USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 313 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 THR N :NH3+ -155:sc= 0.0926 (180deg=-1.18) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0904 USER MOD Single : A 2 THR OG1 : rot 160:sc= 0.281 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0752 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 14 ASN : amide:sc= -1.62 K(o=-1.6,f=-6.2!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.117 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -93:sc= 1.26 USER MOD Single : A 39 THR OG1 : rot 88:sc= 1.24 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 0.394 K(o=0.39,f=-14!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -2.062 5.390 4.179 1.00 0.00 N ATOM 2 CA THR A 1 -0.609 5.390 4.179 1.00 0.00 C ATOM 3 C THR A 1 -0.076 4.882 2.838 1.00 0.00 C ATOM 4 O THR A 1 1.015 5.263 2.415 1.00 0.00 O ATOM 5 CB THR A 1 -0.136 4.560 5.375 1.00 0.00 C ATOM 6 OG1 THR A 1 -0.810 3.314 5.220 1.00 0.00 O ATOM 7 CG2 THR A 1 -0.657 5.102 6.707 1.00 0.00 C ATOM 0 H1 THR A 1 -2.409 6.092 4.863 1.00 0.00 H new ATOM 0 H2 THR A 1 -2.409 5.631 3.229 1.00 0.00 H new ATOM 0 H3 THR A 1 -2.409 4.446 4.445 1.00 0.00 H new ATOM 0 HA THR A 1 -0.213 6.400 4.289 1.00 0.00 H new ATOM 0 HB THR A 1 0.954 4.538 5.394 1.00 0.00 H new ATOM 0 HG1 THR A 1 -0.560 2.713 5.953 1.00 0.00 H new ATOM 0 HG21 THR A 1 -0.292 4.477 7.522 1.00 0.00 H new ATOM 0 HG22 THR A 1 -0.304 6.124 6.847 1.00 0.00 H new ATOM 0 HG23 THR A 1 -1.747 5.092 6.702 1.00 0.00 H new ATOM 15 N THR A 2 -0.870 4.030 2.206 1.00 0.00 N ATOM 16 CA THR A 2 -0.491 3.466 0.922 1.00 0.00 C ATOM 17 C THR A 2 -1.704 3.394 -0.007 1.00 0.00 C ATOM 18 O THR A 2 -2.811 3.086 0.433 1.00 0.00 O ATOM 19 CB THR A 2 0.161 2.106 1.176 1.00 0.00 C ATOM 20 OG1 THR A 2 1.325 2.416 1.937 1.00 0.00 O ATOM 21 CG2 THR A 2 0.710 1.471 -0.103 1.00 0.00 C ATOM 0 H THR A 2 -1.774 3.717 2.559 1.00 0.00 H new ATOM 0 HA THR A 2 0.234 4.099 0.411 1.00 0.00 H new ATOM 0 HB THR A 2 -0.567 1.434 1.631 1.00 0.00 H new ATOM 0 HG1 THR A 2 1.633 1.612 2.406 1.00 0.00 H new ATOM 0 HG21 THR A 2 1.162 0.508 0.134 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.103 1.325 -0.815 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.463 2.127 -0.541 1.00 0.00 H new ATOM 29 N CYS A 3 -1.456 3.684 -1.276 1.00 0.00 N ATOM 30 CA CYS A 3 -2.514 3.656 -2.271 1.00 0.00 C ATOM 31 C CYS A 3 -2.072 2.744 -3.417 1.00 0.00 C ATOM 32 O CYS A 3 -1.138 3.068 -4.149 1.00 0.00 O ATOM 33 CB CYS A 3 -2.865 5.062 -2.764 1.00 0.00 C ATOM 34 SG CYS A 3 -4.177 5.905 -1.807 1.00 0.00 S ATOM 0 H CYS A 3 -0.537 3.940 -1.638 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.426 3.261 -1.824 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.965 5.676 -2.739 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.178 4.999 -3.806 1.00 0.00 H new ATOM 39 N CYS A 4 -2.765 1.621 -3.538 1.00 0.00 N ATOM 40 CA CYS A 4 -2.455 0.659 -4.582 1.00 0.00 C ATOM 41 C CYS A 4 -3.456 0.852 -5.724 1.00 0.00 C ATOM 42 O CYS A 4 -4.580 1.296 -5.500 1.00 0.00 O ATOM 43 CB CYS A 4 -2.465 -0.776 -4.051 1.00 0.00 C ATOM 44 SG CYS A 4 -1.156 -1.149 -2.827 1.00 0.00 S ATOM 0 H CYS A 4 -3.540 1.356 -2.930 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.444 0.832 -4.952 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.436 -0.974 -3.596 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.362 -1.461 -4.893 1.00 0.00 H new ATOM 49 N PRO A 5 -2.998 0.497 -6.955 1.00 0.00 N ATOM 50 CA PRO A 5 -3.840 0.627 -8.132 1.00 0.00 C ATOM 51 C PRO A 5 -4.900 -0.476 -8.171 1.00 0.00 C ATOM 52 O PRO A 5 -6.071 -0.207 -8.438 1.00 0.00 O ATOM 53 CB PRO A 5 -2.881 0.570 -9.310 1.00 0.00 C ATOM 54 CG PRO A 5 -1.601 -0.051 -8.775 1.00 0.00 C ATOM 55 CD PRO A 5 -1.672 -0.033 -7.257 1.00 0.00 C ATOM 0 HA PRO A 5 -4.408 1.557 -8.143 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.295 -0.027 -10.122 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -2.694 1.566 -9.710 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.491 -1.072 -9.140 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.732 0.507 -9.123 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.541 -1.033 -6.842 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.888 0.594 -6.831 1.00 0.00 H new ATOM 63 N SER A 6 -4.453 -1.693 -7.902 1.00 0.00 N ATOM 64 CA SER A 6 -5.348 -2.837 -7.903 1.00 0.00 C ATOM 65 C SER A 6 -5.746 -3.192 -6.468 1.00 0.00 C ATOM 66 O SER A 6 -5.064 -2.809 -5.519 1.00 0.00 O ATOM 67 CB SER A 6 -4.701 -4.043 -8.588 1.00 0.00 C ATOM 68 OG SER A 6 -3.729 -4.671 -7.757 1.00 0.00 O ATOM 0 H SER A 6 -3.482 -1.912 -7.682 1.00 0.00 H new ATOM 0 HA SER A 6 -6.242 -2.570 -8.466 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.472 -4.766 -8.854 