USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=17 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 140:sc= -0.433 USER MOD Set 1.2: A 28 CYS SG : rot 124:sc= -0.894 USER MOD Set 1.3: A 52 CYS SG : rot -41:sc= -0.509 USER MOD Set 1.4: A 55 CYS SG : rot 5:sc= 1.83 USER MOD Set 2.1: A 9 CYS SG : rot 160:sc= -1.65! USER MOD Set 2.2: A 12 CYS SG : rot -42:sc= -1.72 USER MOD Set 2.3: A 33 HIS : no HD1:sc= -0.661 K(o=-5.3,f=-9.4!) USER MOD Set 2.4: A 36 CYS SG : rot 170:sc= -1.31 USER MOD Single : A 8 GLN : amide:sc= 1.17 K(o=1.2,f=-1.1) 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 -133:sc= -0.0246 (180deg=-1.26) USER MOD Single : A 35 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0541) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc=0.000719 USER MOD Single : A 46 HIS : no HD1:sc= -0.689 K(o=-0.69,f=-0.08) USER MOD Single : A 48 LYS NZ :NH3+ 164:sc= -0.0192 (180deg=-0.26) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 50 TYR OH : rot 123:sc= 0.039 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= -0.0918 USER MOD Single : A 57 ASN : amide:sc= -0.683 K(o=-0.68,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 66 N GLN A 8 -4.731 12.429 5.416 1.00 0.00 N ATOM 67 CA GLN A 8 -3.792 11.875 6.384 1.00 0.00 C ATOM 68 C GLN A 8 -3.881 10.352 6.418 1.00 0.00 C ATOM 69 O GLN A 8 -4.972 9.783 6.373 1.00 0.00 O ATOM 70 CB GLN A 8 -4.065 12.445 7.777 1.00 0.00 C ATOM 71 CG GLN A 8 -2.841 12.465 8.677 1.00 0.00 C ATOM 72 CD GLN A 8 -3.093 13.181 9.990 1.00 0.00 C ATOM 73 OE1 GLN A 8 -4.101 13.870 10.150 1.00 0.00 O ATOM 74 NE2 GLN A 8 -2.177 13.021 10.937 1.00 0.00 N ATOM 0 HA GLN A 8 -2.785 12.156 6.076 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.448 13.460 7.676 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.847 11.855 8.255 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -2.528 11.441 8.880 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -2.018 12.952 8.154 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -1.357 12.441 10.760 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -2.293 13.478 11.841 1.00 0.00 H new ATOM 83 N CYS A 9 -2.727 9.698 6.498 1.00 0.00 N ATOM 84 CA CYS A 9 -2.675 8.242 6.538 1.00 0.00 C ATOM 85 C CYS A 9 -3.282 7.711 7.833 1.00 0.00 C ATOM 86 O CYS A 9 -2.812 8.022 8.926 1.00 0.00 O ATOM 87 CB CYS A 9 -1.229 7.760 6.404 1.00 0.00 C ATOM 88 SG CYS A 9 -1.006 5.981 6.728 1.00 0.00 S ATOM 0 H CYS A 9 -1.815 10.154 6.536 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.258 7.859 5.701 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.875 7.982 5.397 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.603 8.326 7.094 1.00 0.00 H new ATOM 0 HG CYS A 9 0.110 5.580 6.196 1.00 0.00 H new ATOM 93 N GLY A 10 -4.332 6.905 7.700 1.00 0.00 N ATOM 94 CA GLY A 10 -4.987 6.343 8.867 1.00 0.00 C ATOM 95 C GLY A 10 -4.056 5.482 9.697 1.00 0.00 C ATOM 96 O GLY A 10 -4.116 5.498 10.926 1.00 0.00 O ATOM 0 H GLY A 10 -4.740 6.632 6.806 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.377 7.152 9.485 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.841 5.746 8.548 1.00 0.00 H new ATOM 100 N ALA A 11 -3.193 4.728 9.024 1.00 0.00 N ATOM 101 CA ALA A 11 -2.244 3.857 9.707 1.00 0.00 C ATOM 102 C ALA A 11 -1.402 4.641 10.708 1.00 0.00 C ATOM 103 O ALA A 11 -1.340 4.294 11.888 1.00 0.00 O ATOM 104 CB ALA A 11 -1.349 3.156 8.697 1.00 0.00 C ATOM 0 H ALA A 11 -3.131 4.703 8.006 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.810 3.105 10.257 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.646 2.509 9.221 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.961 2.556 8.023 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.798 3.900 8.121 1.00 0.00 H new ATOM 110 N CYS A 12 -0.756 5.699 10.231 1.00 0.00 N ATOM 111 CA CYS A 12 0.083 6.532 11.083 1.00 0.00 C ATOM 112 C CYS A 12 -0.292 8.005 10.944 1.00 0.00 C ATOM 113 O CYS A 12 -0.389 8.728 11.935 1.00 0.00 O ATOM 114 CB CYS A 12 1.559 6.336 10.730 1.00 0.00 C ATOM 115 SG CYS A 12 2.029 7.003 9.102 1.00 0.00 S ATOM 0 H CYS A 12 -0.798 6.000 9.257 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.080 6.229 12.117 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.171 6.812 11.496 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.789 5.271 10.754 1.00 0.00 H new ATOM 0 HG CYS A 12 1.101 6.725 8.235 1.00 0.00 H new ATOM 120 N GLY A 13 -0.503 8.442 9.706 1.00 0.00 N ATOM 121 CA GLY A 13 -0.866 9.826 9.460 1.00 0.00 C ATOM 122 C GLY A 13 0.323 10.762 9.553 1.00 0.00 C ATOM 123 O GLY A 13 0.203 11.878 10.059 1.00 0.00 O ATOM 0 H GLY A 13 -0.429 7.863 8.870 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.315 9.910 8.470 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.624 10.133 10.181 1.00 0.00 H new ATOM 127 N GLU A 14 1.473 10.307 9.066 1.00 0.00 N ATOM 128 CA GLU A 14 2.688 11.112 9.100 1.00 0.00 C ATOM 129 C GLU A 14 2.504 12.407 8.315 1.00 0.00 C ATOM 130 O GLU A 14 1.565 12.543 7.532 1.00 0.00 O ATOM 131 CB GLU A 14 3.867 10.320 8.530 1.00 0.00 C ATOM 132 CG GLU A 14 4.580 9.462 9.562 1.00 0.00 C ATOM 133 CD GLU A 14 5.933 8.975 9.081 1.00 0.00 C ATOM 134 OE1 GLU A 14 6.770 9.824 8.709 1.00 0.00 O ATOM 135 OE2 GLU A 14 6.154 7.746 9.076 1.00 0.00 O ATOM 0 H GLU A 14 1.589 9.386 8.644 1.00 0.00 H new ATOM 0 HA GLU A 14 2.898 11.364 10.140 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.508 9.680 7.724 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.583 11.015 8.091 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.710 10.036 10.479 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.956 8.603 9.809 1.00 0.00 H new ATOM 142 N