 1.00 0.00 C ATOM 426 CZ TYR A 31 -2.622 -10.907 3.358 1.00 0.00 C ATOM 427 OH TYR A 31 -3.635 -11.808 3.593 1.00 0.00 O ATOM 0 H TYR A 31 2.060 -8.350 4.639 1.00 0.00 H new ATOM 0 HA TYR A 31 1.881 -9.673 2.037 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.522 -7.331 3.397 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.353 -7.593 1.672 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.316 -9.900 4.649 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.728 -8.508 1.176 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.494 -11.506 5.069 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.538 -10.115 1.597 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.319 -11.720 2.897 1.00 0.00 H new ATOM 437 N GLU A 32 3.580 -8.336 0.844 1.00 0.00 N ATOM 438 CA GLU A 32 4.543 -7.555 0.074 1.00 0.00 C ATOM 439 C GLU A 32 3.867 -6.872 -1.111 1.00 0.00 C ATOM 440 O GLU A 32 2.640 -6.830 -1.200 1.00 0.00 O ATOM 441 CB GLU A 32 5.680 -8.454 -0.417 1.00 0.00 C ATOM 442 CG GLU A 32 7.064 -7.906 -0.108 1.00 0.00 C ATOM 443 CD GLU A 32 8.163 -8.918 -0.369 1.00 0.00 C ATOM 444 OE1 GLU A 32 7.919 -10.125 -0.168 1.00 0.00 O ATOM 445 OE2 GLU A 32 9.268 -8.500 -0.776 1.00 0.00 O ATOM 0 H GLU A 32 3.479 -9.304 0.537 1.00 0.00 H new ATOM 0 HA GLU A 32 4.954 -6.784 0.725 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.577 -9.438 0.040 1.00 0.00 H new ATOM 0 HB3 GLU A 32 5.585 -8.591 -1.494 1.00 0.00 H new ATOM 0 HG2 GLU A 32 7.242 -7.017 -0.713 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.103 -7.594 0.936 1.00 0.00 H new ATOM 452 N GLY A 33 4.676 -6.336 -2.019 1.00 0.00 N ATOM 453 CA GLY A 33 4.139 -5.662 -3.187 1.00 0.00 C ATOM 454 C GLY A 33 4.332 -4.159 -3.128 1.00 0.00 C ATOM 455 O GLY A 33 4.825 -3.629 -2.131 1.00 0.00 O ATOM 0 H GLY A 33 5.694 -6.356 -1.967 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.622 -6.053 -4.083 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.076 -5.886 -3.275 1.00 0.00 H new ATOM 459 N VAL A 34 3.941 -3.473 -4.196 1.00 0.00 N ATOM 460 CA VAL A 34 4.073 -2.022 -4.262 1.00 0.00 C ATOM 461 C VAL A 34 2.825 -1.333 -3.720 1.00 0.00 C ATOM 462 O VAL A 34 2.899 -0.227 -3.185 1.00 0.00 O ATOM 463 CB VAL A 34 4.326 -1.546 -5.705 1.00 0.00 C ATOM 464 CG1 VAL A 34 5.647 -2.093 -6.223 1.00 0.00 C ATOM 465 CG2 VAL A 34 3.175 -1.953 -6.615 1.00 0.00 C ATOM 0 H VAL A 34 3.530 -3.898 -5.027 1.00 0.00 H new ATOM 0 HA VAL A 34 4.930 -1.753 -3.645 1.00 0.00 H new ATOM 0 HB VAL A 34 4.386 -0.458 -5.703 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.809 -1.747 -7.244 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.460 -1.743 -5.587 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.620 -3.183 -6.210 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.373 -1.607 -7.629 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.077 -3.039 -6.614 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.249 -1.505 -6.254 1.00 0.00 H new ATOM 475 N TYR A 35 1.680 -1.993 -3.863 1.00 0.00 N ATOM 476 CA TYR A 35 0.416 -1.442 -3.387 1.00 0.00 C ATOM 477 C TYR A 35 -0.198 -2.326 -2.306 1.00 0.00 C ATOM 478 O TYR A 35 -1.411 -2.315 -2.100 1.00 0.00 O ATOM 479 CB TYR A 35 -0.566 -1.288 -4.551 1.00 0.00 C ATOM 480 CG TYR A 35 -0.484 0.055 -5.238 1.00 0.00 C ATOM 481 CD1 TYR A 35 -0.415 1.231 -4.501 1.00 0.00 C ATOM 482 CD2 TYR A 35 -0.478 0.148 -6.624 1.00 0.00 C