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+ -104:sc= -1.81 (180deg=-6.03!) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0572 USER MOD Single : A 2 THR OG1 : rot 175:sc= 1.04 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 30:sc= 1.12 USER MOD Single : A 12 ASN : amide:sc= 0.798 K(o=0.8,f=-0.18) USER MOD Single : A 14 ASN : amide:sc= -0.255 K(o=-0.25,f=-1.6) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0217 USER MOD Single : A 22 SER OG : rot 90:sc= 0.845 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -161:sc= 1.15 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.267 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.9 K(o=-0.9,f=-7.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.454 7.105 1.349 1.00 0.00 N ATOM 2 CA THR A 1 -2.001 7.105 1.349 1.00 0.00 C ATOM 3 C THR A 1 -1.468 5.830 2.006 1.00 0.00 C ATOM 4 O THR A 1 -1.492 5.701 3.229 1.00 0.00 O ATOM 5 CB THR A 1 -1.528 8.386 2.038 1.00 0.00 C ATOM 6 OG1 THR A 1 -2.165 9.429 1.304 1.00 0.00 O ATOM 7 CG2 THR A 1 -0.034 8.645 1.832 1.00 0.00 C ATOM 0 H1 THR A 1 -3.801 6.880 0.395 1.00 0.00 H new ATOM 0 H2 THR A 1 -3.801 6.391 2.021 1.00 0.00 H new ATOM 0 H3 THR A 1 -3.801 8.044 1.631 1.00 0.00 H new ATOM 0 HA THR A 1 -1.606 7.100 0.333 1.00 0.00 H new ATOM 0 HB THR A 1 -1.742 8.325 3.105 1.00 0.00 H new ATOM 0 HG1 THR A 1 -1.915 10.297 1.685 1.00 0.00 H new ATOM 0 HG21 THR A 1 0.249 9.566 2.341 1.00 0.00 H new ATOM 0 HG22 THR A 1 0.539 7.813 2.241 1.00 0.00 H new ATOM 0 HG23 THR A 1 0.175 8.741 0.767 1.00 0.00 H new ATOM 15 N THR A 2 -0.999 4.920 1.165 1.00 0.00 N ATOM 16 CA THR A 2 -0.461 3.660 1.648 1.00 0.00 C ATOM 17 C THR A 2 1.068 3.710 1.678 1.00 0.00 C ATOM 18 O THR A 2 1.692 4.288 0.789 1.00 0.00 O ATOM 19 CB THR A 2 -1.015 2.540 0.766 1.00 0.00 C ATOM 20 OG1 THR A 2 -2.429 2.675 0.881 1.00 0.00 O ATOM 21 CG2 THR A 2 -0.726 1.149 1.336 1.00 0.00 C ATOM 0 H THR A 2 -0.981 5.031 0.151 1.00 0.00 H new ATOM 0 HA THR A 2 -0.769 3.466 2.675 1.00 0.00 H new ATOM 0 HB THR A 2 -0.587 2.619 -0.233 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.868 2.046 0.272 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.140 0.390 0.672 1.00 0.00 H new ATOM 0 HG22 THR A 2 0.351 1.007 1.421 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.183 1.057 2.321 1.00 0.00 H new ATOM 29 N CYS A 3 1.628 3.097 2.710 1.00 0.00 N ATOM 30 CA CYS A 3 3.072 3.064 2.868 1.00 0.00 C ATOM 31 C CYS A 3 3.541 1.616 2.703 1.00 0.00 C ATOM 32 O CYS A 3 2.812 0.683 3.035 1.00 0.00 O ATOM 33 CB CYS A 3 3.509 3.655 4.210 1.00 0.00 C ATOM 34 SG CYS A 3 3.348 5.474 4.335 1.00 0.00 S ATOM 0 H CYS A 3 1.108 2.619 3.446 1.00 0.00 H new ATOM 0 HA CYS A 3 3.537 3.686 2.103 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.918 3.196 5.003 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.549 3.383 4.390 1.00 0.00 H new ATOM 39 N CYS A 4 4.754 1.476 2.191 1.00 0.00 N ATOM 40 CA CYS A 4 5.329 0.158 1.978 1.00 0.00 C ATOM 41 C CYS A 4 6.808 0.211 2.362 1.00 0.00 C ATOM 42 O CYS A 4 7.383 1.291 2.485 1.00 0.00 O ATOM 43 CB CYS A 4 5.130 -0.320 0.538 1.00 0.00 C ATOM 44 SG CYS A 4 4.125 -1.839 0.365 1.00 0.00 S ATOM 0 H CYS A 4 5.355 2.253 1.917 1.00 0.00 H new ATOM 0 HA CYS A 4 4.817 -0.570 2.607 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.657 0.479 -0.033 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.108 -0.495 0.090 1.00 0.00 H new ATOM 49 N PRO A 5 7.398 -1.001 2.547 1.00 0.00 N ATOM 50 CA PRO A 5 8.800 -1.103 2.915 1.00 0.00 C ATOM 51 C PRO A 5 9.704 -0.806 1.717 1.00 0.00 C ATOM 52 O PRO A 5 10.878 -0.480 1.887 1.00 0.00 O ATOM 53 CB PRO A 5 8.965 -2.516 3.449 1.00 0.00 C ATOM 54 CG PRO A 5 7.769 -3.299 2.931 1.00 0.00 C ATOM 55 CD PRO A 5 6.748 -2.301 2.411 1.00 0.00 C ATOM 0 HA PRO A 5 9.092 -0.371 3.668 1.00 0.00 H new ATOM 0 HB2 PRO A 5 9.900 -2.957 3.104 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.993 -2.521 4.539 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.074 -3.981 2.138 1.00 0.00 H new ATOM 0 HG3 PRO A 5 7.338 -3.907 3.726 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.487 -2.506 1.373 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.824 -2.344 2.987 1.00 0.00 H new ATOM 63 N SER A 6 9.123 -0.931 0.533 1.00 0.00 N ATOM 64 CA SER A 6 9.862 -0.680 -0.693 1.00 0.00 C ATOM 65 C SER A 6 8.962 0.018 -1.714 1.00 0.00 C ATOM 66 O SER A 6 7.768 -0.268 -1.791 1.00 0.00 O ATOM 67 CB SER A 6 10.417 -1.981 -1.277 1.00 0.00 C ATOM 68 OG SER A 6 11.222 -2.688 -0.337 1.00 0.00 O ATOM 0 H SER A 6 8.149 -1.203 0.396 1.00 0.00 H new ATOM 0 HA SER A 6 10.704 -0.030 -0.457 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.591 -2.616 -1.597 1.00 0.00 H new ATOM 0 HB3 SER A 6 11.009 -1.757 -2.164 1.00 0.00 H new ATOM 0 