SER A 15 3.409 13.357 8.532 1.00 0.00 N ATOM 143 CA SER A 15 3.345 14.644 7.849 1.00 0.00 C ATOM 144 C SER A 15 3.477 14.465 6.339 1.00 0.00 C ATOM 145 O SER A 15 3.968 13.440 5.865 1.00 0.00 O ATOM 146 CB SER A 15 4.447 15.573 8.362 1.00 0.00 C ATOM 147 OG SER A 15 4.121 16.931 8.123 1.00 0.00 O ATOM 0 H SER A 15 4.195 13.259 9.175 1.00 0.00 H new ATOM 0 HA SER A 15 2.374 15.092 8.061 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.593 15.413 9.430 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.389 15.330 7.871 1.00 0.00 H new ATOM 0 HG SER A 15 4.840 17.504 8.461 1.00 0.00 H new ATOM 153 N TYR A 16 3.035 15.469 5.590 1.00 0.00 N ATOM 154 CA TYR A 16 3.101 15.422 4.134 1.00 0.00 C ATOM 155 C TYR A 16 4.483 14.977 3.665 1.00 0.00 C ATOM 156 O TYR A 16 5.479 15.661 3.896 1.00 0.00 O ATOM 157 CB TYR A 16 2.767 16.793 3.544 1.00 0.00 C ATOM 158 CG TYR A 16 2.167 16.726 2.157 1.00 0.00 C ATOM 159 CD1 TYR A 16 2.971 16.532 1.040 1.00 0.00 C ATOM 160 CD2 TYR A 16 0.797 16.855 1.965 1.00 0.00 C ATOM 161 CE1 TYR A 16 2.427 16.470 -0.228 1.00 0.00 C ATOM 162 CE2 TYR A 16 0.245 16.793 0.700 1.00 0.00 C ATOM 163 CZ TYR A 16 1.064 16.601 -0.393 1.00 0.00 C ATOM 164 OH TYR A 16 0.519 16.539 -1.655 1.00 0.00 O ATOM 0 H TYR A 16 2.627 16.325 5.967 1.00 0.00 H new ATOM 0 HA TYR A 16 2.368 14.695 3.785 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.070 17.305 4.208 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.675 17.395 3.509 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.039 16.428 1.166 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.153 17.006 2.819 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.066 16.320 -1.086 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.822 16.894 0.568 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.453 16.648 -1.597 1.00 0.00 H new ATOM 174 N ALA A 17 4.533 13.825 3.004 1.00 0.00 N ATOM 175 CA ALA A 17 5.791 13.289 2.500 1.00 0.00 C ATOM 176 C ALA A 17 5.919 13.510 0.997 1.00 0.00 C ATOM 177 O ALA A 17 4.919 13.659 0.295 1.00 0.00 O ATOM 178 CB ALA A 17 5.903 11.807 2.828 1.00 0.00 C ATOM 0 H ALA A 17 3.717 13.246 2.805 1.00 0.00 H new ATOM 0 HA ALA A 17 6.606 13.821 2.990 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.848 11.420 2.446 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.866 11.670 3.909 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.076 11.268 2.365 1.00 0.00 H new ATOM 184 N ALA A 18 7.155 13.532 0.509 1.00 0.00 N ATOM 185 CA ALA A 18 7.413 13.735 -0.911 1.00 0.00 C ATOM 186 C ALA A 18 7.908 12.450 -1.568 1.00 0.00 C ATOM 187 O ALA A 18 7.311 11.963 -2.528 1.00 0.00 O ATOM 188 CB ALA A 18 8.424 14.855 -1.109 1.00 0.00 C ATOM 0 H ALA A 18 7.994 13.412 1.077 1.00 0.00 H new ATOM 0 HA ALA A 18 6.475 14.019 -1.389 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.607 14.996 -2.174 1.00 0.00 H new ATOM 0 HB2 ALA A 18 8.032 15.779 -0.683 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.358 14.594 -0.612 1.00 0.00 H new ATOM 194 N ASP A 19 9.002 11.907 -1.045 1.00 0.00 N ATOM 195 CA ASP A 19 9.577 10.679 -1.580 1.00 0.00 C ATOM 196 C ASP A 19 8.998 9.456 -0.876 1.00 0.00 C ATOM 197 O ASP A 19 9.684 8.792 -0.100 1.00 0.00 O ATOM 198 CB ASP A 19 11.099 10.696 -1.431 1.00 0.00 C ATOM 199 CG ASP A 19 11.777 11.515 -2.511 1.00 0.00 C ATOM 200 OD1 ASP A 19 11.625 12.755 -2.500 1.00 0.00 O ATOM 201 OD2 ASP A 19 12.461 10.917 -3.368 1.00 0.00 O ATOM 0 H ASP A 19 9.508 12.298 -0.251 1.00 0.00 H new ATOM 0 HA ASP A 19 9.324 10.620 -2.639 1.00 0.00 H new ATOM 0 HB2 ASP A 19 11.361 11.101 -0.454 1.00 0.00 H new ATOM 0 HB3 ASP A 19 11.476 9.674 -1.464 1.00 0.00 H new ATOM 206 N GLU A 20 7.730 9.165 -1.152 1.00 0.00 N ATOM 207 CA GLU A 20 7.059 8.023 -0.542 1.00 0.00 C ATOM 208 C GLU A 20 6.095 7.369 -1.528 1.00 0.00 C ATOM 209 O GLU A 20 5.782 7.935 -2.576 1.00 0.00 O ATOM 210 CB GLU A 20 6.303 8.458 0.714 1.00 0.00 C ATOM 211 CG GLU A 20 7.211 8.804 1.882 1.00 0.00 C ATOM 212 CD GLU A 20 7.763 7.574 2.577 1.00 0.00 C ATOM 213 OE1 GLU A 20 8.171 6.627 1.872 1.00 0.00 O ATOM 214 OE2 GLU A 20 7.786 7.559 3.825 1.00 0.00 O ATOM 0 H GLU A 20 7.148 9.704 -1.793 1.00 0.00 H new ATOM 0 HA GLU A 20 7.820 7.293 -0.264 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.687 9.325 0.475 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.626 7.659 1.015 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.039 9.417 1.525 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.657 9.406 2.602 1.00 0.00 H new ATOM 221 N PHE A 21 5.629 6.173 -1.185 1.00 0.00 N ATOM 222 CA PHE A 21 4.702 5.440 -2.040 1.00 0.00 C ATOM 223 C PHE A 21 3.416 5.108 -1.288 1.00 0.00 C ATOM 224 O PHE A 21 3.431 4.361 -0.310 1.00 0.00 O ATOM 225 CB PHE A 21 5.354 4.153 -2.550 1.00 0.00 C ATOM 226 CG PHE A 21 4.372 3.048 -2.817 1.00 0.00 C ATOM 227 CD1 PHE A 21 3.331 3.230 -3.713 1.00 0.00 C ATOM 228 CD2 PHE A 21 4.490 1.828 -2.172 1.00 0.00 C ATOM 229 CE1 PHE A 21 2.426 2.216 -3.961 1.00 0.00 C ATOM 230 CE2 PHE A 21 3.588 0.809 -2.416 1.00 0.00 C ATOM 231 CZ PHE A 21 2.554 1.004 -3.311 1.00 0.00 C ATOM 0 H PHE A 21 5.878 5.691 -0.321 1.00 0.00 H new ATOM 0 HA PHE A 21 4.452 6.074 -2.890 1.00 0.00 H new ATOM 0 HB2 PHE A 21 5.901 4.371 -3.467 1.00 0.00 H new ATOM 0 HB3 PHE A 21 6.084 3.810 -1.817 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.226 4.176 -4.224 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.296 1.671 -1.470 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.619 2.371 -4.662 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.692 -0.138 -1.908 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.847 0.210 -3.502 1.00 