USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 315 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 2 THR OG1 : rot 180:sc= 0.00613 USER MOD Single : A 6 SER OG : rot 180:sc=-0.00747 USER MOD Single : A 11 SER OG : rot 180:sc= -0.424 USER MOD Single : A 12 ASN : amide:sc= -0.932 K(o=-0.93,f=-0.11) USER MOD Single : A 14 ASN : amide:sc= -1.07 K(o=-1.1,f=-0.0076) USER MOD Single : A 21 THR OG1 : rot 180:sc= -1.29 USER MOD Single : A 28 THR OG1 : rot 94:sc= 1.2 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -80:sc= 1.24 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.734 K(o=-0.73,f=-2) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -5.670 -5.631 3.405 1.00 0.00 N ATOM 2 C THR A 1 -5.285 -3.924 1.645 1.00 0.00 C ATOM 3 O THR A 1 -5.573 -3.704 0.485 1.00 0.00 O ATOM 4 CB THR A 1 -6.743 -3.499 3.648 1.00 0.00 C ATOM 5 OG1 THR A 1 -7.197 -2.330 2.981 1.00 0.00 O ATOM 6 CG2 THR A 1 -5.564 -3.143 4.556 1.00 0.00 C ATOM 16 N THR A 2 -4.099 -3.643 2.111 1.00 0.00 N ATOM 17 CA THR A 2 -3.070 -3.041 1.215 1.00 0.00 C ATOM 18 C THR A 2 -2.145 -4.127 0.657 1.00 0.00 C ATOM 19 O THR A 2 -1.530 -4.872 1.393 1.00 0.00 O ATOM 20 CB THR A 2 -2.286 -2.078 2.107 1.00 0.00 C ATOM 21 OG1 THR A 2 -3.109 -1.663 3.190 1.00 0.00 O ATOM 22 CG2 THR A 2 -1.857 -0.857 1.291 1.00 0.00 C ATOM 0 H THR A 2 -3.798 -3.804 3.072 1.00 0.00 H new ATOM 0 HA THR A 2 -3.516 -2.536 0.358 1.00 0.00 H new ATOM 0 HB THR A 2 -1.400 -2.581 2.495 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.608 -1.047 3.764 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.298 -0.172 1.928 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.226 -1.177 0.462 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.740 -0.351 0.901 1.00 0.00 H new ATOM 30 N CYS A 3 -2.039 -4.216 -0.641 1.00 0.00 N ATOM 31 CA CYS A 3 -1.150 -5.246 -1.251 1.00 0.00 C ATOM 32 C CYS A 3 -0.223 -4.592 -2.280 1.00 0.00 C ATOM 33 O CYS A 3 -0.597 -4.371 -3.415 1.00 0.00 O ATOM 34 CB CYS A 3 -2.097 -6.235 -1.932 1.00 0.00 C ATOM 35 SG CYS A 3 -3.402 -6.716 -0.774 1.00 0.00 S ATOM 0 H CYS A 3 -2.530 -3.619 -1.306 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.515 -5.737 -0.514 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.534 -5.782 -2.822 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.545 -7.116 -2.261 1.00 0.00 H new ATOM 40 N CYS A 4 0.982 -4.275 -1.889 1.00 0.00 N ATOM 41 CA CYS A 4 1.931 -3.629 -2.842 1.00 0.00 C ATOM 42 C CYS A 4 2.897 -4.668 -3.420 1.00 0.00 C ATOM 43 O CYS A 4 3.105 -5.715 -2.839 1.00 0.00 O ATOM 44 CB CYS A 4 2.687 -2.596 -2.006 1.00 0.00 C ATOM 45 SG CYS A 4 1.505 -1.616 -1.046 1.00 0.00 S ATOM 0 H CYS A 4 1.350 -4.435 -0.951 1.00 0.00 H new ATOM 0 HA CYS A 4 1.419 -3.173 -3.689 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.389 -3.096 -1.338 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.273 -1.945 -2.655 1.00 0.00 H new ATOM 50 N PRO A 5 3.451 -4.339 -4.553 1.00 0.00 N ATOM 51 CA PRO A 5 4.403 -5.250 -5.232 1.00 0.00 C ATOM 52 C PRO A 5 5.771 -5.199 -4.550 1.00 0.00 C ATOM 53 O PRO A 5 6.020 -5.880 -3.576 1.00 0.00 O ATOM 54 CB PRO A 5 4.489 -4.687 -6.647 1.00 0.00 C ATOM 55 CG PRO A 5 4.130 -3.238 -6.517 1.00 0.00 C ATOM 56 CD PRO A 5 3.243 -3.095 -5.303 1.00 0.00 C ATOM 0 HA PRO A 5 4.087 -6.293 -5.208 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.491 -4.809 -7.059 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.803 -5.204 -7.319 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.028 -2.629 -6.409 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.614 -2.890 -7.412 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.518 -2.223 -4.710 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.198 -2.971 -5.586 1.00 0.00 H new ATOM 64 N SER A 6 6.658 -4.393 -5.061 1.00 0.00 N ATOM 65 CA SER A 6 8.015 -4.288 -4.452 1.00 0.00 C ATOM 66 C SER A 6 7.903 -3.950 -2.963 1.00 0.00 C ATOM 67 O SER A 6 7.153 -3.079 -2.570 1.00 0.00 O ATOM 68 CB SER A 6 8.700 -3.152 -5.208 1.00 0.00 C ATOM 69 OG SER A 6 9.804 -2.677 -4.447 1.00 0.00 O ATOM 0 H SER A 6 6.503 -3.800 -5.876 1.00 0.00 H new ATOM 0 HA SER A 6 8.573 -5.222 -4.524 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.040 -3.502 -6.183 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.993 -2.342 -5.389 1.00 0.00 H new ATOM 0 HG SER A 6 10.246 -1.949 -4.931 1.00 0.00 H new ATOM 75 N ILE A 7 8.646 -4.629 -2.132 1.00 0.00 N ATOM 76 CA ILE A 7 8.578 -4.338 -0.671 1.00 0.00 C ATOM 77 C ILE A 7 8.924 -2.869 -0.417 1.00 0.00 C ATOM 78 O ILE A 7 8.267 -2.191 0.348 1.00 0.00 O ATOM 79 CB ILE A 7 9.622 -5.253 -0.034 1.00 0.00 C ATOM 80 CG1 ILE A 7 9.228 -6.713 -0.265 1.00 0.00 C ATOM 81 CG2 ILE A 7 9.692 -4.978 1.468 1.00 0.00 C ATOM 82 CD1 ILE A 7 10.471 -7.598 -0.165 1.00 0.00 C ATOM 0 H