USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 282 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 8 ASN : amide:sc= 0.0193 K(o=0.019,f=-2.6!) USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -125:sc= 0.0929 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 134:sc= 0.401 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00723 USER MOD Single : A 26 TYR OH : rot 180:sc= -0.081 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.403 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -175:sc= 0.571 USER MOD Single : A 39 THR OG1 : rot 43:sc= 0.0362 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.631 -9.223 9.806 1.00 0.00 N ATOM 2 CA GLY A 1 1.785 -8.009 9.729 1.00 0.00 C ATOM 3 C GLY A 1 0.825 -8.062 8.558 1.00 0.00 C ATOM 4 O GLY A 1 0.674 -9.106 7.924 1.00 0.00 O ATOM 0 H1 GLY A 1 2.534 -9.654 10.747 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.328 -9.904 9.080 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.625 -8.964 9.644 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.221 -7.900 10.656 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.421 -7.129 9.637 1.00 0.00 H new ATOM 10 N THR A 2 0.190 -6.936 8.259 1.00 0.00 N ATOM 11 CA THR A 2 -0.735 -6.848 7.138 1.00 0.00 C ATOM 12 C THR A 2 0.027 -6.572 5.844 1.00 0.00 C ATOM 13 O THR A 2 -0.187 -5.559 5.175 1.00 0.00 O ATOM 14 CB THR A 2 -1.797 -5.752 7.377 1.00 0.00 C ATOM 15 OG1 THR A 2 -1.168 -4.515 7.739 1.00 0.00 O ATOM 16 CG2 THR A 2 -2.761 -6.169 8.476 1.00 0.00 C ATOM 0 H THR A 2 0.300 -6.067 8.781 1.00 0.00 H new ATOM 0 HA THR A 2 -1.250 -7.805 7.049 1.00 0.00 H new ATOM 0 HB THR A 2 -2.353 -5.615 6.450 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.567 -3.782 7.224 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.501 -5.383 8.629 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.265 -7.091 8.187 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.209 -6.332 9.402 1.00 0.00 H new ATOM 24 N ALA A 3 0.920 -7.492 5.500 1.00 0.00 N ATOM 25 CA ALA A 3 1.799 -7.322 4.357 1.00 0.00 C ATOM 26 C ALA A 3 1.098 -7.673 3.053 1.00 0.00 C ATOM 27 O ALA A 3 0.486 -8.736 2.926 1.00 0.00 O ATOM 28 CB ALA A 3 3.051 -8.172 4.527 1.00 0.00 C ATOM 0 H ALA A 3 1.052 -8.369 6.003 1.00 0.00 H new ATOM 0 HA ALA A 3 2.082 -6.271 4.308 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.703 -8.036 3.664 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.578 -7.867 5.431 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.770 -9.222 4.608 1.00 0.00 H new ATOM 34 N CYS A 4 1.198 -6.778 2.087 1.00 0.00 N ATOM 35 CA CYS A 4 0.635 -7.008 0.767 1.00 0.00 C ATOM 36 C CYS A 4 1.693 -6.737 -0.293 1.00 0.00 C ATOM 37 O CYS A 4 2.641 -5.985 -0.050 1.00 0.00 O ATOM 38 CB CYS A 4 -0.604 -6.129 0.551 1.00 0.00 C ATOM 39 SG CYS A 4 -0.337 -4.351 0.860 1.00 0.00 S ATOM 0 H CYS A 4 1.667 -5.879 2.192 1.00 0.00 H new ATOM 0 HA CYS A 4 0.320 -8.048 0.686 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.951 -6.258 -0.474 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.402 -6.482 1.204 1.00 0.00 H new ATOM 44 N SER A 5 1.562 -7.363 -1.455 1.00 0.00 N ATOM 45 CA SER A 5 2.560 -7.207 -2.501 1.00 0.00 C ATOM 46 C SER A 5 1.929 -7.028 -3.877 1.00 0.00 C ATOM 47 O SER A 5 1.108 -7.833 -4.316 1.00 0.00 O ATOM 48 CB SER A 5 3.518 -8.400 -2.500 1.00 0.00 C ATOM 49 OG SER A 5 2.820 -9.632 -2.368 1.00 0.00 O ATOM 0 H SER A 5 0.783 -7.977 -1.694 1.00 0.00 H new ATOM 0 HA SER A 5 3.120 -6.297 -2.285 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.095 -8.405 -3.425 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.230 -8.295 -1.681 1.00 0.00 H new ATOM 0 HG SER A 5 3.461 -10.373 -2.373 1.00 0.00 H new ATOM 55 N CYS A 6 2.327 -5.959 -4.541 1.00 0.00 N ATOM 56 CA CYS A 6 1.915 -5.686 -5.907 1.00 0.00 C ATOM 57 C CYS A 6 3.127 -5.829 -6.827 1.00 0.00 C ATOM 58 O CYS A 6 3.949 -4.914 -6.944 1.00 0.00 O ATOM 59 CB CYS A 6 1.321 -4.274 -6.014 1.00 0.00 C ATOM 60 SG CYS A 6 -0.057 -3.948 -4.859 1.00 0.00 S ATOM 0 H CYS A 6 2.948 -5.252 -4.147 1.00 0.00 H new ATOM 0 HA CYS A 6 1.146 -6.398 -6.207 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.111 -3.545 -5.833 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.970 -4.117 -7.034 1.00 0.00 H new ATOM 65 N GLY A 7 3.263 -7.000 -7.443 1.00 0.00 N ATOM 66 CA GLY A 7 4.412 -7.262 -8.291 1.00 0.00 C ATOM 67 C GLY A 7 5.687 -7.385 -7.481 1.00 0.00 C ATOM 68 O GLY A 7 5.835 -8.307 -6.677 1.00 0.00 O ATOM 0 H GLY A 