0.00 H new ATOM 241 N TRP A 22 2.305 5.669 -1.753 1.00 0.00 N ATOM 242 CA TRP A 22 1.010 5.433 -1.125 1.00 0.00 C ATOM 243 C TRP A 22 0.248 4.327 -1.847 1.00 0.00 C ATOM 244 O TRP A 22 0.444 4.105 -3.042 1.00 0.00 O ATOM 245 CB TRP A 22 0.182 6.720 -1.118 1.00 0.00 C ATOM 246 CG TRP A 22 0.922 7.899 -0.564 1.00 0.00 C ATOM 247 CD1 TRP A 22 1.981 8.545 -1.135 1.00 0.00 C ATOM 248 CD2 TRP A 22 0.659 8.572 0.672 1.00 0.00 C ATOM 249 NE1 TRP A 22 2.393 9.578 -0.328 1.00 0.00 N ATOM 250 CE2 TRP A 22 1.597 9.617 0.786 1.00 0.00 C ATOM 251 CE3 TRP A 22 -0.279 8.395 1.693 1.00 0.00 C ATOM 252 CZ2 TRP A 22 1.623 10.478 1.880 1.00 0.00 C ATOM 253 CZ3 TRP A 22 -0.251 9.250 2.778 1.00 0.00 C ATOM 254 CH2 TRP A 22 0.694 10.281 2.865 1.00 0.00 C ATOM 0 H TRP A 22 2.275 6.290 -2.562 1.00 0.00 H new ATOM 0 HA TRP A 22 1.185 5.116 -0.097 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -0.135 6.945 -2.136 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -0.722 6.559 -0.531 1.00 0.00 H new ATOM 0 HD1 TRP A 22 2.429 8.282 -2.082 1.00 0.00 H new ATOM 0 HE1 TRP A 22 3.166 10.213 -0.526 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -1.012 7.604 1.635 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 2.351 11.273 1.949 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -0.970 9.121 3.573 1.00 0.00 H new ATOM 0 HH2 TRP A 22 0.689 10.933 3.726 1.00 0.00 H new ATOM 265 N ILE A 23 -0.621 3.638 -1.115 1.00 0.00 N ATOM 266 CA ILE A 23 -1.412 2.557 -1.687 1.00 0.00 C ATOM 267 C ILE A 23 -2.842 3.009 -1.963 1.00 0.00 C ATOM 268 O ILE A 23 -3.310 3.999 -1.400 1.00 0.00 O ATOM 269 CB ILE A 23 -1.444 1.329 -0.757 1.00 0.00 C ATOM 270 CG1 ILE A 23 -2.550 1.483 0.289 1.00 0.00 C ATOM 271 CG2 ILE A 23 -0.093 1.140 -0.084 1.00 0.00 C ATOM 272 CD1 ILE A 23 -3.887 0.937 -0.161 1.00 0.00 C ATOM 0 H ILE A 23 -0.795 3.810 -0.125 1.00 0.00 H new ATOM 0 HA ILE A 23 -0.934 2.279 -2.626 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.657 0.443 -1.355 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.248 0.973 1.204 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -2.662 2.539 0.535 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -0.131 0.269 0.570 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.674 0.990 -0.844 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.147 2.025 0.505 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -4.623 1.080 0.630 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -4.212 1.464 -1.058 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -3.791 -0.127 -0.379 1.00 0.00 H new ATOM 284 N CYS A 24 -3.532 2.275 -2.829 1.00 0.00 N ATOM 285 CA CYS A 24 -4.910 2.600 -3.179 1.00 0.00 C ATOM 286 C CYS A 24 -5.854 1.474 -2.771 1.00 0.00 C ATOM 287 O CYS A 24 -5.893 0.420 -3.407 1.00 0.00 O ATOM 288 CB CYS A 24 -5.029 2.862 -4.681 1.00 0.00 C ATOM 289 SG CYS A 24 -4.061 4.274 -5.263 1.00 0.00 S ATOM 0 H CYS A 24 -3.160 1.451 -3.301 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.193 3.502 -2.637 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.711 1.970 -5.221 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.078 3.027 -4.928 1.00 0.00 H new ATOM 0 HG CYS A 24 -4.225 4.413 -6.545 1.00 0.00 H new ATOM 295 N CYS A 25 -6.614 1.703 -1.705 1.00 0.00 N ATOM 296 CA CYS A 25 -7.557 0.707 -1.209 1.00 0.00 C ATOM 297 C CYS A 25 -8.819 0.680 -2.066 1.00 0.00 C ATOM 298 O CYS A 25 -9.113 1.633 -2.788 1.00 0.00 O ATOM 299 CB CYS A 25 -7.922 1.002 0.247 1.00 0.00 C ATOM 300 SG CYS A 25 -9.188 -0.114 0.936 1.00 0.00 S ATOM 0 H CYS A 25 -6.595 2.570 -1.168 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.079 -0.271 -1.266 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.021 0.934 0.857 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.279 2.029 0.320 1.00 0.00 H new ATOM 0 HG CYS A 25 -8.876 -0.421 2.160 1.00 0.00 H new ATOM 305 N ASP A 26 -9.561 -0.419 -1.981 1.00 0.00 N ATOM 306 CA ASP A 26 -10.792 -0.571 -2.747 1.00 0.00 C ATOM 307 C ASP A 26 -11.996 -0.093 -1.942 1.00 0.00 C ATOM 308 O ASP A 26 -12.891 0.566 -2.474 1.00 0.00 O ATOM 309 CB ASP A 26 -10.985 -2.032 -3.158 1.00 0.00 C ATOM 310 CG ASP A 26 -10.903 -2.981 -1.978 1.00 0.00 C ATOM 311 OD1 ASP A 26 -9.776 -3.370 -1.608 1.00 0.00 O ATOM 312 OD2 ASP A 26 -11.966 -3.335 -1.426 1.00 0.00 O ATOM 0 H ASP A 26 -9.331 -1.217 -1.389 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.711 0.043 -3.644 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -11.954 -2.145 -3.644 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -10.226 -2.303 -3.892 1.00 0.00 H new ATOM 317 N LEU A 27 -12.013 -0.430 -0.657 1.00 0.00 N ATOM 318 CA LEU A 27 -13.108 -0.036 0.223 1.00 0.00 C ATOM 319 C LEU A 27 -12.953 1.415 0.669 1.00 0.00 C ATOM 320 O LEU A 27 -13.717 2.288 0.256 1.00 0.00 O ATOM 321 CB LEU A 27 -13.163 -0.954 1.445 1.00 0.00 C ATOM 322 CG LEU A 27 -13.905 -2.278 1.257 1.00 0.00 C ATOM 323 CD1 LEU A 27 -13.272 -3.369 2.106 1.00 0.00 C ATOM 324 CD2 LEU A 27 -15.378 -2.117 1.603 1.00 0.00 C ATOM 0 H LEU A 27 -11.281 -0.975 -0.201 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.040 -0.128 -0.335 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -12.142 -1.174 1.756 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -13.635 -0.409 2.263 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.828 -2.571 0.210 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -13.813 -4.304 1.960 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -12.231 -3.502 1.811 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -13.317 -3.084 3.157 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -15.891 -3.069 1.464 