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 Single : A 1 GLY N :NH3+ -120:sc= 0.126 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 124:sc= 0.815 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0.311 (180deg=0.311) USER MOD Single : A 13 TYR OH : rot 126:sc= 0.755 USER MOD Single : A 16 TYR OH : rot 66:sc= 0.553 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0573 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -1.65! 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 -129:sc= 0.00794 USER MOD Single : A 39 THR OG1 : rot -150:sc= 0.195 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.414 -8.604 10.709 1.00 0.00 N ATOM 2 CA GLY A 1 1.620 -7.417 10.319 1.00 0.00 C ATOM 3 C GLY A 1 0.785 -7.681 9.087 1.00 0.00 C ATOM 4 O GLY A 1 0.856 -8.767 8.510 1.00 0.00 O ATOM 0 H1 GLY A 1 2.147 -8.900 11.670 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.227 -9.381 10.043 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.426 -8.367 10.689 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.969 -7.128 11.144 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.289 -6.577 10.132 1.00 0.00 H new ATOM 10 N THR A 2 0.001 -6.695 8.675 1.00 0.00 N ATOM 11 CA THR A 2 -0.847 -6.830 7.501 1.00 0.00 C ATOM 12 C THR A 2 -0.061 -6.553 6.219 1.00 0.00 C ATOM 13 O THR A 2 -0.282 -5.547 5.540 1.00 0.00 O ATOM 14 CB THR A 2 -2.065 -5.890 7.591 1.00 0.00 C ATOM 15 OG1 THR A 2 -1.664 -4.606 8.097 1.00 0.00 O ATOM 16 CG2 THR A 2 -3.140 -6.481 8.489 1.00 0.00 C ATOM 0 H THR A 2 -0.065 -5.789 9.139 1.00 0.00 H new ATOM 0 HA THR A 2 -1.204 -7.859 7.469 1.00 0.00 H new ATOM 0 HB THR A 2 -2.476 -5.771 6.588 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.923 -3.908 7.460 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.989 -5.799 8.537 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.466 -7.439 8.084 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.737 -6.629 9.491 1.00 0.00 H new ATOM 24 N ALA A 3 0.859 -7.456 5.901 1.00 0.00 N ATOM 25 CA ALA A 3 1.699 -7.321 4.719 1.00 0.00 C ATOM 26 C ALA A 3 0.873 -7.422 3.441 1.00 0.00 C ATOM 27 O ALA A 3 -0.138 -8.124 3.393 1.00 0.00 O ATOM 28 CB ALA A 3 2.795 -8.378 4.728 1.00 0.00 C ATOM 0 H ALA A 3 1.042 -8.295 6.451 1.00 0.00 H new ATOM 0 HA ALA A 3 2.160 -6.334 4.743 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.416 -8.266 3.839 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.411 -8.256 5.619 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.344 -9.370 4.733 1.00 0.00 H new ATOM 34 N CYS A 4 1.304 -6.713 2.415 1.00 0.00 N ATOM 35 CA CYS A 4 0.604 -6.709 1.144 1.00 0.00 C ATOM 36 C CYS A 4 1.600 -6.698 -0.004 1.00 0.00 C ATOM 37 O CYS A 4 2.737 -6.244 0.150 1.00 0.00 O ATOM 38 CB CYS A 4 -0.328 -5.499 1.051 1.00 0.00 C ATOM 39 SG CYS A 4 -1.251 -5.380 -0.519 1.00 0.00 S ATOM 0 H CYS A 4 2.140 -6.129 2.437 1.00 0.00 H new ATOM 0 HA CYS A 4 0.002 -7.615 1.076 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.040 -5.540 1.875 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.260 -4.591 1.183 1.00 0.00 H new ATOM 44 N SER A 5 1.176 -7.202 -1.149 1.00 0.00 N ATOM 45 CA SER A 5 2.040 -7.271 -2.310 1.00 0.00 C ATOM 46 C SER A 5 1.342 -6.721 -3.544 1.00 0.00 C ATOM 47 O SER A 5 0.176 -7.027 -3.807 1.00 0.00 O ATOM 48 CB SER A 5 2.471 -8.714 -2.560 1.00 0.00 C ATOM 49 OG SER A 5 3.012 -9.284 -1.383 1.00 0.00 O ATOM 0 H SER A 5 0.236 -7.570 -1.298 1.00 0.00 H new ATOM 0 HA SER A 5 2.921 -6.660 -2.112 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.616 -9.301 -2.895 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.212 -8.745 -3.359 1.00 0.00 H new ATOM 0 HG SER A 5 3.281 -10.209 -1.561 1.00 0.00 H new ATOM 55 N CYS A 6 2.061 -5.894 -4.275 1.00 0.00 N ATOM 56 CA CYS A 6 1.611 -5.386 -5.557 1.00 0.00 C ATOM 57 C CYS A 6 2.625 -5.796 -6.614 1.00 0.00 C ATOM 58 O CYS A 6 3.479 -5.002 -7.020 1.00 0.00 O ATOM 59 CB CYS A 6 1.462 -3.859 -5.520 1.00 0.00 C ATOM 60 SG CYS A 6 0.303 -3.251 -4.249 1.00 0.00 S ATOM 0 H CYS A 6 2.981 -5.552 -3.995 1.00 0.00 H new ATOM 0 HA CYS A 6 0.632 -5.803 -5.794 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.441 -3.414 -5.345 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.125 -3.514 -6.498 1.00 0.00 H new ATOM 65 N GLY A 7 2.553 -7.055 -7.025 1.00 0.00 N ATOM 66 CA GLY A 7 3.547 -7.602 -7.923 1.00 0.00 C ATOM 67 C GLY A 7 4.918 -7.630 -7.279 1.00 0.00 C ATOM 68 O GLY A 7 5.132 -8.322 -6.280 1.00 0.00 O ATOM 0 H GLY A 7 1.820 -7.709 -6.750 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.260 -8.612 -8.214 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.584 -7.005 -8.835 1.00 0.00 H new ATOM 72 N ASN A 8 5.838 -6.849 -7.825 1.00 0.00 N ATOM 73 CA ASN A 8 7.189 -6.763 -7.284 1.00 0.00 C ATOM 74 C ASN A 8 7.239 -5.820 -6.089 1.00 0.00 C ATOM 75 O ASN A 8 8.134 -5.922 -5.251 1.00 0.00 O ATOM 76 CB ASN A 8 8.181 -6.306 -8.357 1.00 0.00 C ATOM 77 CG ASN A 8 8.603 -7.434 -9.279 1.00 0.00 C ATOM 78 OD1 ASN A 8 7.856 -8.388 -9.500 1.00 0.00 O ATOM 79 ND2 ASN A 8 9.808 -7.338 -9.820 1.00 0.00 N ATOM 0 H ASN A 8 5.674 -6.264 -8.644 1.00 0.00 H new ATOM 0 HA ASN A 8 7.475 -7.761 -6.950 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.730 -5.508 -8.947 1.00 0.00 H new ATOM 0 HB3 ASN A 8 9.064 -5.886 -7.875 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.147 -8.070 -10.444 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.397 -6.532 -9.612 1.00 0.00 H new ATOM 86 N SER A 9 6.253 -4.934 -5.986 1.00 0.00 N ATOM 87 CA SER A 9 6.215 -3.974 -4.892 1.00 0.00 C ATOM 88 C SER A 9 5.702 -4.649 -3.623 1.00 0.00 C ATOM 89 O SER A 9 4.611 -5.216 -3.605 1.00 0.00 O ATOM 90 CB SER A 9 5.323 -2.782 -5.259 1.00 0.00 C ATOM 91 OG SER A 9 5.725 -2.199 -6.488 1.00 0.00 O ATOM 0 H SER A 9 5.476 -4.862 -6.642 1.00 0.00 H new ATOM 0 HA SER A 9 7.225 -3.607 -4.712 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.286 -3.109 -5.331 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.367 -2.034 -4.467 1.00 0.00 H new ATOM 0 HG SER A 9 5.138 -1.443 -6.699 1.00 0.00 H new ATOM 97 N LYS A 10 6.501 -4.608 -2.567 1.00 0.00 N ATOM 98 CA LYS A 10 6.129 -5.251 -1.310 1.00 0.00 C ATOM 99 C LYS A 10 5.960 -4.207 -0.222 1.00 0.00 C ATOM 100 O LYS A 10 6.708 -3.237 -0.179 1.00 0.00 O ATOM 101 CB LYS A 10 7.190 -6.268 -0.876 1.00 0.00 C ATOM 102 CG LYS A 10 7.458 -7.361 -1.890 1.00 0.00 C ATOM 103 CD LYS A 10 6.195 -8.124 -2.215 1.00 0.00 C ATOM 104 CE LYS A 10 6.464 -9.275 -3.170 1.00 0.00 C ATOM 105 NZ LYS A 10 7.144 -8.822 -4.413 1.00 0.00 N ATOM 0 H LYS A 10 7.407 -4.140 -2.552 1.00 0.00 H new ATOM 0 HA LYS A 10 5.186 -5.775 -1.467 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.122 -5.740 -0.674 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.874 -6.727 0.061 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.867 -6.924 -2.801 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.210 -8.047 -1.500 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.756 -8.510 -1.295 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.464 -7.447 -2.658 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.081 -10.023 -2.672 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.522 -9.759 -3.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.308 -9.638 -5.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.545 -8.128 -4.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.055 -8.383 -4.170 1.00 0.00 H new ATOM 119 N GLY A 11 4.980 -4.396 0.649 1.00 0.00 N ATOM 120 CA GLY A 11 4.764 -3.442 1.716 1.00 0.00 C ATOM 121 C GLY A 11 3.688 -3.877 2.682 1.00 0.00 C ATOM 122 O GLY A 11 3.496 -5.071 2.914 1.00 0.00 O ATOM 0 H GLY A 11 4.335 -5.186 0.637 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.697 -3.296 2.260 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.491 -2.478 1.286 1.00 0.00 H new ATOM 126 N ILE A 12 2.981 -2.905 3.237 1.00 0.00 N ATOM 127 CA ILE A 12 1.964 -3.167 4.252 1.00 0.00 C ATOM 128 C ILE A 12 0.656 -2.500 3.846 1.00 0.00 C ATOM 129 O ILE A 12 0.672 -1.397 3.296 1.00 0.00 O ATOM 130 CB ILE A 12 2.400 -2.619 5.637 1.00 0.00 C ATOM 131 CG1 ILE A 12 3.802 -3.122 6.015 1.00 0.00 C ATOM 132 CG2 ILE A 12 1.390 -3.000 6.714 1.00 0.00 C ATOM 133 CD1 ILE A 12 3.914 -4.629 6.114 1.00 0.00 C ATOM 0 H ILE A 12 3.092 -1.919 3.001 1.00 0.00 H new ATOM 0 HA ILE A 12 1.832 -4.246 4.329 1.00 0.00 H new ATOM 0 HB ILE A 12 2.436 -1.532 5.567 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.517 -2.764 5.274 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.088 -2.684 6.971 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.717 -2.605 7.676 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.415 -2.582 6.463 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.315 -4.086 6.774 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.934 -4.901 6.385 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.226 -4.996 6.876 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.662 -5.077 