7 2.599 -7.771 -7.370 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.248 -8.181 -8.854 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.519 -6.458 -9.019 1.00 0.00 H new ATOM 72 N ASN A 8 6.600 -6.442 -7.669 1.00 0.00 N ATOM 73 CA ASN A 8 7.846 -6.431 -6.912 1.00 0.00 C ATOM 74 C ASN A 8 7.717 -5.516 -5.702 1.00 0.00 C ATOM 75 O ASN A 8 8.580 -5.503 -4.820 1.00 0.00 O ATOM 76 CB ASN A 8 9.022 -5.953 -7.772 1.00 0.00 C ATOM 77 CG ASN A 8 8.998 -4.455 -8.032 1.00 0.00 C ATOM 78 OD1 ASN A 8 7.939 -3.859 -8.243 1.00 0.00 O ATOM 79 ND2 ASN A 8 10.165 -3.836 -7.986 1.00 0.00 N ATOM 0 H ASN A 8 6.503 -5.677 -8.336 1.00 0.00 H new ATOM 0 HA ASN A 8 8.041 -7.454 -6.590 1.00 0.00 H new ATOM 0 HB2 ASN A 8 9.957 -6.215 -7.277 1.00 0.00 H new ATOM 0 HB3 ASN A 8 9.007 -6.482 -8.725 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.213 -2.827 -8.128 1.00 0.00 H new ATOM 0 HD22 ASN A 8 11.017 -4.367 -7.809 1.00 0.00 H new ATOM 86 N SER A 9 6.637 -4.748 -5.673 1.00 0.00 N ATOM 87 CA SER A 9 6.424 -3.773 -4.622 1.00 0.00 C ATOM 88 C SER A 9 5.691 -4.420 -3.457 1.00 0.00 C ATOM 89 O SER A 9 4.520 -4.771 -3.566 1.00 0.00 O ATOM 90 CB SER A 9 5.632 -2.586 -5.174 1.00 0.00 C ATOM 91 OG SER A 9 6.267 -2.059 -6.329 1.00 0.00 O ATOM 0 H SER A 9 5.894 -4.785 -6.370 1.00 0.00 H new ATOM 0 HA SER A 9 7.386 -3.409 -4.261 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.618 -2.901 -5.421 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.548 -1.811 -4.412 1.00 0.00 H new ATOM 0 HG SER A 9 5.748 -1.302 -6.671 1.00 0.00 H new ATOM 97 N LYS A 10 6.387 -4.598 -2.348 1.00 0.00 N ATOM 98 CA LYS A 10 5.807 -5.264 -1.195 1.00 0.00 C ATOM 99 C LYS A 10 5.844 -4.367 0.032 1.00 0.00 C ATOM 100 O LYS A 10 6.884 -3.807 0.376 1.00 0.00 O ATOM 101 CB LYS A 10 6.536 -6.580 -0.931 1.00 0.00 C ATOM 102 CG LYS A 10 8.029 -6.437 -0.697 1.00 0.00 C ATOM 103 CD LYS A 10 8.679 -7.791 -0.475 1.00 0.00 C ATOM 104 CE LYS A 10 8.477 -8.713 -1.669 1.00 0.00 C ATOM 105 NZ LYS A 10 9.011 -10.077 -1.413 1.00 0.00 N ATOM 0 H LYS A 10 7.352 -4.292 -2.221 1.00 0.00 H new ATOM 0 HA LYS A 10 4.761 -5.481 -1.411 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.089 -7.060 -0.060 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.376 -7.246 -1.779 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.489 -5.945 -1.554 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.205 -5.799 0.169 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.746 -7.658 -0.294 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.260 -8.254 0.418 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.414 -8.777 -1.902 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.970 -8.288 -2.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.854 -10.674 -2.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.030 -10.019 -1.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.523 -10.493 -0.594 1.00 0.00 H new ATOM 119 N GLY A 11 4.706 -4.232 0.684 1.00 0.00 N ATOM 120 CA GLY A 11 4.611 -3.359 1.827 1.00 0.00 C ATOM 121 C GLY A 11 3.466 -3.728 2.735 1.00 0.00 C ATOM 122 O GLY A 11 3.187 -4.908 2.943 1.00 0.00 O ATOM 0 H GLY A 11 3.841 -4.715 0.440 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.544 -3.397 2.389 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.485 -2.331 1.487 1.00 0.00 H new ATOM 126 N ILE A 12 2.784 -2.720 3.246 1.00 0.00 N ATOM 127 CA ILE A 12 1.753 -2.919 4.248 1.00 0.00 C ATOM 128 C ILE A 12 0.460 -2.237 3.818 1.00 0.00 C ATOM 129 O ILE A 12 0.487 -1.109 3.311 1.00 0.00 O ATOM 130 CB ILE A 12 2.196 -2.342 5.618 1.00 0.00 C ATOM 131 CG1 ILE A 12 3.544 -2.930 6.057 1.00 0.00 C ATOM 132 CG2 ILE A 12 1.136 -2.592 6.681 1.00 0.00 C ATOM 133 CD1 ILE A 12 3.532 -4.433 6.234 1.00 0.00 C ATOM 0 H ILE A 12 2.928 -1.746 2.980 1.00 0.00 H new ATOM 0 HA ILE A 12 1.588 -3.992 4.348 1.00 0.00 H new ATOM 0 HB ILE A 12 2.318 -1.265 5.499 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.301 -2.668 5.318 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.842 -2.466 6.997 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.470 -2.178 7.632 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.203 -2.113 6.384 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.975 -3.665 6.789 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.521 -4.771 6.545 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.800 -4.704 6.995 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.266 -4.908 5.290 1.00 0.00 H