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.475 -1.801 2.642 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -15.825 -1.366 0.952 1.00 0.00 H new ATOM 336 N CYS A 28 -11.958 1.665 1.514 1.00 0.00 N ATOM 337 CA CYS A 28 -11.701 3.010 2.015 1.00 0.00 C ATOM 338 C CYS A 28 -11.079 3.885 0.931 1.00 0.00 C ATOM 339 O CYS A 28 -11.303 5.094 0.892 1.00 0.00 O ATOM 340 CB CYS A 28 -10.777 2.954 3.234 1.00 0.00 C ATOM 341 SG CYS A 28 -10.921 1.420 4.206 1.00 0.00 S ATOM 0 H CYS A 28 -11.317 0.954 1.866 1.00 0.00 H new ATOM 0 HA CYS A 28 -12.654 3.450 2.309 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -9.745 3.064 2.900 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -10.995 3.803 3.881 1.00 0.00 H new ATOM 0 HG CYS A 28 -9.753 0.859 4.308 1.00 0.00 H new ATOM 346 N GLU A 29 -10.297 3.264 0.053 1.00 0.00 N ATOM 347 CA GLU A 29 -9.642 3.987 -1.031 1.00 0.00 C ATOM 348 C GLU A 29 -8.989 5.266 -0.515 1.00 0.00 C ATOM 349 O GLU A 29 -8.993 6.294 -1.192 1.00 0.00 O ATOM 350 CB GLU A 29 -10.651 4.324 -2.131 1.00 0.00 C ATOM 351 CG GLU A 29 -11.773 5.239 -1.668 1.00 0.00 C ATOM 352 CD GLU A 29 -12.631 5.736 -2.815 1.00 0.00 C ATOM 353 OE1 GLU A 29 -12.108 5.839 -3.944 1.00 0.00 O ATOM 354 OE2 GLU A 29 -13.824 6.022 -2.583 1.00 0.00 O ATOM 0 H GLU A 29 -10.102 2.263 0.071 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.865 3.345 -1.445 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.126 4.797 -2.961 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -11.082 3.399 -2.513 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -12.401 4.706 -0.954 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -11.347 6.093 -1.142 1.00 0.00 H new ATOM 361 N MET A 30 -8.428 5.193 0.687 1.00 0.00 N ATOM 362 CA MET A 30 -7.769 6.344 1.294 1.00 0.00 C ATOM 363 C MET A 30 -6.308 6.423 0.865 1.00 0.00 C ATOM 364 O MET A 30 -5.845 5.621 0.054 1.00 0.00 O ATOM 365 CB MET A 30 -7.862 6.267 2.819 1.00 0.00 C ATOM 366 CG MET A 30 -9.113 6.919 3.386 1.00 0.00 C ATOM 367 SD MET A 30 -9.569 6.260 5.001 1.00 0.00 S ATOM 368 CE MET A 30 -8.293 6.978 6.032 1.00 0.00 C ATOM 0 H MET A 30 -8.416 4.349 1.260 1.00 0.00 H new ATOM 0 HA MET A 30 -8.279 7.245 0.952 1.00 0.00 H new ATOM 0 HB2 MET A 30 -7.838 5.221 3.124 1.00 0.00 H new ATOM 0 HB3 MET A 30 -6.984 6.746 3.253 1.00 0.00 H new ATOM 0 HG2 MET A 30 -8.952 7.994 3.469 1.00 0.00 H new ATOM 0 HG3 MET A 30 -9.940 6.773 2.692 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.874 6.209 6.681 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.505 7.389 5.402 1.00 0.00 H new ATOM 0 HE3 MET A 30 -8.722 7.773 6.641 1.00 0.00 H new ATOM 378 N TRP A 31 -5.586 7.393 1.414 1.00 0.00 N ATOM 379 CA TRP A 31 -4.177 7.576 1.088 1.00 0.00 C ATOM 380 C TRP A 31 -3.285 7.018 2.191 1.00 0.00 C ATOM 381 O TRP A 31 -2.901 7.735 3.115 1.00 0.00 O ATOM 382 CB TRP A 31 -3.871 9.059 0.869 1.00 0.00 C ATOM 383 CG TRP A 31 -4.470 9.610 -0.389 1.00 0.00 C ATOM 384 CD1 TRP A 31 -5.659 10.272 -0.509 1.00 0.00 C ATOM 385 CD2 TRP A 31 -3.910 9.545 -1.705 1.00 0.00 C ATOM 386 NE1 TRP A 31 -5.871 10.622 -1.821 1.00 0.00 N ATOM 387 CE2 TRP A 31 -4.813 10.188 -2.574 1.00 0.00 C ATOM 388 CE3 TRP A 31 -2.733 9.008 -2.234 1.00 0.00 C ATOM 389 CZ2 TRP A 31 -4.574 10.307 -3.941 1.00 0.00 C ATOM 390 CZ3 TRP A 31 -2.497 9.126 -3.590 1.00 0.00 C ATOM 391 CH2 TRP A 31 -3.413 9.772 -4.431 1.00 0.00 C ATOM 0 H TRP A 31 -5.954 8.065 2.087 1.00 0.00 H new ATOM 0 HA TRP A 31 -3.969 7.029 0.168 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -4.244 9.629 1.720 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -2.790 9.199 0.840 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.333 10.488 0.307 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.685 11.124 -2.176 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -2.020 8.509 -1.594 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.279 10.803 -4.591 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.591 8.713 -4.009 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -3.199 9.849 -5.487 1.00 0.00 H new ATOM 402 N PHE A 32 -2.959 5.733 2.090 1.00 0.00 N ATOM 403 CA PHE A 32 -2.113 5.079 3.080 1.00 0.00 C ATOM 404 C PHE A 32 -0.678 4.957 2.575 1.00 0.00 C ATOM 405 O PHE A 32 -0.383 5.284 1.425 1.00 0.00 O ATOM 406 CB PHE A 32 -2.665 3.693 3.418 1.00 0.00 C ATOM 407 CG PHE A 32 -4.071 3.720 3.948 1.00 0.00 C ATOM 408 CD1 PHE A 32 -4.427 4.598 4.959 1.00 0.00 C ATOM 409 CD2 PHE A 32 -5.035 2.868 3.435 1.00 0.00 C ATOM 410 CE1 PHE A 32 -5.719 4.627 5.448 1.00 0.00 C ATOM 411 CE2 PHE A 32 -6.329 2.892 3.921 1.00 0.00 C ATOM 412 CZ PHE A 32 -6.671 3.772 4.929 1.00 0.00 C ATOM 0 H PHE A 32 -3.268 5.125 1.332 1.00 0.00 H new ATOM 0 HA PHE A 32 -2.112 5.692 3.981 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.634 3.071 2.524 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -2.016 3.222 4.156 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -3.686 5.268 5.370 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.773 2.178 2.647 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -5.984 5.317 6.235 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -7.072 2.223 3.513 1.00 0.00 H new ATOM 0 HZ PHE A 32 -7.681 3.791 5.311 1.00 0.00 H new ATOM 422 N HIS A 33 0.211 4.486 3.444 1.00 0.00 N ATOM 423 CA HIS A 33 1.615 4.321 3.087 1.00 0.00 C ATOM 424 C HIS A 33 1.928 2.861 2.772 1.00 0.00 C ATOM 425 O HIS A 33 1.556 1.960 3.523 1.00 0.00 O ATOM 426 CB HIS A 33 2.513 4.814 4.222 1.00 0.00 C ATOM 427 CG HIS A 33 2.554 6.305 4.348 1.00 0.00 C ATOM 428 ND1 HIS A 33 2.328 6.966 5.537 1.00 0.00 N ATOM 429 CD2 HIS A 33 2.799 7.266 3.426 1.00 0.00 C ATOM 