HG SER A 6 11.556 -3.513 -0.747 1.00 0.00 H new ATOM 74 N ILE A 7 9.568 0.920 -2.471 1.00 0.00 N ATOM 75 CA ILE A 7 8.836 1.662 -3.483 1.00 0.00 C ATOM 76 C ILE A 7 8.262 0.684 -4.510 1.00 0.00 C ATOM 77 O ILE A 7 7.228 0.953 -5.120 1.00 0.00 O ATOM 78 CB ILE A 7 9.721 2.748 -4.097 1.00 0.00 C ATOM 79 CG1 ILE A 7 10.871 2.132 -4.896 1.00 0.00 C ATOM 80 CG2 ILE A 7 10.223 3.717 -3.024 1.00 0.00 C ATOM 81 CD1 ILE A 7 11.701 3.216 -5.587 1.00 0.00 C ATOM 0 H ILE A 7 10.559 1.154 -2.404 1.00 0.00 H new ATOM 0 HA ILE A 7 7.992 2.187 -3.034 1.00 0.00 H new ATOM 0 HB ILE A 7 9.117 3.326 -4.796 1.00 0.00 H new ATOM 0 HG12 ILE A 7 11.509 1.549 -4.232 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.473 1.443 -5.641 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.850 4.479 -3.487 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.372 4.193 -2.537 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.805 3.169 -2.283 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.512 2.751 -6.148 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.066 3.782 -6.269 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.118 3.889 -4.837 1.00 0.00 H new ATOM 93 N VAL A 8 8.958 -0.432 -4.670 1.00 0.00 N ATOM 94 CA VAL A 8 8.531 -1.452 -5.613 1.00 0.00 C ATOM 95 C VAL A 8 7.196 -2.041 -5.151 1.00 0.00 C ATOM 96 O VAL A 8 6.247 -2.123 -5.929 1.00 0.00 O ATOM 97 CB VAL A 8 9.626 -2.508 -5.774 1.00 0.00 C ATOM 98 CG1 VAL A 8 9.120 -3.704 -6.582 1.00 0.00 C ATOM 99 CG2 VAL A 8 10.879 -1.905 -6.413 1.00 0.00 C ATOM 0 H VAL A 8 9.815 -0.652 -4.162 1.00 0.00 H new ATOM 0 HA VAL A 8 8.371 -1.017 -6.599 1.00 0.00 H new ATOM 0 HB VAL A 8 9.895 -2.866 -4.780 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.918 -4.440 -6.682 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.271 -4.157 -6.069 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.810 -3.369 -7.572 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.642 -2.677 -6.516 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.630 -1.507 -7.397 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.259 -1.101 -5.782 1.00 0.00 H new ATOM 109 N ALA A 9 7.167 -2.436 -3.886 1.00 0.00 N ATOM 110 CA ALA A 9 5.964 -3.015 -3.311 1.00 0.00 C ATOM 111 C ALA A 9 4.849 -1.967 -3.311 1.00 0.00 C ATOM 112 O ALA A 9 3.671 -2.310 -3.394 1.00 0.00 O ATOM 113 CB ALA A 9 6.272 -3.539 -1.907 1.00 0.00 C ATOM 0 H ALA A 9 7.956 -2.367 -3.244 1.00 0.00 H new ATOM 0 HA ALA A 9 5.621 -3.861 -3.907 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.371 -3.973 -1.475 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.050 -4.300 -1.965 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.616 -2.717 -1.279 1.00 0.00 H new ATOM 119 N ARG A 10 5.260 -0.711 -3.217 1.00 0.00 N ATOM 120 CA ARG A 10 4.310 0.388 -3.205 1.00 0.00 C ATOM 121 C ARG A 10 3.668 0.550 -4.584 1.00 0.00 C ATOM 122 O ARG A 10 2.469 0.804 -4.688 1.00 0.00 O ATOM 123 CB ARG A 10 4.992 1.700 -2.810 1.00 0.00 C ATOM 124 CG ARG A 10 3.982 2.686 -2.218 1.00 0.00 C ATOM 125 CD ARG A 10 4.658 4.007 -1.847 1.00 0.00 C ATOM 126 NE ARG A 10 3.860 4.712 -0.819 1.00 0.00 N ATOM 127 CZ ARG A 10 4.295 5.777 -0.130 1.00 0.00 C ATOM 128 NH1 ARG A 10 5.467 6.345 -0.445 1.00 0.00 N ATOM 129 NH2 ARG A 10 3.557 6.272 0.872 1.00 0.00 N ATOM 0 H ARG A 10 6.238 -0.430 -3.148 1.00 0.00 H new ATOM 0 HA ARG A 10 3.541 0.154 -2.468 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.780 1.500 -2.083 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.469 2.143 -3.684 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.184 2.871 -2.938 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.518 2.250 -1.333 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.664 3.818 -1.472 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.761 4.634 -2.733 1.00 0.00 H new ATOM 0 HE ARG A 10 2.921 4.366 -0.622 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.028 5.967 -1.209 1.00 0.00 H new ATOM 0 HH12 ARG A 10 5.798 7.155 0.079 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.665 5.839 1.111 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.887 7.082 1.397 1.00 0.00 H new ATOM 143 N SER A 11 4.495 0.396 -5.608 1.00 0.00 N ATOM 144 CA SER A 11 4.022 0.522 -6.976 1.00 0.00 C ATOM 145 C SER A 11 3.162 -0.688 -7.346 1.00 0.00 C ATOM 146 O SER A 11 2.304 -0.599 -8.223 1.00 0.00 O ATOM 147 CB SER A 11 5.193 0.660 -7.952 1.00 0.00 C ATOM 148 OG SER A 11 6.298 -0.159 -7.580 1.00 0.00 O ATOM 0 H SER A 11 5.489 0.185 -5.518 1.00 0.00 H new ATOM 0 HA SER A 11 3.416 1.425 -7.047 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.863 0.389 -8.955 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.511 1.702 -7.991 1.00 0.00 H new ATOM 0 HG SER A 11 5.971 -0.959 -7.117 1.00 