USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 355 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 Set 1.1: A 25 CYS SG : rot -173:sc= -0.387 USER MOD Set 1.2: A 28 CYS SG : rot 133:sc= 0.745 USER MOD Set 1.3: A 52 CYS SG : rot -67:sc= 2.13 USER MOD Set 1.4: A 55 CYS SG : rot -34:sc= -0.223 USER MOD Set 2.1: A 9 CYS SG : rot 170:sc= -6.46! USER MOD Set 2.2: A 12 CYS SG : rot -100:sc= -2.17 USER MOD Set 2.3: A 33 HIS : no HD1:sc= -0.173 K(o=-10,f=-17!) USER MOD Set 2.4: A 36 CYS SG : rot -100:sc= -1.29 USER MOD Single : A 8 GLN : amide:sc= -0.034 X(o=-0.034,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -173:sc= -1.17 (180deg=-1.39) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.0147 USER MOD Single : A 46 HIS : no HD1:sc=-0.00179 X(o=-0.0018,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.0767 K(o=-0.077,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 66 N GLN A 8 -4.138 12.107 4.979 1.00 0.00 N ATOM 67 CA GLN A 8 -3.559 11.542 6.192 1.00 0.00 C ATOM 68 C GLN A 8 -3.688 10.022 6.200 1.00 0.00 C ATOM 69 O GLN A 8 -4.794 9.482 6.246 1.00 0.00 O ATOM 70 CB GLN A 8 -4.240 12.130 7.429 1.00 0.00 C ATOM 71 CG GLN A 8 -3.613 13.429 7.909 1.00 0.00 C ATOM 72 CD GLN A 8 -3.805 13.656 9.395 1.00 0.00 C ATOM 73 OE1 GLN A 8 -4.523 14.566 9.808 1.00 0.00 O ATOM 74 NE2 GLN A 8 -3.162 12.826 10.209 1.00 0.00 N ATOM 0 HA GLN A 8 -2.500 11.799 6.213 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.292 12.305 7.205 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.203 11.398 8.236 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -2.547 13.419 7.682 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.048 14.263 7.359 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -2.577 12.085 9.823 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -3.254 12.930 11.220 1.00 0.00 H new ATOM 83 N CYS A 9 -2.551 9.337 6.155 1.00 0.00 N ATOM 84 CA CYS A 9 -2.535 7.879 6.156 1.00 0.00 C ATOM 85 C CYS A 9 -2.987 7.331 7.507 1.00 0.00 C ATOM 86 O CYS A 9 -2.229 7.334 8.475 1.00 0.00 O ATOM 87 CB CYS A 9 -1.133 7.362 5.828 1.00 0.00 C ATOM 88 SG CYS A 9 -0.835 5.640 6.342 1.00 0.00 S ATOM 0 H CYS A 9 -1.627 9.768 6.117 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.230 7.533 5.391 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.970 7.442 4.753 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.398 8.006 6.311 1.00 0.00 H new ATOM 0 HG CYS A 9 0.289 5.225 5.838 1.00 0.00 H new ATOM 93 N GLY A 10 -4.230 6.862 7.563 1.00 0.00 N ATOM 94 CA GLY A 10 -4.762 6.317 8.799 1.00 0.00 C ATOM 95 C GLY A 10 -3.731 5.521 9.573 1.00 0.00 C ATOM 96 O GLY A 10 -3.709 5.551 10.803 1.00 0.00 O ATOM 0 H GLY A 10 -4.878 6.850 6.775 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.131 7.132 9.423 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.615 5.678 8.573 1.00 0.00 H new ATOM 100 N ALA A 11 -2.875 4.804 8.851 1.00 0.00 N ATOM 101 CA ALA A 11 -1.837 3.996 9.478 1.00 0.00 C ATOM 102 C ALA A 11 -0.971 4.840 10.407 1.00 0.00 C ATOM 103 O ALA A 11 -0.857 4.552 11.599 1.00 0.00 O ATOM 104 CB ALA A 11 -0.977 3.325 8.417 1.00 0.00 C ATOM 0 H ALA A 11 -2.881 4.767 7.832 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.323 3.226 10.077 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.206 2.725 8.900 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.601 2.683 7.796 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.507 4.086 7.794 1.00 0.00 H new ATOM 110 N CYS A 12 -0.360 5.883 9.854 1.00 0.00 N ATOM 111 CA CYS A 12 0.498 6.768 10.633 1.00 0.00 C ATOM 112 C CYS A 12 0.008 8.211 10.548 1.00 0.00 C ATOM 113 O CYS A 12 -0.069 8.912 11.557 1.00 0.00 O ATOM 114 CB CYS A 12 1.942 6.678 10.138 1.00 0.00 C ATOM 115 SG CYS A 12 2.179 7.252 8.425 1.00 0.00 S ATOM 0 H CYS A 12 -0.443 6.136 8.869 1.00 0.00 H new ATOM 0 HA CYS A 12 0.458 6.449 11.675 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.578 7.267 10.798 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.276 5.643 10.213 1.00 0.00 H new ATOM 0 HG CYS A 12 2.239 6.227 7.628 1.00 0.00 H new ATOM 120 N GLY A 13 -0.321 8.649 9.337 1.00 0.00 N ATOM 121 CA GLY A 13 -0.799 10.005 9.143 1.00 0.00 C ATOM 122 C GLY A 13 0.330 11.017 9.101 1.00 0.00 C ATOM 123 O GLY A 13 0.510 11.792 10.039 1.00 0.00 O ATOM 0 H GLY A 13 -0.265 8.089 8.487 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.365 10.058 8.213 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.485 10.264 9.949 1.00 0.00 H new ATOM 127 N GLU A 14 1.091 11.007 8.012 1.00 0.00 N ATOM 128 CA GLU A 14 2.210 11.930 7.854 1.00 0.00 C ATOM 129 C GLU A 14 1.832 13.092 6.940 1.00 0.00 C ATOM 130 O GLU A 14 0.733 13.128 6.387 1.00 0.00 O ATOM 131 CB GLU A 14 3.428 11.197 7.289 1.00 0.00 C ATOM 132 CG GLU A 14 4.164 10.356 8.319 1.00 0.00 C ATOM 133 CD GLU A 14 5.597 10.065 7.917 1.00 0.00 C ATOM 134 OE1 GLU A 14 5.889 10.084 6.703 1.00 0.00 O ATOM 135 OE2 GLU A 14 6.426 9.817 8.817 1.00 0.00 O ATOM 0 H GLU A 14 0.954 10.371 7.226 1.00 0.00 H new ATOM 0 HA GLU A 14 2.460 12.330 8.837 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.107 10.554 6.470 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.119 11.928 6.868 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.158 10.874 9.278 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.632 9.415 8.462 1.00 0.00 H new ATOM 142 N SER A 15 2.751 14.040 6.787 1.00 0.00 N ATOM 143 CA SER A 15 2.514 15.206 5.944 1.00 0.00 C ATOM 144 C SER A 15 2.618 14.838 4.467 1.00 0.00 C ATOM 145 O SER A 15 3.207 13.818 4.110 1.00 0.00 O ATOM 146 CB SER A 15 3.513 16.315 6.278 1.00 0.00 C ATOM 147 OG