new ATOM 145 N TYR A 13 -0.671 -2.908 3.994 1.00 0.00 N ATOM 146 CA TYR A 13 -1.940 -2.258 3.739 1.00 0.00 C ATOM 147 C TYR A 13 -2.511 -1.730 5.047 1.00 0.00 C ATOM 148 O TYR A 13 -2.532 -2.427 6.065 1.00 0.00 O ATOM 149 CB TYR A 13 -2.938 -3.171 3.000 1.00 0.00 C ATOM 150 CG TYR A 13 -3.740 -4.126 3.859 1.00 0.00 C ATOM 151 CD1 TYR A 13 -4.962 -3.737 4.405 1.00 0.00 C ATOM 152 CD2 TYR A 13 -3.295 -5.418 4.100 1.00 0.00 C ATOM 153 CE1 TYR A 13 -5.712 -4.613 5.163 1.00 0.00 C ATOM 154 CE2 TYR A 13 -4.040 -6.299 4.861 1.00 0.00 C ATOM 155 CZ TYR A 13 -5.247 -5.889 5.391 1.00 0.00 C ATOM 156 OH TYR A 13 -5.998 -6.766 6.139 1.00 0.00 O ATOM 0 H TYR A 13 -0.732 -3.878 4.305 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.763 -1.419 3.067 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.635 -2.540 2.449 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.386 -3.755 2.264 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.327 -2.735 4.232 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.351 -5.740 3.686 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.659 -4.299 5.576 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.680 -7.302 5.040 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.529 -7.624 6.205 1.00 0.00 H new ATOM 166 N TRP A 14 -2.938 -0.485 5.011 1.00 0.00 N ATOM 167 CA TRP A 14 -3.424 0.202 6.189 1.00 0.00 C ATOM 168 C TRP A 14 -4.933 0.345 6.099 1.00 0.00 C ATOM 169 O TRP A 14 -5.474 0.532 5.011 1.00 0.00 O ATOM 170 CB TRP A 14 -2.756 1.578 6.301 1.00 0.00 C ATOM 171 CG TRP A 14 -1.262 1.508 6.436 1.00 0.00 C ATOM 172 CD1 TRP A 14 -0.363 1.151 5.470 1.00 0.00 C ATOM 173 CD2 TRP A 14 -0.492 1.816 7.602 1.00 0.00 C ATOM 174 NE1 TRP A 14 0.913 1.199 5.972 1.00 0.00 N ATOM 175 CE2 TRP A 14 0.863 1.607 7.275 1.00 0.00 C ATOM 176 CE3 TRP A 14 -0.814 2.242 8.896 1.00 0.00 C ATOM 177 CZ2 TRP A 14 1.889 1.814 8.193 1.00 0.00 C ATOM 178 CZ3 TRP A 14 0.207 2.448 9.802 1.00 0.00 C ATOM 179 CH2 TRP A 14 1.543 2.231 9.449 1.00 0.00 C ATOM 0 H TRP A 14 -2.958 0.080 4.162 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.176 -0.374 7.081 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.006 2.168 5.419 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.167 2.104 7.163 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.620 0.872 4.459 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.762 0.968 5.456 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -1.843 2.407 9.180 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.922 1.651 7.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.030 2.783 10.801 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.317 2.396 10.183 1.00 0.00 H new ATOM 190 N PHE A 15 -5.605 0.271 7.232 1.00 0.00 N ATOM 191 CA PHE A 15 -7.059 0.260 7.245 1.00 0.00 C ATOM 192 C PHE A 15 -7.620 1.659 7.034 1.00 0.00 C ATOM 193 O PHE A 15 -7.508 2.521 7.906 1.00 0.00 O ATOM 194 CB PHE A 15 -7.581 -0.323 8.561 1.00 0.00 C ATOM 195 CG PHE A 15 -7.254 -1.778 8.749 1.00 0.00 C ATOM 196 CD1 PHE A 15 -8.108 -2.760 8.273 1.00 0.00 C ATOM 197 CD2 PHE A 15 -6.097 -2.166 9.409 1.00 0.00 C ATOM 198 CE1 PHE A 15 -7.813 -4.100 8.445 1.00 0.00 C ATOM 199 CE2 PHE A 15 -5.798 -3.505 9.585 1.00 0.00 C ATOM 200 CZ PHE A 15 -6.658 -4.472 9.103 1.00 0.00 C ATOM 0 H PHE A 15 -5.171 0.218 8.154 1.00 0.00 H new ATOM 0 HA PHE A 15 -7.395 -0.371 6.422 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -7.161 0.245 9.391 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.663 -0.195 8.601 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -9.015 -2.475 7.761 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.422 -1.414 9.790 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.486 -4.855 8.065 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.893 -3.794 10.099 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.427 -5.518 9.241 1.00 0.00 H new ATOM 210 N TYR A 16 -8.193 1.865 5.849 1.00 0.00 N ATOM 211 CA TYR A 16 -8.877 3.110 5.489 1.00 0.00 C ATOM 212 C TYR A 16 -8.005 4.336 5.744 1.00 0.00 C ATOM 213 O TYR A 16 -8.381 5.222 6.536 1.00 0.00 O ATOM 214 CB TYR A 16 -10.191 3.233 6.268 1.00 0.00 C ATOM 215 CG TYR A 16 -11.065 2.005 6.174 1.00 0.00 C ATOM 216 CD1 TYR A 16 -11.840 1.764 5.049 1.00 0.00 C ATOM 217 CD2 TYR A 16 -11.111 1.089 7.215 1.00 0.00 C ATOM 218 CE1 TYR A 16 -12.633 0.637 4.961 1.00 0.00 C ATOM 219 CE2 TYR A 16 -11.899 -0.039 7.135 1.00 0.00 C ATOM 220 CZ TYR A 16 -12.660 -0.258 6.008 1.00 0.00 