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.231 -3.723 -9.518 1.00 0.00 H new ATOM 0 HG SER A 6 -3.341 -5.437 -8.229 1.00 0.00 H new ATOM 74 N ILE A 7 -6.847 -3.920 -6.356 1.00 0.00 N ATOM 75 CA ILE A 7 -7.343 -4.331 -5.054 1.00 0.00 C ATOM 76 C ILE A 7 -6.680 -5.650 -4.653 1.00 0.00 C ATOM 77 O ILE A 7 -6.841 -6.112 -3.524 1.00 0.00 O ATOM 78 CB ILE A 7 -8.872 -4.388 -5.057 1.00 0.00 C ATOM 79 CG1 ILE A 7 -9.381 -5.413 -6.072 1.00 0.00 C ATOM 80 CG2 ILE A 7 -9.472 -3.000 -5.293 1.00 0.00 C ATOM 81 CD1 ILE A 7 -10.739 -5.977 -5.649 1.00 0.00 C ATOM 0 H ILE A 7 -7.410 -4.236 -7.146 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.075 -3.596 -4.295 1.00 0.00 H new ATOM 0 HB ILE A 7 -9.203 -4.719 -4.073 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.467 -4.946 -7.053 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.660 -6.225 -6.167 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -10.560 -3.069 -5.290 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -9.149 -2.325 -4.501 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.135 -2.617 -6.256 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -11.078 -6.703 -6.388 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -10.644 -6.464 -4.679 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -11.464 -5.166 -5.579 1.00 0.00 H new ATOM 93 N VAL A 8 -5.947 -6.218 -5.599 1.00 0.00 N ATOM 94 CA VAL A 8 -5.258 -7.475 -5.359 1.00 0.00 C ATOM 95 C VAL A 8 -3.983 -7.207 -4.558 1.00 0.00 C ATOM 96 O VAL A 8 -3.641 -7.969 -3.655 1.00 0.00 O ATOM 97 CB VAL A 8 -4.992 -8.188 -6.686 1.00 0.00 C ATOM 98 CG1 VAL A 8 -4.170 -9.460 -6.469 1.00 0.00 C ATOM 99 CG2 VAL A 8 -6.302 -8.499 -7.413 1.00 0.00 C ATOM 0 H VAL A 8 -5.815 -5.831 -6.533 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.880 -8.145 -4.765 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.410 -7.516 -7.317 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.995 -9.948 -7.428 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.214 -9.202 -6.013 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.715 -10.137 -5.811 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -6.085 -9.006 -8.353 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.921 -9.143 -6.788 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -6.835 -7.570 -7.616 1.00 0.00 H new ATOM 109 N ALA A 9 -3.313 -6.122 -4.917 1.00 0.00 N ATOM 110 CA ALA A 9 -2.083 -5.744 -4.244 1.00 0.00 C ATOM 111 C ALA A 9 -2.387 -5.417 -2.780 1.00 0.00 C ATOM 112 O ALA A 9 -1.525 -5.566 -1.915 1.00 0.00 O ATOM 113 CB ALA A 9 -1.437 -4.569 -4.981 1.00 0.00 C ATOM 0 H ALA A 9 -3.600 -5.492 -5.666 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.370 -6.569 -4.257 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.514 -4.286 -4.475 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.214 -4.861 -6.007 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.123 -3.722 -4.986 1.00 0.00 H new ATOM 119 N ARG A 10 -3.616 -4.978 -2.548 1.00 0.00 N ATOM 120 CA ARG A 10 -4.044 -4.630 -1.205 1.00 0.00 C ATOM 121 C ARG A 10 -4.005 -5.862 -0.298 1.00 0.00 C ATOM 122 O ARG A 10 -3.784 -5.744 0.906 1.00 0.00 O ATOM 123 CB ARG A 10 -5.462 -4.055 -1.211 1.00 0.00 C ATOM 124 CG ARG A 10 -5.502 -2.699 -1.919 1.00 0.00 C ATOM 125 CD ARG A 10 -4.973 -1.589 -1.008 1.00 0.00 C ATOM 126 NE ARG A 10 -5.402 -0.268 -1.518 1.00 0.00 N ATOM 127 CZ ARG A 10 -5.148 0.894 -0.902 1.00 0.00 C ATOM 128 NH1 ARG A 10 -4.371 0.918 0.189 1.00 0.00 N ATOM 129 NH2 ARG A 10 -5.670 2.033 -1.377 1.00 0.00 N ATOM 0 H ARG A 10 -4.328 -4.856 -3.268 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.358 -3.873 -0.825 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -6.138 -4.750 -1.710 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -5.818 -3.945 -0.187 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.905 -2.742 -2.830 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.525 -2.471 -2.219 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.343 -1.734 0.007 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.885 -1.634 -0.961 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.924 -0.240 -2.394 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.973 0.051 0.551 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.178 1.803 0.658 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.261 2.015 -2.208 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.476 2.918 -0.907 1.00 0.00 H new ATOM 143 N SER A 11 -4.221 -7.016 -0.912 1.00 0.00 N ATOM 144 CA SER A 11 -4.212 -8.268 -0.176 1.00 0.00 C ATOM 145 C SER A 11 -2.798 -8.574 0.321 1.00 0.00 C ATOM 146 O SER A 11 -2.617 -9.030 1.449 1.00 0.00 O ATOM 147 CB SER A 11 -4.731 -9.419 -1.040 1.00 0.00 C ATOM 148 OG SER A 11 -4.900 -10.618 -0.288 1.00 