SER A 15 2.958 17.594 6.028 1.00 0.00 O ATOM 0 H SER A 15 3.667 14.023 7.236 1.00 0.00 H new ATOM 0 HA SER A 15 1.504 15.567 6.140 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.806 16.241 7.325 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.417 16.185 5.684 1.00 0.00 H new ATOM 0 HG SER A 15 3.616 18.285 6.251 1.00 0.00 H new ATOM 153 N TYR A 16 2.043 15.677 3.613 1.00 0.00 N ATOM 154 CA TYR A 16 2.069 15.441 2.175 1.00 0.00 C ATOM 155 C TYR A 16 3.448 14.969 1.725 1.00 0.00 C ATOM 156 O TYR A 16 4.466 15.558 2.086 1.00 0.00 O ATOM 157 CB TYR A 16 1.682 16.714 1.420 1.00 0.00 C ATOM 158 CG TYR A 16 1.465 16.499 -0.060 1.00 0.00 C ATOM 159 CD1 TYR A 16 0.488 15.624 -0.519 1.00 0.00 C ATOM 160 CD2 TYR A 16 2.238 17.169 -1.001 1.00 0.00 C ATOM 161 CE1 TYR A 16 0.287 15.423 -1.871 1.00 0.00 C ATOM 162 CE2 TYR A 16 2.043 16.975 -2.354 1.00 0.00 C ATOM 163 CZ TYR A 16 1.067 16.102 -2.785 1.00 0.00 C ATOM 164 OH TYR A 16 0.870 15.905 -4.133 1.00 0.00 O ATOM 0 H TYR A 16 1.553 16.527 3.892 1.00 0.00 H new ATOM 0 HA TYR A 16 1.345 14.658 1.948 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.770 17.122 1.857 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.464 17.461 1.559 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.125 15.092 0.193 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.004 17.853 -0.668 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.476 14.738 -2.211 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.652 17.505 -3.071 1.00 0.00 H new ATOM 0 HH TYR A 16 1.500 16.459 -4.640 1.00 0.00 H new ATOM 174 N ALA A 17 3.472 13.902 0.933 1.00 0.00 N ATOM 175 CA ALA A 17 4.724 13.351 0.431 1.00 0.00 C ATOM 176 C ALA A 17 4.678 13.174 -1.083 1.00 0.00 C ATOM 177 O ALA A 17 3.613 12.953 -1.659 1.00 0.00 O ATOM 178 CB ALA A 17 5.027 12.024 1.110 1.00 0.00 C ATOM 0 H ALA A 17 2.638 13.402 0.625 1.00 0.00 H new ATOM 0 HA ALA A 17 5.522 14.056 0.664 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.965 11.624 0.725 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.112 12.177 2.186 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.221 11.319 0.906 1.00 0.00 H new ATOM 184 N ALA A 18 5.839 13.272 -1.722 1.00 0.00 N ATOM 185 CA ALA A 18 5.931 13.121 -3.169 1.00 0.00 C ATOM 186 C ALA A 18 6.668 11.839 -3.541 1.00 0.00 C ATOM 187 O ALA A 18 6.198 11.061 -4.371 1.00 0.00 O ATOM 188 CB ALA A 18 6.624 14.328 -3.782 1.00 0.00 C ATOM 0 H ALA A 18 6.730 13.455 -1.260 1.00 0.00 H new ATOM 0 HA ALA A 18 4.919 13.056 -3.568 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.686 14.202 -4.863 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.055 15.229 -3.554 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.629 14.419 -3.369 1.00 0.00 H new ATOM 194 N ASP A 19 7.824 11.626 -2.924 1.00 0.00 N ATOM 195 CA ASP A 19 8.626 10.438 -3.190 1.00 0.00 C ATOM 196 C ASP A 19 7.971 9.195 -2.595 1.00 0.00 C ATOM 197 O ASP A 19 7.826 8.176 -3.268 1.00 0.00 O ATOM 198 CB ASP A 19 10.035 10.609 -2.622 1.00 0.00 C ATOM 199 CG ASP A 19 10.025 11.088 -1.183 1.00 0.00 C ATOM 200 OD1 ASP A 19 9.719 10.272 -0.288 1.00 0.00 O ATOM 201 OD2 ASP A 19 10.324 12.278 -0.952 1.00 0.00 O ATOM 0 H ASP A 19 8.227 12.261 -2.235 1.00 0.00 H new ATOM 0 HA ASP A 19 8.692 10.310 -4.270 1.00 0.00 H new ATOM 0 HB2 ASP A 19 10.566 9.659 -2.682 1.00 0.00 H new ATOM 0 HB3 ASP A 19 10.587 11.321 -3.235 1.00 0.00 H new ATOM 206 N GLU A 20 7.580 9.289 -1.328 1.00 0.00 N ATOM 207 CA GLU A 20 6.942 8.171 -0.641 1.00 0.00 C ATOM 208 C GLU A 20 5.904 7.503 -1.538 1.00 0.00 C ATOM 209 O GLU A 20 5.257 8.160 -2.354 1.00 0.00 O ATOM 210 CB GLU A 20 6.282 8.649 0.654 1.00 0.00 C ATOM 211 CG GLU A 20 7.276 9.039 1.735 1.00 0.00 C ATOM 212 CD GLU A 20 6.710 8.877 3.133 1.00 0.00 C ATOM 213 OE1 GLU A 20 6.367 7.736 3.506 1.00 0.00 O ATOM 214 OE2 GLU A 20 6.611 9.893 3.853 1.00 0.00 O ATOM 0 H GLU A 20 7.693 10.126 -0.757 1.00 0.00 H new ATOM 0 HA GLU A 20 7.712 7.439 -0.398 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.644 9.505 0.433 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.635 7.859 1.035 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.173 8.427 1.637 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.580 10.075 1.588 1.00 0.00 H new ATOM 221 N PHE A 21 5.751 6.192 -1.381 1.00 0.00 N ATOM 222 CA PHE A 21 4.793 5.434 -2.176 1.00 0.00 C ATOM 223 C PHE A 21 3.535 5.129 -1.368 1.00 0.00 C ATOM 224 O PHE A 21 3.595 4.466 -0.332 1.00 0.00 O ATOM 225 CB PHE A 21 5.425 4.130 -2.668 1.00 0.00 C ATOM 226 CG PHE A 21 4.430 3.025 -2.882 1.00 0.00 C ATOM 227 CD1 PHE A 21 3.313 3.225 -3.678 1.00 0.00 C ATOM 228 CD2 PHE A 21 4.612 1.787 -2.288 1.00 0.00 C ATOM 229 CE1 PHE A 21 2.396 2.211 -3.878 1.00 0.00 C ATOM 230 CE2 PHE A 21 3.698 0.768 -2.485 1.00 0.00 C ATOM 231 CZ PHE A 21 2.589 0.981 -3.280 1.00 0.00 C ATOM 0 H PHE A 21 6.278 5.633 -0.710 1.00 0.00 H new ATOM 0 HA PHE A 21 4.512 6.041 -3.036 1.00 0.00 H new ATOM 0 HB2 PHE A 21 5.951 4.321 -3.603 1.00 0.00 H new ATOM 0 HB3 PHE A 21 6.171 3.801 -1.944 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.158 4.185 -4.148 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.477 1.616 -1.664 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.530 2.380 -4.501 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.851 -0.193 -2.018 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.874 0.187 -3.434 1.00 0.00 H new ATOM 241 N TRP A 22 2.397 5.619 -1.848 1.00 0.00 N ATOM 242 CA TRP A 22 1.125 5.400 -1.171 1.00 0.00 C ATOM 243 C TRP A 22 0.321 4.304 -1.862 1.00 0.00 C ATOM 244 O TRP A 22 0.493 4.056 -3.056 1.00 0.00 O