C ATOM 221 OH TYR A 16 -13.453 -1.381 5.927 1.00 0.00 O ATOM 0 H TYR A 16 -8.197 1.168 5.104 1.00 0.00 H new ATOM 0 HA TYR A 16 -9.087 3.070 4.420 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.966 3.429 7.316 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.746 4.094 5.895 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -11.823 2.468 4.230 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.520 1.263 8.102 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -13.228 0.458 4.078 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -11.920 -0.747 7.951 1.00 0.00 H new ATOM 0 HH TYR A 16 -13.357 -1.909 6.747 1.00 0.00 H new ATOM 231 N ARG A 17 -6.843 4.392 5.073 1.00 0.00 N ATOM 232 CA ARG A 17 -5.919 5.499 5.266 1.00 0.00 C ATOM 233 C ARG A 17 -5.472 6.081 3.933 1.00 0.00 C ATOM 234 O ARG A 17 -4.467 5.656 3.369 1.00 0.00 O ATOM 235 CB ARG A 17 -4.706 5.041 6.079 1.00 0.00 C ATOM 236 CG ARG A 17 -4.953 4.993 7.577 1.00 0.00 C ATOM 237 CD ARG A 17 -3.834 4.260 8.297 1.00 0.00 C ATOM 238 NE ARG A 17 -3.889 4.431 9.749 1.00 0.00 N ATOM 239 CZ ARG A 17 -4.753 3.808 10.556 1.00 0.00 C ATOM 240 NH1 ARG A 17 -5.719 3.043 10.059 1.00 0.00 N ATOM 241 NH2 ARG A 17 -4.653 3.974 11.867 1.00 0.00 N ATOM 0 H ARG A 17 -6.532 3.689 4.403 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.440 6.282 5.817 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.405 4.050 5.738 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.872 5.714 5.879 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.036 6.008 7.967 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.903 4.496 7.776 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.889 3.198 8.058 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.873 4.621 7.929 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.220 5.072 10.176 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.808 2.925 9.050 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.372 2.573 10.687 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.922 4.573 12.251 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.307 3.503 12.492 1.00 0.00 H new ATOM 255 N PRO A 18 -6.221 7.065 3.412 1.00 0.00 N ATOM 256 CA PRO A 18 -5.872 7.765 2.173 1.00 0.00 C ATOM 257 C PRO A 18 -4.681 8.701 2.372 1.00 0.00 C ATOM 258 O PRO A 18 -4.287 9.446 1.451 1.00 0.00 O ATOM 259 CB PRO A 18 -7.139 8.566 1.828 1.00 0.00 C ATOM 260 CG PRO A 18 -8.195 8.078 2.765 1.00 0.00 C ATOM 261 CD PRO A 18 -7.474 7.573 3.978 1.00 0.00 C ATOM 0 HA PRO A 18 -5.575 7.076 1.383 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.971 9.636 1.951 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.432 8.406 0.790 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.884 8.881 3.027 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.787 7.286 2.306 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.299 8.366 4.706 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -8.036 6.790 4.488 1.00 0.00 H new ATOM 269 N SER A 19 -4.134 8.671 3.597 1.00 0.00 N ATOM 270 CA SER A 19 -2.921 9.391 3.923 1.00 0.00 C ATOM 271 C SER A 19 -1.773 8.400 4.075 1.00 0.00 C ATOM 272 O SER A 19 -1.440 7.982 5.183 1.00 0.00 O ATOM 273 CB SER A 19 -3.107 10.191 5.214 1.00 0.00 C ATOM 274 OG SER A 19 -4.209 11.081 5.114 1.00 0.00 O ATOM 0 H SER A 19 -4.528 8.146 4.378 1.00 0.00 H new ATOM 0 HA SER A 19 -2.690 10.090 3.119 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.263 9.508 6.049 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.199 10.755 5.429 1.00 0.00 H new ATOM 0 HG SER A 19 -4.305 11.578 5.953 1.00 0.00 H new ATOM 280 N CYS A 20 -1.197 8.006 2.950 1.00 0.00 N ATOM 281 CA CYS A 20 -0.102 7.054 2.940 1.00 0.00 C ATOM 282 C CYS A 20 1.194 7.766 3.320 1.00 0.00 C ATOM 283 O CYS A 20 1.631 8.687 2.626 1.00 0.00 O ATOM 284 CB CYS A 20 0.013 6.407 1.554 1.00 0.00 C ATOM 285 SG CYS A 20 1.235 5.057 1.447 1.00 0.00 S ATOM 0 H CYS A 20 -1.474 8.335 2.025 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.292 6.266 3.669 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.964 6.019 1.266 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.277 7.177 0.829 1.00 0.00 H new ATOM 290 N PRO A 21 1.805 7.365 4.447 1.00 0.00 N ATOM 291 CA PRO A 21 2.994 8.034 4.995 1.00 0.00 C ATOM 292 C PRO A 21 4.208 7.927 4.076 1.00 0.00 C ATOM 293 O PRO A 21 4.640 6.828 3.730 1.00 0.00 O ATOM 294 CB PRO A 21 3.261 7.291 6.313 1.00 0.00 C ATOM 295 CG PRO A 21 2.014 6.523 6.603 1.00 0.00 