ATOM 483 CE1 TYR A 35 -0.341 2.461 -5.125 1.00 0.00 C ATOM 484 CE2 TYR A 35 -0.404 1.376 -7.256 1.00 0.00 C ATOM 485 CZ TYR A 35 -0.336 2.528 -6.502 1.00 0.00 C ATOM 486 OH TYR A 35 -0.263 3.752 -7.127 1.00 0.00 O ATOM 0 H TYR A 35 1.601 -2.909 -4.304 1.00 0.00 H new ATOM 0 HA TYR A 35 0.619 -0.462 -2.955 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.375 -2.073 -5.283 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.581 -1.436 -4.181 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.419 1.182 -3.422 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.532 -0.753 -7.217 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.287 3.366 -4.537 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -0.400 1.432 -8.335 1.00 0.00 H new ATOM 0 HH TYR A 35 -0.269 3.624 -8.099 1.00 0.00 H new ATOM 496 N CYS A 36 0.644 -3.089 -1.616 1.00 0.00 N ATOM 497 CA CYS A 36 0.176 -3.974 -0.556 1.00 0.00 C ATOM 498 C CYS A 36 -0.858 -4.961 -1.090 1.00 0.00 C ATOM 499 O CYS A 36 -2.063 -4.742 -0.962 1.00 0.00 O ATOM 500 CB CYS A 36 -0.428 -3.153 0.586 1.00 0.00 C ATOM 501 SG CYS A 36 0.686 -2.922 2.011 1.00 0.00 S ATOM 0 H CYS A 36 1.652 -3.112 -1.772 1.00 0.00 H new ATOM 0 HA CYS A 36 1.030 -4.538 -0.180 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.716 -2.174 0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.340 -3.643 0.928 1.00 0.00 H new ATOM 506 N GLU A 37 -0.382 -6.048 -1.690 1.00 0.00 N ATOM 507 CA GLU A 37 -1.270 -7.063 -2.243 1.00 0.00 C ATOM 508 C GLU A 37 -0.509 -8.347 -2.559 1.00 0.00 C ATOM 509 O GLU A 37 -0.715 -8.961 -3.606 1.00 0.00 O ATOM 510 CB GLU A 37 -1.950 -6.535 -3.509 1.00 0.00 C ATOM 511 CG GLU A 37 -0.990 -5.879 -4.488 1.00 0.00 C ATOM 512 CD GLU A 37 -0.649 -6.779 -5.660 1.00 0.00 C ATOM 513 OE1 GLU A 37 -1.500 -7.612 -6.037 1.00 0.00 O ATOM 514 OE2 GLU A 37 0.470 -6.649 -6.201 1.00 0.00 O ATOM 0 H GLU A 37 0.612 -6.248 -1.805 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.029 -7.291 -1.495 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.458 -7.360 -4.009 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.716 -5.813 -3.226 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.432 -4.955 -4.861 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -0.073 -5.606 -3.965 1.00 0.00 H new ATOM 521 N ILE A 38 0.371 -8.748 -1.649 1.00 0.00 N ATOM 522 CA ILE A 38 1.160 -9.961 -1.832 1.00 0.00 C ATOM 523 C ILE A 38 1.334 -10.708 -0.515 1.00 0.00 C ATOM 524 O ILE A 38 0.966 -11.877 -0.399 1.00 0.00 O ATOM 525 CB ILE A 38 2.550 -9.646 -2.417 1.00 0.00 C ATOM 526 CG1 ILE A 38 2.425 -8.685 -3.602 1.00 0.00 C ATOM 527 CG2 ILE A 38 3.251 -10.930 -2.837 1.00 0.00 C ATOM 528 CD1 ILE A 38 1.727 -9.290 -4.801 1.00 0.00 C ATOM 0 H ILE A 38 0.556 -8.251 -0.777 1.00 0.00 H new ATOM 0 HA ILE A 38 0.613 -10.590 -2.534 1.00 0.00 H new ATOM 0 HB ILE A 38 3.151 -9.163 -1.647 1.00 0.00 H new ATOM 0 HG12 ILE A 38 1.878 -7.797 -3.283 1.00 0.00 H new ATOM 0 HG13 ILE A 38 3.421 -8.356 -3.899 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.232 -10.691 -3.248 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.370 -11.580 -1.970 1.00 0.00 H new ATOM 0 HG23 ILE A 38 2.654 -11.439 -3.594 1.00 0.00 H new ATOM 0 HD11 ILE A 38 1.674 -8.552 -5.602 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.285 -10.161 -5.146 1.00 0.00 H new ATOM 0 HD13 ILE A 38 0.718 -9.593 -4.520 1.00 0.00 H new