430 CE1 HIS A 33 2.430 8.269 5.341 1.00 0.00 C ATOM 431 NE2 HIS A 33 2.716 8.477 4.068 1.00 0.00 N ATOM 0 H HIS A 33 -0.016 4.212 4.400 1.00 0.00 H new ATOM 0 HA HIS A 33 1.810 4.916 2.195 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.163 4.388 5.162 1.00 0.00 H new ATOM 0 HB3 HIS A 33 3.525 4.443 4.061 1.00 0.00 H new ATOM 0 HD2 HIS A 33 3.019 7.109 2.380 1.00 0.00 H new ATOM 0 HE1 HIS A 33 2.301 9.033 6.093 1.00 0.00 H new ATOM 0 HE2 HIS A 33 2.853 9.389 3.633 1.00 0.00 H new ATOM 439 N GLY A 34 2.614 2.635 1.656 1.00 0.00 N ATOM 440 CA GLY A 34 2.964 1.283 1.261 1.00 0.00 C ATOM 441 C GLY A 34 3.450 0.446 2.428 1.00 0.00 C ATOM 442 O GLY A 34 2.932 -0.642 2.681 1.00 0.00 O ATOM 0 H GLY A 34 2.934 3.364 1.018 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.095 0.803 0.810 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.740 1.320 0.496 1.00 0.00 H new ATOM 446 N LYS A 35 4.451 0.952 3.141 1.00 0.00 N ATOM 447 CA LYS A 35 5.009 0.245 4.287 1.00 0.00 C ATOM 448 C LYS A 35 3.954 0.050 5.372 1.00 0.00 C ATOM 449 O LYS A 35 3.909 -0.990 6.029 1.00 0.00 O ATOM 450 CB LYS A 35 6.204 1.013 4.855 1.00 0.00 C ATOM 451 CG LYS A 35 7.165 1.515 3.791 1.00 0.00 C ATOM 452 CD LYS A 35 7.712 0.374 2.951 1.00 0.00 C ATOM 453 CE LYS A 35 8.944 -0.249 3.591 1.00 0.00 C ATOM 454 NZ LYS A 35 10.148 0.612 3.429 1.00 0.00 N ATOM 0 H LYS A 35 4.893 1.850 2.945 1.00 0.00 H new ATOM 0 HA LYS A 35 5.344 -0.736 3.949 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.838 1.862 5.432 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.745 0.367 5.546 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.654 2.230 3.146 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.990 2.046 4.266 1.00 0.00 H new ATOM 0 HD2 LYS A 35 6.942 -0.387 2.824 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.964 0.741 1.956 1.00 0.00 H new ATOM 0 HE2 LYS A 35 8.757 -0.416 4.652 1.00 0.00 H new ATOM 0 HE3 LYS A 35 9.132 -1.225 3.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.994 0.084 3.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 10.244 0.891 2.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.048 1.463 4.018 1.00 0.00 H new ATOM 468 N CYS A 36 3.107 1.058 5.555 1.00 0.00 N ATOM 469 CA CYS A 36 2.053 0.998 6.559 1.00 0.00 C ATOM 470 C CYS A 36 1.091 -0.151 6.270 1.00 0.00 C ATOM 471 O CYS A 36 0.730 -0.914 7.167 1.00 0.00 O ATOM 472 CB CYS A 36 1.286 2.321 6.603 1.00 0.00 C ATOM 473 SG CYS A 36 2.071 3.602 7.633 1.00 0.00 S ATOM 0 H CYS A 36 3.131 1.926 5.020 1.00 0.00 H new ATOM 0 HA CYS A 36 2.519 0.823 7.529 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.180 2.701 5.587 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.280 2.133 6.979 1.00 0.00 H new ATOM 0 HG CYS A 36 1.473 4.740 7.440 1.00 0.00 H new ATOM 478 N VAL A 37 0.679 -0.268 5.012 1.00 0.00 N ATOM 479 CA VAL A 37 -0.240 -1.324 4.603 1.00 0.00 C ATOM 480 C VAL A 37 0.489 -2.652 4.435 1.00 0.00 C ATOM 481 O VAL A 37 -0.064 -3.614 3.901 1.00 0.00 O ATOM 482 CB VAL A 37 -0.951 -0.970 3.284 1.00 0.00 C ATOM 483 CG1 VAL A 37 -1.690 0.353 3.413 1.00 0.00 C ATOM 484 CG2 VAL A 37 0.048 -0.922 2.137 1.00 0.00 C ATOM 0 H VAL A 37 0.967 0.356 4.258 1.00 0.00 H new ATOM 0 HA VAL A 37 -0.985 -1.419 5.393 1.00 0.00 H new ATOM 0 HB VAL A 37 -1.683 -1.748 3.067 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -2.186 0.586 2.471 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.434 0.278 4.206 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.980 1.144 3.655 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.471 -0.670 1.212 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.805 -0.166 2.345 1.00 0.00 H new ATOM 0 HG23 VAL A 37 0.527 -1.895 2.031 1.00 0.00 H new ATOM 494 N LYS A 38 1.735 -2.699 4.894 1.00 0.00 N ATOM 495 CA LYS A 38 2.542 -3.909 4.796 1.00 0.00 C ATOM 496 C LYS A 38 2.781 -4.288 3.338 1.00 0.00 C ATOM 497 O LYS A 38 2.641 -5.451 2.959 1.00 0.00 O ATOM 498 CB LYS A 38 1.856 -5.065 5.529 1.00 0.00 C ATOM 499 CG LYS A 38 2.183 -5.125 7.011 1.00 0.00 C ATOM 500 CD LYS A 38 3.627 -5.534 7.247 1.00 0.00 C ATOM 501 CE LYS A 38 3.949 -5.611 8.732 1.00 0.00 C ATOM 502 NZ LYS A 38 5.387 -5.338 9.002 1.00 0.00 N ATOM 0 H LYS A 38 2.208 -1.912 5.338 1.00 0.00 H new ATOM 0 HA LYS A 38 3.506 -3.711 5.264 1.00 0.00 H new ATOM 0 HB2 LYS A 38 0.777 -4.972 5.407 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.150 -6.005 5.062 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.001 -4.151 7.464 1.00 0.00 H new ATOM 0 HG3 LYS A 38 1.518 -5.835 7.503 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.812 -6.503 6.783 1.00 0.00 H new ATOM 0 HD3 LYS A 38 4.293 -4.817 6.766 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.335 -4.892 9.275 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.690 -6.600 9.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.566 -5.400 10.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.973 -6.039 8.