C ATOM 296 CD PRO A 21 1.387 6.225 5.274 1.00 0.00 C ATOM 0 HA PRO A 21 2.824 9.103 5.119 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.119 6.625 6.220 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.486 7.990 7.118 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.240 5.603 7.142 1.00 0.00 H new ATOM 0 HG3 PRO A 21 1.337 7.102 7.231 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.740 5.279 4.864 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.302 6.156 5.346 1.00 0.00 H new ATOM 304 N THR A 22 4.781 9.070 3.714 1.00 0.00 N ATOM 305 CA THR A 22 5.942 9.112 2.835 1.00 0.00 C ATOM 306 C THR A 22 7.233 8.797 3.608 1.00 0.00 C ATOM 307 O THR A 22 8.332 9.199 3.223 1.00 0.00 O ATOM 308 CB THR A 22 6.055 10.499 2.176 1.00 0.00 C ATOM 309 OG1 THR A 22 4.744 11.060 1.989 1.00 0.00 O ATOM 310 CG2 THR A 22 6.740 10.396 0.831 1.00 0.00 C ATOM 0 H THR A 22 4.456 9.987 4.020 1.00 0.00 H new ATOM 0 HA THR A 22 5.810 8.353 2.064 1.00 0.00 H new ATOM 0 HB THR A 22 6.645 11.140 2.831 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.823 11.943 1.571 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.810 11.387 0.382 1.00 0.00 H new ATOM 0 HG22 THR A 22 7.741 9.986 0.963 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.163 9.741 0.178 1.00 0.00 H new ATOM 318 N ASP A 23 7.080 8.062 4.701 1.00 0.00 N ATOM 319 CA ASP A 23 8.199 7.712 5.570 1.00 0.00 C ATOM 320 C ASP A 23 8.767 6.347 5.202 1.00 0.00 C ATOM 321 O ASP A 23 9.946 6.070 5.416 1.00 0.00 O ATOM 322 CB ASP A 23 7.729 7.698 7.030 1.00 0.00 C ATOM 323 CG ASP A 23 8.783 7.177 7.988 1.00 0.00 C ATOM 324 OD1 ASP A 23 9.596 7.985 8.483 1.00 0.00 O ATOM 325 OD2 ASP A 23 8.797 5.959 8.267 1.00 0.00 O ATOM 0 H ASP A 23 6.181 7.692 5.011 1.00 0.00 H new ATOM 0 HA ASP A 23 8.984 8.457 5.441 1.00 0.00 H new ATOM 0 HB2 ASP A 23 7.446 8.709 7.324 1.00 0.00 H new ATOM 0 HB3 ASP A 23 6.835 7.080 7.112 1.00 0.00 H new ATOM 330 N ARG A 24 7.927 5.507 4.618 1.00 0.00 N ATOM 331 CA ARG A 24 8.276 4.111 4.393 1.00 0.00 C ATOM 332 C ARG A 24 8.731 3.854 2.959 1.00 0.00 C ATOM 333 O ARG A 24 8.734 2.713 2.508 1.00 0.00 O ATOM 334 CB ARG A 24 7.080 3.224 4.722 1.00 0.00 C ATOM 335 CG ARG A 24 6.709 3.210 6.196 1.00 0.00 C ATOM 336 CD ARG A 24 7.764 2.493 7.015 1.00 0.00 C ATOM 337 NE ARG A 24 7.991 1.137 6.523 1.00 0.00 N ATOM 338 CZ ARG A 24 9.183 0.552 6.479 1.00 0.00 C ATOM 339 NH1 ARG A 24 10.266 1.192 6.917 1.00 0.00 N ATOM 340 NH2 ARG A 24 9.288 -0.671 5.985 1.00 0.00 N ATOM 0 H ARG A 24 6.997 5.767 4.290 1.00 0.00 H new ATOM 0 HA ARG A 24 9.113 3.871 5.049 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.220 3.562 4.144 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.298 2.205 4.403 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.597 4.233 6.556 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.745 2.718 6.327 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.697 3.055 6.981 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.453 2.455 8.059 1.00 0.00 H new ATOM 0 HE ARG A 24 7.185 0.606 6.193 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.184 2.138 7.290 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.178 0.736 6.880 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.458 -1.156 5.642 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.199 -1.129 5.947 1.00 0.00 H new ATOM 354 N GLY A 25 9.083 4.917 2.244 1.00 0.00 N ATOM 355 CA GLY A 25 9.626 4.777 0.897 1.00 0.00 C ATOM 356 C GLY A 25 8.718 4.005 -0.049 1.00 0.00 C ATOM 357 O GLY A 25 9.202 3.420 -1.043 1.00 0.00 O ATOM 0 H GLY A 25 9.003 5.880 2.572 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.809 5.769 0.483 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.591 4.273 0.954 1.00 0.00 H new ATOM 361 N TYR A 26 7.409 3.998 0.273 1.00 0.00 N ATOM 362 CA TYR A 26 6.401 3.309 -0.535 1.00 0.00 C ATOM 363 C TYR A 26 6.550 3.644 -2.016 1.00 0.00 C ATOM 364 O TYR A 26 6.575 4.813 -2.401 1.00 0.00 O ATOM 365 CB TYR A 26 4.995 3.689 -0.072 1.00 0.00 C ATOM 366 CG TYR A 26 4.665 3.269 1.346 1.00 0.00 C ATOM 367 CD1 TYR A 26 4.750 1.942 1.740 1.00 0.00 C ATOM 368 CD2 TYR A 26 4.236 4.201 2.279 1.00 0.00 C ATOM 369 CE1 TYR A 26 4.416 1.554 3.027 1.00 0.00 C ATOM 370 CE2 TYR A 26 3.906 3.824 3.567 1.00 0.00 C ATOM 371 CZ TYR A 26 3.993 2.500 3.934 1.00 0.00 C ATOM 372 OH TYR A 26 3.662 2.123 5.215 1.00 0.00 O ATOM 0 H TYR A 26 7.030 4.468 1.095 1.00 0.00 H new ATOM 0 HA TYR A 26 6.554 2.238 -0.403 1.00 