ATOM 245 CB TRP A 22 0.315 6.697 -1.131 1.00 0.00 C ATOM 246 CG TRP A 22 1.064 7.847 -0.529 1.00 0.00 C ATOM 247 CD1 TRP A 22 2.216 8.409 -0.998 1.00 0.00 C ATOM 248 CD2 TRP A 22 0.713 8.573 0.654 1.00 0.00 C ATOM 249 NE1 TRP A 22 2.603 9.441 -0.178 1.00 0.00 N ATOM 250 CE2 TRP A 22 1.697 9.563 0.842 1.00 0.00 C ATOM 251 CE3 TRP A 22 -0.338 8.485 1.571 1.00 0.00 C ATOM 252 CZ2 TRP A 22 1.660 10.455 1.911 1.00 0.00 C ATOM 253 CZ3 TRP A 22 -0.373 9.371 2.631 1.00 0.00 C ATOM 254 CH2 TRP A 22 0.620 10.346 2.793 1.00 0.00 C ATOM 0 H TRP A 22 2.330 6.170 -2.703 1.00 0.00 H new ATOM 0 HA TRP A 22 1.336 5.080 -0.150 1.00 0.00 H new ATOM 0 HB2 TRP A 22 0.014 6.960 -2.145 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -0.598 6.529 -0.560 1.00 0.00 H new ATOM 0 HD1 TRP A 22 2.745 8.089 -1.883 1.00 0.00 H new ATOM 0 HE1 TRP A 22 3.431 10.022 -0.308 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -1.109 7.738 1.453 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 2.425 11.206 2.039 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -1.180 9.311 3.347 1.00 0.00 H new ATOM 0 HH2 TRP A 22 0.563 11.025 3.631 1.00 0.00 H new ATOM 265 N ILE A 23 -0.557 3.653 -1.107 1.00 0.00 N ATOM 266 CA ILE A 23 -1.388 2.586 -1.649 1.00 0.00 C ATOM 267 C ILE A 23 -2.820 3.061 -1.866 1.00 0.00 C ATOM 268 O ILE A 23 -3.272 4.015 -1.232 1.00 0.00 O ATOM 269 CB ILE A 23 -1.401 1.356 -0.721 1.00 0.00 C ATOM 270 CG1 ILE A 23 -2.379 1.574 0.435 1.00 0.00 C ATOM 271 CG2 ILE A 23 -0.003 1.076 -0.193 1.00 0.00 C ATOM 272 CD1 ILE A 23 -3.790 1.123 0.127 1.00 0.00 C ATOM 0 H ILE A 23 -0.711 3.846 -0.117 1.00 0.00 H new ATOM 0 HA ILE A 23 -0.953 2.303 -2.607 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.731 0.490 -1.294 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.018 1.037 1.312 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -2.393 2.633 0.693 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -0.029 0.204 0.461 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.670 0.883 -1.029 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.354 1.940 0.368 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -4.428 1.308 0.991 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -4.171 1.678 -0.730 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -3.790 0.057 -0.102 1.00 0.00 H new ATOM 284 N CYS A 24 -3.531 2.388 -2.765 1.00 0.00 N ATOM 285 CA CYS A 24 -4.914 2.740 -3.066 1.00 0.00 C ATOM 286 C CYS A 24 -5.845 1.562 -2.801 1.00 0.00 C ATOM 287 O CYS A 24 -5.734 0.513 -3.437 1.00 0.00 O ATOM 288 CB CYS A 24 -5.042 3.190 -4.522 1.00 0.00 C ATOM 289 SG CYS A 24 -6.734 3.583 -5.026 1.00 0.00 S ATOM 0 H CYS A 24 -3.172 1.596 -3.298 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.204 3.563 -2.412 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.415 4.068 -4.676 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.654 2.404 -5.170 1.00 0.00 H new ATOM 0 HG CYS A 24 -6.740 3.955 -6.272 1.00 0.00 H new ATOM 295 N CYS A 25 -6.763 1.740 -1.856 1.00 0.00 N ATOM 296 CA CYS A 25 -7.713 0.692 -1.505 1.00 0.00 C ATOM 297 C CYS A 25 -8.977 0.797 -2.352 1.00 0.00 C ATOM 298 O CYS A 25 -9.271 1.849 -2.920 1.00 0.00 O ATOM 299 CB CYS A 25 -8.072 0.777 -0.020 1.00 0.00 C ATOM 300 SG CYS A 25 -9.404 -0.357 0.489 1.00 0.00 S ATOM 0 H CYS A 25 -6.868 2.601 -1.320 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.243 -0.271 -1.704 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.181 0.563 0.571 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.371 1.799 0.213 1.00 0.00 H new ATOM 0 HG CYS A 25 -9.736 -0.111 1.721 1.00 0.00 H new ATOM 305 N ASP A 26 -9.722 -0.300 -2.432 1.00 0.00 N ATOM 306 CA ASP A 26 -10.956 -0.332 -3.208 1.00 0.00 C ATOM 307 C ASP A 26 -12.167 -0.083 -2.315 1.00 0.00 C ATOM 308 O ASP A 26 -13.100 0.625 -2.698 1.00 0.00 O ATOM 309 CB ASP A 26 -11.101 -1.678 -3.921 1.00 0.00 C ATOM 310 CG ASP A 26 -10.398 -1.700 -5.264 1.00 0.00 C ATOM 311 OD1 ASP A 26 -9.377 -0.995 -5.411 1.00 0.00 O ATOM 312 OD2 ASP A 26 -10.867 -2.424 -6.167 1.00 0.00 O ATOM 0 H ASP A 26 -9.493 -1.179 -1.969 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.907 0.462 -3.953 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -10.694 -2.467 -3.288 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -12.159 -1.898 -4.064 1.00 0.00 H new ATOM 317 N LEU A 27 -12.147 -0.670 -1.123 1.00 0.00 N ATOM 318 CA LEU A 27 -13.244 -0.512 -0.174 1.00 0.00 C ATOM 319 C LEU A 27 -13.300 0.915 0.362 1.00 0.00 C ATOM 320 O LEU A 27 -14.254 1.649 0.104 1.00 0.00 O ATOM 321 CB LEU A 27 -13.088 -1.499 0.984 1.00 0.00 C ATOM 322 CG LEU A 27 -13.512 -2.940 0.700 1.00 0.00 C ATOM 323 CD1 LEU A 27 -12.685 -3.913 1.527 1.00 0.00 C ATOM 324 CD2 LEU A 27 -14.996 -3.125 0.982 1.00 0.00 C ATOM 0 H LEU A 27 -11.384 -1.259 -0.791 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.177 -0.720 -0.697 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -12.043 -1.503 1.293 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -13.669 -1.131 1.830 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.334 -3.149 -0.355 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -13.001 -4.934 1.312 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.630 -3.799 1.276 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -12.830 -3.704 2.587 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -15.280 -4.157 0.774 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.199 -2.896 2.028 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -15.574 -2.455 0.346 1.00 0.00 H new ATOM 336 N CYS A 28 -12.270 1.302 1.108 1.00 0.00 N ATOM 337 