5.153 1.00 0.00 H new ATOM 145 N TYR A 13 -0.474 -3.151 4.093 1.00 0.00 N ATOM 146 CA TYR A 13 -1.748 -2.529 3.785 1.00 0.00 C ATOM 147 C TYR A 13 -2.432 -2.061 5.056 1.00 0.00 C ATOM 148 O TYR A 13 -2.555 -2.801 6.035 1.00 0.00 O ATOM 149 CB TYR A 13 -2.657 -3.441 2.938 1.00 0.00 C ATOM 150 CG TYR A 13 -3.725 -4.238 3.666 1.00 0.00 C ATOM 151 CD1 TYR A 13 -3.463 -5.521 4.134 1.00 0.00 C ATOM 152 CD2 TYR A 13 -5.017 -3.731 3.833 1.00 0.00 C ATOM 153 CE1 TYR A 13 -4.449 -6.275 4.744 1.00 0.00 C ATOM 154 CE2 TYR A 13 -6.001 -4.478 4.451 1.00 0.00 C ATOM 155 CZ TYR A 13 -5.714 -5.749 4.901 1.00 0.00 C ATOM 156 OH TYR A 13 -6.701 -6.503 5.493 1.00 0.00 O ATOM 0 H TYR A 13 -0.532 -4.086 4.496 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.548 -1.652 3.169 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.151 -2.822 2.190 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.021 -4.144 2.400 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.472 -5.936 4.019 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.250 -2.740 3.473 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.229 -7.272 5.096 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.992 -4.068 4.581 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.086 -6.006 6.245 1.00 0.00 H new ATOM 166 N TRP A 14 -2.835 -0.808 5.029 1.00 0.00 N ATOM 167 CA TRP A 14 -3.481 -0.168 6.157 1.00 0.00 C ATOM 168 C TRP A 14 -4.975 -0.120 5.904 1.00 0.00 C ATOM 169 O TRP A 14 -5.402 -0.036 4.757 1.00 0.00 O ATOM 170 CB TRP A 14 -2.939 1.252 6.328 1.00 0.00 C ATOM 171 CG TRP A 14 -1.480 1.319 6.677 1.00 0.00 C ATOM 172 CD1 TRP A 14 -0.422 0.913 5.909 1.00 0.00 C ATOM 173 CD2 TRP A 14 -0.922 1.851 7.881 1.00 0.00 C ATOM 174 NE1 TRP A 14 0.761 1.141 6.580 1.00 0.00 N ATOM 175 CE2 TRP A 14 0.478 1.721 7.789 1.00 0.00 C ATOM 176 CE3 TRP A 14 -1.471 2.421 9.032 1.00 0.00 C ATOM 177 CZ2 TRP A 14 1.333 2.140 8.807 1.00 0.00 C ATOM 178 CZ3 TRP A 14 -0.622 2.839 10.039 1.00 0.00 C ATOM 179 CH2 TRP A 14 0.767 2.696 9.921 1.00 0.00 C ATOM 0 H TRP A 14 -2.723 -0.200 4.218 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.279 -0.734 7.067 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.105 1.805 5.404 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.511 1.755 7.108 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.502 0.478 4.924 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.693 0.915 6.233 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -2.540 2.533 9.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.404 2.030 8.719 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -1.036 3.283 10.932 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.404 3.032 10.726 1.00 0.00 H new ATOM 190 N PHE A 15 -5.768 -0.159 6.958 1.00 0.00 N ATOM 191 CA PHE A 15 -7.211 -0.195 6.801 1.00 0.00 C ATOM 192 C PHE A 15 -7.769 1.192 6.505 1.00 0.00 C ATOM 193 O PHE A 15 -7.910 2.023 7.402 1.00 0.00 O ATOM 194 CB PHE A 15 -7.881 -0.791 8.037 1.00 0.00 C ATOM 195 CG PHE A 15 -7.622 -2.263 8.205 1.00 0.00 C ATOM 196 CD1 PHE A 15 -8.423 -3.190 7.560 1.00 0.00 C ATOM 197 CD2 PHE A 15 -6.582 -2.718 8.998 1.00 0.00 C ATOM 198 CE1 PHE A 15 -8.194 -4.544 7.703 1.00 0.00 C ATOM 199 CE2 PHE A 15 -6.347 -4.071 9.146 1.00 0.00 C ATOM 200 CZ PHE A 15 -7.155 -4.985 8.497 1.00 0.00 C ATOM 0 H PHE A 15 -5.442 -0.167 7.924 1.00 0.00 H new ATOM 0 HA PHE A 15 -7.434 -0.837 5.949 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -7.527 -0.264 8.923 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.956 -0.624 7.975 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -9.237 -2.850 6.937 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.948 -2.007 9.506 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.827 -5.257 7.195 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -5.533 -4.414 9.768 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.974 -6.044 8.611 1.00 0.00 H new ATOM 210 N TYR A 16 -8.048 1.417 5.224 1.00 0.00 N ATOM 211 CA TYR A 16 -8.677 2.641 4.724 1.00 0.00 C ATOM 212 C TYR A 16 -7.939 3.903 5.159 1.00 0.00 C ATOM 213 O TYR A 16 -8.341 4.580 6.129 1.00 0.00 O ATOM 214 CB TYR A 16 -10.149 2.697 5.146 1.00 0.00 C ATOM 215 CG TYR A 16 -10.975 1.578 4.551 1.00 0.00 C ATOM 216 CD1 TYR A 16 -11.316 1.585 3.203 1.00 0.00 C ATOM 217 CD2 TYR A 16 -11.404 0.510 5.330 1.00 0.00 C ATOM 218 CE1 TYR A 16 -12.056 0.558 2.650 1.00 0.00 C ATOM 219 CE2 TYR A 16 -12.147 -0.519 4.783 1.00 0.00 C ATOM 220 CZ TYR A 16 -12.470 -0.491 3.443 1.00 0.00 C ATOM 221 OH TYR A 16 -13.203 -1.518 2.894 1.00 0.00 O ATOM 0 H TYR A 16 -7.840 0.742 4.488 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.620 2.607 3.636 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -10.212 2.650 6.233 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.572 3.655 4.843 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -10.997 2.406 2.578 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -11.153 0.484 6.380 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -12.309 0.577 1.600 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.473 -1.341 5.402 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.647 -2.012 2.256 1.00 0.00 H new ATOM 231 N ARG A 17 -6.856 4.215 4.428 1.00 0.00 N ATOM 232 CA ARG A 17 -6.108 5.438 4.660 1.00 0.00 C ATOM 233 C ARG A 17 -6.220 6.342 3.441 1.00 0.00 C ATOM 234 O ARG A 17 -5.691 6.019 2.377 1.00 0.00 O ATOM 235 CB ARG A 17 -4.639 5.125 4.950 1.00 0.00 C ATOM 236 CG ARG A 17 -4.446 4.219 6.151 1.00 0.00 C ATOM 237 CD ARG A 17 -4.886 4.883 7.445 1.00 0.00 C ATOM 238 NE ARG A 17 -5.023 3.912 8.530 1.00 0.00 N ATOM 239 CZ ARG A 17 -4.557 4.094 9.766 1.00 0.00 C ATOM 240 NH1 ARG A 17 -3.866 5.188 10.073 1.00 0.00 N ATOM 241 NH2 ARG A 17 -4.773 3.172 10.697 1.00 0.00 N ATOM 0 H ARG A 17 -6.489 3.632 3.676 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.526 5.948 5.528 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.195 4.654 4.073 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.102 6.058 5.117 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.012 3.299 6.005 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.396 3.938 6.227 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.160 5.646 7.728 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.838 5.391 7.288 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.507 3.037 8.328 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.689 5.896 9.360 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.513 5.319 11.021 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.295 2.326 10.466 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.417 3.309 11.643 1.00 0.00 H new ATOM 255 N PRO A 18 -6.912 7.486 3.581 1.00 0.00 N ATOM 256 CA PRO A 18 -7.162 8.417 2.468 1.00 0.00 C ATOM 257 C PRO A 18 -5.873 8.911 1.820 1.00 0.00 C ATOM 258 O PRO A 18 -5.890 9.422 0.680 1.00 0.00 O ATOM 259 CB PRO A 18 -7.909 9.581 3.127 1.00 0.00 C ATOM 260 CG PRO A 18 -8.485 9.011 4.378 1.00 0.00 C ATOM 261 CD PRO A 18 -7.508 7.969 4.840 1.00 0.00 C ATOM 0 HA PRO A 18 -7.720 7.939 1.663 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.235 10.410 3.345 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.691 9.969 2.474 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.619 9.784 5.135 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -9.466 8.573 4.193 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.755 8.390 5.507 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -8.003 7.166 5.385 1.00 0.00 H new ATOM 269 N SER A 19 -4.763 8.750 2.549 1.00 0.00 N ATOM 270 CA SER A 19 -3.456 9.127 2.055 1.00 0.00 C ATOM 271 C SER A 19 -2.388 8.272 2.721 1.00 0.00 C ATOM 272 O SER A 19 -2.462 7.995 3.920 1.00 0.00 O ATOM 273 CB SER A 19 -3.200 10.613 2.316 1.00 0.00 C ATOM 274 OG SER A 19 -3.455 10.949 3.671 1.00 0.00 O ATOM 0 H SER A 19 -4.756 8.357 3.490 1.00 0.00 H new ATOM 0 HA SER A 19 -3.418 8.959 0.979 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.167 10.856 2.067 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.835 11.214 1.664 1.00 0.00 H new ATOM 0 HG SER A 19 -3.282 11.904 3.810 1.00 0.00 H new ATOM 280 N CYS A 20 -1.417 7.834 1.942 1.00 0.00 N ATOM 281 CA CYS A 20 -0.342 7.010 2.465 1.00 0.00 C ATOM 282 C CYS A 20 0.830 7.886 2.891 1.00 0.00 C ATOM 283 O CYS A 20 1.367 8.653 2.086 1.00 0.00 O ATOM 284 CB CYS A 20 0.109 5.995 1.413 1.00 0.00 C ATOM 285 SG CYS A 20 1.451 4.896 1.968 1.00 0.00 S ATOM 0 H CYS A 20 -1.350 8.035 0.944 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.709 6.467 3.336 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.747 5.387 1.120 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.438 6.532 0.523 1.00 0.00 H new ATOM 290 N PRO A 21 1.231 7.798 4.168 1.00 0.00 N ATOM 291 CA PRO A 21 2.342 8.584 4.699 1.00 0.00 C ATOM 292 C PRO A 21 3.674 8.111 4.135 1.00 0.00 C ATOM 293 O PRO A 21 4.019 6.933 4.234 1.00 0.00 O ATOM 294 CB PRO A 21 2.271 8.341 6.210 1.00 0.00 C