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.628 -4.384 8.665 1.00 0.00 H new ATOM 516 N ILE A 39 3.143 -3.300 2.527 1.00 0.00 N ATOM 517 CA ILE A 39 3.404 -3.532 1.111 1.00 0.00 C ATOM 518 C ILE A 39 4.608 -2.726 0.635 1.00 0.00 C ATOM 519 O ILE A 39 4.858 -1.620 1.115 1.00 0.00 O ATOM 520 CB ILE A 39 2.182 -3.168 0.247 1.00 0.00 C ATOM 521 CG1 ILE A 39 1.016 -4.110 0.551 1.00 0.00 C ATOM 522 CG2 ILE A 39 2.543 -3.222 -1.230 1.00 0.00 C ATOM 523 CD1 ILE A 39 -0.273 -3.719 -0.138 1.00 0.00 C ATOM 0 H ILE A 39 3.262 -2.332 2.825 1.00 0.00 H new ATOM 0 HA ILE A 39 3.615 -4.596 0.998 1.00 0.00 H new ATOM 0 HB ILE A 39 1.874 -2.151 0.489 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.288 -5.121 0.248 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.850 -4.134 1.628 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.669 -2.962 -1.828 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.346 -2.514 -1.434 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.873 -4.229 -1.487 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -1.056 -4.431 0.123 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.569 -2.720 0.183 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.124 -3.723 -1.218 1.00 0.00 H new ATOM 535 N THR A 40 5.351 -3.287 -0.314 1.00 0.00 N ATOM 536 CA THR A 40 6.528 -2.622 -0.856 1.00 0.00 C ATOM 537 C THR A 40 6.214 -1.943 -2.184 1.00 0.00 C ATOM 538 O THR A 40 5.290 -2.327 -2.901 1.00 0.00 O ATOM 539 CB THR A 40 7.689 -3.613 -1.062 1.00 0.00 C ATOM 540 OG1 THR A 40 7.214 -4.796 -1.714 1.00 0.00 O ATOM 541 CG2 THR A 40 8.327 -3.983 0.269 1.00 0.00 C ATOM 0 H THR A 40 5.158 -4.201 -0.723 1.00 0.00 H new ATOM 0 HA THR A 40 6.828 -1.869 -0.128 1.00 0.00 H new ATOM 0 HB THR A 40 8.442 -3.132 -1.687 1.00 0.00 H new ATOM 0 HG1 THR A 40 7.959 -5.420 -1.843 1.00 0.00 H new ATOM 0 HG21 THR A 40 9.144 -4.684 0.098 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.714 -3.084 0.749 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.580 -4.446 0.914 1.00 0.00 H new ATOM 549 N PRO A 41 6.999 -0.909 -2.522 1.00 0.00 N ATOM 550 CA PRO A 41 6.823 -0.156 -3.767 1.00 0.00 C ATOM 551 C PRO A 41 7.202 -0.973 -4.998 1.00 0.00 C ATOM 552 O PRO A 41 6.992 -0.541 -6.130 1.00 0.00 O ATOM 553 CB PRO A 41 7.774 1.032 -3.600 1.00 0.00 C ATOM 554 CG PRO A 41 8.816 0.552 -2.650 1.00 0.00 C ATOM 555 CD PRO A 41 8.118 -0.397 -1.715 1.00 0.00 C ATOM 0 HA PRO A 41 5.784 0.131 -3.926 1.00 0.00 H new ATOM 0 HB2 PRO A 41 8.213 1.325 -4.554 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.252 1.905 -3.207 1.00 0.00 H new ATOM 0 HG2 PRO A 41 9.627 0.052 -3.180 1.00 0.00 H new ATOM 0 HG3 PRO A 41 9.258 1.384 -2.103 1.00 0.00 H new ATOM 0 HD2 PRO A 41 8.779 -1.200 -1.390 1.00 0.00 H new ATOM 0 HD3 PRO A 41 7.766 0.110 -0.816 1.00 0.00 H new ATOM 563 N ALA A 42 7.762 -2.156 -4.767 1.00 0.00 N ATOM 564 CA ALA A 42 8.168 -3.034 -5.857 1.00 0.00 C ATOM 565 C ALA A 42 7.090 -4.070 -6.158 1.00 0.00 C ATOM 566 O ALA A 42 6.786 -4.343 -7.319 1.00 0.00 O ATOM 567 CB ALA A 42 9.483 -3.721 -5.519 1.00 0.00 C ATOM 0 H ALA A 42 7.945 -2.528 -3.835 1.00 0.00 H new ATOM 0 HA ALA A 42 8.308 -2.424 -6.749 1.00 0.00 H new ATOM 0 HB1 ALA A 42 9.774 -4.374 -6.342 1.00 0.00 H new ATOM 0 HB2 ALA A 42 10.256 -2.969 -5.361 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.362 -4.313 -4.612 1.00 0.00 H new ATOM 573 N ARG A 43 6.517 -4.643 -5.106 1.00 0.00 N ATOM 574 CA ARG A 43 5.474 -5.651 -5.258 1.00 0.00 C ATOM 575 C ARG A 43 4.171 -5.016 -5.736 1.00 0.00 C ATOM 576 O ARG A 43 3.463 -5.581 -6.569 1.00 0.00 O ATOM 577 CB ARG A 43 5.242 -6.381 -3.934 1.00 0.00 C ATOM 578 CG ARG A 43 4.116 -7.400 -3.989 1.00 0.00 C ATOM 579 CD ARG A 43 3.845 -8.006 -2.621 1.00 0.00 C ATOM 580 NE ARG A 43 4.884 -8.953 -2.226 1.00 0.00 N ATOM 581 CZ ARG A 43 5.055 -9.379 -0.979 1.00 0.00 C ATOM 582 NH1 ARG A 43 4.260 -8.944 -0.012 1.00 0.00 N ATOM 583 NH2 ARG A 43 6.022 -10.243 -0.698 1.00 0.00 N ATOM 0 H ARG A 43 6.757 -4.427 -4.138 1.00 0.00 H new ATOM 0 HA ARG A 43 5.805 -6.370 -6.007 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.163 -6.885 -3.641 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.019 -5.648 -3.159 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.210 -6.923 -4.363 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.374 -8.191 -4.694 1.00 0.00 H new ATOM 0 HD2 ARG A 43 3.779 -7.210 -1.879 1.00 0.00 H new ATOM 0 HD3 ARG A 43 2.879 -8.512 -2.633 1.00 0.00 H new ATOM 0 HE ARG A 43 5.513 -9.307 -2.947 1.00 0.00 H new ATOM 0 HH11 ARG A 43 3.515 -8.281 -0.224 1.00 0.00 H new ATOM 0 HH12 ARG A 43 4.393 -9.273 0.944 1.00 0.00 H new ATOM 0 HH21 ARG A 43 6.635 -10.581 -1.440 1.00 0.00 H new ATOM 0 HH22 ARG A 43 6.152 -10.569 0.260 1.00 0.00 H new ATOM 597 N ALA A 44 3.862 -3.839 -5.202 1.00 0.00 N ATOM 598 CA ALA A 44 2.645 -3.127 -5.575 1.00 0.00 C ATOM 599 C ALA A 44 2.376 -3.247 -7.071 1.00 0.00 C ATOM 600 O ALA A 44 1.229 -3.391 -7.494 1.00 0.00 O ATOM 601 CB ALA A 44 2.745 -1.664 -5.170 1.00 0.00 C ATOM 0 H ALA A 44 4.437 -3.358 -4.510 1.00 0.00 H new ATOM 0 HA ALA A 44 1.809 -3.583 -5.045 1.00 0.00 H new ATOM 0 HB1 ALA A 44 1.830 -1.144 -5.454 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.882 -1.594 -4.091 1.00 0.00 H new ATOM 0 HB3 ALA A 44 3.595 -1.204 -5.674 1.00 0.00 H new ATOM 607 N GLU A 45 3.439 -3.185 -7.866 1.00 0.00 N ATOM 608 CA GLU A 45 3.315 -3.285 -9.316 1.00 0.00 C ATOM 609 C GLU A 45 2.422 -4.459 -9.706 1.00 0.00 C ATOM 610 O GLU A 45 1.566 -4.338 -10.582 1.00 0.00 O ATOM 611 CB GLU A 45 4.695 -3.444 -9.958 1.00 0.00 C ATOM 612 CG GLU A 45 5.657 -2.317 -9.621 1.00 0.00 C ATOM 613 CD GLU A 45 6.959 -2.412 -10.392 1.00 0.00 C ATOM 614 OE1 GLU A 45 7.825 -3.221 -9.996 1.00 0.00 O ATOM 615 OE2 GLU A 45 7.114 -1.679 -11.390 1.00 0.00 O ATOM 0 H GLU A 45 4.395 -3.066 -7.531 1.00 0.00 H new ATOM 0 HA GLU A 45 2.856 -2.366 -9.680 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.130 -4.390 -9.635 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.579 -3.500 -11.040 1.00 0.00 H new ATOM 0 HG2 GLU A 45 5.180 -1.361 -9.836 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.870 -2.333 -8.552 1.00 0.00 H new ATOM 622 N HIS A 46 2.629 -5.596 -9.049 1.00 0.00 N ATOM 623 CA HIS A 46 1.842 -6.793 -9.326 1.00 0.00 C ATOM 624 C HIS A 46 0.455 -6.689 -8.700 1.00 0.00 C ATOM 625 