ILE A 7 9.294 -5.369 -2.400 1.00 0.00 H new ATOM 0 HA ILE A 7 7.584 -4.510 -0.258 1.00 0.00 H new ATOM 0 HB ILE A 7 10.596 -5.062 -0.485 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.488 -7.022 0.473 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.766 -6.825 -1.246 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.437 -5.631 1.923 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.971 -3.938 1.635 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.718 -5.169 1.919 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.191 -8.639 -0.329 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.196 -7.294 -0.920 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.913 -7.494 0.826 1.00 0.00 H new ATOM 94 N VAL A 8 9.948 -2.373 -1.056 1.00 0.00 N ATOM 95 CA VAL A 8 10.331 -0.947 -0.854 1.00 0.00 C ATOM 96 C VAL A 8 9.103 -0.049 -1.031 1.00 0.00 C ATOM 97 O VAL A 8 8.817 0.797 -0.207 1.00 0.00 O ATOM 98 CB VAL A 8 11.374 -0.660 -1.936 1.00 0.00 C ATOM 99 CG1 VAL A 8 11.516 0.852 -2.130 1.00 0.00 C ATOM 100 CG2 VAL A 8 12.722 -1.244 -1.508 1.00 0.00 C ATOM 0 H VAL A 8 10.535 -2.893 -1.708 1.00 0.00 H new ATOM 0 HA VAL A 8 10.724 -0.756 0.145 1.00 0.00 H new ATOM 0 HB VAL A 8 11.056 -1.116 -2.874 1.00 0.00 H new ATOM 0 HG11 VAL A 8 12.260 1.052 -2.901 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.557 1.272 -2.434 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.833 1.311 -1.193 1.00 0.00 H new ATOM 0 HG21 VAL A 8 13.467 -1.041 -2.277 1.00 0.00 H new ATOM 0 HG22 VAL A 8 13.035 -0.787 -0.570 1.00 0.00 H new ATOM 0 HG23 VAL A 8 12.625 -2.321 -1.372 1.00 0.00 H new ATOM 110 N ALA A 9 8.371 -0.232 -2.096 1.00 0.00 N ATOM 111 CA ALA A 9 7.161 0.609 -2.315 1.00 0.00 C ATOM 112 C ALA A 9 6.274 0.573 -1.069 1.00 0.00 C ATOM 113 O ALA A 9 5.766 1.583 -0.624 1.00 0.00 O ATOM 114 CB ALA A 9 6.443 -0.026 -3.506 1.00 0.00 C ATOM 0 H ALA A 9 8.558 -0.925 -2.821 1.00 0.00 H new ATOM 0 HA ALA A 9 7.408 1.654 -2.505 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.538 0.539 -3.729 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.101 -0.016 -4.375 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.177 -1.055 -3.264 1.00 0.00 H new ATOM 120 N ARG A 10 6.089 -0.587 -0.496 1.00 0.00 N ATOM 121 CA ARG A 10 5.242 -0.686 0.725 1.00 0.00 C ATOM 122 C ARG A 10 5.743 0.295 1.785 1.00 0.00 C ATOM 123 O ARG A 10 5.019 1.163 2.233 1.00 0.00 O ATOM 124 CB ARG A 10 5.405 -2.127 1.206 1.00 0.00 C ATOM 125 CG ARG A 10 4.089 -2.611 1.814 1.00 0.00 C ATOM 126 CD ARG A 10 4.317 -3.019 3.270 1.00 0.00 C ATOM 127 NE ARG A 10 3.420 -4.186 3.486 1.00 0.00 N ATOM 128 CZ ARG A 10 2.366 -4.068 4.246 1.00 0.00 C ATOM 129 NH1 ARG A 10 1.315 -3.429 3.808 1.00 0.00 N ATOM 130 NH2 ARG A 10 2.362 -4.586 5.442 1.00 0.00 N ATOM 0 H ARG A 10 6.488 -1.468 -0.821 1.00 0.00 H new ATOM 0 HA ARG A 10 4.198 -0.441 0.529 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.692 -2.770 0.374 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.204 -2.187 1.945 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.339 -1.821 1.760 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.703 -3.457 1.245 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.359 -3.284 3.447 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.075 -2.203 3.951 1.00 0.00 H new ATOM 0 HE ARG A 10 3.629 -5.079 3.040 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.318 -3.023 2.872 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.491 -3.336 4.401 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.183 -5.084 5.785 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.537 -4.493 6.035 1.00 0.00 H new ATOM 144 N SER A 11 6.980 0.173 2.185 1.00 0.00 N ATOM 145 CA SER A 11 7.523 1.109 3.208 1.00 0.00 C ATOM 146 C SER A 11 7.131 2.542 2.847 1.00 0.00 C ATOM 147 O SER A 11 6.587 3.270 3.654 1.00 0.00 O ATOM 148 CB SER A 11 9.039 0.926 3.150 1.00 0.00 C ATOM 149 OG SER A 11 9.625 2.053 2.511 1.00 0.00 O ATOM 0 H SER A 11 7.635 -0.532 1.848 1.00 0.00 H new ATOM 0 HA SER A 11 7.137 0.912 4.208 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.442 0.814 4.157 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.286 0.015 2.605 1.00 0.00 H new ATOM 0 HG SER A 11 10.598 1.939 2.474 1.00 0.00 H new ATOM 155 N ASN A 12 7.388 2.947 1.632 1.00 0.00 N ATOM 156 CA ASN A 12 7.012 4.327 1.215 1.00 0.00 C ATOM 157 C ASN A 12 5.518 4.539 1.471 1.00 0.00 C ATOM 158 O ASN A 12 5.087 5.604 1.867 1.00 0.00 O ATOM 159 CB ASN A 12 7.319 4.390 -0.283 1.00 0.00 C ATOM 160 CG ASN A 12 8.832 4.311 -0.498 1.00 0.00 C ATOM 161 OD1 ASN A 12 9.562 5.192 -0.090 1.00 0.00 O ATOM 162 ND2 ASN A 12 9.337 3.284 -1.125 1.00 0.00 N ATOM 0 H ASN A 12 7.841 2.383 0.913 1.00 0.00 H new ATOM 0 HA ASN A 12 7.552 5.098 1.764 