ATOM 295 CG PRO A 21 1.588 7.025 6.351 1.00 0.00 C ATOM 296 CD PRO A 21 0.638 6.915 5.189 1.00 0.00 C ATOM 0 HA PRO A 21 2.270 9.639 4.435 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.266 8.320 6.655 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.714 9.132 6.712 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.311 6.209 6.341 1.00 0.00 H new ATOM 0 HG3 PRO A 21 1.052 6.965 7.298 1.00 0.00 H new ATOM 0 HD2 PRO A 21 0.558 5.888 4.833 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.367 7.237 5.462 1.00 0.00 H new ATOM 304 N THR A 22 4.424 9.024 3.545 1.00 0.00 N ATOM 305 CA THR A 22 5.663 8.677 2.883 1.00 0.00 C ATOM 306 C THR A 22 6.794 8.465 3.891 1.00 0.00 C ATOM 307 O THR A 22 7.728 9.259 3.978 1.00 0.00 O ATOM 308 CB THR A 22 6.047 9.782 1.892 1.00 0.00 C ATOM 309 OG1 THR A 22 4.889 10.580 1.599 1.00 0.00 O ATOM 310 CG2 THR A 22 6.579 9.183 0.603 1.00 0.00 C ATOM 0 H THR A 22 4.192 10.017 3.512 1.00 0.00 H new ATOM 0 HA THR A 22 5.511 7.740 2.347 1.00 0.00 H new ATOM 0 HB THR A 22 6.825 10.399 2.341 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.131 11.289 0.967 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.846 9.983 -0.087 1.00 0.00 H new ATOM 0 HG22 THR A 22 7.461 8.581 0.819 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.812 8.554 0.150 1.00 0.00 H new ATOM 318 N ASP A 23 6.681 7.391 4.662 1.00 0.00 N ATOM 319 CA ASP A 23 7.702 7.028 5.634 1.00 0.00 C ATOM 320 C ASP A 23 8.747 6.120 4.996 1.00 0.00 C ATOM 321 O ASP A 23 9.935 6.439 4.974 1.00 0.00 O ATOM 322 CB ASP A 23 7.066 6.335 6.837 1.00 0.00 C ATOM 323 CG ASP A 23 8.089 5.940 7.884 1.00 0.00 C ATOM 324 OD1 ASP A 23 8.662 6.840 8.526 1.00 0.00 O ATOM 325 OD2 ASP A 23 8.328 4.727 8.065 1.00 0.00 O ATOM 0 H ASP A 23 5.886 6.753 4.632 1.00 0.00 H new ATOM 0 HA ASP A 23 8.194 7.939 5.974 1.00 0.00 H new ATOM 0 HB2 ASP A 23 6.328 6.999 7.287 1.00 0.00 H new ATOM 0 HB3 ASP A 23 6.533 5.446 6.501 1.00 0.00 H new ATOM 330 N ARG A 24 8.290 4.998 4.448 1.00 0.00 N ATOM 331 CA ARG A 24 9.185 4.038 3.804 1.00 0.00 C ATOM 332 C ARG A 24 9.351 4.357 2.323 1.00 0.00 C ATOM 333 O ARG A 24 9.650 3.473 1.527 1.00 0.00 O ATOM 334 CB ARG A 24 8.654 2.607 3.939 1.00 0.00 C ATOM 335 CG ARG A 24 8.504 2.106 5.361 1.00 0.00 C ATOM 336 CD ARG A 24 8.035 0.661 5.369 1.00 0.00 C ATOM 337 NE ARG A 24 7.686 0.210 6.707 1.00 0.00 N ATOM 338 CZ ARG A 24 7.506 -1.069 7.037 1.00 0.00 C ATOM 339 NH1 ARG A 24 7.641 -2.027 6.126 1.00 0.00 N ATOM 340 NH2 ARG A 24 7.190 -1.390 8.284 1.00 0.00 N ATOM 0 H ARG A 24 7.306 4.730 4.436 1.00 0.00 H new ATOM 0 HA ARG A 24 10.149 4.115 4.307 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.684 2.549 3.446 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.325 1.936 3.403 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.457 2.188 5.884 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.790 2.729 5.899 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.170 0.557 4.714 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.820 0.022 4.964 1.00 0.00 H new ATOM 0 HE ARG A 24 7.572 0.914 7.436 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.884 -1.786 5.165 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.501 -3.003 6.388 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.085 -0.659 8.988 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.052 -2.368 8.539 1.00 0.00 H new ATOM 354 N GLY A 25 9.119 5.611 1.949 1.00 0.00 N ATOM 355 CA GLY A 25 9.246 6.013 0.553 1.00 0.00 C ATOM 356 C GLY A 25 8.428 5.139 -0.382 1.00 0.00 C ATOM 357 O GLY A 25 8.818 4.938 -1.547 1.00 0.00 O ATOM 0 H GLY A 25 8.845 6.359 2.586 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.928 7.050 0.447 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.295 5.970 0.260 1.00 0.00 H new ATOM 361 N TYR A 26 7.321 4.596 0.173 1.00 0.00 N ATOM 362 CA TYR A 26 6.382 3.727 -0.548 1.00 0.00 C ATOM 363 C TYR A 26 6.263 4.087 -2.028 1.00 0.00 C ATOM 364 O TYR A 26 6.005 5.239 -2.386 1.00 0.00 O ATOM 365 CB TYR A 26 5.000 3.806 0.105 1.00 0.00 C ATOM 366 CG TYR A 26 4.999 3.453 1.576 1.00 0.00 C ATOM 367 CD1 TYR A 26 5.246 2.155 1.998 1.00 0.00 C ATOM 368 CD2 TYR A 26 4.736 4.416 2.541 1.00 0.00 C ATOM 369 CE1 TYR A 26 5.233 1.825 3.340 1.00 0.00 C ATOM 370 CE2 TYR A 26 4.724 4.093 3.884 1.00 0.00 C ATOM 371 CZ TYR A 26 4.973 2.800 4.277 1.00 0.00 C ATOM 372 OH TYR A 26 4.961 2.478 5.612 1.00 0.00 O ATOM 0 H TYR A 26 7.057 4.755 1.146 1.00 0.00 H new ATOM 0 HA TYR A 26 