O HIS A 46 -0.536 -7.123 -9.288 1.00 0.00 O ATOM 626 CB HIS A 46 2.561 -8.035 -8.797 1.00 0.00 C ATOM 627 CG HIS A 46 3.906 -8.258 -9.418 1.00 0.00 C ATOM 628 ND1 HIS A 46 4.291 -9.463 -9.966 1.00 0.00 N ATOM 629 CD2 HIS A 46 4.957 -7.421 -9.577 1.00 0.00 C ATOM 630 CE1 HIS A 46 5.522 -9.359 -10.434 1.00 0.00 C ATOM 631 NE2 HIS A 46 5.949 -8.129 -10.211 1.00 0.00 N ATOM 0 H HIS A 46 3.334 -5.714 -8.322 1.00 0.00 H new ATOM 0 HA HIS A 46 1.728 -6.880 -10.406 1.00 0.00 H new ATOM 0 HB2 HIS A 46 2.679 -7.944 -7.717 1.00 0.00 H new ATOM 0 HB3 HIS A 46 1.937 -8.910 -8.977 1.00 0.00 H new ATOM 0 HD2 HIS A 46 5.007 -6.389 -9.264 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.083 -10.145 -10.917 1.00 0.00 H new ATOM 0 HE2 HIS A 46 6.866 -7.764 -10.468 1.00 0.00 H new ATOM 640 N ILE A 47 0.392 -6.111 -7.505 1.00 0.00 N ATOM 641 CA ILE A 47 -0.874 -5.950 -6.800 1.00 0.00 C ATOM 642 C ILE A 47 -1.788 -4.971 -7.529 1.00 0.00 C ATOM 643 O ILE A 47 -1.439 -3.806 -7.723 1.00 0.00 O ATOM 644 CB ILE A 47 -0.656 -5.456 -5.358 1.00 0.00 C ATOM 645 CG1 ILE A 47 0.150 -6.483 -4.560 1.00 0.00 C ATOM 646 CG2 ILE A 47 -1.993 -5.184 -4.684 1.00 0.00 C ATOM 647 CD1 ILE A 47 0.602 -5.978 -3.207 1.00 0.00 C ATOM 0 H ILE A 47 1.203 -5.746 -7.005 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.347 -6.932 -6.771 1.00 0.00 H new ATOM 0 HB ILE A 47 -0.091 -4.524 -5.390 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.455 -7.379 -4.421 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.025 -6.776 -5.140 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.823 -4.836 -3.665 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.534 -4.420 -5.243 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -2.582 -6.101 -4.660 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.167 -6.758 -2.698 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.234 -5.100 -3.339 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.269 -5.712 -2.608 1.00 0.00 H new ATOM 659 N LYS A 48 -2.960 -5.451 -7.929 1.00 0.00 N ATOM 660 CA LYS A 48 -3.928 -4.618 -8.633 1.00 0.00 C ATOM 661 C LYS A 48 -4.933 -4.010 -7.660 1.00 0.00 C ATOM 662 O LYS A 48 -5.369 -2.872 -7.836 1.00 0.00 O ATOM 663 CB LYS A 48 -4.663 -5.441 -9.694 1.00 0.00 C ATOM 664 CG LYS A 48 -5.878 -6.178 -9.158 1.00 0.00 C ATOM 665 CD LYS A 48 -5.484 -7.473 -8.466 1.00 0.00 C ATOM 666 CE LYS A 48 -6.705 -8.244 -7.989 1.00 0.00 C ATOM 667 NZ LYS A 48 -7.573 -8.665 -9.124 1.00 0.00 N ATOM 0 H LYS A 48 -3.263 -6.413 -7.778 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.386 -3.808 -9.121 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.977 -4.780 -10.502 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.971 -6.164 -10.125 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -6.413 -5.538 -8.457 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -6.563 -6.396 -9.977 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -4.907 -8.092 -9.152 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -4.838 -7.251 -7.617 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -6.384 -9.124 -7.431 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -7.281 -7.624 -7.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -8.232 -9.402 -8.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -8.112 -7.846 -9.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -6.982 -9.041 -9.892 1.00 0.00 H new ATOM 681 N GLN A 49 -5.294 -4.774 -6.635 1.00 0.00 N ATOM 682 CA GLN A 49 -6.247 -4.309 -5.634 1.00 0.00 C ATOM 683 C GLN A 49 -6.039 -5.031 -4.307 1.00 0.00 C ATOM 684 O GLN A 49 -6.405 -6.197 -4.160 1.00 0.00 O ATOM 685 CB GLN A 49 -7.680 -4.522 -6.126 1.00 0.00 C ATOM 686 CG GLN A 49 -8.072 -3.607 -7.274 1.00 0.00 C ATOM 687 CD GLN A 49 -9.470 -3.885 -7.791 1.00 0.00 C ATOM 688 OE1 GLN A 49 -10.164 -4.771 -7.292 1.00 0.00 O ATOM 689 NE2 GLN A 49 -9.892 -3.126 -8.796 1.00 0.00 N ATOM 0 H GLN A 49 -4.941 -5.718 -6.475 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.079 -3.244 -5.476 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -7.796 -5.558 -6.443 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -8.368 -4.364 -5.295 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -8.010 -2.570 -6.944 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -7.357 -3.726 -8.088 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -9.283 -2.403 -9.179 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -10.825 -3.266 -9.184 1.00 0.00 H new ATOM 698 N TYR A 50 -5.449 -4.330 -3.345 1.00 0.00 N ATOM 699 CA TYR A 50 -5.190 -4.906 -2.030 1.00 0.00 C ATOM 700 C TYR A 50 -6.092 -4.277 -0.973 1.00 0.00 C ATOM 701 O TYR A 50 -6.264 -3.059 -0.931 1.00 0.00 O ATOM 702 CB TYR A 50 -3.723 -4.711 -1.646 1.00 0.00 C ATOM 703 CG TYR A 50 -3.451 -4.911 -0.172 1.00 0.00 C ATOM 704 CD1 TYR A 50 -3.280 -6.186 0.356 1.00 0.00 C ATOM 705 CD2 TYR A 50 -3.366 -3.828 0.693 1.00 0.00 C ATOM 706 CE1 TYR A 50 -3.033 -6.374 1.702 1.00 0.00 C ATOM 707 CE2 TYR A 50 -3.118 -4.006 2.040 1.00 0.00 C ATOM 708 CZ TYR A 50 -2.952 -5.281 2.540 1.00 0.00 C ATOM 709 OH TYR A 50 -2.705 -5.464 3.881 1.00 0.00 O ATOM 0 H TYR A 50 -5.141 -3.363 -3.451 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.408 -5.973 -2.079 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -3.111 -5.408 -2.218 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.412 -3.706 -1.931 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.341 -7.044 -0.297 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.496 -2.828 0.305 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.904 -7.371 2.096 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.054 -3.152 