0.00 O ATOM 0 H SER A 11 -4.403 -7.110 -1.911 1.00 0.00 H new ATOM 0 HA SER A 11 -4.877 -8.164 0.681 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.683 -9.135 -1.488 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.035 -9.600 -1.859 1.00 0.00 H new ATOM 0 HG SER A 11 -5.234 -11.328 -0.875 1.00 0.00 H new ATOM 154 N ASN A 12 -1.831 -8.310 -0.545 1.00 0.00 N ATOM 155 CA ASN A 12 -0.438 -8.551 -0.208 1.00 0.00 C ATOM 156 C ASN A 12 -0.006 -7.572 0.885 1.00 0.00 C ATOM 157 O ASN A 12 0.834 -7.902 1.721 1.00 0.00 O ATOM 158 CB ASN A 12 0.467 -8.333 -1.422 1.00 0.00 C ATOM 159 CG ASN A 12 0.117 -9.308 -2.549 1.00 0.00 C ATOM 160 OD1 ASN A 12 -0.600 -8.986 -3.482 1.00 0.00 O ATOM 161 ND2 ASN A 12 0.662 -10.513 -2.411 1.00 0.00 N ATOM 0 H ASN A 12 -1.984 -7.932 -1.480 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.346 -9.583 0.130 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.364 -7.308 -1.778 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.509 -8.466 -1.132 1.00 0.00 H new ATOM 0 HD21 ASN A 12 0.489 -11.234 -3.111 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.253 -10.716 -1.605 1.00 0.00 H new ATOM 168 N PHE A 13 -0.599 -6.388 0.844 1.00 0.00 N ATOM 169 CA PHE A 13 -0.286 -5.360 1.821 1.00 0.00 C ATOM 170 C PHE A 13 -1.206 -5.462 3.039 1.00 0.00 C ATOM 171 O PHE A 13 -1.653 -4.447 3.571 1.00 0.00 O ATOM 172 CB PHE A 13 -0.512 -4.010 1.138 1.00 0.00 C ATOM 173 CG PHE A 13 0.231 -2.846 1.797 1.00 0.00 C ATOM 174 CD1 PHE A 13 1.555 -2.658 1.551 1.00 0.00 C ATOM 175 CD2 PHE A 13 -0.433 -1.999 2.629 1.00 0.00 C ATOM 176 CE1 PHE A 13 2.245 -1.578 2.163 1.00 0.00 C ATOM 177 CE2 PHE A 13 0.256 -0.919 3.241 1.00 0.00 C ATOM 178 CZ PHE A 13 1.581 -0.732 2.995 1.00 0.00 C ATOM 0 H PHE A 13 -1.295 -6.118 0.149 1.00 0.00 H new ATOM 0 HA PHE A 13 0.742 -5.475 2.165 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.199 -4.084 0.097 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.580 -3.791 1.135 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.082 -3.330 0.890 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.485 -2.148 2.824 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.297 -1.429 1.968 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.271 -0.246 3.901 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.106 0.089 3.461 1.00 0.00 H new ATOM 188 N ASN A 14 -1.461 -6.697 3.446 1.00 0.00 N ATOM 189 CA ASN A 14 -2.320 -6.945 4.591 1.00 0.00 C ATOM 190 C ASN A 14 -1.469 -6.982 5.863 1.00 0.00 C ATOM 191 O ASN A 14 -1.847 -6.410 6.884 1.00 0.00 O ATOM 192 CB ASN A 14 -3.035 -8.291 4.462 1.00 0.00 C ATOM 193 CG ASN A 14 -4.282 -8.168 3.585 1.00 0.00 C ATOM 194 OD1 ASN A 14 -4.659 -7.094 3.145 1.00 0.00 O ATOM 195 ND2 ASN A 14 -4.899 -9.323 3.356 1.00 0.00 N ATOM 0 H ASN A 14 -1.088 -7.537 3.003 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.060 -6.146 4.636 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.356 -9.028 4.033 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.316 -8.654 5.451 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.741 -9.346 2.781 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.530 -10.186 3.755 1.00 0.00 H new ATOM 202 N VAL A 15 -0.335 -7.659 5.758 1.00 0.00 N ATOM 203 CA VAL A 15 0.572 -7.778 6.887 1.00 0.00 C ATOM 204 C VAL A 15 1.239 -6.425 7.144 1.00 0.00 C ATOM 205 O VAL A 15 1.621 -6.122 8.273 1.00 0.00 O ATOM 206 CB VAL A 15 1.579 -8.902 6.633 1.00 0.00 C ATOM 207 CG1 VAL A 15 2.610 -8.979 7.761 1.00 0.00 C ATOM 208 CG2 VAL A 15 0.867 -10.244 6.448 1.00 0.00 C ATOM 0 H VAL A 15 -0.024 -8.131 4.909 1.00 0.00 H new ATOM 0 HA VAL A 15 0.025 -8.048 7.790 1.00 0.00 H new ATOM 0 HB VAL A 15 2.110 -8.674 5.709 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.314 -9.786 7.556 1.00 0.00 H new ATOM 0 HG12 VAL A 15 3.150 -8.034 7.826 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.102 -9.172 8.706 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.605 -11.026 6.269 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.298 -10.481 7.347 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.190 -10.182 5.596 1.00 0.00 H new ATOM 218 N CYS A 16 1.360 -5.649 6.077 1.00 0.00 N ATOM 219 CA CYS A 16 1.974 -4.336 6.173 1.00 0.00 C ATOM 220 C CYS A 16 0.879 -3.314 6.485 1.00 0.00 C ATOM 221 O CYS A 16 1.126 -2.109 6.471 1.00 0.00 O ATOM 222 CB CYS A 16 2.743 -3.977 4.900 1.00 0.00 C ATOM 223 SG CYS A 16 4.050 -5.169 4.430 1.00 0.00 S ATOM 0 H CYS A 16 1.043 -5.905 5.142 1.00 0.00 H new ATOM 0 HA CYS A 16 2.710 -4.335 6.977 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.034 -3.893 4.076 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.197 -2.995 5.032 1.00 0.00 H new ATOM 228 N ARG A 17 -0.309 -3.833 6.760 1.00 0.00 N ATOM 229 CA ARG A 17 -1.443 -2.982 