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.824 3.569 -0.801 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.929 5.315 -0.706 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.344 3.221 -1.272 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.724 2.544 -1.468 1.00 0.00 H new ATOM 169 N PHE A 13 4.729 3.521 1.261 1.00 0.00 N ATOM 170 CA PHE A 13 3.265 3.644 1.504 1.00 0.00 C ATOM 171 C PHE A 13 2.997 3.637 3.008 1.00 0.00 C ATOM 172 O PHE A 13 2.042 4.218 3.486 1.00 0.00 O ATOM 173 CB PHE A 13 2.651 2.410 0.846 1.00 0.00 C ATOM 174 CG PHE A 13 1.191 2.308 1.221 1.00 0.00 C ATOM 175 CD1 PHE A 13 0.215 2.884 0.400 1.00 0.00 C ATOM 176 CD2 PHE A 13 0.816 1.637 2.390 1.00 0.00 C ATOM 177 CE1 PHE A 13 -1.139 2.788 0.749 1.00 0.00 C ATOM 178 CE2 PHE A 13 -0.537 1.541 2.740 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.514 2.117 1.918 1.00 0.00 C ATOM 0 H PHE A 13 5.037 2.607 0.930 1.00 0.00 H new ATOM 0 HA PHE A 13 2.847 4.567 1.102 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.755 2.474 -0.237 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.182 1.513 1.165 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.505 3.402 -0.502 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.570 1.193 3.023 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.893 3.232 0.116 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.826 1.023 3.643 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.557 2.043 2.187 1.00 0.00 H new ATOM 189 N ASN A 14 3.846 2.989 3.759 1.00 0.00 N ATOM 190 CA ASN A 14 3.659 2.949 5.236 1.00 0.00 C ATOM 191 C ASN A 14 3.891 4.345 5.808 1.00 0.00 C ATOM 192 O ASN A 14 3.345 4.715 6.828 1.00 0.00 O ATOM 193 CB ASN A 14 4.717 1.970 5.747 1.00 0.00 C ATOM 194 CG ASN A 14 4.131 0.557 5.774 1.00 0.00 C ATOM 195 OD1 ASN A 14 4.298 -0.166 6.736 1.00 0.00 O ATOM 196 ND2 ASN A 14 3.444 0.130 4.749 1.00 0.00 N ATOM 0 H ASN A 14 4.662 2.485 3.412 1.00 0.00 H new ATOM 0 HA ASN A 14 2.656 2.637 5.529 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.596 1.999 5.103 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.044 2.259 6.746 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.048 -0.810 4.756 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.303 0.736 3.941 1.00 0.00 H new ATOM 203 N VAL A 15 4.692 5.127 5.140 1.00 0.00 N ATOM 204 CA VAL A 15 4.959 6.508 5.616 1.00 0.00 C ATOM 205 C VAL A 15 3.819 7.423 5.152 1.00 0.00 C ATOM 206 O VAL A 15 3.250 8.169 5.923 1.00 0.00 O ATOM 207 CB VAL A 15 6.312 6.877 4.976 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.177 8.085 4.040 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.319 7.208 6.081 1.00 0.00 C ATOM 0 H VAL A 15 5.175 4.865 4.280 1.00 0.00 H new ATOM 0 HA VAL A 15 5.006 6.606 6.701 1.00 0.00 H new ATOM 0 HB VAL A 15 6.655 6.025 4.389 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.149 8.319 3.605 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.470 7.851 3.244 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.816 8.944 4.605 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.278 7.470 5.633 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.951 8.049 6.668 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.446 6.341 6.729 1.00 0.00 H new ATOM 219 N CYS A 16 3.480 7.359 3.893 1.00 0.00 N ATOM 220 CA CYS A 16 2.373 8.213 3.372 1.00 0.00 C ATOM 221 C CYS A 16 1.079 7.911 4.130 1.00 0.00 C ATOM 222 O CYS A 16 0.161 8.707 4.156 1.00 0.00 O ATOM 223 CB CYS A 16 2.230 7.823 1.900 1.00 0.00 C ATOM 224 SG CYS A 16 0.848 8.732 1.167 1.00 0.00 S ATOM 0 H CYS A 16 3.922 6.752 3.202 1.00 0.00 H new ATOM 0 HA CYS A 16 2.578 9.277 3.494 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.152 8.046 1.362 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.061 6.750 1.812 1.00 0.00 H new ATOM 229 N ARG A 17 0.998 6.764 4.749 1.00 0.00 N ATOM 230 CA ARG A 17 -0.238 6.409 5.505 1.00 0.00 C ATOM 231 C ARG A 17 -0.128 6.891 6.952 1.00 0.00 C ATOM 232 O ARG A 17 -1.116 7.046 7.643 1.00 0.00 O ATOM 233 CB ARG A 17 -0.310 4.883 5.452 1.00 0.00 C ATOM 234 CG ARG A 17 -1.643 4.415 6.039 1.00 0.00 C ATOM 235 CD ARG A 17 -2.615 4.089 4.904 1.00 0.00 C ATOM 236 NE ARG A 17 -3.658 3.228 5.528 1.00 0.00 N ATOM 237 CZ ARG A 17 -4.331 3.664 6.558 1.00 0.00 C ATOM 238 NH1 ARG A 17 -3.868 3.483 7.765 1.00 0.00 N ATOM 239 NH2 ARG A 17 -5.468 4.279 6.380 1.00 0.00 N ATOM 0 H ARG A 17 1.734 6.058 4.764 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.129 6.874 5.082 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.213 4.539 4.422 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.519 4.449 6.012 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.488 3.535 6.663 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.063 5.191 6.680 