0.00 H new ATOM 154 N ASN A 12 3.422 -1.791 -6.659 1.00 0.00 N ATOM 155 CA ASN A 12 2.682 -3.017 -6.905 1.00 0.00 C ATOM 156 C ASN A 12 1.268 -2.877 -6.337 1.00 0.00 C ATOM 157 O ASN A 12 0.374 -3.643 -6.693 1.00 0.00 O ATOM 158 CB ASN A 12 3.351 -4.210 -6.220 1.00 0.00 C ATOM 159 CG ASN A 12 4.371 -4.874 -7.147 1.00 0.00 C ATOM 160 OD1 ASN A 12 4.263 -6.037 -7.499 1.00 0.00 O ATOM 161 ND2 ASN A 12 5.364 -4.073 -7.521 1.00 0.00 N ATOM 0 H ASN A 12 4.135 -1.861 -5.932 1.00 0.00 H new ATOM 0 HA ASN A 12 2.657 -3.186 -7.981 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.846 -3.879 -5.307 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.594 -4.937 -5.927 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.096 -4.423 -8.140 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.394 -3.109 -7.189 1.00 0.00 H new ATOM 168 N PHE A 13 1.111 -1.894 -5.462 1.00 0.00 N ATOM 169 CA PHE A 13 -0.179 -1.644 -4.842 1.00 0.00 C ATOM 170 C PHE A 13 -1.004 -0.658 -5.671 1.00 0.00 C ATOM 171 O PHE A 13 -2.135 -0.334 -5.311 1.00 0.00 O ATOM 172 CB PHE A 13 0.098 -1.030 -3.468 1.00 0.00 C ATOM 173 CG PHE A 13 -1.125 -0.985 -2.549 1.00 0.00 C ATOM 174 CD1 PHE A 13 -1.501 -2.096 -1.862 1.00 0.00 C ATOM 175 CD2 PHE A 13 -1.836 0.167 -2.421 1.00 0.00 C ATOM 176 CE1 PHE A 13 -2.636 -2.054 -1.009 1.00 0.00 C ATOM 177 CE2 PHE A 13 -2.971 0.210 -1.568 1.00 0.00 C ATOM 178 CZ PHE A 13 -3.347 -0.902 -0.880 1.00 0.00 C ATOM 0 H PHE A 13 1.855 -1.262 -5.168 1.00 0.00 H new ATOM 0 HA PHE A 13 -0.743 -2.574 -4.767 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.887 -1.601 -2.978 1.00 0.00 H new ATOM 0 HB3 PHE A 13 0.475 -0.016 -3.604 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.937 -3.011 -1.965 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.538 1.049 -2.968 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.934 -2.937 -0.463 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.535 1.125 -1.466 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.210 -0.870 -0.232 1.00 0.00 H new ATOM 188 N ASN A 14 -0.407 -0.210 -6.765 1.00 0.00 N ATOM 189 CA ASN A 14 -1.074 0.732 -7.649 1.00 0.00 C ATOM 190 C ASN A 14 -2.307 0.066 -8.261 1.00 0.00 C ATOM 191 O ASN A 14 -3.291 0.737 -8.569 1.00 0.00 O ATOM 192 CB ASN A 14 -0.152 1.161 -8.792 1.00 0.00 C ATOM 193 CG ASN A 14 0.978 2.056 -8.279 1.00 0.00 C ATOM 194 OD1 ASN A 14 1.012 2.459 -7.128 1.00 0.00 O ATOM 195 ND2 ASN A 14 1.899 2.343 -9.195 1.00 0.00 N ATOM 0 H ASN A 14 0.531 -0.481 -7.060 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.352 1.607 -7.061 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.269 0.279 -9.275 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.728 1.694 -9.548 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.694 2.933 -8.951 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.810 1.973 -10.141 1.00 0.00 H new ATOM 202 N VAL A 15 -2.215 -1.246 -8.418 1.00 0.00 N ATOM 203 CA VAL A 15 -3.312 -2.011 -8.987 1.00 0.00 C ATOM 204 C VAL A 15 -4.448 -2.103 -7.966 1.00 0.00 C ATOM 205 O VAL A 15 -5.594 -2.360 -8.330 1.00 0.00 O ATOM 206 CB VAL A 15 -2.811 -3.380 -9.449 1.00 0.00 C ATOM 207 CG1 VAL A 15 -1.574 -3.240 -10.339 1.00 0.00 C ATOM 208 CG2 VAL A 15 -2.525 -4.292 -8.254 1.00 0.00 C ATOM 0 H VAL A 15 -1.398 -1.799 -8.161 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.709 -1.510 -9.870 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.600 -3.842 -10.042 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.238 -4.228 -10.654 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.823 -2.645 -11.217 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.778 -2.747 -9.781 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.170 -5.259 -8.611 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.762 -3.836 -7.623 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.439 -4.432 -7.676 1.00 0.00 H new ATOM 218 N CYS A 16 -4.089 -1.889 -6.709 1.00 0.00 N ATOM 219 CA CYS A 16 -5.064 -1.945 -5.633 1.00 0.00 C ATOM 220 C CYS A 16 -5.780 -0.594 -5.563 1.00 0.00 C ATOM 221 O CYS A 16 -6.981 -0.537 -5.302 1.00 0.00 O ATOM 222 CB CYS A 16 -4.414 -2.316 -4.299 1.00 0.00 C ATOM 223 SG CYS A 16 -5.416 -3.417 -3.236 1.00 0.00 S ATOM 0 H CYS A 16 -3.137 -1.677 -6.411 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.791 -2.731 -5.838 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.458 -2.799 -4.499 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.199 -1.400 -3.749 1.00 0.00 H new ATOM 228 N ARG A 17 -5.013 0.459 -5.800 1.00 0.00 N ATOM 229 CA ARG A 17 -5.559 1.805 -5.768 1.00 0.00 C ATOM 230 C ARG A 17 -6.431 2.055 -7.000 1.00 0.00 C ATOM 231 O ARG A 17 -7.535 2.586 -6.887 1.00 0.00 O ATOM 232 CB ARG A 17 -4.444 2.851 -5.720 1.00 0.00 C ATOM 233 