7.075 1.00 0.00 C ATOM 230 C ARG A 17 -1.512 -2.725 8.582 1.00 0.00 C ATOM 231 O ARG A 17 -1.526 -1.576 9.019 1.00 0.00 O ATOM 232 CB ARG A 17 -2.755 -3.619 6.612 1.00 0.00 C ATOM 233 CG ARG A 17 -3.821 -2.552 6.353 1.00 0.00 C ATOM 234 CD ARG A 17 -3.743 -2.038 4.914 1.00 0.00 C ATOM 235 NE ARG A 17 -4.037 -3.137 3.967 1.00 0.00 N ATOM 236 CZ ARG A 17 -5.272 -3.573 3.683 1.00 0.00 C ATOM 237 NH1 ARG A 17 -6.336 -2.991 4.252 1.00 0.00 N ATOM 238 NH2 ARG A 17 -5.442 -4.591 2.828 1.00 0.00 N ATOM 0 H ARG A 17 -0.510 -4.833 6.771 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.305 -2.038 6.548 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.583 -4.195 5.702 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.111 -4.318 7.369 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.811 -2.968 6.541 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.687 -1.722 7.047 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.454 -1.224 4.771 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.750 -1.633 4.717 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.251 -3.591 3.502 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.206 -2.216 4.902 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.276 -3.323 4.035 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.632 -5.033 2.394 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.382 -4.924 2.611 1.00 0.00 H new ATOM 252 N LEU A 18 -1.553 -3.815 9.334 1.00 0.00 N ATOM 253 CA LEU A 18 -1.620 -3.723 10.782 1.00 0.00 C ATOM 254 C LEU A 18 -0.444 -2.887 11.291 1.00 0.00 C ATOM 255 O LEU A 18 0.547 -2.710 10.584 1.00 0.00 O ATOM 256 CB LEU A 18 -1.699 -5.118 11.405 1.00 0.00 C ATOM 257 CG LEU A 18 -0.362 -5.763 11.776 1.00 0.00 C ATOM 258 CD1 LEU A 18 0.732 -5.369 10.781 1.00 0.00 C ATOM 259 CD2 LEU A 18 0.027 -5.428 13.217 1.00 0.00 C ATOM 0 H LEU A 18 -1.541 -4.767 8.967 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.532 -3.211 11.089 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.313 -5.059 12.304 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.217 -5.777 10.708 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.477 -6.845 11.716 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.672 -5.841 11.068 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.450 -5.699 9.781 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.854 -4.286 10.784 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.981 -5.899 13.455 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.118 -4.347 13.328 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.740 -5.799 13.897 1.00 0.00 H new ATOM 271 N PRO A 19 -0.595 -2.384 12.545 1.00 0.00 N ATOM 272 CA PRO A 19 0.443 -1.572 13.156 1.00 0.00 C ATOM 273 C PRO A 19 1.621 -2.438 13.608 1.00 0.00 C ATOM 274 O PRO A 19 1.701 -2.823 14.774 1.00 0.00 O ATOM 275 CB PRO A 19 -0.244 -0.856 14.307 1.00 0.00 C ATOM 276 CG PRO A 19 -1.516 -1.640 14.586 1.00 0.00 C ATOM 277 CD PRO A 19 -1.755 -2.574 13.411 1.00 0.00 C ATOM 0 HA PRO A 19 0.879 -0.854 12.462 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.398 -0.827 15.188 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.472 0.177 14.044 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.419 -2.208 15.511 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -2.361 -0.964 14.714 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.839 -3.610 13.739 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.681 -2.328 12.892 1.00 0.00 H new ATOM 285 N GLY A 20 2.506 -2.717 12.663 1.00 0.00 N ATOM 286 CA GLY A 20 3.676 -3.530 12.949 1.00 0.00 C ATOM 287 C GLY A 20 4.674 -3.481 11.791 1.00 0.00 C ATOM 288 O GLY A 20 5.856 -3.208 11.997 1.00 0.00 O ATOM 0 H GLY A 20 2.437 -2.394 11.698 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.155 -3.176 13.862 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.372 -4.561 13.128 1.00 0.00 H new ATOM 292 N THR A 21 4.163 -3.750 10.599 1.00 0.00 N ATOM 293 CA THR A 21 4.995 -3.740 9.408 1.00 0.00 C ATOM 294 C THR A 21 6.103 -4.789 9.522 1.00 0.00 C ATOM 295 O THR A 21 7.120 -4.554 10.172 1.00 0.00 O ATOM 296 CB THR A 21 5.523 -2.317 9.212 1.00 0.00 C ATOM 297 OG1 THR A 21 4.377 -1.492 9.400 1.00 0.00 O ATOM 298 CG2 THR A 21 5.947 -2.043 7.768 1.00 0.00 C ATOM 0 H THR A 21 3.183 -3.976 10.432 1.00 0.00 H new ATOM 0 HA THR A 21 4.421 -4.014 8.523 1.00 0.00 H new ATOM 0 HB THR A 21 6.371 -2.150 9.877 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.630 -0.551 9.292 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.313 -1.020 7.684 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.738 -2.736 7.483 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.092 -2.177 7.106 1.00 0.00 H new ATOM 306 N SER A 22 5.867 -5.924 8.881 1.00 0.00 N ATOM 307 CA