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.051 4.996 4.484 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.111 3.571 4.089 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.846 2.299 5.151 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.980 3.001 7.904 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.394 3.824 8.570 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.830 4.419 5.437 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.995 4.620 7.184 1.00 0.00 H new ATOM 253 N LEU A 18 1.068 7.134 7.415 1.00 0.00 N ATOM 254 CA LEU A 18 1.241 7.608 8.817 1.00 0.00 C ATOM 255 C LEU A 18 0.438 8.895 9.062 1.00 0.00 C ATOM 256 O LEU A 18 -0.180 9.038 10.099 1.00 0.00 O ATOM 257 CB LEU A 18 2.744 7.862 8.968 1.00 0.00 C ATOM 258 CG LEU A 18 3.028 8.433 10.358 1.00 0.00 C ATOM 259 CD1 LEU A 18 3.026 7.301 11.387 1.00 0.00 C ATOM 260 CD2 LEU A 18 4.397 9.116 10.355 1.00 0.00 C ATOM 0 H LEU A 18 1.932 7.025 6.883 1.00 0.00 H new ATOM 0 HA LEU A 18 0.877 6.880 9.542 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.297 6.933 8.825 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.085 8.557 8.201 1.00 0.00 H new ATOM 0 HG LEU A 18 2.257 9.159 10.617 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.229 7.709 12.377 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.052 6.812 11.388 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.796 6.574 11.130 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.602 9.524 11.345 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.166 8.388 10.096 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.399 9.923 9.622 1.00 0.00 H new ATOM 272 N PRO A 19 0.463 9.795 8.108 1.00 0.00 N ATOM 273 CA PRO A 19 -0.285 11.063 8.258 1.00 0.00 C ATOM 274 C PRO A 19 -1.783 10.826 8.036 1.00 0.00 C ATOM 275 O PRO A 19 -2.279 9.730 8.209 1.00 0.00 O ATOM 276 CB PRO A 19 0.302 11.960 7.171 1.00 0.00 C ATOM 277 CG PRO A 19 0.840 11.026 6.136 1.00 0.00 C ATOM 278 CD PRO A 19 1.174 9.727 6.824 1.00 0.00 C ATOM 0 HA PRO A 19 -0.194 11.502 9.251 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.459 12.617 6.750 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.089 12.599 7.571 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.105 10.864 5.348 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.727 11.448 5.663 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.847 8.871 6.234 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.249 9.621 6.971 1.00 0.00 H new ATOM 286 N GLY A 20 -2.507 11.843 7.664 1.00 0.00 N ATOM 287 CA GLY A 20 -3.971 11.675 7.442 1.00 0.00 C ATOM 288 C GLY A 20 -4.241 11.357 5.970 1.00 0.00 C ATOM 289 O GLY A 20 -5.361 11.433 5.507 1.00 0.00 O ATOM 0 H GLY A 20 -2.149 12.785 7.504 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.354 10.872 8.073 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.498 12.585 7.729 1.00 0.00 H new ATOM 293 N THR A 21 -3.228 11.001 5.229 1.00 0.00 N ATOM 294 CA THR A 21 -3.441 10.678 3.788 1.00 0.00 C ATOM 295 C THR A 21 -4.093 9.300 3.651 1.00 0.00 C ATOM 296 O THR A 21 -3.728 8.370 4.340 1.00 0.00 O ATOM 297 CB THR A 21 -2.042 10.675 3.171 1.00 0.00 C ATOM 298 OG1 THR A 21 -1.236 11.645 3.825 1.00 0.00 O ATOM 299 CG2 THR A 21 -2.139 11.011 1.682 1.00 0.00 C ATOM 0 H THR A 21 -2.265 10.920 5.556 1.00 0.00 H new ATOM 0 HA THR A 21 -4.100 11.393 3.295 1.00 0.00 H new ATOM 0 HB THR A 21 -1.594 9.689 3.291 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.338 11.643 3.432 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.141 11.009 1.243 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.758 10.267 1.181 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.587 11.997 1.560 1.00 0.00 H new ATOM 307 N PRO A 22 -5.047 9.220 2.764 1.00 0.00 N ATOM 308 CA PRO A 22 -5.763 7.944 2.532 1.00 0.00 C ATOM 309 C PRO A 22 -4.872 6.957 1.773 1.00 0.00 C ATOM 310 O PRO A 22 -3.925 7.340 1.116 1.00 0.00 O ATOM 311 CB PRO A 22 -6.965 8.357 1.686 1.00 0.00 C ATOM 312 CG PRO A 22 -6.544 9.619 1.002 1.00 0.00 C ATOM 313 CD PRO A 22 -5.538 10.297 1.897 1.00 0.00 C ATOM 0 HA PRO A 22 -6.050 7.441 3.455 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.223 7.583 0.963 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.847 8.520 2.306 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.107 9.401 0.028 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.403 10.267 0.828 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.729 10.744 1.320 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.996 11.098 2.477 1.00 0.00 H new ATOM 321 N GLU A 23 -5.167 5.690 1.863 1.00 0.00 N ATOM 322 CA GLU A 23 -4.338 4.677 1.150 1.00 0.00 C ATOM 323 C GLU A 23 -4.367 4.932 -0.359 1.00 0.00 C ATOM 324 O GLU A 23 -3.344 4.964 -1.013 1.00 0.00 O ATOM 325 CB GLU