6.776 2.712 -0.489 1.00 0.00 H new ATOM 0 HB2 TYR A 26 4.608 4.816 -0.017 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.321 3.135 -0.421 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.452 1.389 1.265 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.538 5.433 2.237 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.426 0.809 3.652 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.520 4.854 4.623 1.00 0.00 H new ATOM 0 HH TYR A 26 4.763 3.279 6.140 1.00 0.00 H new ATOM 382 N THR A 27 6.434 3.083 -2.876 1.00 0.00 N ATOM 383 CA THR A 27 6.450 3.281 -4.314 1.00 0.00 C ATOM 384 C THR A 27 5.025 3.322 -4.857 1.00 0.00 C ATOM 385 O THR A 27 4.685 4.155 -5.699 1.00 0.00 O ATOM 386 CB THR A 27 7.228 2.141 -5.000 1.00 0.00 C ATOM 387 OG1 THR A 27 8.438 1.877 -4.275 1.00 0.00 O ATOM 388 CG2 THR A 27 7.566 2.495 -6.439 1.00 0.00 C ATOM 0 H THR A 27 6.565 2.114 -2.586 1.00 0.00 H new ATOM 0 HA THR A 27 6.942 4.230 -4.526 1.00 0.00 H new ATOM 0 HB THR A 27 6.596 1.253 -5.004 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.930 1.151 -4.712 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.115 1.672 -6.897 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.646 2.672 -6.996 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.180 3.395 -6.458 1.00 0.00 H new ATOM 396 N GLY A 28 4.197 2.417 -4.360 1.00 0.00 N ATOM 397 CA GLY A 28 2.817 2.368 -4.779 1.00 0.00 C ATOM 398 C GLY A 28 1.864 2.334 -3.604 1.00 0.00 C ATOM 399 O GLY A 28 2.263 2.045 -2.472 1.00 0.00 O ATOM 0 H GLY A 28 4.460 1.713 -3.670 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.596 3.237 -5.399 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.658 1.486 -5.399 1.00 0.00 H new ATOM 403 N SER A 29 0.610 2.651 -3.869 1.00 0.00 N ATOM 404 CA SER A 29 -0.427 2.613 -2.857 1.00 0.00 C ATOM 405 C SER A 29 -1.669 1.938 -3.425 1.00 0.00 C ATOM 406 O SER A 29 -2.610 2.599 -3.861 1.00 0.00 O ATOM 407 CB SER A 29 -0.753 4.031 -2.387 1.00 0.00 C ATOM 408 OG SER A 29 0.422 4.709 -1.973 1.00 0.00 O ATOM 0 H SER A 29 0.283 2.941 -4.790 1.00 0.00 H new ATOM 0 HA SER A 29 -0.075 2.040 -1.999 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.232 4.585 -3.194 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.464 3.991 -1.562 1.00 0.00 H new ATOM 0 HG SER A 29 0.190 5.614 -1.678 1.00 0.00 H new ATOM 414 N CYS A 30 -1.656 0.616 -3.427 1.00 0.00 N ATOM 415 CA CYS A 30 -2.723 -0.165 -4.045 1.00 0.00 C ATOM 416 C CYS A 30 -3.964 -0.177 -3.160 1.00 0.00 C ATOM 417 O CYS A 30 -3.861 -0.346 -1.950 1.00 0.00 O ATOM 418 CB CYS A 30 -2.244 -1.598 -4.284 1.00 0.00 C ATOM 419 SG CYS A 30 -0.653 -1.711 -5.166 1.00 0.00 S ATOM 0 H CYS A 30 -0.915 0.055 -3.006 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.982 0.296 -4.998 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.152 -2.104 -3.323 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.003 -2.133 -4.855 1.00 0.00 H new ATOM 424 N ARG A 31 -5.136 0.007 -3.751 1.00 0.00 N ATOM 425 CA ARG A 31 -6.367 -0.059 -2.982 1.00 0.00 C ATOM 426 C ARG A 31 -6.745 -1.509 -2.750 1.00 0.00 C ATOM 427 O ARG A 31 -7.329 -2.160 -3.614 1.00 0.00 O ATOM 428 CB ARG A 31 -7.517 0.663 -3.687 1.00 0.00 C ATOM 429 CG ARG A 31 -8.241 1.673 -2.803 1.00 0.00 C ATOM 430 CD ARG A 31 -8.689 1.075 -1.466 1.00 0.00 C ATOM 431 NE ARG A 31 -9.697 0.017 -1.616 1.00 0.00 N ATOM 432 CZ ARG A 31 -11.008 0.243 -1.711 1.00 0.00 C ATOM 433 NH1 ARG A 31 -11.483 1.479 -1.612 1.00 0.00 N ATOM 434 NH2 ARG A 31 -11.850 -0.771 -1.880 1.00 0.00 N ATOM 0 H ARG A 31 -5.259 0.200 -4.745 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.192 0.441 -2.029 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.127 1.177 -4.566 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.235 -0.076 -4.042 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.583 2.522 -2.614 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.112 2.056 -3.335 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.820 0.670 -0.947 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.094 1.868 -0.838 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.374 -0.950 -1.650 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.845 2.260 -1.463 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -12.486 1.647 -1.685 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.494 -1.725 -1.937 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.852 -0.595 -1.952 1.00 0.00 H new ATOM 448 N TYR A 32 -6.384 -2.013 -1.587 