SER A 22 6.832 -7.010 8.902 1.00 0.00 C ATOM 308 C SER A 22 8.201 -6.503 8.443 1.00 0.00 C ATOM 309 O SER A 22 9.161 -6.513 9.212 1.00 0.00 O ATOM 310 CB SER A 22 6.373 -8.172 8.020 1.00 0.00 C ATOM 311 OG SER A 22 7.414 -9.121 7.803 1.00 0.00 O ATOM 0 H SER A 22 5.021 -6.115 8.344 1.00 0.00 H new ATOM 0 HA SER A 22 6.912 -7.376 9.925 1.00 0.00 H new ATOM 0 HB2 SER A 22 5.522 -8.668 8.487 1.00 0.00 H new ATOM 0 HB3 SER A 22 6.029 -7.785 7.061 1.00 0.00 H new ATOM 0 HG SER A 22 7.081 -9.848 7.237 1.00 0.00 H new ATOM 317 N GLU A 23 8.247 -6.072 7.191 1.00 0.00 N ATOM 318 CA GLU A 23 9.482 -5.562 6.620 1.00 0.00 C ATOM 319 C GLU A 23 9.592 -4.054 6.853 1.00 0.00 C ATOM 320 O GLU A 23 10.148 -3.617 7.859 1.00 0.00 O ATOM 321 CB GLU A 23 9.575 -5.894 5.129 1.00 0.00 C ATOM 322 CG GLU A 23 9.957 -7.361 4.917 1.00 0.00 C ATOM 323 CD GLU A 23 11.429 -7.599 5.261 1.00 0.00 C ATOM 324 OE1 GLU A 23 11.733 -8.172 6.317 1.00 0.00 O ATOM 325 OE2 GLU A 23 12.270 -7.167 4.384 1.00 0.00 O ATOM 0 H GLU A 23 7.449 -6.065 6.556 1.00 0.00 H new ATOM 0 HA GLU A 23 10.319 -6.049 7.120 1.00 0.00 H new ATOM 0 HB2 GLU A 23 8.619 -5.690 4.647 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.315 -5.249 4.655 1.00 0.00 H new ATOM 0 HG2 GLU A 23 9.327 -7.998 5.538 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.772 -7.643 3.880 1.00 0.00 H new ATOM 333 N ALA A 24 9.053 -3.300 5.907 1.00 0.00 N ATOM 334 CA ALA A 24 9.084 -1.850 5.997 1.00 0.00 C ATOM 335 C ALA A 24 8.261 -1.255 4.852 1.00 0.00 C ATOM 336 O ALA A 24 7.045 -1.109 4.967 1.00 0.00 O ATOM 337 CB ALA A 24 10.536 -1.368 5.983 1.00 0.00 C ATOM 0 H ALA A 24 8.592 -3.666 5.074 1.00 0.00 H new ATOM 0 HA ALA A 24 8.638 -1.514 6.933 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.559 -0.280 6.050 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.070 -1.796 6.832 1.00 0.00 H new ATOM 0 HB3 ALA A 24 11.015 -1.684 5.057 1.00 0.00 H new ATOM 343 N ILE A 25 8.957 -0.927 3.774 1.00 0.00 N ATOM 344 CA ILE A 25 8.306 -0.350 2.610 1.00 0.00 C ATOM 345 C ILE A 25 7.871 -1.473 1.666 1.00 0.00 C ATOM 346 O ILE A 25 8.598 -1.828 0.740 1.00 0.00 O ATOM 347 CB ILE A 25 9.213 0.690 1.949 1.00 0.00 C ATOM 348 CG1 ILE A 25 9.766 1.672 2.985 1.00 0.00 C ATOM 349 CG2 ILE A 25 8.485 1.408 0.811 1.00 0.00 C ATOM 350 CD1 ILE A 25 8.633 2.360 3.748 1.00 0.00 C ATOM 0 H ILE A 25 9.965 -1.050 3.682 1.00 0.00 H new ATOM 0 HA ILE A 25 7.405 0.188 2.905 1.00 0.00 H new ATOM 0 HB ILE A 25 10.065 0.171 1.510 1.00 0.00 H new ATOM 0 HG12 ILE A 25 10.411 1.142 3.685 1.00 0.00 H new ATOM 0 HG13 ILE A 25 10.382 2.421 2.488 1.00 0.00 H new ATOM 0 HG21 ILE A 25 9.152 2.142 0.358 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.180 0.681 0.058 1.00 0.00 H new ATOM 0 HG23 ILE A 25 7.603 1.913 1.205 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.053 3.052 4.478 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.004 2.909 3.048 1.00 0.00 H new ATOM 0 HD13 ILE A 25 8.033 1.610 4.263 1.00 0.00 H new ATOM 362 N CYS A 26 6.686 -2.002 1.935 1.00 0.00 N ATOM 363 CA CYS A 26 6.144 -3.077 1.121 1.00 0.00 C ATOM 364 C CYS A 26 5.421 -2.457 -0.076 1.00 0.00 C ATOM 365 O CYS A 26 5.092 -3.153 -1.035 1.00 0.00 O ATOM 366 CB CYS A 26 5.225 -3.992 1.933 1.00 0.00 C ATOM 367 SG CYS A 26 5.637 -4.113 3.712 1.00 0.00 S ATOM 0 H CYS A 26 6.086 -1.706 2.705 1.00 0.00 H new ATOM 0 HA CYS A 26 6.956 -3.711 0.764 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.200 -3.633 1.836 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.255 -4.991 1.499 1.00 0.00 H new ATOM 372 N ALA A 27 5.194 -1.155 0.021 1.00 0.00 N ATOM 373 CA ALA A 27 4.515 -0.434 -1.042 1.00 0.00 C ATOM 374 C ALA A 27 5.203 -0.732 -2.376 1.00 0.00 C ATOM 375 O ALA A 27 4.538 -0.990 -3.378 1.00 0.00 O ATOM 376 CB ALA A 27 4.500 1.061 -0.716 1.00 0.00 C ATOM 0 H ALA A 27 5.468 -0.581 0.819 1.00 0.00 H new ATOM 0 HA ALA A 27 3.478 -0.761 -1.125 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.991 1.602 -1.513 1.00 0.00 H new ATOM 0 HB2 ALA A 27 3.975 1.223 0.225 1.00 0.00 H new ATOM 0 HB3 ALA A 27 5.524 1.424 -0.627 1.00 0.00 H new ATOM 382 N THR A 28 6.527 -0.688 -2.345 1.00 0.00 N ATOM 383 CA THR A 28 7.312 -0.951 -3.539 1.00 0.00 C ATOM 384 C THR A 28 7.261 -2.438 -3.894 1.00 0.00 C ATOM 385 O THR A 28 7.223 -2.798 -5.070 1.00 0.00 O ATOM 386 CB THR A 28 8.731 -0.432 -3.295 1.00 0.00 C ATOM 387 OG1 THR A 28 9.021 -0.829 -1.957 1.00 0.00 O ATOM 388 CG2 THR A 28 8.797 1.096 -3.253 1.00 0.00 C ATOM 0 H THR A 28 7.076 -0.474 -1.512 1.00 0.00 H new ATOM 0 HA THR A 28 6.904 -0.429 -4.404 1.00 0.00 H new ATOM 0 HB THR A 28 9.392 -0.802 -4.079 1.00 0.00 H new ATOM 0 HG1 THR A 28 9.924 -0.534 -1.717 1.00 0.00 H new ATOM 0 HG21 THR A 28 9.826 1.411 -3.077 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.451 