A 23 -4.988 3.332 1.476 1.00 0.00 C ATOM 326 CG GLU A 23 -4.863 3.056 2.976 1.00 0.00 C ATOM 327 CD GLU A 23 -6.239 2.718 3.551 1.00 0.00 C ATOM 328 OE1 GLU A 23 -6.737 1.646 3.255 1.00 0.00 O ATOM 329 OE2 GLU A 23 -6.772 3.541 4.279 1.00 0.00 O ATOM 0 H GLU A 23 -5.947 5.311 2.400 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.293 4.712 1.458 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.038 3.343 1.184 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.507 2.536 0.907 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.173 2.230 3.148 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.450 3.928 3.483 1.00 0.00 H new ATOM 336 N ALA A 24 -5.533 5.109 -0.916 1.00 0.00 N ATOM 337 CA ALA A 24 -5.628 5.359 -2.383 1.00 0.00 C ATOM 338 C ALA A 24 -4.552 6.356 -2.823 1.00 0.00 C ATOM 339 O ALA A 24 -3.838 6.131 -3.781 1.00 0.00 O ATOM 340 CB ALA A 24 -7.021 5.951 -2.595 1.00 0.00 C ATOM 0 H ALA A 24 -6.424 5.091 -0.420 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.476 4.450 -2.965 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.169 6.163 -3.654 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.774 5.238 -2.259 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.115 6.874 -2.023 1.00 0.00 H new ATOM 346 N LEU A 25 -4.432 7.455 -2.133 1.00 0.00 N ATOM 347 CA LEU A 25 -3.406 8.466 -2.515 1.00 0.00 C ATOM 348 C LEU A 25 -2.004 7.852 -2.457 1.00 0.00 C ATOM 349 O LEU A 25 -1.213 8.004 -3.366 1.00 0.00 O ATOM 350 CB LEU A 25 -3.548 9.582 -1.481 1.00 0.00 C ATOM 351 CG LEU A 25 -3.405 10.937 -2.175 1.00 0.00 C ATOM 352 CD1 LEU A 25 -4.257 11.979 -1.446 1.00 0.00 C ATOM 353 CD2 LEU A 25 -1.938 11.369 -2.150 1.00 0.00 C ATOM 0 H LEU A 25 -5.000 7.698 -1.321 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.546 8.832 -3.532 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.517 9.514 -0.987 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.788 9.475 -0.707 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.742 10.853 -3.208 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.154 12.944 -1.942 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.303 11.671 -1.464 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.922 12.064 -0.412 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.835 12.335 -2.644 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.601 11.452 -1.117 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.332 10.628 -2.671 1.00 0.00 H new ATOM 365 N CYS A 26 -1.689 7.161 -1.396 1.00 0.00 N ATOM 366 CA CYS A 26 -0.336 6.540 -1.288 1.00 0.00 C ATOM 367 C CYS A 26 -0.225 5.345 -2.239 1.00 0.00 C ATOM 368 O CYS A 26 0.765 5.175 -2.923 1.00 0.00 O ATOM 369 CB CYS A 26 -0.221 6.083 0.167 1.00 0.00 C ATOM 370 SG CYS A 26 -0.703 7.440 1.265 1.00 0.00 S ATOM 0 H CYS A 26 -2.307 6.999 -0.601 1.00 0.00 H new ATOM 0 HA CYS A 26 0.459 7.235 -1.558 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.860 5.217 0.339 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.801 5.772 0.382 1.00 0.00 H new ATOM 375 N ALA A 27 -1.233 4.517 -2.292 1.00 0.00 N ATOM 376 CA ALA A 27 -1.178 3.337 -3.203 1.00 0.00 C ATOM 377 C ALA A 27 -0.904 3.793 -4.639 1.00 0.00 C ATOM 378 O ALA A 27 -0.171 3.159 -5.372 1.00 0.00 O ATOM 379 CB ALA A 27 -2.561 2.691 -3.101 1.00 0.00 C ATOM 0 H ALA A 27 -2.090 4.606 -1.746 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.383 2.642 -2.932 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.601 1.812 -3.745 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.748 2.393 -2.069 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.321 3.406 -3.416 1.00 0.00 H new ATOM 385 N THR A 28 -1.488 4.887 -5.046 1.00 0.00 N ATOM 386 CA THR A 28 -1.259 5.385 -6.432 1.00 0.00 C ATOM 387 C THR A 28 0.073 6.133 -6.510 1.00 0.00 C ATOM 388 O THR A 28 0.653 6.281 -7.568 1.00 0.00 O ATOM 389 CB THR A 28 -2.426 6.335 -6.707 1.00 0.00 C ATOM 390 OG1 THR A 28 -3.651 5.665 -6.443 1.00 0.00 O ATOM 391 CG2 THR A 28 -2.391 6.780 -8.170 1.00 0.00 C ATOM 0 H THR A 28 -2.114 5.458 -4.478 1.00 0.00 H new ATOM 0 HA THR A 28 -1.211 4.576 -7.161 1.00 0.00 H new ATOM 0 HB THR A 28 -2.343 7.210 -6.062 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.932 5.848 -5.522 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.223 7.457 -8.364 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.451 7.293 -8.372 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.474 5.907 -8.818 1.00 0.00 H new ATOM 399 N TYR A 29 0.565 6.606 -5.397 1.00 0.00 N ATOM 400 CA TYR A 29 1.861 7.344 -5.407 1.00 0.00 C ATOM 401 C TYR A 29 3.030 6.358 -5.314 1.00 0.00 C ATOM 402 O TYR A 29 4.174 6.717 -5.506 1.00 0.00 O ATOM 403 CB TYR A 29 1.816 8.240 -4.169 1.00 0.00 C ATOM 404 CG TYR A 29 2.942 9.245 -4.231 1.00 0.00 C ATOM 405 CD1 TYR A 