CA CYS A 28 -12.200 2.641 1.680 1.00 0.00 C ATOM 338 C CYS A 28 -11.672 3.642 0.656 1.00 0.00 C ATOM 339 O CYS A 28 -12.242 4.718 0.475 1.00 0.00 O ATOM 340 CB CYS A 28 -11.304 2.642 2.920 1.00 0.00 C ATOM 341 SG CYS A 28 -11.223 1.039 3.780 1.00 0.00 S ATOM 0 H CYS A 28 -11.472 0.707 1.330 1.00 0.00 H new ATOM 0 HA CYS A 28 -13.208 2.940 1.968 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -10.296 2.936 2.627 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -11.667 3.398 3.617 1.00 0.00 H new ATOM 0 HG CYS A 28 -9.983 0.751 4.046 1.00 0.00 H new ATOM 346 N GLU A 29 -10.581 3.279 -0.010 1.00 0.00 N ATOM 347 CA GLU A 29 -9.976 4.146 -1.014 1.00 0.00 C ATOM 348 C GLU A 29 -9.273 5.332 -0.359 1.00 0.00 C ATOM 349 O GLU A 29 -9.398 6.469 -0.812 1.00 0.00 O ATOM 350 CB GLU A 29 -11.039 4.648 -1.994 1.00 0.00 C ATOM 351 CG GLU A 29 -10.512 4.874 -3.401 1.00 0.00 C ATOM 352 CD GLU A 29 -11.376 5.830 -4.201 1.00 0.00 C ATOM 353 OE1 GLU A 29 -12.007 6.716 -3.587 1.00 0.00 O ATOM 354 OE2 GLU A 29 -11.420 5.693 -5.441 1.00 0.00 O ATOM 0 H GLU A 29 -10.098 2.391 0.127 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.234 3.563 -1.560 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.855 3.927 -2.032 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -11.456 5.582 -1.617 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.497 5.267 -3.346 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.456 3.918 -3.922 1.00 0.00 H new ATOM 361 N MET A 30 -8.536 5.056 0.712 1.00 0.00 N ATOM 362 CA MET A 30 -7.813 6.099 1.431 1.00 0.00 C ATOM 363 C MET A 30 -6.386 6.229 0.909 1.00 0.00 C ATOM 364 O MET A 30 -6.007 5.571 -0.060 1.00 0.00 O ATOM 365 CB MET A 30 -7.795 5.797 2.930 1.00 0.00 C ATOM 366 CG MET A 30 -9.140 6.001 3.608 1.00 0.00 C ATOM 367 SD MET A 30 -9.122 5.522 5.346 1.00 0.00 S ATOM 368 CE MET A 30 -7.963 6.712 6.014 1.00 0.00 C ATOM 0 H MET A 30 -8.424 4.120 1.101 1.00 0.00 H new ATOM 0 HA MET A 30 -8.329 7.045 1.265 1.00 0.00 H new ATOM 0 HB2 MET A 30 -7.474 4.766 3.081 1.00 0.00 H new ATOM 0 HB3 MET A 30 -7.054 6.435 3.412 1.00 0.00 H new ATOM 0 HG2 MET A 30 -9.428 7.049 3.527 1.00 0.00 H new ATOM 0 HG3 MET A 30 -9.899 5.421 3.083 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.750 6.468 7.055 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.038 6.682 5.438 1.00 0.00 H new ATOM 0 HE3 MET A 30 -8.394 7.711 5.957 1.00 0.00 H new ATOM 378 N TRP A 31 -5.600 7.081 1.557 1.00 0.00 N ATOM 379 CA TRP A 31 -4.214 7.297 1.157 1.00 0.00 C ATOM 380 C TRP A 31 -3.253 6.810 2.237 1.00 0.00 C ATOM 381 O TRP A 31 -2.904 7.556 3.152 1.00 0.00 O ATOM 382 CB TRP A 31 -3.969 8.779 0.871 1.00 0.00 C ATOM 383 CG TRP A 31 -4.754 9.296 -0.296 1.00 0.00 C ATOM 384 CD1 TRP A 31 -5.834 10.132 -0.252 1.00 0.00 C ATOM 385 CD2 TRP A 31 -4.523 9.009 -1.680 1.00 0.00 C ATOM 386 NE1 TRP A 31 -6.287 10.382 -1.525 1.00 0.00 N ATOM 387 CE2 TRP A 31 -5.499 9.706 -2.419 1.00 0.00 C ATOM 388 CE3 TRP A 31 -3.585 8.234 -2.367 1.00 0.00 C ATOM 389 CZ2 TRP A 31 -5.563 9.647 -3.809 1.00 0.00 C ATOM 390 CZ3 TRP A 31 -3.649 8.177 -3.746 1.00 0.00 C ATOM 391 CH2 TRP A 31 -4.632 8.880 -4.455 1.00 0.00 C ATOM 0 H TRP A 31 -5.898 7.633 2.361 1.00 0.00 H new ATOM 0 HA TRP A 31 -4.031 6.723 0.248 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -4.224 9.360 1.757 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -2.907 8.935 0.683 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.268 10.537 0.650 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -7.081 10.975 -1.765 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -2.823 7.689 -1.829 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.320 10.187 -4.357 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.929 7.580 -4.287 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -4.655 8.815 -5.533 1.00 0.00 H new ATOM 402 N PHE A 32 -2.830 5.555 2.124 1.00 0.00 N ATOM 403 CA PHE A 32 -1.910 4.969 3.092 1.00 0.00 C ATOM 404 C PHE A 32 -0.495 4.904 2.527 1.00 0.00 C ATOM 405 O PHE A 32 -0.227 5.406 1.435 1.00 0.00 O ATOM 406 CB PHE A 32 -2.378 3.567 3.488 1.00 0.00 C ATOM 407 CG PHE A 32 -3.810 3.518 3.939 1.00 0.00 C ATOM 408 CD1 PHE A 32 -4.279 4.403 4.896 1.00 0.00 C ATOM 409 CD2 PHE A 32 -4.687 2.586 3.407 1.00 0.00 C ATOM 410 CE1 PHE A 32 -5.597 4.361 5.313 1.00 0.00 C ATOM 411 CE2 PHE A 32 -6.005 2.540 3.820 1.00 0.00 C ATOM 412 CZ PHE A 32 -6.460 3.427 4.775 1.00 0.00 C ATOM 0 H PHE A 32 -3.109 4.925 1.372 1.00 0.00 H new ATOM 0 HA PHE A 32 -1.900 5.605 3.977 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.250 2.896 2.638 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -1.740 3.192 4.289 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -3.608 5.134 5.321 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.336 1.888 2.661 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -5.951 5.058 6.058 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.679 1.810 3.396 1.00 0.00 H new ATOM 0 HZ PHE A 32 -7.489 3.390 5.101 1.00 0.00 H new ATOM 422 N HIS A 33 0.409 4.283 3.279 1.00 0.00 N ATOM 423 CA HIS A 33 1.798 4.153 2.854 1.00 0.00 C ATOM 424 C HIS A 33 2.137 2.697 2.548 1.00 0.00 C ATOM 425 O HIS A 33 1.804 1.797 3.317 1.00 0.00 O ATOM 426 CB HIS A 33 2.737 4.692 3.934 1.00 0.00 C ATOM 427 CG HIS A 33 2.724 6.185 4.047 1.00 0.00 C ATOM 428 ND1 HIS A 33 2.373 6.849 5.203 1.00 0.00 N ATOM 429 CD2 HIS A 33 3.025 7.144 3.140 1.00 0.00 C ATOM 430 CE1 HIS A 33 2.456 8.152 5.002 1.00 0.00 C ATOM 431 NE2 HIS A 33 2.850 8.358 3.758 1.00 0.00 N ATOM 0 H HIS A 33 0.204 3.862 4.185 1.00 0.00 H new ATOM 0 HA HIS A 33 1.931 4.738 1.944 