CG ARG A 17 -3.844 2.950 -4.316 1.00 0.00 C ATOM 234 CD ARG A 17 -4.643 3.923 -3.446 1.00 0.00 C ATOM 235 NE ARG A 17 -4.075 3.964 -2.080 1.00 0.00 N ATOM 236 CZ ARG A 17 -4.566 4.713 -1.084 1.00 0.00 C ATOM 237 NH1 ARG A 17 -5.585 5.553 -1.317 1.00 0.00 N ATOM 238 NH2 ARG A 17 -4.040 4.624 0.145 1.00 0.00 N ATOM 0 H ARG A 17 -4.017 0.408 -6.015 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.165 1.895 -4.866 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.664 2.589 -6.435 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.838 3.822 -6.020 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.834 1.964 -3.851 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.808 3.282 -4.382 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.622 4.919 -3.887 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.687 3.614 -3.405 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.258 3.385 -1.885 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.986 5.621 -2.252 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.959 6.124 -0.559 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.265 3.985 0.323 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.415 5.195 0.903 1.00 0.00 H new ATOM 252 N LEU A 18 -5.902 1.660 -8.149 1.00 0.00 N ATOM 253 CA LEU A 18 -6.618 1.834 -9.401 1.00 0.00 C ATOM 254 C LEU A 18 -7.704 0.762 -9.517 1.00 0.00 C ATOM 255 O LEU A 18 -7.638 -0.267 -8.846 1.00 0.00 O ATOM 256 CB LEU A 18 -5.642 1.850 -10.579 1.00 0.00 C ATOM 257 CG LEU A 18 -5.061 3.216 -10.950 1.00 0.00 C ATOM 258 CD1 LEU A 18 -4.224 3.785 -9.803 1.00 0.00 C ATOM 259 CD2 LEU A 18 -4.266 3.137 -12.255 1.00 0.00 C ATOM 0 H LEU A 18 -4.986 1.220 -8.239 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.121 2.801 -9.420 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.816 1.176 -10.350 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.152 1.445 -11.453 1.00 0.00 H new ATOM 0 HG LEU A 18 -5.888 3.905 -11.118 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.823 4.756 -10.092 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.850 3.900 -8.918 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.402 3.105 -9.580 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.864 4.121 -12.496 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.446 2.428 -12.139 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.921 2.805 -13.061 1.00 0.00 H new ATOM 271 N PRO A 19 -8.702 1.047 -10.395 1.00 0.00 N ATOM 272 CA PRO A 19 -9.800 0.119 -10.606 1.00 0.00 C ATOM 273 C PRO A 19 -9.353 -1.077 -11.450 1.00 0.00 C ATOM 274 O PRO A 19 -10.134 -1.994 -11.697 1.00 0.00 O ATOM 275 CB PRO A 19 -10.889 0.943 -11.274 1.00 0.00 C ATOM 276 CG PRO A 19 -10.195 2.176 -11.832 1.00 0.00 C ATOM 277 CD PRO A 19 -8.812 2.255 -11.206 1.00 0.00 C ATOM 0 HA PRO A 19 -10.164 -0.320 -9.677 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -11.376 0.376 -12.067 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -11.663 1.221 -10.559 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -10.120 2.113 -12.918 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.769 3.074 -11.604 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -8.034 2.292 -11.968 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.704 3.152 -10.596 1.00 0.00 H new ATOM 285 N GLY A 20 -8.097 -1.027 -11.869 1.00 0.00 N ATOM 286 CA GLY A 20 -7.536 -2.095 -12.680 1.00 0.00 C ATOM 287 C GLY A 20 -7.801 -3.462 -12.046 1.00 0.00 C ATOM 288 O GLY A 20 -8.136 -4.418 -12.743 1.00 0.00 O ATOM 0 H GLY A 20 -7.452 -0.264 -11.662 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.970 -2.064 -13.680 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -6.462 -1.945 -12.793 1.00 0.00 H new ATOM 292 N THR A 21 -7.642 -3.511 -10.732 1.00 0.00 N ATOM 293 CA THR A 21 -7.861 -4.745 -9.997 1.00 0.00 C ATOM 294 C THR A 21 -8.681 -4.475 -8.733 1.00 0.00 C ATOM 295 O THR A 21 -9.875 -4.764 -8.690 1.00 0.00 O ATOM 296 CB THR A 21 -6.496 -5.374 -9.712 1.00 0.00 C ATOM 297 OG1 THR A 21 -5.967 -5.656 -11.005 1.00 0.00 O ATOM 298 CG2 THR A 21 -6.611 -6.748 -9.049 1.00 0.00 C ATOM 0 H THR A 21 -7.364 -2.716 -10.157 1.00 0.00 H new ATOM 0 HA THR A 21 -8.447 -5.455 -10.581 1.00 0.00 H new ATOM 0 HB THR A 21 -5.917 -4.709 -9.071 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.081 -6.065 -10.914 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.614 -7.150 -8.869 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.140 -6.651 -8.101 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.161 -7.423 -9.704 1.00 0.00 H new ATOM 306 N SER A 22 -8.006 -3.923 -7.735 1.00 0.00 N ATOM 307 CA SER A 22 -8.657 -3.611 -6.474 1.00 0.00 C ATOM 308 C SER A 22 -9.702 -4.679 -6.147 1.00 0.00 C ATOM 309 O SER A 22 -10.887 -4.374 -6.019 1.00 0.00 O ATOM 310 CB SER A 22 -9.308 -2.227 -6.518 1.00 0.00 C ATOM 311 OG SER A 22 -9.516 -1.693 -5.214 1.00 0.00 O ATOM 0 H SER A 22 -7.015 -3.684 -7.774 1.00 0.00 H new ATOM 0 HA SER A 22 -7.899 -3.601 -5.691 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.677 -1.548 -7.091 1.00 0.00 H new ATOM 0 HB3 SER A 22 -10.263 -2.292 -7.040 1.00 0.00 H new ATOM 0 HG SER A 22 -8.730 -1.173 -4.944 1.00 0.00 H new ATOM 317 N GLU A 23 -9.225 -5.908 -6.019 1.00 0.00 N ATOM 318 CA GLU A 23 -10.104 -7.023 -5.708 1.00 0.00 C ATOM 319 C GLU A 23 -10.290 -7.146 -4.195 1.00 0.00 C ATOM 320 O GLU A 23 -11.414 -7.273 -3.712 1.00 0.00 O ATOM 321 CB GLU A 23 -9.567 -8.327 -6.303 1.00 0.00 C ATOM 322 CG GLU A 23 -9.776 -8.365 -7.818 1.00 0.00 C ATOM 323 CD GLU A 23 -9.092 -9.587 -8.435 1.00 0.00 C ATOM 324 OE1 GLU A 23 -8.515 -10.408 -7.706 1.00 0.00 O ATOM 325 OE2 GLU A 23 -9.176 -9.669 -9.719 1.00 0.00 O ATOM 0 H GLU A 23 -8.241 -6.157 -6.125 1.00 0.00 H new ATOM 0 HA GLU A 23 -11.077 -6.830 -6.159 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -8.505 -8.424 -6.076 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -10.071 -9.176 -5.841 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -10.843 -8.389 -8.041 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -9.377 -7.455 -8.267 1.00 0.00 H new ATOM 333 N ALA A 24 -9.170 -7.105 -3.488 1.00 0.00 N ATOM 334 CA ALA A 24 -9.196 -7.210 -2.039 1.00 0.00 C ATOM 335 C ALA A 24 -7.959 -6.521 -1.460 1.00 0.00 C ATOM 336 O ALA A 24 -7.309 -5.729 -2.141 1.00 0.00 O ATOM 337 CB ALA A 24 -9.285 -8.683 -1.635 1.00 0.00 C ATOM 0 H ALA A 24 -8.239 -7.001 -3.892 1.00 0.00 H new ATOM 0 HA ALA A 24 -10.074 -6.707 -1.634 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.304 -8.762 -0.548 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.195 -9.119 -2.047 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.419 -9.219 -2.022 1.00 0.00 H new ATOM 343 N ILE A 25 -7.671 -6.847 -0.208 1.00 0.00 N ATOM 344 CA ILE A 25 -6.523 -6.269 0.470 1.00 0.00 C ATOM 345 C ILE A 25 -5.238 -6.784 -0.181 1.00 0.00 C ATOM 346 O ILE A 25 -4.849 -7.932 0.027 1.00 0.00 O ATOM 347 CB ILE A 25 -6.599 -6.537 1.975 1.00 0.00 C ATOM 348 CG1 ILE A 25 -7.857 -5.910 2.580 1.00 0.00 C ATOM 349 CG2 ILE A 25 -5.327 -6.065 2.681 1.00 0.00 C ATOM 350 CD1 ILE A 25 -8.301 -6.670 3.832 1.00 0.00 C ATOM 0 H ILE A 25 -8.213 -7.504 0.354 1.00 0.00 H new ATOM 0 HA ILE A 25 -6.523 -5.184 0.361 1.00 0.00 H new ATOM 0 HB ILE A 25 -6.670 -7.614 2.127 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -7.663 -4.868 2.833 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -8.660 -5.915 1.843 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -5.407 -6.267 3.749 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -4.467 -6.597 2.275 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.199 -4.994 2.523 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -9.197 -6.204 4.242 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -8.518 -7.706 3.571 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -7.505 -6.642 4.576 1.00 0.00 H new ATOM 362 N CYS A 26 -4.615 -5.910 -0.958 1.00 0.00 N ATOM 363 CA CYS A 26 -3.382 -6.262 -1.642 1.00 0.00 C ATOM 364 C CYS A 26 -2.208 -5.911 -0.726 1.00 0.00 C ATOM 365 O CYS A 26 -1.052 -6.140 -1.078 1.00 0.00 O ATOM 366 CB CYS A 26 -3.272 -5.570 -3.002 1.00 0.00 C ATOM 367 SG CYS A 26 -4.867 -5.305 -3.859 1.00 0.00 S ATOM 0 H CYS A 26 -4.941 -4.959 -1.129 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.371 -7.332 -1.851 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.785 -4.605 -2.864 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.624 -6.165 -3.646 1.00 0.00 H new ATOM 372 N ALA A 27 -2.545 -5.361 0.431 1.00 0.00 N ATOM 373 CA ALA A 27 -1.533 -4.976 1.400 1.00 0.00 C ATOM 374 C ALA A 27 -0.851 -6.232 1.946 1.00 0.00 C ATOM 375 O ALA A 27 0.300 -6.181 2.376 1.00 0.00 O ATOM 376 CB ALA A 27 -2.177 -4.136 2.505 1.00 0.00 C ATOM 0 H ALA A 27 -3.505 -5.173 0.719 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.765 -4.362 0.929 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.418 -3.847 3.232 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.621 -3.241 2.070 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.951 -4.721 3.002 1.00 0.00 H new ATOM 382 N THR A 28 -1.591 -7.331 1.910 1.00 0.00 N ATOM 383 CA THR A 28 -1.072 -8.598 2.395 1.00 0.00 C ATOM 384 C THR A 28 -0.340 -9.339 1.274 1.00 0.00 C ATOM 385 O THR A 28 0.414 -10.276 1.533 1.00 0.00 O ATOM 386 CB THR A 28 -2.238 -9.391 2.987 1.00 0.00 C ATOM 387 OG1 THR A 28 -2.843 -8.486 3.906 1.00 0.00 O ATOM 388 CG2 THR A 28 -1.771 -10.555 3.863 1.00 0.00 C ATOM 0 H THR A 28 -2.546 -7.370 1.552 1.00 0.00 H new ATOM 0 HA