29 3.125 10.024 -5.381 1.00 0.00 C ATOM 406 CD2 TYR A 29 3.803 9.399 -3.138 1.00 0.00 C ATOM 407 CE1 TYR A 29 4.167 10.956 -5.437 1.00 0.00 C ATOM 408 CE2 TYR A 29 4.847 10.331 -3.194 1.00 0.00 C ATOM 409 CZ TYR A 29 5.028 11.111 -4.343 1.00 0.00 C ATOM 410 OH TYR A 29 6.057 12.030 -4.398 1.00 0.00 O ATOM 0 H TYR A 29 0.126 6.513 -4.481 1.00 0.00 H new ATOM 0 HA TYR A 29 2.002 7.920 -6.322 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.857 8.756 -4.115 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.904 7.635 -3.266 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.461 9.905 -6.225 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.662 8.799 -2.251 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.308 11.556 -6.324 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.512 10.448 -2.351 1.00 0.00 H new ATOM 0 HH TYR A 29 6.558 12.011 -3.556 1.00 0.00 H new ATOM 420 N THR A 30 2.748 5.117 -5.022 1.00 0.00 N ATOM 421 CA THR A 30 3.844 4.109 -4.918 1.00 0.00 C ATOM 422 C THR A 30 3.576 2.940 -5.868 1.00 0.00 C ATOM 423 O THR A 30 4.488 2.329 -6.389 1.00 0.00 O ATOM 424 CB THR A 30 3.809 3.639 -3.463 1.00 0.00 C ATOM 425 OG1 THR A 30 2.511 3.148 -3.155 1.00 0.00 O ATOM 426 CG2 THR A 30 4.146 4.810 -2.540 1.00 0.00 C ATOM 0 H THR A 30 1.809 4.757 -4.851 1.00 0.00 H new ATOM 0 HA THR A 30 4.816 4.522 -5.190 1.00 0.00 H new ATOM 0 HB THR A 30 4.541 2.844 -3.320 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.914 3.901 -2.963 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.121 4.475 -1.503 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.142 5.185 -2.776 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.416 5.607 -2.682 1.00 0.00 H new ATOM 434 N GLY A 31 2.332 2.624 -6.098 1.00 0.00 N ATOM 435 CA GLY A 31 2.006 1.494 -7.014 1.00 0.00 C ATOM 436 C GLY A 31 1.447 0.325 -6.202 1.00 0.00 C ATOM 437 O GLY A 31 1.997 -0.758 -6.196 1.00 0.00 O ATOM 0 H GLY A 31 1.526 3.099 -5.691 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.278 1.814 -7.759 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.899 1.181 -7.555 1.00 0.00 H new ATOM 441 N CYS A 32 0.358 0.536 -5.514 1.00 0.00 N ATOM 442 CA CYS A 32 -0.234 -0.564 -4.699 1.00 0.00 C ATOM 443 C CYS A 32 -1.738 -0.673 -4.971 1.00 0.00 C ATOM 444 O CYS A 32 -2.313 0.143 -5.663 1.00 0.00 O ATOM 445 CB CYS A 32 0.021 -0.162 -3.247 1.00 0.00 C ATOM 446 SG CYS A 32 -0.168 -1.611 -2.178 1.00 0.00 S ATOM 0 H CYS A 32 -0.147 1.421 -5.481 1.00 0.00 H new ATOM 0 HA CYS A 32 0.202 -1.535 -4.935 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.024 0.251 -3.144 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.678 0.619 -2.946 1.00 0.00 H new ATOM 451 N ILE A 33 -2.377 -1.675 -4.432 1.00 0.00 N ATOM 452 CA ILE A 33 -3.843 -1.834 -4.661 1.00 0.00 C ATOM 453 C ILE A 33 -4.554 -2.165 -3.346 1.00 0.00 C ATOM 454 O ILE A 33 -3.952 -2.652 -2.409 1.00 0.00 O ATOM 455 CB ILE A 33 -3.968 -2.998 -5.644 1.00 0.00 C ATOM 456 CG1 ILE A 33 -3.299 -4.240 -5.050 1.00 0.00 C ATOM 457 CG2 ILE A 33 -3.283 -2.630 -6.962 1.00 0.00 C ATOM 458 CD1 ILE A 33 -3.601 -5.454 -5.931 1.00 0.00 C ATOM 0 H ILE A 33 -1.949 -2.390 -3.844 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.299 -0.923 -5.047 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.022 -3.206 -5.829 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.222 -4.087 -4.980 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.663 -4.413 -4.037 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.372 -3.460 -7.663 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.759 -1.745 -7.385 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.229 -2.422 -6.779 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.124 -6.338 -5.508 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.679 -5.610 -5.978 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.215 -5.280 -6.935 1.00 0.00 H new ATOM 470 N ILE A 34 -5.830 -1.904 -3.271 1.00 0.00 N ATOM 471 CA ILE A 34 -6.583 -2.205 -2.019 1.00 0.00 C ATOM 472 C ILE A 34 -7.616 -3.305 -2.279 1.00 0.00 C ATOM 473 O ILE A 34 -8.200 -3.383 -3.341 1.00 0.00 O ATOM 474 CB ILE A 34 -7.274 -0.893 -1.646 1.00 0.00 C ATOM 475 CG1 ILE A 34 -6.235 0.097 -1.113 1.00 0.00 C ATOM 476 CG2 ILE A 34 -8.324 -1.158 -0.564 1.00 0.00 C ATOM 477 CD1 ILE A 34 -6.934 1.381 -0.668 1.00 0.00 C ATOM 0 H ILE A 34 -6.385 -1.495 -4.023 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.933 -2.562 -1.220 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.758 -0.475 -2.529 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.694 -0.344 -0.276 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.500 0.320 -1.886 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.817 -0.223 -0.298 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -9.064 -1.864 -0.941 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -7.840 -1.577 0.318 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.194 2.085 -0.289 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.455 1.824 -1.516 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -7.652 1.150 0.119 1.00 0.00 H new ATOM 489 N ILE A 35 -7.844 -4.157 -1.317 1.00 0.00 N ATOM 490 CA ILE A 35 -8.837 -5.252 -1.511 1.00 0.00 C ATOM 491 C ILE A 35 -9.957 -5.142 -0.473 1.00 0.00 C ATOM 492 O ILE A 35 -9.744 -4.664 0.623 1.00 0.00 O ATOM 493 CB ILE A 35 -8.045 -6.542 -1.310 1.00 0.00 C ATOM 494 CG1 ILE A 35 -7.453 -6.561 0.102 1.00 0.00 C ATOM 495 CG2 ILE A 35 -6.912 -6.612 -2.337 1.00 0.00 C ATOM 496 CD1 ILE A 35 -7.478 -7.989 0.647 1.00 0.00 C ATOM 0 H ILE A 35 -7.386 -4.142 -0.406 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.310 -5.212 -2.492 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.707 -7.398 -1.440 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.430 -6.185 0.084 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -8.023 -5.901 0.756 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.347 -7.533 -2.193 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.331 -6.597 -3.343 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.250 -5.756 -2.207 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -7.057 -8.002 1.652 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -8.507 -8.348 0.680 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.889 -8.637 -0.002 1.00 0.00 H new ATOM 508 N PRO A 36 -11.118 -5.594 -0.861 1.00 0.00 N ATOM 509 CA PRO A 36 -12.293 -5.551 0.042 1.00 0.00 C ATOM 510 C PRO A 36 -12.159 -6.605 1.144 1.00 0.00 C ATOM 511 O PRO A 36 -13.013 -7.454 1.313 1.00 0.00 O ATOM 512 CB PRO A 36 -13.465 -5.871 -0.881 1.00 0.00 C ATOM 513 CG PRO A 36 -12.869 -6.647 -2.013 1.00 0.00 C ATOM 514 CD PRO A 36 -11.442 -6.182 -2.165 1.00 0.00 C ATOM 0 HA PRO A 36 -12.408 -4.594 0.552 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.228 -6.452 -0.363 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.946 -4.960 -1.238 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.906 -7.717 -1.808 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.429 -6.479 -2.933 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.776 -7.011 -2.405 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.344 -5.451 -2.968 1.00 0.00 H new ATOM 522 N GLY A 37 -11.092 -6.560 1.896 1.00 0.00 N ATOM 523 CA GLY A 37 -10.904 -7.560 2.985 1.00 0.00 C ATOM 524 C GLY A 37 -9.460 -7.508 3.485 1.00 0.00 C ATOM 525 O GLY A 37 -8.712 -6.607 3.161 1.00 0.00 O ATOM 0 H GLY A 37 -10.343 -5.874 1.803 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.591 -7.353 3.805 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.137 -8.560 2.619 1.00 0.00 H new ATOM 529 N ALA A 38 -9.059 -8.469 4.273 1.00 0.00 N ATOM 530 CA ALA A 38 -7.662 -8.472 4.793 1.00 0.00 C ATOM 531 C ALA A 38 -6.935 -9.746 4.357 1.00 0.00 C ATOM 532 O ALA A 38 -6.071 -10.247 5.049 1.00 0.00 O ATOM 533 CB ALA A 38 -7.804 -8.430 6.314 1.00 0.00 C ATOM 0 H ALA A 38 -9.638 -9.251 4.579 1.00 0.00 H new ATOM 0 HA ALA A 38 -7.081 -7.631 4.414 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -6.815 -8.430 6.772 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -8.339 -7.526 6.605 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -8.360 -9.305 6.652 1.00 0.00 H new ATOM 539 N THR A 39 -7.278 -10.274 3.214 1.00 0.00 N ATOM 540 CA THR A 39 -6.606 -11.516 2.736 1.00 0.00 C ATOM 541 C THR A 39 -6.131 -11.335 1.291 1.00 0.00 C ATOM 542 O THR A 39 -6.912 -11.373 0.360 1.00 0.00 O ATOM 543 CB THR A 39 -7.679 -12.602 2.821 1.00 0.00 C ATOM 544 OG1 THR A 39 -7.101 -13.860 2.500 1.00 0.00 O ATOM 545 CG2 THR A 39 -8.806 -12.289 1.836 1.00 0.00 C ATOM 0 H THR A 39 -7.994 -9.900 2.591 1.00 0.00 H new ATOM 0 HA THR A 39 -5.726 -11.768 3.328 1.00 0.00 H new ATOM 0 HB THR A 39 -8.085 -12.634 3.832 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.786 -14.558 2.555 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.570 -13.064 1.898 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.248 -11.324 2.083 1.00 0.00 H new ATOM 0 HG23 THR A 39 -8.405 -12.255 0.823 1.00 0.00 H new ATOM 553 N CYS A 40 -4.856 -11.138 1.097 1.00 0.00 N ATOM 554 CA CYS A 40 -4.329 -10.953 -0.286 1.00 0.00 C ATOM 555 C CYS A 40 -3.470 -12.153 -0.691 1.00 0.00 C ATOM 556 O CYS A 40 -2.891 -12.814 0.149 1.00 0.00 O ATOM 557 CB CYS A 40 -3.475 -9.687 -0.217 1.00 0.00 C ATOM 558 SG CYS A 40 -4.044 -8.504 -1.463 1.00 0.00 S ATOM 0 H CYS A 40 -4.155 -11.097 1.837 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.128 -10.870 -1.023 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.542 -9.244 0.777 