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.458 4.261 4.895 1.00 0.00 H new ATOM 0 HB3 HIS A 33 3.753 4.361 3.719 1.00 0.00 H new ATOM 0 HD2 HIS A 33 3.343 6.984 2.120 1.00 0.00 H new ATOM 0 HE1 HIS A 33 2.239 8.919 5.731 1.00 0.00 H new ATOM 0 HE2 HIS A 33 3.000 9.270 3.327 1.00 0.00 H new ATOM 439 N GLY A 34 2.803 2.474 1.419 1.00 0.00 N ATOM 440 CA GLY A 34 3.176 1.126 1.032 1.00 0.00 C ATOM 441 C GLY A 34 3.624 0.286 2.211 1.00 0.00 C ATOM 442 O GLY A 34 3.016 -0.738 2.521 1.00 0.00 O ATOM 0 H GLY A 34 3.091 3.203 0.766 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.328 0.643 0.547 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.979 1.172 0.297 1.00 0.00 H new ATOM 446 N LYS A 35 4.693 0.720 2.872 1.00 0.00 N ATOM 447 CA LYS A 35 5.224 0.002 4.024 1.00 0.00 C ATOM 448 C LYS A 35 4.153 -0.174 5.096 1.00 0.00 C ATOM 449 O LYS A 35 4.016 -1.250 5.680 1.00 0.00 O ATOM 450 CB LYS A 35 6.426 0.749 4.607 1.00 0.00 C ATOM 451 CG LYS A 35 6.076 2.113 5.178 1.00 0.00 C ATOM 452 CD LYS A 35 7.319 2.873 5.608 1.00 0.00 C ATOM 453 CE LYS A 35 6.972 4.258 6.131 1.00 0.00 C ATOM 454 NZ LYS A 35 8.190 5.036 6.492 1.00 0.00 N ATOM 0 H LYS A 35 5.208 1.566 2.629 1.00 0.00 H new ATOM 0 HA LYS A 35 5.544 -0.985 3.690 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.876 0.140 5.392 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.179 0.873 3.829 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.534 2.693 4.431 1.00 0.00 H new ATOM 0 HG3 LYS A 35 5.410 1.991 6.032 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.841 2.311 6.382 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.002 2.962 4.764 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.406 4.801 5.374 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.328 4.165 7.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 7.911 5.974 6.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.718 4.531 7.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.793 5.147 5.652 1.00 0.00 H new ATOM 468 N CYS A 36 3.395 0.887 5.349 1.00 0.00 N ATOM 469 CA CYS A 36 2.335 0.850 6.350 1.00 0.00 C ATOM 470 C CYS A 36 1.370 -0.300 6.077 1.00 0.00 C ATOM 471 O CYS A 36 1.060 -1.090 6.969 1.00 0.00 O ATOM 472 CB CYS A 36 1.574 2.177 6.366 1.00 0.00 C ATOM 473 SG CYS A 36 2.367 3.477 7.366 1.00 0.00 S ATOM 0 H CYS A 36 3.495 1.784 4.874 1.00 0.00 H new ATOM 0 HA CYS A 36 2.795 0.691 7.325 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.468 2.535 5.342 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.568 2.002 6.748 1.00 0.00 H new ATOM 0 HG CYS A 36 1.778 3.555 8.522 1.00 0.00 H new ATOM 478 N VAL A 37 0.898 -0.388 4.838 1.00 0.00 N ATOM 479 CA VAL A 37 -0.031 -1.441 4.446 1.00 0.00 C ATOM 480 C VAL A 37 0.700 -2.756 4.204 1.00 0.00 C ATOM 481 O VAL A 37 0.129 -3.708 3.671 1.00 0.00 O ATOM 482 CB VAL A 37 -0.811 -1.058 3.174 1.00 0.00 C ATOM 483 CG1 VAL A 37 0.053 -1.257 1.938 1.00 0.00 C ATOM 484 CG2 VAL A 37 -2.095 -1.866 3.073 1.00 0.00 C ATOM 0 H VAL A 37 1.144 0.258 4.088 1.00 0.00 H new ATOM 0 HA VAL A 37 -0.734 -1.565 5.270 1.00 0.00 H new ATOM 0 HB VAL A 37 -1.077 -0.003 3.236 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.515 -0.981 1.049 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.941 -0.630 2.010 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.352 -2.303 1.868 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -2.633 -1.582 2.169 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.854 -2.928 3.034 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.719 -1.667 3.944 1.00 0.00 H new ATOM 494 N LYS A 38 1.968 -2.804 4.599 1.00 0.00 N ATOM 495 CA LYS A 38 2.779 -4.003 4.427 1.00 0.00 C ATOM 496 C LYS A 38 2.904 -4.369 2.952 1.00 0.00 C ATOM 497 O LYS A 38 2.665 -5.513 2.564 1.00 0.00 O ATOM 498 CB LYS A 38 2.169 -5.172 5.204 1.00 0.00 C ATOM 499 CG LYS A 38 2.593 -5.221 6.662 1.00 0.00 C ATOM 500 CD LYS A 38 3.859 -6.040 6.847 1.00 0.00 C ATOM 501 CE LYS A 38 3.568 -7.532 6.814 1.00 0.00 C ATOM 502 NZ LYS A 38 4.759 -8.339 7.197 1.00 0.00 N ATOM 0 H LYS A 38 2.456 -2.025 5.041 1.00 0.00 H new ATOM 0 HA LYS A 38 3.776 -3.796 4.817 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.082 -5.104 5.153 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.453 -6.107 4.720 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.757 -4.208 7.028 1.00 0.00 H new ATOM 0 HG3 LYS A 38 1.790 -5.650 7.261 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.573 -5.790 6.062 1.00 0.00 H new ATOM 0 HD3 LYS A 38 4.326 -5.780 7.797 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.744 -7.756 7.492 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.243 -7.816 5.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.519 -9.350 7.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.537 -8.145 6.