0.00 H new ATOM 0 HB2 TYR A 26 4.879 4.770 -0.154 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.269 3.239 -0.749 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.082 1.198 1.031 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.158 5.240 1.994 1.00 0.00 H new ATOM 0 HE1 TYR A 26 4.487 0.516 3.317 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.581 4.565 4.283 1.00 0.00 H new ATOM 0 HH TYR A 26 3.384 2.911 5.727 1.00 0.00 H new ATOM 382 N THR A 27 6.636 2.609 -2.838 1.00 0.00 N ATOM 383 CA THR A 27 6.838 2.779 -4.266 1.00 0.00 C ATOM 384 C THR A 27 5.496 2.908 -4.981 1.00 0.00 C ATOM 385 O THR A 27 5.352 3.688 -5.925 1.00 0.00 O ATOM 386 CB THR A 27 7.626 1.588 -4.841 1.00 0.00 C ATOM 387 OG1 THR A 27 8.820 1.388 -4.069 1.00 0.00 O ATOM 388 CG2 THR A 27 7.991 1.819 -6.301 1.00 0.00 C ATOM 0 H THR A 27 6.568 1.637 -2.536 1.00 0.00 H new ATOM 0 HA THR A 27 7.412 3.692 -4.426 1.00 0.00 H new ATOM 0 HB THR A 27 6.995 0.701 -4.787 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.322 0.629 -4.433 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.547 0.960 -6.677 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.081 1.948 -6.887 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.607 2.715 -6.385 1.00 0.00 H new ATOM 396 N GLY A 28 4.516 2.146 -4.518 1.00 0.00 N ATOM 397 CA GLY A 28 3.192 2.205 -5.092 1.00 0.00 C ATOM 398 C GLY A 28 2.113 2.129 -4.038 1.00 0.00 C ATOM 399 O GLY A 28 2.405 1.935 -2.854 1.00 0.00 O ATOM 0 H GLY A 28 4.618 1.484 -3.749 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.083 3.131 -5.656 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.067 1.385 -5.799 1.00 0.00 H new ATOM 403 N SER A 29 0.871 2.283 -4.462 1.00 0.00 N ATOM 404 CA SER A 29 -0.259 2.223 -3.556 1.00 0.00 C ATOM 405 C SER A 29 -1.425 1.509 -4.232 1.00 0.00 C ATOM 406 O SER A 29 -2.017 2.012 -5.187 1.00 0.00 O ATOM 407 CB SER A 29 -0.670 3.631 -3.131 1.00 0.00 C ATOM 408 OG SER A 29 -1.528 3.604 -2.005 1.00 0.00 O ATOM 0 H SER A 29 0.620 2.452 -5.436 1.00 0.00 H new ATOM 0 HA SER A 29 0.028 1.664 -2.665 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.220 4.216 -2.898 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.172 4.130 -3.960 1.00 0.00 H new ATOM 0 HG SER A 29 -1.771 4.520 -1.757 1.00 0.00 H new ATOM 414 N CYS A 30 -1.735 0.332 -3.738 1.00 0.00 N ATOM 415 CA CYS A 30 -2.796 -0.486 -4.302 1.00 0.00 C ATOM 416 C CYS A 30 -4.013 -0.441 -3.390 1.00 0.00 C ATOM 417 O CYS A 30 -3.872 -0.365 -2.171 1.00 0.00 O ATOM 418 CB CYS A 30 -2.317 -1.935 -4.459 1.00 0.00 C ATOM 419 SG CYS A 30 -0.765 -2.121 -5.407 1.00 0.00 S ATOM 0 H CYS A 30 -1.264 -0.088 -2.937 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.065 -0.095 -5.284 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.177 -2.368 -3.468 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.100 -2.512 -4.951 1.00 0.00 H new ATOM 424 N ARG A 31 -5.208 -0.464 -3.960 1.00 0.00 N ATOM 425 CA ARG A 31 -6.406 -0.497 -3.138 1.00 0.00 C ATOM 426 C ARG A 31 -6.676 -1.912 -2.657 1.00 0.00 C ATOM 427 O ARG A 31 -6.945 -2.810 -3.449 1.00 0.00 O ATOM 428 CB ARG A 31 -7.629 0.043 -3.883 1.00 0.00 C ATOM 429 CG ARG A 31 -8.934 -0.132 -3.111 1.00 0.00 C ATOM 430 CD ARG A 31 -8.904 0.583 -1.763 1.00 0.00 C ATOM 431 NE ARG A 31 -10.072 0.256 -0.937 1.00 0.00 N ATOM 432 CZ ARG A 31 -10.760 1.156 -0.233 1.00 0.00 C ATOM 433 NH1 ARG A 31 -10.395 2.431 -0.253 1.00 0.00 N ATOM 434 NH2 ARG A 31 -11.811 0.776 0.486 1.00 0.00 N ATOM 0 H ARG A 31 -5.373 -0.461 -4.967 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.228 0.152 -2.280 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.479 1.102 -4.093 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.713 -0.464 -4.844 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.762 0.253 -3.707 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.122 -1.194 -2.953 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.995 0.309 -1.228 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.866 1.660 -1.926 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.376 -0.717 -0.899 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.589 2.722 -0.806 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.920 3.120 0.285 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.092 -0.204 0.500 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.337 1.465 1.024 1.00 0.00 H new ATOM 448 N TYR A 32 -6.584 -2.098 -1.359 1.00 0.00 N ATOM 449 CA TYR A 32 -6.919 -3.365 -0.750 1.00 0.00 C ATOM 450 C TYR A 32 -8.330 -3.256 -0.195 1.00 0.00 C ATOM 451 O TYR A 32 -8.770 -2.173 0.182 1.00 0.00 O ATOM 452 CB TYR A 32 -5.921 -3.694 0.363 1.00 0.00 C ATOM 453 CG TYR A 32 -5.821 -5.167 0.688 1.00 0.00 C ATOM 454 CD1 TYR A 32 -4.963 -5.992 -0.030 1.00 0.00 C ATOM 455 CD2 TYR A 32 -6.574 -5.736 1.708 1.00 0.00 C ATOM 456 CE1 TYR A 32 -4.854 -7.337 0.261 1.00 0.00 C ATOM 457 CE2 TYR A 32 -6.471 -7.081 2.005 1.00 0.00 C ATOM 458 CZ TYR A 32 -5.612 -7.877 1.275 1.00 0.00 C ATOM 459 OH TYR A 32 -5.508 -9.218 1.568 1.00 0.00 O ATOM 0 H TYR A 32 -6.277 -1.382 -0.701 1.00 0.00 H new ATOM 0 HA TYR A 32 -6.870 -4.169 -1.485 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.936 -3.330 0.072 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -6.208 -3.153 1.265 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.371 -5.573 -0.830 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -7.251 -5.116 2.278 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.178 -7.962 -0.304 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -7.059 -7.507 2.804 1.00 0.00 H new ATOM 0 HH TYR A 32 -6.109 -9.438 2.310 1.00 0.00 H new ATOM 469 N PHE A 33 -9.034 -4.377 -0.155 1.00 0.00 N ATOM 470 CA PHE A 33 -10.447 -4.398 0.220 1.00 0.00 C ATOM 471 C PHE A 33 -10.689 -3.853 1.626 1.00 0.00 C ATOM 472 O PHE A 33 -11.825 -3.558 1.991 1.00 0.00 O ATOM 473 CB PHE A 33 -10.987 -5.820 0.117 1.00 0.00 C ATOM 474 CG PHE A 33 -10.985 -6.359 -1.289 1.00 0.00 C ATOM 475 CD1 PHE A 33 -12.000 -6.022 -2.172 1.00 0.00 C ATOM 476 CD2 PHE A 33 -9.970 -7.193 -1.730 1.00 0.00 C ATOM 477 CE1 PHE A 33 -12.002 -6.508 -3.465 1.00 0.00 C ATOM 478 CE2 PHE A 33 -9.968 -7.682 -3.022 1.00 0.00 C ATOM 479 CZ PHE A 33 -10.984 -7.338 -3.892 1.00 0.00 C ATOM 0 H PHE A 33 -8.649 -5.294 -0.379 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.975 -3.744 -0.474 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -10.389 -6.475 0.750 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -12.005 -5.843 0.506 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -12.798 -5.372 -1.845 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -9.171 -7.464 -1.056 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -12.799 -6.239 -4.142 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -9.172 -8.333 -3.352 1.00 0.00 H new ATOM 0 HZ PHE A 33 -10.982 -7.717 -4.903 1.00 0.00 H new ATOM 489 N LEU A 34 -9.629 -3.735 2.412 1.00 0.00 N ATOM 490 CA LEU A 34 -9.747 -3.218 3.770 1.00 0.00 C ATOM 491 C LEU A 34 -9.081 -1.853 3.919 1.00 0.00 C ATOM 492 O LEU A 34 -9.232 -1.199 4.951 1.00 0.00 O ATOM 493 CB LEU A 34 -9.152 -4.198 4.789 1.00 0.00 C ATOM 494 CG LEU A 34 -9.886 -5.532 4.924 1.00 0.00 C ATOM 495 CD1 LEU A 34 -11.386 -5.304 4.978 1.00 0.00 C ATOM 496 CD2 LEU A 34 -9.520 -6.470 3.787 1.00 0.00 C ATOM 0 H LEU A 34 -8.681 -3.989 2.136 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.812 -3.101 3.969 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.117 -4.399 4.512 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.133 -3.713 5.765 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.576 -6.004 5.856 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -11.896 -6.262 5.074 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -11.628 -4.676 5.836 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.712 -4.809 4.063 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -10.055 -7.412 3.906 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.795 -6.014 2.836 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -8.446 -6.658 3.802 1.00 0.00 H new ATOM 508 N GLY A 35 -8.345 -1.414 2.905 1.00 0.00 N ATOM 509 CA GLY A 35 -7.710 -0.117 2.992 1.00 0.00 C ATOM 510 C GLY A 35 -6.649 0.120 1.937 1.00 0.00 C ATOM 511 O GLY A 35 -6.746 -0.366 0.812 1.00 0.00 O ATOM 0 H GLY A 35 -8.179 -1.925 2.038 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.473 0.657 2.906 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.258 -0.010 3.978 1.00 0.00 H new ATOM 515 N THR A 36 -5.620 0.854 2.318 1.00 0.00 N ATOM 516 CA THR A 36 -4.608 1.304 1.388 1.00 0.00 C ATOM 517 C THR A 36 -3.366 0.425 1.467 1.00 0.00 C ATOM 518 O THR A 36 -2.639 0.452 2.458 1.00 0.00 O ATOM 519 CB THR A 36 -4.225 2.759 1.697 1.00 0.00 C ATOM 520 OG1 THR A 36 -5.400 3.503 2.049 1.00 0.00 O ATOM 521 CG2 THR A 36 -3.556 3.410 0.500 1.00 0.00 C ATOM 0 H THR A 36 -5.465 1.153 3.281 1.00 0.00 H new ATOM 0 HA THR A 36 -5.018 1.237 