1.00 0.00 N ATOM 449 CA TYR A 32 -6.735 -3.361 -1.201 1.00 0.00 C ATOM 450 C TYR A 32 -8.174 -3.366 -0.720 1.00 0.00 C ATOM 451 O TYR A 32 -8.715 -2.298 -0.417 1.00 0.00 O ATOM 452 CB TYR A 32 -5.802 -3.858 -0.093 1.00 0.00 C ATOM 453 CG TYR A 32 -5.574 -5.355 -0.093 1.00 0.00 C ATOM 454 CD1 TYR A 32 -4.754 -5.942 -1.047 1.00 0.00 C ATOM 455 CD2 TYR A 32 -6.162 -6.177 0.860 1.00 0.00 C ATOM 456 CE1 TYR A 32 -4.523 -7.303 -1.055 1.00 0.00 C ATOM 457 CE2 TYR A 32 -5.938 -7.542 0.861 1.00 0.00 C ATOM 458 CZ TYR A 32 -5.117 -8.102 -0.100 1.00 0.00 C ATOM 459 OH TYR A 32 -4.887 -9.461 -0.105 1.00 0.00 O ATOM 0 H TYR A 32 -5.843 -1.503 -0.889 1.00 0.00 H new ATOM 0 HA TYR A 32 -6.629 -4.029 -2.056 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.840 -3.356 -0.193 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -6.216 -3.566 0.872 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.287 -5.322 -1.798 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.804 -5.743 1.612 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.881 -7.740 -1.805 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.402 -8.167 1.609 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.378 -9.879 0.633 1.00 0.00 H new ATOM 469 N PHE A 33 -8.793 -4.531 -0.646 1.00 0.00 N ATOM 470 CA PHE A 33 -10.209 -4.620 -0.309 1.00 0.00 C ATOM 471 C PHE A 33 -10.531 -3.844 0.974 1.00 0.00 C ATOM 472 O PHE A 33 -11.592 -3.221 1.083 1.00 0.00 O ATOM 473 CB PHE A 33 -10.626 -6.085 -0.165 1.00 0.00 C ATOM 474 CG PHE A 33 -12.117 -6.298 -0.203 1.00 0.00 C ATOM 475 CD1 PHE A 33 -12.819 -6.141 -1.389 1.00 0.00 C ATOM 476 CD2 PHE A 33 -12.815 -6.657 0.939 1.00 0.00 C ATOM 477 CE1 PHE A 33 -14.187 -6.335 -1.434 1.00 0.00 C ATOM 478 CE2 PHE A 33 -14.183 -6.851 0.900 1.00 0.00 C ATOM 479 CZ PHE A 33 -14.869 -6.689 -0.288 1.00 0.00 C ATOM 0 H PHE A 33 -8.341 -5.430 -0.814 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.776 -4.166 -1.122 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -10.165 -6.665 -0.964 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -10.236 -6.473 0.776 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -12.290 -5.864 -2.289 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -12.284 -6.787 1.870 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -14.721 -6.210 -2.364 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -14.715 -7.129 1.798 1.00 0.00 H new ATOM 0 HZ PHE A 33 -15.938 -6.839 -0.320 1.00 0.00 H new ATOM 489 N LEU A 34 -9.606 -3.849 1.931 1.00 0.00 N ATOM 490 CA LEU A 34 -9.848 -3.193 3.211 1.00 0.00 C ATOM 491 C LEU A 34 -8.917 -2.010 3.458 1.00 0.00 C ATOM 492 O LEU A 34 -8.792 -1.560 4.594 1.00 0.00 O ATOM 493 CB LEU A 34 -9.724 -4.182 4.380 1.00 0.00 C ATOM 494 CG LEU A 34 -10.785 -5.286 4.447 1.00 0.00 C ATOM 495 CD1 LEU A 34 -12.174 -4.715 4.215 1.00 0.00 C ATOM 496 CD2 LEU A 34 -10.479 -6.385 3.448 1.00 0.00 C ATOM 0 H LEU A 34 -8.693 -4.295 1.846 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.869 -2.814 3.157 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.742 -4.653 4.328 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.758 -3.617 5.312 1.00 0.00 H new ATOM 0 HG LEU A 34 -10.762 -5.720 5.447 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -12.910 -5.517 4.267 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -12.394 -3.970 4.980 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -12.216 -4.248 3.231 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -11.244 -7.158 3.512 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -10.468 -5.968 2.441 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -9.505 -6.819 3.672 1.00 0.00 H new ATOM 508 N GLY A 35 -8.261 -1.490 2.429 1.00 0.00 N ATOM 509 CA GLY A 35 -7.487 -0.287 2.646 1.00 0.00 C ATOM 510 C GLY A 35 -6.399 -0.029 1.629 1.00 0.00 C ATOM 511 O GLY A 35 -6.555 -0.309 0.446 1.00 0.00 O ATOM 0 H GLY A 35 -8.250 -1.864 1.480 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.166 0.566 2.653 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.032 -0.340 3.635 1.00 0.00 H new ATOM 515 N THR A 36 -5.290 0.504 2.110 1.00 0.00 N ATOM 516 CA THR A 36 -4.236 1.006 1.250 1.00 0.00 C ATOM 517 C THR A 36 -2.951 0.196 1.412 1.00 0.00 C ATOM 518 O THR A 36 -2.323 0.217 2.470 1.00 0.00 O ATOM 519 CB THR A 36 -3.947 2.485 1.579 1.00 0.00 C ATOM 520 OG1 THR A 36 -5.182 3.194 1.761 1.00 0.00 O ATOM 521 CG2 THR A 36 -3.143 3.144 0.468 1.00 0.00 C ATOM 0 H THR A 36 -5.096 0.600 3.107 1.00 