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.054 -8.086 8.162 1.00 0.00 H new ATOM 516 N ILE A 39 3.281 -3.391 2.134 1.00 0.00 N ATOM 517 CA ILE A 39 3.439 -3.612 0.702 1.00 0.00 C ATOM 518 C ILE A 39 4.630 -2.834 0.154 1.00 0.00 C ATOM 519 O ILE A 39 4.655 -1.603 0.197 1.00 0.00 O ATOM 520 CB ILE A 39 2.173 -3.205 -0.074 1.00 0.00 C ATOM 521 CG1 ILE A 39 1.076 -4.255 0.109 1.00 0.00 C ATOM 522 CG2 ILE A 39 2.493 -3.018 -1.550 1.00 0.00 C ATOM 523 CD1 ILE A 39 -0.269 -3.826 -0.436 1.00 0.00 C ATOM 0 H ILE A 39 3.482 -2.439 2.439 1.00 0.00 H new ATOM 0 HA ILE A 39 3.611 -4.680 0.565 1.00 0.00 H new ATOM 0 HB ILE A 39 1.812 -2.256 0.323 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.381 -5.178 -0.385 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.974 -4.480 1.171 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.588 -2.730 -2.085 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.245 -2.237 -1.663 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.876 -3.952 -1.961 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.998 -4.619 -0.272 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.597 -2.921 0.075 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.182 -3.629 -1.504 1.00 0.00 H new ATOM 535 N THR A 40 5.617 -3.559 -0.363 1.00 0.00 N ATOM 536 CA THR A 40 6.812 -2.937 -0.920 1.00 0.00 C ATOM 537 C THR A 40 6.483 -2.151 -2.185 1.00 0.00 C ATOM 538 O THR A 40 5.490 -2.410 -2.865 1.00 0.00 O ATOM 539 CB THR A 40 7.891 -3.987 -1.248 1.00 0.00 C ATOM 540 OG1 THR A 40 7.289 -5.136 -1.853 1.00 0.00 O ATOM 541 CG2 THR A 40 8.640 -4.403 0.010 1.00 0.00 C ATOM 0 H THR A 40 5.612 -4.578 -0.408 1.00 0.00 H new ATOM 0 HA THR A 40 7.197 -2.256 -0.161 1.00 0.00 H new ATOM 0 HB THR A 40 8.601 -3.541 -1.945 1.00 0.00 H new ATOM 0 HG1 THR A 40 7.982 -5.798 -2.060 1.00 0.00 H new ATOM 0 HG21 THR A 40 9.397 -5.145 -0.246 1.00 0.00 H new ATOM 0 HG22 THR A 40 9.122 -3.531 0.452 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.939 -4.832 0.726 1.00 0.00 H new ATOM 549 N PRO A 41 7.336 -1.169 -2.510 1.00 0.00 N ATOM 550 CA PRO A 41 7.158 -0.326 -3.696 1.00 0.00 C ATOM 551 C PRO A 41 7.393 -1.093 -4.993 1.00 0.00 C ATOM 552 O PRO A 41 7.042 -0.623 -6.075 1.00 0.00 O ATOM 553 CB PRO A 41 8.218 0.764 -3.519 1.00 0.00 C ATOM 554 CG PRO A 41 9.266 0.138 -2.665 1.00 0.00 C ATOM 555 CD PRO A 41 8.541 -0.805 -1.745 1.00 0.00 C ATOM 0 HA PRO A 41 6.141 0.058 -3.774 1.00 0.00 H new ATOM 0 HB2 PRO A 41 8.626 1.079 -4.479 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.798 1.651 -3.044 1.00 0.00 H new ATOM 0 HG2 PRO A 41 9.998 -0.395 -3.272 1.00 0.00 H new ATOM 0 HG3 PRO A 41 9.811 0.894 -2.099 1.00 0.00 H new ATOM 0 HD2 PRO A 41 9.146 -1.680 -1.508 1.00 0.00 H new ATOM 0 HD3 PRO A 41 8.287 -0.327 -0.799 1.00 0.00 H new ATOM 563 N ALA A 42 7.989 -2.275 -4.876 1.00 0.00 N ATOM 564 CA ALA A 42 8.269 -3.108 -6.039 1.00 0.00 C ATOM 565 C ALA A 42 7.130 -4.087 -6.300 1.00 0.00 C ATOM 566 O ALA A 42 6.746 -4.316 -7.447 1.00 0.00 O ATOM 567 CB ALA A 42 9.579 -3.857 -5.849 1.00 0.00 C ATOM 0 H ALA A 42 8.287 -2.677 -3.987 1.00 0.00 H new ATOM 0 HA ALA A 42 8.359 -2.457 -6.908 1.00 0.00 H new ATOM 0 HB1 ALA A 42 9.775 -4.475 -6.725 1.00 0.00 H new ATOM 0 HB2 ALA A 42 10.392 -3.142 -5.720 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.510 -4.492 -4.965 1.00 0.00 H new ATOM 573 N ARG A 43 6.594 -4.663 -5.228 1.00 0.00 N ATOM 574 CA ARG A 43 5.500 -5.620 -5.342 1.00 0.00 C ATOM 575 C ARG A 43 4.207 -4.921 -5.750 1.00 0.00 C ATOM 576 O ARG A 43 3.429 -5.448 -6.544 1.00 0.00 O ATOM 577 CB ARG A 43 5.298 -6.356 -4.016 1.00 0.00 C ATOM 578 CG ARG A 43 4.057 -7.232 -3.988 1.00 0.00 C ATOM 579 CD ARG A 43 3.569 -7.463 -2.567 1.00 0.00 C ATOM 580 NE ARG A 43 2.475 -8.429 -2.513 1.00 0.00 N ATOM 581 CZ ARG A 43 2.023 -8.965 -1.385 1.00 0.00 C ATOM 582 NH1 ARG A 43 2.566 -8.629 -0.223 1.00 0.00 N ATOM 583 NH2 ARG A 43 1.024 -9.838 -1.418 1.00 0.00 N ATOM 0 H ARG A 43 6.900 -4.483 -4.272 1.00 0.00 H new ATOM 0 HA ARG A 43 5.762 -6.343 -6.115 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.173 -6.974 -3.817 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.234 -5.625 -3.210 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.266 -6.763 -4.573 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.276 -8.190 -4.459 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.397 -7.818 -1.953 1.00 0.00 H new ATOM 0 HD3 ARG A 43 3.238 -6.517 -2.139 1.00 0.00 H new ATOM 0 HE ARG A 43 2.034 -8.707 -3.390 1.00 0.00 H new ATOM 0 HH11 ARG A 43 3.333 -7.957 -0.194 1.00 0.00 H new ATOM 0 HH12 ARG A 43 2.217 -9.042 0.642 1.00 0.00 H new ATOM 0 HH21 ARG A 43 0.603 -10.098 -2.310 1.00 0.00 H new ATOM 0 HH22 ARG A 43 0.677 -10.249 -0.551 1.00 0.00 H new ATOM 597 N ALA A 44 3.984 -3.732 -5.200 1.00 0.00 N ATOM 598 CA ALA A 44 2.786 -2.960 -5.508 1.00 0.00 C ATOM 599 C ALA A 44 2.419 -3.081 -6.983 1.00 0.00 C ATOM 600 O ALA A 44 1.242 -3.108 -7.339 1.00 0.00 O ATOM 601 CB ALA A 44 2.987 -1.500 -5.130 1.00 0.00 C ATOM 0 H ALA A 44 4.617 -3.282 -4.539 1.00 0.00 H new ATOM 0 HA ALA A 44 1.962 -3.365 -4.921 1.00 0.00 H new ATOM 0 HB1 ALA A 44 2.085 -0.936 -5.366 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.193 -1.426 -4.062 1.00 0.00 H new ATOM 0 HB3 ALA A 44 3.827 -1.091 -5.691 1.00 0.00 H new ATOM 607 N GLU A 45 3.436 -3.153 -7.837 1.00 0.00 N ATOM 608 CA GLU A 45 3.218 -3.270 -9.274 1.00 0.00 C ATOM 609 C GLU A 45 2.251 -4.407 -9.588 1.00 0.00 C ATOM 610 O GLU A 45 1.327 -4.249 -10.386 1.00 0.00 O ATOM 611 CB GLU A 45 4.547 -3.502 -9.996 1.00 0.00 C ATOM 612 CG GLU A 45 5.602 -2.454 -9.683 1.00 0.00 C ATOM 613 CD GLU A 45 6.975 -2.836 -10.199 1.00 0.00 C ATOM 614 OE1 GLU A 45 7.142 -2.928 -11.433 1.00 0.00 O ATOM 615 OE2 GLU A 45 7.885 -3.042 -9.368 1.00 0.00 O ATOM 0 H GLU A 45 4.417 -3.132 -7.559 1.00 0.00 H new ATOM 0 HA GLU A 45 2.779 -2.336 -9.626 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.932 -4.485 -9.724 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.369 -3.516 -11.071 1.00 0.00 H new ATOM 0 HG2 GLU A 45 5.305 -1.502 -10.123 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.652 -2.305 -8.604 1.00 0.00 H new ATOM 622 N HIS A 46 2.471 -5.555 -8.954 1.00 0.00 N ATOM 623 CA HIS A 46 1.619 -6.720 -9.165 1.00 0.00 C ATOM 624 C HIS A 46 0.246 -6.511 -8.532 1.00 0.00 C ATOM 625 O HIS A 46 -0.772 -6.933 -9.082 1.00 0.00 O ATOM 626 CB HIS A 46 