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.427 -9.933 -0.386 1.00 0.00 H new ATOM 563 N PRO A 41 -3.417 -12.394 -1.972 1.00 0.00 N ATOM 564 CA PRO A 41 -2.620 -13.525 -2.500 1.00 0.00 C ATOM 565 C PRO A 41 -1.125 -13.195 -2.448 1.00 0.00 C ATOM 566 O PRO A 41 -0.687 -12.175 -2.941 1.00 0.00 O ATOM 567 CB PRO A 41 -3.097 -13.657 -3.943 1.00 0.00 C ATOM 568 CG PRO A 41 -3.615 -12.302 -4.309 1.00 0.00 C ATOM 569 CD PRO A 41 -4.088 -11.643 -3.038 1.00 0.00 C ATOM 0 HA PRO A 41 -2.749 -14.444 -1.928 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.282 -13.958 -4.601 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.876 -14.414 -4.033 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.834 -11.707 -4.782 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.432 -12.384 -5.026 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.818 -10.587 -3.012 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.172 -11.697 -2.941 1.00 0.00 H new ATOM 577 N GLY A 42 -0.339 -14.052 -1.853 1.00 0.00 N ATOM 578 CA GLY A 42 1.124 -13.786 -1.772 1.00 0.00 C ATOM 579 C GLY A 42 1.628 -13.299 -3.131 1.00 0.00 C ATOM 580 O GLY A 42 2.588 -12.560 -3.221 1.00 0.00 O ATOM 0 H GLY A 42 -0.647 -14.923 -1.421 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.327 -13.037 -1.007 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.654 -14.692 -1.479 1.00 0.00 H new ATOM 584 N ASP A 43 0.986 -13.709 -4.191 1.00 0.00 N ATOM 585 CA ASP A 43 1.425 -13.271 -5.548 1.00 0.00 C ATOM 586 C ASP A 43 1.554 -11.746 -5.600 1.00 0.00 C ATOM 587 O ASP A 43 2.425 -11.210 -6.258 1.00 0.00 O ATOM 588 CB ASP A 43 0.321 -13.748 -6.493 1.00 0.00 C ATOM 589 CG ASP A 43 0.631 -13.286 -7.917 1.00 0.00 C ATOM 590 OD1 ASP A 43 -0.040 -12.381 -8.385 1.00 0.00 O ATOM 591 OD2 ASP A 43 1.534 -13.845 -8.517 1.00 0.00 O ATOM 0 H ASP A 43 0.176 -14.329 -4.177 1.00 0.00 H new ATOM 0 HA ASP A 43 2.399 -13.679 -5.817 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.245 -14.835 -6.461 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -0.642 -13.352 -6.173 1.00 0.00 H new ATOM 596 N TYR A 44 0.692 -11.044 -4.917 1.00 0.00 N ATOM 597 CA TYR A 44 0.763 -9.554 -4.930 1.00 0.00 C ATOM 598 C TYR A 44 0.629 -9.003 -3.509 1.00 0.00 C ATOM 599 O TYR A 44 0.104 -7.929 -3.296 1.00 0.00 O ATOM 600 CB TYR A 44 -0.424 -9.113 -5.786 1.00 0.00 C ATOM 601 CG TYR A 44 -0.012 -7.959 -6.666 1.00 0.00 C ATOM 602 CD1 TYR A 44 -0.212 -6.643 -6.233 1.00 0.00 C ATOM 603 CD2 TYR A 44 0.569 -8.205 -7.915 1.00 0.00 C ATOM 604 CE1 TYR A 44 0.169 -5.573 -7.050 1.00 0.00 C ATOM 605 CE2 TYR A 44 0.951 -7.135 -8.732 1.00 0.00 C ATOM 606 CZ TYR A 44 0.750 -5.818 -8.299 1.00 0.00 C ATOM 607 OH TYR A 44 1.125 -4.763 -9.106 1.00 0.00 O ATOM 0 H TYR A 44 -0.059 -11.437 -4.350 1.00 0.00 H new ATOM 0 HA TYR A 44 1.712 -9.189 -5.323 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.772 -9.944 -6.399 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.256 -8.817 -5.147 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.660 -6.454 -5.269 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.723 -9.221 -8.248 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.015 -4.557 -6.716 1.00 0.00 H new ATOM 0 HE2 TYR A 44 1.400 -7.324 -9.696 1.00 0.00 H new ATOM 0 HH TYR A 44 1.513 -5.109 -9.937 1.00 0.00 H new ATOM 617 N ALA A 45 1.099 -9.731 -2.533 1.00 0.00 N ATOM 618 CA ALA A 45 0.996 -9.248 -1.127 1.00 0.00 C ATOM 619 C ALA A 45 2.381 -8.876 -0.591 1.00 0.00 C ATOM 620 O ALA A 45 3.137 -9.722 -0.156 1.00 0.00 O ATOM 621 CB ALA A 45 0.416 -10.429 -0.347 1.00 0.00 C ATOM 0 H ALA A 45 1.550 -10.639 -2.648 1.00 0.00 H new ATOM 0 HA ALA A 45 0.375 -8.357 -1.040 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.308 -10.154 0.702 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.560 -10.691 -0.756 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.086 -11.285 -0.431 1.00 0.00 H new ATOM 627 N ASN A 46 2.719 -7.615 -0.617 1.00 0.00 N ATOM 628 CA ASN A 46 4.056 -7.188 -0.109 1.00 0.00 C ATOM 629 C ASN A 46 3.984 -5.759 0.438 1.00 0.00 C ATOM 630 O ASN A 46 4.629 -5.496 1.439 1.00 0.00 O ATOM 631 CB ASN A 46 4.984 -7.251 -1.322 1.00 0.00 C ATOM 632 CG ASN A 46 6.087 -8.281 -1.069 1.00 0.00 C ATOM 633 OD1 ASN A 46 6.655 -8.328 0.004 1.00 0.00 O ATOM 634 ND2 ASN A 46 6.415 -9.114 -2.018 1.00 0.00 N ATOM 635 OXT ASN A 46 3.286 -4.954 -0.156 1.00 0.00 O ATOM 0 H ASN A 46 2.128 -6.862 -0.968 1.00 0.00 H new ATOM 0 HA ASN A 46 4.408 -7.822 0.705 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.417 -7.521 -2.213 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.423 -6.271 -1.508 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.148 -9.805 -1.859 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.938 -9.074 -2.919 1.00 0.00 H new TER 642 ASN A 46