0.00 H new ATOM 0 HA THR A 36 -4.577 0.913 0.219 1.00 0.00 H new ATOM 0 HB THR A 36 -3.363 2.521 2.498 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.179 4.004 1.209 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.953 4.186 0.725 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.194 2.621 0.346 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.705 3.097 -0.465 1.00 0.00 H new ATOM 529 N CYS A 37 -2.582 -0.526 0.366 1.00 0.00 N ATOM 530 CA CYS A 37 -1.336 -1.252 0.322 1.00 0.00 C ATOM 531 C CYS A 37 -0.190 -0.314 -0.011 1.00 0.00 C ATOM 532 O CYS A 37 0.093 -0.053 -1.184 1.00 0.00 O ATOM 533 CB CYS A 37 -1.415 -2.358 -0.728 1.00 0.00 C ATOM 534 SG CYS A 37 -2.461 -3.768 -0.264 1.00 0.00 S ATOM 0 H CYS A 37 -3.146 -0.621 -0.478 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.157 -1.696 1.301 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.793 -1.932 -1.657 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -0.407 -2.721 -0.931 1.00 0.00 H new ATOM 539 N CYS A 38 0.446 0.202 1.025 1.00 0.00 N ATOM 540 CA CYS A 38 1.615 1.041 0.865 1.00 0.00 C ATOM 541 C CYS A 38 2.821 0.154 0.608 1.00 0.00 C ATOM 542 O CYS A 38 3.316 -0.523 1.515 1.00 0.00 O ATOM 543 CB CYS A 38 1.822 1.901 2.111 1.00 0.00 C ATOM 544 SG CYS A 38 0.517 3.143 2.381 1.00 0.00 S ATOM 0 H CYS A 38 0.167 0.051 1.995 1.00 0.00 H new ATOM 0 HA CYS A 38 1.478 1.713 0.018 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.876 1.250 2.984 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.783 2.410 2.033 1.00 0.00 H new ATOM 549 N THR A 39 3.270 0.131 -0.636 1.00 0.00 N ATOM 550 CA THR A 39 4.280 -0.819 -1.052 1.00 0.00 C ATOM 551 C THR A 39 5.475 -0.151 -1.731 1.00 0.00 C ATOM 552 O THR A 39 5.353 0.438 -2.804 1.00 0.00 O ATOM 553 CB THR A 39 3.669 -1.862 -2.014 1.00 0.00 C ATOM 554 OG1 THR A 39 2.957 -1.204 -3.070 1.00 0.00 O ATOM 555 CG2 THR A 39 2.721 -2.796 -1.279 1.00 0.00 C ATOM 0 H THR A 39 2.949 0.760 -1.372 1.00 0.00 H new ATOM 0 HA THR A 39 4.642 -1.305 -0.146 1.00 0.00 H new ATOM 0 HB THR A 39 4.487 -2.449 -2.431 1.00 0.00 H new ATOM 0 HG1 THR A 39 2.221 -1.775 -3.373 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.306 -3.519 -1.981 1.00 0.00 H new ATOM 0 HG22 THR A 39 3.264 -3.322 -0.494 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.912 -2.217 -0.834 1.00 0.00 H new ATOM 563 N PRO A 40 6.640 -0.169 -1.077 1.00 0.00 N ATOM 564 CA PRO A 40 7.905 0.058 -1.737 1.00 0.00 C ATOM 565 C PRO A 40 8.531 -1.276 -2.155 1.00 0.00 C ATOM 566 O PRO A 40 8.344 -1.744 -3.282 1.00 0.00 O ATOM 567 CB PRO A 40 8.742 0.757 -0.657 1.00 0.00 C ATOM 568 CG PRO A 40 8.071 0.450 0.656 1.00 0.00 C ATOM 569 CD PRO A 40 6.823 -0.351 0.363 1.00 0.00 C ATOM 0 HA PRO A 40 7.824 0.647 -2.650 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.769 0.393 -0.664 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.784 1.832 -0.831 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.742 -0.113 1.305 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.819 1.372 1.180 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.949 -1.402 0.623 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.966 0.017 0.928 1.00 0.00 H new ATOM 577 N ALA A 41 9.224 -1.905 -1.218 1.00 0.00 N ATOM 578 CA ALA A 41 9.755 -3.246 -1.403 1.00 0.00 C ATOM 579 C ALA A 41 10.092 -3.853 -0.049 1.00 0.00 C ATOM 580 O ALA A 41 10.952 -4.726 0.055 1.00 0.00 O ATOM 581 CB ALA A 41 10.984 -3.224 -2.299 1.00 0.00 C ATOM 0 H ALA A 41 9.434 -1.499 -0.306 1.00 0.00 H new ATOM 0 HA ALA A 41 8.997 -3.859 -1.891 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.363 -4.239 -2.422 1.00 0.00 H new ATOM 0 HB2 ALA A 41 10.716 -2.816 -3.274 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.755 -2.602 -1.844 1.00 0.00 H new ATOM 587 N ASP A 42 9.383 -3.399 0.978 1.00 0.00 N ATOM 588 CA ASP A 42 9.701 -3.743 2.360 1.00 0.00 C ATOM 589 C ASP A 42 8.461 -3.637 3.238 1.00 0.00 C ATOM 590 O ASP A 42 7.952 -2.510 3.413 1.00 0.00 O ATOM 591 CB ASP A 42 10.806 -2.824 2.887 1.00 0.00 C ATOM 592 CG ASP A 42 10.985 -2.923 4.387 1.00 0.00 C ATOM 593 OD1 ASP A 42 11.379 -4.001 4.877 1.00 0.00 O ATOM 594 OD2 ASP A 42 10.761 -1.912 5.083 1.00 0.00 O ATOM 595 OXT ASP A 42 8.004 -4.684 3.752 1.00 0.00 O ATOM 0 H ASP A 42 8.575 -2.785 0.878 1.00 0.00 H new ATOM 0 HA ASP A 42 10.054 -4.774 2.390 1.00 0.00 H new ATOM 0 HB2 ASP A 42 11.746 -3.075 2.396 1.00 0.00 H new ATOM 0 HB3 ASP A 42 10.573 -1.793 2.621 1.00 0.00 H new TER 600 ASP A 42