1.501 -4.204 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.162 1.466 -2.448 1.00 0.00 H new ATOM 396 N TYR A 29 7.262 -3.262 -2.857 1.00 0.00 N ATOM 397 CA TYR A 29 7.217 -4.702 -3.045 1.00 0.00 C ATOM 398 C TYR A 29 5.894 -5.130 -3.683 1.00 0.00 C ATOM 399 O TYR A 29 5.815 -6.187 -4.307 1.00 0.00 O ATOM 400 CB TYR A 29 7.315 -5.313 -1.645 1.00 0.00 C ATOM 401 CG TYR A 29 7.451 -6.837 -1.640 1.00 0.00 C ATOM 402 CD1 TYR A 29 8.678 -7.421 -1.883 1.00 0.00 C ATOM 403 CD2 TYR A 29 6.348 -7.627 -1.393 1.00 0.00 C ATOM 404 CE1 TYR A 29 8.806 -8.855 -1.878 1.00 0.00 C ATOM 405 CE2 TYR A 29 6.476 -9.062 -1.388 1.00 0.00 C ATOM 406 CZ TYR A 29 7.699 -9.605 -1.631 1.00 0.00 C ATOM 407 OH TYR A 29 7.820 -10.959 -1.626 1.00 0.00 O ATOM 0 H TYR A 29 7.293 -2.960 -1.883 1.00 0.00 H new ATOM 0 HA TYR A 29 8.023 -5.029 -3.702 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.173 -4.880 -1.130 1.00 0.00 H new ATOM 0 HB3 TYR A 29 6.428 -5.036 -1.076 1.00 0.00 H new ATOM 0 HD1 TYR A 29 9.542 -6.802 -2.077 1.00 0.00 H new ATOM 0 HD2 TYR A 29 5.388 -7.170 -1.203 1.00 0.00 H new ATOM 0 HE1 TYR A 29 9.760 -9.325 -2.066 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.620 -9.692 -1.196 1.00 0.00 H new ATOM 0 HH TYR A 29 6.949 -11.365 -1.434 1.00 0.00 H new ATOM 417 N THR A 30 4.888 -4.286 -3.505 1.00 0.00 N ATOM 418 CA THR A 30 3.572 -4.564 -4.056 1.00 0.00 C ATOM 419 C THR A 30 3.360 -3.778 -5.352 1.00 0.00 C ATOM 420 O THR A 30 2.266 -3.784 -5.914 1.00 0.00 O ATOM 421 CB THR A 30 2.532 -4.252 -2.978 1.00 0.00 C ATOM 422 OG1 THR A 30 2.989 -3.033 -2.398 1.00 0.00 O ATOM 423 CG2 THR A 30 2.570 -5.252 -1.821 1.00 0.00 C ATOM 0 H THR A 30 4.958 -3.410 -2.987 1.00 0.00 H new ATOM 0 HA THR A 30 3.471 -5.614 -4.330 1.00 0.00 H new ATOM 0 HB THR A 30 1.537 -4.250 -3.423 1.00 0.00 H new ATOM 0 HG1 THR A 30 3.545 -3.231 -1.616 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.813 -4.985 -1.084 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.370 -6.254 -2.200 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.554 -5.230 -1.354 1.00 0.00 H new ATOM 431 N GLY A 31 4.423 -3.118 -5.787 1.00 0.00 N ATOM 432 CA GLY A 31 4.367 -2.329 -7.006 1.00 0.00 C ATOM 433 C GLY A 31 3.399 -1.153 -6.853 1.00 0.00 C ATOM 434 O GLY A 31 2.934 -0.595 -7.845 1.00 0.00 O ATOM 0 H GLY A 31 5.328 -3.113 -5.317 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.362 -1.956 -7.249 1.00 0.00 H new ATOM 0 HA3 GLY A 31 4.051 -2.959 -7.837 1.00 0.00 H new ATOM 438 N CYS A 32 3.126 -0.812 -5.602 1.00 0.00 N ATOM 439 CA CYS A 32 2.222 0.286 -5.307 1.00 0.00 C ATOM 440 C CYS A 32 3.044 1.573 -5.216 1.00 0.00 C ATOM 441 O CYS A 32 4.274 1.531 -5.229 1.00 0.00 O ATOM 442 CB CYS A 32 1.419 0.031 -4.030 1.00 0.00 C ATOM 443 SG CYS A 32 0.446 -1.519 -4.033 1.00 0.00 S ATOM 0 H CYS A 32 3.515 -1.277 -4.782 1.00 0.00 H new ATOM 0 HA CYS A 32 1.487 0.380 -6.107 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.106 0.011 -3.184 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.741 0.869 -3.870 1.00 0.00 H new ATOM 448 N ILE A 33 2.333 2.687 -5.125 1.00 0.00 N ATOM 449 CA ILE A 33 2.981 3.984 -5.031 1.00 0.00 C ATOM 450 C ILE A 33 2.995 4.439 -3.570 1.00 0.00 C ATOM 451 O ILE A 33 2.248 3.914 -2.746 1.00 0.00 O ATOM 452 CB ILE A 33 2.319 4.984 -5.980 1.00 0.00 C ATOM 453 CG1 ILE A 33 0.865 5.241 -5.578 1.00 0.00 C ATOM 454 CG2 ILE A 33 2.439 4.523 -7.434 1.00 0.00 C ATOM 455 CD1 ILE A 33 0.426 6.651 -5.979 1.00 0.00 C ATOM 0 H ILE A 33 1.314 2.718 -5.114 1.00 0.00 H new ATOM 0 HA ILE A 33 4.020 3.914 -5.353 1.00 0.00 H new ATOM 0 HB ILE A 33 2.848 5.933 -5.899 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.217 4.505 -6.054 1.00 0.00 H new ATOM 0 HG13 ILE A 33 0.754 5.114 -4.501 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.960 5.252 -8.088 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.492 4.432 -7.701 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.951 3.555 -7.550 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -0.611 6.808 -5.682 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.061 7.385 -5.482 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.515 6.766 -7.059 1.00 0.00 H new ATOM 467 N ILE A 34 3.853 5.410 -3.294 1.00 0.00 N ATOM 468 CA ILE A 34 3.973 5.941 -1.947 1.00 0.00 C ATOM 469 C ILE A 34 3.191 7.252 -1.848 1.00 0.00 C ATOM 470 O ILE A 34 3.206 8.059 -2.776 1.00 0.00 O ATOM 471 CB ILE A 34 5.445 6.072 -1.552 1.00 0.00 C ATOM 472 CG1 ILE A 34 6.129 4.704 -1.520 1.00 0.00 C ATOM 473 CG2 ILE A 34 5.593 6.818 -0.224 1.00 0.00 C ATOM 474 CD1 ILE A 34 7.642 4.842 -1.697 1.00 0.00 C ATOM 0 H ILE A 34 4.472 5.843 -3.980 1.00 0.00 H new ATOM 0 HA ILE A 34 3.533 5.252 -1.226 1.00 0.00 H new ATOM 0 HB ILE A 34 5.950 6.667 -2.313 