2.277 -7.971 -8.583 1.00 0.00 C ATOM 627 CG HIS A 46 3.625 -8.266 -9.166 1.00 0.00 C ATOM 628 ND1 HIS A 46 3.809 -9.096 -10.252 1.00 0.00 N ATOM 629 CD2 HIS A 46 4.857 -7.835 -8.810 1.00 0.00 C ATOM 630 CE1 HIS A 46 5.098 -9.164 -10.537 1.00 0.00 C ATOM 631 NE2 HIS A 46 5.755 -8.407 -9.677 1.00 0.00 N ATOM 0 H HIS A 46 3.231 -5.703 -8.291 1.00 0.00 H new ATOM 0 HA HIS A 46 1.488 -6.854 -10.239 1.00 0.00 H new ATOM 0 HB2 HIS A 46 2.375 -7.851 -7.504 1.00 0.00 H new ATOM 0 HB3 HIS A 46 1.623 -8.827 -8.750 1.00 0.00 H new ATOM 0 HD2 HIS A 46 5.091 -7.166 -7.995 1.00 0.00 H new ATOM 0 HE1 HIS A 46 5.539 -9.740 -11.337 1.00 0.00 H new ATOM 0 HE2 HIS A 46 6.766 -8.270 -9.660 1.00 0.00 H new ATOM 640 N ILE A 47 0.227 -5.859 -7.375 1.00 0.00 N ATOM 641 CA ILE A 47 -1.020 -5.594 -6.668 1.00 0.00 C ATOM 642 C ILE A 47 -1.885 -4.598 -7.433 1.00 0.00 C ATOM 643 O ILE A 47 -1.375 -3.664 -8.052 1.00 0.00 O ATOM 644 CB ILE A 47 -0.760 -5.049 -5.251 1.00 0.00 C ATOM 645 CG1 ILE A 47 -0.016 -6.089 -4.410 1.00 0.00 C ATOM 646 CG2 ILE A 47 -2.071 -4.660 -4.585 1.00 0.00 C ATOM 647 CD1 ILE A 47 0.474 -5.553 -3.083 1.00 0.00 C ATOM 0 H ILE A 47 1.061 -5.504 -6.907 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.547 -6.545 -6.591 1.00 0.00 H new ATOM 0 HB ILE A 47 -0.136 -4.158 -5.328 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.676 -6.938 -4.229 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.835 -6.463 -4.979 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.871 -4.277 -3.584 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.565 -3.889 -5.177 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -2.718 -5.535 -4.516 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.992 -6.344 -2.540 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.159 -4.723 -3.256 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.375 -5.205 -2.495 1.00 0.00 H new ATOM 659 N LYS A 48 -3.197 -4.802 -7.385 1.00 0.00 N ATOM 660 CA LYS A 48 -4.134 -3.921 -8.070 1.00 0.00 C ATOM 661 C LYS A 48 -5.207 -3.416 -7.111 1.00 0.00 C ATOM 662 O LYS A 48 -5.475 -2.217 -7.041 1.00 0.00 O ATOM 663 CB LYS A 48 -4.789 -4.653 -9.244 1.00 0.00 C ATOM 664 CG LYS A 48 -5.658 -3.758 -10.111 1.00 0.00 C ATOM 665 CD LYS A 48 -4.821 -2.774 -10.911 1.00 0.00 C ATOM 666 CE LYS A 48 -5.575 -2.261 -12.128 1.00 0.00 C ATOM 667 NZ LYS A 48 -4.652 -1.878 -13.232 1.00 0.00 N ATOM 0 H LYS A 48 -3.635 -5.571 -6.878 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.577 -3.064 -8.448 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.010 -5.099 -9.863 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.397 -5.471 -8.858 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -6.249 -4.371 -10.791 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -6.361 -3.212 -9.482 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -4.539 -1.934 -10.276 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -3.897 -3.256 -11.231 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -6.263 -3.030 -12.480 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -6.179 -1.399 -11.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -5.205 -1.534 -14.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -4.012 -1.126 -12.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.093 -2.706 -13.521 1.00 0.00 H new ATOM 681 N GLN A 49 -5.816 -4.338 -6.372 1.00 0.00 N ATOM 682 CA GLN A 49 -6.858 -3.985 -5.416 1.00 0.00 C ATOM 683 C GLN A 49 -6.629 -4.681 -4.079 1.00 0.00 C ATOM 684 O GLN A 49 -7.265 -5.691 -3.777 1.00 0.00 O ATOM 685 CB GLN A 49 -8.235 -4.357 -5.969 1.00 0.00 C ATOM 686 CG GLN A 49 -8.328 -5.796 -6.451 1.00 0.00 C ATOM 687 CD GLN A 49 -9.575 -6.057 -7.273 1.00 0.00 C ATOM 688 OE1 GLN A 49 -9.572 -5.896 -8.494 1.00 0.00 O ATOM 689 NE2 GLN A 49 -10.649 -6.463 -6.606 1.00 0.00 N ATOM 0 H GLN A 49 -5.605 -5.335 -6.417 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.818 -2.908 -5.255 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -8.985 -4.193 -5.195 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -8.478 -3.689 -6.795 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -7.448 -6.033 -7.048 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -8.318 -6.465 -5.590 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -10.606 -6.583 -5.594 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -11.517 -6.655 -7.106 1.00 0.00 H new ATOM 698 N TYR A 50 -5.718 -4.135 -3.281 1.00 0.00 N ATOM 699 CA TYR A 50 -5.403 -4.706 -1.977 1.00 0.00 C ATOM 700 C TYR A 50 -6.390 -4.224 -0.919 1.00 0.00 C ATOM 701 O TYR A 50 -6.934 -3.123 -1.014 1.00 0.00 O ATOM 702 CB TYR A 50 -3.977 -4.336 -1.566 1.00 0.00 C ATOM 703 CG TYR A 50 -3.619 -4.769 -0.162 1.00 0.00 C ATOM 704 CD1 TYR A 50 -3.062 -6.019 0.079 1.00 0.00 C ATOM 705 CD2 TYR A 50 -3.840 -3.929 0.923 1.00 0.00 C ATOM 706 CE1 TYR A 50 -2.735 -6.419 1.360 1.00 0.00 C ATOM 707 CE2 TYR A 50 -3.514 -4.321 2.207 1.00 0.00 C ATOM 708 CZ TYR A 50 -2.962 -5.566 2.421 1.00 0.00 C ATOM 709 OH TYR A 50 -2.638 -5.961 3.698 1.00 0.00 O ATOM 0 H TYR A 50 -5.185 -3.297 -3.515 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.482 -5.790 -2.055 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -3.277 -4.790 -2.267 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.853 -3.256 -1.647 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -2.882 -6.689 -0.749 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -4.274 -2.954 0.760 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.304 -7.394 1.531 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.691 -3.655 3.039 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.860 -5.244 4.328 1.00 0.00 H new ATOM 719 N LYS A 51 -6.618 -5.057 0.091 1.00 0.00 N ATOM 720 CA LYS A 51 -7.538 -4.718 1.170 1.00 0.00 C ATOM 721 C LYS A 51 -6.792 -4.096 2.346 1.00 0.00 C ATOM 722 O LYS A 51 -6.261 -4.804 3.202 1.00 0.00 O ATOM 723 CB LYS A 51 -8.294 -5.966 1.634 1.00 0.00 C ATOM 724 CG LYS A 51 -9.370 -5.676 2.666 1.00 0.00 C ATOM 725 CD LYS A 51 -10.168 -6.924 3.005 1.00 0.00 C ATOM 726 CE LYS A 51 -11.382 -7.072 2.100 1.00 0.00 C ATOM 727 NZ LYS A 51 -12.030 -8.403 2.254 1.00 0.00 N ATOM 0 H LYS A 51 -6.178 -5.972 0.185 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.252 -3.988 0.789 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.752 -6.446 0.769 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.582 -6.677 2.053 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -8.910 -5.280 3.571 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.041 -4.906 2.287 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -9.530 -7.803 2.907 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -10.491 -6.879 4.045 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -12.104 -6.288 2.330 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -11.080 -6.933 1.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -12.853 -8.464 1.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.349 -9.151 2.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.341 -8.526 3.239 1.00 0.00 H new ATOM 741 N CYS A 52 -6.757 -2.768 2.383 1.00 0.00 N ATOM 742 CA CYS A 52 -6.077 -2.050 3.454 1.00 0.00 C ATOM 743 C CYS A 52 -6.393 -2.671 4.811 1.00 0.00 C ATOM 744 O CYS A 52 -7.430 -3.307 5.005 1.00 0.00 O ATOM 745 CB CYS A 52 -6.487 -0.576 3.448 1.00 0.00 C ATOM 746 SG CYS A 52 -8.080 -0.243 4.267 1.00 0.00 S ATOM 0 H CYS A 52 -7.192 -2.167 1.683 1.00 0.00 H new ATOM 0 HA CYS A 52 -5.003 -2.123 3.282 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -5.709 0.008 3.939 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -6.542 -0.230 2.416 1.00 0.00 H new ATOM 0 HG CYS A 52 -9.043 -0.781 3.579 1.00 0.00 H new ATOM 751 N PRO A 53 -5.479 -2.484 5.775 1.00 0.00 N ATOM 752 CA PRO A 53 -5.638 -3.017 7.131 1.00 0.00 C ATOM 753 C PRO A 53 -6.744 -2.310 7.907 1.00 0.00 C ATOM 754 O PRO A 53 -7.047 -2.672 9.043 1.00 0.00 O ATOM 755 CB PRO A 53 -4.276 -2.751 7.778 1.00 0.00 C ATOM 756 CG PRO A 53 -3.718 -1.594 7.025 1.00 0.00 C ATOM 757 CD PRO A 53 -4.221 -1.737 5.615 1.00 0.00 C ATOM 0 HA PRO A 53 -5.925 -4.069 7.124 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -4.380 -2.520 8.838 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -3.626 -3.622 7.704 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -4.044 -0.650 7.462 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -2.628 -1.599 7.053 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -4.387 -0.766 5.147 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -3.511 -2.276 4.988 1.00 0.00 H new ATOM 765 N SER A 54 -7.343 -1.299 7.285 1.00 0.00 N ATOM 766 CA SER A 54 -8.413 -0.538 7.919 1.00 0.00 C ATOM 767 C SER A 54 -9.758 -1.233 7.731 1.00 0.00 C ATOM 768 O SER A 54 -10.607 -1.220 8.623 1.00 0.00 O ATOM 769 CB SER A 54 -8.473 0.877 7.341 1.00 0.00 C ATOM 770 OG SER A 54 -9.040 1.784 8.270 1.00 0.00 O ATOM 0 H SER A 54 -7.105 -0.988 6.343 1.00 0.00 H new ATOM 0 HA SER A 54 -8.200 -0.478 8.986 1.00 0.00 H new ATOM 0 HB2 SER A 54 -7.469 1.206 7.073 1.00 0.00 H new ATOM 0 HB3 SER A 54 -9.063 0.874 6.425 1.00 0.00 H new ATOM 0 HG SER A 54 -9.065 2.681 7.877 1.00 0.00 H new ATOM 776 N CYS A 55 -9.946 -1.841 6.564 1.00 0.00 N ATOM 777 CA CYS A 55 -11.186 -2.541 6.257 1.00 0.00 C ATOM 778 C CYS A 55 -11.097 -4.010 6.663 1.00 0.00 C ATOM 779 O CYS A 55 -11.980 -4.530 7.345 1.00 0.00 O ATOM 780 CB CYS A 55 -11.502 -2.433 4.764 1.00 0.00 C ATOM 781 SG CYS A 55 -10.060 -2.685 3.679 1.00 0.00 S ATOM 0 H CYS A 55 -9.254 -1.862 5.815 1.00 0.00 H new ATOM 0 HA CYS A 55 -11.988 -2.072 6.827 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -12.266 -3.168 4.511 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -11.927 -1.449 4.564 1.00 0.00 H new ATOM 0 HG CYS A 55 -8.996 -2.206 4.253 1.00 0.00 H new ATOM 786 N SER A 56 -10.025 -4.671 6.240 1.00 0.00 N ATOM 787 CA SER A 56 -9.821 -6.079 6.557 1.00 0.00 C ATOM 788 C SER A 56 -10.000 -6.332 8.051 1.00 0.00 C ATOM 789 O SER A 56 -10.329 -7.441 8.468 1.00 0.00 O ATOM 790 CB SER A 56 -8.426 -6.527 6.116 1.00 0.00 C ATOM 791 OG SER A 56 -7.486 -6.372 7.165 1.00 0.00 O ATOM 0 H SER A 56 -9.284 -4.254 5.677 1.00 0.00 H new ATOM 0 HA SER A 56 -10.569 -6.659 6.016 1.00 0.00 H new ATOM 0 HB2 SER A 56 -8.458 -7.571 5.803 1.00 0.00 H new ATOM 0 HB3 SER A 56 -8.110 -5.944 5.251 1.00 0.00 H new ATOM 0 HG SER A 56 -6.603 -6.667 6.859 1.00 0.00 H new ATOM 797 N ASN A 57 -9.781 -5.293 8.850 1.00 0.00 N ATOM 798 CA ASN A 57 -9.917 -5.401 10.298 1.00 0.00 C ATOM 799 C ASN A 57 -11.384 -5.337 10.713 1.00 0.00 C ATOM 800 O ASN A 57 -11.933 -6.301 11.248 1.00 0.00 O ATOM 801 CB ASN A 57 -9.131 -4.286 10.990 1.00 0.00 C ATOM 802 CG ASN A 57 -7.714 -4.705 11.334 1.00 0.00 C ATOM 803 OD1 ASN A 57 -7.228 -5.734 10.864 1.00 0.00 O ATOM 804 ND2 ASN A 57 -7.045 -3.907 12.157 1.00 0.00 N ATOM 0 H ASN A 57 -9.509 -4.367 8.520 1.00 0.00 H new ATOM 0 HA ASN A 57 -9.513 -6.366 10.605 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -9.101 -3.410 10.342 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -9.651 -3.990 11.901 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -6.088 -4.137 12.424 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -7.488 -3.064 12.522 1.00 0.00 H new