THR A 28 -0.331 -8.447 3.180 1.00 0.00 H new ATOM 0 HB THR A 28 -2.863 -9.773 2.180 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.611 -8.919 4.335 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.638 -11.084 4.258 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.168 -11.240 3.267 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.173 -10.171 4.690 1.00 0.00 H new ATOM 396 N TYR A 29 -0.588 -8.892 0.052 1.00 0.00 N ATOM 397 CA TYR A 29 0.038 -9.501 -1.109 1.00 0.00 C ATOM 398 C TYR A 29 1.368 -8.819 -1.436 1.00 0.00 C ATOM 399 O TYR A 29 2.302 -9.465 -1.909 1.00 0.00 O ATOM 400 CB TYR A 29 -0.931 -9.284 -2.273 1.00 0.00 C ATOM 401 CG TYR A 29 -2.114 -10.255 -2.287 1.00 0.00 C ATOM 402 CD1 TYR A 29 -3.073 -10.188 -1.297 1.00 0.00 C ATOM 403 CD2 TYR A 29 -2.220 -11.198 -3.289 1.00 0.00 C ATOM 404 CE1 TYR A 29 -4.186 -11.102 -1.311 1.00 0.00 C ATOM 405 CE2 TYR A 29 -3.333 -12.112 -3.302 1.00 0.00 C ATOM 406 CZ TYR A 29 -4.261 -12.019 -2.312 1.00 0.00 C ATOM 407 OH TYR A 29 -5.312 -12.882 -2.324 1.00 0.00 O ATOM 0 H TYR A 29 -1.214 -8.115 -0.159 1.00 0.00 H new ATOM 0 HA TYR A 29 0.242 -10.556 -0.925 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -1.312 -8.264 -2.230 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.384 -9.380 -3.211 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.989 -9.451 -0.512 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.469 -11.251 -4.063 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.944 -11.060 -0.543 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.429 -12.855 -4.080 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.236 -13.480 -3.097 1.00 0.00 H new ATOM 417 N THR A 30 1.413 -7.521 -1.170 1.00 0.00 N ATOM 418 CA THR A 30 2.613 -6.745 -1.430 1.00 0.00 C ATOM 419 C THR A 30 3.404 -6.538 -0.137 1.00 0.00 C ATOM 420 O THR A 30 4.631 -6.452 -0.163 1.00 0.00 O ATOM 421 CB THR A 30 2.193 -5.436 -2.101 1.00 0.00 C ATOM 422 OG1 THR A 30 3.402 -4.930 -2.661 1.00 0.00 O ATOM 423 CG2 THR A 30 1.775 -4.367 -1.090 1.00 0.00 C ATOM 0 H THR A 30 0.637 -6.988 -0.777 1.00 0.00 H new ATOM 0 HA THR A 30 3.287 -7.272 -2.106 1.00 0.00 H new ATOM 0 HB THR A 30 1.368 -5.628 -2.787 1.00 0.00 H new ATOM 0 HG1 THR A 30 3.303 -3.972 -2.841 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.487 -3.459 -1.619 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.930 -4.730 -0.505 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.610 -4.149 -0.424 1.00 0.00 H new ATOM 431 N GLY A 31 2.670 -6.465 0.963 1.00 0.00 N ATOM 432 CA GLY A 31 3.288 -6.270 2.264 1.00 0.00 C ATOM 433 C GLY A 31 3.236 -4.798 2.681 1.00 0.00 C ATOM 434 O GLY A 31 4.156 -4.299 3.326 1.00 0.00 O ATOM 0 H GLY A 31 1.653 -6.537 0.981 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.777 -6.881 3.008 1.00 0.00 H new ATOM 0 HA3 GLY A 31 4.324 -6.606 2.232 1.00 0.00 H new ATOM 438 N CYS A 32 2.150 -4.145 2.294 1.00 0.00 N ATOM 439 CA CYS A 32 1.965 -2.741 2.620 1.00 0.00 C ATOM 440 C CYS A 32 1.240 -2.651 3.964 1.00 0.00 C ATOM 441 O CYS A 32 0.801 -3.664 4.505 1.00 0.00 O ATOM 442 CB CYS A 32 1.213 -1.998 1.514 1.00 0.00 C ATOM 443 SG CYS A 32 2.279 -1.265 0.219 1.00 0.00 S ATOM 0 H CYS A 32 1.389 -4.562 1.758 1.00 0.00 H new ATOM 0 HA CYS A 32 2.936 -2.252 2.700 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.515 -2.689 1.042 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.619 -1.205 1.968 1.00 0.00 H new ATOM 448 N ILE A 33 1.137 -1.428 4.463 1.00 0.00 N ATOM 449 CA ILE A 33 0.472 -1.192 5.733 1.00 0.00 C ATOM 450 C ILE A 33 -0.654 -0.175 5.534 1.00 0.00 C ATOM 451 O ILE A 33 -0.583 0.669 4.642 1.00 0.00 O ATOM 452 CB ILE A 33 1.488 -0.782 6.801 1.00 0.00 C ATOM 453 CG1 ILE A 33 2.296 0.436 6.351 1.00 0.00 C ATOM 454 CG2 ILE A 33 2.388 -1.959 7.182 1.00 0.00 C ATOM 455 CD1 ILE A 33 3.094 1.026 7.516 1.00 0.00 C ATOM 0 H ILE A 33 1.503 -0.590 4.011 1.00 0.00 H new ATOM 0 HA ILE A 33 0.012 -2.110 6.098 1.00 0.00 H new ATOM 0 HB ILE A 33 0.942 -0.491 7.698 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.975 0.150 5.548 1.00 0.00 H new ATOM 0 HG13 ILE A 33 1.624 1.193 5.945 1.00 0.00 H new ATOM 0 HG21 ILE A 33 3.101 -1.641 7.943 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.777 -2.772 7.575 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.928 -2.304 6.300 1.00 0.00 H new ATOM 0 HD11 ILE A 33 3.659 1.891 7.169 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.410 1.334 8.307 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.782 0.274 7.903 1.00 0.00 H new ATOM 467 N ILE A 34 -1.668 -0.290 6.379 1.00 0.00 N ATOM 468 CA ILE A 34 -2.808 0.609 6.307 1.00 0.00 C ATOM 469 C ILE A 34 -2.662 1.697 7.373 1.00 0.00 C ATOM 470 O ILE A 34 -2.107 1.452 8.442 1.00 0.00 O ATOM 471 CB ILE