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.914 4.208 -0.573 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.723 4.072 -2.310 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.649 6.897 0.033 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.167 7.817 -0.318 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.068 6.272 0.560 1.00 0.00 H new ATOM 0 HD11 ILE A 34 8.103 3.855 -1.670 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.854 5.316 -2.655 1.00 0.00 H new ATOM 0 HD13 ILE A 34 8.048 5.454 -0.892 1.00 0.00 H new ATOM 486 N ILE A 35 2.526 7.424 -0.715 1.00 0.00 N ATOM 487 CA ILE A 35 1.739 8.623 -0.483 1.00 0.00 C ATOM 488 C ILE A 35 1.941 9.090 0.960 1.00 0.00 C ATOM 489 O ILE A 35 2.035 8.271 1.873 1.00 0.00 O ATOM 490 CB ILE A 35 0.274 8.383 -0.852 1.00 0.00 C ATOM 491 CG1 ILE A 35 -0.302 7.202 -0.069 1.00 0.00 C ATOM 492 CG2 ILE A 35 0.112 8.202 -2.363 1.00 0.00 C ATOM 493 CD1 ILE A 35 -1.158 7.686 1.103 1.00 0.00 C ATOM 0 H ILE A 35 2.516 6.752 0.053 1.00 0.00 H new ATOM 0 HA ILE A 35 2.078 9.432 -1.131 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.299 9.267 -0.570 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.905 6.581 -0.732 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.510 6.577 0.303 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.939 8.033 -2.599 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.459 9.099 -2.876 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.700 7.345 -2.692 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.555 6.826 1.643 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.547 8.287 1.777 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.983 8.290 0.726 1.00 0.00 H new ATOM 505 N PRO A 36 2.004 10.438 1.125 1.00 0.00 N ATOM 506 CA PRO A 36 2.193 11.023 2.441 1.00 0.00 C ATOM 507 C PRO A 36 0.906 10.948 3.265 1.00 0.00 C ATOM 508 O PRO A 36 -0.039 10.258 2.885 1.00 0.00 O ATOM 509 CB PRO A 36 2.646 12.450 2.176 1.00 0.00 C ATOM 510 CG PRO A 36 2.249 12.754 0.741 1.00 0.00 C ATOM 511 CD PRO A 36 1.897 11.438 0.066 1.00 0.00 C ATOM 0 HA PRO A 36 2.933 10.488 3.036 1.00 0.00 H new ATOM 0 HB2 PRO A 36 2.171 13.145 2.868 1.00 0.00 H new ATOM 0 HB3 PRO A 36 3.723 12.550 2.313 1.00 0.00 H new ATOM 0 HG2 PRO A 36 1.398 13.435 0.716 1.00 0.00 H new ATOM 0 HG3 PRO A 36 3.067 13.246 0.215 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.891 11.465 -0.353 1.00 0.00 H new ATOM 0 HD3 PRO A 36 2.579 11.219 -0.756 1.00 0.00 H new ATOM 519 N GLY A 37 0.910 11.667 4.378 1.00 0.00 N ATOM 520 CA GLY A 37 -0.245 11.690 5.258 1.00 0.00 C ATOM 521 C GLY A 37 -1.547 11.693 4.454 1.00 0.00 C ATOM 522 O GLY A 37 -2.004 12.745 4.009 1.00 0.00 O ATOM 0 H GLY A 37 1.695 12.238 4.690 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -0.222 10.822 5.917 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -0.204 12.574 5.894 1.00 0.00 H new ATOM 526 N ALA A 38 -2.108 10.503 4.293 1.00 0.00 N ATOM 527 CA ALA A 38 -3.348 10.355 3.550 1.00 0.00 C ATOM 528 C ALA A 38 -3.420 11.431 2.465 1.00 0.00 C ATOM 529 O ALA A 38 -4.208 12.370 2.568 1.00 0.00 O ATOM 530 CB ALA A 38 -4.532 10.421 4.516 1.00 0.00 C ATOM 0 H ALA A 38 -1.727 9.633 4.664 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.385 9.385 3.054 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.462 10.310 3.959 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.449 9.618 5.248 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -4.529 11.382 5.030 1.00 0.00 H new ATOM 536 N THR A 39 -2.585 11.260 1.450 1.00 0.00 N ATOM 537 CA THR A 39 -2.544 12.205 0.347 1.00 0.00 C ATOM 538 C THR A 39 -2.383 11.465 -0.982 1.00 0.00 C ATOM 539 O THR A 39 -1.281 11.389 -1.524 1.00 0.00 O ATOM 540 CB THR A 39 -1.423 13.207 0.625 1.00 0.00 C ATOM 541 OG1 THR A 39 -1.939 14.024 1.673 1.00 0.00 O ATOM 542 CG2 THR A 39 -1.207 14.182 -0.534 1.00 0.00 C ATOM 0 H THR A 39 -1.932 10.481 1.369 1.00 0.00 H new ATOM 0 HA THR A 39 -3.480 12.758 0.264 1.00 0.00 H new ATOM 0 HB THR A 39 -0.497 12.668 0.823 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.729 13.616 2.539 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.400 14.871 -0.284 1.00 0.00 H new ATOM 0 HG22 THR A 39 -0.943 13.625 -1.433 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.123 14.745 -0.711 1.00 0.00 H new ATOM 550 N CYS A 40 -3.497 10.940 -1.470 1.00 0.00 N ATOM 551 CA CYS A 40 -3.493 10.210 -2.726 1.00 0.00 C ATOM 552 C CYS A 40 -4.063 11.122 -3.814 1.00 0.00 C ATOM 553 O CYS A 40 -4.852 12.021 -3.525 1.00 0.00 O ATOM 554 CB CYS A 40 -4.269 8.896 -2.619 1.00 0.00 C ATOM 555 SG CYS A 40 -3.632 7.729 -1.362 1.00 0.00 S ATOM 0 H CYS A 40 -4.409 11.006 -1.018 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.471 9.932 -2.985 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.310 