2.698 1.00 0.00 H new ATOM 0 HH TYR A 50 -1.900 -4.967 4.136 1.00 0.00 H new ATOM 719 N LYS A 51 -6.667 -5.118 -0.119 1.00 0.00 N ATOM 720 CA LYS A 51 -7.550 -4.647 0.941 1.00 0.00 C ATOM 721 C LYS A 51 -6.749 -4.204 2.161 1.00 0.00 C ATOM 722 O LYS A 51 -6.242 -5.033 2.918 1.00 0.00 O ATOM 723 CB LYS A 51 -8.536 -5.749 1.338 1.00 0.00 C ATOM 724 CG LYS A 51 -9.534 -5.319 2.399 1.00 0.00 C ATOM 725 CD LYS A 51 -10.484 -6.448 2.761 1.00 0.00 C ATOM 726 CE LYS A 51 -11.518 -6.678 1.669 1.00 0.00 C ATOM 727 NZ LYS A 51 -12.656 -7.510 2.148 1.00 0.00 N ATOM 0 H LYS A 51 -6.537 -6.129 -0.141 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.105 -3.789 0.562 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -9.079 -6.075 0.451 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.977 -6.610 1.705 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.000 -4.992 3.291 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.105 -4.464 2.038 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -9.916 -7.364 2.925 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -10.989 -6.214 3.698 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.894 -5.717 1.317 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -11.044 -7.167 0.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -13.338 -7.643 1.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.301 -8.436 2.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -13.124 -7.032 2.944 1.00 0.00 H new ATOM 741 N CYS A 52 -6.639 -2.893 2.347 1.00 0.00 N ATOM 742 CA CYS A 52 -5.901 -2.339 3.475 1.00 0.00 C ATOM 743 C CYS A 52 -6.344 -2.985 4.785 1.00 0.00 C ATOM 744 O CYS A 52 -7.456 -3.498 4.908 1.00 0.00 O ATOM 745 CB CYS A 52 -6.100 -0.824 3.548 1.00 0.00 C ATOM 746 SG CYS A 52 -7.518 -0.309 4.569 1.00 0.00 S ATOM 0 H CYS A 52 -7.052 -2.194 1.730 1.00 0.00 H new ATOM 0 HA CYS A 52 -4.843 -2.553 3.324 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -5.194 -0.368 3.947 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -6.233 -0.437 2.538 1.00 0.00 H new ATOM 0 HG CYS A 52 -8.525 -1.099 4.343 1.00 0.00 H new ATOM 751 N PRO A 53 -5.453 -2.960 5.787 1.00 0.00 N ATOM 752 CA PRO A 53 -5.730 -3.537 7.106 1.00 0.00 C ATOM 753 C PRO A 53 -6.772 -2.740 7.882 1.00 0.00 C ATOM 754 O PRO A 53 -7.365 -3.239 8.838 1.00 0.00 O ATOM 755 CB PRO A 53 -4.373 -3.473 7.813 1.00 0.00 C ATOM 756 CG PRO A 53 -3.650 -2.356 7.143 1.00 0.00 C ATOM 757 CD PRO A 53 -4.108 -2.365 5.711 1.00 0.00 C ATOM 0 HA PRO A 53 -6.141 -4.544 7.031 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -4.491 -3.285 8.880 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -3.830 -4.413 7.713 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -3.878 -1.402 7.619 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -2.571 -2.495 7.208 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -4.137 -1.359 5.292 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -3.443 -2.954 5.080 1.00 0.00 H new ATOM 765 N SER A 54 -6.992 -1.497 7.463 1.00 0.00 N ATOM 766 CA SER A 54 -7.962 -0.629 8.121 1.00 0.00 C ATOM 767 C SER A 54 -9.376 -1.182 7.971 1.00 0.00 C ATOM 768 O SER A 54 -10.167 -1.160 8.914 1.00 0.00 O ATOM 769 CB SER A 54 -7.890 0.784 7.539 1.00 0.00 C ATOM 770 OG SER A 54 -8.316 1.748 8.486 1.00 0.00 O ATOM 0 H SER A 54 -6.512 -1.069 6.671 1.00 0.00 H new ATOM 0 HA SER A 54 -7.717 -0.590 9.182 1.00 0.00 H new ATOM 0 HB2 SER A 54 -6.868 1.001 7.229 1.00 0.00 H new ATOM 0 HB3 SER A 54 -8.514 0.846 6.647 1.00 0.00 H new ATOM 0 HG SER A 54 -8.259 2.643 8.090 1.00 0.00 H new ATOM 776 N CYS A 55 -9.686 -1.678 6.778 1.00 0.00 N ATOM 777 CA CYS A 55 -11.004 -2.237 6.501 1.00 0.00 C ATOM 778 C CYS A 55 -11.024 -3.740 6.765 1.00 0.00 C ATOM 779 O CYS A 55 -11.842 -4.234 7.541 1.00 0.00 O ATOM 780 CB CYS A 55 -11.406 -1.958 5.052 1.00 0.00 C ATOM 781 SG CYS A 55 -10.071 -2.233 3.844 1.00 0.00 S ATOM 0 H CYS A 55 -9.042 -1.704 5.987 1.00 0.00 H new ATOM 0 HA CYS A 55 -11.721 -1.759 7.168 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -12.253 -2.593 4.792 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -11.746 -0.925 4.973 1.00 0.00 H new ATOM 0 HG CYS A 55 -9.032 -2.726 4.450 1.00 0.00 H new ATOM 786 N SER A 56 -10.117 -4.462 6.114 1.00 0.00 N ATOM 787 CA SER A 56 -10.032 -5.908 6.275 1.00 0.00 C ATOM 788 C SER A 56 -10.248 -6.306 7.732 1.00 0.00 C ATOM 789 O SER A 56 -10.741 -7.396 8.023 1.00 0.00 O ATOM 790 CB SER A 56 -8.673 -6.417 5.792 1.00 0.00 C ATOM 791 OG SER A 56 -7.727 -6.426 6.847 1.00 0.00 O ATOM 0 H SER A 56 -9.431 -4.068 5.470 1.00 0.00 H new ATOM 0 HA SER A 56 -10.818 -6.363 5.672 1.00 0.00 H new ATOM 0 HB2 SER A 56 -8.781 -7.423 5.388 1.00 0.00 H new ATOM 0 HB3 SER A 56 -8.312 -5.785 4.981 1.00 0.00 H new ATOM 0 HG SER A 56 -6.867 -6.757 6.513 1.00 0.00 H new ATOM 797 N ASN A 57 -9.876 -5.414 8.644 1.00 0.00 N ATOM 798 CA ASN A 57 -10.028 -5.672 10.072 1.00 0.00 C ATOM 799 C ASN A 57 -11.489 -5.935 10.424 1.00 0.00 C ATOM 800 O ASN A 57 -11.834 -6.999 10.937 1.00 0.00 O ATOM 801 CB ASN A 57 -9.501 -4.487 10.884 1.00 0.00 C ATOM 802 CG ASN A 57 -9.886 -4.572 12.348 1.00 0.00 C ATOM 803 OD1 ASN A 57 -11.059 -4.446 12.701 1.00 0.00 O ATOM 804 ND2 ASN A 57 -8.898 -4.788 13.208 1.00 0.00 N ATOM 0 H ASN A 57 -9.467 -4.507 8.420 1.00 0.00 H new ATOM 0 HA ASN A 57 -9.447 -6.561 10.320 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -8.415 -4.446 10.799 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -9.889 -3.560 10.462 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -9.096 -4.856 14.206 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -7.940 -4.886 12.871 1.00 0.00 H new