A 34 -4.117 -0.177 6.404 1.00 0.00 C ATOM 472 CG1 ILE A 34 -4.245 -1.174 5.251 1.00 0.00 C ATOM 473 CG2 ILE A 34 -5.318 0.767 6.482 1.00 0.00 C ATOM 474 CD1 ILE A 34 -5.158 -2.340 5.633 1.00 0.00 C ATOM 0 H ILE A 34 -1.724 -0.992 7.117 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.837 1.112 5.340 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.101 -0.755 7.328 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.643 -0.669 4.371 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.259 -1.553 4.982 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.236 0.183 6.550 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.225 1.402 7.363 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.350 1.390 5.588 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.232 -3.034 4.796 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.744 -2.858 6.498 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.150 -1.960 5.878 1.00 0.00 H new ATOM 486 N ILE A 35 -3.172 2.875 7.044 1.00 0.00 N ATOM 487 CA ILE A 35 -3.106 4.001 7.960 1.00 0.00 C ATOM 488 C ILE A 35 -4.451 4.152 8.672 1.00 0.00 C ATOM 489 O ILE A 35 -5.501 3.884 8.089 1.00 0.00 O ATOM 490 CB ILE A 35 -2.654 5.264 7.224 1.00 0.00 C ATOM 491 CG1 ILE A 35 -3.813 5.889 6.445 1.00 0.00 C ATOM 492 CG2 ILE A 35 -1.449 4.974 6.327 1.00 0.00 C ATOM 493 CD1 ILE A 35 -3.383 7.198 5.779 1.00 0.00 C ATOM 0 H ILE A 35 -3.633 3.074 6.156 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.355 3.823 8.730 1.00 0.00 H new ATOM 0 HB ILE A 35 -2.334 5.996 7.966 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.165 5.190 5.687 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -4.649 6.077 7.118 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.148 5.888 5.815 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -0.622 4.609 6.936 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.718 4.217 5.590 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -4.225 7.622 5.232 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -3.054 7.904 6.542 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -2.563 7.002 5.088 1.00 0.00 H new ATOM 505 N PRO A 36 -4.375 4.593 9.957 1.00 0.00 N ATOM 506 CA PRO A 36 -5.574 4.784 10.755 1.00 0.00 C ATOM 507 C PRO A 36 -6.322 6.049 10.328 1.00 0.00 C ATOM 508 O PRO A 36 -6.549 6.944 11.141 1.00 0.00 O ATOM 509 CB PRO A 36 -5.085 4.840 12.193 1.00 0.00 C ATOM 510 CG PRO A 36 -3.598 5.145 12.115 1.00 0.00 C ATOM 511 CD PRO A 36 -3.150 4.921 10.680 1.00 0.00 C ATOM 0 HA PRO A 36 -6.298 3.979 10.625 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -5.613 5.610 12.755 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -5.264 3.894 12.704 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -3.403 6.173 12.420 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -3.040 4.500 12.794 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -2.674 5.812 10.270 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -2.422 4.112 10.614 1.00 0.00 H new ATOM 519 N GLY A 37 -6.683 6.083 9.054 1.00 0.00 N ATOM 520 CA GLY A 37 -7.400 7.223 8.510 1.00 0.00 C ATOM 521 C GLY A 37 -6.763 8.539 8.962 1.00 0.00 C ATOM 522 O GLY A 37 -7.460 9.455 9.394 1.00 0.00 O ATOM 0 H GLY A 37 -6.492 5.339 8.383 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.401 7.171 7.421 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.441 7.190 8.832 1.00 0.00 H new ATOM 526 N ALA A 38 -5.444 8.590 8.847 1.00 0.00 N ATOM 527 CA ALA A 38 -4.704 9.778 9.238 1.00 0.00 C ATOM 528 C ALA A 38 -3.364 9.805 8.501 1.00 0.00 C ATOM 529 O ALA A 38 -3.279 10.298 7.378 1.00 0.00 O ATOM 530 CB ALA A 38 -4.534 9.796 10.758 1.00 0.00 C ATOM 0 H ALA A 38 -4.869 7.828 8.489 1.00 0.00 H new ATOM 0 HA ALA A 38 -5.251 10.679 8.960 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.979 10.687 11.052 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -5.515 9.806 11.234 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.987 8.908 11.073 1.00 0.00 H new ATOM 536 N THR A 39 -2.349 9.268 9.164 1.00 0.00 N ATOM 537 CA THR A 39 -1.017 9.225 8.585 1.00 0.00 C ATOM 538 C THR A 39 -0.342 7.889 8.902 1.00 0.00 C ATOM 539 O THR A 39 -0.718 7.210 9.856 1.00 0.00 O ATOM 540 CB THR A 39 -0.238 10.436 9.101 1.00 0.00 C ATOM 541 OG1 THR A 39 -1.077 11.546 8.791 1.00 0.00 O ATOM 542 CG2 THR A 39 1.037 10.698 8.296 1.00 0.00 C ATOM 0 H THR A 39 -2.423 8.860 10.096 1.00 0.00 H new ATOM 0 HA THR A 39 -1.056 9.285 7.497 1.00 0.00 H new ATOM 0 HB THR A 39 0.019 10.283 10.149 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.649 12.374 9.093 1.00 0.00 H new ATOM 0 HG21 THR A 39 1.552 11.568 8.703 1.00 0.00 H new ATOM 0 HG22 THR A 39 1.691 9.828 8.356 1.00 0.00 H new ATOM 0 HG23 THR A 39 0.777 10.885 7.254 1.00 0.00 H