0.380 1.00 0.00 H new ATOM 0 HB THR A 36 -3.522 2.759 2.530 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.166 4.448 2.165 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.295 4.440 0.745 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.652 2.857 0.243 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.240 3.401 -0.349 1.00 0.00 H new ATOM 529 N CYS A 37 -3.137 -0.361 0.428 1.00 0.00 N ATOM 530 CA CYS A 37 -1.971 -1.228 0.362 1.00 0.00 C ATOM 531 C CYS A 37 -0.774 -0.445 -0.155 1.00 0.00 C ATOM 532 O CYS A 37 -0.543 -0.353 -1.361 1.00 0.00 O ATOM 533 CB CYS A 37 -2.257 -2.438 -0.539 1.00 0.00 C ATOM 534 SG CYS A 37 -0.807 -3.480 -0.911 1.00 0.00 S ATOM 0 H CYS A 37 -3.748 -0.417 -0.387 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.743 -1.595 1.363 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.017 -3.056 -0.062 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.680 -2.081 -1.478 1.00 0.00 H new ATOM 539 N CYS A 38 -0.024 0.138 0.765 1.00 0.00 N ATOM 540 CA CYS A 38 1.143 0.917 0.404 1.00 0.00 C ATOM 541 C CYS A 38 2.356 0.002 0.296 1.00 0.00 C ATOM 542 O CYS A 38 2.785 -0.602 1.281 1.00 0.00 O ATOM 543 CB CYS A 38 1.378 2.026 1.429 1.00 0.00 C ATOM 544 SG CYS A 38 0.124 3.353 1.410 1.00 0.00 S ATOM 0 H CYS A 38 -0.205 0.085 1.767 1.00 0.00 H new ATOM 0 HA CYS A 38 0.978 1.388 -0.565 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.405 1.583 2.425 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.358 2.467 1.250 1.00 0.00 H new ATOM 549 N THR A 39 2.902 -0.104 -0.905 1.00 0.00 N ATOM 550 CA THR A 39 3.927 -1.092 -1.184 1.00 0.00 C ATOM 551 C THR A 39 5.222 -0.472 -1.714 1.00 0.00 C ATOM 552 O THR A 39 5.251 0.113 -2.796 1.00 0.00 O ATOM 553 CB THR A 39 3.405 -2.128 -2.199 1.00 0.00 C ATOM 554 OG1 THR A 39 2.722 -1.467 -3.274 1.00 0.00 O ATOM 555 CG2 THR A 39 2.461 -3.114 -1.534 1.00 0.00 C ATOM 0 H THR A 39 2.651 0.483 -1.701 1.00 0.00 H new ATOM 0 HA THR A 39 4.159 -1.576 -0.235 1.00 0.00 H new ATOM 0 HB THR A 39 4.263 -2.674 -2.591 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.236 -0.681 -3.554 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.107 -3.834 -2.272 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.987 -3.640 -0.737 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.610 -2.577 -1.115 1.00 0.00 H new ATOM 563 N PRO A 40 6.305 -0.540 -0.929 1.00 0.00 N ATOM 564 CA PRO A 40 7.641 -0.270 -1.414 1.00 0.00 C ATOM 565 C PRO A 40 8.367 -1.553 -1.831 1.00 0.00 C ATOM 566 O PRO A 40 8.333 -1.948 -2.997 1.00 0.00 O ATOM 567 CB PRO A 40 8.325 0.373 -0.206 1.00 0.00 C ATOM 568 CG PRO A 40 7.534 -0.059 0.998 1.00 0.00 C ATOM 569 CD PRO A 40 6.313 -0.808 0.508 1.00 0.00 C ATOM 0 HA PRO A 40 7.644 0.360 -2.304 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.363 0.049 -0.127 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.336 1.459 -0.296 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.139 -0.696 1.643 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.238 0.806 1.591 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.386 -1.875 0.717 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.402 -0.450 0.989 1.00 0.00 H new ATOM 577 N ALA A 41 8.954 -2.221 -0.840 1.00 0.00 N ATOM 578 CA ALA A 41 9.753 -3.426 -1.023 1.00 0.00 C ATOM 579 C ALA A 41 10.464 -3.738 0.286 1.00 0.00 C ATOM 580 O ALA A 41 11.597 -4.215 0.295 1.00 0.00 O ATOM 581 CB ALA A 41 10.778 -3.259 -2.141 1.00 0.00 C ATOM 0 H ALA A 41 8.884 -1.930 0.135 1.00 0.00 H new ATOM 0 HA ALA A 41 9.092 -4.245 -1.306 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.354 -4.178 -2.247 1.00 0.00 H new ATOM 0 HB2 ALA A 41 10.263 -3.043 -3.077 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.450 -2.436 -1.899 1.00 0.00 H new ATOM 587 N ASP A 42 9.785 -3.468 1.395 1.00 0.00 N ATOM 588 CA ASP A 42 10.424 -3.505 2.701 1.00 0.00 C ATOM 589 C ASP A 42 9.443 -3.986 3.758 1.00 0.00 C ATOM 590 O ASP A 42 8.581 -3.187 4.181 1.00 0.00 O ATOM 591 CB ASP A 42 10.953 -2.116 3.070 1.00 0.00 C ATOM 592 CG ASP A 42 11.888 -2.144 4.262 1.00 0.00 C ATOM 593 OD1 ASP A 42 11.410 -2.091 5.415 1.00 0.00 O ATOM 594 OD2 ASP A 42 13.118 -2.202 4.053 1.00 0.00 O ATOM 595 OXT ASP A 42 9.541 -5.164 4.163 1.00 0.00 O ATOM 0 H ASP A 42 8.795 -3.222 1.414 1.00 0.00 H new ATOM 0 HA ASP A 42 11.261 -4.202 2.658 1.00 0.00 H new ATOM 0 HB2 ASP A 42 11.476 -1.691 2.213 1.00 0.00 H new ATOM 0 HB3 ASP A 42 10.112 -1.458 3.288 1.00 0.00 H new TER 600 ASP A 42