9.123 -2.389 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.257 8.403 -3.591 1.00 0.00 H new ATOM 560 N PRO A 41 -3.631 10.853 -5.075 1.00 0.00 N ATOM 561 CA PRO A 41 -4.090 11.639 -6.208 1.00 0.00 C ATOM 562 C PRO A 41 -5.526 11.271 -6.584 1.00 0.00 C ATOM 563 O PRO A 41 -6.247 12.082 -7.164 1.00 0.00 O ATOM 564 CB PRO A 41 -3.092 11.350 -7.317 1.00 0.00 C ATOM 565 CG PRO A 41 -2.385 10.064 -6.918 1.00 0.00 C ATOM 566 CD PRO A 41 -2.697 9.796 -5.455 1.00 0.00 C ATOM 0 HA PRO A 41 -4.127 12.707 -5.993 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -3.597 11.237 -8.277 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.381 12.169 -7.426 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.723 9.234 -7.539 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.309 10.157 -7.068 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.139 8.809 -5.319 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -1.794 9.828 -4.845 1.00 0.00 H new ATOM 574 N GLY A 42 -5.900 10.048 -6.239 1.00 0.00 N ATOM 575 CA GLY A 42 -7.238 9.563 -6.534 1.00 0.00 C ATOM 576 C GLY A 42 -7.202 8.479 -7.614 1.00 0.00 C ATOM 577 O GLY A 42 -8.171 7.741 -7.790 1.00 0.00 O ATOM 0 H GLY A 42 -5.300 9.378 -5.758 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.692 9.163 -5.627 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -7.864 10.391 -6.866 1.00 0.00 H new ATOM 581 N ASP A 43 -6.076 8.419 -8.309 1.00 0.00 N ATOM 582 CA ASP A 43 -5.902 7.438 -9.367 1.00 0.00 C ATOM 583 C ASP A 43 -5.605 6.071 -8.747 1.00 0.00 C ATOM 584 O ASP A 43 -5.906 5.037 -9.341 1.00 0.00 O ATOM 585 CB ASP A 43 -4.728 7.810 -10.276 1.00 0.00 C ATOM 586 CG ASP A 43 -4.882 9.138 -11.020 1.00 0.00 C ATOM 587 OD1 ASP A 43 -5.044 9.167 -12.249 1.00 0.00 O ATOM 588 OD2 ASP A 43 -4.829 10.190 -10.274 1.00 0.00 O ATOM 0 H ASP A 43 -5.275 9.033 -8.161 1.00 0.00 H new ATOM 0 HA ASP A 43 -6.819 7.411 -9.955 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -3.821 7.851 -9.674 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -4.589 7.015 -11.008 1.00 0.00 H new ATOM 594 N TYR A 44 -5.018 6.112 -7.559 1.00 0.00 N ATOM 595 CA TYR A 44 -4.677 4.889 -6.852 1.00 0.00 C ATOM 596 C TYR A 44 -5.494 4.755 -5.565 1.00 0.00 C ATOM 597 O TYR A 44 -5.189 3.918 -4.717 1.00 0.00 O ATOM 598 CB TYR A 44 -3.195 5.011 -6.490 1.00 0.00 C ATOM 599 CG TYR A 44 -2.257 4.993 -7.699 1.00 0.00 C ATOM 600 CD1 TYR A 44 -1.987 6.162 -8.380 1.00 0.00 C ATOM 601 CD2 TYR A 44 -1.679 3.808 -8.107 1.00 0.00 C ATOM 602 CE1 TYR A 44 -1.104 6.146 -9.517 1.00 0.00 C ATOM 603 CE2 TYR A 44 -0.796 3.791 -9.244 1.00 0.00 C ATOM 604 CZ TYR A 44 -0.552 4.961 -9.893 1.00 0.00 C ATOM 605 OH TYR A 44 0.282 4.945 -10.967 1.00 0.00 O ATOM 0 H TYR A 44 -4.770 6.972 -7.069 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.886 4.016 -7.471 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -3.041 5.938 -5.937 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.926 4.193 -5.822 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -2.438 7.090 -8.060 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -1.889 2.893 -7.573 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.885 7.054 -10.059 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.338 2.870 -9.574 1.00 0.00 H new ATOM 0 HH TYR A 44 0.602 4.031 -11.119 1.00 0.00 H new ATOM 615 N ALA A 45 -6.516 5.591 -5.460 1.00 0.00 N ATOM 616 CA ALA A 45 -7.379 5.576 -4.291 1.00 0.00 C ATOM 617 C ALA A 45 -8.498 4.554 -4.502 1.00 0.00 C ATOM 618 O ALA A 45 -9.648 4.926 -4.727 1.00 0.00 O ATOM 619 CB ALA A 45 -7.917 6.985 -4.036 1.00 0.00 C ATOM 0 H ALA A 45 -6.766 6.284 -6.166 1.00 0.00 H new ATOM 0 HA ALA A 45 -6.820 5.275 -3.405 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.564 6.974 -3.159 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -7.084 7.667 -3.864 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -8.486 7.320 -4.903 1.00 0.00 H new ATOM 625 N ASN A 46 -8.120 3.287 -4.422 1.00 0.00 N ATOM 626 CA ASN A 46 -9.077 2.208 -4.601 1.00 0.00 C ATOM 627 C ASN A 46 -9.498 1.672 -3.231 1.00 0.00 C ATOM 628 O ASN A 46 -9.945 0.532 -3.117 1.00 0.00 O ATOM 629 CB ASN A 46 -8.463 1.052 -5.393 1.00 0.00 C ATOM 630 CG ASN A 46 -7.263 0.457 -4.652 1.00 0.00 C ATOM 631 OD1 ASN A 46 -6.860 0.920 -3.598 1.00 0.00 O ATOM 632 ND2 ASN A 46 -6.718 -0.592 -5.261 1.00 0.00 N ATOM 0 H ASN A 46 -7.164 2.983 -4.236 1.00 0.00 H new ATOM 0 HA ASN A 46 -9.933 2.604 -5.147 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -9.214 0.279 -5.557 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -8.150 1.405 -6.375 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -5.912 -1.060 -4.847 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -7.106 -0.928 -6.142 1.00 0.00 H new