new ATOM 550 N CYS A 40 0.644 7.552 8.084 1.00 0.00 N ATOM 551 CA CYS A 40 1.375 6.309 8.264 1.00 0.00 C ATOM 552 C CYS A 40 2.009 6.323 9.657 1.00 0.00 C ATOM 553 O CYS A 40 2.420 7.375 10.145 1.00 0.00 O ATOM 554 CB CYS A 40 2.418 6.101 7.164 1.00 0.00 C ATOM 555 SG CYS A 40 1.726 5.780 5.501 1.00 0.00 S ATOM 0 H CYS A 40 0.954 8.118 7.294 1.00 0.00 H new ATOM 0 HA CYS A 40 0.689 5.466 8.186 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.053 6.985 7.113 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.058 5.264 7.443 1.00 0.00 H new ATOM 560 N PRO A 41 2.070 5.112 10.273 1.00 0.00 N ATOM 561 CA PRO A 41 2.647 4.976 11.599 1.00 0.00 C ATOM 562 C PRO A 41 4.174 5.064 11.545 1.00 0.00 C ATOM 563 O PRO A 41 4.746 5.335 10.491 1.00 0.00 O ATOM 564 CB PRO A 41 2.147 3.634 12.110 1.00 0.00 C ATOM 565 CG PRO A 41 1.694 2.863 10.880 1.00 0.00 C ATOM 566 CD PRO A 41 1.593 3.846 9.725 1.00 0.00 C ATOM 0 HA PRO A 41 2.348 5.780 12.272 1.00 0.00 H new ATOM 0 HB2 PRO A 41 2.936 3.098 12.638 1.00 0.00 H new ATOM 0 HB3 PRO A 41 1.325 3.765 12.813 1.00 0.00 H new ATOM 0 HG2 PRO A 41 2.403 2.069 10.645 1.00 0.00 H new ATOM 0 HG3 PRO A 41 0.730 2.387 11.061 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.201 3.527 8.879 1.00 0.00 H new ATOM 0 HD3 PRO A 41 0.567 3.931 9.366 1.00 0.00 H new ATOM 574 N GLY A 42 4.789 4.829 12.694 1.00 0.00 N ATOM 575 CA GLY A 42 6.238 4.878 12.791 1.00 0.00 C ATOM 576 C GLY A 42 6.866 3.575 12.291 1.00 0.00 C ATOM 577 O GLY A 42 7.681 2.969 12.984 1.00 0.00 O ATOM 0 H GLY A 42 4.311 4.604 13.566 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.617 5.716 12.206 1.00 0.00 H new ATOM 0 HA3 GLY A 42 6.531 5.053 13.826 1.00 0.00 H new ATOM 581 N ASP A 43 6.462 3.184 11.091 1.00 0.00 N ATOM 582 CA ASP A 43 6.974 1.965 10.490 1.00 0.00 C ATOM 583 C ASP A 43 7.882 2.324 9.312 1.00 0.00 C ATOM 584 O ASP A 43 9.065 1.985 9.309 1.00 0.00 O ATOM 585 CB ASP A 43 5.836 1.091 9.960 1.00 0.00 C ATOM 586 CG ASP A 43 5.131 0.237 11.015 1.00 0.00 C ATOM 587 OD1 ASP A 43 5.110 -1.000 10.927 1.00 0.00 O ATOM 588 OD2 ASP A 43 4.579 0.901 11.974 1.00 0.00 O ATOM 0 H ASP A 43 5.786 3.690 10.519 1.00 0.00 H new ATOM 0 HA ASP A 43 7.523 1.417 11.256 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.097 1.734 9.482 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.233 0.433 9.188 1.00 0.00 H new ATOM 594 N TYR A 44 7.294 3.006 8.340 1.00 0.00 N ATOM 595 CA TYR A 44 8.035 3.415 7.159 1.00 0.00 C ATOM 596 C TYR A 44 8.016 4.936 6.999 1.00 0.00 C ATOM 597 O TYR A 44 9.061 5.557 6.810 1.00 0.00 O ATOM 598 CB TYR A 44 7.315 2.780 5.968 1.00 0.00 C ATOM 599 CG TYR A 44 7.188 1.258 6.056 1.00 0.00 C ATOM 600 CD1 TYR A 44 8.244 0.504 6.527 1.00 0.00 C ATOM 601 CD2 TYR A 44 6.018 0.639 5.666 1.00 0.00 C ATOM 602 CE1 TYR A 44 8.124 -0.929 6.610 1.00 0.00 C ATOM 603 CE2 TYR A 44 5.899 -0.794 5.749 1.00 0.00 C ATOM 604 CZ TYR A 44 6.958 -1.507 6.217 1.00 0.00 C ATOM 605 OH TYR A 44 6.845 -2.860 6.296 1.00 0.00 O ATOM 0 H TYR A 44 6.313 3.286 8.346 1.00 0.00 H new ATOM 0 HA TYR A 44 9.077 3.103 7.233 1.00 0.00 H new ATOM 0 HB2 TYR A 44 6.318 3.213 5.886 1.00 0.00 H new ATOM 0 HB3 TYR A 44 7.850 3.037 5.054 1.00 0.00 H new ATOM 0 HD1 TYR A 44 9.160 0.988 6.833 1.00 0.00 H new ATOM 0 HD2 TYR A 44 5.191 1.229 5.299 1.00 0.00 H new ATOM 0 HE1 TYR A 44 8.942 -1.531 6.976 1.00 0.00 H new ATOM 0 HE2 TYR A 44 4.989 -1.291 5.446 1.00 0.00 H new ATOM 0 HH TYR A 44 5.957 -3.133 5.983 1.00 0.00 H new ATOM 615 N ALA A 45 6.817 5.493 7.082 1.00 0.00 N ATOM 616 CA ALA A 45 6.648 6.930 6.949 1.00 0.00 C ATOM 617 C ALA A 45 7.366 7.409 5.686 1.00 0.00 C ATOM 618 O ALA A 45 8.202 8.310 5.746 1.00 0.00 O ATOM 619 CB ALA A 45 7.163 7.623 8.211 1.00 0.00 C ATOM 0 H ALA A 45 5.953 4.975 7.240 1.00 0.00 H new ATOM 0 HA ALA A 45 5.593 7.185 6.845 1.00 0.00 H new ATOM 0 HB1 ALA A 45 7.036 8.701 8.112 1.00 0.00 H new ATOM 0 HB2 ALA A 45 6.601 7.270 9.075 1.00 0.00 H new ATOM 0 HB3 ALA A 45 8.220 7.393 8.347 1.00 0.00 H new ATOM 625 N ASN A 46 7.015 6.785 4.571 1.00 0.00 N ATOM 626 CA ASN A 46 7.616 7.136 3.296 1.00 0.00 C ATOM 627 C ASN A 46 6.662 8.048 2.521 1.00 0.00 C ATOM 628 O ASN A 46 5.666 7.584 1.968 1.00 0.00 O ATOM 629 CB ASN A 46 7.873 5.890 2.446 1.00 0.00 C ATOM 630 CG ASN A 46 8.635 6.246 1.168 1.00 0.00 C ATOM 631 OD1 ASN A 46 8.060 6.488 0.119 1.00 0.00 O ATOM 632 ND2 ASN A 46 9.957 6.264 1.313 1.00 0.00 N ATOM 0 H ASN A 46 6.322 6.038 4.524 1.00 0.00 H new ATOM 0 HA ASN A 46 8.563 7.637 3.497 1.00 0.00 H new ATOM 0 HB2 ASN A 46 8.444 5.163 3.023 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.924 5.419 2.189 1.00 0.00 H new ATOM 0 HD21 ASN A 46 10.554 6.490 0.518 1.00 0.00 H new ATOM 0 HD22 ASN A 46 10.374 6.052 2.220 1.00 0.00 H new